data_s5949l _audit_creation_date 2023-01-09 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H. (2015). Acta Cryst. A71, 59-75. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. ; _chemical_formula_moiety 'C17 H21 N O3' _chemical_formula_sum 'C17 H21 N O3' _chemical_formula_weight 287.361 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' _space_group_crystal_system 'orthorhombic' _space_group_IT_number 61 _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x+1/2,-y+1/2,-z 3 -x,y+1/2,-z+1/2 4 -x+1/2,-y,z+1/2 5 -x,-y,-z 6 -x-1/2,y-1/2,z 7 x,-y-1/2,z-1/2 8 x-1/2,y,-z-1/2 _symmetry_Int_Tables_number 61 _cell_length_a 8.4886(10) _cell_length_b 9.6125(11) _cell_length_c 37.350(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3047.6(6) _cell_formula_units_Z 8 _cell_measurement_reflns_used 2363 _cell_measurement_temperature 100.0(3) _cell_measurement_theta_max 25.0090 _cell_measurement_theta_min 2.1690 _exptl_absorpt_coefficient_mu 0.085 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.62774 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.253 _exptl_crystal_description block _exptl_crystal_F_000 1232.797 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _diffrn_reflns_av_R_equivalents 0.0865 _diffrn_reflns_av_unetI/netI 0.1024 _diffrn_reflns_Laue_measured_fraction_full 0.9996 _diffrn_reflns_Laue_measured_fraction_max 0.8126 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_limit_l_min -52 _diffrn_reflns_number 14039 _diffrn_reflns_point_group_measured_fraction_full 0.9996 _diffrn_reflns_point_group_measured_fraction_max 0.8126 _diffrn_reflns_theta_full 25.2417 _diffrn_reflns_theta_max 30.58 _diffrn_reflns_theta_min 2.18 _diffrn_ambient_temperature 100 _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.9996 _diffrn_measured_fraction_theta_max 0.8126 _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 -80.00 58.00 1.00 8.00 -- 7.40 60.00-150.00 138 2 \w -36.00 -11.00 1.00 8.00 -- 7.40 20.00 0.00 25 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC11 (RINC): quarter-chi single' _diffrn_measurement_method '\w scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 11 _reflns_limit_h_min 0 _reflns_limit_k_max 13 _reflns_limit_k_min 0 _reflns_limit_l_max 52 _reflns_limit_l_min 0 _reflns_number_gt 2241 _reflns_number_total 3803 _reflns_threshold_expression I>=2u(I) _computing_cell_refinement 'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _refine_diff_density_max 0.6323 _refine_diff_density_min -0.6477 _refine_diff_density_rms 0.1510 _refine_ls_d_res_high 0.6985 _refine_ls_d_res_low 9.3375 _refine_ls_goodness_of_fit_ref 0.9802 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 35 _refine_ls_number_parameters 191 _refine_ls_number_reflns 3803 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1334 _refine_ls_R_factor_gt 0.0694 _refine_ls_restrained_S_all 0.9802 _refine_ls_shift/su_max -0.0010 _refine_ls_shift/su_mean 0.0003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1571 _refine_ls_wR_factor_ref 0.1845 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Riding coordinates: N1(H1) 2.b Ternary CH refined with riding coordinates: C2(H2), C14(H14) 2.c Secondary CH2 refined with riding coordinates: C5(H5a,H5b), C13(H13a,H13b), C15(H15a,H15b), C16(H16a,H16b), C6(H6a,H6b) 2.d Aromatic/amide H refined with riding coordinates: C8(H8), C12(H12), C9(H9), C10(H10), C11(H11) 2.e Idealised Me refined as rotating group: C17(H17a,H17b,H17c) ; _atom_sites_solution_primary iterative 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_refinement_flags_posn O1 O -0.0526(2) 0.30212(18) 0.13651(4) 0.0252(4) Uani 1.000000 . O3 O 0.2849(2) 0.08036(17) 0.10227(4) 0.0295(5) Uani 1.000000 . O2 O -0.2180(2) 0.3997(2) 0.09703(5) 0.0405(5) Uani 1.000000 . N1 N 0.2197(2) 0.29306(19) 0.08054(5) 0.0167(4) Uani 1.000000 . H1 H 0.2461(2) 0.38153(19) 0.07965(5) 0.0201(5) Uiso 1.000000 R C4 C 0.3046(3) 0.2078(2) 0.10164(6) 0.0198(5) Uani 1.000000 . C8 C 0.5341(3) 0.2847(2) 0.21646(6) 0.0228(5) Uani 1.000000 . H8 H 0.5133(3) 0.1878(2) 0.21812(6) 0.0273(6) Uiso 1.000000 R C12 C 0.4960(3) 0.5047(2) 0.18747(6) 0.0212(5) Uani 1.000000 . H12 H 0.4484(3) 0.5596(2) 0.16929(6) 0.0254(6) Uiso 1.000000 R C3 C 0.0882(3) 0.2466(2) 0.05940(5) 0.0176(5) Uani 1.000000 . C7 C 0.4622(3) 0.3625(3) 0.18961(6) 0.0217(5) Uani 1.000000 . C9 C 0.6360(3) 0.3467(3) 0.24090(6) 0.0224(5) Uani 1.000000 . H9 H 0.6832(3) 0.2923(3) 0.25922(6) 0.0269(6) Uiso 1.000000 R C10 C 0.6685(3) 0.4871(3) 0.23857(6) 0.0227(5) Uani 1.000000 . H10 H 0.7382(3) 0.5295(3) 0.25521(6) 0.0273(7) Uiso 1.000000 R C5 C 0.4212(3) 0.2793(2) 0.12604(6) 0.0228(5) Uani 1.000000 . H5a H 0.5191(3) 0.2235(2) 0.12750(6) 0.0273(7) Uiso 1.000000 R H5b H 0.4483(3) 0.3718(2) 0.11618(6) 0.0273(7) Uiso 1.000000 R C11 C 0.5987(3) 0.5661(2) 0.21178(6) 0.0227(5) Uani 1.000000 . H11 H 0.6213(3) 0.6627(2) 0.21006(6) 0.0273(7) Uiso 1.000000 R C1 C -0.1235(3) 0.3104(3) 0.10416(6) 0.0249(6) Uani 1.000000 . C13 C 0.0236(3) 0.3417(2) 0.02959(5) 0.0212(5) Uani 1.000000 . H13a H -0.0534(3) 0.4125(2) 0.03767(5) 0.0254(6) Uiso 1.000000 R H13b H 0.1044(3) 0.3819(2) 0.01352(5) 0.0254(6) Uiso 1.000000 R C2 C -0.0635(3) 0.1995(3) 0.07947(6) 0.0226(5) Uani 1.000000 . H2 H -0.0436(3) 0.1115(3) 0.09298(6) 0.0271(6) Uiso 1.000000 R C15 C 0.1009(3) 0.1316(3) 0.03045(6) 0.0262(6) Uani 1.000000 . H15a H 0.1936(3) 0.1395(3) 0.01447(6) 0.0314(7) Uiso 1.000000 R H15b H 0.0862(3) 0.0355(3) 0.03938(6) 0.0314(7) Uiso 1.000000 R C14 C -0.0499(3) 0.2025(3) 0.01648(6) 0.0275(6) Uani 1.000000 . H14 H -0.0810(3) 0.1916(3) -0.00919(6) 0.0330(7) Uiso 1.000000 R C16 C -0.1684(3) 0.1704(3) 0.04601(6) 0.0309(6) Uani 1.000000 . H16a H -0.2043(3) 0.0725(3) 0.04516(6) 0.0371(8) Uiso 1.000000 R H16b H -0.2607(3) 0.2332(3) 0.04503(6) 0.0371(8) Uiso 1.000000 R C17 C -0.0919(3) 0.4099(3) 0.16163(6) 0.0334(7) Uani 1.000000 . H17a H -0.0340(17) 0.3948(11) 0.18399(19) 0.0501(10) Uiso 1.000000 GR H17b H -0.063(2) 0.5006(3) 0.1516(2) 0.0501(10) Uiso 1.000000 GR H17c H -0.2053(5) 0.4078(12) 0.1665(4) 0.0501(10) Uiso 1.000000 GR C6 C 0.3510(3) 0.2958(3) 0.16306(6) 0.0301(6) Uani 1.000000 . H6a H 0.3199(3) 0.2031(3) 0.17215(6) 0.0361(7) Uiso 1.000000 R H6b H 0.2545(3) 0.3533(3) 0.16130(6) 0.0361(7) Uiso 1.000000 R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0206(9) 0.0304(9) 0.0244(8) 0.0029(8) 0.0009(7) 0.0018(7) O3 0.0328(11) 0.0159(9) 0.0396(10) -0.0006(8) -0.0140(8) 0.0003(7) O2 0.0321(12) 0.0555(13) 0.0338(10) 0.0240(10) 0.0068(8) 0.0132(9) N1 0.0134(10) 0.0135(9) 0.0233(9) -0.0027(8) -0.0010(7) 0.0013(8) C4 0.0185(12) 0.0186(12) 0.0224(11) 0.0000(10) 0.0002(9) 0.0005(9) C8 0.0219(13) 0.0208(12) 0.0257(12) -0.0049(10) 0.0039(10) -0.0007(10) C12 0.0154(12) 0.0279(13) 0.0201(10) 0.0012(10) -0.0017(9) 0.0004(9) C3 0.0152(12) 0.0197(11) 0.0179(10) -0.0012(10) -0.0018(9) 0.0002(9) C7 0.0135(12) 0.0303(13) 0.0213(10) -0.0037(10) 0.0047(9) -0.0029(10) C9 0.0196(13) 0.0269(13) 0.0208(11) 0.0035(11) -0.0007(9) 0.0006(10) C10 0.0200(13) 0.0261(13) 0.0221(11) -0.0010(10) -0.0012(9) -0.0076(10) C5 0.0221(14) 0.0176(12) 0.0286(12) -0.0023(10) -0.0027(10) 0.0022(10) C11 0.0224(14) 0.0178(12) 0.0279(12) 0.0000(10) 0.0041(10) -0.0043(10) C1 0.0157(13) 0.0356(14) 0.0234(12) 0.0001(11) 0.0052(10) 0.0109(11) C13 0.0194(13) 0.0251(13) 0.0190(11) 0.0011(10) 0.0011(9) 0.0033(9) C2 0.0161(13) 0.0269(12) 0.0246(11) -0.0042(10) -0.0026(9) 0.0041(10) C15 0.0301(15) 0.0222(12) 0.0263(12) -0.0009(11) -0.0059(10) -0.0036(10) C14 0.0288(14) 0.0328(14) 0.0209(11) -0.0013(12) -0.0065(10) -0.0006(10) C16 0.0258(15) 0.0363(16) 0.0308(13) -0.0105(12) -0.0089(11) 0.0090(11) C17 0.0359(17) 0.0355(15) 0.0289(13) 0.0061(13) 0.0105(12) 0.0008(11) C6 0.0256(15) 0.0384(15) 0.0262(12) -0.0145(13) -0.0018(11) -0.0036(11) 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 O1 C1 1.352(3) . ? O1 C17 1.437(3) . ? O3 C4 1.237(3) . ? O2 C1 1.205(3) . ? N1 H1 0.8799 . ? N1 C4 1.346(3) . ? N1 C3 1.438(3) . ? C4 C5 1.511(3) . ? C8 H8 0.9500 . ? C8 C7 1.392(3) . ? C8 C9 1.392(3) . ? C12 H12 0.9500 . ? C12 C7 1.399(3) . ? C12 C11 1.390(3) . ? C3 C13 1.542(3) . ? C3 C2 1.557(3) . ? C3 C15 1.550(3) . ? C7 C6 1.512(3) . ? C9 H9 0.9500 . ? C9 C10 1.380(3) . ? C10 H10 0.9500 . ? C10 C11 1.389(3) . ? C5 H5a 0.9900 . ? C5 H5b 0.9900 . ? C5 C6 1.514(3) . ? C11 H11 0.9500 . ? C1 C2 1.498(3) . ? C13 H13a 0.9900 . ? C13 H13b 0.9900 . ? C13 C14 1.555(3) . ? C2 H2 1.0000 . ? C2 C16 1.560(3) . ? C15 H15a 0.9900 . ? C15 H15b 0.9900 . ? C15 C14 1.541(4) . ? C14 H14 1.0000 . ? C14 C16 1.525(4) . ? C16 H16a 0.9900 . ? C16 H16b 0.9900 . ? C17 H17a 0.9800 . ? C17 H17b 0.9800 . ? C17 H17c 0.9800 . ? C6 H6a 0.9900 . ? C6 H6b 0.9900 . ? 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 C17 O1 C1 115.98(19) . . ? C4 N1 H1 118.3 . . ? C3 N1 H1 118.46(12) . . ? C3 N1 C4 123.21(19) . . ? N1 C4 O3 122.8(2) . . ? C5 C4 O3 121.9(2) . . ? C5 C4 N1 115.3(2) . . ? C7 C8 H8 119.50(14) . . ? C9 C8 H8 119.50(14) . . ? C9 C8 C7 121.0(2) . . ? C7 C12 H12 119.81(13) . . ? C11 C12 H12 119.81(14) . . ? C11 C12 C7 120.4(2) . . ? C13 C3 N1 119.24(19) . . ? C2 C3 N1 117.88(17) . . ? C2 C3 C13 103.02(18) . . ? C15 C3 N1 123.4(2) . . ? C15 C3 C13 86.80(16) . . ? C15 C3 C2 100.74(19) . . ? C12 C7 C8 118.5(2) . . ? C6 C7 C8 121.2(2) . . ? C6 C7 C12 120.3(2) . . ? H9 C9 C8 119.95(14) . . ? C10 C9 C8 120.1(2) . . ? C10 C9 H9 119.95(13) . . ? H10 C10 C9 120.17(13) . . ? C11 C10 C9 119.7(2) . . ? C11 C10 H10 120.17(14) . . ? H5a C5 C4 109.68(13) . . ? H5b C5 C4 109.68(12) . . ? H5b C5 H5a 108.2 . . ? C6 C5 C4 109.92(19) . . ? C6 C5 H5a 109.68(14) . . ? C6 C5 H5b 109.68(14) . . ? C10 C11 C12 120.4(2) . . ? H11 C11 C12 119.80(14) . . ? H11 C11 C10 119.80(14) . . ? O2 C1 O1 122.4(2) . . ? C2 C1 O1 110.9(2) . . ? C2 C1 O2 126.6(2) . . ? H13a C13 C3 114.97(12) . . ? H13b C13 C3 114.97(12) . . ? H13b C13 H13a 112.0 . . ? C14 C13 C3 81.93(17) . . ? C14 C13 H13a 114.97(13) . . ? C14 C13 H13b 114.97(12) . . ? C1 C2 C3 111.78(19) . . ? H2 C2 C3 110.41(12) . . ? H2 C2 C1 110.41(12) . . ? C16 C2 C3 97.97(17) . . ? C16 C2 C1 115.3(2) . . ? C16 C2 H2 110.41(13) . . ? H15a C15 C3 114.94(13) . . ? H15b C15 C3 114.94(12) . . ? H15b C15 H15a 112.0 . . ? C14 C15 C3 82.14(18) . . ? C14 C15 H15a 114.94(13) . . ? C14 C15 H15b 114.94(13) . . ? C15 C14 C13 86.61(17) . . ? H14 C14 C13 119.87(12) . . ? H14 C14 C15 119.87(12) . . ? C16 C14 C13 102.18(19) . . ? C16 C14 C15 102.33(19) . . ? C16 C14 H14 119.87(12) . . ? C14 C16 C2 99.59(19) . . ? H16a C16 C2 111.85(13) . . ? H16a C16 C14 111.85(14) . . ? H16b C16 C2 111.85(14) . . ? H16b C16 C14 111.85(14) . . ? H16b C16 H16a 109.6 . . ? H17a C17 O1 109.5 . . ? H17b C17 O1 109.5 . . ? H17b C17 H17a 109.5 . . ? H17c C17 O1 109.5 . . ? H17c C17 H17a 109.5 . . ? H17c C17 H17b 109.5 . . ? C5 C6 C7 113.4(2) . . ? H6a C6 C7 108.88(14) . . ? H6a C6 C5 108.88(14) . . ? H6b C6 C7 108.88(15) . . ? H6b C6 C5 108.88(14) . . ? H6b C6 H6a 107.7 . . ? 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 O1 C1 C2 C3 -86.5(2) . . . . ? O1 C1 C2 C16 162.81(19) . . . . ? O3 C4 N1 C3 6.3(3) . . . . ? O3 C4 C5 C6 -79.4(3) . . . . ? O2 C1 C2 C3 91.2(3) . . . . ? O2 C1 C2 C16 -19.5(3) . . . . ? N1 C4 C5 C6 97.8(2) . . . . ? N1 C3 C13 C14 161.6(2) . . . . ? N1 C3 C2 C1 55.2(2) . . . . ? N1 C3 C2 C16 176.5(2) . . . . ? N1 C3 C15 C14 -158.3(3) . . . . ? C4 C5 C6 C7 178.1(2) . . . . ? C8 C7 C12 C11 -0.2(3) . . . . ? C8 C7 C6 C5 -106.5(2) . . . . ? C8 C9 C10 C11 0.2(3) . . . . ? C12 C7 C6 C5 73.1(2) . . . . ? C12 C11 C10 C9 0.3(3) . . . . ? C3 C13 C14 C15 -34.88(18) . . . . ? C3 C13 C14 C16 67.01(18) . . . . ? C3 C2 C16 C14 1.94(19) . . . . ? C3 C15 C14 C13 34.66(18) . . . . ? C3 C15 C14 C16 -67.07(18) . . . . ? C1 C2 C16 C14 120.7(2) . . . . ? C13 C14 C16 C2 -45.90(19) . . . . ? C2 C16 C14 C15 43.3(2) . . . . ? loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 4 1174.47 72.96 0 0 -4 1135.83 72.95 0 0 -4 1248.42 73.05 0 0 4 1219.38 73.07 0 0 5 -0.67 1.38 0 0 -5 -0.71 1.74 0 0 5 0.35 1.28 0 0 6 2062.36 135.51 0 0 -6 2294.02 135.63 0 0 6 2324.1 135.68 0 0 7 -1.36 2.06 0 0 -7 -0.49 2.74 0 0 7 2.32 2.23 0 0 8 26.59 3.33 0 0 -8 32.52 3.35 0 0 8 35.55 3.42 0 0 9 -1.39 2.53 0 0 -9 0.47 3.02 0 0 9 0.71 2.91 0 0 10 726.73 45.01 0 0 -10 751.28 44.91 0 0 10 691.29 44.72 0 0 11 -2.02 2.98 0 0 11 0.22 3.06 0 0 -11 2.63 3.07 0 0 -12 132.11 9.82 0 0 12 155.01 9.98 0 0 12 145.5 9.78 0 0 -12 130.76 9.56 0 0 13 0.56 3.15 0 0 -13 4.64 3.56 0 0 13 -5.12 3.66 0 0 -13 -3.19 2.93 0 0 -14 2294.75 145.71 0 0 14 2496.56 146 0 0 14 2359.7 145.56 0 0 -14 2332.45 145.55 0 0 15 2.17 3.55 0 0 15 2.81 4.23 0 0 -15 -3.3 3.97 0 0 -15 -0.22 3.46 0 0 16 1751.21 105.05 0 0 -16 1694.19 104.77 0 0 16 1637.01 104.58 0 0 -16 1698.19 104.63 0 0 17 3.22 4.26 0 0 17 -1.78 4.48 0 0 -17 4.28 4.13 0 0 -17 -1.25 3.86 0 0 18 284.33 18.37 0 0 -18 249.42 17.77 0 0 18 257.68 17.48 0 0 -18 255.53 17.48 0 0 -19 4.12 3.86 0 0 19 -4.4 4.57 0 0 -19 1.12 4.34 0 0 19 1.39 4.25 0 0 -20 76.04 7.34 0 0 -20 80.7 7.03 0 0 20 52.72 6.75 0 0 -21 -4.18 4.23 0 0 -21 1.26 4.43 0 0 21 -3.11 4.52 0 0 -22 5.1 4.68 0 0 -22 0.66 3.78 0 0 22 7.88 4.7 0 0 -23 0.38 4.68 0 0 -23 -0.7 4.1 0 0 23 3.46 4.58 0 0 -24 39.25 5.79 0 0 -24 34.44 5.71 0 0 24 36.31 5.53 0 0 25 -1.53 4.63 0 0 -25 -0.39 4.84 0 0 -26 366.75 25.46 0 0 26 394.23 25.53 0 0 27 1.26 5.48 0 0 -27 4.77 5.05 0 0 28 7.02 5.73 0 0 -28 3.61 5.32 0 0 29 -0.46 5.8 0 0 -29 -5.19 5.99 0 0 -30 167.97 13.74 0 0 30 165.68 13.33 0 0 31 4.47 6.44 0 0 -31 9.12 6.58 0 0 32 41.81 7.96 0 0 -32 46.5 8.08 0 0 33 -0.54 7.28 0 0 -33 -15.13 7.16 0 0 -34 674.87 45.03 0 0 34 708.84 45.22 0 0 35 25.96 8.42 0 0 -35 -0.58 7.23 0 0 36 8.37 7.69 0 0 -36 6.57 8.05 0 0 37 10.49 7.96 0 0 -37 0.62 8.1 0 0 -38 1032.25 68.46 0 0 38 1101.29 68.53 0 0 39 21.85 9.18 0 0 -39 17.79 9.2 0 0 40 160.82 15.42 0 0 -40 162.26 15.31 0 0 41 11.3 9.69 0 0 -41 20.14 9.49 0 0 -42 100.89 12.63 0 0 -43 16.2 9.49 0 0 -44 551.07 37.95 0 0 -45 0.77 10.05 0 0 -46 63.23 11.6 0 0 -47 0.81 10.21 0 0 -48 43.01 11.8 0 0 -49 0.84 10.84 0 0 -50 123.76 15.54 0 1 0 1.59 1.29 0 -1 1 -0.09 1.64 0 1 -1 -0.65 1.4 0 -1 2 1.13 1.75 0 1 -2 3.04 1.47 0 1 -3 -1 1.56 0 -1 3 0.22 2.2 0 1 -4 -1.6 1.97 0 -1 4 -0.25 2.32 0 -1 5 1.62 2.79 0 1 -5 4.03 2.25 0 1 5 0.34 1.57 0 -1 6 2.51 2.94 0 1 6 3.29 2.19 0 1 -6 3.5 2.69 0 1 6 0.8 1.82 0 1 -7 -0.13 2.33 0 1 7 -0.28 2.2 0 1 7 -0.32 1.92 0 1 -7 -1.43 2.48 0 -1 7 0.64 3.06 0 -1 8 0.17 3.24 0 1 -8 -2.18 2.79 0 1 8 2.7 2.31 0 1 8 0.89 2.07 0 1 -9 -1.76 2.84 0 1 9 0.18 2.6 0 1 9 1.6 2.08 0 -1 9 -2.06 3.49 0 -1 -9 2.72 2.18 0 1 -10 -0.17 2.73 0 1 10 -1.8 2.45 0 1 10 -2.41 2.29 0 -1 10 2.01 3.28 0 -1 -10 0.37 2.32 0 1 11 -1.32 2.99 0 1 -11 -0.57 3.08 0 -1 -11 -0.41 2.35 0 1 11 0.74 2.22 0 -1 11 -4.29 3.58 0 1 -12 1.83 3.44 0 -1 -12 -2.88 2.52 0 1 12 3.65 2.47 0 -1 12 1.83 3.56 0 1 -13 0.88 3.46 0 1 13 -0.53 3.52 0 -1 -13 2.15 2.71 0 1 13 0.29 2.55 0 -1 13 -4.87 3.77 0 1 14 6.02 3.91 0 1 -14 0.23 3.63 0 -1 -14 0.9 2.91 0 1 14 -4.32 2.97 0 -1 14 4.64 4.02 0 1 15 -3.72 4.02 0 1 -15 1.5 3.93 0 -1 -15 4.11 3.31 0 1 -15 2.66 3.8 0 1 15 0.17 3.14 0 -1 15 6.82 4.49 0 1 -16 -0.27 4.41 0 1 16 -4.62 4.77 0 -1 -16 -0.84 3.72 0 1 16 -1.51 3.53 0 1 -16 -3.36 4.04 0 -1 16 -1.15 4.45 0 1 17 0.35 4.73 0 1 -17 -5.03 4.68 0 -1 -17 -2.27 3.89 0 1 17 -4.47 3.67 0 1 -17 -0.59 4.36 0 -1 17 -4.26 4.65 0 1 18 7.58 4.79 0 1 -18 4.44 4.69 0 -1 -18 -8.27 4.22 0 1 18 0.65 3.55 0 1 -18 -2.17 4.53 0 -1 18 -0.96 4.87 0 1 19 -3.64 4.4 0 1 -19 1.55 4.57 0 -1 -19 0.78 4.08 0 1 19 -3.04 3.87 0 1 -19 2.28 4.62 0 -1 19 5.03 5.03 0 1 20 3.44 4.95 0 1 -20 2.6 3.95 0 -1 -20 -2.21 4.16 0 1 20 3.75 3.88 0 1 -20 1.7 4.32 0 -1 20 2.81 4.88 0 1 -21 -0.68 3.82 0 1 21 2.29 5.19 0 -1 -21 -1.17 4.2 0 1 -21 1.07 4.42 0 1 21 -1.34 4.15 0 -1 21 -1.11 5.18 0 1 22 8.64 5.45 0 1 -22 5.34 4.89 0 -1 -22 -1.86 4.11 0 1 -22 1.88 4.24 0 1 22 1.99 4.08 0 -1 22 -8.85 5.05 0 1 -23 1.49 4.85 0 1 23 4.51 4.31 0 -1 -23 0.98 4.2 0 1 -23 1.97 4.42 0 1 23 3.33 4.03 0 -1 23 -4.03 4.98 0 1 -24 -3.1 4.57 0 1 24 -1.57 5.14 0 -1 -24 -1.04 4.45 0 1 24 -1.28 4.32 0 1 -24 2.88 4.44 0 -1 24 7.98 5.12 0 1 25 -11.46 6.26 0 1 -25 -0.4 4.59 0 -1 -25 -1.09 4.7 0 1 -25 -0.43 4.85 0 1 25 -1.01 4.5 0 -1 25 1.75 5.35 0 1 -26 5.01 5.43 0 -1 -26 3.43 4.63 0 1 -26 4.01 5.4 0 1 26 -3.87 4.54 0 -1 26 -2.28 5.34 0 1 -27 1.74 5.4 0 1 -27 3.7 5.63 0 -1 -27 3.19 5.15 0 1 27 -2.58 4.81 0 -1 27 7.11 6.19 0 1 -28 4.96 4.85 0 -1 -28 4.59 5.47 0 1 -28 5.75 5.85 0 1 28 -1.55 5.23 0 -1 28 15.24 6.17 0 1 -29 2.8 6.09 0 1 29 4.07 5.67 0 -1 29 3.57 6.54 0 -1 -29 3.05 5.83 0 1 -29 3.97 6.4 0 1 30 0.43 5.84 0 -1 30 -3.18 6.86 0 -1 -30 -5.02 5.89 0 1 -30 7.73 6.58 0 1 31 -6.24 6.27 0 -1 31 -11.53 6.72 0 -1 -31 -1.42 6.4 0 1 -31 1.6 6.97 0 1 32 5.11 6.42 0 -1 32 -7.97 7.48 0 -1 -32 3.97 6.7 0 1 -32 -2.22 6.97 0 -1 33 -5.32 7.24 0 1 33 1.94 6.54 0 -1 -33 0.51 6.61 0 1 -33 -2.89 7.37 0 1 34 4.04 6.7 0 -1 34 -5.49 7.67 0 -1 -34 -5.35 7.32 0 1 -34 -4.81 7.68 0 1 35 1.57 6.72 0 -1 35 -1.9 8.52 0 -1 -35 -1.11 7.44 0 1 -35 2.5 7.95 0 -1 36 2.62 8.18 0 1 36 4.35 7.18 0 -1 -36 -4.03 7.35 0 1 -36 4.54 8.2 0 -1 37 2.03 8.4 0 1 37 0.56 7.39 0 -1 -37 3.59 7.88 0 1 -37 -4.69 8.36 0 1 38 9.35 8.19 0 -1 38 -5.59 9.21 0 -1 -38 11.75 8.46 0 1 -38 6.91 8.81 0 1 39 -3.02 7.99 0 -1 39 -0.72 9.2 0 -1 -39 -5.76 8.69 0 1 -39 8.45 8.93 0 -1 40 1.49 9.23 0 1 40 -4.37 8.59 0 -1 -40 1.97 8.52 0 1 -40 0.72 8.85 0 -1 41 6.14 9.39 0 -1 -41 6.78 8.91 0 1 -41 0.73 9.19 0 -1 -42 2.1 9.29 0 1 -42 -6.77 9.58 0 -1 -43 -10.1 10.16 0 1 -43 3.86 9.89 0 -1 -44 4.45 10.33 0 1 -44 0.79 9.99 0 -1 -45 9.06 10.2 0 1 -45 4.06 10.22 0 -1 -46 6.9 10.58 0 1 -46 8.29 10.87 0 -1 -47 0.78 10.2 0 1 -47 -15.18 11.32 0 -1 -48 1.58 10.65 0 1 -48 16.31 11.26 0 1 -49 15.79 11.85 0 1 -50 10.73 12.11 0 1 -51 -20.01 12.5 0 2 0 9999 613.26 0 2 -1 3212.06 197.53 0 2 -2 3810.1 234.27 0 -2 2 3812.77 234.29 0 -2 3 173.39 11.67 0 2 -3 161.89 11.32 0 2 -4 1001.56 61.14 0 -2 4 964.18 61.18 0 2 -5 2024.46 121.1 0 -2 5 1897.75 121.12 0 2 6 249.93 17.3 0 2 -6 278.61 17.65 0 -2 6 283.4 17.8 0 2 7 206.4 14.02 0 2 -7 230.88 14.57 0 -2 7 215.26 14.74 0 -2 -8 81 6.51 0 2 8 75.5 5.93 0 2 -8 91.45 6.79 0 -2 8 80.2 7.04 0 2 -9 56.48 5.25 0 -2 9 46.72 5.66 0 2 9 62.8 4.74 0 -2 -9 48.56 4.93 0 2 9 45.64 4.24 0 2 10 137.34 9.63 0 -2 -10 132.91 9.91 0 2 10 160.61 10.12 0 -2 10 141.66 10.68 0 2 -10 153.94 10.43 0 2 11 944.98 58.55 0 2 -11 960.23 58.87 0 -2 -11 929.04 58.77 0 2 11 951.85 58.97 0 -2 11 948.78 59.3 0 2 12 117.48 8.21 0 2 12 123.04 8.94 0 2 -12 114.45 8.67 0 -2 -12 116.4 8.63 0 -2 12 131.35 9.55 0 2 13 350.64 22.95 0 2 13 372.02 23.49 0 -2 -13 372.69 23.28 0 2 -13 367.15 23.43 0 -2 13 353.34 23.85 0 2 14 1192.39 74.99 0 2 -14 1246.97 75.4 0 2 14 1216.43 75.56 0 -2 -14 1195.67 75.22 0 -2 14 1227.96 75.76 0 2 -15 13.1 4.53 0 2 15 9.35 4.26 0 2 15 8.9 3.3 0 -2 15 16.62 5.35 0 -2 -15 7.41 4.08 0 2 -16 -4.07 3.97 0 2 16 0.67 3.76 0 2 16 4.17 3.27 0 -2 16 9.52 5.5 0 -2 -16 2.52 4.15 0 2 -17 315.24 20.74 0 2 17 299.08 20.96 0 -2 17 317.8 21.45 0 -2 -17 323.07 20.67 0 2 17 311.83 20.32 0 -2 18 13 5.67 0 2 -18 11.91 4.9 0 2 18 10.3 3.65 0 -2 -18 8.03 4.21 0 2 18 14.35 4.49 0 2 -18 16.83 4.64 0 -2 19 38.57 6.4 0 2 19 45.03 5.59 0 2 -19 45.37 5.75 0 2 19 40.81 4.75 0 2 -19 35.54 5.88 0 -2 -19 39.13 5.32 0 2 20 497.69 32.59 0 2 -20 478.68 32.23 0 -2 20 510.29 32.8 0 -2 -20 527.96 32.11 0 2 20 487.17 31.73 0 2 -20 504.3 32.65 0 2 21 60.16 6.59 0 2 -21 56.07 6.36 0 -2 21 51.62 7.09 0 2 -21 68.14 7 0 2 21 46.42 5.31 0 -2 -21 50.66 6.1 0 2 22 -0.96 4.3 0 2 -22 -2.5 4.44 0 -2 22 2.23 5.41 0 2 22 -1.25 3.64 0 2 -22 0.86 4.76 0 -2 -22 0.63 4.13 0 2 23 6.55 5.44 0 2 -23 3.34 4.22 0 -2 23 4.16 5.47 0 2 23 -1.32 3.81 0 2 -23 -2.67 4.89 0 -2 -23 -5.97 4.69 0 2 -24 95.93 9.23 0 2 24 97.8 9.88 0 2 -24 95.18 8.58 0 -2 24 105.85 9.91 0 -2 -24 108.33 8.98 0 2 24 106.92 8.4 0 -2 25 13.93 6.29 0 2 -25 13.63 4.74 0 2 25 7.19 5.84 0 2 25 4.46 4.3 0 2 -25 9.06 5.44 0 -2 -25 13.23 5.1 0 2 26 177.06 14.73 0 2 -26 171.98 13.95 0 -2 26 180.22 14.77 0 2 26 194.84 13.52 0 -2 -26 192.93 14.11 0 2 -26 206.88 14.55 0 -2 27 23.41 7.23 0 2 -27 28.08 6.47 0 2 27 40.13 5.61 0 -2 -27 39.84 6.55 0 2 -27 17.33 6.22 0 2 27 38.62 6.54 0 -2 28 24.86 7.14 0 2 -28 23.77 6.39 0 2 28 23.17 6.93 0 2 -28 7.41 6.24 0 2 28 16.13 5.34 0 -2 -28 17.24 6.3 0 2 29 247.18 19.28 0 2 -29 210.27 17.72 0 2 29 288.15 17.78 0 -2 29 251.43 18.85 0 -2 -29 250.21 18.1 0 2 -29 260.33 18.67 0 -2 30 9.45 7.5 0 2 -30 7.65 5.64 0 2 -30 3.99 6.44 0 2 30 13.02 5.69 0 -2 -30 9.16 6.31 0 -2 31 10.36 7.91 0 2 -31 13.36 6.65 0 2 -31 12.37 7.37 0 2 31 6.39 5.72 0 -2 -31 16.18 6.79 0 -2 32 40.36 9.13 0 2 -32 54.73 8.39 0 2 -32 49.01 8.83 0 2 32 70.61 7.85 0 -2 -32 46.91 8.21 0 2 -33 79.57 11.26 0 -2 33 120.91 12.09 0 2 33 110.33 10.13 0 -2 -33 113.06 10.98 0 2 34 145.61 11.44 0 -2 34 112.99 12.53 0 -2 -34 128.39 11.97 0 2 -34 91.4 11.99 0 -2 35 18.7 8.8 0 2 35 29.39 7.48 0 -2 -35 40.53 8.24 0 2 -35 19.69 8.47 0 -2 36 184.73 16.02 0 2 36 166.89 14.18 0 -2 -36 181.2 14.97 0 2 -36 161.41 15.51 0 -2 37 29.46 9.84 0 2 37 17.91 7.56 0 -2 -37 28.54 8.43 0 2 -37 29.21 9.15 0 2 38 16.4 7.82 0 -2 38 27.4 10.37 0 -2 -38 24.02 8.89 0 2 -38 4.31 9.2 0 2 39 123.34 12.19 0 -2 -39 143.49 13.1 0 2 -39 97.77 13.12 0 -2 -40 21.53 8.94 0 2 -40 19.88 9.83 0 -2 -41 44.23 9.97 0 2 -41 45.78 11.29 0 -2 -42 116.69 12.75 0 2 -42 89.48 13.35 0 -2 -43 34.86 10.28 0 2 -43 45.89 11.39 0 -2 -44 81.47 12.44 0 2 -44 97.53 13.22 0 -2 -45 4.27 10.08 0 2 -45 15.56 10.31 0 -2 -46 4.36 10.17 0 2 -46 -4.38 10.73 0 -2 -47 5.92 10.3 0 2 -47 2.67 10.66 0 2 -48 16.3 11.26 0 2 -49 19.34 11.6 0 2 -50 71.66 14.09 0 2 -51 16.28 12.84 0 2 -52 0.97 12.89 0 3 0 -0.51 3.02 0 3 1 0.49 3.01 0 3 -1 0.26 3.38 0 3 -2 2.14 3.36 0 3 -3 3.58 3.81 0 3 -4 3.98 3.56 0 -3 5 0.3 4.61 0 3 -5 3.81 3.64 0 -3 6 -1.25 4.6 0 3 -6 2.43 4.04 0 3 7 6.29 4.19 0 3 -7 2.2 3.89 0 -3 7 3.85 4.83 0 3 8 3.32 4.12 0 -3 8 -4.97 4.87 0 3 -8 -6.2 4 0 3 9 0.64 3.67 0 3 -9 1.35 4.25 0 -3 9 0.34 4.85 0 3 10 -0.2 3.29 0 3 -10 -2.43 4.64 0 -3 10 0.35 4.96 0 3 11 3.94 3.5 0 -3 11 2.91 5.29 0 3 -11 -5.02 4.91 0 3 11 -0.2 3.38 0 3 12 10.82 3.96 0 -3 12 4.88 5.78 0 3 -12 -4.07 4.86 0 3 12 2.97 3.34 0 3 13 -1.98 4.08 0 -3 13 5.44 5.81 0 3 -13 0.38 4.7 0 3 13 2.58 3.32 0 -3 14 -0.4 5.51 0 -3 -14 -1.14 4.78 0 3 14 -1.31 3.43 0 3 14 1.2 3.73 0 3 -14 -2.3 3.92 0 -3 15 -2.49 5.74 0 3 -15 -2.16 4.23 0 3 15 -0.64 4.03 0 -3 -15 -9.99 4.92 0 3 15 -0.37 3.37 0 3 16 5.48 4.64 0 3 -16 -0.85 3.94 0 3 16 2.47 3.6 0 -3 -16 0.6 4.58 0 -3 16 1.28 5.83 0 3 17 -0.36 3.97 0 3 -17 2.09 4.21 0 3 17 1.18 3.33 0 -3 -17 2.14 4.69 0 -3 17 2.2 5.33 0 3 -18 2.48 3.88 0 3 18 6.55 4.07 0 3 18 0.63 3.37 0 -3 -18 3.12 4.56 0 -3 18 5.46 5.62 0 3 -19 -2.27 4.07 0 3 19 0.41 4.02 0 3 19 0.43 3.42 0 -3 -19 -0.32 4.39 0 -3 19 8.93 5.67 0 3 20 -1.72 4.6 0 3 -20 2.7 4.36 0 3 20 2.86 3.49 0 -3 -20 7.57 4.64 0 -3 20 3.88 5.92 0 -3 21 5 5.94 0 3 -21 2.11 4.49 0 3 21 5.44 4.91 0 3 21 5.52 3.59 0 -3 -21 1.01 4.73 0 3 -21 1.45 5.15 0 -3 22 -1.55 6 0 3 -22 -4.76 4.72 0 3 22 0.48 4.9 0 3 22 2.42 3.66 0 -3 -22 -1.05 4.59 0 3 -22 7.96 5.39 0 -3 23 5.85 6.11 0 -3 -23 1.09 4.92 0 3 -23 4.1 5.61 0 3 23 4.01 3.85 0 3 -23 3.02 4.97 0 3 23 -3.02 5.27 0 -3 24 2.19 6.32 0 -3 -24 5.68 5.39 0 3 24 -5.75 4.03 0 3 -24 14.21 5.88 0 3 -24 3.12 5.03 0 3 24 -4.77 5.32 0 -3 25 -11.85 6.89 0 -3 -25 7.08 5.52 0 3 -25 -0.54 5.94 0 3 25 -5.49 4.19 0 3 25 5.01 4.93 0 3 -25 5.3 5.53 0 -3 26 -0.58 6.86 0 -3 -26 12.66 5.58 0 3 -26 2.78 6.06 0 3 26 -0.58 4.11 0 3 -26 -3.36 5.45 0 3 26 -2.92 5 0 -3 27 -5.98 7.26 0 -3 -27 0.42 5.96 0 3 27 -5.13 4.71 0 3 -27 -8.01 6.48 0 3 -27 4.35 5.69 0 3 27 5.51 6.45 0 -3 28 -5.57 7.15 0 -3 -28 3.98 6.21 0 3 28 1.9 4.73 0 3 -28 5.29 6.59 0 3 28 1.28 7.03 0 3 -28 -2.25 5.7 0 -3 29 -8.91 7.85 0 -3 -29 -0.91 6.58 0 3 29 -2.33 4.99 0 3 -29 -2.41 7.04 0 3 -29 -1.4 5.52 0 3 29 -9.29 7.5 0 -3 30 -0.65 8.09 0 -3 -30 -2.37 6.68 0 3 30 1.05 5.13 0 3 -30 0.62 7.32 0 3 -30 -4.82 5.51 0 3 30 2.05 7.51 0 -3 31 -0.68 8.03 0 -3 -31 -6.88 7.02 0 3 31 10.59 5.62 0 3 -31 8.29 7.19 0 3 -31 -0.99 6.11 0 3 31 -2.12 6.61 0 -3 32 -9.73 8.48 0 -3 -32 3.05 7.21 0 3 32 3.43 5.64 0 3 -32 4.6 7.25 0 3 -32 3.58 6.8 0 3 32 5.11 7.15 0 -3 33 2.85 8.73 0 -3 -33 2.1 7.37 0 3 33 -5.53 5.94 0 3 -33 8.12 7.83 0 3 -33 4.23 7.08 0 -3 34 -2.21 9.03 0 3 34 7.36 5.99 0 3 -34 2.09 7.92 0 -3 -34 1.08 7.56 0 -3 35 6.05 9.06 0 -3 -35 10 7.79 0 3 35 16.13 6.41 0 3 -35 -4.3 8.44 0 -3 -36 1.71 7.91 0 3 36 -8.83 6.75 0 3 -36 17.69 8.82 0 -3 -37 -5.84 8.11 0 3 37 -10.53 6.83 0 3 -37 9.76 8.86 0 -3 -38 -1.2 8.58 0 3 -38 13.06 9.02 0 -3 -39 0.61 8.66 0 3 -39 2.35 8.93 0 -3 -40 2.49 8.99 0 3 -40 9.64 9.49 0 -3 -41 9.53 8.93 0 3 -41 8.23 9.8 0 -3 -42 12.87 9.36 0 3 -42 0.85 10.25 0 -3 -43 3.93 9.06 0 3 -43 1.74 10.66 0 -3 -44 23.75 10.02 0 3 -44 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4 17 7.51 4.29 0 4 17 4.09 3.6 0 -4 17 8.34 6.42 0 4 18 76.96 7.45 0 4 -18 82.63 7.32 0 -4 18 82.95 9.09 0 4 18 76.08 6.76 0 4 -19 17.13 4.43 0 4 19 14.65 4.53 0 4 19 19.27 3.99 0 4 20 131.57 10.88 0 4 -20 124.79 10.26 0 4 20 140.12 9.83 0 -4 20 133.64 12.16 0 -4 21 68.6 9.21 0 4 -21 74.02 7.56 0 4 21 87.91 8.43 0 4 21 81.03 7.03 0 -4 22 21.29 7.4 0 4 -22 21.8 5.36 0 4 22 16.02 5.85 0 4 22 14.91 4.37 0 4 23 70.21 8.13 0 4 -23 70.69 7.39 0 4 23 65.4 6.54 0 -4 23 60.07 8.94 0 4 -23 69.64 8.62 0 -4 24 5.6 7.3 0 4 -24 1.6 5.04 0 4 24 -0.53 6 0 4 24 6.12 4.35 0 -4 -24 2.63 6.19 0 4 -24 2.99 6.21 0 -4 25 0.64 7.33 0 4 -25 7.46 5.22 0 4 25 1.68 6.09 0 4 25 2.49 4.43 0 -4 -25 4.04 6.53 0 4 -25 1.22 6.14 0 4 26 13.52 6.74 0 4 -26 12.82 5.34 0 -4 26 15.72 8.15 0 -4 -26 23.1 7.08 0 4 -26 23.81 7.33 0 4 26 14.71 4.88 0 -4 -27 347.17 22.92 0 4 -27 322.74 22.29 0 4 27 298.64 23 0 -4 27 308.21 23.72 0 4 27 341.5 21.64 0 4 -27 301.76 23.26 0 4 -28 34.1 6.55 0 4 28 25.68 7.36 0 -4 28 24.22 9.13 0 -4 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194.85 16.05 0 -6 17 11.59 8.69 0 6 17 8.56 4.86 0 6 -17 6.67 4.44 0 6 -17 3.33 7.14 0 6 17 -0.79 5.43 0 6 -18 803.48 46.35 0 6 18 715.79 46.5 0 6 -18 684.98 47.74 0 6 18 741.95 46.47 0 -6 18 630.46 47.58 0 -6 19 27.62 9 0 6 -19 20.1 8.02 0 6 19 5.43 5.31 0 6 -19 12.93 5.14 0 6 19 0.9 5.23 0 -6 20 61.98 10.9 0 6 -20 77.4 7.61 0 6 20 70.61 8.06 0 6 -20 80.68 10.51 0 6 20 67.87 7.7 0 6 -21 256.35 17.97 0 6 21 260.8 18.54 0 6 -21 230.08 19.77 0 6 21 285.89 18.05 0 -6 21 226.83 20.05 0 -6 22 41.9 9.63 0 6 22 42.13 6.38 0 6 -22 36.21 6.38 0 6 22 41.66 7.01 0 6 -23 175.65 13.41 0 6 23 163.24 13.99 0 6 23 186.75 13.35 0 -6 23 176.13 15.92 0 6 -24 11.74 5.66 0 6 24 14.56 6.18 0 6 24 9.96 5.57 0 -6 24 -1.55 8.93 0 6 -25 23.37 6 0 6 25 10.55 6.47 0 6 25 26.3 5.95 0 6 26 391.68 24.08 0 6 -26 353.28 24.34 0 6 26 315.75 24.87 0 6 27 15.33 7.26 0 6 -27 23.45 6.75 0 6 27 11.14 5.94 0 6 -28 2.36 6.31 0 6 28 15.97 7.2 0 6 28 1.6 5.56 0 6 -28 -0.8 8.31 0 6 -29 1.45 6.45 0 6 29 12.47 7.7 0 6 29 6.39 5.54 0 6 -29 13.87 8.96 0 6 -30 45.41 7.69 0 6 30 25.26 8.69 0 6 30 38.77 6.39 0 6 -30 13.27 9.44 0 6 31 26.71 8.89 0 6 -31 6.69 6.64 0 6 -31 3.37 8.97 0 6 32 95.83 11.98 0 6 -32 92.3 10.26 0 6 -32 84.88 12.33 0 6 33 -7.92 8.43 0 6 -33 -2.62 9.31 0 6 34 4.88 8.21 0 6 -34 -0.89 9.5 0 6 35 11.69 8.9 0 6 -35 21.66 10.28 0 6 -36 28.41 10.5 0 6 -37 37.23 11.05 0 6 -38 48.4 11.59 0 6 -39 26.12 11.27 0 6 -40 7.89 10.92 0 6 -41 12.08 11.13 0 6 -42 33.85 12.35 0 7 0 0.57 5.23 0 7 -1 1.73 5.36 0 7 1 6.17 5.26 0 7 -2 5.87 5.83 0 7 2 3.31 5.13 0 7 -3 4.77 6.06 0 7 3 7.6 5.34 0 7 -4 0.61 6.46 0 7 4 -2.67 5.19 0 7 5 -1.58 5.36 0 7 -5 1.85 6.19 0 7 -6 4.41 6.9 0 7 6 -4.13 5.3 0 7 7 6.08 5.36 0 7 -7 16.01 7.18 0 7 -8 3.26 6.94 0 7 8 0.5 5.32 0 7 9 0.49 5.3 0 7 -9 -1.32 6.95 0 7 10 -0.48 5.35 0 7 -10 -16.14 7.52 0 7 11 -11.43 8.61 0 7 11 1.87 5.51 0 7 -11 -7.51 7.09 0 7 12 -3.09 8.05 0 7 12 10.1 5.62 0 7 -12 -10.4 7.65 0 7 13 0.59 7.57 0 7 13 1.42 4.22 0 7 13 -5.39 5.46 0 7 -13 7.77 7.58 0 7 14 5 7.5 0 7 14 2.97 4.47 0 7 14 1.76 5.37 0 7 -14 1.43 7.42 0 7 15 -0.78 4.56 0 7 15 3.86 5.5 0 7 15 4.75 7.32 0 7 -15 19.64 8.48 0 7 16 2.43 4.6 0 7 16 -7.94 5.32 0 7 16 1 6.75 0 7 -16 5.9 7.88 0 7 17 -5.81 6.9 0 7 -17 0.34 4.83 0 7 17 2.54 4.99 0 7 -17 -3.74 8.04 0 7 -18 8.98 4.96 0 7 18 0.88 5.35 0 7 18 9.42 6.52 0 7 -18 -3.04 8.4 0 7 19 4.16 5.51 0 7 -19 2.2 5.07 0 7 19 -7.69 6.21 0 7 -19 6.96 8.27 0 7 -20 1.14 4.9 0 7 20 1.94 5.43 0 7 20 -0.43 6.01 0 7 -20 -3.15 8.1 0 7 21 13.64 6.21 0 7 -21 1.55 5.45 0 7 21 2.51 6.21 0 7 -21 -9.62 8.55 0 7 -22 13.18 6.05 0 7 22 3.69 6 0 7 22 -9.9 6.54 0 7 -22 17.13 8.99 0 7 23 5.5 6.6 0 7 -23 -4.93 5.36 0 7 23 -9.99 6.22 0 7 -23 -0.83 8.65 0 7 24 -3.43 6.55 0 7 -24 -6.37 5.87 0 7 -24 -7.52 8.97 0 7 24 5.86 6.18 0 7 -25 -1.3 5.64 0 7 25 2.99 6.68 0 7 25 5.29 6.25 0 7 -26 4.02 5.77 0 7 26 6.86 7.02 0 7 26 -2.97 6.11 0 7 27 -3.9 7.03 0 7 -27 0.92 6 0 7 27 15.23 6.06 0 7 28 -6.76 7.49 0 7 -28 1.89 6.1 0 7 29 4.22 7.6 0 7 -29 0.49 6.22 0 7 -30 -0.5 6.41 0 7 30 -0.73 7.66 0 7 -31 4.13 6.47 0 7 31 -6.86 8.69 0 7 -31 8.26 9.33 0 7 32 -7.04 9.01 0 7 -32 -6.52 9.85 0 7 33 4.8 9.43 0 7 -33 -1.89 10.08 0 7 34 0.82 8.85 0 7 -34 20.16 10.46 0 7 -35 3.89 10.61 0 7 -36 0.99 11.11 0 7 -37 1 11.34 0 7 -38 -1.01 11.51 0 8 0 208.99 16.49 0 8 -1 30.04 7.55 0 8 1 26.61 7.02 0 8 2 32.28 7.05 0 8 -2 24.56 7.72 0 8 -3 22.94 7.84 0 8 3 31.76 7.19 0 8 4 220.82 17.45 0 8 -4 234.64 18.14 0 8 -5 181.75 14.88 0 8 5 154.67 13.82 0 8 6 45.29 7.61 0 8 -6 46.9 8.9 0 8 7 69.93 8.64 0 8 -7 60.62 9.64 0 8 -8 82.74 10.71 0 8 8 98.34 10.15 0 8 9 4.94 6.59 0 8 -9 11.88 7.86 0 8 10 86.92 9.49 0 8 -10 92.57 11.08 0 8 -11 51.14 9.73 0 8 11 31.65 7.26 0 8 11 27.35 10.11 0 8 12 2.81 4.33 0 8 12 -2.17 8.88 0 8 -12 -6.21 8.47 0 8 12 15.01 6.9 0 8 13 234.58 19.63 0 8 13 259.43 17.18 0 8 -13 230.46 19.7 0 8 13 237.93 17.96 0 8 14 101.49 10.24 0 8 14 112.03 12.6 0 8 -14 114.69 12.68 0 8 14 99.92 9.1 0 8 15 53.8 7.89 0 8 15 55.23 6.75 0 8 15 53.7 10.12 0 8 -15 75.79 10.41 0 8 16 296.81 20.59 0 8 16 284.56 22.2 0 8 -16 326.75 20.31 0 8 -16 279.63 23.05 0 8 16 285.24 21.03 0 8 17 33.9 6.35 0 8 -17 51.99 6.23 0 8 17 31.42 7.03 0 8 17 24.07 8.52 0 8 -17 26.5 9.58 0 8 18 55.05 7.18 0 8 -18 47.34 6.38 0 8 18 41.56 7.3 0 8 18 51.73 9.13 0 8 -18 44.58 9.98 0 8 19 22.84 6.1 0 8 -19 31.42 5.66 0 8 19 24.59 6.27 0 8 -19 15.4 9.54 0 8 19 20.12 8.17 0 8 -20 19.4 5.62 0 8 20 -0.5 5.89 0 8 20 8.95 5.63 0 8 20 18.76 7.65 0 8 -20 19.13 9.94 0 8 -21 178.98 12.65 0 8 21 156.81 13.1 0 8 -21 154.57 16.22 0 8 21 143.25 12.59 0 8 21 156.27 13.5 0 8 22 2.16 6.22 0 8 -22 11.88 5.61 0 8 22 4.83 5.44 0 8 -22 10.75 10.32 0 8 22 0.48 6.81 0 8 23 45.48 8.01 0 8 -23 49.91 6.86 0 8 23 42.06 6.65 0 8 -23 64.33 11.68 0 8 23 51.62 7.85 0 8 24 75.36 8.7 0 8 -24 110.78 13.26 0 8 24 113.17 10.67 0 8 -24 91.56 9.19 0 8 25 145.03 12.24 0 8 -25 145.3 15.94 0 8 25 152.26 13.69 0 8 -25 185.31 13.06 0 8 26 65.4 7.49 0 8 -26 62.74 11.78 0 8 26 70.72 9.48 0 8 -26 82 8.7 0 8 27 62.3 9.6 0 8 -27 80.09 8.66 0 8 28 74.39 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4 7 14 47.01 5.94 4 7 -14 71.94 10.07 4 7 15 11 3.99 4 7 -15 11.77 8.22 -4 7 16 5.66 10.48 4 7 -16 6.01 8.7 -4 7 17 7.16 10.42 4 7 -17 6.9 8.94 -4 7 18 39.5 11.59 4 7 -18 52.38 10.54 -4 7 19 11.62 10.27 4 7 -19 3.19 8.65 4 7 -20 13.84 9.51 -4 7 20 -8.49 10.14 -4 7 -20 0.97 10.13 4 7 -21 6.65 9.41 -4 7 21 9.27 10.13 -4 7 -21 10.72 9.97 4 7 -22 -5.94 9.07 -4 7 -22 0.98 10.18 4 7 -23 8.64 9.89 -4 7 -23 8.88 10.84 4 7 -24 31.82 10.39 -4 7 -24 24.7 10.76 4 7 -25 8.1 9.84 -4 7 -25 5.97 10.33 4 7 -26 36.92 11.59 -4 7 -26 19.05 10.99 4 7 -27 40.42 11.27 -4 7 -27 34.27 11.81 4 7 -28 0.96 10.85 -4 7 -28 9.14 10.59 4 7 -29 50.99 11.66 -4 7 -29 55.18 12.59 4 7 -30 17.96 12.09 -4 7 -30 10.29 11.5 4 7 -31 32.74 11.89 -4 7 -31 38.14 11.96 4 7 32 25.6 10.85 4 7 -32 -1.04 12.17 -4 7 -32 6.22 11.22 -4 7 -33 11.46 11.8 4 7 33 0.93 8.65 4 7 -33 7.47 11.22 -4 7 -34 19.79 12.4 4 7 34 5.66 9.64 -4 7 -35 -1.05 11.43 -4 7 -36 29.65 12.41 4 8 0 -1.13 7.01 -4 -8 0 -0.64 7.75 4 8 -1 6.99 6.91 4 8 1 6.59 6.94 -4 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21.09 10.25 4 8 -21 -6.26 10.33 -4 8 -22 7.41 10.92 4 8 -22 9.1 10.33 -4 8 -23 21.26 10.96 4 8 -23 -8.34 9.89 -4 8 -24 20.33 11.28 4 8 -24 -4.71 10.78 -4 8 -25 2.15 11.45 4 8 -25 26.89 11.23 -4 8 -26 9.74 11.5 4 8 -26 14.65 11.16 -4 8 -27 1.09 11.04 4 8 -27 -4.98 10.5 -4 8 -28 -5.47 11.33 4 8 -28 13.16 11.29 -4 8 -29 50.63 13.04 4 8 -29 41.41 12.33 -4 8 -30 12.15 12.17 -4 8 -31 8.89 12.36 4 8 31 -4.57 10.33 4 8 32 -8.35 11.02 4 9 0 22.54 7.94 4 9 -1 32.22 8.55 4 9 1 41.46 8.74 4 9 2 94.86 10.6 4 9 -2 89.89 11.54 -4 9 -2 93.43 13.79 -4 -9 2 96.62 12.34 4 9 -3 18.28 8.78 4 9 3 16.67 7.6 -4 9 -3 22.81 11.6 -4 -9 3 23.16 9.33 4 9 4 -7.25 6.89 4 9 -4 9.01 8.65 -4 9 -4 7.33 10.53 -4 -9 4 6.3 9.41 4 9 -5 5.67 8.6 4 9 5 6.48 6.92 -4 9 -5 6.33 10.81 -4 -9 5 12.85 10.15 4 9 -6 23.21 8.77 4 9 6 17.71 7.13 -4 9 -6 32.98 11 4 9 7 7.05 6.68 4 9 -7 20.75 8.56 -4 9 -7 12.87 10.66 4 9 8 14.55 6.58 4 9 -8 2.27 8.44 -4 9 -8 4.31 10.65 4 9 9 12.15 6.54 4 9 -9 4.64 9.05 -4 9 -9 15.16 11.07 4 9 -10 64.72 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1 39.1 14.82 9 2 -1 46.2 13.86 9 2 -2 93.49 15.8 9 2 2 93.89 15.91 9 2 -3 -3.46 12.72 9 2 3 2.4 14.19 9 2 4 -12.02 13.59 9 2 -4 -4.62 12.56 9 2 5 7.29 14.5 9 2 -5 19.54 13.18 9 -2 -5 27.79 14.37 -9 -2 -5 18.62 10.14 9 2 -6 -4.56 12.43 9 -2 -6 -1.4 14.33 9 2 6 -6.06 14.19 -9 -2 -6 -0.71 9.16 9 2 -7 30.9 12.94 9 2 7 16.85 14.13 9 -2 -7 26.65 16.25 -9 -2 -7 37.74 10.11 9 -2 -8 70.32 17.36 9 2 -8 82.51 15 -9 -2 -8 78.46 12.03 9 -2 -9 14.16 15.62 9 2 -9 31.06 13.23 -9 -2 -9 52.81 10.48 9 -2 -10 41.22 15.53 9 2 -10 45.27 13.56 -9 -2 -10 48.12 9.8 9 -2 -11 39.83 15.25 9 2 -11 30.27 12.97 -9 -2 -11 44.66 10.28 9 -2 -12 -14.19 15.25 9 2 -12 16.4 12.81 -9 -2 -12 14.59 9.32 9 -2 -13 67.24 17.14 9 2 -13 33.13 13.88 -9 -2 -13 58.38 10.11 9 -2 -14 14.31 14.1 9 2 -14 16.64 12.43 -9 -2 -14 19.43 8.67 9 -2 -15 24.32 15.6 9 2 -15 32.3 14.16 -9 -2 -15 59.87 9.6 9 -2 -16 -1.44 14.01 9 2 -16 4.84 12.66 -9 -2 -16 10.34 8.24 9 -2 -17 44.74 16.2 9 2 -17 4.88 13.78 -9 -2 -17 21.21 8.19 9 -2 -18 -4.37 14.67 9 2 -18 -2.46 13.14 -9 -2 -18 3.27 7.96 9 2 -19 3.73 13.21 9 -2 -19 16.02 15.66 9 2 -20 14.98 14.03 9 -2 -20 2.94 14.79 9 2 -21 -1.26 12.64 9 -2 -21 -4.4 15.99 9 2 -22 25.53 13.94 9 -2 -22 32.62 15.28 9 2 -23 12.91 14.35 -9 2 -24 23.51 10.78 -9 2 -25 -1.87 10.33 -9 2 -26 24.97 11.19 -9 2 -27 0.91 10.42 -9 2 -28 36.55 11.66 -9 2 -29 -7.87 10.92 -9 2 -30 -13.68 11.31 9 -2 31 91.27 12.83 9 3 0 5.68 13.55 9 3 1 176.78 19.32 9 3 -1 152.7 18.57 9 3 -2 12.25 12.55 9 3 2 19.23 12.89 9 3 -3 7.83 12.56 9 3 3 14.96 13.93 9 3 -4 3.36 12.89 9 3 4 5.84 13.25 -9 -3 -4 12.26 9.21 9 3 5 -11.66 13.2 9 3 -5 2.25 12.56 -9 -3 -5 6.02 9.01 9 3 6 22.28 14.29 9 3 -6 10.15 13.1 -9 -3 -6 22.98 9.31 9 3 7 77.77 16.52 9 3 -7 95.21 15.24 -9 -3 -7 69.56 11.1 9 3 8 -9.36 14.62 9 3 -8 12.52 12.73 -9 -3 -8 19.54 9.11 9 3 9 5.77 14.52 9 3 -9 17.23 13.25 -9 -3 -9 15.41 8.59 9 -3 -10 22.21 16.51 9 3 -10 36.95 13.76 -9 -3 -10 21.04 8.67 9 3 -11 216.18 20.28 -9 -3 -11 185.68 15.79 9 -3 -12 -7.51 15.07 9 3 -12 2.35 12.8 -9 -3 -12 -0.57 8.08 9 -3 -13 24.17 15.77 9 3 -13 19.98 13.1 -9 -3 -13 9.38 8.29 9 -3 -14 6.09 16 9 3 -14 2.35 12.82 -9 -3 -14 13.88 8.03 9 -3 -15 3.06 14.92 9 3 -15 1.19 12.51 -9 -3 -15 6.18 7.64 9 3 -16 37.94 14.52 9 -3 -16 43.11 17.5 9 3 -17 2.4 12.74 9 -3 -17 -4.66 15.33 9 3 -18 1.21 12.76 9 -3 -18 4.67 16.55 9 3 -19 21.8 13.65 9 -3 -19 3.15 15.66 9 3 -20 19.59 13.13 9 3 -21 14.86 13.05 -9 3 -24 12.41 11.84 -9 3 -25 -9.26 11.5 -9 3 -26 -17.37 12.33 -9 3 -27 36.29 12.95 9 -3 28 2.73 8.22 -9 3 -28 0.99 12.11 9 -3 29 96.89 11.84 -9 3 -29 93.87 14.98 9 -3 30 14.75 8.86 -9 3 -30 4.8 11.7 9 -3 31 -2.14 8.56 -9 3 -31 29.25 12.73 9 -3 32 -1.45 8.61 9 -3 33 13.27 9.34 9 4 0 12.15 13.37 9 4 -1 1.11 13.29 9 4 1 4.39 12.26 9 4 -2 69.04 14.63 9 4 2 65.99 15.28 9 4 -3 3.34 12.74 9 4 3 12.23 12.72 -9 -4 -4 3.32 9.08 9 4 -4 10.07 12.96 9 4 4 25.64 14.36 -9 -4 -5 54.53 10.34 9 4 -5 43.88 14.11 9 4 5 46.3 14.7 -9 -4 -6 9.5 8.76 9 4 -6 2.27 12.4 9 4 6 -2.25 12.97 -9 -4 -7 22.84 9.16 9 4 -7 36.56 13.66 9 4 7 39.58 14.13 -9 -4 -8 1.2 8.12 9 4 -8 -5.72 13.12 9 4 8 20.3 13.26 -9 -4 -9 11.06 8.01 9 4 -9 9.16 13 9 4 9 6.76 14.16 -9 -4 -10 16.84 8.19 9 4 -10 -12.54 12.79 9 4 10 -1.1 14.06 9 4 -11 1.15 12.61 -9 -4 -11 1.08 7.73 9 4 -12 9.2 12.44 -9 -4 -12 -2.6 7.32 9 4 -13 27.88 13.55 9 4 -14 25.57 13.05 9 4 -15 -9.4 13.05 9 4 -16 9.39 13.04 9 4 -17 14.23 12.8 9 4 -18 23.67 13.75 9 4 -19 -3.59 13.02 9 4 -20 33.87 13.8 -9 4 -23 5.63 12.31 -9 4 -24 -4.49 12.83 9 -4 25 4.73 7.3 -9 4 -25 12.29 12.92 9 -4 26 12.02 7.39 -9 4 -26 17.77 12.88 9 -4 27 10.42 7.83 -9 4 -27 -5.48 13.26 9 -4 28 6.23 7.65 -9 4 -28 -7.58 12.33 9 -4 29 -2.54 8.18 -9 4 -29 8.59 12.54 9 -4 30 17.5 8.81 -9 4 -30 63.43 14.5 -9 4 -31 19.79 13.61 -9 4 -32 -1.03 12.38 9 5 0 2.21 13.48 9 5 -1 43.29 13.88 9 5 1 37.37 13.82 9 5 -2 3.35 13.07 9 5 2 -2.18 12.53 9 5 -3 83.33 15.03 9 5 3 65.23 15.41 -9 -5 -4 4.64 8.55 9 5 -4 -3.39 12.9 9 5 4 -12.12 13.87 -9 -5 -5 9.02 8.82 9 5 -5 -1.13 12.55 9 5 5 31.61 14.02 -9 -5 -6 16.86 8.53 9 5 -6 29.28 13.19 9 5 6 18.44 13.85 9 5 -7 20.47 13.73 -9 -5 -7 58.77 9.37 9 5 -8 17.04 13.69 -9 -5 -8 0.58 8 9 5 -9 4.55 12.74 9 5 -10 -1.13 12.94 9 5 -11 13.75 13.34 9 5 -12 52.58 14.28 9 5 -13 99.27 16.15 9 5 -14 14.96 12.93 9 5 -15 -1.16 13.04 9 5 -16 -10.51 13.43 9 5 -17 -5.9 12.93 9 5 -18 10.73 13.41 9 -5 20 7.68 6.15 -9 5 -21 109.06 16.44 9 -5 21 60.13 9 -9 5 -22 19.39 13.59 -9 5 -23 20.56 13.85 -9 5 -24 25.32 13.79 9 6 0 13.41 13.93 9 6 1 50.88 14.79 9 6 -1 18.06 13.93 9 6 -2 26.98 13.35 9 6 2 2.19 13.08 9 6 -3 12.34 13.63 9 6 -4 8.97 13.28 9 6 -5 16.84 13.52 9 6 -6 38.6 13.99 9 6 -7 18.15 14.23 9 6 -8 14.71 13.8 9 6 -9 3.39 13.11 9 6 -10 -11.39 13.26 9 6 -11 12.58 13.48 9 6 -12 -1.16 13.52 9 6 -13 15.09 13.85 9 6 -14 26.98 13.7 9 6 -15 44.84 15.12 9 6 -16 20.26 13.95 9 7 -2 26.98 13.73 9 7 -3 4.51 13.97 9 7 -4 22.58 14.53 9 7 -5 19.17 14.26 9 7 -6 12.38 13.74 9 7 -7 1.13 13.64 9 7 -8 24.02 14.04 9 7 -9 2.3 13.33 9 7 -10 17.42 14.18 9 7 -11 129.74 18.53 9 7 -12 17.65 13.86 9 7 -13 7.13 14.18 9 8 -9 10.56 14.57 9 8 -10 16.6 15.42 10 0 0 28.1 17.3 10 0 -1 1.48 16.13 10 0 -2 -14.86 15.79 10 0 -3 -7.43 16 10 0 -4 29.74 16.67 10 0 -5 1.48 15.35 10 0 -6 20.63 16.28 10 0 -7 7.34 14.97 10 0 -8 29.26 15.42 10 0 -9 1.46 15.75 10 0 -10 47.79 16.93 10 0 -11 -10.21 15.21 10 0 -12 -2.89 14.98 10 0 -13 -7.18 16.26 10 0 -14 39.05 15.85 10 0 -15 17.27 15.72 10 1 0 93.03 19.02 10 1 -1 17.39 15.87 10 1 1 2.9 16.48 10 1 -2 23.03 15.83 10 1 2 -4.36 15.94 10 1 -3 -21.51 16.05 10 -1 -3 -7.57 16.06 10 1 3 13.05 16.66 10 1 -4 10 15.17 10 -1 -4 13.67 16.38 10 1 -5 2.84 15.34 10 -1 -5 24.39 17.17 10 1 -6 11.3 15.64 10 -1 -6 19.87 16.73 10 -1 -7 -7.64 15.79 10 1 -7 7 14.81 10 -1 -8 -1.53 15.93 10 1 -8 5.55 15.07 10 -1 -9 10.71 15.88 10 1 -9 8.27 15.72 10 1 -10 20.8 14.68 10 -1 -10 24.33 17.04 10 1 -11 5.53 14.83 10 -1 -11 -1.53 15.59 10 1 -12 15.21 15.7 10 -1 -12 9.16 15.09 10 1 -13 6.97 14.79 10 -1 -13 12.18 16.92 10 -1 -14 12.27 15.71 10 1 -14 2.79 14.69 10 -1 -15 13.76 16.47 10 1 -15 -11.23 15.34 10 1 -16 4.19 14.29 10 2 0 121.6 20.27 10 2 1 89.33 18.96 10 2 -1 76.06 18.05 10 2 2 34.22 16.39 10 2 -2 47.1 16.96 10 2 3 10.02 16.46 10 2 -3 -6.87 15.37 10 2 -4 -12.26 15.18 10 2 4 1.43 16.4 10 2 5 -2.85 15.84 10 2 -5 -10.81 15.07 10 2 -6 64.71 16.85 10 2 -7 2.71 14.78 10 2 -8 -9.48 15.08 10 -2 -8 -12.6 17.32 10 2 -9 1.35 14.7 10 -2 -9 17.39 16.78 10 2 -10 -13.44 14.9 10 -2 -10 11.11 17.52 10 2 -11 -3.99 14.85 10 -2 -11 11.18 16.23 10 -2 -12 17.59 16.56 10 2 -12 -8.04 14.91 10 -2 -13 1.61 17.79 10 2 -13 -17.46 14.89 10 2 -14 25.7 15.04 10 2 -15 5.41 14.45 10 2 -16 19.1 15.28 -10 2 -25 11.04 12.61 -10 2 -26 6.93 12.39 10 3 0 85.6 17.83 10 3 1 18 16.07 10 3 -1 9.44 14.96 10 3 2 -2.78 16.17 10 3 -2 21.43 15.71 10 3 -3 48.1 16.77 10 3 3 50.05 16.6 10 3 4 15.47 16.9 10 3 -4 34.71 16 10 3 5 9.82 16.6 10 3 -5 9.33 15.13 10 3 -6 51.65 16.65 10 3 6 55.96 17.85 10 3 7 -9.71 17.01 10 3 -7 -2.62 14.2 10 3 -8 15.75 15.08 10 3 -9 42.28 15.73 10 3 -10 54.16 15.78 10 3 -11 33.07 14.65 10 3 -12 1.32 15.01 10 3 -13 13.33 14.23 10 3 -14 18.75 15.29 10 3 -15 1.35 15.27 -10 3 -24 9.98 13.17 -10 3 -25 -1.1 13.69 -10 3 -26 -14.15 12.92 -10 3 -27 13.97 13.02 10 4 0 18.53 15.5 10 4 -1 19.87 15.69 10 4 1 10.73 15.83 10 4 -2 23.85 15.71 10 4 2 -6.74 16.44 10 4 3 -2.71 15.18 10 4 -3 15.81 16.06 10 4 4 -1.37 16.84 10 4 -4 1.3 15.18 10 4 -5 94.09 17.91 10 4 5 95.38 18.71 10 4 -6 22.22 15.54 10 4 -7 13.08 15.14 10 4 -8 85.11 17.11 10 4 -9 32.83 15.98 10 4 -10 7.94 14.92 10 4 -11 13.25 14.65 10 4 -12 -5.32 14.9 10 4 -13 16.06 15.27 10 5 0 35.19 15.15 10 5 1 55.28 16.72 10 5 -1 11.64 15.1 10 5 -2 57.15 17.2 10 5 -3 20.81 16.09 10 5 -4 52.16 16.39 10 5 -5 7.84 15.34 10 5 -6 3.93 15.18 10 5 -7 10.51 14.77 10 5 -8 17.13 15.15 10 5 -9 9.29 15.34 10 5 -10 70.63 17.64 10 5 -11 33.29 16.51 10 5 -12 -1.34 15.38 10 6 -4 35.29 15.92 10 6 -5 64.6 16.85 10 6 -6 31.78 16.41 10 6 -7 23.94 16.44 10 6 -8 6.65 16.14 10 6 -9 5.32 15.58 11 0 -3 20.12 18.47 11 0 -4 67.17 20.07 11 0 -5 10.08 17.87 11 1 0 8.3 18.93 11 1 -1 19.96 19.15 11 1 -2 38.28 19.44 11 1 -3 4.99 17.9 11 1 -4 69.73 19.65 11 1 -5 4.96 17.96 11 1 -6 121.37 22.32 11 2 0 21.43 19.3 11 2 -1 29.67 18.15 11 2 1 23.09 18.92 11 2 -2 11.5 18.47 11 2 2 13.17 18.75 11 2 -3 -6.47 17.92 11 2 3 -9.84 18.07 11 2 -4 94.04 20.86 11 2 -5 53.21 19.37 11 2 -6 9.61 17.22 11 3 0 -6.47 19.5 11 3 1 16.28 19.83 11 3 -1 30.64 19.35 11 3 2 32.61 19.51 11 3 -2 57.78 19.34 11 3 -3 35.07 19.07 11 3 -4 28.5 18.27 11 3 -5 120.68 21.17 11 3 -6 3.1 17.79 11 4 -3 12.36 18.7 11 4 -4 -16.87 19.85 11 4 -5 7.64 18.31 _iucr_refine_fcf_details ; data_s5949l _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x+1/2,-y+1/2,-z 3 -x,y+1/2,-z+1/2 4 -x+1/2,-y,z+1/2 5 -x,-y,-z 6 -x-1/2,y-1/2,z 7 x,-y-1/2,z-1/2 8 x-1/2,y,-z-1/2 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_Int_Tables_number 61 _cell_length_a 8.4886(10) _cell_length_b 9.6125(11) _cell_length_c 37.350(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3047.6(6) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status 0 0 4 7124.730 7524.340 229.652 0.172 o 0 0 6 13664.300 14047.300 492.553 0.047 o 0 0 8 189.278 200.808 14.178 174.072 o 0 0 10 4497.500 4553.850 163.012 0.433 o 0 0 12 1000.660 889.005 34.179 9.560 o 0 0 14 14754.700 14930.000 458.328 0.042 o 0 0 16 11354.600 10669.800 329.523 0.074 o 0 0 18 1588.190 1647.960 55.879 3.447 o 0 0 20 605.159 449.371 48.328 18.515 o 0 0 22 53.269 26.776 15.683 376.026 o 0 0 24 210.968 231.136 20.607 111.191 o 0 0 26 2489.370 2396.620 113.415 1.363 o 0 0 28 15.711 33.040 24.527 164.819 o 0 0 30 1019.330 1049.360 60.190 7.027 o 0 0 32 302.738 278.351 35.674 46.675 o 0 0 34 4184.370 4354.770 200.739 0.454 o 0 0 36 6.946 47.125 34.983 81.370 o 0 0 38 6155.030 6718.060 304.703 0.202 o 0 0 40 1026.050 1016.330 68.351 6.602 o 0 0 42 483.246 634.718 79.458 10.905 o 0 0 44 3016.900 3466.890 238.751 0.635 o 0 0 46 316.009 397.792 72.978 15.362 o 0 0 48 136.933 270.584 74.236 17.108 o 0 0 50 635.168 778.598 97.765 7.025 o 0 2 0 63989.800 62905.600 3858.140 0.002 o 0 2 1 20686.000 20207.700 1242.700 0.017 o 0 2 2 24812.200 23978.500 1042.200 0.014 o 0 2 3 880.634 1054.790 51.118 8.745 o 0 2 4 7160.480 6185.740 272.073 0.185 o 0 2 5 12871.500 12350.600 538.763 0.053 o 0 2 6 2036.420 1705.640 63.853 2.426 o 0 2 7 1468.950 1369.700 52.425 4.276 o 0 2 8 678.491 515.849 20.530 23.134 o 0 2 9 367.276 332.161 19.602 60.605 o 0 2 10 850.087 916.925 30.442 11.703 o 0 2 11 6580.410 5958.150 165.689 0.230 o 0 2 12 852.349 757.003 24.668 13.608 o 0 2 13 2311.320 2286.150 65.821 1.742 o 0 2 14 7251.750 7650.920 212.095 0.169 o 0 2 15 44.757 67.352 11.669 611.081 o 0 2 16 0.200 13.963 11.142 803.370 o 0 2 17 1872.330 1972.990 58.572 2.513 o 0 2 18 89.400 78.054 11.481 487.123 o 0 2 19 273.398 258.708 14.238 108.169 o 0 2 20 3059.190 3154.610 83.075 0.975 o 0 2 21 268.115 348.624 16.726 86.899 o 0 2 22 1.104 -1.765 11.170 800.755 o 0 2 23 29.866 2.894 11.899 684.605 o 0 2 24 667.616 641.913 23.394 20.428 o 0 2 25 52.455 63.357 13.251 482.599 o 0 2 26 1053.620 1183.890 36.599 7.470 o 0 2 27 155.203 214.779 23.338 117.389 o 0 2 28 111.298 118.740 16.197 255.020 o 0 2 29 1528.080 1594.190 47.189 3.805 o 0 2 30 37.054 54.848 17.494 307.894 o 0 2 31 57.531 72.773 19.033 248.885 o 0 2 32 321.428 348.026 28.662 52.243 o 0 2 33 563.670 679.607 44.204 17.899 o 0 2 34 663.424 778.849 63.210 11.198 o 0 2 35 150.193 183.409 28.631 92.530 o 0 2 36 937.186 1093.000 47.572 8.294 o 0 2 37 164.667 163.504 27.113 99.417 o 0 2 38 96.091 111.702 28.102 111.975 o 0 2 39 724.813 782.502 69.339 9.659 o 0 2 40 125.592 130.505 41.609 52.776 o 0 2 41 261.681 282.615 47.015 34.075 o 0 2 42 679.454 663.665 85.592 8.416 o 0 2 43 137.890 255.218 48.011 38.160 o 0 2 44 404.309 564.534 56.996 18.698 o 0 2 45 44.848 61.977 45.344 47.998 o 0 2 46 0.269 0.674 46.437 46.334 o 0 2 47 54.256 27.196 46.600 45.581 o 0 2 48 59.851 102.546 70.839 19.695 o 0 2 49 77.836 121.672 72.978 18.465 o 0 2 50 447.057 450.827 88.643 10.126 o 0 2 51 79.650 102.421 80.779 15.136 o 0 2 52 1.136 6.102 81.093 15.193 o 0 4 0 4.073 132.492 31.204 100.348 o 0 4 1 12400.100 12404.900 543.812 0.054 o 0 4 2 2044.400 1914.260 90.433 2.072 o 0 4 3 105.562 163.575 22.465 151.227 o 0 4 4 310.767 415.407 45.359 30.722 o 0 4 5 1986.210 1913.150 129.599 1.807 o 0 4 6 906.383 943.679 73.481 7.218 o 0 4 7 3691.700 3527.280 228.244 0.542 o 0 4 8 3.581 -19.079 25.414 154.689 o 0 4 9 162.523 122.066 22.192 139.812 o 0 4 10 1054.750 1047.880 46.856 7.528 o 0 4 11 1261.770 1206.140 52.110 5.498 o 0 4 12 10.842 -15.712 19.273 268.603 o 0 4 13 1717.340 1703.010 58.641 3.049 o 0 4 14 6693.250 6559.040 207.282 0.206 o 0 4 15 103.212 97.838 13.222 359.794 o 0 4 16 5613.110 5059.220 143.847 0.317 o 0 4 17 61.804 45.733 13.551 463.657 o 0 4 18 509.930 499.109 23.666 31.984 o 0 4 19 111.611 109.612 15.607 272.503 o 0 4 20 837.286 836.162 33.599 12.284 o 0 4 21 482.618 496.360 24.948 33.348 o 0 4 22 127.272 115.262 17.144 224.079 o 0 4 23 372.313 424.901 21.865 50.009 o 0 4 24 13.836 19.744 14.403 475.902 o 0 4 25 0.501 19.299 14.698 461.519 o 0 4 26 135.579 107.050 16.100 238.941 o 0 4 27 1997.410 2024.580 58.494 2.287 o 0 4 28 203.732 210.547 18.594 129.737 o 0 4 29 0.079 13.755 16.640 360.562 o 0 4 30 661.948 677.729 29.858 18.699 o 0 4 31 4.817 3.887 18.205 301.285 o 0 4 32 198.344 189.002 28.606 83.299 o 0 4 33 100.953 104.413 20.969 183.687 o 0 4 34 20.011 11.753 25.404 154.111 o 0 4 35 125.122 190.979 28.580 96.710 o 0 4 36 14.286 70.120 39.457 63.735 o 0 4 37 41.336 52.867 39.302 63.841 o 0 4 38 56.809 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738.030 651.731 22.895 17.986 o 1 3 3 1953.020 1894.290 60.205 2.436 o 1 3 4 6989.850 6881.450 214.050 0.189 o 1 3 5 1131.530 1069.850 29.860 7.549 o 1 3 6 645.860 586.010 18.342 23.486 o 1 3 7 740.520 724.281 21.636 17.015 o 1 3 8 198.757 162.697 10.358 219.101 o 1 3 9 87.737 100.348 11.671 452.613 o 1 3 10 1919.200 1861.280 42.612 2.635 o 1 3 11 72.732 66.231 8.556 812.312 o 1 3 12 124.106 121.937 17.554 217.029 o 1 3 13 866.249 850.169 23.712 12.530 o 1 3 14 672.584 681.604 19.770 20.163 o 1 3 15 26.221 29.525 11.560 708.134 o 1 3 16 733.961 806.889 22.188 16.006 o 1 3 17 76.525 80.751 9.265 681.629 o 1 3 18 2879.630 3033.190 65.692 1.107 o 1 3 19 109.392 118.191 11.254 395.180 o 1 3 20 1327.730 1432.330 33.627 5.072 o 1 3 21 935.571 989.098 24.009 10.336 o 1 3 22 4973.340 5230.590 127.561 0.367 o 1 3 23 19.190 10.284 9.310 1118.740 o 1 3 24 44.925 60.063 10.050 793.083 o 1 3 25 1240.400 1265.350 30.212 6.053 o 1 3 26 93.570 75.197 10.980 507.094 o 1 3 27 128.409 125.528 11.731 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17.809 o 8 5 17 9.090 53.412 78.200 16.324 o 8 5 18 0.000 108.208 74.614 17.905 o 8 5 19 156.644 114.111 35.464 68.403 o 8 5 20 32.109 37.486 32.763 92.097 o 8 5 21 83.446 85.833 32.505 88.614 o 8 5 22 55.482 29.905 31.583 97.998 o 8 5 23 108.025 72.972 33.411 82.633 o 8 5 24 50.966 13.836 30.861 103.290 o 8 5 25 0.431 22.132 35.839 77.756 o 8 5 26 16.983 -44.723 37.637 70.472 o 8 5 27 45.837 7.671 45.517 47.973 o 8 5 28 40.995 0.109 38.173 68.217 o 8 5 29 129.423 68.791 40.939 55.654 o 8 5 30 27.273 64.120 44.360 50.374 o 8 5 31 31.463 -6.732 76.941 16.865 o 8 5 32 1.528 -26.926 76.061 17.271 o 8 5 33 1.904 -20.006 82.352 14.733 o 8 6 0 205.622 259.518 49.171 34.244 o 8 6 1 3.775 42.608 38.410 67.598 o 8 6 2 22.951 116.038 38.807 65.085 o 8 6 3 403.337 363.478 41.413 30.871 o 8 6 4 5.586 16.800 43.002 54.007 o 8 6 5 96.339 97.900 36.213 71.105 o 8 6 6 7.315 -8.298 41.062 59.252 o 8 6 7 37.093 48.899 34.445 83.037 o 8 6 8 0.054 -45.879 47.813 43.706 o 8 6 9 430.155 499.262 50.545 21.680 o 8 6 10 149.525 176.147 38.390 57.931 o 8 6 11 39.803 12.834 75.054 17.707 o 8 6 12 0.334 31.784 56.243 31.574 o 8 6 13 561.487 533.771 35.156 23.312 o 8 6 14 317.731 266.110 44.383 34.776 o 8 6 15 57.778 10.060 28.398 121.260 o 8 6 16 18.023 37.877 30.057 109.859 o 8 6 17 147.269 128.690 32.598 79.195 o 8 6 18 1.997 44.387 31.896 97.959 o 8 6 19 5.785 4.289 31.075 103.442 o 8 6 20 12.842 17.458 29.115 117.583 o 8 6 21 140.917 232.309 61.158 24.768 o 8 6 22 4.522 -76.123 81.219 15.146 o 8 6 23 1.311 -37.999 80.150 15.553 o 8 6 24 153.091 189.679 87.322 12.650 o 8 6 25 98.384 180.620 84.302 13.753 o 8 7 0 33.046 29.191 73.796 18.313 o 8 7 1 119.804 215.791 54.962 30.731 o 8 7 2 0.735 34.121 39.068 65.403 o 8 7 3 261.138 303.520 41.999 39.623 o 8 7 4 478.878 526.541 56.563 17.692 o 8 7 5 478.771 591.675 109.184 6.849 o 8 7 6 11.790 81.534 75.243 17.610 o 8 7 7 104.863 158.853 77.067 16.406 o 8 7 8 19.991 -38.565 78.200 16.334 o 8 7 9 56.212 97.702 77.130 16.658 o 8 7 10 54.634 19.628 78.074 16.342 o 8 7 11 42.691 163.948 80.716 15.175 o 8 7 12 102.607 252.403 84.491 13.555 o 8 7 13 298.239 248.879 85.497 12.329 o 8 7 14 1.527 -13.463 78.200 16.339 o 8 7 15 104.548 150.297 81.408 14.757 o 8 7 16 162.912 235.165 87.951 12.358 o 8 7 17 110.712 63.038 83.736 14.069 o 8 7 18 4.668 21.076 82.415 14.708 o 8 7 19 229.776 42.717 81.974 14.273 o 8 8 2 84.325 160.237 82.415 14.455 o 8 8 3 47.726 87.385 80.401 15.368 o 8 8 4 46.102 75.998 82.478 14.620 o 8 8 5 0.611 -57.816 79.772 15.701 o 8 8 6 20.239 6.480 78.954 16.022 o 8 8 7 4.285 189.805 85.875 13.469 o 8 8 8 29.424 196.977 87.762 12.851 o 8 8 9 312.965 252.717 83.673 12.713 o 8 8 10 1.417 -66.749 80.087 15.578 o 8 8 11 2.196 6.732 77.948 16.444 o 8 8 12 32.100 203.646 86.693 13.155 o 8 8 13 229.785 439.943 95.060 10.056 o 8 8 14 0.143 48.694 82.478 14.682 o 8 8 15 83.626 160.992 83.799 13.990 o 8 9 7 102.913 378.289 83.484 13.596 o 8 9 8 134.395 141.363 85.623 13.290 o 8 9 9 0.397 94.682 85.434 13.670 o 8 9 10 214.656 294.679 92.669 10.896 o 8 9 11 97.836 -41.396 82.352 14.641 o 9 0 2 135.992 42.669 92.858 11.442 o 9 0 4 802.898 645.036 105.126 5.990 o 9 0 6 271.586 213.334 88.328 11.841 o 9 0 8 789.544 600.117 104.748 6.149 o 9 0 10 711.019 446.045 96.633 7.560 o 9 0 12 83.438 23.529 87.322 13.035 o 9 0 14 16.884 86.869 49.756 40.097 o 9 0 16 168.526 86.870 50.204 36.732 o 9 0 18 23.929 -23.087 49.481 40.766 o 9 0 20 28.185 7.272 122.049 6.706 o 9 0 22 363.537 240.135 97.136 9.539 o 9 0 24 487.589 584.892 104.937 7.284 o 9 0 26 31.078 4.404 58.005 29.653 o 9 1 1 312.726 272.242 52.711 27.196 o 9 1 2 95.671 212.416 62.041 24.792 o 9 1 3 5.561 15.077 49.442 40.861 o 9 1 4 22.572 -18.205 48.497 42.441 o 9 1 5 603.165 590.354 86.344 9.049 o 9 1 6 46.520 20.349 59.443 28.163 o 9 1 7 44.955 46.541 41.740 56.676 o 9 1 8 299.761 244.414 46.331 34.009 o 9 1 9 98.502 44.698 43.766 50.453 o 9 1 10 155.086 110.034 44.276 46.332 o 9 1 11 96.452 143.676 43.248 50.052 o 9 1 12 151.832 124.471 42.326 50.079 o 9 1 13 148.839 140.739 43.542 47.366 o 9 1 14 100.367 92.460 48.970 40.069 o 9 1 15 663.209 632.441 67.689 11.296 o 9 1 16 96.450 50.010 41.650 55.501 o 9 1 17 38.177 21.239 40.538 60.413 o 9 1 18 84.112 104.178 40.475 58.067 o 9 1 19 61.340 86.120 40.049 60.469 o 9 1 20 86.878 59.188 57.532 29.647 o 9 1 21 116.046 83.185 109.624 8.239 o 9 1 22 62.153 100.467 66.409 22.371 o 9 1 23 110.537 135.952 65.004 22.879 o 9 1 24 174.466 149.290 88.265 12.386 o 9 1 25 80.278 59.400 40.614 58.663 o 9 1 26 70.254 41.270 63.227 24.767 o 9 1 27 100.475 60.710 64.925 23.283 o 9 1 28 2.999 24.599 63.478 24.790 o 9 2 1 248.243 270.239 63.685 21.218 o 9 2 2 660.194 589.416 70.530 11.068 o 9 2 3 8.414 -4.341 59.588 28.137 o 9 2 4 10.039 -51.426 58.029 29.667 o 9 2 5 87.322 115.666 39.724 59.770 o 9 2 6 0.016 -18.483 37.446 71.257 o 9 2 7 130.306 186.568 40.151 54.471 o 9 2 8 509.221 491.326 51.938 19.103 o 9 2 9 281.384 245.839 69.200 18.117 o 9 2 10 273.204 289.121 44.489 36.267 o 9 2 11 265.598 249.320 44.815 37.208 o 9 2 12 13.553 48.016 55.678 32.166 o 9 2 13 271.044 346.047 55.585 25.192 o 9 2 14 95.326 108.378 39.945 58.950 o 9 2 15 266.675 300.968 75.758 15.341 o 9 2 16 38.142 35.525 38.970 65.196 o 9 2 17 140.286 139.998 60.653 25.782 o 9 2 18 0.959 -1.732 38.852 66.193 o 9 2 19 0.060 58.845 63.524 24.737 o 9 2 20 175.673 57.368 64.037 23.310 o 9 2 21 1.038 -16.648 62.383 25.674 o 9 2 22 156.179 181.894 64.788 22.358 o 9 2 23 92.500 81.219 90.279 12.142 o 9 2 24 238.033 147.906 67.819 19.856 o 9 2 25 16.025 -11.764 64.988 23.651 o 9 2 26 28.825 157.091 70.398 19.954 o 9 2 27 49.210 5.725 65.554 23.185 o 9 2 28 169.406 229.943 73.355 17.405 o 9 2 29 18.128 -49.512 68.700 21.163 o 9 2 30 0.102 -86.064 71.153 19.735 o 9 2 31 755.633 574.197 80.716 8.805 o 9 3 1 926.170 1038.960 84.228 6.099 o 9 3 2 19.693 98.730 56.570 31.016 o 9 3 3 17.133 70.528 58.685 28.910 o 9 3 4 90.576 48.876 41.036 57.332 o 9 3 5 1.151 -0.851 40.278 61.588 o 9 3 6 82.898 119.073 42.165 53.485 o 9 3 7 482.149 501.824 49.603 20.605 o 9 3 8 94.851 60.975 47.048 43.759 o 9 3 9 70.776 84.243 40.617 58.554 o 9 3 10 100.348 163.423 42.173 51.881 o 9 3 11 1174.340 1247.540 95.941 4.238 o 9 3 12 2.283 -9.036 39.149 65.190 o 9 3 13 83.164 101.223 40.276 58.715 o 9 3 14 12.484 54.416 39.398 64.082 o 9 3 15 2.975 25.113 37.587 70.667 o 9 3 16 193.668 253.437 70.300 18.508 o 9 3 17 47.386 -5.060 61.642 26.227 o 9 3 18 0.320 17.089 63.574 24.719 o 9 3 19 35.588 82.506 64.735 23.694 o 9 3 20 88.714 123.244 82.603 14.431 o 9 3 21 26.962 93.487 82.100 14.770 o 9 3 24 11.719 78.074 74.488 17.971 o 9 3 25 3.500 -58.256 72.349 19.088 o 9 3 26 4.578 -109.278 77.570 16.605 o 9 3 27 310.655 228.307 81.471 13.430 o 9 3 28 24.064 12.749 42.788 54.453 o 9 3 29 692.606 602.390 58.438 12.802 o 9 3 30 4.486 65.820 44.437 50.441 o 9 3 31 31.629 65.937 98.740 10.229 o 9 3 32 10.379 -9.122 54.167 34.048 o 9 3 33 185.249 83.484 58.760 27.138 o 9 4 1 10.259 17.717 56.692 31.072 o 9 4 2 292.890 425.383 66.481 17.984 o 9 4 3 86.565 48.999 56.630 30.632 o 9 4 4 5.446 71.699 41.544 57.638 o 9 4 5 330.827 315.684 45.637 31.779 o 9 4 6 34.049 25.314 39.413 63.923 o 9 4 7 36.620 198.094 42.142 53.782 o 9 4 8 0.771 28.452 43.511 52.749 o 9 4 9 91.300 59.191 38.653 64.088 o 9 4 10 3.383 23.121 50.647 38.937 o 9 4 11 14.735 6.962 41.461 58.074 o 9 4 12 8.721 11.143 39.690 63.390 o 9 4 13 129.674 175.398 85.246 13.363 o 9 4 14 302.889 160.866 82.100 13.514 o 9 4 15 0.247 -59.137 82.100 14.823 o 9 4 16 14.866 59.074 82.037 14.827 o 9 4 17 55.858 89.524 80.527 15.302 o 9 4 18 0.471 148.912 86.504 13.308 o 9 4 19 14.363 -22.585 81.911 14.890 o 9 4 20 163.345 213.083 86.818 12.710 o 9 4 23 71.058 35.419 77.445 16.562 o 9 4 24 81.524 -28.247 80.716 15.267 o 9 4 25 11.941 46.928 39.985 62.278 o 9 4 26 104.140 88.808 40.326 57.947 o 9 4 27 28.053 28.416 50.015 39.816 o 9 4 28 3.030 5.929 43.441 52.942 o 9 4 29 0.567 11.664 43.102 53.776 o 9 4 30 284.801 245.837 144.477 4.623 o 9 4 31 29.129 124.503 85.623 13.560 o 9 4 32 7.999 -6.480 77.885 16.471 o 9 5 1 185.300 254.045 61.612 23.623 o 9 5 2 0.035 3.313 56.903 30.857 o 9 5 3 492.074 475.642 67.691 14.376 o 9 5 4 0.757 -14.017 39.879 62.825 o 9 5 5 0.682 75.843 53.049 35.420 o 9 5 6 93.066 131.109 40.026 58.297 o 9 5 7 350.184 310.437 120.476 6.384 o 9 5 8 39.322 41.843 51.776 37.048 o 9 5 9 6.337 28.625 80.150 15.549 o 9 5 10 2.236 -7.109 81.408 15.076 o 9 5 11 17.843 86.504 83.924 14.152 o 9 5 12 467.391 330.791 89.838 10.143 o 9 5 13 456.991 624.526 101.603 7.714 o 9 5 14 42.628 94.116 81.345 15.019 o 9 5 15 96.461 -7.298 82.037 14.755 o 9 5 16 0.419 -66.120 84.491 13.996 o 9 5 17 15.795 -37.118 81.345 15.097 o 9 5 18 0.215 67.504 84.365 14.028 o 9 5 20 1.877 48.316 38.691 66.611 o 9 5 21 615.501 486.691 153.914 3.705 o 9 5 22 20.907 121.986 85.497 13.613 o 9 5 23 8.195 129.347 87.133 13.120 o 9 5 24 47.651 159.293 86.755 13.149 o 9 6 1 82.642 220.830 103.238 9.231 o 9 6 2 10.106 90.960 77.979 16.394 o 9 6 3 24.716 77.633 85.749 13.556 o 9 6 4 112.028 56.432 83.547 14.137 o 9 6 5 88.548 105.944 85.057 13.643 o 9 6 6 113.344 242.840 88.014 12.503 o 9 6 7 87.154 114.185 89.524 12.325 o 9 6 8 63.569 92.543 86.818 13.162 o 9 6 9 19.942 21.327 82.478 14.679 o 9 6 10 3.070 -71.657 83.421 14.357 o 9 6 11 100.708 79.143 84.805 13.726 o 9 6 12 3.960 -7.298 85.057 13.810 o 9 6 13 115.471 94.934 87.133 12.959 o 9 6 14 276.578 169.736 86.189 12.475 o 9 6 15 226.647 282.097 95.123 10.355 o 9 6 16 20.125 127.460 87.762 12.920 o 9 7 2 68.220 169.736 86.378 13.207 o 9 7 3 7.242 28.373 87.888 12.932 o 9 7 4 81.656 142.055 91.411 11.811 o 9 7 5 166.187 120.602 89.712 12.072 o 9 7 6 19.795 77.885 86.441 13.345 o 9 7 7 45.345 7.109 85.812 13.549 o 9 7 8 65.851 151.114 88.328 12.662 o 9 7 9 1.039 14.470 83.862 14.207 o 9 7 10 5.810 109.593 89.209 12.529 o 9 7 11 720.594 816.219 116.576 5.190 o 9 7 12 24.216 111.040 87.196 13.093 o 9 7 13 7.258 44.856 89.209 12.549 o 9 8 9 15.837 66.435 91.663 11.877 o 9 8 10 0.272 104.434 97.010 10.603 o 10 0 0 13.627 176.782 108.838 8.402 o 10 0 2 137.063 -93.487 99.338 10.040 o 10 0 4 94.722 187.100 104.874 8.956 o 10 0 6 120.801 129.787 102.421 9.388 o 10 0 8 232.698 184.080 97.010 10.113 o 10 0 10 503.957 300.656 106.510 7.542 o 10 0 12 99.681 -18.181 94.242 11.194 o 10 0 14 176.101 245.671 99.715 9.663 o 10 1 0 502.043 585.269 119.658 5.834 o 10 1 1 40.981 64.684 71.917 19.230 o 10 1 2 17.492 59.027 86.158 13.442 o 10 1 3 12.524 -35.043 59.021 28.677 o 10 1 4 74.001 74.013 70.021 20.154 o 10 1 5 10.254 81.839 71.968 19.248 o 10 1 6 42.635 97.141 71.877 19.202 o 10 1 7 6.027 -0.538 67.958 21.634 o 10 1 8 11.101 13.263 68.873 21.058 o 10 1 9 87.718 59.664 70.284 19.978 o 10 1 10 182.623 141.135 69.970 19.286 o 10 1 11 0.024 13.137 67.599 21.864 o 10 1 12 7.304 76.281 68.445 21.286 o 10 1 13 4.696 59.137 70.056 20.337 o 10 1 14 182.250 46.372 67.504 21.060 o 10 1 15 62.520 5.166 78.608 16.120 o 10 1 16 57.847 26.360 89.901 12.328 o 10 2 0 568.269 765.009 127.522 4.927 o 10 2 1 402.427 521.553 82.246 11.459 o 10 2 2 206.534 255.107 74.147 16.670 o 10 2 3 100.433 8.089 70.674 19.811 o 10 2 4 0.004 -35.730 70.085 20.341 o 10 2 5 1.603 -43.593 68.688 21.177 o 10 2 6 446.057 407.103 106.007 7.620 o 10 2 7 0.123 17.049 92.984 11.556 o 10 2 8 15.264 -68.776 71.551 19.512 o 10 2 9 3.057 55.615 69.563 20.630 o 10 2 10 47.840 -13.570 77.224 16.726 o 10 2 11 97.333 20.498 68.926 20.806 o 10 2 12 0.009 25.813 80.622 15.370 o 10 2 13 3.748 -55.181 71.835 19.363 o 10 2 14 62.084 161.684 94.620 11.048 o 10 2 15 36.399 34.035 90.908 12.072 o 10 2 16 47.428 120.162 96.129 10.753 o 10 2 25 13.769 69.455 79.332 15.850 o 10 2 26 0.115 43.598 77.948 16.439 o 10 3 0 505.931 538.526 112.172 6.550 o 10 3 1 79.652 85.352 68.887 20.764 o 10 3 2 1.257 59.764 76.155 17.215 o 10 3 3 333.597 308.787 74.221 15.214 o 10 3 4 175.534 159.502 73.096 17.738 o 10 3 5 127.520 60.167 70.349 19.748 o 10 3 6 250.759 338.097 76.598 15.024 o 10 3 7 9.167 -36.777 68.579 21.243 o 10 3 8 30.912 99.086 94.871 11.066 o 10 3 9 412.149 265.992 98.960 8.990 o 10 3 10 339.944 340.731 99.275 9.072 o 10 3 11 55.321 208.050 92.166 11.608 o 10 3 12 0.001 8.304 94.431 11.205 o 10 3 13 0.377 83.862 89.524 12.454 o 10 3 14 5.947 117.960 96.192 10.776 o 10 3 15 63.019 8.493 96.067 10.803 o 10 3 24 58.453 62.786 82.855 14.479 o 10 3 25 3.343 -6.920 86.126 13.470 o 10 3 26 23.845 -89.020 81.282 15.117 o 10 3 27 3.177 87.888 81.911 14.870 o 10 4 0 37.450 116.576 97.513 10.463 o 10 4 1 80.777 96.383 70.107 20.027 o 10 4 2 26.957 56.006 96.224 10.775 o 10 4 3 0.047 39.566 69.404 20.735 o 10 4 4 10.051 0.215 70.934 19.855 o 10 4 5 402.010 595.846 81.394 11.351 o 10 4 6 24.675 139.790 97.765 10.410 o 10 4 7 17.828 82.289 95.249 10.995 o 10 4 8 297.688 535.443 107.642 7.681 o 10 4 9 116.875 206.540 100.533 9.680 o 10 4 10 36.855 49.952 93.865 11.319 o 10 4 11 91.923 83.358 92.166 11.653 o 10 4 12 1.999 -33.469 93.739 11.371 o 10 4 13 7.728 101.037 96.067 10.809 o 10 5 0 49.782 221.387 95.311 10.862 o 10 5 1 0.478 210.179 137.274 5.288 o 10 5 2 78.265 359.542 108.208 8.323 o 10 5 3 0.368 130.920 101.225 9.733 o 10 5 4 269.217 328.148 103.113 8.714 o 10 5 5 7.604 49.323 96.507 10.723 o 10 5 6 38.466 24.724 95.500 10.941 o 10 5 7 11.240 66.120 92.921 11.560 o 10 5 8 4.260 107.768 95.311 10.981 o 10 5 9 3.469 58.445 96.507 10.723 o 10 5 10 448.423 444.347 110.977 6.980 o 10 5 11 14.462 209.434 103.868 9.207 o 10 5 12 7.472 -8.430 96.758 10.672 o 10 6 4 6.519 222.016 100.156 9.900 o 10 6 5 204.799 406.411 106.007 8.342 o 10 6 6 144.613 199.934 103.238 9.146 o 10 6 7 39.022 150.611 103.427 9.290 o 10 6 8 10.968 41.836 101.540 9.687 o 10 6 9 3.153 33.469 98.017 10.398 o 11 0 4 407.859 422.579 126.264 5.662 o 11 1 1 113.846 125.572 120.476 6.819 o 11 1 2 71.224 240.827 122.301 6.608 o 11 1 3 14.418 31.393 112.612 7.876 o 11 1 4 271.371 438.685 123.622 6.110 o 11 1 5 12.662 31.204 112.990 7.824 o 11 1 6 938.105 763.562 140.419 3.638 o 11 2 1 140.330 166.392 82.400 14.249 o 11 2 2 9.039 77.562 82.780 14.559 o 11 2 3 3.552 -51.261 80.049 15.592 o 11 2 4 273.744 591.624 131.234 5.353 o 11 2 5 277.478 334.754 121.860 6.352 o 11 2 6 7.131 60.458 108.334 8.509 o 11 3 1 32.024 148.145 87.127 13.076 o 11 3 2 234.678 284.677 86.410 12.338 o 11 3 3 131.240 220.632 119.973 6.819 o 11 3 4 26.913 179.299 114.940 7.529 o 11 3 5 756.005 759.221 133.185 4.257 o 11 3 6 57.814 19.503 111.920 7.964 o 11 4 3 44.213 77.759 117.645 7.203 o 11 4 4 2.104 -106.132 124.880 6.407 o 11 4 5 0.006 48.065 115.192 7.528 o ; _iucr_refine_instructions_details ; TITL s5949l_a.res in Pbca CELL 0.71073 8.4886 9.6125 37.35 90 90 90 ZERR 8 0.001 0.0011 0.004 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H N O UNIT 136 168 8 24 L.S. 5 PLAN 1 SIZE 0.1 0.1 0.1 TEMP -173.15 CONF FREE C3 C14 BOND $H fmap 2 acta MORE -1 WGHT 0.1 FVAR 0.398688 REM REM REM O1 4 -0.05263 0.30212 0.13651 11.00000 0.02060 0.03042 0.02443 = 0.00184 0.00092 0.00290 O3 4 0.28490 0.08036 0.10227 11.00000 0.03281 0.01592 0.03962 = 0.00032 -0.01398 -0.00058 O2 4 -0.21803 0.39971 0.09703 11.00000 0.03210 0.05553 0.03378 = 0.01324 0.00683 0.02405 N1 3 0.21975 0.29306 0.08054 11.00000 0.01339 0.01354 0.02329 = 0.00134 -0.00099 -0.00269 AFIX 3 H1 2 0.24609 0.38153 0.07965 11.00000 -1.20000 AFIX 0 C4 1 0.30462 0.20779 0.10164 11.00000 0.01852 0.01860 0.02238 = 0.00052 0.00017 0.00004 C8 1 0.53409 0.28471 0.21646 11.00000 0.02188 0.02076 0.02567 = -0.00070 0.00390 -0.00489 AFIX 43 H8 2 0.51328 0.18782 0.21812 11.00000 -1.20000 AFIX 0 C12 1 0.49598 0.50469 0.18747 11.00000 0.01544 0.02794 0.02014 = 0.00040 -0.00167 0.00117 AFIX 43 H12 2 0.44844 0.55964 0.16929 11.00000 -1.20000 AFIX 0 C3 1 0.08825 0.24659 0.05940 11.00000 0.01524 0.01965 0.01794 = 0.00016 -0.00176 -0.00118 C7 1 0.46225 0.36249 0.18961 11.00000 0.01352 0.03032 0.02131 = -0.00286 0.00470 -0.00365 C9 1 0.63598 0.34672 0.24090 11.00000 0.01963 0.02687 0.02083 = 0.00064 -0.00075 0.00348 AFIX 43 H9 2 0.68324 0.29233 0.25922 11.00000 -1.20000 AFIX 0 C10 1 0.66846 0.48709 0.23857 11.00000 0.01996 0.02610 0.02209 = -0.00758 -0.00118 -0.00104 AFIX 43 H10 2 0.73820 0.52947 0.25521 11.00000 -1.20000 AFIX 0 C5 1 0.42123 0.27928 0.12604 11.00000 0.02213 0.01755 0.02864 = 0.00224 -0.00270 -0.00226 AFIX 23 H5a 2 0.51908 0.22353 0.12750 11.00000 -1.20000 H5b 2 0.44834 0.37184 0.11618 11.00000 -1.20000 AFIX 0 C11 1 0.59869 0.56609 0.21178 11.00000 0.02241 0.01781 0.02793 = -0.00425 0.00414 0.00000 AFIX 43 H11 2 0.62127 0.66265 0.21006 11.00000 -1.20000 AFIX 0 C1 1 -0.12348 0.31037 0.10416 11.00000 0.01567 0.03556 0.02342 = 0.01090 0.00524 0.00014 C13 1 0.02358 0.34175 0.02959 11.00000 0.01936 0.02513 0.01905 = 0.00332 0.00110 0.00106 AFIX 23 H13a 2 -0.05340 0.41245 0.03767 11.00000 -1.20000 H13b 2 0.10443 0.38187 0.01352 11.00000 -1.20000 AFIX 0 C2 1 -0.06350 0.19955 0.07947 11.00000 0.01611 0.02693 0.02465 = 0.00407 -0.00258 -0.00417 AFIX 13 H2 2 -0.04356 0.11148 0.09298 11.00000 -1.20000 AFIX 0 C15 1 0.10095 0.13164 0.03045 11.00000 0.03006 0.02217 0.02630 = -0.00358 -0.00587 -0.00095 AFIX 23 H15a 2 0.19355 0.13948 0.01447 11.00000 -1.20000 H15b 2 0.08620 0.03554 0.03938 11.00000 -1.20000 AFIX 0 C14 1 -0.04986 0.20253 0.01648 11.00000 0.02877 0.03276 0.02092 = -0.00061 -0.00650 -0.00131 AFIX 13 H14 2 -0.08101 0.19163 -0.00919 11.00000 -1.20000 AFIX 0 C16 1 -0.16839 0.17040 0.04601 11.00000 0.02576 0.03626 0.03075 = 0.00895 -0.00894 -0.01049 AFIX 23 H16a 2 -0.20426 0.07246 0.04516 11.00000 -1.20000 H16b 2 -0.26074 0.23318 0.04503 11.00000 -1.20000 AFIX 0 C17 1 -0.09189 0.40990 0.16163 11.00000 0.03590 0.03545 0.02893 = 0.00077 0.01054 0.00606 AFIX 137 H17a 2 -0.03398 0.39479 0.18399 11.00000 -1.50000 H17b 2 -0.06312 0.50058 0.15158 11.00000 -1.50000 H17c 2 -0.20535 0.40783 0.16645 11.00000 -1.50000 AFIX 0 C6 1 0.35102 0.29582 0.16306 11.00000 0.02559 0.03841 0.02617 = -0.00357 -0.00184 -0.01454 AFIX 23 H6a 2 0.31989 0.20307 0.17215 11.00000 -1.20000 H6b 2 0.25455 0.35329 0.16130 11.00000 -1.20000 AFIX 0 HKLF 4 END Q1 1 0.333333 0.166667 0.096 11 0.05 0.63 REM The information below was added by Olex2. REM REM R1 = 0.0694 for 2241 Fo > 4sig(Fo) and 0.1334 for all 3803 data REM 191 parameters refined using 0 restraints REM Highest difference peak 0.6323, deepest hole -0.6477 REM Mean Shift 0.0003, Max Shift -0.0010. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1334 REM R1_gt = 0.0694 REM wR_ref = 0.1845 REM GOOF = 0.9802 REM Shift_max = -0.0010 REM Shift_mean = 0.0003 REM Reflections_all = 3803 REM Reflections_gt = 2241 REM Parameters = 191 REM Hole = -0.6477 REM Peak = 0.6323 REM Flack = n/a ; _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 ;