data_ca150920_1_1 _audit_creation_date 2020-09-15 _audit_creation_method ; Olex2 1.3 (compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) ; _shelx_SHELXL_version_number '2018/3' loop_ _audit_author_name _audit_author_email _audit_author_address 'Balkenhohl, M.' mbalkenhohl@ethz.ch LOC-Carreira _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_acknowledgements ; X-Ray services provided by SMoCC - The Small Molecule Crystallography Center of ETH Zurich. ; _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C22 H24 N2 O2 S' _chemical_formula_sum 'C22 H24 N2 O2 S' _chemical_formula_weight 380.49 _chemical_melting_point ? _chemical_oxdiff_formula C22H24N2O2S 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' 'N' 'N' 0.0311 0.0180 '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' 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.01790(10) _cell_length_b 8.8113(2) _cell_length_c 18.0991(2) _cell_angle_alpha 93.6700(10) _cell_angle_beta 91.3400(10) _cell_angle_gamma 91.3820(10) _cell_volume 957.17(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 14991 _cell_measurement_temperature 100.0(1) _cell_measurement_theta_max 79.1410 _cell_measurement_theta_min 2.4480 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 1.654 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.559 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.320 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 404 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 0 -12 0.0184 -2 -5 0 0.0828 1 -6 0 0.0607 4 2 0 0.0851 1 5 0 0.0588 -1 6 0 0.0567 3 -4 0 0.0793 -1 5 2 0.0580 3 1 -7 0.0751 1 5 -3 0.0597 2 1 -10 0.0497 1 -4 -7 0.0560 -1 -2 11 0.0301 1 0 -12 0.0258 -1 -5 -5 0.0669 -2 2 -9 0.0483 2 4 7 0.0685 1 5 3 0.0559 -3 2 -3 0.0716 -4 1 4 0.0774 -2 0 10 0.0509 -1 -4 9 0.0426 -1 -1 11 0.0333 -1 4 7 0.0495 0 -3 11 0.0227 0 4 9 0.0469 1 -3 10 0.0276 0 4 7 0.0467 _exptl_crystal_size_max 0.198 _exptl_crystal_size_mid 0.121 _exptl_crystal_size_min 0.055 loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -0.0787 0.4041 -11.7371 0.1297 0.9915 -0.0092 -1.8283 -4.9771 0.1076 -0.5037 0.0642 -0.8615 1.0833 -5.5127 -0.2882 0.2312 -0.0321 -0.9724 3.5778 2.1678 -0.4114 0.9256 -0.1203 0.3589 1.0261 5.4666 0.0105 0.3040 -0.0379 0.9519 -0.7091 5.6293 0.2423 -0.1353 0.0196 0.9906 2.5105 -4.4497 -0.4471 0.6020 -0.0802 -0.7944 -0.9366 5.4356 1.9634 -0.2157 -0.1155 0.9696 3.0203 1.4328 -7.1464 0.8627 0.4698 0.1870 1.3523 5.1636 -3.3940 0.4261 0.2336 0.8740 1.8793 0.5130 -10.4152 0.6080 0.7939 0.0092 1.4198 -3.8447 -7.2596 0.4167 0.5421 -0.7297 -0.6794 -1.6301 11.3000 -0.3256 -0.9231 -0.2047 0.7342 0.4209 -11.5862 0.3330 0.9429 -0.0092 -1.1613 -4.5715 -5.2929 -0.2649 0.4897 -0.8307 -2.3065 1.9673 -8.7215 -0.4569 0.8387 0.2962 1.6393 3.5731 7.0045 0.3559 -0.6563 0.6653 0.6235 5.2667 3.2975 0.1598 -0.2970 0.9414 -3.4912 2.3108 -2.7901 -0.8268 0.3927 0.4027 -3.5678 1.4604 3.9849 -0.9375 -0.1752 0.3006 -1.8887 0.1090 10.3864 -0.6049 -0.7901 0.0995 -0.8523 -3.5162 9.3619 -0.3607 -0.7553 -0.5473 -1.1008 -1.1515 11.2131 -0.4269 -0.8964 -0.1194 -0.7964 4.3529 6.7671 -0.2491 -0.5274 0.8122 0.1377 -2.5488 10.8165 -0.1211 -0.9200 -0.3729 -0.0563 3.5449 8.7318 -0.0936 -0.7267 0.6806 0.8730 -2.8958 10.1179 0.0703 -0.8942 -0.4420 0.3962 4.3186 6.9527 0.0491 -0.5959 0.8016 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0427 _diffrn_reflns_av_unetI/netI 0.0279 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.969 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 23188 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.969 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 80.023 _diffrn_reflns_theta_min 2.447 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.0(1) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.8140 _diffrn_detector_type 'Pilatus 300K' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.969 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -51.00 12.00 0.50 0.12 -- -26.00 99.00 63.76 126 2 \w -68.00 -17.00 0.50 0.12 -- -38.00 91.00 68.77 102 3 \w -70.00 -38.00 0.50 0.12 -- -48.37 -57.00 0.00 64 4 \w -80.00 -36.00 0.50 0.12 -- -48.37 -38.00 90.00 88 5 \w -109.00 -83.00 0.50 0.12 -- -48.37 -57.00 0.00 52 6 \w -63.00 -25.00 0.50 0.12 -- -48.37 -77.00-120.00 76 7 \w 38.00 83.00 0.50 0.12 -- 48.37 38.00-150.00 90 8 \w 25.00 61.00 0.50 0.12 -- 48.37 77.00 90.00 72 9 \w 32.00 65.00 0.50 0.12 -- 48.37 62.00 62.28 66 10 \w 25.00 51.00 0.50 0.12 -- 48.37 77.00-120.00 52 11 \w 94.00 120.00 0.50 0.12 -- 48.37 57.00 -60.00 52 12 \w 25.00 66.00 0.50 0.12 -- 48.37 77.00-180.00 82 13 \w 95.00 121.00 0.50 0.12 -- 48.37 38.00-150.00 52 14 \w 87.00 114.00 0.50 0.12 -- 48.37 77.00 90.00 54 15 \w 34.00 69.00 0.50 0.12 -- 48.37 57.00 90.00 70 16 \w 34.00 76.00 0.50 0.12 -- 48.37 57.00 0.00 84 17 \w 65.00 114.00 0.50 0.12 -- 48.37 178.00 30.00 98 18 \w 33.00 70.00 0.50 0.12 -- 48.37 57.00 -60.00 74 19 \w 37.00 86.00 0.50 0.12 -- 48.37 38.00 -60.00 98 20 \w 37.00 64.00 0.50 0.12 -- 62.00 80.00 23.04 54 21 \w 39.00 65.00 0.50 0.12 -- 62.00 79.00 75.97 52 22 \w 76.00 102.00 0.50 0.12 -- 62.00 79.00 75.97 52 23 \w -78.00 -48.00 0.50 0.30 -- -70.00 -73.00 123.66 60 24 \w 46.00 84.00 0.50 0.12 -- 70.00 77.00 -64.30 76 25 \w -71.00 -46.00 0.50 0.30 -- -70.00 -77.00 30.00 50 26 \w 46.00 72.00 0.50 0.12 -- 70.00 79.00 -42.22 52 27 \w -80.00 -47.00 0.50 0.30 -- -70.00 -75.00 107.17 66 28 \w 47.00 73.00 0.50 0.12 -- 70.00 76.00-102.88 52 29 \w -86.00 -55.00 0.50 0.30 -- -70.00 -57.00 150.00 62 30 \w 76.00 103.00 0.50 0.12 -- 70.00 75.00-151.19 54 31 \w -71.00 -46.00 0.50 0.30 -- -70.00 -77.00 90.00 50 32 \w -84.00 -13.00 0.50 0.30 -- -70.00 125.00-180.00 142 33 \w -75.00 -46.00 0.50 0.30 -- -70.00 -77.00 0.00 58 34 \w 51.00 95.00 0.50 0.12 -- 70.00 75.00 78.54 88 35 \w -76.00 -49.00 0.50 0.30 -- -70.00 -77.00-150.00 54 36 \w -71.00 -46.00 0.50 0.30 -- -70.00 -78.00 163.44 50 37 \w -137.00 -95.00 0.50 0.30 -- -70.00 -57.00 150.00 84 38 \w 47.00 73.00 0.50 0.12 -- 70.00 75.00-151.19 52 39 \w 51.00 83.00 0.50 0.12 -- 74.00 78.00-142.83 64 40 \w 52.00 78.00 0.50 0.12 -- 74.00 73.00-147.56 52 41 \w 50.00 77.00 0.50 0.12 -- 74.00 78.00-108.17 54 42 \w 116.00 142.00 0.50 0.30 -- 82.00 79.00 -43.42 52 43 \w 58.00 103.00 0.50 0.30 -- 82.00 79.00 -43.42 90 44 \w 68.00 99.00 0.50 0.30 -- 86.00 64.00 -90.20 62 45 \w 73.00 103.00 0.50 0.30 -- 86.00 52.00 17.57 60 46 \w 71.00 159.00 0.50 0.30 -- 90.00 68.00 144.44 176 47 \w 96.00 124.00 0.50 0.30 -- 110.00 57.00 90.00 56 48 \w 86.00 169.00 0.50 0.30 -- 110.00 77.00 60.00 166 49 \w 38.00 68.00 0.50 0.30 -- 110.00 -57.00 0.00 60 50 \w 81.00 106.00 0.50 0.30 -- 110.00 -99.00-180.00 50 51 \w 119.00 173.00 0.50 0.30 -- 110.00 77.00 0.00 108 52 \w 53.00 79.00 0.50 0.30 -- 110.00 -99.00-180.00 52 53 \w 86.00 113.00 0.50 0.30 -- 110.00 77.00 0.00 54 54 \w 71.00 112.00 0.50 0.30 -- 110.00-125.00 90.00 82 55 \w 38.00 67.00 0.50 0.30 -- 110.00 -57.00 -30.00 58 56 \w 76.00 102.00 0.50 0.30 -- 110.00 -99.00 90.00 52 57 \w 87.00 174.00 0.50 0.30 -- 110.00 77.00 30.00 174 58 \w 96.00 176.00 0.50 0.30 -- 110.00 77.00-120.00 160 59 \w 89.00 173.00 0.50 0.30 -- 110.00 77.00 -90.00 168 60 \w 40.00 72.00 0.50 0.30 -- 110.00 -99.00 90.00 64 61 \w 81.00 112.00 0.50 0.30 -- 110.00-125.00 -30.00 62 62 \w 54.00 134.00 0.50 0.30 -- 110.00 -77.00-180.00 160 63 \w 92.00 169.00 0.50 0.30 -- 110.00 77.00 -30.00 154 64 \w 40.00 102.00 0.50 0.30 -- 110.00 -99.00 150.00 124 65 \w 141.00 167.00 0.50 0.30 -- 110.00 57.00 120.00 52 66 \w 96.00 122.00 0.50 0.30 -- 110.00 57.00 120.00 52 67 \w 94.00 171.00 0.50 0.30 -- 110.00 57.00-180.00 154 68 \w 63.00 88.00 0.50 0.30 -- 110.00 -99.00 -60.00 50 69 \w 94.00 169.00 0.50 0.30 -- 110.00 57.00-150.00 150 70 \w 140.00 165.00 0.50 0.30 -- 110.00 77.00 -60.00 50 71 \w 87.00 124.00 0.50 0.30 -- 110.00 77.00 -60.00 74 72 \w 94.00 119.00 0.50 0.30 -- 110.00 57.00 30.00 50 73 \w 86.00 119.00 0.50 0.30 -- 110.00 77.00 120.00 66 74 \w 38.00 67.00 0.50 0.30 -- 110.00 -57.00 60.00 58 75 \w 121.00 175.00 0.50 0.30 -- 110.00 77.00 90.00 108 76 \w 88.00 113.00 0.50 0.30 -- 110.00 77.00 90.00 50 77 \w 40.00 92.00 0.50 0.30 -- 110.00 -99.00 0.00 104 78 \w 98.00 151.00 0.50 0.30 -- 110.00 38.00-150.00 106 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, Pilatus 300K' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.2522548000 _diffrn_orient_matrix_UB_12 0.0082770000 _diffrn_orient_matrix_UB_13 -0.0124526000 _diffrn_orient_matrix_UB_21 -0.0442326000 _diffrn_orient_matrix_UB_22 0.0015256000 _diffrn_orient_matrix_UB_23 -0.0841284000 _diffrn_orient_matrix_UB_31 -0.0049577000 _diffrn_orient_matrix_UB_32 0.1750546000 _diffrn_orient_matrix_UB_33 0.0068407000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3554 _reflns_number_total 4054 _reflns_odcompleteness_completeness 100.00 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _refine_diff_density_max 0.432 _refine_diff_density_min -0.427 _refine_diff_density_rms 0.056 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 245 _refine_ls_number_reflns 4054 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0491 _refine_ls_R_factor_gt 0.0399 _refine_ls_restrained_S_all 1.079 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.6492P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0994 _refine_ls_wR_factor_ref 0.1076 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C3(H3), C9(H9) 2.b Secondary CH2 refined with riding coordinates: C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B) 2.c Aromatic/amide H refined with riding coordinates: C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21) 2.d Idealised Me refined as rotating group: C22(H22A,H22B,H22C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.64109(6) 0.34999(5) 0.15950(2) 0.02273(12) Uani 1 1 d . . . . . O1 O 0.87510(19) 0.38103(15) 0.16700(7) 0.0296(3) Uani 1 1 d . . . . . O2 O 0.5570(2) 0.21612(14) 0.11799(7) 0.0288(3) Uani 1 1 d . . . . . N1 N 0.5493(2) 0.32919(16) 0.24410(8) 0.0223(3) Uani 1 1 d . . . . . N2 N 0.5957(2) 0.45330(16) 0.29530(8) 0.0229(3) Uani 1 1 d . . . . . C1 C 0.4323(3) 0.46542(19) 0.33992(9) 0.0219(3) Uani 1 1 d . . . . . C2 C 0.2415(3) 0.35445(19) 0.32183(9) 0.0238(3) Uani 1 1 d . . . . . H2A H 0.107311 0.406941 0.309278 0.029 Uiso 1 1 calc R U . . . H2B H 0.212525 0.292289 0.363053 0.029 Uiso 1 1 calc R U . . . C3 C 0.3238(3) 0.25753(19) 0.25470(9) 0.0218(3) Uani 1 1 d . . . . . H3 H 0.226855 0.268458 0.211193 0.026 Uiso 1 1 calc R U . . . C4 C 0.3519(3) 0.09016(19) 0.26826(9) 0.0234(3) Uani 1 1 d . . . . . H4A H 0.432493 0.042483 0.227561 0.028 Uiso 1 1 calc R U . . . H4B H 0.441154 0.082774 0.313160 0.028 Uiso 1 1 calc R U . . . C5 C 0.1356(3) 0.00417(19) 0.27559(9) 0.0234(3) Uani 1 1 d . . . . . C6 C -0.0508(3) -0.0240(2) 0.21523(10) 0.0285(4) Uani 1 1 d . . . . . H6A H -0.133272 0.064507 0.202757 0.034 Uiso 1 1 calc R U . . . H6B H -0.013508 -0.088650 0.172146 0.034 Uiso 1 1 calc R U . . . C7 C 0.1056(3) -0.1664(2) 0.29093(12) 0.0362(4) Uani 1 1 d . . . . . H7A H 0.151623 -0.238954 0.252012 0.043 Uiso 1 1 calc R U . . . H7B H 0.150365 -0.193791 0.340068 0.043 Uiso 1 1 calc R U . . . C8 C -0.0537(3) 0.0364(2) 0.33142(11) 0.0325(4) Uani 1 1 d . . . . . H8A H -0.018191 0.020548 0.382867 0.039 Uiso 1 1 calc R U . . . H8B H -0.136356 0.128002 0.325122 0.039 Uiso 1 1 calc R U . . . C9 C -0.1330(3) -0.1067(2) 0.28268(10) 0.0291(4) Uani 1 1 d . . . . . H9 H -0.272919 -0.164644 0.286254 0.035 Uiso 1 1 calc R U . . . C10 C 0.4377(3) 0.57986(19) 0.40270(9) 0.0234(3) Uani 1 1 d . . . . . C11 C 0.2541(3) 0.5946(2) 0.44811(10) 0.0267(4) Uani 1 1 d . . . . . H11 H 0.130891 0.529637 0.439396 0.032 Uiso 1 1 calc R U . . . C12 C 0.2541(3) 0.7059(2) 0.50643(10) 0.0305(4) Uani 1 1 d . . . . . H12 H 0.131307 0.714925 0.536512 0.037 Uiso 1 1 calc R U . . . C13 C 0.4366(3) 0.8029(2) 0.51948(10) 0.0317(4) Uani 1 1 d . . . . . H13 H 0.435833 0.878472 0.557754 0.038 Uiso 1 1 calc R U . . . C14 C 0.6220(3) 0.7871(2) 0.47513(10) 0.0317(4) Uani 1 1 d . . . . . H14 H 0.745584 0.851450 0.484393 0.038 Uiso 1 1 calc R U . . . C15 C 0.6233(3) 0.6767(2) 0.41761(10) 0.0268(4) Uani 1 1 d . . . . . H15 H 0.748166 0.666523 0.388559 0.032 Uiso 1 1 calc R U . . . C16 C 0.5166(3) 0.51003(19) 0.12459(9) 0.0220(3) Uani 1 1 d . . . . . C17 C 0.6253(3) 0.6510(2) 0.13460(10) 0.0266(4) Uani 1 1 d . . . . . H17 H 0.761577 0.660758 0.159972 0.032 Uiso 1 1 calc R U . . . C18 C 0.5284(3) 0.7771(2) 0.10633(10) 0.0272(4) Uani 1 1 d . . . . . H18 H 0.601584 0.871468 0.112194 0.033 Uiso 1 1 calc R U . . . C19 C 0.3216(3) 0.7639(2) 0.06909(9) 0.0264(4) Uani 1 1 d . . . . . C20 C 0.2166(3) 0.6219(2) 0.06054(10) 0.0295(4) Uani 1 1 d . . . . . H20 H 0.078746 0.612180 0.036150 0.035 Uiso 1 1 calc R U . . . C21 C 0.3116(3) 0.4940(2) 0.08742(10) 0.0278(4) Uani 1 1 d . . . . . H21 H 0.239775 0.399319 0.080716 0.033 Uiso 1 1 calc R U . . . C22 C 0.2193(3) 0.9007(2) 0.03764(10) 0.0334(4) Uani 1 1 d . . . . . H22A H 0.261522 0.990246 0.068237 0.050 Uiso 1 1 calc R U . . . H22B H 0.060337 0.888187 0.036258 0.050 Uiso 1 1 calc R U . . . H22C H 0.270829 0.910949 -0.011637 0.050 Uiso 1 1 calc R U . . . 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 S1 0.0209(2) 0.0243(2) 0.0234(2) 0.00277(15) 0.00555(14) 0.00203(15) O1 0.0197(6) 0.0354(7) 0.0351(7) 0.0093(5) 0.0083(5) 0.0036(5) O2 0.0362(7) 0.0243(6) 0.0259(6) -0.0015(5) 0.0077(5) 0.0012(5) N1 0.0192(6) 0.0246(7) 0.0230(7) 0.0012(5) 0.0028(5) -0.0021(5) N2 0.0225(7) 0.0242(7) 0.0219(7) 0.0021(5) 0.0004(5) -0.0006(5) C1 0.0209(7) 0.0221(8) 0.0232(8) 0.0042(6) 0.0010(6) 0.0012(6) C2 0.0197(7) 0.0271(9) 0.0243(8) -0.0001(7) 0.0030(6) -0.0007(6) C3 0.0170(7) 0.0259(9) 0.0227(8) 0.0025(6) 0.0028(6) -0.0013(6) C4 0.0190(7) 0.0258(9) 0.0256(8) 0.0024(7) 0.0022(6) 0.0015(6) C5 0.0207(8) 0.0239(8) 0.0258(8) 0.0031(6) 0.0028(6) 0.0008(6) C6 0.0257(8) 0.0302(9) 0.0296(9) 0.0037(7) 0.0012(7) -0.0045(7) C7 0.0287(9) 0.0311(10) 0.0505(12) 0.0163(9) 0.0030(8) -0.0012(7) C8 0.0244(8) 0.0409(11) 0.0316(9) -0.0025(8) 0.0076(7) -0.0073(7) C9 0.0246(8) 0.0297(9) 0.0333(9) 0.0042(7) 0.0039(7) -0.0040(7) C10 0.0260(8) 0.0221(8) 0.0225(8) 0.0048(6) 0.0001(6) 0.0018(6) C11 0.0277(8) 0.0266(9) 0.0262(8) 0.0036(7) 0.0041(7) 0.0007(7) C12 0.0374(10) 0.0281(9) 0.0265(9) 0.0021(7) 0.0062(7) 0.0043(7) C13 0.0448(11) 0.0250(9) 0.0253(9) 0.0002(7) 0.0002(7) 0.0028(8) C14 0.0354(10) 0.0273(9) 0.0321(9) 0.0034(7) -0.0039(7) -0.0039(7) C15 0.0272(8) 0.0264(9) 0.0270(8) 0.0045(7) 0.0015(7) -0.0001(7) C16 0.0218(7) 0.0241(8) 0.0205(7) 0.0016(6) 0.0037(6) 0.0022(6) C17 0.0226(8) 0.0271(9) 0.0296(9) -0.0005(7) -0.0016(6) -0.0011(7) C18 0.0275(8) 0.0236(9) 0.0301(9) 0.0005(7) -0.0009(7) -0.0012(7) C19 0.0257(8) 0.0308(9) 0.0231(8) 0.0020(7) 0.0049(6) 0.0055(7) C20 0.0230(8) 0.0366(10) 0.0288(9) 0.0029(7) -0.0025(7) -0.0010(7) C21 0.0241(8) 0.0292(9) 0.0299(9) 0.0022(7) 0.0009(7) -0.0043(7) C22 0.0379(10) 0.0347(10) 0.0286(9) 0.0046(8) 0.0037(7) 0.0097(8) _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 S1 O1 1.4297(12) . ? S1 O2 1.4325(13) . ? S1 N1 1.6594(14) . ? S1 C16 1.7586(17) . ? N1 N2 1.4058(19) . ? N1 C3 1.5047(19) . ? N2 C1 1.289(2) . ? C1 C2 1.506(2) . ? C1 C10 1.469(2) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C2 C3 1.538(2) . ? C3 H3 0.9800 . ? C3 C4 1.523(2) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C4 C5 1.504(2) . ? C5 C6 1.552(2) . ? C5 C7 1.553(2) . ? C5 C8 1.559(2) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C6 C9 1.546(2) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C7 C9 1.549(3) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 C9 1.550(3) . ? C9 H9 0.9800 . ? C10 C11 1.396(2) . ? C10 C15 1.399(2) . ? C11 H11 0.9300 . ? C11 C12 1.394(3) . ? C12 H12 0.9300 . ? C12 C13 1.382(3) . ? C13 H13 0.9300 . ? C13 C14 1.394(3) . ? C14 H14 0.9300 . ? C14 C15 1.379(3) . ? C15 H15 0.9300 . ? C16 C17 1.389(2) . ? C16 C21 1.391(2) . ? C17 H17 0.9300 . ? C17 C18 1.388(2) . ? C18 H18 0.9300 . ? C18 C19 1.400(2) . ? C19 C20 1.386(3) . ? C19 C22 1.505(3) . ? C20 H20 0.9300 . ? C20 C21 1.386(3) . ? C21 H21 0.9300 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? 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 O1 S1 O2 120.66(8) . . ? O1 S1 N1 106.76(7) . . ? O1 S1 C16 107.98(8) . . ? O2 S1 N1 103.56(7) . . ? O2 S1 C16 108.85(8) . . ? N1 S1 C16 108.45(7) . . ? N2 N1 S1 114.99(10) . . ? N2 N1 C3 112.21(12) . . ? C3 N1 S1 120.32(11) . . ? C1 N2 N1 108.29(13) . . ? N2 C1 C2 114.55(15) . . ? N2 C1 C10 121.24(15) . . ? C10 C1 C2 124.21(14) . . ? C1 C2 H2A 111.1 . . ? C1 C2 H2B 111.1 . . ? C1 C2 C3 103.23(13) . . ? H2A C2 H2B 109.1 . . ? C3 C2 H2A 111.1 . . ? C3 C2 H2B 111.1 . . ? N1 C3 C2 101.60(13) . . ? N1 C3 H3 110.6 . . ? N1 C3 C4 108.76(13) . . ? C2 C3 H3 110.6 . . ? C4 C3 C2 114.38(13) . . ? C4 C3 H3 110.6 . . ? C3 C4 H4A 108.8 . . ? C3 C4 H4B 108.8 . . ? H4A C4 H4B 107.7 . . ? C5 C4 C3 113.60(13) . . ? C5 C4 H4A 108.8 . . ? C5 C4 H4B 108.8 . . ? C4 C5 C6 126.71(14) . . ? C4 C5 C7 126.68(15) . . ? C4 C5 C8 128.87(15) . . ? C6 C5 C7 86.87(13) . . ? C6 C5 C8 86.74(13) . . ? C7 C5 C8 87.09(14) . . ? C5 C6 H6A 116.0 . . ? C5 C6 H6B 116.0 . . ? H6A C6 H6B 113.0 . . ? C9 C6 C5 74.70(12) . . ? C9 C6 H6A 116.0 . . ? C9 C6 H6B 116.0 . . ? C5 C7 H7A 116.0 . . ? C5 C7 H7B 116.0 . . ? H7A C7 H7B 113.0 . . ? C9 C7 C5 74.58(13) . . ? C9 C7 H7A 116.0 . . ? C9 C7 H7B 116.0 . . ? C5 C8 H8A 116.1 . . ? C5 C8 H8B 116.1 . . ? H8A C8 H8B 113.1 . . ? C9 C8 C5 74.36(12) . . ? C9 C8 H8A 116.1 . . ? C9 C8 H8B 116.1 . . ? C6 C9 C7 87.22(13) . . ? C6 C9 C8 87.26(13) . . ? C6 C9 H9 127.1 . . ? C7 C9 C8 87.57(14) . . ? C7 C9 H9 127.1 . . ? C8 C9 H9 127.1 . . ? C11 C10 C1 119.86(15) . . ? C11 C10 C15 118.89(16) . . ? C15 C10 C1 121.24(15) . . ? C10 C11 H11 119.7 . . ? C12 C11 C10 120.51(17) . . ? C12 C11 H11 119.7 . . ? C11 C12 H12 120.0 . . ? C13 C12 C11 119.94(17) . . ? C13 C12 H12 120.0 . . ? C12 C13 H13 120.1 . . ? C12 C13 C14 119.83(17) . . ? C14 C13 H13 120.1 . . ? C13 C14 H14 119.8 . . ? C15 C14 C13 120.46(17) . . ? C15 C14 H14 119.8 . . ? C10 C15 H15 119.8 . . ? C14 C15 C10 120.36(17) . . ? C14 C15 H15 119.8 . . ? C17 C16 S1 119.25(13) . . ? C17 C16 C21 120.98(16) . . ? C21 C16 S1 119.77(13) . . ? C16 C17 H17 120.3 . . ? C18 C17 C16 119.31(16) . . ? C18 C17 H17 120.3 . . ? C17 C18 H18 119.7 . . ? C17 C18 C19 120.70(16) . . ? C19 C18 H18 119.7 . . ? C18 C19 C22 120.36(17) . . ? C20 C19 C18 118.58(16) . . ? C20 C19 C22 121.04(16) . . ? C19 C20 H20 119.1 . . ? C19 C20 C21 121.71(16) . . ? C21 C20 H20 119.1 . . ? C16 C21 H21 120.6 . . ? C20 C21 C16 118.71(16) . . ? C20 C21 H21 120.6 . . ? C19 C22 H22A 109.5 . . ? C19 C22 H22B 109.5 . . ? C19 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? 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 S1 N1 N2 C1 145.56(12) . . . . ? S1 N1 C3 C2 -141.58(12) . . . . ? S1 N1 C3 C4 97.43(14) . . . . ? S1 C16 C17 C18 179.27(13) . . . . ? S1 C16 C21 C20 179.85(13) . . . . ? O1 S1 N1 N2 56.32(13) . . . . ? O1 S1 N1 C3 -164.60(12) . . . . ? O1 S1 C16 C17 -23.04(16) . . . . ? O1 S1 C16 C21 156.89(13) . . . . ? O2 S1 N1 N2 -175.33(11) . . . . ? O2 S1 N1 C3 -36.25(14) . . . . ? O2 S1 C16 C17 -155.67(13) . . . . ? O2 S1 C16 C21 24.26(16) . . . . ? N1 S1 C16 C17 92.30(14) . . . . ? N1 S1 C16 C21 -87.77(15) . . . . ? N1 N2 C1 C2 -3.65(19) . . . . ? N1 N2 C1 C10 176.42(14) . . . . ? N1 C3 C4 C5 -176.86(13) . . . . ? N2 N1 C3 C2 -1.47(16) . . . . ? N2 N1 C3 C4 -122.45(14) . . . . ? N2 C1 C2 C3 2.66(19) . . . . ? N2 C1 C10 C11 177.19(16) . . . . ? N2 C1 C10 C15 -2.0(2) . . . . ? C1 C2 C3 N1 -0.53(16) . . . . ? C1 C2 C3 C4 116.44(15) . . . . ? C1 C10 C11 C12 -177.92(15) . . . . ? C1 C10 C15 C14 177.59(16) . . . . ? C2 C1 C10 C11 -2.7(2) . . . . ? C2 C1 C10 C15 178.12(15) . . . . ? C2 C3 C4 C5 70.36(18) . . . . ? C3 N1 N2 C1 3.20(18) . . . . ? C3 C4 C5 C6 63.1(2) . . . . ? C3 C4 C5 C7 -178.84(17) . . . . ? C3 C4 C5 C8 -57.6(2) . . . . ? C4 C5 C6 C9 178.43(18) . . . . ? C4 C5 C7 C9 -178.39(18) . . . . ? C4 C5 C8 C9 179.95(18) . . . . ? C5 C6 C9 C7 -43.71(13) . . . . ? C5 C6 C9 C8 43.99(12) . . . . ? C5 C7 C9 C6 43.69(12) . . . . ? C5 C7 C9 C8 -43.68(12) . . . . ? C5 C8 C9 C6 -43.81(12) . . . . ? C5 C8 C9 C7 43.52(12) . . . . ? C6 C5 C7 C9 -43.51(12) . . . . ? C6 C5 C8 C9 43.63(12) . . . . ? C7 C5 C6 C9 43.57(13) . . . . ? C7 C5 C8 C9 -43.39(13) . . . . ? C8 C5 C6 C9 -43.70(12) . . . . ? C8 C5 C7 C9 43.39(13) . . . . ? C10 C1 C2 C3 -177.42(14) . . . . ? C10 C11 C12 C13 0.1(3) . . . . ? C11 C10 C15 C14 -1.6(3) . . . . ? C11 C12 C13 C14 -1.2(3) . . . . ? C12 C13 C14 C15 0.9(3) . . . . ? C13 C14 C15 C10 0.5(3) . . . . ? C15 C10 C11 C12 1.3(3) . . . . ? C16 S1 N1 N2 -59.81(12) . . . . ? C16 S1 N1 C3 79.27(13) . . . . ? C16 C17 C18 C19 1.0(3) . . . . ? C17 C16 C21 C20 -0.2(3) . . . . ? C17 C18 C19 C20 -0.5(3) . . . . ? C17 C18 C19 C22 -179.10(16) . . . . ? C18 C19 C20 C21 -0.4(3) . . . . ? C19 C20 C21 C16 0.8(3) . . . . ? C21 C16 C17 C18 -0.7(3) . . . . ? C22 C19 C20 C21 178.19(16) . . . . ? _shelx_res_file ; TITL ca150920_1_1_a.res in P-1 ca150920_1_1.res created by SHELXL-2018/3 at 15:47:24 on 15-Sep-2020 REM Old TITL ca150920_1_1 in P-1 REM SHELXT solution in P-1 REM R1 0.281, Rweak 0.020, Alpha 0.034, Orientation as input REM Formula found by SHELXT: C22 N2 O2 S CELL 1.54184 6.0179 8.8113 18.0991 93.67 91.34 91.382 ZERR 2 0.0001 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H N O S UNIT 44 48 4 4 2 L.S. 10 PLAN 5 CONF FREE C9 C5 BOND $H list 4 MORE -1 fmap 2 acta OMIT -1 7 14 REM REM REM WGHT 0.042700 0.649200 FVAR 0.91843 S1 5 0.641095 0.349987 0.159503 11.00000 0.02091 0.02435 = 0.02338 0.00277 0.00555 0.00203 O1 4 0.875103 0.381035 0.167003 11.00000 0.01966 0.03541 = 0.03510 0.00927 0.00829 0.00361 O2 4 0.556988 0.216118 0.117990 11.00000 0.03625 0.02429 = 0.02594 -0.00148 0.00768 0.00124 N1 3 0.549292 0.329185 0.244096 11.00000 0.01920 0.02455 = 0.02296 0.00122 0.00278 -0.00209 N2 3 0.595716 0.453301 0.295298 11.00000 0.02255 0.02422 = 0.02191 0.00214 0.00042 -0.00061 C1 1 0.432265 0.465418 0.339924 11.00000 0.02095 0.02207 = 0.02322 0.00422 0.00102 0.00122 C2 1 0.241537 0.354451 0.321832 11.00000 0.01973 0.02705 = 0.02433 -0.00012 0.00301 -0.00073 AFIX 23 H2A 2 0.107311 0.406941 0.309278 11.00000 -1.20000 H2B 2 0.212525 0.292289 0.363053 11.00000 -1.20000 AFIX 0 C3 1 0.323751 0.257526 0.254704 11.00000 0.01695 0.02594 = 0.02268 0.00253 0.00275 -0.00135 AFIX 13 H3 2 0.226855 0.268458 0.211193 11.00000 -1.20000 AFIX 0 C4 1 0.351949 0.090160 0.268259 11.00000 0.01903 0.02576 = 0.02556 0.00236 0.00224 0.00151 AFIX 23 H4A 2 0.432493 0.042483 0.227561 11.00000 -1.20000 H4B 2 0.441154 0.082774 0.313160 11.00000 -1.20000 AFIX 0 C5 1 0.135557 0.004173 0.275591 11.00000 0.02072 0.02395 = 0.02580 0.00309 0.00278 0.00080 C6 1 -0.050834 -0.023973 0.215235 11.00000 0.02567 0.03019 = 0.02958 0.00365 0.00116 -0.00449 AFIX 23 H6A 2 -0.133272 0.064507 0.202757 11.00000 -1.20000 H6B 2 -0.013508 -0.088650 0.172146 11.00000 -1.20000 AFIX 0 C7 1 0.105646 -0.166442 0.290927 11.00000 0.02869 0.03108 = 0.05053 0.01634 0.00297 -0.00125 AFIX 23 H7A 2 0.151623 -0.238954 0.252012 11.00000 -1.20000 H7B 2 0.150365 -0.193791 0.340068 11.00000 -1.20000 AFIX 0 C8 1 -0.053694 0.036366 0.331418 11.00000 0.02445 0.04086 = 0.03160 -0.00253 0.00763 -0.00733 AFIX 23 H8A 2 -0.018191 0.020548 0.382867 11.00000 -1.20000 H8B 2 -0.136356 0.128002 0.325122 11.00000 -1.20000 AFIX 0 C9 1 -0.132974 -0.106671 0.282680 11.00000 0.02461 0.02966 = 0.03332 0.00418 0.00394 -0.00401 AFIX 13 H9 2 -0.272919 -0.164644 0.286254 11.00000 -1.20000 AFIX 0 C10 1 0.437733 0.579858 0.402699 11.00000 0.02604 0.02206 = 0.02248 0.00476 0.00011 0.00179 C11 1 0.254125 0.594589 0.448110 11.00000 0.02766 0.02657 = 0.02619 0.00356 0.00405 0.00065 AFIX 43 H11 2 0.130891 0.529637 0.439396 11.00000 -1.20000 AFIX 0 C12 1 0.254089 0.705924 0.506425 11.00000 0.03740 0.02809 = 0.02645 0.00213 0.00619 0.00432 AFIX 43 H12 2 0.131307 0.714925 0.536512 11.00000 -1.20000 AFIX 0 C13 1 0.436627 0.802875 0.519477 11.00000 0.04483 0.02501 = 0.02525 0.00020 0.00018 0.00282 AFIX 43 H13 2 0.435833 0.878472 0.557754 11.00000 -1.20000 AFIX 0 C14 1 0.621961 0.787083 0.475126 11.00000 0.03536 0.02729 = 0.03205 0.00341 -0.00388 -0.00388 AFIX 43 H14 2 0.745584 0.851450 0.484393 11.00000 -1.20000 AFIX 0 C15 1 0.623281 0.676685 0.417605 11.00000 0.02722 0.02643 = 0.02701 0.00452 0.00154 -0.00007 AFIX 43 H15 2 0.748166 0.666523 0.388559 11.00000 -1.20000 AFIX 0 C16 1 0.516564 0.510033 0.124586 11.00000 0.02181 0.02406 = 0.02051 0.00165 0.00373 0.00221 C17 1 0.625291 0.650998 0.134597 11.00000 0.02264 0.02707 = 0.02959 -0.00049 -0.00156 -0.00111 AFIX 43 H17 2 0.761577 0.660758 0.159972 11.00000 -1.20000 AFIX 0 C18 1 0.528376 0.777149 0.106328 11.00000 0.02753 0.02360 = 0.03009 0.00055 -0.00093 -0.00119 AFIX 43 H18 2 0.601584 0.871468 0.112194 11.00000 -1.20000 AFIX 0 C19 1 0.321629 0.763873 0.069087 11.00000 0.02567 0.03085 = 0.02312 0.00197 0.00491 0.00546 C20 1 0.216582 0.621901 0.060543 11.00000 0.02301 0.03656 = 0.02881 0.00289 -0.00252 -0.00099 AFIX 43 H20 2 0.078746 0.612180 0.036150 11.00000 -1.20000 AFIX 0 C21 1 0.311648 0.493995 0.087417 11.00000 0.02412 0.02922 = 0.02993 0.00218 0.00092 -0.00426 AFIX 43 H21 2 0.239775 0.399319 0.080716 11.00000 -1.20000 AFIX 0 C22 1 0.219322 0.900694 0.037641 11.00000 0.03794 0.03468 = 0.02861 0.00461 0.00373 0.00970 AFIX 137 H22A 2 0.261522 0.990246 0.068237 11.00000 -1.50000 H22B 2 0.060337 0.888187 0.036258 11.00000 -1.50000 H22C 2 0.270829 0.910949 -0.011637 11.00000 -1.50000 AFIX 0 HKLF 4 REM ca150920_1_1_a.res in P-1 REM wR2 = 0.1076, GooF = S = 1.079, Restrained GooF = 1.079 for all data REM R1 = 0.0399 for 3554 Fo > 4sig(Fo) and 0.0491 for all 4054 data REM 245 parameters refined using 0 restraints END WGHT 0.0427 0.6489 REM Highest difference peak 0.432, deepest hole -0.427, 1-sigma level 0.056 Q1 1 0.1147 0.7377 0.0382 11.00000 0.05 0.43 Q2 1 0.5694 0.4372 0.1391 11.00000 0.05 0.41 Q3 1 0.3290 0.2095 0.1011 11.00000 0.05 0.34 Q4 1 0.2895 0.2999 0.2927 11.00000 0.05 0.34 Q5 1 0.4295 0.7622 0.0923 11.00000 0.05 0.32 ; _shelx_res_checksum 90816 _shelx_hkl_file ; 0 0 1 95.45 4.21 0 0 -1 100.60 4.13 0 0 2 1413.52 50.48 0 0 -2 1380.16 50.19 0 0 2 1358.39 50.53 0 0 -3 791.37 30.10 0 0 3 830.36 31.04 0 0 -3 770.57 30.13 0 0 3 789.25 30.50 0 0 3 792.41 30.44 0 0 4 9.53 2.19 0 0 4 10.22 1.49 0 0 4 8.55 2.01 0 0 -4 6.36 1.80 0 0 -4 6.55 1.87 0 0 -5 4605.86 165.23 0 0 -5 4586.19 166.15 0 0 -5 4508.73 164.85 0 0 5 4665.43 163.12 0 0 -5 4501.98 164.78 0 0 5 4689.54 165.40 0 0 5 4647.20 163.00 0 0 5 4772.86 165.82 0 0 5 4407.03 162.56 0 0 5 4615.77 166.14 0 0 -5 4403.71 165.53 0 0 -6 13.70 2.63 0 0 6 9.42 2.89 0 0 -6 7.01 2.61 0 0 -6 14.22 2.67 0 0 6 11.01 1.51 0 0 -6 15.90 3.15 0 0 -6 12.82 2.75 0 0 -6 9.16 2.78 0 0 -7 827.23 36.47 0 0 -7 815.65 34.92 0 0 -7 830.30 34.58 0 0 7 865.91 31.55 0 0 7 843.14 36.11 0 0 -7 810.52 34.40 0 0 -7 771.33 35.23 0 0 -7 852.47 36.59 0 0 8 4.38 2.86 0 0 -8 5.87 3.18 0 0 8 2.87 1.29 0 0 -8 0.48 1.97 0 0 -8 2.28 2.55 0 0 -8 0.52 2.03 0 0 -8 3.23 2.34 0 0 -8 7.31 3.43 0 0 -9 519.81 27.07 0 0 -9 529.80 26.01 0 0 -9 520.10 25.34 0 0 9 524.52 26.77 0 0 9 533.95 26.77 0 0 -9 491.49 24.16 0 0 -9 538.28 27.41 0 0 -9 472.66 24.22 0 0 -10 120.87 11.74 0 0 10 122.49 11.39 0 0 10 128.63 11.47 0 0 -10 121.61 7.78 0 0 -10 140.60 11.27 0 0 -10 114.94 9.48 0 0 -10 125.84 10.29 0 0 11 109.37 11.41 0 0 11 105.62 10.92 0 0 -11 102.54 9.11 0 0 -11 91.79 9.67 0 0 -11 108.35 7.40 0 0 12 174.54 15.36 0 0 -12 175.68 10.61 0 0 -12 179.73 13.72 0 0 -12 185.69 14.78 0 0 12 153.50 14.59 0 0 -12 181.55 12.96 0 0 12 168.94 11.07 0 0 -13 1.04 3.03 0 0 13 -3.59 3.50 0 0 -13 0.74 1.76 0 0 -13 -0.92 2.69 0 0 -13 1.34 1.90 0 0 13 -1.23 3.60 0 0 13 2.08 2.43 0 0 -13 0.40 1.65 0 0 -13 -0.38 1.74 0 0 14 2.70 4.37 0 0 14 3.98 2.93 0 0 -14 3.43 3.15 0 0 14 0.43 2.09 0 0 -14 1.46 2.12 0 0 14 -1.32 4.25 0 0 -14 -0.74 1.91 0 0 14 5.60 3.62 0 0 -14 0.86 1.92 0 0 -14 2.00 2.92 0 0 15 0.45 2.00 0 0 -15 -0.46 1.93 0 0 15 5.25 2.87 0 0 15 1.18 2.82 0 0 15 -3.35 3.27 0 0 -15 1.05 2.05 0 0 -15 6.16 3.98 0 0 -15 -0.52 2.46 0 0 15 4.27 3.09 0 0 -16 150.74 10.45 0 0 16 141.57 15.60 0 0 16 140.90 9.86 0 0 -16 166.28 11.59 0 0 16 144.50 11.10 0 0 16 127.87 9.22 0 0 16 118.79 8.99 0 0 -16 138.00 9.61 0 0 16 136.44 14.06 0 0 17 13.73 2.83 0 0 17 15.35 4.07 0 0 -17 14.93 3.67 0 0 -17 17.67 3.35 0 0 -17 14.29 4.18 0 0 -17 12.90 5.21 0 0 17 14.68 3.18 0 0 17 15.58 3.56 0 0 18 149.51 8.51 0 0 -18 163.53 10.16 0 0 -18 141.84 7.91 0 0 -18 143.33 8.15 0 0 18 175.11 10.76 0 0 -19 21.61 3.24 0 0 19 33.07 4.27 0 0 19 28.05 4.89 0 0 -19 29.41 4.69 0 0 20 2.37 2.14 0 0 20 1.57 1.53 0 0 -20 1.83 1.57 0 0 -20 3.21 2.56 0 0 20 3.37 2.81 0 0 -20 -0.25 0.42 0 0 21 48.21 5.07 0 0 21 41.19 4.14 0 0 -21 39.90 4.58 0 0 22 110.64 6.28 0 0 -22 88.95 5.79 0 0 -23 6.12 1.21 0 1 -23 19.43 1.86 0 -1 23 16.61 1.93 0 -1 22 0.56 1.69 0 1 -22 -0.78 1.52 0 -1 21 172.24 10.22 0 -1 21 165.19 8.92 0 1 -21 176.61 10.02 0 -1 21 148.98 8.50 0 -1 20 20.02 3.96 0 1 -20 19.19 3.60 0 -1 20 13.99 2.87 0 1 -20 11.19 2.56 0 1 -19 72.61 6.64 0 -1 19 71.20 6.09 0 -1 19 0.34 0.87 0 1 -19 66.51 5.62 0 1 -19 -0.28 0.55 0 -1 19 69.87 6.81 0 1 -18 84.09 6.77 0 -1 18 82.87 6.37 0 -1 18 96.69 7.51 0 -1 18 102.42 8.66 0 1 -18 100.72 8.41 0 -1 17 55.72 6.22 0 -1 17 69.26 7.55 0 1 -17 54.98 6.07 0 1 -17 47.05 5.18 0 -1 17 60.74 6.33 0 -1 17 49.21 8.56 0 -1 17 55.48 5.81 0 1 -17 52.04 8.45 0 1 -17 50.78 6.53 0 -1 16 49.11 9.72 0 1 -16 51.00 8.42 0 1 -16 42.47 5.16 0 -1 16 49.12 6.48 0 -1 16 47.52 8.56 0 -1 16 39.70 5.23 0 1 -16 59.46 5.97 0 1 -16 48.58 6.29 0 -1 16 50.94 9.49 0 -1 16 46.28 5.80 0 1 -15 12.54 5.02 0 -1 15 20.05 6.28 0 1 -15 18.41 3.72 0 -1 15 21.04 3.99 0 1 -15 16.87 3.34 0 -1 15 22.06 6.76 0 1 -15 21.72 4.34 0 -1 15 26.48 4.85 0 1 -14 141.91 9.71 0 1 -14 171.81 14.56 0 1 -14 164.66 11.14 0 -1 14 132.74 10.50 0 -1 14 181.65 16.73 0 -1 14 153.70 10.22 0 -1 14 142.36 15.39 0 -1 13 33.86 7.40 0 1 -13 22.91 3.29 0 1 -13 21.65 3.58 0 -1 13 20.44 4.03 0 1 -13 19.33 3.89 0 -1 13 26.62 3.96 0 -1 13 16.13 5.19 0 -1 12 499.14 23.34 0 1 -12 476.36 22.26 0 1 -12 532.13 30.80 0 -1 12 539.78 30.38 0 -1 12 553.75 30.26 0 1 -12 486.18 25.88 0 1 -11 76.81 7.71 0 1 -11 85.44 8.84 0 1 -11 71.92 6.52 0 -1 11 80.92 9.75 0 1 -11 95.72 10.74 0 1 -10 60.95 5.72 0 -1 10 61.28 7.89 0 1 -10 61.05 7.08 0 1 -10 57.06 6.26 0 1 -9 643.81 28.06 0 -1 9 655.21 27.04 0 -1 9 666.20 32.21 0 1 -9 663.34 30.10 0 1 -9 597.44 28.78 0 -1 9 685.28 25.73 0 -1 9 661.83 26.96 0 -1 9 653.53 31.04 0 -1 9 679.59 31.88 0 -1 8 97.86 9.09 0 -1 8 107.37 6.40 0 -1 8 90.62 8.28 0 -1 8 106.60 9.51 0 1 -8 100.40 7.89 0 -1 8 95.40 6.15 0 -1 8 103.65 8.87 0 1 -8 101.51 7.02 0 -1 8 107.01 5.48 0 -1 7 48.32 6.27 0 -1 7 59.49 3.66 0 -1 7 70.39 4.63 0 -1 7 67.99 4.58 0 -1 7 50.11 5.93 0 1 -7 62.67 5.66 0 -1 7 62.25 6.77 0 -1 7 55.65 5.99 0 -1 6 489.11 20.16 0 1 -6 524.42 21.38 0 -1 6 481.52 23.01 0 -1 6 503.51 22.94 0 -1 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5889.68 215.79 0 1 5 1040.11 41.29 0 1 5 1044.09 40.26 0 -1 -5 1042.34 39.19 0 -1 -5 970.19 39.62 0 1 5 968.61 40.87 0 1 6 1.90 2.17 0 -1 -6 0.84 1.53 0 1 6 -0.49 2.18 0 -1 -6 2.48 2.27 0 -1 -6 -1.28 1.82 0 -1 -6 1.62 2.01 0 -1 -6 0.99 1.93 0 -1 -7 444.74 21.98 0 -1 -7 440.22 21.97 0 1 7 418.75 21.77 0 1 7 451.96 21.90 0 -1 -7 398.93 20.74 0 -1 -7 442.04 20.83 0 -1 -7 383.62 20.79 0 -1 -8 158.04 10.85 0 -1 -8 128.72 10.26 0 -1 -8 148.75 11.62 0 -1 -8 137.95 10.65 0 1 8 161.88 11.96 0 -1 -8 158.74 11.11 0 1 8 132.90 10.96 0 -1 -8 133.68 11.07 0 1 9 337.44 20.37 0 -1 -9 337.12 20.66 0 -1 -9 340.73 20.61 0 1 9 380.66 21.23 0 -1 -9 340.13 19.55 0 -1 -9 357.05 19.35 0 -1 -9 334.40 19.39 0 -1 -10 227.61 14.86 0 1 10 197.84 14.29 0 -1 -10 190.76 15.59 0 -1 -10 213.30 14.88 0 -1 -10 224.45 15.22 0 1 10 210.43 15.91 0 -1 -10 188.07 15.43 0 -1 -11 606.40 32.91 0 1 11 582.52 32.24 0 1 11 595.66 30.53 0 -1 -11 585.91 30.78 0 -1 -11 600.37 33.01 0 -1 -11 614.31 31.16 0 -1 -11 569.82 30.18 0 -1 -12 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12.48 0 -2 18 190.78 12.77 0 -2 18 170.32 11.00 0 2 -18 187.36 12.40 0 -2 18 172.54 11.37 0 -2 18 167.33 10.89 0 2 -18 189.01 11.70 0 2 -17 45.78 5.94 0 -2 17 23.92 4.18 0 -2 17 33.85 5.55 0 -2 17 38.35 8.54 0 -2 17 39.20 8.85 0 2 -17 34.66 4.99 0 -2 16 11.01 5.54 0 -2 16 10.66 3.68 0 -2 16 21.50 6.53 0 2 -16 11.97 3.65 0 2 -16 8.44 2.39 0 2 -16 14.87 4.11 0 -2 16 6.81 2.75 0 2 -15 12.72 3.70 0 2 -15 12.25 3.99 0 2 -15 6.81 2.29 0 -2 15 13.34 5.79 0 2 -15 7.47 2.95 0 -2 15 6.67 2.68 0 -2 15 3.03 4.19 0 -2 15 7.27 3.14 0 -2 14 295.60 16.71 0 -2 14 284.58 22.75 0 2 -14 312.23 17.00 0 -2 14 297.44 23.01 0 2 -14 273.75 14.64 0 2 -14 292.85 15.92 0 2 -14 270.50 19.23 0 -2 14 278.67 15.28 0 2 -13 200.96 15.22 0 2 -13 201.51 12.07 0 2 -13 182.89 11.17 0 2 -13 203.71 12.71 0 2 -13 203.56 18.58 0 -2 13 202.50 11.66 0 -2 13 208.33 18.24 0 2 -12 20.42 3.29 0 2 -12 21.81 3.99 0 2 -12 33.11 5.45 0 2 -12 23.99 3.61 0 2 -12 24.04 3.75 0 2 -12 27.92 3.58 0 2 -12 24.69 6.51 0 -2 12 24.36 6.74 0 -2 11 239.39 17.77 0 -2 11 270.79 18.97 0 -2 11 249.32 13.21 0 2 -11 238.78 18.88 0 2 -11 238.96 15.68 0 2 -11 245.40 12.60 0 -2 10 545.73 22.33 0 -2 10 473.74 27.50 0 -2 10 488.15 27.76 0 2 -10 477.51 21.13 0 2 -10 467.78 24.28 0 2 -10 431.67 27.53 0 -2 10 514.32 22.09 0 -2 10 541.64 27.38 0 -2 10 495.46 27.20 0 -2 9 25.22 5.29 0 2 -9 33.82 6.28 0 -2 9 21.94 3.17 0 -2 9 25.37 5.45 0 -2 9 20.42 3.10 0 2 -9 20.00 3.71 0 -2 9 19.70 2.08 0 -2 9 24.05 4.87 0 -2 9 20.59 4.62 0 2 -9 17.54 2.58 0 -2 8 1762.76 70.03 0 -2 8 1614.83 68.58 0 -2 8 1649.98 63.49 0 -2 8 1704.26 63.53 0 -2 8 1734.02 68.34 0 2 -8 1598.36 65.19 0 -2 8 1774.76 70.09 0 2 -8 1759.54 70.43 0 -2 8 1717.71 61.61 0 -2 7 646.73 30.83 0 -2 7 635.48 25.49 0 -2 7 646.29 24.27 0 -2 7 639.31 30.28 0 -2 7 654.92 26.08 0 -2 7 640.96 29.83 0 -2 7 648.40 25.93 0 2 -7 658.75 31.20 0 -2 6 20.94 3.94 0 -2 6 23.04 2.72 0 -2 6 23.89 2.55 0 -2 6 25.83 4.61 0 2 -6 21.39 4.26 0 -2 6 29.19 4.53 0 -2 6 22.64 3.47 0 -2 6 23.99 4.13 0 -2 5 1418.75 51.17 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4.75 0 6 -17 49.30 4.91 0 -6 17 36.71 6.98 0 6 -17 49.21 5.15 0 -6 16 102.11 8.07 0 -6 16 112.40 12.99 0 6 -16 86.26 6.85 0 6 -16 101.27 8.17 0 6 -15 48.70 4.86 0 6 -15 68.18 6.89 0 6 -15 55.26 5.64 0 -6 15 63.10 10.26 0 -6 14 135.95 15.57 0 6 -14 127.50 10.45 0 6 -14 144.40 9.89 0 6 -13 278.92 16.32 0 -6 13 294.09 16.45 0 6 -13 278.50 16.94 0 -6 13 241.07 22.65 0 6 -13 293.49 15.91 0 -6 13 296.28 24.12 0 -6 13 253.09 22.97 0 6 -12 74.71 7.59 0 -6 12 94.93 13.21 0 6 -12 73.95 7.22 0 -6 12 78.67 12.36 0 6 -12 76.19 8.13 0 -6 12 74.18 12.11 0 -6 12 72.37 6.80 0 -6 12 82.22 7.72 0 6 -11 147.46 17.49 0 6 -11 125.28 9.99 0 -6 11 148.39 16.66 0 6 -11 114.03 9.24 0 -6 11 140.93 9.79 0 -6 11 136.93 15.95 0 -6 11 129.11 9.96 0 6 -11 156.80 11.63 0 -6 11 145.99 16.69 0 6 -10 1.31 2.55 0 -6 10 3.15 4.06 0 -6 10 0.55 2.16 0 6 -10 3.57 2.38 0 -6 10 11.20 5.40 0 6 -10 0.40 1.64 0 6 -10 2.87 2.13 0 -6 10 6.50 4.75 0 6 -10 3.55 3.87 0 -6 10 -0.49 1.83 0 6 -9 5.37 2.48 0 -6 9 3.78 2.31 0 6 -9 3.38 4.36 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433.87 20.23 0 6 -5 462.63 20.87 0 6 -5 422.05 28.73 0 6 -5 449.14 22.29 0 6 -5 484.51 30.34 0 -6 4 437.40 24.80 0 6 -4 436.91 20.13 0 -6 4 436.22 24.17 0 6 -4 408.59 21.09 0 6 -4 436.36 21.22 0 6 -4 438.41 27.97 0 6 -4 422.90 19.21 0 6 -3 119.45 8.70 0 -6 3 103.16 10.35 0 6 -3 110.37 8.62 0 -6 3 113.30 10.25 0 6 -3 96.61 11.88 0 6 -3 98.69 8.12 0 6 -3 115.36 7.77 0 6 -2 5.58 2.58 0 6 -2 6.67 2.47 0 6 -2 5.93 4.01 0 6 -2 8.68 2.87 0 6 -2 13.34 3.27 0 -6 2 6.80 3.05 0 6 -2 5.60 2.40 0 -6 2 11.80 3.38 0 6 -1 78.46 7.26 0 6 -1 88.51 10.90 0 6 -1 90.22 7.41 0 6 -1 75.09 6.13 0 -6 1 75.53 6.65 0 6 -1 88.25 7.43 0 6 0 185.29 11.46 0 -6 0 164.65 11.43 0 6 0 177.22 10.14 0 6 0 171.72 11.02 0 6 0 166.41 11.39 0 6 0 172.57 15.52 0 -6 0 156.44 10.83 0 6 1 7.93 2.82 0 6 1 9.32 2.74 0 -6 -1 8.23 2.33 0 6 1 6.58 2.76 0 -6 -1 8.25 2.78 0 6 1 10.29 2.41 0 6 2 469.63 21.06 0 6 2 490.99 22.47 0 -6 -2 499.93 25.83 0 6 2 496.42 21.49 0 6 2 464.69 22.57 0 6 2 443.05 22.26 0 6 2 515.52 23.28 0 6 2 506.75 21.86 0 -6 -3 180.01 14.68 0 6 3 196.52 11.64 0 6 3 188.79 11.55 0 6 3 182.12 10.37 0 -6 -3 163.94 13.75 0 6 3 198.09 10.61 0 6 3 198.05 11.92 0 6 3 196.25 17.82 0 6 3 196.29 11.84 0 -6 -3 160.20 12.05 0 6 4 -0.95 2.26 0 6 4 1.83 1.99 0 6 4 -1.40 4.08 0 -6 -4 -0.99 2.16 0 -6 -4 -0.97 2.50 0 6 4 1.93 2.31 0 6 4 0.39 1.87 0 6 4 0.98 1.55 0 6 4 3.96 2.41 0 -6 -5 231.73 15.30 0 6 5 224.80 12.00 0 6 5 255.69 13.20 0 6 5 237.39 21.09 0 6 5 240.94 13.14 0 -6 -5 225.51 15.10 0 6 5 249.71 14.05 0 -6 -5 224.83 15.11 0 -6 -5 241.24 18.04 0 -6 -5 241.88 18.41 0 6 5 245.73 13.71 0 6 5 262.19 14.37 0 6 6 315.62 16.08 0 -6 -6 284.66 21.14 0 -6 -6 316.72 19.93 0 6 6 284.05 16.42 0 -6 -6 298.64 22.01 0 6 6 314.47 16.98 0 6 6 340.96 17.38 0 6 6 379.85 26.53 0 -6 -6 338.34 20.19 0 6 6 310.14 15.80 0 -6 -7 -1.34 3.92 0 6 7 2.47 2.76 0 6 7 0.42 2.03 0 6 7 -0.53 2.26 0 6 7 1.08 2.24 0 -6 -7 -0.95 2.06 0 6 7 1.62 2.29 0 6 7 0.44 2.05 0 6 7 -3.20 5.17 0 -6 -7 -0.88 2.41 0 -6 -7 -1.25 2.73 0 6 8 137.30 16.40 0 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12.65 4.51 0 -6 -16 8.12 2.42 0 6 17 26.34 2.55 0 -6 -17 25.93 2.72 0 -7 18 -0.19 1.00 0 -7 18 2.17 1.15 0 7 -18 -0.19 1.22 0 7 -17 41.48 4.11 0 7 -17 39.56 4.07 0 7 -16 1.54 1.76 0 7 -16 2.69 2.12 0 7 -15 1.01 0.49 0 7 -15 8.34 2.89 0 7 -15 4.49 2.32 0 7 -15 3.72 1.60 0 -7 15 7.08 4.15 0 7 -14 68.84 5.22 0 -7 14 65.72 9.75 0 7 -14 76.43 6.76 0 7 -14 75.84 6.62 0 -7 13 31.27 7.59 0 7 -13 22.38 3.56 0 7 -13 25.75 4.70 0 7 -13 24.93 4.39 0 7 -12 138.53 9.43 0 -7 12 142.52 16.47 0 7 -12 148.68 10.82 0 7 -12 159.20 10.49 0 -7 12 153.25 16.81 0 7 -12 155.09 11.45 0 -7 11 4.81 2.22 0 7 -11 3.53 2.20 0 -7 11 1.56 4.01 0 -7 11 4.83 4.71 0 7 -11 2.32 2.83 0 -7 11 -1.62 3.88 0 7 -11 4.57 3.66 0 7 -11 8.06 3.14 0 -7 10 70.99 6.53 0 -7 10 75.80 11.87 0 -7 10 60.82 9.65 0 -7 10 85.46 12.47 0 -7 10 93.44 13.17 0 7 -10 74.17 6.64 0 7 -10 77.31 8.12 0 7 -9 7.69 2.63 0 7 -9 14.16 3.59 0 -7 9 5.90 2.40 0 7 -9 7.78 2.39 0 -7 9 11.53 5.80 0 -7 9 12.69 5.99 0 7 -9 7.99 3.63 0 -7 9 16.50 6.23 0 -7 9 9.76 4.13 0 -7 8 56.94 8.75 0 -7 8 50.68 5.91 0 -7 8 42.61 5.05 0 -7 8 47.38 10.10 0 7 -8 57.01 5.48 0 7 -8 64.65 6.96 0 7 -8 48.41 5.78 0 7 -8 46.23 9.65 0 -7 8 56.83 10.40 0 7 -8 51.21 6.66 0 7 -8 41.89 4.96 0 7 -7 30.92 4.61 0 -7 7 30.61 4.44 0 -7 7 33.24 7.93 0 7 -7 25.76 7.91 0 7 -7 33.90 4.78 0 7 -7 29.00 4.13 0 7 -7 30.31 5.12 0 -7 7 20.74 7.20 0 -7 7 26.88 4.01 0 7 -7 29.49 5.25 0 -7 7 28.55 6.47 0 7 -7 27.82 3.99 0 7 -6 105.82 14.09 0 -7 6 134.73 15.25 0 7 -6 116.16 8.87 0 -7 6 106.77 10.86 0 -7 6 114.29 11.62 0 7 -6 116.76 8.83 0 7 -6 118.15 8.50 0 -7 6 107.12 8.17 0 7 -6 115.82 8.29 0 -7 6 115.75 12.36 0 7 -6 139.38 10.48 0 7 -6 116.39 9.84 0 -7 5 150.86 13.51 0 7 -5 191.47 12.24 0 -7 5 168.04 14.55 0 7 -5 148.32 10.32 0 7 -5 175.06 17.83 0 7 -5 176.66 11.99 0 7 -5 156.25 10.18 0 -7 5 152.40 13.37 0 7 -5 153.14 9.79 0 7 -5 157.72 10.35 0 7 -5 165.32 12.13 0 -7 5 156.01 10.09 0 -7 4 972.88 38.94 0 7 -4 1028.26 42.46 0 7 -4 915.98 39.17 0 7 -4 1040.83 40.88 0 -7 4 898.83 45.49 0 7 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6 9.15 2.54 -2 8 6 7.04 2.55 -2 8 6 8.19 2.84 2 -8 -6 2.03 2.98 2 -8 -6 11.90 4.79 2 -8 -6 12.30 3.12 -2 8 5 7.74 3.14 -2 8 5 12.88 3.86 -2 8 5 7.12 2.76 2 -8 -5 9.86 4.15 2 -8 -5 12.21 4.48 -2 8 5 12.42 2.75 -2 8 4 -0.60 2.49 -2 8 4 0.44 2.16 -2 8 4 -0.39 1.97 -2 8 4 2.20 2.57 2 -8 -4 0.43 1.71 2 -8 -4 1.19 3.06 -2 8 4 0.50 2.29 -2 8 3 0.45 2.41 2 -8 -3 0.40 1.60 -2 8 3 -0.56 2.73 -2 8 3 3.15 2.66 -2 8 2 86.00 7.35 -2 8 2 105.79 9.38 -2 8 2 93.89 8.18 -2 8 2 86.55 6.79 -2 8 2 85.27 8.19 2 -8 -2 99.34 13.03 2 -8 -2 88.18 6.78 -2 8 1 96.30 9.14 -2 8 1 87.97 7.37 2 -8 -1 92.10 11.46 -2 8 1 97.45 8.55 -2 8 1 95.54 7.06 -2 8 1 96.59 8.64 -2 8 0 236.90 15.27 -2 8 0 251.21 15.15 -2 8 0 235.15 13.46 2 -8 0 239.39 19.78 -2 8 0 257.77 15.12 -2 8 0 225.93 14.30 -2 8 0 226.68 12.20 -2 8 -1 31.15 3.65 -2 8 -1 41.35 5.93 -2 8 -1 36.42 4.77 2 -8 1 27.29 6.74 -2 8 -1 41.66 5.61 -2 8 -1 20.89 4.42 -2 8 -2 66.86 7.28 -2 8 -2 78.69 6.72 -2 8 -2 76.36 8.16 -2 8 -2 85.66 7.81 2 -8 2 72.34 10.94 -2 8 -2 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56.75 4.72 -2 4 -5 52.96 7.56 -2 4 -5 63.63 4.09 2 -4 5 58.67 7.40 2 -4 6 1946.05 71.63 2 -4 6 1908.18 72.13 2 -4 6 1888.61 78.01 2 -4 6 1880.06 78.84 2 -4 7 20.75 5.42 2 -4 7 29.11 5.63 -2 4 -7 18.47 3.63 2 -4 7 28.44 4.08 -2 4 -7 19.13 3.73 2 -4 7 23.25 3.19 -2 4 -8 0.53 2.46 2 -4 8 0.46 2.07 -2 4 -8 0.89 1.94 2 -4 8 2.18 3.68 2 -4 8 0.95 2.62 -2 4 -8 1.04 2.09 -2 4 -9 47.29 6.07 2 -4 9 70.23 8.92 2 -4 9 55.05 6.05 -2 4 -9 50.47 6.11 2 -4 9 48.89 5.80 -2 4 -9 62.89 6.01 2 -4 9 57.83 4.82 -2 4 -10 9.48 2.91 2 -4 10 12.16 2.40 2 -4 10 26.04 6.00 2 -4 10 20.65 3.96 2 -4 10 8.23 2.87 -2 4 -10 19.94 4.11 -2 4 -10 16.21 3.95 2 -4 10 11.86 3.21 -2 4 -10 16.46 3.47 -2 4 -11 324.44 18.22 2 -4 11 317.85 22.19 2 -4 11 316.91 17.10 -2 4 -11 326.67 17.09 -2 4 -11 268.35 16.01 2 -4 11 309.13 16.36 2 -4 11 296.29 17.07 -2 4 -11 341.79 18.19 2 -4 11 309.88 14.69 2 -4 11 305.44 16.82 -2 4 -12 186.79 13.22 2 -4 12 182.34 9.99 2 -4 12 195.35 12.36 2 -4 12 194.41 12.12 2 -4 12 188.35 12.55 -2 4 -12 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2.99 2 6 7 16.55 3.66 2 6 8 289.51 17.50 2 6 8 254.35 13.91 2 6 8 295.02 16.20 -2 -6 -8 263.90 23.55 2 6 8 291.23 24.87 2 6 8 266.75 15.12 2 6 9 39.04 9.60 2 6 9 50.72 6.77 -2 -6 -9 48.16 10.10 2 6 9 39.99 4.23 2 6 9 53.59 6.04 -2 -6 -9 42.73 4.88 2 6 9 49.71 5.66 2 6 10 87.63 12.78 2 6 10 52.39 6.62 -2 -6 -10 64.66 10.53 -2 -6 -10 65.47 10.93 2 6 10 65.49 5.92 -2 -6 -10 52.95 4.99 2 6 10 56.96 5.70 -2 -6 -11 127.32 15.08 2 6 11 117.82 10.15 -2 -6 -11 118.67 14.28 2 6 11 95.90 7.63 -2 -6 -11 98.64 7.65 2 6 11 109.88 8.27 2 6 12 21.88 4.70 -2 -6 -12 29.70 7.09 -2 -6 -12 19.83 3.20 -2 -6 -12 16.14 5.90 2 6 12 19.67 3.59 -2 -6 -13 10.61 4.14 2 6 13 12.43 3.41 -2 -6 -13 3.96 3.41 2 6 13 12.72 3.14 2 6 13 -0.27 0.79 -2 -6 -14 30.86 6.76 2 6 14 47.95 4.56 -2 -6 -15 1.32 2.03 2 6 15 1.28 1.35 2 6 16 42.89 3.32 -2 -6 -16 35.60 3.67 2 6 17 1.91 1.19 2 7 -17 4.62 1.19 2 7 -17 8.90 1.84 -2 -7 16 13.06 1.66 2 7 -16 17.17 2.34 2 7 -16 18.23 2.80 -2 -7 15 45.86 3.91 2 7 -15 43.75 4.63 -2 -7 14 5.69 4.01 -2 -7 14 13.14 2.66 2 7 -14 10.40 2.95 -2 -7 13 41.53 8.12 -2 -7 13 44.50 4.74 2 7 -13 38.38 4.36 -2 -7 13 31.42 4.17 2 7 -13 44.17 5.23 -2 -7 12 172.74 11.01 2 7 -12 172.41 10.61 -2 -7 12 199.83 18.54 2 7 -12 191.86 11.98 -2 -7 12 149.70 16.70 -2 -7 11 4.98 2.28 2 7 -11 7.71 2.64 -2 -7 11 4.74 4.08 2 7 -11 1.66 2.64 2 7 -10 2.26 2.08 -2 -7 10 1.57 2.11 2 7 -10 3.99 2.29 -2 -7 10 1.43 1.63 -2 -7 10 8.35 5.14 -2 -7 9 61.34 10.64 2 7 -9 52.40 5.53 -2 -7 9 62.26 9.96 -2 -7 9 57.46 6.20 2 7 -9 48.68 5.25 -2 -7 9 49.40 9.51 -2 -7 9 60.32 11.05 -2 -7 9 56.46 9.75 -2 -7 8 399.00 29.65 -2 -7 8 442.80 29.24 2 7 -8 387.34 19.61 -2 -7 8 431.74 21.12 -2 -7 8 394.89 27.59 -2 -7 8 391.97 28.20 2 7 -8 411.39 20.93 2 7 -7 112.45 8.56 2 7 -7 115.33 8.41 -2 -7 7 102.70 13.62 2 7 -7 104.11 8.06 -2 -7 7 116.20 9.17 2 7 -7 101.36 8.61 2 7 -6 3.78 2.48 -2 -7 6 3.90 2.55 -2 -7 6 6.12 4.22 2 7 -6 5.03 2.60 2 7 -6 2.06 2.19 2 7 -5 128.09 9.00 2 7 -5 113.21 8.32 -2 -7 5 134.93 14.98 -2 -7 5 154.19 15.90 2 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2.76 1.68 2 7 13 -0.27 1.51 2 7 14 54.41 4.12 -2 -7 -14 45.28 3.88 2 7 15 58.65 4.24 2 7 15 52.14 3.54 -2 -8 16 41.78 2.93 2 8 -15 263.77 11.72 2 8 -14 36.01 3.59 2 8 -14 35.27 3.65 -2 -8 13 13.38 2.11 2 8 -13 22.28 3.19 2 8 -13 18.82 2.97 -2 -8 12 8.17 2.11 2 8 -12 10.87 2.90 2 8 -12 9.55 2.77 -2 -8 11 16.34 5.35 2 8 -11 11.51 2.43 2 8 -11 7.80 2.82 -2 -8 11 9.69 2.39 -2 -8 10 2.64 1.87 2 8 -10 -1.08 1.76 2 8 -9 33.80 4.09 -2 -8 9 25.86 7.18 -2 -8 9 29.19 4.26 2 8 -9 27.37 4.21 -2 -8 8 -0.49 1.99 2 8 -8 -0.38 2.30 2 8 -8 1.57 2.09 -2 -8 8 3.20 4.12 2 8 -8 0.45 2.03 2 8 -7 192.35 12.56 2 8 -7 177.51 10.80 -2 -8 7 150.75 15.57 2 8 -7 170.17 10.92 -2 -8 6 73.95 10.48 2 8 -6 69.02 6.46 2 8 -6 80.60 7.69 2 8 -6 69.20 5.87 2 8 -6 60.57 6.02 2 8 -5 114.40 9.35 2 8 -5 101.48 7.40 -2 -8 5 108.33 8.64 -2 -8 5 124.70 13.68 2 8 -5 100.49 7.76 2 8 -5 118.93 8.61 2 8 -4 35.54 4.40 2 8 -4 40.55 5.59 2 8 -4 42.13 4.38 -2 -8 4 34.79 4.75 2 8 -4 40.18 4.99 -2 -8 4 52.31 9.20 2 8 -3 26.14 3.77 2 8 -3 23.22 4.42 2 8 -3 24.18 4.19 2 8 -3 22.90 3.11 -2 -8 3 19.15 3.59 2 8 -3 23.76 4.55 -2 -8 2 20.84 5.68 2 8 -2 28.83 3.64 2 8 -2 27.40 4.50 2 8 -2 0.29 0.94 -2 -8 2 31.87 4.00 2 8 -2 26.25 4.11 2 8 -2 0.36 0.93 2 8 -2 28.73 4.97 -2 -8 1 -1.29 2.51 2 8 -1 1.07 1.40 -2 -8 1 0.53 1.93 2 8 -1 1.43 2.27 -2 -8 0 1.95 1.84 2 8 0 1.33 1.56 2 8 0 3.77 2.52 2 8 0 1.93 2.94 -2 -8 0 4.34 1.65 -2 -8 -1 122.33 7.57 2 8 1 107.34 7.51 -2 -8 -1 118.06 11.60 2 8 1 119.83 7.81 2 8 1 129.80 9.50 -2 -8 -2 68.93 5.38 2 8 2 60.67 5.62 2 8 2 74.55 6.14 2 8 2 69.19 7.40 -2 -8 -2 72.94 9.86 2 8 2 82.30 7.52 2 8 3 121.28 8.79 2 8 3 129.59 8.19 -2 -8 -3 132.87 14.24 2 8 3 162.91 9.87 2 8 3 148.22 11.24 2 8 3 144.99 10.90 2 8 4 3.28 1.76 2 8 4 12.76 4.32 -2 -8 -4 17.39 5.54 2 8 4 11.23 2.41 2 8 4 12.66 3.91 2 8 5 96.92 7.06 -2 -8 -5 106.78 13.09 -2 -8 -5 77.60 10.63 2 8 5 110.08 9.30 2 8 5 89.69 6.79 2 8 5 82.16 8.30 2 8 6 225.59 13.67 2 8 6 199.57 10.82 2 8 6 228.26 13.99 -2 -8 -6 185.09 16.89 2 8 6 180.25 10.84 2 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366.75 16.66 -3 7 -14 38.92 4.15 3 -7 14 34.21 3.50 -3 7 -14 36.48 3.75 3 -7 15 5.54 1.54 3 -7 15 4.42 1.58 -3 7 -15 4.93 1.48 3 -7 16 76.29 4.45 3 -7 16 73.14 4.29 3 -6 -15 101.59 6.68 -3 6 15 103.02 5.44 -3 6 14 0.65 1.36 3 -6 -13 -1.15 2.97 -3 6 13 -1.15 2.14 -3 6 12 9.94 2.91 3 -6 -12 6.68 3.78 -3 6 12 11.08 3.16 -3 6 12 12.32 2.09 3 -6 -12 11.59 5.03 3 -6 -12 11.09 2.10 3 -6 -12 16.76 5.34 3 -6 -12 12.25 4.64 -3 6 12 10.85 2.57 3 -6 -12 7.86 2.57 -3 6 11 196.54 12.69 3 -6 -11 176.47 16.60 -3 6 11 201.41 11.93 -3 6 11 172.91 9.81 3 -6 -11 193.47 17.98 3 -6 -11 180.98 10.16 3 -6 -11 204.38 18.52 3 -6 -11 200.02 18.10 -3 6 11 206.87 10.96 3 -6 -11 176.40 11.83 -3 6 10 -0.61 2.36 -3 6 10 3.37 2.69 -3 6 10 0.33 1.55 3 -6 -10 1.41 4.11 -3 6 10 2.70 2.12 3 -6 -10 1.62 2.04 -3 6 9 1.87 2.43 3 -6 -9 2.69 3.47 3 -6 -9 4.37 3.76 3 -6 -9 -1.60 3.12 -3 6 9 0.81 2.31 3 -6 -9 1.12 2.18 -3 6 8 150.75 11.21 -3 6 8 151.91 9.48 -3 6 8 139.15 10.03 3 -6 -8 159.43 16.18 3 -6 -8 151.46 15.87 -3 6 8 144.13 10.19 3 -6 -8 150.52 16.58 3 -6 -8 144.37 15.79 -3 6 8 133.63 9.42 3 -6 -8 148.00 10.63 -3 6 7 22.57 4.42 -3 6 7 20.13 3.97 3 -6 -7 14.18 5.57 -3 6 7 17.01 3.69 -3 6 7 22.40 3.80 3 -6 -7 35.71 8.25 3 -6 -7 21.23 6.51 3 -6 -7 17.97 3.97 -3 6 6 85.57 8.28 3 -6 -6 114.77 13.58 -3 6 6 97.87 7.53 -3 6 6 75.13 7.06 3 -6 -6 101.98 13.77 3 -6 -6 97.58 13.00 -3 6 6 95.38 7.58 3 -6 -6 103.07 8.51 -3 6 5 554.82 25.93 -3 6 5 524.91 24.03 -3 6 5 461.45 23.39 3 -6 -5 570.05 32.52 -3 6 5 557.72 24.43 3 -6 -5 591.32 36.24 3 -6 -5 552.30 33.95 3 -6 -5 517.07 24.81 -3 6 4 4.05 2.45 -3 6 4 0.88 2.06 -3 6 4 0.40 1.93 3 -6 -4 5.10 3.29 -3 6 4 0.43 1.95 3 -6 -4 3.21 4.42 3 -6 -3 98.42 10.37 -3 6 3 114.67 8.25 -3 6 3 100.26 8.52 3 -6 -3 103.10 8.08 -3 6 2 7.02 3.36 -3 6 2 6.30 2.28 3 -6 -2 2.89 2.66 3 -6 -2 5.32 3.43 -3 6 2 8.76 3.07 3 -6 -2 7.63 2.45 -3 6 1 9.45 3.34 -3 6 1 15.85 3.52 3 -6 -1 11.17 3.73 -3 6 1 12.69 3.47 3 -6 -1 16.26 5.46 3 -6 -1 12.52 2.60 -3 6 1 11.48 2.61 3 -6 -1 13.27 2.78 -3 6 0 16.82 4.11 -3 6 0 10.27 3.07 3 -6 0 15.99 4.68 -3 6 0 14.57 3.21 3 -6 0 23.50 6.34 -3 6 0 25.09 4.28 -3 6 0 17.18 2.97 3 -6 0 15.64 2.85 -3 6 -1 86.37 8.34 3 -6 1 98.69 7.66 3 -6 1 90.73 10.75 3 -6 1 90.26 11.99 -3 6 -1 94.94 8.35 -3 6 -1 86.74 6.29 3 -6 1 87.58 10.74 3 -6 1 80.48 6.09 -3 6 -1 86.16 7.85 -3 6 -2 52.67 6.55 3 -6 2 45.05 7.71 3 -6 2 45.82 5.26 3 -6 2 54.10 8.46 -3 6 -2 60.73 5.65 3 -6 2 46.06 8.95 -3 6 -2 54.26 6.07 -3 6 -2 56.33 6.33 3 -6 2 46.99 5.86 3 -6 3 3.32 3.05 3 -6 3 1.78 1.89 3 -6 3 3.70 3.40 -3 6 -3 1.66 1.81 3 -6 3 2.94 3.50 3 -6 3 7.96 3.15 -3 6 -3 4.69 2.86 -3 6 -3 1.64 2.27 3 -6 4 271.52 20.44 -3 6 -4 290.04 17.16 -3 6 -4 295.02 17.13 3 -6 4 311.81 15.72 3 -6 4 290.03 22.31 3 -6 4 280.71 23.26 -3 6 -4 305.19 15.33 -3 6 -4 297.30 16.90 -3 6 -5 8.16 3.08 -3 6 -5 9.08 3.60 3 -6 5 4.55 3.15 3 -6 5 8.71 2.55 3 -6 5 20.32 5.76 -3 6 -5 12.98 2.80 3 -6 5 15.12 5.90 -3 6 -5 7.34 3.06 3 -6 5 11.19 3.07 -3 6 -5 7.82 2.95 -3 6 -6 10.24 3.55 -3 6 -6 16.22 3.91 3 -6 6 9.24 3.92 3 -6 6 9.92 2.54 -3 6 -6 12.13 2.47 -3 6 -6 12.10 3.80 -3 6 -6 10.58 3.66 3 -6 6 18.15 4.11 3 -6 6 12.15 4.93 3 -6 6 11.36 3.15 -3 6 -6 15.14 3.69 -3 6 -7 5.19 3.10 -3 6 -7 1.77 2.58 3 -6 7 -1.17 3.41 -3 6 -7 0.65 2.45 3 -6 7 6.04 4.16 -3 6 -7 0.65 1.45 3 -6 7 1.21 2.50 -3 6 -7 2.52 2.94 -3 6 -7 1.68 2.38 -3 6 -8 44.39 6.24 -3 6 -8 41.90 5.62 3 -6 8 42.16 4.27 -3 6 -8 41.83 5.98 3 -6 8 57.37 8.66 3 -6 8 38.19 5.94 3 -6 8 41.95 5.58 -3 6 -8 36.55 5.24 3 -6 8 35.48 8.02 -3 6 -9 1.30 2.98 -3 6 -9 13.01 3.96 3 -6 9 6.97 3.93 3 -6 9 3.09 2.49 3 -6 9 8.80 3.14 -3 6 -10 106.68 9.42 -3 6 -10 94.63 8.04 3 -6 10 87.43 8.18 3 -6 10 114.41 9.29 -3 6 -10 120.91 9.75 3 -6 10 93.67 12.05 3 -6 10 98.47 8.66 -3 6 -11 221.14 14.02 -3 6 -11 203.36 12.30 3 -6 11 210.00 13.17 3 -6 11 206.08 13.33 -3 6 -11 200.47 13.59 3 -6 11 214.50 13.08 -3 6 -12 227.49 13.97 -3 6 -12 184.57 11.32 3 -6 12 191.99 12.52 3 -6 12 241.20 13.67 -3 6 -12 219.28 13.69 -3 6 -12 221.16 12.42 -3 6 -13 542.66 24.87 -3 6 -13 537.23 22.93 3 -6 13 523.98 24.06 3 -6 13 470.48 21.34 -3 6 -13 516.87 24.37 -3 6 -14 74.86 6.41 3 -6 14 71.18 5.79 3 -6 14 71.14 4.38 -3 6 -14 73.12 5.96 -3 6 -14 65.92 5.78 -3 6 -15 21.85 3.53 -3 6 -15 26.83 3.46 -3 6 -15 22.39 3.29 3 -6 15 28.62 3.71 -3 6 -16 59.28 4.98 3 -6 16 51.78 4.55 3 -6 16 43.66 3.78 -3 6 -17 3.24 1.50 3 -6 17 -0.21 1.18 -3 6 -17 1.04 0.77 3 -6 17 0.81 1.28 3 -6 18 25.54 2.09 3 -5 -18 3.11 1.13 -3 5 16 6.06 2.23 3 -5 -16 9.37 2.13 -3 5 16 5.03 1.10 -3 5 15 33.52 4.17 3 -5 -15 28.96 2.47 -3 5 15 27.61 2.66 -3 5 14 81.43 6.71 3 -5 -14 65.33 9.04 -3 5 14 69.58 5.97 3 -5 -14 70.96 4.67 -3 5 14 75.38 4.81 3 -5 -14 74.83 5.99 -3 5 13 0.40 1.44 -3 5 13 13.08 3.51 3 -5 -13 8.83 4.26 -3 5 13 4.22 2.97 3 -5 -13 12.52 2.52 3 -5 -13 8.11 4.17 3 -5 -13 10.85 4.59 -3 5 13 12.80 2.53 3 -5 -13 12.64 2.97 -3 5 12 3.91 2.16 -3 5 12 7.97 2.87 -3 5 12 5.49 3.19 3 -5 -12 1.44 3.71 3 -5 -12 3.91 2.09 3 -5 -12 4.33 3.98 3 -5 -12 7.26 4.25 3 -5 -12 2.66 2.26 -3 5 11 90.22 7.50 -3 5 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4.33 4 -6 -9 48.81 8.36 4 -6 -9 77.06 10.41 4 -6 -9 82.95 10.40 -4 6 9 56.89 5.10 4 -6 -9 56.29 5.87 -4 6 8 150.83 10.62 -4 6 8 163.11 9.35 -4 6 8 145.92 9.53 4 -6 -8 157.53 8.52 4 -6 -8 188.03 16.78 4 -6 -8 173.17 16.97 -4 6 8 162.74 9.97 4 -6 -8 162.29 15.87 -4 6 8 186.00 10.25 4 -6 -8 165.31 11.09 -4 6 7 155.33 11.10 -4 6 7 186.83 10.39 -4 6 7 166.46 10.11 4 -6 -7 169.75 16.68 -4 6 7 162.51 10.35 4 -6 -7 184.21 17.52 -4 6 7 186.14 10.96 4 -6 -7 187.63 9.64 4 -6 -7 176.88 16.92 4 -6 -7 181.50 11.72 -4 6 6 -0.52 1.69 -4 6 6 0.35 1.28 4 -6 -6 -0.29 1.28 4 -6 -6 -1.41 3.36 -4 6 6 -2.54 2.29 4 -6 -6 2.89 3.73 4 -6 -6 -4.23 3.88 -4 6 6 0.83 1.98 -4 6 5 28.33 4.26 -4 6 5 23.62 3.60 4 -6 -5 31.79 7.32 -4 6 5 26.27 4.00 4 -6 -5 17.37 6.15 -4 6 5 26.30 3.95 4 -6 -5 27.76 4.20 -4 6 4 9.05 2.93 -4 6 4 14.53 3.22 -4 6 4 9.55 3.15 -4 6 4 13.26 2.99 4 -6 -4 17.73 6.12 4 -6 -4 7.82 5.29 4 -6 -4 11.15 3.09 -4 6 3 99.96 8.15 4 -6 -3 97.66 11.16 -4 6 3 124.04 8.54 -4 6 3 112.92 8.73 4 -6 -3 87.26 12.93 4 -6 -3 102.32 9.20 4 -6 -3 103.14 8.04 4 -6 -3 121.46 14.00 -4 6 2 24.92 3.96 4 -6 -2 28.47 4.55 4 -6 -2 25.96 6.00 4 -6 -2 14.52 5.74 -4 6 2 26.19 4.52 -4 6 2 31.75 4.19 4 -6 -2 32.37 5.09 -4 6 1 11.71 2.86 4 -6 -1 8.79 3.24 4 -6 -1 12.99 4.47 -4 6 1 12.88 3.21 4 -6 -1 22.21 6.46 4 -6 -1 6.84 2.20 -4 6 1 16.69 3.11 4 -6 -1 10.50 3.58 -4 6 0 93.29 7.55 4 -6 0 85.01 11.02 4 -6 0 96.76 8.03 4 -6 0 83.22 6.94 4 -6 0 81.18 11.83 -4 6 0 77.10 6.20 4 -6 0 88.23 8.31 4 -6 1 25.10 6.04 4 -6 1 24.28 6.28 4 -6 1 19.09 3.55 -4 6 -1 21.50 3.84 4 -6 1 21.32 6.52 -4 6 -1 24.89 4.55 -4 6 -1 23.01 3.09 4 -6 1 25.40 4.63 -4 6 -1 23.33 4.47 4 -6 2 16.26 5.23 4 -6 2 23.76 6.22 4 -6 2 17.94 3.62 -4 6 -2 23.37 3.95 4 -6 2 22.99 6.89 -4 6 -2 22.03 4.23 4 -6 2 26.70 4.69 -4 6 -2 28.10 4.64 -4 6 -3 0.56 2.24 4 -6 3 -1.25 2.97 4 -6 3 3.95 2.21 4 -6 3 -1.36 2.96 4 -6 3 -3.08 3.96 -4 6 -3 0.58 2.51 4 -6 3 3.49 2.47 -4 6 -3 0.58 2.45 4 -6 4 202.19 17.85 -4 6 -4 236.35 14.03 4 -6 4 222.32 13.31 4 -6 4 257.49 21.01 4 -6 4 238.49 21.23 -4 6 -4 220.69 12.73 -4 6 -4 223.36 14.07 4 -6 4 238.33 14.25 -4 6 -4 228.34 14.19 -4 6 -5 14.34 3.61 4 -6 5 18.13 3.30 4 -6 5 22.66 6.35 -4 6 -5 21.03 3.39 4 -6 5 24.10 6.75 4 -6 5 12.80 3.85 -4 6 -5 14.70 3.93 -4 6 -5 10.89 3.66 -4 6 -6 69.06 6.50 4 -6 6 65.71 7.09 -4 6 -6 61.96 5.55 4 -6 6 65.96 5.73 -4 6 -6 72.26 7.33 -4 6 -6 55.89 6.67 -4 6 -7 170.80 10.83 4 -6 7 193.12 12.55 4 -6 7 192.50 12.52 -4 6 -7 178.27 10.16 4 -6 7 167.90 10.65 -4 6 -7 178.93 12.22 -4 6 -7 193.73 12.33 -4 6 -8 0.57 2.60 -4 6 -8 0.73 1.90 4 -6 8 1.67 2.30 4 -6 8 8.34 2.87 4 -6 8 2.57 2.09 -4 6 -8 0.86 0.88 -4 6 -8 2.27 2.54 4 -6 8 2.81 1.68 -4 6 -8 1.59 2.31 -4 6 -9 140.41 9.00 4 -6 9 128.52 8.14 4 -6 9 136.39 8.88 4 -6 9 150.53 9.06 4 -6 9 138.50 7.95 -4 6 -9 171.88 10.20 -4 6 -9 148.38 8.84 -4 6 -10 78.15 7.24 4 -6 10 78.84 6.54 4 -6 10 67.41 6.44 4 -6 10 71.07 6.52 4 -6 10 60.34 5.22 4 -6 10 72.04 6.70 4 -6 10 63.34 5.99 -4 6 -10 71.78 6.90 -4 6 -10 60.17 6.03 -4 6 -11 3.30 2.34 4 -6 11 0.44 1.71 4 -6 11 -0.30 1.69 4 -6 11 0.85 1.70 4 -6 11 1.53 1.75 -4 6 -11 -0.94 2.33 -4 6 -11 0.41 1.92 -4 6 -12 11.30 2.92 4 -6 12 15.49 2.52 4 -6 12 12.97 2.81 -4 6 -12 12.93 3.15 -4 6 -12 8.45 2.37 -4 6 -13 131.52 8.49 4 -6 13 129.83 7.99 4 -6 13 138.37 8.57 4 -6 13 120.50 7.09 -4 6 -13 143.53 8.76 4 -6 14 39.54 3.66 4 -6 14 49.81 4.36 -4 6 -14 48.02 4.25 4 -6 15 46.96 3.56 4 -6 15 53.15 3.93 -4 6 -15 48.84 3.89 -4 5 15 66.08 4.79 -4 5 14 66.67 5.37 4 -5 -14 71.49 4.71 -4 5 14 63.51 3.99 -4 5 13 5.56 2.59 4 -5 -13 6.07 1.98 -4 5 13 5.72 1.66 -4 5 12 9.07 2.72 4 -5 -12 9.61 4.38 -4 5 12 8.19 2.72 4 -5 -12 5.79 1.51 4 -5 -12 7.04 2.31 4 -5 -12 1.06 2.73 4 -5 -12 2.45 3.16 -4 5 12 4.40 1.81 4 -5 -12 10.94 2.75 4 -5 -11 392.73 26.83 -4 5 11 397.31 19.04 4 -5 -11 313.17 23.90 4 -5 -11 378.87 16.98 4 -5 -11 403.68 25.90 4 -5 -11 410.66 27.27 4 -5 -11 419.07 20.06 4 -5 -10 219.31 19.13 -4 5 10 208.57 10.70 4 -5 -10 225.35 11.61 4 -5 -10 247.46 20.53 -4 5 10 246.93 12.81 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107.49 13.76 4 -5 -4 135.54 15.37 -4 5 3 -0.48 1.67 4 -5 -3 -1.20 2.86 4 -5 -3 1.44 2.80 -4 5 3 1.91 2.33 -4 5 3 2.40 2.43 4 -5 -3 0.35 1.40 -4 5 3 2.14 2.33 4 -5 -3 -0.49 2.14 -4 5 2 301.25 15.75 4 -5 -2 304.90 22.27 4 -5 -2 297.40 15.24 4 -5 -2 315.17 23.91 -4 5 2 289.16 15.90 -4 5 2 290.52 16.09 4 -5 -2 338.02 18.11 4 -5 -2 300.84 16.00 -4 5 1 34.67 4.36 4 -5 -1 46.41 5.90 4 -5 -1 32.83 7.28 4 -5 -1 35.63 4.61 4 -5 -1 48.28 8.99 -4 5 1 33.53 4.69 -4 5 1 26.28 4.52 -4 5 1 37.09 4.58 4 -5 -1 33.49 5.35 -4 5 1 33.26 5.19 4 -5 0 -1.47 3.21 -4 5 0 6.42 2.21 4 -5 0 0.55 2.08 4 -5 0 2.34 2.46 -4 5 0 3.35 2.47 -4 5 0 3.63 2.52 -4 5 0 2.27 1.81 4 -5 0 3.62 2.76 -4 5 0 -0.55 2.46 4 -5 1 1.62 2.35 4 -5 1 3.00 2.58 -4 5 -1 8.59 2.79 -4 5 -1 3.19 2.59 -4 5 -1 3.88 1.89 4 -5 1 6.59 3.41 -4 5 -1 3.91 2.73 -4 5 -2 13.51 3.51 4 -5 2 5.19 4.02 4 -5 2 15.35 3.59 4 -5 2 6.85 4.24 -4 5 -2 10.44 2.91 4 -5 2 10.42 4.60 -4 5 -2 12.29 2.55 4 -5 2 9.49 3.24 -4 5 -2 11.91 3.43 -4 5 -3 2.63 2.46 4 -5 3 2.59 3.34 4 -5 3 5.72 2.87 4 -5 3 8.47 4.35 4 -5 3 2.21 2.47 -4 5 -3 1.88 2.15 4 -5 3 -1.49 2.91 -4 5 -3 5.62 2.95 -4 5 -3 3.74 1.54 4 -5 3 3.53 2.75 -4 5 -3 0.58 2.75 -4 5 -4 207.30 13.17 4 -5 4 214.10 13.25 4 -5 4 196.02 18.96 4 -5 4 241.91 20.68 4 -5 4 200.90 12.21 -4 5 -4 238.97 14.19 4 -5 4 248.36 14.54 -4 5 -4 245.45 14.60 4 -5 4 238.44 19.58 -4 5 -5 1.80 2.68 -4 5 -5 0.49 1.97 4 -5 5 1.30 3.10 4 -5 5 -1.49 3.25 4 -5 5 1.22 2.85 4 -5 5 -1.48 3.82 4 -5 5 4.67 2.53 -4 5 -5 3.56 2.59 4 -5 5 1.14 2.43 -4 5 -5 0.59 2.65 -4 5 -6 0.61 2.29 -4 5 -6 0.46 2.06 4 -5 6 2.60 3.58 4 -5 6 -0.48 2.21 4 -5 6 -1.53 3.32 -4 5 -6 0.87 1.75 4 -5 6 4.27 2.85 4 -5 6 -0.50 2.08 -4 5 -6 1.20 2.54 -4 5 -7 259.10 15.75 4 -5 7 247.45 20.54 4 -5 7 272.46 21.89 4 -5 7 248.84 22.06 4 -5 7 269.40 15.76 4 -5 7 276.98 16.06 -4 5 -7 259.52 14.02 4 -5 7 265.46 15.29 -4 5 -7 276.05 15.97 -4 5 -8 23.14 4.54 4 -5 8 33.35 7.05 4 -5 8 39.31 5.28 4 -5 8 27.86 7.62 4 -5 8 27.91 4.18 -4 5 -8 30.01 3.88 4 -5 8 37.33 7.43 4 -5 8 32.10 5.23 4 -5 8 35.50 5.03 4 -5 8 31.70 4.05 -4 5 -8 33.11 5.27 -4 5 -9 -0.60 2.41 4 -5 9 3.92 2.67 4 -5 9 -0.47 2.29 -4 5 -9 -0.68 1.65 4 -5 9 1.73 2.45 4 -5 9 0.55 2.56 4 -5 9 3.26 1.86 -4 5 -9 1.15 2.18 -4 5 -10 80.65 7.35 4 -5 10 74.96 6.14 4 -5 10 80.49 6.91 4 -5 10 74.02 6.33 4 -5 10 73.16 6.68 4 -5 10 67.00 5.22 -4 5 -10 81.54 7.08 -4 5 -11 140.65 10.25 4 -5 11 127.61 8.91 4 -5 11 115.77 9.19 4 -5 11 148.48 10.06 4 -5 11 145.20 9.63 4 -5 11 133.22 9.82 4 -5 11 144.25 10.06 4 -5 11 138.49 8.43 -4 5 -11 135.12 9.89 -4 5 -12 77.35 7.16 4 -5 12 75.08 6.68 4 -5 12 66.52 6.29 4 -5 12 80.98 7.09 -4 5 -12 69.38 6.57 -4 5 -13 70.84 6.47 4 -5 13 65.14 5.75 4 -5 13 71.99 6.13 4 -5 13 60.55 5.97 -4 5 -13 59.43 5.78 -4 5 -14 105.94 7.64 4 -5 14 107.97 7.30 4 -5 14 120.58 7.89 4 -5 14 92.16 7.13 -4 5 -14 103.50 7.15 -4 5 -15 6.90 2.04 4 -5 15 7.58 2.20 4 -5 15 7.83 1.70 4 -5 15 4.76 1.96 -4 5 -15 8.88 2.10 -4 5 -16 1.38 1.42 4 -5 16 -0.21 1.14 4 -5 16 0.46 1.21 -4 5 -16 3.19 1.45 -4 5 -16 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3 34.89 7.39 -4 -3 2 359.18 18.40 4 3 -2 335.32 19.13 4 3 -2 315.72 17.36 -4 -3 2 364.30 17.35 4 3 -2 347.99 17.35 4 3 -2 358.22 16.52 4 3 -2 367.94 18.19 -4 -3 1 1589.32 61.73 -4 -3 1 1618.32 69.29 4 3 -1 1595.34 60.56 4 3 -1 1457.12 62.13 4 3 -1 1494.95 61.14 -4 -3 1 1574.62 59.80 4 3 -1 1625.83 59.38 4 3 -1 1501.59 61.20 -4 -3 0 103.78 8.74 -4 -3 0 101.94 11.95 4 3 0 100.70 7.89 4 3 0 116.60 9.01 -4 -3 0 104.29 7.77 -4 -3 0 94.45 7.62 4 3 0 106.47 6.81 4 3 0 114.28 8.72 -4 -3 0 113.71 12.40 4 3 0 97.26 6.05 -4 -3 -1 2.47 2.41 -4 -3 -1 2.34 3.95 4 3 1 5.29 2.21 -4 -3 -1 2.98 2.24 -4 -3 -1 4.23 2.39 -4 -3 -1 3.50 2.70 4 3 1 6.48 2.62 -4 -3 -1 12.14 4.44 -4 -3 -1 5.68 3.83 4 3 1 5.68 1.60 -4 -3 -2 128.67 9.47 4 3 2 130.62 11.86 -4 -3 -2 111.41 12.86 4 3 2 133.02 8.78 -4 -3 -2 131.03 9.27 -4 -3 -2 132.92 9.48 -4 -3 -2 130.09 12.23 -4 -3 -2 133.37 12.98 4 3 2 129.75 7.66 4 3 3 679.81 36.47 -4 -3 -3 734.63 39.13 4 3 3 730.51 32.31 -4 -3 -3 712.98 31.56 -4 -3 -3 745.28 37.50 4 3 3 694.70 29.06 4 3 4 128.25 13.57 -4 -3 -4 133.82 14.19 4 3 4 152.14 9.20 4 3 4 133.75 10.58 -4 -3 -4 147.47 10.54 -4 -3 -4 126.19 13.24 -4 -3 -4 138.47 13.00 4 3 4 135.68 8.46 4 3 5 112.73 13.67 -4 -3 -5 135.75 14.52 -4 -3 -5 132.30 15.00 4 3 5 159.99 9.19 4 3 5 133.41 10.57 -4 -3 -5 143.66 10.53 -4 -3 -5 137.94 14.21 -4 -3 -5 144.42 13.21 4 3 5 127.59 9.49 4 3 5 145.97 8.88 -4 -3 -6 24.08 3.69 4 3 6 14.17 6.09 -4 -3 -6 25.90 6.71 4 3 6 29.27 4.96 -4 -3 -6 37.35 8.16 4 3 6 27.67 3.50 4 3 6 32.92 5.31 -4 -3 -6 23.86 4.67 -4 -3 -6 20.12 5.77 4 3 6 28.54 3.75 4 3 6 32.62 4.98 -4 -3 -7 -0.47 2.04 4 3 7 1.52 3.32 -4 -3 -7 1.40 3.34 4 3 7 2.46 2.62 -4 -3 -7 3.02 3.89 4 3 7 1.89 1.44 4 3 7 -1.33 3.73 -4 -3 -7 -0.59 2.43 -4 -3 -7 -2.87 3.42 4 3 7 1.56 2.58 4 3 7 1.20 1.46 -4 -3 -8 37.80 4.98 4 3 8 36.92 8.94 -4 -3 -8 35.49 7.93 4 3 8 34.65 5.43 4 3 8 25.90 5.09 -4 -3 -8 39.91 5.60 4 3 8 35.50 4.35 4 3 8 43.61 5.43 4 3 9 137.11 16.33 4 3 9 121.03 10.13 -4 -3 -9 124.67 9.85 4 3 9 140.02 11.17 4 3 9 131.52 9.53 -4 -3 -9 126.14 9.69 4 3 10 59.76 10.79 -4 -3 -10 52.97 9.20 4 3 10 63.99 7.16 4 3 10 58.18 7.20 -4 -3 -10 57.76 6.27 -4 -3 -10 51.26 6.00 -4 -3 -11 3.15 2.76 4 3 11 4.53 3.34 -4 -3 -11 6.66 2.74 4 3 12 45.12 5.98 -4 -3 -12 43.51 5.43 4 3 13 24.31 4.44 -4 -3 -13 28.29 4.37 -4 -3 -13 25.51 3.68 4 3 14 9.74 3.13 -4 -3 -14 6.27 2.44 -4 -3 -14 5.58 1.81 4 3 14 0.43 0.36 4 3 15 76.79 6.35 -4 -3 -15 80.68 6.16 4 3 16 17.50 2.75 -4 -3 -16 19.77 2.75 4 3 17 21.10 2.38 -4 -3 -17 24.54 2.21 -4 -4 18 122.78 6.50 -4 -4 17 139.29 7.25 4 4 -17 89.77 5.50 -4 -4 16 145.80 7.32 4 4 -16 131.44 4.87 4 4 -16 136.15 5.92 4 4 -16 145.31 6.68 -4 -4 15 197.22 9.16 -4 -4 15 180.93 6.54 4 4 -15 186.31 6.89 -4 -4 15 196.18 8.11 4 4 -15 183.45 7.56 4 4 -15 189.33 8.16 -4 -4 14 1.39 2.81 4 4 -14 3.37 1.74 4 4 -14 2.86 1.65 -4 -4 14 5.58 2.35 4 4 -14 4.38 2.03 4 4 -14 3.50 2.08 -4 -4 13 26.30 4.55 -4 -4 13 35.75 3.98 4 4 -13 31.60 3.85 -4 -4 13 27.08 4.15 4 4 -13 33.31 3.95 4 4 -13 32.59 4.35 -4 -4 12 12.99 2.51 -4 -4 12 11.91 2.94 4 4 -12 19.44 3.30 4 4 -12 14.28 2.90 -4 -4 12 16.40 3.60 4 4 -12 13.03 2.79 4 4 -12 14.92 3.28 -4 -4 11 10.93 4.13 -4 -4 11 3.43 1.87 4 4 -11 2.51 2.00 4 4 -11 1.50 1.80 4 4 -11 5.05 2.18 4 4 -11 4.22 2.55 -4 -4 10 61.79 6.14 -4 -4 10 67.99 6.47 -4 -4 10 64.37 9.88 4 4 -10 63.15 5.64 4 4 -10 62.90 5.64 4 4 -10 80.27 6.80 -4 -4 10 59.92 10.45 -4 -4 9 340.62 17.54 -4 -4 9 332.36 17.21 -4 -4 9 291.67 23.09 4 4 -9 341.32 16.90 -4 -4 9 313.73 16.38 -4 -4 9 309.63 25.20 4 4 -9 326.42 15.71 4 4 -9 338.35 16.92 -4 -4 9 286.82 21.96 4 4 -9 283.46 15.23 4 4 -8 16.52 3.46 4 4 -8 18.42 2.93 4 4 -8 11.26 3.19 -4 -4 8 14.16 3.11 4 4 -8 19.08 3.56 -4 -4 8 25.96 7.27 -4 -4 8 24.84 6.55 -4 -4 7 75.75 11.11 -4 -4 7 81.39 7.70 4 4 -7 90.82 7.31 4 4 -7 98.71 7.60 4 4 -7 90.69 6.40 4 4 -7 78.89 6.03 -4 -4 7 89.72 7.39 -4 -4 7 79.90 12.03 -4 -4 7 79.03 6.18 -4 -4 6 121.25 9.94 4 4 -6 122.25 8.90 4 4 -6 120.60 8.80 4 4 -6 124.91 8.08 -4 -4 6 127.50 9.02 -4 -4 6 129.38 15.06 4 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149.49 10.17 -4 -4 -2 139.34 14.62 4 4 2 137.28 8.93 -4 -4 -2 118.28 9.47 -4 -4 -2 127.51 11.69 -4 -4 -2 154.60 14.15 4 4 2 124.38 9.57 4 4 2 135.13 10.49 4 4 3 1138.39 55.98 -4 -4 -3 1222.39 59.89 -4 -4 -3 1230.39 60.97 4 4 3 1297.81 49.34 4 4 3 1219.64 51.86 -4 -4 -3 1279.16 51.40 4 4 3 1271.83 50.22 -4 -4 -3 1141.88 55.15 4 4 3 1287.78 51.21 -4 -4 -3 1275.87 57.75 4 4 4 721.56 40.90 -4 -4 -4 804.59 43.61 -4 -4 -4 835.06 45.29 4 4 4 810.49 33.06 4 4 4 829.81 36.54 -4 -4 -4 804.61 35.69 4 4 4 802.72 34.53 -4 -4 -4 728.34 39.84 4 4 4 830.11 35.34 -4 -4 -4 823.96 40.50 4 4 4 808.41 34.55 4 4 5 18.48 6.08 -4 -4 -5 9.92 4.65 -4 -4 -5 24.91 7.16 4 4 5 25.78 3.35 4 4 5 28.66 5.06 -4 -4 -5 19.33 4.59 4 4 5 22.36 4.07 -4 -4 -5 24.74 6.02 4 4 5 23.94 4.32 4 4 5 22.75 4.17 -4 -4 -5 24.12 5.21 4 4 6 478.36 31.44 -4 -4 -6 571.82 33.79 -4 -4 -6 476.52 32.73 4 4 6 470.18 20.85 4 4 6 512.64 25.39 -4 -4 -6 517.15 24.92 4 4 6 511.45 23.69 -4 -4 -6 456.73 29.80 4 4 6 465.00 23.28 4 4 7 424.08 31.05 -4 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5.76 2.97 -4 -5 -9 -0.54 2.35 4 5 9 7.79 2.60 4 5 9 -0.32 0.98 4 5 9 4.41 2.75 -4 -5 -10 13.61 2.38 4 5 10 13.67 3.47 -4 -5 -10 17.23 3.62 4 5 10 18.40 3.28 4 5 11 35.94 3.61 4 5 11 38.48 5.04 -4 -5 -11 40.33 4.77 4 5 11 37.63 4.34 -4 -5 -11 34.49 3.67 -4 -5 -12 14.21 2.19 -4 -5 -12 14.86 3.30 -4 -5 -12 14.26 2.94 4 5 12 16.18 2.63 4 5 12 14.07 2.98 4 5 13 59.40 4.78 -4 -5 -13 57.52 5.08 4 5 13 40.87 3.48 -4 -5 -13 39.93 3.29 -4 -5 -14 15.07 2.49 -4 -5 -15 5.61 1.41 -4 -6 16 51.26 3.29 -4 -6 15 3.60 1.57 -4 -6 15 0.27 0.41 4 6 -14 120.86 6.78 -4 -6 14 118.74 6.37 -4 -6 13 3.11 2.31 4 6 -13 5.21 1.68 -4 -6 13 3.50 1.56 4 6 -13 0.19 0.18 -4 -6 12 0.98 1.18 4 6 -12 1.82 1.77 4 6 -12 0.31 1.57 4 6 -12 -0.23 0.01 -4 -6 11 173.57 6.98 4 6 -11 183.40 8.03 -4 -6 10 178.58 10.78 -4 -6 10 171.91 9.71 4 6 -10 164.77 10.07 4 6 -10 154.48 9.56 -4 -6 9 -2.97 2.15 4 6 -9 0.83 2.01 -4 -6 9 3.40 2.24 4 6 -9 0.80 1.92 4 6 -9 0.47 1.28 4 6 -9 0.36 1.48 -4 -6 8 64.99 6.57 4 6 -8 63.82 5.98 4 6 -8 57.79 4.86 -4 -6 8 65.66 5.43 4 6 -8 51.99 5.04 -4 -6 7 83.98 7.77 4 6 -7 92.64 7.32 4 6 -7 82.09 6.17 -4 -6 7 84.92 6.62 4 6 -7 81.08 6.20 -4 -6 6 13.25 3.56 4 6 -6 11.07 2.92 4 6 -6 17.63 3.10 -4 -6 6 17.05 3.15 4 6 -6 12.57 2.35 -4 -6 6 10.38 5.03 -4 -6 5 7.39 4.55 -4 -6 5 2.45 2.73 4 6 -5 2.82 2.15 4 6 -5 4.35 2.25 -4 -6 5 3.30 2.09 4 6 -5 0.30 0.78 -4 -6 5 7.50 5.06 -4 -6 5 2.95 1.70 -4 -6 4 231.67 14.78 4 6 -4 233.26 13.53 -4 -6 4 225.42 20.34 -4 -6 4 258.97 21.24 -4 -6 3 171.16 11.80 4 6 -3 156.59 10.62 4 6 -3 167.94 10.55 -4 -6 3 151.51 16.44 -4 -6 3 159.80 16.62 -4 -6 2 294.42 16.33 4 6 -2 280.38 14.97 4 6 -2 269.22 14.60 -4 -6 2 230.57 12.96 -4 -6 2 263.24 22.24 -4 -6 1 124.23 9.51 4 6 -1 121.41 8.50 -4 -6 1 103.44 7.49 -4 -6 1 99.63 13.03 -4 -6 0 41.52 5.58 -4 -6 0 27.95 6.41 4 6 0 48.43 5.47 -4 -6 0 33.66 4.40 -4 -6 0 45.80 9.09 -4 -6 -1 47.86 5.77 -4 -6 -1 48.52 8.36 4 6 1 42.12 5.12 4 6 1 42.12 5.78 -4 -6 -1 40.75 4.99 -4 -6 -1 38.13 8.35 4 6 2 30.40 4.47 4 6 2 28.73 4.87 -4 -6 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8 -3 -0.19 0.36 4 8 -3 85.48 5.29 4 8 -2 -0.15 0.00 4 8 -2 119.34 6.30 4 8 -1 1.28 1.79 -4 -8 1 1.15 1.17 4 8 0 7.82 1.95 4 8 0 7.36 2.17 -4 -8 0 6.53 1.70 4 8 1 20.84 2.58 4 8 1 28.89 3.52 -4 -8 -1 23.60 2.87 -4 -8 -2 9.02 1.88 4 8 2 7.84 2.08 4 8 3 0.32 0.22 4 8 3 14.69 2.43 4 8 4 0.76 1.36 4 8 5 1.10 1.23 4 8 7 2.46 0.77 4 9 -4 4.85 1.33 -4 -9 3 9.62 1.39 4 9 -3 10.22 1.73 4 9 -2 10.33 1.83 4 9 -1 6.84 1.52 4 9 0 8.37 1.71 4 9 1 8.58 1.52 4 9 2 25.74 2.36 4 9 3 13.29 1.58 -5 8 6 51.73 2.95 -5 8 5 21.89 1.94 -5 8 4 49.27 3.25 -5 8 3 3.63 1.16 -5 8 2 20.84 2.38 -5 8 1 45.10 3.53 -5 8 1 51.09 3.24 -5 8 0 137.82 5.41 -5 8 0 96.92 4.22 -5 8 -1 20.45 2.45 -5 8 -1 14.80 2.02 -5 8 -2 11.92 1.95 -5 8 -2 11.60 2.02 -5 8 -3 27.06 2.73 -5 8 -4 81.81 4.84 -5 8 -5 60.83 3.73 -5 8 -5 57.38 4.02 -5 8 -6 6.67 1.47 -5 8 -7 44.67 3.02 -5 7 9 6.37 1.16 5 -7 -8 110.67 6.03 -5 7 8 149.71 6.72 -5 7 7 119.89 5.98 -5 7 7 161.49 7.37 -5 7 6 10.70 1.98 -5 7 5 92.70 5.90 -5 7 4 1.22 1.43 5 -7 -4 0.57 0.89 -5 7 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3.50 5 -6 -6 1.10 3.20 -5 6 6 -0.31 1.61 -5 6 5 23.29 3.11 5 -6 -5 14.35 3.17 5 -6 -5 18.18 2.63 5 -6 -5 29.79 6.45 5 -6 -5 18.14 5.11 5 -6 -5 23.04 6.08 -5 6 5 22.51 3.20 5 -6 -5 18.83 3.71 5 -6 -4 0.95 1.91 5 -6 -4 0.62 1.47 5 -6 -4 -1.19 2.84 -5 6 4 -1.28 1.61 5 -6 -4 -1.17 3.02 5 -6 -4 -1.20 2.61 5 -6 -4 1.03 2.08 -5 6 3 98.74 7.07 5 -6 -3 95.20 7.90 5 -6 -3 91.97 11.51 -5 6 3 101.63 6.72 -5 6 3 102.45 6.94 5 -6 -3 130.41 13.39 5 -6 -3 100.78 8.36 -5 6 2 2.59 1.84 5 -6 -2 1.93 2.16 5 -6 -2 2.50 2.99 -5 6 2 0.34 1.67 5 -6 -2 -1.25 2.99 -5 6 2 0.31 1.76 5 -6 -2 2.15 2.03 5 -6 -1 85.03 7.45 -5 6 1 102.02 7.12 -5 6 1 81.61 6.02 5 -6 -1 95.07 11.77 5 -6 -1 109.90 8.60 5 -6 0 49.70 5.30 5 -6 0 38.39 3.92 -5 6 0 51.76 5.05 -5 6 0 46.75 4.57 5 -6 0 50.84 8.67 5 -6 0 59.89 6.16 5 -6 1 8.79 2.74 5 -6 1 7.81 2.35 -5 6 -1 10.15 2.82 -5 6 -1 8.07 2.52 -5 6 -1 -0.44 0.53 5 -6 1 11.72 3.20 5 -6 2 138.18 9.35 5 -6 2 138.24 10.17 -5 6 -2 161.53 9.70 -5 6 -2 159.61 9.90 5 -6 3 61.13 5.82 5 -6 3 61.26 5.11 5 -6 3 55.84 6.04 -5 6 -3 60.50 5.55 -5 6 -3 58.41 5.73 -5 6 -4 1.79 1.78 5 -6 4 -1.48 1.99 5 -6 4 1.76 1.85 -5 6 -4 0.47 2.45 5 -6 5 316.05 16.69 5 -6 5 326.08 16.68 5 -6 5 327.43 16.04 5 -6 5 325.88 17.02 -5 6 -5 325.90 16.80 5 -6 6 68.62 6.36 5 -6 6 60.69 5.94 -5 6 -6 71.53 5.40 5 -6 6 66.59 6.34 -5 6 -6 72.53 6.30 -5 6 -6 75.71 6.60 5 -6 7 14.44 3.11 5 -6 7 8.03 2.42 -5 6 -7 6.78 2.58 -5 6 -7 8.69 2.67 5 -6 8 68.77 6.00 -5 6 -8 69.59 6.07 -5 6 -8 76.59 6.24 5 -6 9 87.50 6.75 5 -6 9 95.27 6.93 -5 6 -9 96.66 6.93 5 -6 10 -0.60 1.53 5 -6 10 0.30 1.72 -5 6 -10 -0.31 1.79 -5 6 -10 3.28 1.79 5 -6 11 62.46 4.09 5 -6 11 60.11 4.12 -5 6 -11 69.33 4.44 -5 6 -11 55.23 4.00 5 -6 12 192.84 9.04 -5 6 -12 175.22 8.95 -5 6 -12 185.40 8.79 5 -6 13 25.01 2.17 -5 6 -13 21.91 2.13 -5 5 13 7.89 1.35 5 -5 -13 9.79 1.51 -5 5 12 125.36 6.58 -5 5 12 119.08 5.79 -5 5 11 49.20 4.14 5 -5 -11 59.77 3.85 -5 5 11 62.69 4.19 -5 5 10 -0.52 1.21 5 -5 -10 1.32 1.22 5 -5 -10 -0.67 1.93 -5 5 10 2.86 1.77 5 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24.82 7.07 5 -5 -2 39.12 5.36 5 -5 -2 27.14 3.64 5 -5 -1 11.68 3.53 5 -5 -1 15.01 3.06 -5 5 1 7.94 2.87 -5 5 1 8.33 2.62 5 -5 -1 8.28 5.04 -5 5 1 10.06 2.54 5 -5 -1 10.87 3.40 5 -5 0 95.67 8.22 5 -5 0 86.51 7.30 -5 5 0 94.48 7.66 -5 5 0 94.96 7.32 -5 5 0 98.05 6.98 5 -5 0 95.89 8.61 5 -5 1 2.16 2.24 5 -5 1 3.83 2.38 5 -5 1 2.47 1.92 -5 5 -1 4.22 2.71 -5 5 -1 1.76 1.87 -5 5 -1 3.56 1.73 5 -5 1 2.39 2.67 -5 5 -1 4.15 2.90 5 -5 2 140.97 9.73 5 -5 2 114.39 8.23 -5 5 -2 121.21 8.95 -5 5 -2 99.38 8.24 -5 5 -2 118.32 7.29 5 -5 2 143.36 10.43 -5 5 -2 122.37 9.40 5 -5 3 55.40 5.76 5 -5 3 58.74 6.13 5 -5 3 55.16 5.40 5 -5 3 53.23 5.94 -5 5 -3 60.08 5.63 -5 5 -3 51.55 5.40 -5 5 -3 62.92 6.29 5 -5 4 181.36 11.72 5 -5 4 198.73 12.51 5 -5 4 203.28 12.26 5 -5 4 170.36 12.02 -5 5 -4 198.01 11.59 -5 5 -4 192.47 11.85 -5 5 -4 178.91 11.91 5 -5 5 54.52 5.74 5 -5 5 52.48 5.93 5 -5 5 45.36 5.53 -5 5 -5 53.43 5.37 5 -5 5 37.86 5.34 -5 5 -5 44.83 5.36 -5 5 -5 53.54 6.14 5 -5 6 182.12 11.62 5 -5 6 215.35 12.85 5 -5 6 187.13 12.11 5 -5 6 185.17 10.61 -5 5 -6 190.12 12.06 5 -5 7 154.91 10.12 5 -5 7 158.62 10.79 5 -5 7 149.39 10.33 5 -5 7 139.90 9.21 5 -5 7 151.31 9.66 -5 5 -7 180.51 11.17 5 -5 8 9.45 2.58 5 -5 8 5.79 2.51 5 -5 8 9.35 3.16 -5 5 -8 10.98 2.37 5 -5 8 8.32 2.45 5 -5 8 7.04 2.30 -5 5 -8 11.45 3.08 5 -5 8 9.24 2.38 -5 5 -8 9.50 2.94 5 -5 9 44.87 4.88 5 -5 9 45.07 4.98 5 -5 9 30.28 3.90 5 -5 9 40.61 4.20 -5 5 -9 39.97 4.71 -5 5 -9 42.13 4.77 5 -5 10 117.12 6.97 5 -5 10 123.01 7.48 5 -5 10 116.69 6.51 -5 5 -10 123.85 7.20 -5 5 -10 126.81 7.38 5 -5 11 14.06 2.69 5 -5 11 12.18 2.85 5 -5 11 12.81 2.46 -5 5 -11 15.06 3.12 -5 5 -11 12.39 2.80 5 -5 12 31.90 3.42 5 -5 12 30.66 3.69 -5 5 -12 33.05 3.78 -5 5 -12 31.39 3.64 5 -5 13 111.29 6.86 -5 5 -13 127.75 7.15 -5 5 -13 117.36 6.87 5 -5 14 1.06 1.00 -5 5 -14 0.37 1.02 -5 5 -14 -0.16 0.97 -5 4 15 27.50 2.38 -5 4 14 46.90 3.75 5 -4 -14 44.61 3.62 -5 4 13 18.30 2.71 5 -4 -13 21.16 2.30 -5 4 12 2.68 1.74 5 -4 -12 -0.48 1.39 5 -4 -12 -0.33 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5 0 27.00 3.26 -6 -5 0 18.98 2.90 -6 -5 0 19.90 2.91 6 5 1 18.16 2.74 6 5 1 15.58 2.43 -6 -5 -1 12.48 2.37 -6 -5 -1 12.66 2.48 6 5 2 9.16 2.07 -6 -5 -2 8.68 2.08 -6 -5 -2 9.25 2.31 6 5 3 11.82 2.23 -6 -5 -3 10.81 2.11 -6 -5 -3 7.96 2.34 6 5 4 17.14 2.45 -6 -5 -4 19.78 2.61 -6 -5 -4 18.72 2.72 6 5 5 22.44 2.53 -6 -5 -5 20.10 2.63 6 5 6 10.37 1.81 -6 -5 -6 8.59 1.88 6 5 7 3.01 1.07 -6 -5 -7 1.89 1.14 6 5 8 39.20 2.66 -6 -5 -8 46.26 2.85 -6 -6 7 12.45 1.54 6 6 -7 12.82 1.50 -6 -6 7 13.33 1.69 -6 -6 6 24.05 2.34 6 6 -6 27.39 2.29 -6 -6 6 25.77 2.48 6 6 -5 60.85 3.93 -6 -6 5 56.26 4.01 6 6 -5 65.29 3.90 6 6 -4 132.24 6.96 -6 -6 4 142.48 7.27 6 6 -4 137.87 6.74 6 6 -3 45.59 3.52 -6 -6 3 43.29 3.65 6 6 -2 1.01 1.10 -6 -6 2 0.22 1.29 6 6 -2 -0.44 0.93 6 6 -2 -0.36 0.76 -6 -6 2 -0.43 0.76 6 6 -1 5.70 1.54 -6 -6 1 7.85 1.75 6 6 -1 4.99 1.22 -6 -6 1 4.58 1.13 6 6 0 5.60 1.44 -6 -6 0 4.88 1.61 6 6 1 96.11 5.45 -6 -6 -1 93.88 5.55 6 6 1 87.87 5.12 6 6 2 91.35 5.33 -6 -6 -2 97.48 5.48 6 6 2 94.07 5.26 -6 -6 -2 100.65 5.44 6 6 3 2.18 1.08 -6 -6 -3 1.77 1.00 6 6 3 3.31 1.19 -6 -6 -3 2.67 1.25 6 6 4 49.78 3.17 6 6 4 52.36 3.36 -6 -6 -4 53.50 3.53 6 6 5 8.54 1.21 -6 -6 -5 8.13 1.30 7 -4 -5 1.40 0.74 7 -4 -5 0.72 0.62 7 -4 -4 20.34 2.01 7 -4 -4 18.59 1.91 7 -4 -3 40.30 2.99 7 -4 -3 31.95 2.51 7 -4 -3 43.08 2.98 -7 4 3 28.77 2.17 7 -4 -2 4.82 1.27 7 -4 -2 2.76 1.21 7 -4 -1 90.87 5.31 7 -4 0 10.27 1.73 -7 4 -1 -0.11 0.77 7 -4 1 -0.90 1.20 7 -4 2 14.65 2.02 -7 4 -3 4.97 1.24 7 -4 3 3.85 1.12 -7 4 -4 44.69 2.88 7 -4 4 30.96 2.46 7 -3 -7 30.90 2.41 7 -3 -7 25.28 2.17 -7 3 7 29.61 2.26 7 -3 -6 234.22 9.66 7 -3 -6 226.87 9.50 -7 3 6 221.18 9.30 7 -3 -5 20.41 2.31 7 -3 -5 14.69 1.76 7 -3 -5 20.05 2.25 -7 3 5 19.02 2.09 7 -3 -4 -0.21 1.06 7 -3 -4 -0.48 0.82 7 -3 -4 -0.21 1.10 -7 3 4 0.17 1.12 7 -3 -3 24.78 2.63 7 -3 -3 27.20 2.70 -7 3 3 22.63 2.32 7 -3 -2 30.67 3.09 -7 3 2 26.60 2.65 -7 3 1 1.41 1.20 7 -3 -1 -0.47 1.35 -7 3 0 61.22 4.27 7 -3 0 56.93 4.32 -7 3 0 54.99 3.66 -7 3 -1 5.25 1.52 7 -3 1 4.29 1.49 7 -3 2 1.62 1.26 -7 3 -2 1.31 1.19 7 -3 2 2.11 1.30 -7 3 -3 2.33 1.24 7 -3 3 2.44 1.21 -7 3 -4 198.64 9.45 -7 3 -5 20.68 2.14 7 -3 5 1.07 0.72 -7 3 -6 3.15 1.09 -7 3 -7 9.93 1.27 7 -2 -9 42.66 2.69 7 -2 -8 11.84 1.66 -7 2 8 10.10 1.49 7 -2 -7 11.40 1.79 7 -2 -7 10.12 1.78 -7 2 7 14.35 1.85 7 -2 -6 24.56 2.48 7 -2 -6 27.07 2.60 -7 2 6 20.90 2.27 7 -2 -5 27.62 2.81 7 -2 -5 23.81 2.62 -7 2 5 20.44 2.41 7 -2 -4 75.06 4.38 7 -2 -4 76.30 4.47 -7 2 4 64.38 3.94 7 -2 -3 2.45 1.62 7 -2 -3 -0.15 0.00 7 -2 -3 0.51 1.31 -7 2 3 3.18 1.53 7 -2 -2 71.87 4.20 -7 2 2 73.74 4.03 7 -2 -2 87.83 4.94 -7 2 2 86.41 4.64 7 -2 -1 7.21 1.92 -7 2 1 4.06 1.55 7 -2 0 15.20 2.36 -7 2 0 8.04 1.91 -7 2 0 12.72 2.25 7 -2 0 13.82 2.30 -7 2 0 13.16 2.15 7 -2 1 0.84 1.36 -7 2 -1 -0.74 1.20 -7 2 -1 0.77 1.19 7 -2 1 1.43 1.25 7 -2 2 -0.28 1.19 -7 2 -2 0.34 0.87 7 -2 3 82.03 4.94 -7 2 -3 82.87 4.68 7 -2 3 79.85 4.09 7 -2 4 153.01 6.44 -7 2 -4 175.17 6.52 7 -2 5 6.83 1.64 -7 2 -5 7.44 1.83 -7 2 -6 0.78 1.14 -7 2 -7 88.01 4.96 -7 2 -8 1.33 0.79 7 -1 -9 20.40 1.94 7 -1 -9 22.18 2.06 7 -1 -8 53.87 3.67 7 -1 -8 54.91 3.80 -7 1 8 50.89 3.41 7 -1 -7 99.46 5.96 7 -1 -7 112.88 6.28 -7 1 7 119.62 6.10 7 -1 -6 3.58 1.42 7 -1 -6 2.29 1.38 -7 1 6 3.08 1.33 7 -1 -5 39.08 3.55 7 -1 -5 42.92 3.77 -7 1 5 44.09 3.65 7 -1 -4 17.30 2.40 7 -1 -4 16.87 2.27 7 -1 -4 18.06 2.61 -7 1 4 17.29 2.67 7 -1 -3 135.59 7.99 7 -1 -3 164.53 8.30 -7 1 3 138.31 7.05 7 -1 -3 156.29 8.35 -7 1 3 172.96 8.61 -7 1 2 8.00 1.60 -7 1 2 7.78 2.03 7 -1 -2 11.64 2.16 -7 1 2 10.17 2.25 7 -1 -1 4.35 1.62 -7 1 1 5.44 1.55 -7 1 1 8.35 1.91 7 -1 -1 8.33 1.97 -7 1 1 9.65 2.19 7 -1 0 2.39 1.67 -7 1 0 1.66 1.46 -7 1 0 1.13 1.30 -7 1 0 0.25 1.43 7 -1 1 39.83 3.99 -7 1 -1 44.31 4.08 7 -1 1 51.22 3.90 -7 1 -1 42.75 3.80 7 -1 2 3.57 1.64 -7 1 -2 1.80 1.44 -7 1 -2 0.27 1.20 7 -1 2 -0.59 0.84 7 -1 2 1.40 1.04 7 -1 3 21.56 2.72 -7 1 -3 17.76 2.51 -7 1 -3 20.08 2.60 7 -1 3 17.26 2.12 -7 1 -3 19.31 2.23 7 -1 4 9.96 2.02 -7 1 -4 10.30 2.03 7 -1 4 0.21 0.14 7 -1 4 13.12 1.99 -7 1 -4 -0.45 0.57 7 -1 5 1.69 1.27 -7 1 -5 1.43 1.41 7 -1 5 0.40 1.12 -7 1 -5 0.27 0.15 -7 1 -6 20.75 2.45 7 -1 6 16.81 2.15 -7 1 -7 39.98 3.10 7 -1 7 27.96 2.65 -7 1 -8 7.16 1.34 7 0 -10 0.84 0.67 7 0 -9 2.11 1.01 -7 0 8 -0.11 0.35 7 0 -8 77.05 3.92 7 0 -7 12.78 2.13 -7 0 7 14.28 1.97 7 0 -6 27.47 2.47 7 0 -6 32.13 2.87 -7 0 6 28.37 2.72 -7 0 5 -0.13 0.00 7 0 -5 5.41 1.45 7 0 -5 4.17 1.46 7 0 -5 4.94 1.62 -7 0 5 4.17 1.66 7 0 -4 14.10 1.98 7 0 -4 13.71 2.21 -7 0 4 13.05 2.28 7 0 -3 82.25 5.01 7 0 -3 87.93 4.78 -7 0 3 94.45 5.29 7 0 -2 0.19 0.60 7 0 -2 3.45 1.73 -7 0 2 0.73 0.95 -7 0 2 3.47 1.58 -7 0 2 0.55 1.49 7 0 -1 56.21 4.32 -7 0 1 45.26 3.09 -7 0 1 62.06 4.38 7 0 -1 61.37 3.87 -7 0 1 57.00 4.24 7 0 0 35.52 3.51 7 0 0 0.17 0.17 -7 0 0 35.71 3.00 -7 0 0 31.22 3.27 7 0 0 0.62 0.85 -7 0 0 28.64 3.25 7 0 1 64.03 4.58 7 0 1 0.15 0.14 -7 0 -1 60.41 3.94 -7 0 -1 61.49 4.45 7 0 1 -0.36 0.52 7 0 1 64.59 4.01 -7 0 -1 58.53 4.22 7 0 2 7.28 1.92 -7 0 -2 6.60 1.96 7 0 2 5.56 1.63 -7 0 -2 8.46 1.92 7 0 3 27.41 3.13 -7 0 -3 22.89 2.96 7 0 3 30.83 3.15 -7 0 -3 25.46 2.86 7 0 4 37.64 3.58 -7 0 -4 39.37 3.30 7 0 5 18.45 2.27 -7 0 -5 -0.14 0.40 7 0 6 32.10 3.17 7 0 7 4.98 1.45 7 0 8 12.02 1.66 -7 0 -9 9.36 1.19 7 1 -9 3.62 1.01 7 1 -8 80.77 4.39 -7 -1 8 62.69 3.60 -7 -1 7 0.77 1.01 7 1 -7 0.18 0.89 -7 -1 6 -0.83 0.87 7 1 -6 0.20 0.14 7 1 -6 0.39 1.14 -7 -1 6 1.31 1.20 7 1 -5 0.22 0.15 -7 -1 5 37.39 3.09 -7 -1 4 0.33 0.28 7 1 -4 -0.11 0.00 7 1 -4 14.78 2.20 7 1 -4 15.34 2.12 -7 -1 4 14.81 2.30 -7 -1 3 0.60 0.29 7 1 -3 1.07 1.11 7 1 -3 2.76 1.27 -7 -1 3 0.77 1.37 7 1 -2 0.56 1.21 7 1 -2 0.37 0.57 -7 -1 2 0.54 1.39 7 1 -1 11.04 2.05 -7 -1 1 14.60 2.46 7 1 0 0.32 0.88 7 1 0 0.57 1.35 -7 -1 0 -0.45 0.88 -7 -1 0 1.92 1.31 7 1 0 0.13 0.12 -7 -1 0 0.28 1.62 7 1 1 112.67 7.09 -7 -1 -1 114.84 6.24 -7 -1 -1 120.50 7.26 7 1 1 118.16 7.02 -7 -1 -1 132.60 7.41 7 1 2 14.56 2.28 -7 -1 -2 16.46 2.18 -7 -1 -2 10.86 2.20 -7 -1 -2 17.18 2.62 7 1 3 65.85 4.83 7 1 3 64.88 5.01 -7 -1 -3 70.60 4.87 7 1 4 37.14 3.55 -7 -1 -4 31.19 3.12 7 1 5 71.36 4.95 7 1 6 1.07 1.21 -7 -1 -6 -0.11 0.31 7 1 7 39.40 3.19 7 1 8 41.37 2.92 -7 -2 8 0.72 0.85 7 2 -7 34.04 2.50 -7 -2 7 38.35 2.42 7 2 -6 -0.13 0.39 7 2 -5 77.41 4.15 -7 -2 5 97.28 4.27 7 2 -4 31.31 2.91 -7 -2 4 27.56 2.66 7 2 -3 2.67 1.36 7 2 -3 0.10 0.10 -7 -2 3 4.27 1.55 7 2 -2 42.19 3.64 -7 -2 2 43.48 3.64 7 2 -1 12.65 1.72 7 2 -1 11.55 2.04 -7 -2 1 10.49 2.16 7 2 0 9.79 1.69 7 2 0 10.86 2.01 -7 -2 0 13.44 2.36 7 2 1 0.14 0.82 7 2 1 1.42 1.18 -7 -2 -1 2.00 1.46 7 2 2 10.74 1.83 -7 -2 -2 7.43 1.90 -7 -2 -3 26.25 2.27 7 2 3 31.18 3.14 7 2 4 6.04 1.64 -7 -2 -4 5.91 1.53 7 2 5 46.58 3.67 -7 -2 -5 49.38 3.43 7 2 6 19.32 2.20 -7 -2 -6 20.36 1.71 7 2 7 0.41 0.76 -7 -3 5 24.98 1.99 -7 -3 3 112.17 5.94 7 3 -2 22.08 2.04 -7 -3 2 24.37 2.56 7 3 -1 56.37 3.78 -7 -3 1 72.82 4.54 7 3 0 152.36 7.41 -7 -3 0 154.05 7.90 -7 -3 -1 4.08 1.49 7 3 2 43.95 3.16 -7 -3 -2 45.58 3.51 7 3 3 2.75 0.88 -7 -3 -3 3.20 1.36 -7 -3 -4 80.53 4.54 7 3 5 5.11 0.97 -7 -3 -5 6.52 1.14 -7 -4 1 6.17 1.14 -7 -4 0 123.36 5.90 7 4 1 63.30 3.57 -7 -4 -1 69.90 3.87 7 4 2 0.41 0.59 -7 -4 -2 1.41 0.82 TITL ca150920_1_1 in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 6.017889 8.811280 18.099101 93.6699 91.3400 91.3820 ZERR 2.00 0.000080 0.000159 0.000245 0.0013 0.0011 0.0013 LATT 1 SFAC C H N O S UNIT 44.00 48.00 4.00 4.00 2.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 34927 _olex2_submission_original_sample_id ca150920_1_1 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.321 _oxdiff_exptl_absorpt_empirical_full_min 0.761