data_4 _audit_creation_date 2017-03-10 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_id_orcid ? _publ_contact_author_name '' _publ_contact_author_phone ? _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. (2008). Acta Cryst. A64, 112-122. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C18 H14 Au N' _chemical_formula_sum 'C18 H14 Au N' _chemical_formula_weight 441.27 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 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' 'Au' 'Au' -4.4197 7.2980 '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' _space_group_crystal_system 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yn' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x+1/2, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.7257(4) _cell_length_b 16.5188(8) _cell_length_c 9.5265(4) _cell_angle_alpha 90.00 _cell_angle_beta 96.6760(10) _cell_angle_gamma 90.00 _cell_volume 1363.82(11) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9958 _cell_measurement_temperature 100 _cell_measurement_theta_max 65.06 _cell_measurement_theta_min 4.67 _exptl_absorpt_coefficient_mu 20.149 _exptl_absorpt_correction_T_max 0.7527 _exptl_absorpt_correction_T_min 0.3773 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1357 before and 0.1000 after correction. The Ratio of minimum to maximum transmission is 0.5013. The \l/2 correction factor is 0.0015.' _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 2.149 _exptl_crystal_density_meas . _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 832 _exptl_crystal_recrystallization_method THF/Hex _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0642 _diffrn_reflns_av_unetI/netI 0.0343 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 16972 _diffrn_reflns_theta_full 65.74 _diffrn_reflns_theta_max 65.74 _diffrn_reflns_theta_min 5.36 _diffrn_ambient_temperature 100 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.974 _diffrn_measured_fraction_theta_max 0.974 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number 0 _reflns_number_gt 2262 _reflns_number_total 2308 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XS (Sheldrick, 2008)' _refine_diff_density_max 0.953 _refine_diff_density_min -1.110 _refine_diff_density_rms 0.171 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.107 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 182 _refine_ls_number_reflns 2308 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0284 _refine_ls_R_factor_gt 0.0279 _refine_ls_restrained_S_all 1.107 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+5.2660P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0769 _refine_ls_wR_factor_ref 0.0777 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16) 2.b Idealised Me refined as rotating group: C18(H18A,H18B,H18C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_refinement_flags_posn Au1 Au 0.10634(2) 0.458995(11) 0.26210(2) 0.01693(12) Uani 1 d . . . C1 C -0.0213(6) 0.3983(3) 0.3987(5) 0.0190(10) Uani 1 d . . . C2 C 0.0146(6) 0.3306(3) 0.4830(6) 0.0239(11) Uani 1 d . . . H2 H 0.1107 0.3040 0.4801 0.029 Uiso 1 calc . . R C3 C -0.0894(7) 0.3014(3) 0.5720(6) 0.0269(12) Uani 1 d . . . H3 H -0.0629 0.2552 0.6291 0.032 Uiso 1 calc . . R C4 C -0.2297(7) 0.3387(3) 0.5783(6) 0.0301(13) Uani 1 d . . . H4 H -0.2990 0.3185 0.6398 0.036 Uiso 1 calc . . R C5 C -0.2693(7) 0.4059(3) 0.4940(6) 0.0277(12) Uani 1 d . . . H5 H -0.3666 0.4313 0.4967 0.033 Uiso 1 calc . . R C6 C -0.1662(6) 0.4360(3) 0.4056(5) 0.0215(10) Uani 1 d . . . C7 C -0.2001(6) 0.5095(3) 0.3179(5) 0.0211(11) Uani 1 d . . . C8 C -0.3317(6) 0.5588(4) 0.3050(6) 0.0256(12) Uani 1 d . . . H8 H -0.4161 0.5467 0.3561 0.031 Uiso 1 calc . . R C9 C -0.3366(6) 0.6254(3) 0.2166(6) 0.0258(12) Uani 1 d . . . H9 H -0.4257 0.6589 0.2067 0.031 Uiso 1 calc . . R C10 C -0.2142(6) 0.6441(3) 0.1424(6) 0.0245(11) Uani 1 d . . . H10 H -0.2188 0.6903 0.0827 0.029 Uiso 1 calc . . R C11 C -0.0849(6) 0.5948(3) 0.1558(5) 0.0202(10) Uani 1 d . . . C12 C 0.0572(6) 0.6023(3) 0.0856(5) 0.0212(10) Uani 1 d . . . C13 C 0.0768(6) 0.6638(3) -0.0094(6) 0.0245(11) Uani 1 d . . . H13 H -0.0017 0.7033 -0.0300 0.029 Uiso 1 calc . . R C14 C 0.2118(6) 0.6679(3) -0.0752(6) 0.0271(12) Uani 1 d . . . H14 H 0.2253 0.7098 -0.1411 0.033 Uiso 1 calc . . R C15 C 0.3245(6) 0.6108(3) -0.0434(6) 0.0260(12) Uani 1 d . . . H15 H 0.4169 0.6137 -0.0869 0.031 Uiso 1 calc . . R C16 C 0.3057(7) 0.5480(3) 0.0525(6) 0.0224(12) Uani 1 d . . . H16 H 0.3847 0.5087 0.0718 0.027 Uiso 1 calc . . R C17 C 0.1738(7) 0.5428(3) 0.1189(6) 0.0196(11) Uani 1 d . . . C18 C 0.3055(6) 0.3844(3) 0.2876(6) 0.0203(10) Uani 1 d . . . H18A H 0.3335 0.3691 0.1945 0.030 Uiso 1 calc . . GR H18B H 0.2839 0.3355 0.3402 0.030 Uiso 1 calc . . GR H18C H 0.3912 0.4141 0.3398 0.030 Uiso 1 calc . . GR N1 N -0.0836(5) 0.5299(3) 0.2428(4) 0.0189(10) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01852(16) 0.01492(17) 0.01678(17) -0.00128(7) -0.00036(10) 0.00070(6) C1 0.022(2) 0.017(2) 0.017(2) -0.0036(19) -0.0014(19) -0.0060(19) C2 0.028(3) 0.022(3) 0.021(3) -0.003(2) -0.003(2) -0.002(2) C3 0.038(3) 0.018(3) 0.024(3) -0.003(2) -0.002(2) -0.007(2) C4 0.038(3) 0.029(3) 0.023(3) -0.007(2) 0.003(2) -0.015(3) C5 0.029(3) 0.028(3) 0.027(3) -0.009(2) 0.007(2) -0.008(2) C6 0.027(3) 0.019(2) 0.018(3) -0.007(2) 0.001(2) -0.007(2) C7 0.022(2) 0.025(3) 0.016(2) -0.007(2) -0.0016(19) 0.000(2) C8 0.019(3) 0.028(3) 0.030(3) -0.009(2) 0.003(2) -0.002(2) C9 0.023(3) 0.023(3) 0.028(3) -0.009(2) -0.008(2) 0.006(2) C10 0.028(3) 0.019(3) 0.024(3) 0.000(2) -0.005(2) 0.000(2) C11 0.024(3) 0.017(2) 0.018(2) -0.003(2) -0.004(2) 0.002(2) C12 0.026(3) 0.018(3) 0.017(2) -0.002(2) -0.005(2) -0.004(2) C13 0.030(3) 0.018(3) 0.023(3) -0.001(2) -0.005(2) -0.002(2) C14 0.035(3) 0.025(3) 0.020(3) 0.003(2) -0.005(2) -0.011(2) C15 0.025(3) 0.030(3) 0.023(3) -0.003(2) 0.005(2) -0.007(2) C16 0.024(3) 0.018(3) 0.025(3) -0.003(2) 0.001(2) -0.0022(19) C17 0.026(3) 0.019(3) 0.012(3) -0.0002(17) -0.006(2) -0.0044(18) C18 0.022(2) 0.014(2) 0.027(3) -0.006(2) 0.016(2) -0.0067(19) N1 0.016(2) 0.021(2) 0.019(3) -0.0038(16) -0.0003(18) 0.0007(16) _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 Au1 C1 2.068(5) . ? Au1 C17 2.076(5) . ? Au1 C18 2.121(5) . ? Au1 N1 2.020(5) . ? C1 C2 1.391(7) . ? C1 C6 1.417(8) . ? C2 C3 1.398(8) . ? C3 C4 1.378(9) . ? C4 C5 1.390(9) . ? C5 C6 1.394(8) . ? C6 C7 1.485(8) . ? C7 C8 1.401(8) . ? C7 N1 1.352(7) . ? C8 C9 1.382(9) . ? C9 C10 1.383(8) . ? C10 C11 1.385(7) . ? C11 C12 1.481(8) . ? C11 N1 1.354(7) . ? C12 C13 1.385(7) . ? C12 C17 1.423(8) . ? C13 C14 1.399(8) . ? C14 C15 1.371(8) . ? C15 C16 1.404(8) . ? C16 C17 1.379(8) . ? 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 C1 Au1 C17 162.0(2) . . ? C1 Au1 C18 98.09(19) . . ? C17 Au1 C18 99.9(2) . . ? N1 Au1 C1 80.91(19) . . ? N1 Au1 C17 81.1(2) . . ? N1 Au1 C18 178.65(18) . . ? C2 C1 Au1 130.6(4) . . ? C2 C1 C6 118.0(5) . . ? C6 C1 Au1 111.4(4) . . ? C1 C2 C3 120.6(5) . . ? C4 C3 C2 121.0(5) . . ? C3 C4 C5 119.6(5) . . ? C4 C5 C6 119.9(5) . . ? C1 C6 C7 117.0(5) . . ? C5 C6 C1 120.9(5) . . ? C5 C6 C7 122.1(5) . . ? C8 C7 C6 129.2(5) . . ? N1 C7 C6 112.8(5) . . ? N1 C7 C8 117.9(5) . . ? C9 C8 C7 118.8(5) . . ? C8 C9 C10 121.3(5) . . ? C9 C10 C11 119.3(5) . . ? C10 C11 C12 128.7(5) . . ? N1 C11 C10 118.1(5) . . ? N1 C11 C12 113.2(4) . . ? C13 C12 C11 122.0(5) . . ? C13 C12 C17 120.9(5) . . ? C17 C12 C11 117.1(5) . . ? C12 C13 C14 120.2(5) . . ? C15 C14 C13 119.1(5) . . ? C14 C15 C16 121.2(5) . . ? C17 C16 C15 120.8(5) . . ? C12 C17 Au1 110.9(4) . . ? C16 C17 Au1 131.2(4) . . ? C16 C17 C12 117.9(5) . . ? C7 N1 Au1 117.9(4) . . ? C7 N1 C11 124.5(5) . . ? C11 N1 Au1 117.6(3) . . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma -1 0 0 0.23 0.03 -1 0 0 0.26 0.05 -1 0 0 0.23 0.05 1 0 0 0.29 0.06 -2 0 0 2.15 0.28 -2 0 0 2.26 0.28 -2 0 0 2.64 0.24 -3 0 0 0.05 0.06 -3 0 0 0.15 0.05 -4 0 0 376.21 26.38 -4 0 0 350.63 24.01 4 0 0 295.64 27.85 -4 0 0 302.54 27 -5 0 0 0.02 0.13 -5 0 0 -0.08 0.14 -6 0 0 103.49 8.61 -6 0 0 97.35 8.74 -6 0 0 96.36 9.46 6 0 0 120.49 9.29 -6 0 0 114.78 9.98 -6 0 0 106.39 8.49 -6 0 0 114.8 8.62 -6 0 0 124.02 9.91 -6 0 0 104.03 8.79 -6 0 0 117.05 9.49 -6 0 0 108.55 8.25 -6 0 0 100.28 9.49 -7 0 0 0.14 0.19 -7 0 0 0.1 0.16 -7 0 0 0.29 0.19 -7 0 0 -0.03 0.27 -7 0 0 0.09 0.17 -7 0 0 0.15 0.21 -7 0 0 1.14 0.41 -7 0 0 0.16 0.28 -8 0 0 14.92 1.76 -8 0 0 18.16 1.53 -8 0 0 16.08 1.85 -8 0 0 21.31 1.5 -8 0 0 20.07 1.8 -9 0 0 -0.06 0.34 -9 0 0 0.16 0.31 -9 0 0 0.27 0.19 -9 0 0 0.04 0.17 -9 0 0 0.13 0.17 -10 0 0 88.94 7.51 -10 0 0 101.67 8.31 0 -1 0 -1.35 0.02 0 -1 0 -1.34 0.02 0 -1 0 -1.33 0.02 0 1 0 -1.3 0.02 -1 -1 0 664.18 65.81 -1 -1 0 828.46 62.35 1 -1 0 754.19 63.76 1 -1 0 864.08 63.83 1 1 0 668.31 65.83 1 1 0 804.79 60.56 -1 1 0 837.41 56.81 -1 1 0 856.28 63.77 -2 -1 0 2.76 0.31 -2 -1 0 2.92 0.26 -2 -1 0 2.38 0.32 -2 1 0 3.16 0.29 -2 1 0 2.85 0.27 2 1 0 2.08 0.32 -2 1 0 3.03 0.32 -3 -1 0 32.15 2.34 -3 -1 0 28.79 2.66 -3 -1 0 32.26 2.59 -3 1 0 32.55 2.62 -3 1 0 33.88 2.35 3 1 0 31.66 2.75 -3 1 0 32.53 2.66 -4 -1 0 6.53 0.61 -4 1 0 6.52 0.63 -4 1 0 7.35 0.54 -4 1 0 5.99 0.61 4 1 0 7.19 0.67 -5 -1 0 337.42 33.38 5 -1 0 395.67 31.2 -5 -1 0 353.95 32.01 -5 -1 0 406.75 29.51 -5 -1 0 318.57 28.78 -5 1 0 393.69 32.01 -5 1 0 359.74 28.79 -5 1 0 355.83 33.38 5 1 0 372.38 31.18 -5 1 0 419.87 29.52 -5 1 0 361.92 30.22 -6 -1 0 16.86 1.27 -6 -1 0 16.08 1.29 -6 -1 0 15.77 1.61 -6 -1 0 13.72 1.33 -6 -1 0 14.79 1.3 6 -1 0 14.48 1.43 -6 -1 0 15.37 1.34 -6 -1 0 14.78 1.47 -6 -1 0 15.25 1.32 -6 1 0 18.17 1.49 6 1 0 15.18 1.43 -6 1 0 16.18 1.56 -6 1 0 16.56 1.29 -6 1 0 15.7 1.34 -6 1 0 14.37 1.31 -6 1 0 14.62 1.31 -6 1 0 16.04 1.49 -6 1 0 14.33 1.55 -6 1 0 15.03 1.53 -6 1 0 16.11 1.34 -6 1 0 14.34 1.26 -7 -1 0 4.73 0.53 -7 -1 0 6.45 0.7 -7 -1 0 5.01 0.57 -7 -1 0 4.59 0.67 -7 -1 0 4.65 0.5 -7 -1 0 4.1 0.54 -7 -1 0 4.93 0.83 -7 1 0 5.35 0.53 -7 1 0 5.52 0.57 -7 1 0 4.23 0.67 -7 1 0 4.54 0.51 -7 1 0 3.76 0.72 -7 1 0 5.25 0.57 -7 1 0 5.52 0.69 -8 -1 0 6.79 0.91 -8 -1 0 8.23 0.74 -8 -1 0 8.6 0.77 -8 -1 0 9.01 0.81 -8 1 0 8.72 0.92 -8 1 0 8.91 0.75 -8 1 0 7.93 0.79 -8 1 0 8.31 0.98 -8 1 0 7.87 0.77 -8 1 0 6.64 0.77 -8 1 0 8.03 1.03 -9 -1 0 110.52 9.01 -9 -1 0 106.14 10.08 -9 -1 0 104.44 9.3 -9 1 0 117.44 9.14 -9 1 0 126.1 9.03 -9 1 0 122.32 9.32 -9 1 0 114.32 8.73 -9 1 0 122.65 10.12 -10 -1 0 2.87 0.34 -10 -1 0 3.24 0.44 -10 1 0 2.85 0.43 -10 1 0 2.1 0.28 -10 1 0 2.32 0.34 0 -2 0 783.67 75.3 0 -2 0 899.18 77.75 0 2 0 962.98 67.09 0 2 0 988.28 75.32 0 2 0 1000 77.76 -1 -2 0 30.16 2.35 1 -2 0 29 2.27 -1 -2 0 23.9 2.26 -1 -2 0 28.63 2.22 1 2 0 22.38 2.34 1 2 0 25.46 2.14 -1 2 0 30.32 2.02 1 2 0 28.13 2.26 -1 2 0 31 2.26 -2 -2 0 4.98 0.42 -2 2 0 4.72 0.42 2 2 0 3.69 0.44 -2 2 0 4.99 0.38 -2 2 0 4.85 0.41 -2 2 0 3.77 0.42 -3 -2 0 113.74 10.28 3 2 0 128.76 10.87 -3 2 0 139.56 10.29 -3 2 0 127.63 10.49 -3 2 0 134.89 9.37 -4 -2 0 409.45 28.57 -4 2 0 351.41 26.01 4 2 0 342.36 30.17 -4 2 0 326.28 28.55 -4 2 0 364.98 29.24 -5 -2 0 15.42 1.34 -5 -2 0 16 1.38 -5 2 0 16.51 1.39 -5 2 0 17.65 1.26 -5 2 0 15.16 1.39 5 2 0 17.52 1.49 -5 2 0 15.88 1.43 -6 -2 0 50.26 4.7 -6 -2 0 65.59 5.22 -6 -2 0 66.55 5.22 -6 -2 0 57.86 5.44 -6 -2 0 54.83 4.73 -6 -2 0 54.28 4.79 -6 -2 0 53.08 4.51 -6 -2 0 60.81 5.48 -6 -2 0 60.8 4.66 -6 2 0 52.48 4.71 -6 2 0 59.99 4.8 -6 2 0 52.53 5.42 -6 2 0 58.21 4.65 -6 2 0 61.51 4.73 6 2 0 68.77 5.11 -6 2 0 53.73 4.76 -6 2 0 62.22 4.82 -6 2 0 55.4 5.46 -6 2 0 65.79 5.22 -6 2 0 66.18 5.47 -6 2 0 57.49 4.53 -6 2 0 62.42 5.21 -7 -2 0 58.69 4.55 -7 -2 0 62.64 5.21 -7 -2 0 60.16 4.49 -7 -2 0 53.1 4.94 -7 -2 0 54.43 4.95 -7 -2 0 55.15 5.11 -7 -2 0 50.95 4.39 -7 -2 0 48.97 4.26 -7 2 0 51.49 4.94 -7 2 0 54.04 5.15 -7 2 0 54.23 4.28 -7 2 0 62.23 4.48 -7 2 0 60.55 5.21 -7 2 0 57.49 4.94 -7 2 0 57.69 4.4 -7 2 0 47.56 4.54 -8 -2 0 22.72 1.81 -8 -2 0 20.51 2.07 -8 -2 0 24.59 1.75 -8 2 0 23.01 2.13 -8 2 0 18.13 2.16 -8 2 0 23.35 2.14 -8 2 0 22.57 2.08 -8 2 0 20.04 1.8 -8 2 0 21.52 1.88 -9 -2 0 3.54 0.55 -9 -2 0 3.12 0.43 -9 -2 0 3.29 0.4 -9 2 0 3.38 0.41 -9 2 0 4.35 0.45 -9 2 0 3.19 0.39 -9 2 0 3.25 0.61 -9 2 0 4.25 0.46 -10 -2 0 66.62 5.23 -10 -2 0 67.49 4.73 -10 2 0 51.83 4.65 -10 2 0 61.05 5.5 -10 2 0 50.81 4.71 0 -3 0 0.16 0.05 0 3 0 0.29 0.05 0 3 0 0.06 0.05 0 3 0 0.07 0.04 0 3 0 0.26 0.05 -1 -3 0 134.51 10.09 -1 -3 0 113.77 10.31 1 3 0 129.81 10.66 -1 3 0 142.19 9.2 1 3 0 130.52 10.31 -1 3 0 119.41 10.33 -1 3 0 117.49 10.32 -2 -3 0 245.3 20.54 2 -3 0 276.78 21 2 3 0 286.04 20.99 -2 3 0 257.33 18.72 -2 3 0 225.78 21 -3 -3 0 102.98 8.77 -3 3 0 107.27 8.98 -3 3 0 117.9 8.95 3 3 0 118.71 9.27 -3 3 0 100.37 7.98 -3 3 0 111.76 8.77 -4 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98.04 7.43 -8 3 0 86.4 7.08 -8 3 0 84.7 7.3 -8 3 0 93.11 8.21 -8 3 0 94.21 8.19 -8 3 0 103.71 7.58 -9 -3 0 36.81 3.18 -9 -3 0 29.34 2.99 -9 3 0 34.14 3.09 -9 3 0 32.38 2.57 -9 3 0 37.52 2.75 -9 3 0 30.99 3.02 -9 3 0 34.63 2.66 -9 3 0 28.55 3.17 -10 -3 0 6.62 0.76 -10 -3 0 8.02 0.68 -10 3 0 7.28 0.64 -10 3 0 7.68 0.67 0 -4 0 6.46 0.61 0 4 0 6.21 0.61 0 4 0 7.5 0.61 0 4 0 7.89 0.55 -1 -4 0 170.42 14.37 -1 -4 0 187.21 14.69 1 -4 0 160.42 14.7 -1 4 0 193.95 15.18 1 4 0 199.48 14.69 -1 4 0 163.52 14.71 -1 4 0 189.62 14.7 2 -4 0 25.91 1.88 -2 -4 0 25.08 1.86 -2 -4 0 20.45 1.84 2 4 0 22.16 1.94 -2 4 0 22.8 1.87 2 4 0 24.11 1.86 -2 4 0 19.68 1.67 -2 4 0 20.22 1.88 -3 -4 0 365.28 31.15 3 4 0 400.92 32.9 -3 4 0 418.23 31.15 -3 4 0 441.35 31.9 -3 4 0 332.71 28.38 -4 -4 0 133.07 12.21 -4 -4 0 157.25 11.25 4 4 0 136.29 11.88 -4 4 0 141.95 11.24 -4 4 0 130.44 11.51 -4 4 0 145.22 10.25 -5 -4 0 3.16 0.46 -5 -4 0 4.06 0.4 -5 -4 0 4.07 0.64 -5 -4 0 3.53 0.4 -5 -4 0 3.78 0.44 -5 4 0 3.33 0.39 -5 4 0 3.87 0.4 -5 4 0 3.84 0.41 -5 4 0 3.59 0.41 5 4 0 3.15 0.41 -5 4 0 3.28 0.39 -5 4 0 3.98 0.42 -5 4 0 3.86 0.38 -5 4 0 3.51 0.37 -5 4 0 4.48 0.55 -6 -4 0 29.31 3 -6 -4 0 34.75 3.11 -6 -4 0 28.67 2.66 -6 -4 0 31.02 2.64 -6 -4 0 30.21 2.68 -6 -4 0 27.5 2.6 -6 -4 0 30.69 2.53 -6 -4 0 33.11 2.94 -6 -4 0 33.02 2.62 -6 -4 0 31.58 2.7 -6 4 0 31.96 3.07 -6 4 0 34.54 2.96 -6 4 0 35.77 3.11 -6 4 0 32.93 2.61 -6 4 0 35.45 2.69 -6 4 0 35.64 2.66 -6 4 0 32.35 2.55 -6 4 0 34.03 2.71 -6 4 0 36.7 2.96 -7 -4 0 180.43 17.59 -7 -4 0 218.96 17.56 -7 -4 0 226.14 18.3 -7 -4 0 172.55 18.47 -7 -4 0 201.35 16.27 -7 -4 0 187.03 15.73 -7 -4 0 175.27 15.94 -7 4 0 190.26 15.73 -7 4 0 217.81 16.16 -7 4 0 208.07 18.34 -7 4 0 202.65 15.28 -7 4 0 220.01 18.49 -7 4 0 230.62 15.96 -7 4 0 198.15 17.55 -7 4 0 193.4 16.28 -7 4 0 216.25 17.61 -8 -4 0 10.49 1.14 -8 -4 0 9.43 1.01 -8 4 0 13.25 1.05 -8 4 0 10.7 0.98 -8 4 0 9.74 1.21 -8 4 0 13.8 1.24 -9 -4 0 14.71 1.12 -9 -4 0 11.51 1.24 -9 4 0 11.39 1.08 -9 4 0 10.15 1.37 -9 4 0 12.85 1.26 -9 4 0 14.78 1.12 -9 4 0 11.92 1.11 -9 4 0 13.91 1.05 -9 4 0 11.75 1.27 -10 -4 0 20.35 1.66 0 -5 0 -0.35 0.06 0 5 0 -0.24 0.07 0 5 0 -0.33 0.06 0 5 0 -0.29 0.06 -1 -5 0 65 5.08 1 -5 0 61.66 5.09 -1 -5 0 58.51 4.97 1 5 0 67.26 5.08 1 5 0 66.12 5.25 -1 5 0 54.85 5.09 -2 -5 0 468.65 39.68 2 -5 0 531.03 40.59 -2 -5 0 510.03 40.57 2 5 0 474.82 40.56 -2 5 0 538.08 40.62 -2 5 0 471.47 36.16 -3 -5 0 73.46 6.28 3 5 0 86.41 6.64 -3 5 0 66.32 5.72 -3 5 0 87.45 6.44 -4 -5 0 104.49 7.91 -4 5 0 96.94 8.1 -4 5 0 102.83 8.31 -4 5 0 103.27 7.39 4 5 0 98.03 8.56 -5 -5 0 7.71 0.68 -5 -5 0 6.13 0.69 -5 -5 0 7.15 0.62 -5 -5 0 6.48 0.6 -5 -5 0 4.4 0.91 -5 5 0 6.65 0.62 -5 5 0 5.76 0.63 -5 5 0 7.34 0.58 5 5 0 5.8 0.64 -5 5 0 6.84 0.62 -5 5 0 6.5 0.61 -5 5 0 6.24 0.61 -5 5 0 6.43 0.58 -5 5 0 6.49 0.6 -5 5 0 5.02 0.75 -6 -5 0 98.57 9 -6 -5 0 100.37 8.61 -6 -5 0 111.53 9.03 -6 -5 0 103.01 9.97 -6 -5 0 125.25 9.16 -6 -5 0 116.2 8.93 -6 5 0 108.29 10.43 -6 5 0 126.07 9.21 -6 5 0 120.03 8.89 -6 5 0 117.82 9.13 -6 5 0 110.59 8.64 -6 5 0 128.84 9.93 -6 5 0 121.99 9.96 -6 5 0 110.14 10.33 -6 5 0 109.48 9.01 -6 5 0 114.51 10.4 -7 -5 0 2.32 0.42 -7 -5 0 0.78 0.37 -7 -5 0 1.66 0.32 -7 5 0 1.48 0.28 -7 5 0 1.71 0.38 -7 5 0 1.87 0.31 -7 5 0 1.71 0.3 -7 5 0 1.49 0.29 -7 5 0 1.93 0.41 -7 5 0 1.1 0.45 -7 5 0 1.45 0.29 -7 5 0 1.68 0.3 -8 -5 0 110.1 10.34 -8 -5 0 105.1 10.89 -8 5 0 108.27 9.59 -8 5 0 125.08 10.91 -8 5 0 131.4 10.83 -8 5 0 124.52 9.01 -8 5 0 131.79 9.41 -8 5 0 129.8 9.53 -8 5 0 102.44 10.37 -9 -5 0 11.26 1.04 -9 5 0 9.75 1.03 -9 5 0 11.47 0.91 -9 5 0 9.6 0.85 -9 5 0 8.71 0.87 -9 5 0 9.55 1.16 -9 5 0 9.91 0.91 0 -6 0 2.65 0.31 0 6 0 2.7 0.32 0 6 0 2.8 0.33 0 6 0 3.45 0.3 -1 -6 0 115.46 9.73 1 -6 0 129.89 9.75 -1 6 0 120 9.75 -1 6 0 121.3 8.68 1 6 0 124.48 9.76 -1 6 0 102.44 10.06 1 6 0 122.53 10.06 -2 -6 0 1.01 0.18 2 -6 0 0.94 0.17 2 6 0 1.36 0.2 -2 6 0 1.36 0.19 2 6 0 1.11 0.15 -2 6 0 0.75 0.16 -3 -6 0 406.11 33.12 -3 6 0 377.32 30.19 -3 6 0 465.86 33.92 -4 -6 0 2.07 0.26 -4 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3.52 0.42 -9 6 0 3.97 0.48 -9 6 0 3.1 0.4 -9 6 0 3.83 0.39 0 -7 0 -0.24 0.08 0 7 0 -0.29 0.08 0 7 0 0.01 0.1 0 7 0 -0.2 0.09 -1 -7 0 25.65 2.06 1 -7 0 24.96 2.07 1 7 0 23.87 2.08 -1 7 0 22.55 2.14 1 7 0 27.58 2.14 -1 7 0 23.42 2.07 -1 7 0 25.87 1.85 -2 -7 0 317.89 25.23 -2 7 0 344.16 25.84 -2 7 0 288.9 23 -3 -7 0 1.76 0.24 -3 -7 0 1.86 0.27 -3 7 0 1.55 0.22 3 7 0 2.33 0.26 -3 7 0 1.89 0.25 -4 -7 0 97.41 7.38 -4 -7 0 84.69 7.28 -4 -7 0 95.36 7.47 -4 7 0 98.62 7.48 -4 7 0 84.3 7.65 -4 7 0 99.42 6.83 4 7 0 80.76 7.87 -4 7 0 87.59 7.51 -4 7 0 100.05 7.05 -4 7 0 102.2 7.46 -5 -7 0 37.45 2.75 -5 -7 0 29.46 2.69 -5 -7 0 33.25 2.69 -5 -7 0 36.44 3 -5 -7 0 32.3 2.75 -5 -7 0 31.23 2.68 -5 7 0 33.17 2.66 -5 7 0 34.96 2.61 -5 7 0 34.77 2.77 -5 7 0 35.09 2.75 -5 7 0 28.38 3 -5 7 0 33.54 2.53 -5 7 0 32.12 2.76 -5 7 0 35.86 2.71 -6 -7 0 101.92 8.73 -6 -7 0 113.73 8.81 -6 -7 0 118.65 9.71 -6 -7 0 115.41 8.84 -6 -7 0 118.78 8.76 -6 7 0 108.45 8.69 -6 7 0 105.27 10.19 -6 7 0 114.27 10.21 -6 7 0 104.93 9.74 -6 7 0 121.1 8.82 -6 7 0 106.6 8.94 -6 7 0 104.06 9 -6 7 0 114.01 8.46 -7 -7 0 1.37 0.3 -7 -7 0 1.3 0.33 -7 7 0 0.88 0.31 -7 7 0 1.23 0.26 -7 7 0 1.16 0.26 -7 7 0 1.32 0.27 -7 7 0 1.41 0.26 -7 7 0 1.51 0.27 -8 -7 0 56.66 4.89 -8 7 0 64.34 4.7 -8 7 0 55.34 5.66 -8 7 0 71.58 4.98 -8 7 0 59.87 4.83 -8 7 0 59.29 5.65 -9 -7 0 1.55 0.27 -9 -7 0 1.13 0.29 -9 7 0 1.42 0.23 -9 7 0 1.3 0.23 -9 7 0 1.23 0.24 -9 7 0 1.28 0.24 -9 7 0 1.69 0.3 0 -8 0 125.56 11.12 0 8 0 135.27 11.49 0 8 0 145.85 11.14 0 8 0 138.17 9.91 1 -8 0 121.89 11.36 -1 -8 0 125.93 10.84 -1 -8 0 128.7 11.36 -1 8 0 151.51 11.75 -1 8 0 132.38 11.38 -1 8 0 162.42 10.14 1 8 0 127.71 11.73 1 8 0 163.81 11.39 -2 -8 0 9.11 0.81 2 -8 0 7.83 0.73 -2 -8 0 9.67 0.74 -2 -8 0 6.94 0.73 2 8 0 8.24 0.76 2 8 0 9.39 0.78 -2 8 0 8.03 0.76 -2 8 0 8.2 0.69 -3 -8 0 289.54 21.74 -3 -8 0 308.76 22.27 -3 -8 0 248.92 23.66 -3 8 0 287.56 22.8 3 8 0 297.28 23.51 -3 8 0 245.09 20.3 -4 -8 0 72.48 6.21 -4 -8 0 63.34 5.36 -4 -8 0 58.75 5.37 -4 -8 0 65.51 5.32 -4 -8 0 69.49 5.33 -4 -8 0 68.28 5.45 -4 -8 0 73.53 5.89 4 8 0 62.63 5.74 -4 8 0 68.21 5.28 -4 8 0 69.03 5.36 -4 8 0 67.34 5.44 -4 8 0 69.03 5.48 -4 8 0 72.9 4.99 -4 8 0 69.84 5.46 -4 8 0 62.41 5.92 -5 -8 0 2.75 0.42 -5 -8 0 2.74 0.35 -5 -8 0 2.4 0.39 -5 -8 0 2.4 0.36 -5 -8 0 2.73 0.35 -5 -8 0 2.82 0.33 -5 8 0 2.45 0.35 -5 8 0 2.38 0.36 -5 8 0 2.89 0.32 -5 8 0 1.87 0.35 -5 8 0 2.66 0.36 -5 8 0 3.29 0.37 -5 8 0 3.05 0.37 -6 -8 0 22.69 1.91 -6 -8 0 21.9 1.71 -6 -8 0 20.43 1.75 -6 -8 0 22.51 1.71 -6 -8 0 23.98 1.71 -6 8 0 17.56 1.73 -6 8 0 21.31 1.68 -6 8 0 18.98 1.74 -6 8 0 17.09 1.91 -6 8 0 18.29 1.64 -6 8 0 18.75 2.06 -7 -8 0 101.12 8.13 -7 8 0 114.83 8.13 -7 8 0 110.4 8.25 -7 8 0 88.03 8.96 -7 8 0 96.31 7.78 -7 8 0 103.35 9.39 -8 -8 0 9.51 1.01 -8 -8 0 11.45 0.93 -8 8 0 8.3 0.9 -8 8 0 9.01 1.07 -8 8 0 10.39 0.92 -8 8 0 11.3 0.91 -8 8 0 9.06 0.86 -8 8 0 10.06 0.88 -9 -8 0 2.42 0.37 -9 -8 0 2.93 0.35 -9 8 0 2.52 0.3 -9 8 0 2.09 0.3 -9 8 0 2.55 0.31 -9 8 0 2.13 0.3 0 -9 0 0.1 0.11 0 9 0 0 0.09 0 9 0 0.06 0.09 -1 -9 0 148.35 10.7 1 -9 0 149.87 10.7 1 9 0 121.65 11.56 -1 9 0 121.19 11.21 -1 9 0 144.5 11.58 -1 9 0 147.87 9.99 1 9 0 126.82 11.22 2 -9 0 209.3 17 -2 -9 0 228.88 17 2 -9 0 250.64 18.5 -2 -9 0 197.75 18.5 2 9 0 207.04 17.83 2 9 0 206.1 18.38 -2 9 0 211.4 17.83 -2 9 0 236.16 15.89 -3 -9 0 55.66 4.87 -3 -9 0 56.26 4.82 -3 -9 0 59.55 4.77 -3 -9 0 63.28 4.8 -3 -9 0 60.13 5.2 -3 -9 0 62.72 4.76 -3 9 0 63.47 4.8 -3 9 0 60.79 5 3 9 0 64.48 5.15 -3 9 0 54.72 4.9 3 9 0 57.88 5 -3 9 0 56.43 4.86 -3 9 0 69.57 4.48 -4 -9 0 45.36 3.48 -4 -9 0 41.56 3.45 -4 -9 0 39.95 3.4 -4 -9 0 44.79 3.74 -4 -9 0 45.07 3.4 -4 -9 0 41 3.73 -4 -9 0 42.44 3.42 -4 9 0 43.91 3.2 -4 9 0 39.71 3.41 -4 9 0 46.45 3.51 -4 9 0 44.8 3.37 -4 9 0 36.57 3.47 -4 9 0 37.17 3.46 -4 9 0 46.91 3.77 -5 -9 0 79.06 6.83 -5 -9 0 95.44 6.77 -5 -9 0 83.65 6.67 -5 -9 0 89.52 6.7 -5 -9 0 77.29 6.72 -5 9 0 77.32 6.82 -5 9 0 80.88 7.43 -5 9 0 85.99 6.88 -5 9 0 82.81 6.63 -5 9 0 95.79 6.47 -6 -9 0 56.23 4.16 -6 -9 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119.06 8.88 -1 -11 0 113.96 8.88 -1 -11 0 112.99 9.59 -1 -11 0 123.12 8.83 1 -11 0 99.26 9.57 -1 -11 0 111.28 8.8 1 11 0 111.87 9.23 1 11 0 111.91 9.52 -1 11 0 100.39 9.05 -1 11 0 117.63 9.24 2 -11 0 48.21 3.33 2 -11 0 42.43 3.6 -2 -11 0 38.73 3.62 -2 -11 0 37.59 3.33 -2 -11 0 42.57 3.32 -2 -11 0 39.56 3.32 2 11 0 40.35 3.58 -2 11 0 47.22 3.42 -2 11 0 37.45 3.37 -3 -11 0 48.83 4.04 -3 -11 0 47.64 4.05 -3 -11 0 49.08 4.09 -3 -11 0 54.38 4.04 -3 -11 0 56.46 4.43 -3 11 0 48 4.15 -3 11 0 50.61 4.12 -4 -11 0 2.26 0.34 -4 -11 0 1.84 0.38 -4 -11 0 2.51 0.49 -4 -11 0 2.61 0.36 -4 -11 0 2.8 0.37 -4 11 0 2.43 0.34 -4 11 0 2.42 0.36 -4 11 0 2.48 0.37 -4 11 0 2.29 0.31 -5 -11 0 178.77 14.01 -5 -11 0 187.57 14.16 -5 -11 0 162 14.06 -5 -11 0 185.52 14.14 -5 11 0 173.41 14.12 -5 11 0 179.14 15.6 -5 11 0 167.41 16.34 -5 11 0 177.33 14.33 -5 11 0 195.54 14.45 -5 11 0 186.03 13.94 -6 -11 0 11.11 0.98 -6 -11 0 12.88 1 -6 -11 0 10.83 1.01 -6 -11 0 11.15 1.05 -6 11 0 8.96 1.24 -6 11 0 10.77 1.01 -6 11 0 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0.71 -7 -10 4 46.74 4.11 -7 10 4 49.86 3.79 -7 10 4 43.78 3.73 -7 10 4 45.34 4.07 -7 10 4 45.68 4.11 -7 10 4 45.32 3.75 -7 10 4 44.87 4.31 -6 -10 4 82.41 8.75 -6 10 4 104.34 7.66 -6 10 4 106.83 8.8 -6 10 4 110.21 8.8 -6 10 4 98.53 7.99 -6 10 4 99.6 8.14 -5 -10 4 3.91 0.52 -5 -10 4 4.22 0.46 -5 -10 4 4.04 0.57 -5 -10 4 4.44 0.62 -5 10 4 3.66 0.59 -5 10 4 4.2 0.5 -5 10 4 4.73 0.64 -5 10 4 3.95 0.53 -4 -10 4 97.29 8.43 -4 -10 4 81.79 9.09 -4 -10 4 108.84 8.29 -4 -10 4 103.9 7.59 -4 -10 4 107.19 8 -4 10 4 91.01 7.54 -4 10 4 83.03 7.73 -4 10 4 94.13 7.82 -4 10 4 99.24 7.7 -3 -10 4 56.35 4.44 -3 -10 4 59.58 4.96 -3 -10 4 62.43 4.73 -3 -10 4 52.44 5.34 -3 10 4 62.11 4.54 -3 10 4 45.27 4.98 -3 10 4 49.23 4.41 -3 10 4 58.68 4.63 -2 -10 4 102.69 10.69 -2 -10 4 121.1 9 -2 -10 4 97.7 9.76 -2 -10 4 119.43 9.53 -2 10 4 117.1 9.18 -2 10 4 114.79 9.37 -2 10 4 128.32 8.96 -1 -10 4 25.53 2.48 -1 -10 4 26.12 2.31 -1 -10 4 26.39 2.25 -1 -10 4 22.57 2.06 -1 10 4 25.67 2.15 -1 10 4 25 2.1 0 -10 4 175.68 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11 4 247.55 18.08 0 -11 4 5.85 0.72 0 -11 -4 4.31 0.51 0 -11 -4 4.19 0.51 0 -11 4 4.18 0.64 0 -11 4 5.29 0.57 0 -11 4 4.7 0.54 0 11 4 4.35 0.51 0 11 4 5 0.54 1 -11 4 47.96 4.11 -1 -11 -4 49.77 4.1 1 -11 4 58.71 4.86 -1 -11 -4 50.52 4.14 1 -11 4 59.46 4.4 1 -11 4 47.63 4.44 -1 11 -4 48.45 3.82 1 11 4 49.72 4.17 1 11 4 50.18 4.26 -2 -11 -4 30.54 2.41 -2 -11 -4 33.11 2.43 2 -11 4 27.4 2.54 2 -11 4 26.86 2.4 -2 -11 -4 30.73 2.39 2 11 4 28.01 2.46 -2 11 -4 26.91 2.23 3 -11 4 48.11 4.07 -3 -11 -4 54.14 4.07 -3 -11 -4 50.42 3.93 -3 -11 -4 49.95 4.09 -4 -11 -4 0.27 0.17 -4 -11 -4 0.38 0.18 -4 -11 -4 0.22 0.19 -4 -11 -4 0.34 0.2 5 -11 4 107.74 8.1 -5 -11 -4 86.43 7.78 -5 -11 -4 93.13 7.46 -5 11 -4 105.66 7.47 -6 -11 -4 3.73 0.4 -6 -11 -4 3.25 0.41 -6 -11 -4 3.53 0.42 -6 -11 -4 3.81 0.41 -6 11 -4 3.38 0.4 -7 -11 -4 2.17 0.26 -7 -11 -4 1.66 0.26 -7 11 -4 2.03 0.27 -7 -12 4 0.06 0.39 -7 12 4 0.46 0.16 -7 12 4 0.47 0.18 -7 12 4 0.49 0.2 -7 12 4 0.27 0.2 -6 -12 4 78.33 6.94 -6 12 4 83.83 6.2 -6 12 4 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4 2.46 0.47 -3 -12 -4 3.77 0.45 -3 -12 -4 3.09 0.44 -4 -12 -4 150.06 11.71 -4 -12 -4 140.58 11.68 -4 -12 -4 156.32 11.79 -5 -12 -4 0.6 0.22 -5 -12 -4 0.92 0.22 5 -12 4 1.04 0.28 -5 -12 -4 0.85 0.21 -5 12 -4 0.68 0.2 -6 -12 -4 23.42 1.95 6 -12 4 20.85 2.04 -6 -12 -4 23.71 1.94 -6 -12 -4 27.46 1.95 -6 12 -4 23.41 1.86 -7 13 4 9.36 0.84 -7 13 4 9.12 0.78 -6 -13 4 1.53 0.59 -6 13 4 2.61 0.34 -6 13 4 2.94 0.41 -6 13 4 2.69 0.41 -6 13 4 2.87 0.38 -6 13 4 3.29 0.38 -5 -13 4 118.43 9.28 -5 -13 4 122.88 10.14 -5 13 4 123.39 9.57 -5 13 4 116.06 9.22 -5 13 4 102.48 9.36 -5 13 4 117.84 10.32 -5 13 4 125.49 8.98 -4 -13 4 2.71 0.36 -4 -13 4 1.78 0.45 -4 -13 4 2.43 0.43 -4 -13 4 2.44 0.36 -4 13 4 1.63 0.31 -4 13 4 1.67 0.35 -4 13 4 2.5 0.34 -4 13 4 1.73 0.34 -4 13 4 1.88 0.4 -3 -13 4 5.78 0.63 -3 -13 4 4.85 0.56 -3 -13 4 5.78 0.8 -3 -13 4 4.73 0.63 -3 13 4 4.52 0.58 -3 13 4 5.5 0.65 -3 13 4 5.86 0.75 -3 13 4 5.56 0.56 -3 13 4 6.35 0.59 -2 -13 4 0.55 0.2 -2 -13 4 0.63 0.26 -2 -13 4 0.84 0.27 -2 -13 4 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10.27 -4 14 -4 125.69 11.86 5 -14 4 8.57 0.8 -5 -14 -4 6.68 0.71 5 -14 4 7.88 0.78 -5 -14 -4 9.01 0.74 -5 -15 4 58.58 4.71 -5 15 4 56.56 4.85 -5 15 4 65.76 4.81 -5 15 4 54.75 4.66 -5 15 4 53.14 4.75 -5 15 4 68.33 4.57 -4 -15 4 27.16 2.31 -4 -15 4 26.06 2.78 -4 -15 4 28.79 2.55 -4 15 4 29.51 2.59 -4 15 4 29.13 2.39 -4 15 4 32.26 2.37 -4 15 4 30.42 2.37 -4 15 4 23.98 2.27 -3 -15 4 0.04 0.25 -3 -15 4 0.2 0.18 -3 -15 4 0.25 0.23 -3 15 4 0.21 0.2 -3 15 4 0.02 0.2 -3 15 4 0.1 0.22 -3 15 4 0.1 0.16 -3 15 4 0.34 0.18 -2 -15 4 57.76 4.72 -2 -15 4 50.19 5.16 -2 -15 4 53.64 4.54 -2 -15 4 48.86 4.32 -2 15 4 57.44 4.84 -2 15 4 58.37 4.47 -2 15 4 52.87 4.28 -1 -15 4 56.73 5.38 1 -15 -4 64.05 5.41 -1 -15 4 77.15 5.88 -1 -15 4 71.06 5.69 -1 15 4 72.46 5.35 -1 15 4 64.02 6 -1 15 4 69.73 5.56 0 -15 4 6.54 0.72 0 -15 4 6.66 0.65 0 -15 -4 4.92 0.61 0 -15 4 4.74 0.7 0 -15 4 6.26 0.68 0 -15 -4 7.18 0.65 -1 -15 -4 38.47 2.82 1 -15 4 35.68 3 1 -15 4 32.28 3.34 1 -15 4 32.67 3.04 1 -15 4 34.33 2.82 -1 -15 -4 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-4 7 9 3.9 0.85 -4 7 9 4.4 0.62 -3 -7 9 9.63 0.99 -3 -7 9 10.28 1.04 -3 -7 9 10.64 1.12 -3 7 9 10.04 1.15 -3 7 9 10.3 0.99 -3 7 9 10.5 1.14 -3 7 9 11.35 0.99 -3 7 9 12.27 0.98 -2 -7 9 3.05 0.45 -2 -7 9 3.01 0.44 -2 -7 9 2.49 0.47 -2 -7 9 2.58 0.4 -2 7 9 2.97 0.41 -2 7 9 2.11 0.49 -2 7 9 2.37 0.48 -2 7 9 3.46 0.41 -2 7 9 3.03 0.41 -1 -7 9 122.89 10.44 -1 -7 9 113.37 9.99 -1 -7 9 128.3 10.71 -1 -7 9 116.59 10.06 -1 7 9 109.14 9.8 -1 7 9 138.99 11.16 -1 7 9 126.94 11.22 0 -7 9 8.03 0.84 0 -7 9 8.24 0.82 0 -7 9 9.01 0.9 0 7 9 9.84 0.94 0 7 9 7.18 0.8 0 7 9 9 0.92 1 -7 9 6.08 0.63 1 -7 9 5.2 0.66 1 7 9 6.63 0.62 1 7 9 6.54 0.7 1 7 9 5.6 0.68 1 7 9 6.48 0.62 2 -7 9 2.88 0.39 2 -7 9 2.49 0.39 2 7 9 3.01 0.37 2 7 9 3.18 0.42 2 7 9 2.89 0.41 2 7 9 3.1 0.36 3 -7 9 72.97 6.66 3 -7 9 75.27 6.25 3 7 9 77.3 6.99 3 7 9 79.21 6.11 -5 -8 9 2 0.32 -5 -8 9 2.31 0.34 -5 8 9 1.56 0.32 -4 -8 9 15.11 1.28 -4 -8 9 13 1.4 -4 8 9 15.58 1.2 -4 8 9 13.25 1.39 -4 8 9 14.01 1.23 -4 8 9 13.24 1.38 -3 -8 9 20.82 1.87 -3 -8 9 20.57 2.03 -3 -8 9 19.68 1.81 -3 8 9 19.81 2.01 -3 8 9 19.54 1.77 -3 8 9 19.25 2.01 -3 8 9 23.98 1.8 -3 8 9 22.64 1.73 -2 -8 9 54.66 5.4 -2 -8 9 71.06 5.62 -2 -8 9 65.67 6.1 -2 8 9 69.46 5.29 -2 8 9 64.74 6.03 -2 8 9 70.73 5.38 -2 8 9 65.24 5.99 -2 8 9 59.62 5.14 0 -8 9 50.43 4.14 0 -8 9 50.72 4.31 0 -8 9 48.11 4.42 0 8 9 51.82 4.63 0 8 9 52.33 4.14 0 8 9 45.77 4.59 0 8 9 47.62 4.06 0 8 9 51.92 3.96 1 -8 9 32.05 2.62 1 -8 9 32.72 2.79 1 8 9 31.65 2.56 1 8 9 31.39 2.6 1 8 9 29.63 2.9 1 8 9 28.42 2.89 2 -8 9 14.38 1.17 2 -8 9 11.88 1.21 2 8 9 12.18 1.26 2 8 9 13.95 1.12 2 8 9 13.54 1.13 2 8 9 11.86 1.26 3 -8 9 2.69 0.35 3 -8 9 2.96 0.35 3 8 9 2.92 0.36 3 8 9 2.55 0.31 -4 -9 9 48.37 4.62 -4 -9 9 49.52 4.12 -4 9 9 49.84 3.89 -4 9 9 48.58 4.55 -4 9 9 49.95 4 -3 -9 9 0.26 0.17 -3 -9 9 0.46 0.17 -3 9 9 1.02 0.22 -3 9 9 0.6 0.19 -3 9 9 0.39 0.18 -3 9 9 0.73 0.21 -2 -9 9 16.72 1.57 -2 -9 9 18.54 1.78 -2 -9 9 19.04 1.66 -2 9 9 16.76 1.75 -2 9 9 20.91 1.58 -2 9 9 17.82 1.51 -2 9 9 15.39 1.74 -2 9 9 19.9 1.56 -1 -9 9 55.55 4.68 -1 -9 9 49.03 4.5 -1 9 9 56.28 4.4 -1 9 9 56.98 5.01 -1 9 9 57.27 4.48 -1 9 9 53.6 4.98 -1 9 9 50.47 4.28 0 -9 9 20.71 1.64 0 -9 9 17.51 1.64 0 9 9 18.29 1.83 0 9 9 19.52 1.58 0 9 9 18.17 1.83 0 9 9 19.36 1.64 0 9 9 20.25 1.62 1 -9 9 1.64 0.34 1 -9 9 2.18 0.33 1 9 9 2.12 0.34 1 9 9 2.29 0.31 1 9 9 2.08 0.33 1 9 9 2.47 0.3 2 -9 9 33.79 2.64 2 -9 9 26.68 2.78 2 9 9 33.76 2.61 2 9 9 34.33 2.92 2 9 9 28.34 2.9 2 9 9 31.6 2.56 -4 -10 9 11.29 1.01 -3 -10 9 74.43 6.84 -3 -10 9 83.47 7.72 -3 10 9 78.99 6.65 -3 10 9 87.9 6.49 -3 10 9 82.69 7.58 -3 10 9 89.85 6.79 -2 -10 9 14.19 1.31 -2 -10 9 12.29 1.16 -2 10 9 11.85 1.13 -2 10 9 13.98 1.27 -2 10 9 13.37 1.11 -2 10 9 12.9 1.15 0 -10 9 18.25 1.42 0 10 9 17.77 1.38 0 10 9 15.13 1.41 0 10 9 15.95 1.43 0 10 9 16.31 1.59 1 -10 9 71.47 5.82 1 10 9 68.81 5.69 1 10 9 66.13 5.55 1 10 9 74.75 5.81 1 10 9 73.53 6.49 2 -10 9 7.09 0.66 -2 -11 9 30.27 2.76 -2 11 9 34.35 2.63 -2 11 9 33.71 2.69 -2 11 9 33.72 2.75 -1 -11 9 8.75 0.72 -1 11 9 7.09 0.7 -1 11 9 7.38 0.72 -1 11 9 8.11 0.69 0 11 9 26.17 1.96 0 11 9 22.34 1.99 0 11 9 22.77 1.91 1 11 9 1.14 0.2 -5 0 10 -0.28 0.17 -4 0 10 7.43 0.91 -4 0 10 9.48 0.87 -4 0 10 6.57 1.01 -4 0 10 9.34 0.89 -3 0 10 0.12 0.13 -3 0 10 0.37 0.23 -3 0 10 -0.01 0.17 -2 0 10 76.19 6.68 -2 0 10 80.62 7.12 -2 0 10 76.22 7.26 -2 0 10 77.35 6.39 -2 0 10 78.76 7.17 -1 0 10 0.55 0.2 -1 0 10 0.55 0.16 -1 0 10 0.42 0.2 -1 0 10 0.25 0.18 0 0 10 47.39 4.3 0 0 10 50.48 4.14 0 0 10 40.74 4.26 0 0 10 46.47 3.86 0 0 10 46.97 3.77 1 0 10 0.04 0.16 1 0 10 0.2 0.15 1 0 10 -0.04 0.13 1 0 10 -0.04 0.15 2 0 10 24.3 2.2 2 0 10 25.74 2.02 2 0 10 23.07 2.06 -5 -1 10 79.4 6.53 -5 -1 10 72.44 6.94 -5 1 10 72.94 6.52 -5 1 10 68.8 6.94 -5 1 10 76.71 6.81 -4 -1 10 1.35 0.33 -4 -1 10 0.96 0.33 -4 1 10 1.4 0.31 -4 1 10 2.24 0.37 -4 1 10 1.54 0.46 -3 -1 10 12.76 1.21 -3 -1 10 14.14 1.32 -3 -1 10 11.08 1.27 -3 1 10 12.7 1.3 -3 1 10 13.74 1.38 -3 1 10 11.48 1.26 -3 1 10 13.67 1.31 -3 1 10 12.22 1.21 -2 -1 10 13.41 1.3 -2 -1 10 12.23 1.29 -2 -1 10 14.23 1.26 -2 -1 10 13.7 1.17 -2 1 10 11.47 1.32 -2 1 10 13.82 1.26 -2 1 10 14.87 1.18 -2 1 10 11.25 1.27 -2 1 10 12.9 1.33 -1 -1 10 113.24 11.01 -1 -1 10 119.7 9.85 -1 -1 10 117.81 10.27 -1 -1 10 125.74 10.93 -1 1 10 129.06 11.04 -1 1 10 115.66 10.53 -1 1 10 121.71 10.95 -1 1 10 114.23 10.28 -1 1 10 118.23 9.64 -1 1 10 129.46 9.86 0 -1 10 10.81 1.09 0 -1 10 10.65 1.13 0 -1 10 10.84 1.12 0 -1 10 13.55 1.06 0 1 10 11.56 1.01 0 1 10 10.63 1.12 0 1 10 12.58 1.16 0 1 10 10.94 1.14 0 1 10 11.31 1.04 1 -1 10 0.99 0.22 1 -1 10 1.37 0.25 1 -1 10 1.02 0.23 1 1 10 0.85 0.2 1 1 10 0.64 0.21 1 1 10 0.76 0.22 2 -1 10 8.83 0.9 2 -1 10 9.65 0.84 2 -1 10 8.32 0.81 2 -1 10 9.95 0.9 2 1 10 8.87 0.91 2 1 10 9.15 0.89 2 1 10 9.42 0.82 2 1 10 8.42 0.83 3 -1 10 92.08 7.91 3 -1 10 87.02 7.4 3 -1 10 83.36 7.25 3 1 10 98.57 7.27 3 1 10 91.46 8.29 3 1 10 91.84 7.4 -5 -2 10 11.52 1.08 -5 2 10 11.05 1.32 -5 2 10 10.82 1.09 -5 2 10 10.49 1.11 -4 -2 10 8.06 0.95 -4 -2 10 8.69 0.95 -4 2 10 9.99 0.96 -4 2 10 8.32 0.92 -4 2 10 8.03 1.13 -4 2 10 8.93 0.96 -3 -2 10 34.03 3.02 -3 -2 10 34.7 3.28 -3 -2 10 31.64 3.13 -3 2 10 39.34 3.27 -3 2 10 35.43 3.26 -3 2 10 32.21 3.32 -3 2 10 33.7 3.11 -2 -2 10 79.76 6.69 -2 -2 10 83.79 7 -2 -2 10 91.64 7.61 -2 -2 10 82.68 7.19 -2 2 10 87.44 7.18 -2 2 10 82.08 6.7 -2 2 10 70.33 7.5 -2 2 10 72.93 7.61 -2 2 10 83.56 7.47 -1 -2 10 0.12 0.21 -1 -2 10 0.14 0.16 -1 -2 10 0.36 0.19 -1 2 10 0.26 0.16 -1 2 10 0.57 0.2 -1 2 10 0.15 0.19 -1 2 10 0.08 0.18 0 -2 10 55.24 4.12 0 -2 10 46.86 4.27 0 2 10 48.01 4.1 0 2 10 46.41 4.38 0 2 10 50.13 4.59 0 2 10 51.93 4.02 0 2 10 47.9 4.56 1 -2 10 30.83 2.93 1 -2 10 33.34 2.75 1 -2 10 33.57 2.68 1 2 10 30.61 3.04 1 2 10 32.04 2.69 1 2 10 32.97 3.06 1 2 10 34.18 2.93 1 2 10 34.33 2.75 2 -2 10 16.61 1.51 2 -2 10 19.4 1.67 2 -2 10 20.71 1.57 2 2 10 15.67 1.71 2 2 10 16.15 1.52 2 2 10 18.31 1.55 2 2 10 20.15 1.74 3 -2 10 6.54 0.63 3 -2 10 4.97 0.55 3 -2 10 6 0.57 3 2 10 6.49 0.57 3 2 10 5.58 0.56 3 2 10 6.83 0.65 -5 -3 10 37.81 3.5 -5 3 10 40.81 3.57 -5 3 10 36.23 3.29 -5 3 10 33.01 3.45 -4 -3 10 33.81 3.28 -4 -3 10 34.15 3.12 -4 3 10 32.87 3.1 -4 3 10 31.94 3.24 -4 3 10 35.45 3.36 -4 3 10 38.77 3.27 -3 -3 10 6.43 0.76 -3 -3 10 7.71 0.81 -3 -3 10 7.17 0.84 -3 3 10 8 0.88 -3 3 10 8.48 0.87 -3 3 10 8.36 1.05 -3 3 10 7 0.8 -2 -3 10 51.79 4.58 -2 -3 10 49.75 4.25 -2 3 10 49.29 3.98 -2 3 10 46.89 4.34 -2 3 10 44.06 4.55 -2 3 10 44.89 4.05 -2 3 10 55.88 4.56 -1 -3 10 74.68 6.37 -1 -3 10 74.93 6.82 -1 -3 10 68.85 6.64 -1 3 10 74.71 6.8 -1 3 10 82.55 7.1 -1 3 10 90.08 6.39 -1 3 10 77 6.24 0 -3 10 27.15 2.8 0 -3 10 30.69 2.63 0 -3 10 31.95 2.74 0 3 10 26.35 2.91 0 3 10 31.13 2.62 0 3 10 33.56 2.58 0 3 10 36.11 2.81 0 3 10 32.99 2.94 2 -3 10 54.51 4.24 2 -3 10 44.29 4.12 2 -3 10 50.81 4.52 2 3 10 54.02 4.73 2 3 10 53.95 4.23 2 3 10 54.2 4.15 2 3 10 47.21 4.69 3 -3 10 25.63 2.2 3 -3 10 27.44 2.36 3 3 10 24.27 2.16 3 3 10 28.15 2.46 -5 -4 10 24.55 2.31 -5 4 10 23.2 2.29 -5 4 10 24.77 2.17 -5 4 10 23.48 2.38 -4 -4 10 6.36 0.61 -4 -4 10 4.67 0.61 -4 4 10 4.91 0.59 -4 4 10 4.7 0.64 -4 4 10 5.5 0.65 -3 -4 10 77.91 7.24 -3 -4 10 70.84 7.04 -3 -4 10 72.08 7.67 -3 4 10 86.54 6.75 -3 4 10 82.11 7.22 -3 4 10 85.96 7.71 -3 4 10 93.95 7.61 -3 4 10 89.95 7.56 -2 -4 10 34.16 2.91 -2 -4 10 33.42 3 -2 4 10 29.17 2.71 -2 4 10 35.74 3.12 -2 4 10 34.81 2.77 -2 4 10 31.26 2.96 -1 -4 10 0.09 0.16 -1 -4 10 -0.18 0.16 -1 -4 10 0.29 0.19 -1 4 10 0.01 0.18 -1 4 10 0.18 0.17 -1 4 10 0.11 0.15 -1 4 10 0.06 0.17 0 -4 10 24.58 2.15 0 -4 10 23.05 2.2 0 -4 10 22.95 2.05 0 4 10 27.48 2.03 0 4 10 26.16 2.31 0 4 10 24.62 2.06 0 4 10 20.72 2.28 1 -4 10 71.55 6.74 1 -4 10 84.56 6.33 1 4 10 80.39 6.19 1 4 10 77.39 6.31 1 4 10 69.29 7.05 1 4 10 78.56 7.01 2 -4 10 4.19 0.49 2 -4 10 4.29 0.45 2 4 10 4.8 0.45 2 4 10 4.28 0.44 2 4 10 4.04 0.49 2 4 10 3.95 0.49 3 -4 10 14.12 1.36 3 4 10 15.68 1.43 -4 -5 10 78.65 8.11 -4 5 10 95.98 8.03 -4 5 10 85.03 7.96 -4 5 10 87.91 7.62 -4 5 10 88.76 8.15 -3 -5 10 0.9 0.23 -3 5 10 1.1 0.23 -3 5 10 0.54 0.34 -3 5 10 1.08 0.27 -2 -5 10 31.23 2.9 -2 -5 10 29.65 2.81 -2 5 10 31.53 3.01 -2 5 10 29.17 2.63 -2 5 10 33.46 2.69 -2 5 10 35.25 2.86 -2 5 10 34.19 3.04 -1 -5 10 6.51 0.69 -1 -5 10 7.91 0.76 -1 -5 10 7.13 0.78 -1 5 10 8.15 0.7 -1 5 10 8.47 0.72 -1 5 10 6.96 0.8 -1 5 10 6.61 0.8 0 -5 10 48.53 3.57 0 -5 10 40.23 3.8 0 5 10 44.11 3.96 0 5 10 43.09 3.98 0 5 10 41 3.55 0 5 10 40.11 3.48 1 -5 10 1.67 0.33 1 -5 10 2.45 0.33 1 5 10 2.12 0.33 1 5 10 2.66 0.31 1 5 10 1.89 0.3 1 5 10 2.09 0.34 2 -5 10 75.13 7.43 2 -5 10 92.73 6.98 2 5 10 89.45 7.8 2 5 10 87.42 6.83 2 5 10 79.9 7.73 2 5 10 86.65 6.96 -4 6 10 -0.26 0.15 -3 -6 10 104.26 9.59 -3 6 10 87.4 8.25 -3 6 10 112.87 9.6 -3 6 10 109.84 8.99 -3 6 10 101.44 9.39 -3 6 10 104.22 8.43 -3 6 10 102.68 9.46 -2 -6 10 -0.03 0.14 -2 6 10 0.05 0.15 -2 6 10 -0.21 0.17 -2 6 10 0.02 0.15 -2 6 10 -0.18 0.12 -1 -6 10 3.17 0.39 -1 -6 10 3.16 0.45 -1 6 10 4.04 0.41 -1 6 10 3.53 0.47 -1 6 10 3.81 0.47 0 -6 10 0.7 0.19 0 -6 10 0.3 0.16 0 6 10 0.8 0.19 0 6 10 0.81 0.19 0 6 10 0.34 0.18 0 6 10 0.39 0.15 1 -6 10 126.08 9.13 1 -6 10 97.26 9.71 1 6 10 127.74 9.12 1 6 10 106.99 8.92 1 6 10 120.89 10.2 1 6 10 103.59 8.68 1 6 10 99.12 10.11 2 -6 10 0.03 0.12 2 -6 10 0.2 0.15 2 6 10 0.19 0.12 2 6 10 0.21 0.13 2 6 10 0.16 0.13 -2 7 10 28.77 2.82 -2 7 10 30.67 2.52 -2 7 10 30.15 2.47 -2 7 10 30.93 2.82 -1 -7 10 3.65 0.4 -1 -7 10 3.01 0.36 -1 7 10 3.16 0.36 -1 7 10 3.49 0.37 -1 7 10 2.72 0.42 -1 7 10 2.79 0.41 0 -7 10 71.21 5.53 0 -7 10 65.98 5.9 0 7 10 61.93 6.13 0 7 10 69.43 6.18 0 7 10 68.37 5.52 0 7 10 64.51 5.41 0 7 10 69.79 5.26 1 -7 10 0.18 0.13 1 -7 10 0.51 0.17 1 7 10 0.32 0.14 1 7 10 0.22 0.14 1 7 10 0.38 0.15 -2 8 10 13.93 1.43 -2 8 10 15.96 1.29 -1 8 10 2.35 0.29 -1 8 10 1.98 0.32 -1 8 10 2.29 0.29 0 8 10 7.84 0.7 0 8 10 8.13 0.71 0 8 10 7.46 0.79 -3 0 11 76.94 6.72 -2 0 11 -0.09 0.11 -1 0 11 1.99 0.31 -1 0 11 2.43 0.28 0 0 11 0.2 0.13 0 0 11 0.05 0.11 -3 -1 11 -0.01 0.12 -3 1 11 0.12 0.11 -2 -1 11 4.95 0.56 -2 1 11 5.63 0.56 -1 -1 11 1.7 0.3 -1 1 11 2.08 0.3 0 -1 11 23.24 2.16 0 -1 11 24.7 2.02 0 1 11 23.46 2.16 0 1 11 25.29 2.03 -2 -2 11 7.92 0.79 -2 2 11 8.08 0.78 -1 -2 11 1.62 0.28 -1 2 11 1.96 0.27 -1 2 11 1.68 0.24 0 -2 11 2.69 0.34 0 2 11 2.59 0.31 -1 -3 11 40.3 3.55 0 -3 11 19.09 1.72 _iucr_refine_instructions_details ; TITL 4 in P21/n #14 REM reset to P21/n #14 CELL 1.54178 8.7257 16.5188 9.5265 90 96.676 90 ZERR 4 0.0004 0.0008 0.0004 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Au N UNIT 72 56 4 4 L.S. 20 0 0 PLAN 10 SIZE 0.02 0.02 0.2 TEMP -173.15 BOND fmap 2 53 acta REM REM REM WGHT 0.041000 5.266000 FVAR 0.09624 AU1 3 0.106341 0.458995 0.262101 11.00000 0.01852 0.01492 = 0.01678 -0.00128 -0.00036 0.00070 C1 1 -0.021337 0.398317 0.398716 11.00000 0.02220 0.01739 = 0.01658 -0.00362 -0.00145 -0.00602 C2 1 0.014626 0.330639 0.483025 11.00000 0.02766 0.02186 = 0.02079 -0.00253 -0.00250 -0.00237 AFIX 43 H2 2 0.110725 0.304033 0.480098 11.00000 -1.20000 AFIX 0 C3 1 -0.089397 0.301415 0.572044 11.00000 0.03801 0.01797 = 0.02361 -0.00265 -0.00157 -0.00723 AFIX 43 H3 2 -0.062918 0.255191 0.629083 11.00000 -1.20000 AFIX 0 C4 1 -0.229719 0.338656 0.578268 11.00000 0.03835 0.02874 = 0.02308 -0.00681 0.00284 -0.01541 AFIX 43 H4 2 -0.299018 0.318508 0.639804 11.00000 -1.20000 AFIX 0 C5 1 -0.269349 0.405889 0.493990 11.00000 0.02911 0.02780 = 0.02713 -0.00927 0.00666 -0.00788 AFIX 43 H5 2 -0.366641 0.431295 0.496660 11.00000 -1.20000 AFIX 0 C6 1 -0.166195 0.435984 0.405574 11.00000 0.02720 0.01895 = 0.01792 -0.00689 0.00094 -0.00690 C7 1 -0.200094 0.509546 0.317917 11.00000 0.02162 0.02500 = 0.01591 -0.00651 -0.00164 0.00029 C8 1 -0.331717 0.558820 0.305027 11.00000 0.01873 0.02837 = 0.02983 -0.00853 0.00299 -0.00227 AFIX 43 H8 2 -0.416105 0.546705 0.356120 11.00000 -1.20000 AFIX 0 C9 1 -0.336569 0.625366 0.216641 11.00000 0.02284 0.02341 = 0.02845 -0.00936 -0.00834 0.00646 AFIX 43 H9 2 -0.425670 0.658864 0.206736 11.00000 -1.20000 AFIX 0 C10 1 -0.214188 0.644109 0.142360 11.00000 0.02784 0.01935 = 0.02441 -0.00012 -0.00500 -0.00003 AFIX 43 H10 2 -0.218750 0.690331 0.082684 11.00000 -1.20000 AFIX 0 C11 1 -0.084894 0.594813 0.155843 11.00000 0.02410 0.01705 = 0.01802 -0.00332 -0.00420 0.00162 C12 1 0.057220 0.602302 0.085616 11.00000 0.02647 0.01782 = 0.01739 -0.00229 -0.00502 -0.00430 C13 1 0.076815 0.663818 -0.009444 11.00000 0.03026 0.01805 = 0.02320 -0.00119 -0.00523 -0.00208 AFIX 43 H13 2 -0.001672 0.703339 -0.030040 11.00000 -1.20000 AFIX 0 C14 1 0.211810 0.667938 -0.075220 11.00000 0.03480 0.02484 = 0.01979 0.00308 -0.00538 -0.01128 AFIX 43 H14 2 0.225274 0.709777 -0.141100 11.00000 -1.20000 AFIX 0 C15 1 0.324457 0.610788 -0.043353 11.00000 0.02530 0.03031 = 0.02290 -0.00323 0.00478 -0.00710 AFIX 43 H15 2 0.416861 0.613721 -0.086917 11.00000 -1.20000 AFIX 0 C16 1 0.305661 0.548027 0.052495 11.00000 0.02422 0.01814 = 0.02450 -0.00337 0.00140 -0.00222 AFIX 43 H16 2 0.384731 0.508698 0.071849 11.00000 -1.20000 AFIX 0 C17 1 0.173799 0.542799 0.118868 11.00000 0.02649 0.01851 = 0.01202 -0.00020 -0.00554 -0.00439 C18 1 0.305525 0.384405 0.287552 11.00000 0.02205 0.01434 = 0.02745 -0.00599 0.01563 -0.00667 AFIX 137 H18A 2 0.333490 0.369098 0.194453 11.00000 -1.50000 H18B 2 0.283946 0.335537 0.340179 11.00000 -1.50000 H18C 2 0.391160 0.414119 0.339781 11.00000 -1.50000 AFIX 0 N1 4 -0.083554 0.529901 0.242844 11.00000 0.01597 0.02091 = 0.01926 -0.00378 -0.00027 0.00072 HKLF 4 REM 4 in P21/n #14 REM R1 = 0.0279 for 2262 Fo > 4sig(Fo) and 0.0284 for all 2308 data REM 182 parameters refined using 0 restraints END WGHT 0.0405 5.2650 REM Highest difference peak 0.953, deepest hole -1.110, 1-sigma level 0.171 Q1 1 0.3610 0.3645 0.3212 11.00000 0.05 0.95 Q2 1 -0.1040 0.4599 0.2372 11.00000 0.05 0.84 Q3 1 0.3305 0.4237 0.2708 11.00000 0.05 0.79 Q4 1 -0.0642 0.4441 0.3584 11.00000 0.05 0.78 Q5 1 0.2599 0.3618 0.2457 11.00000 0.05 0.66 Q6 1 0.2737 0.3847 0.3422 11.00000 0.05 0.65 Q7 1 0.0552 0.4586 0.1339 11.00000 0.05 0.61 Q8 1 -0.0719 0.4548 0.1208 11.00000 0.05 0.61 Q9 1 0.3152 0.4710 0.2818 11.00000 0.05 0.58 Q10 1 0.1552 0.4607 0.3695 11.00000 0.05 0.57 REM The information below was added by Olex2. REM REM R1 = 0.0279 for 2262 Fo > 4sig(Fo) and 0.0284 for all 17375 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.95, deepest hole -1.11 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0284 REM R1_gt = 0.0279 REM wR_ref = 0.0777 REM GOOF = 1.107 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 17375 REM Reflections_gt = 2262 REM Parameters = n/a REM Hole = -1.11 REM Peak = 0.95 REM Flack = n/a ; _olex2_submission_special_instructions 'No special instructions were received'