data_c17h17o2n3clbr_0m _audit_creation_date 2013-11-05 _audit_creation_method ; Olex2 1.2 (compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601) ; _shelxl_version_number 2013-2 _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_name '' _publ_contact_author_phone ? _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C17 H17 Br Cl N3 O2' _chemical_formula_sum 'C17 H17 Br Cl N3 O2' _chemical_formula_weight 410.69 _chemical_absolute_configuration ad _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' 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' 0.1811 1.6452 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'orthorhombic' _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 7.6512(5) _cell_length_b 15.1137(8) _cell_length_c 15.3781(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1778.29(18) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9889 _cell_measurement_temperature 100 _cell_measurement_theta_max 25.37 _cell_measurement_theta_min 2.35 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 1.327 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_correction_T_min 0.5834 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1578 before and 0.0707 after correction. The Ratio of minimum to maximum transmission is 0.7828. 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 1.534 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 832 _exptl_crystal_preparation ? _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.2 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0434 _diffrn_reflns_av_unetI/netI 0.0409 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.900 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 27733 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.865 _diffrn_reflns_theta_full 19.665 _diffrn_reflns_theta_max 25.786 _diffrn_reflns_theta_min 2.090 _diffrn_ambient_temperature 100 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.900 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_wavelength 0.56085 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.713 _reflns_Friedel_fraction_full 0.998 _reflns_Friedel_fraction_max 0.820 _reflns_number_gt 5324 _reflns_number_total 6006 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; SHELX, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ? _refine_diff_density_max 0.700 _refine_diff_density_min -0.801 _refine_diff_density_rms 0.066 _refine_ls_abs_structure_details ; Flack x determined using 2092 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.010(4) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 223 _refine_ls_number_reflns 6006 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0361 _refine_ls_R_factor_gt 0.0299 _refine_ls_restrained_S_all 1.056 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.2918P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0681 _refine_ls_wR_factor_ref 0.0701 _refine_special_details ; ? ; _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 Ternary CH refined with riding coordinates: C10(H10), C9(H9) 2.b Aromatic/amide H refined with riding coordinates: C17(H17), C5(H5), C4(H4), C13(H13), C1(H1A), C2(H2), C14(H14), C16(H16) 2.c Idealised Me refined as rotating group: C11(H11A,H11B,H11C), C8(H8A,H8B,H8C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary ? _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.42261(4) 0.27698(2) 0.57856(2) 0.03805(9) Uani 1 1 d . . . . . Cl2 Cl 1.36431(7) 1.03820(3) 0.58285(4) 0.02002(11) Uani 1 1 d . . . . . N1 N 1.2107(2) 0.61994(11) 0.70662(11) 0.0128(3) Uani 1 1 d . . . . . C17 C 0.8659(3) 0.41627(13) 0.65109(14) 0.0163(4) Uani 1 1 d . . . . . H17 H 0.9882 0.4055 0.6534 0.020 Uiso 1 1 calc R U . . . C7 C 1.1290(2) 0.65992(12) 0.63024(12) 0.0107(3) Uani 1 1 d . . . . . N4 N 1.1021(2) 0.54283(11) 0.72176(11) 0.0142(3) Uani 1 1 d . . . . . C10 C 0.9170(3) 0.57123(12) 0.71165(12) 0.0127(3) Uani 1 1 d . . . . . H10 H 0.8718 0.5916 0.7693 0.015 Uiso 1 1 calc R U . . . C9 C 0.9279(3) 0.65128(12) 0.64950(13) 0.0132(4) Uani 1 1 d . . . . . H9 H 0.8603 0.6403 0.5949 0.016 Uiso 1 1 calc R U . . . N7 N 0.8634(2) 0.73285(12) 0.69573(13) 0.0196(4) Uani 1 1 d . . . . . O8 O 0.7520(2) 0.77724(12) 0.65852(13) 0.0329(4) Uani 1 1 d . . . . . O9 O 0.9283(2) 0.75113(11) 0.76603(11) 0.0277(4) Uani 1 1 d . . . . . C5 C 1.1052(3) 0.80960(13) 0.55809(13) 0.0143(4) Uani 1 1 d . . . . . H5 H 1.0093 0.7874 0.5255 0.017 Uiso 1 1 calc R U . . . C6 C 1.1917(3) 0.75421(12) 0.61667(12) 0.0113(3) Uani 1 1 d . . . . . C12 C 0.8000(3) 0.49809(13) 0.67777(12) 0.0130(4) Uani 1 1 d . . . . . C4 C 1.1580(3) 0.89722(13) 0.54687(13) 0.0150(4) Uani 1 1 d . . . . . H4 H 1.0977 0.9350 0.5076 0.018 Uiso 1 1 calc R U . . . C11 C 1.1394(3) 0.50719(16) 0.80793(15) 0.0228(5) Uani 1 1 d . . . . . H11A H 1.2645 0.4942 0.8127 0.034 Uiso 1 1 calc R U . . . H11B H 1.0722 0.4527 0.8167 0.034 Uiso 1 1 calc R U . . . H11C H 1.1064 0.5507 0.8522 0.034 Uiso 1 1 calc R U . . . C13 C 0.6200(3) 0.51244(13) 0.67442(13) 0.0147(4) Uani 1 1 d . . . . . H13 H 0.5739 0.5675 0.6934 0.018 Uiso 1 1 calc R U . . . C3 C 1.2993(3) 0.92821(13) 0.59379(12) 0.0142(4) Uani 1 1 d . . . . . C15 C 0.5764(3) 0.36704(14) 0.61781(13) 0.0200(4) Uani 1 1 d . . . . . C1 C 1.3373(3) 0.78640(13) 0.66064(12) 0.0127(4) Uani 1 1 d . . . . . H1A H 1.4002 0.7485 0.6987 0.015 Uiso 1 1 calc R U . . . C2 C 1.3917(3) 0.87336(13) 0.64944(13) 0.0142(4) Uani 1 1 d . . . . . H2 H 1.4912 0.8950 0.6796 0.017 Uiso 1 1 calc R U . . . C8 C 1.1694(3) 0.60372(13) 0.54917(13) 0.0155(4) Uani 1 1 d . . . . . H8A H 1.2963 0.5984 0.5421 0.023 Uiso 1 1 calc R U . . . H8B H 1.1194 0.6323 0.4976 0.023 Uiso 1 1 calc R U . . . H8C H 1.1183 0.5447 0.5561 0.023 Uiso 1 1 calc R U . . . C14 C 0.5071(3) 0.44757(14) 0.64376(14) 0.0183(4) Uani 1 1 d . . . . . H14 H 0.3849 0.4582 0.6406 0.022 Uiso 1 1 calc R U . . . C16 C 0.7546(3) 0.35073(14) 0.62133(14) 0.0195(4) Uani 1 1 d . . . . . H16 H 0.7998 0.2951 0.6035 0.023 Uiso 1 1 calc R U . . . H1 H 1.187(4) 0.656(2) 0.750(2) 0.030(8) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.04155(17) 0.03088(13) 0.04171(14) -0.00995(11) -0.00304(13) -0.02018(12) Cl2 0.0259(3) 0.01146(19) 0.0227(2) 0.00157(19) 0.0037(2) -0.00293(18) N1 0.0113(8) 0.0125(7) 0.0146(7) 0.0029(6) -0.0013(7) -0.0011(6) C17 0.0151(10) 0.0143(8) 0.0193(9) 0.0008(8) 0.0040(8) 0.0001(8) C7 0.0074(9) 0.0109(8) 0.0138(8) 0.0011(7) -0.0010(7) -0.0001(7) N4 0.0103(8) 0.0136(7) 0.0187(8) 0.0069(6) -0.0010(6) 0.0005(7) C10 0.0101(8) 0.0126(8) 0.0154(8) 0.0012(7) 0.0009(8) 0.0003(8) C9 0.0100(9) 0.0101(8) 0.0196(9) -0.0004(7) -0.0008(8) 0.0004(7) N7 0.0111(8) 0.0124(8) 0.0354(10) 0.0002(8) 0.0065(7) -0.0006(7) O8 0.0192(9) 0.0194(7) 0.0600(12) 0.0076(9) 0.0050(8) 0.0096(7) O9 0.0235(9) 0.0244(8) 0.0352(9) -0.0129(7) 0.0073(8) -0.0047(7) C5 0.0119(10) 0.0156(8) 0.0155(8) 0.0015(7) -0.0025(7) -0.0009(7) C6 0.0095(9) 0.0118(8) 0.0126(8) 0.0005(7) 0.0022(7) 0.0002(7) C12 0.0133(9) 0.0120(8) 0.0137(8) 0.0028(7) 0.0013(7) -0.0017(8) C4 0.0162(10) 0.0142(9) 0.0147(8) 0.0034(7) 0.0011(8) 0.0027(8) C11 0.0173(11) 0.0261(11) 0.0250(10) 0.0139(9) -0.0017(9) 0.0001(9) C13 0.0142(10) 0.0136(8) 0.0162(9) 0.0032(7) 0.0012(7) -0.0007(7) C3 0.0178(10) 0.0105(8) 0.0143(9) -0.0012(7) 0.0050(8) -0.0001(7) C15 0.0266(12) 0.0169(9) 0.0164(9) 0.0009(7) -0.0010(9) -0.0102(9) C1 0.0122(9) 0.0130(8) 0.0129(8) 0.0001(7) 0.0001(7) 0.0014(7) C2 0.0142(10) 0.0145(8) 0.0139(8) -0.0020(7) 0.0005(7) -0.0014(7) C8 0.0168(10) 0.0136(9) 0.0163(8) -0.0017(7) 0.0009(8) 0.0008(8) C14 0.0168(10) 0.0196(10) 0.0186(9) 0.0055(8) -0.0021(8) -0.0050(8) C16 0.0254(12) 0.0138(9) 0.0192(9) -0.0012(8) 0.0049(9) -0.0015(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br1 C15 1.898(2) . ? Cl2 C3 1.743(2) . ? N1 C7 1.461(2) . ? N1 N4 1.450(2) . ? C17 C12 1.397(3) . ? C17 C16 1.385(3) . ? C7 C9 1.572(3) . ? C7 C6 1.518(3) . ? C7 C8 1.540(3) . ? N4 C10 1.488(3) . ? N4 C11 1.459(3) . ? C10 C9 1.544(3) . ? C10 C12 1.515(3) . ? C9 N7 1.506(3) . ? N7 O8 1.226(3) . ? N7 O9 1.221(3) . ? C5 C6 1.397(3) . ? C5 C4 1.395(3) . ? C6 C1 1.391(3) . ? C12 C13 1.395(3) . ? C4 C3 1.382(3) . ? C13 C14 1.389(3) . ? C3 C2 1.385(3) . ? C15 C14 1.386(3) . ? C15 C16 1.386(4) . ? C1 C2 1.389(3) . ? 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 N4 N1 C7 102.49(15) . . ? C16 C17 C12 120.5(2) . . ? N1 C7 C9 103.46(15) . . ? N1 C7 C6 111.30(16) . . ? N1 C7 C8 109.68(16) . . ? C6 C7 C9 114.41(15) . . ? C6 C7 C8 110.06(16) . . ? C8 C7 C9 107.66(16) . . ? N1 N4 C10 107.26(14) . . ? N1 N4 C11 109.31(17) . . ? C11 N4 C10 112.79(17) . . ? N4 C10 C9 103.82(16) . . ? N4 C10 C12 112.82(16) . . ? C12 C10 C9 113.01(16) . . ? C10 C9 C7 103.59(16) . . ? N7 C9 C7 109.99(16) . . ? N7 C9 C10 109.34(16) . . ? O8 N7 C9 117.1(2) . . ? O9 N7 C9 118.02(18) . . ? O9 N7 O8 124.9(2) . . ? C4 C5 C6 120.78(19) . . ? C5 C6 C7 120.10(18) . . ? C1 C6 C7 120.98(17) . . ? C1 C6 C5 118.90(18) . . ? C17 C12 C10 122.25(19) . . ? C13 C12 C17 118.90(19) . . ? C13 C12 C10 118.85(18) . . ? C3 C4 C5 118.92(19) . . ? C14 C13 C12 121.1(2) . . ? C4 C3 Cl2 119.74(16) . . ? C4 C3 C2 121.26(18) . . ? C2 C3 Cl2 119.00(16) . . ? C14 C15 Br1 118.93(19) . . ? C16 C15 Br1 119.64(17) . . ? C16 C15 C14 121.4(2) . . ? C2 C1 C6 120.70(18) . . ? C3 C2 C1 119.34(19) . . ? C15 C14 C13 118.6(2) . . ? C17 C16 C15 119.4(2) . . ? 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 Br1 C15 C14 C13 178.45(15) . . . . ? Br1 C15 C16 C17 -179.16(16) . . . . ? Cl2 C3 C2 C1 177.94(15) . . . . ? N1 C7 C9 C10 -25.54(18) . . . . ? N1 C7 C9 N7 91.23(18) . . . . ? N1 C7 C6 C5 -167.47(18) . . . . ? N1 C7 C6 C1 13.8(3) . . . . ? N1 N4 C10 C9 26.33(19) . . . . ? N1 N4 C10 C12 149.03(16) . . . . ? C17 C12 C13 C14 -1.1(3) . . . . ? C7 N1 N4 C10 -43.67(19) . . . . ? C7 N1 N4 C11 -166.26(17) . . . . ? C7 C9 N7 O8 117.86(19) . . . . ? C7 C9 N7 O9 -60.4(2) . . . . ? C7 C6 C1 C2 -178.53(18) . . . . ? N4 N1 C7 C9 41.79(18) . . . . ? N4 N1 C7 C6 165.12(15) . . . . ? N4 N1 C7 C8 -72.85(19) . . . . ? N4 C10 C9 C7 -0.04(18) . . . . ? N4 C10 C9 N7 -117.26(17) . . . . ? N4 C10 C12 C17 -6.0(3) . . . . ? N4 C10 C12 C13 172.89(17) . . . . ? C10 C9 N7 O8 -129.0(2) . . . . ? C10 C9 N7 O9 52.7(2) . . . . ? C10 C12 C13 C14 179.89(18) . . . . ? C9 C7 C6 C5 -50.6(2) . . . . ? C9 C7 C6 C1 130.63(19) . . . . ? C9 C10 C12 C17 111.4(2) . . . . ? C9 C10 C12 C13 -69.7(2) . . . . ? C5 C6 C1 C2 2.7(3) . . . . ? C5 C4 C3 Cl2 -178.43(16) . . . . ? C5 C4 C3 C2 1.8(3) . . . . ? C6 C7 C9 C10 -146.80(16) . . . . ? C6 C7 C9 N7 -30.0(2) . . . . ? C6 C5 C4 C3 1.0(3) . . . . ? C6 C1 C2 C3 0.0(3) . . . . ? C12 C17 C16 C15 0.3(3) . . . . ? C12 C10 C9 C7 -122.61(17) . . . . ? C12 C10 C9 N7 120.17(19) . . . . ? C12 C13 C14 C15 1.2(3) . . . . ? C4 C5 C6 C7 178.03(18) . . . . ? C4 C5 C6 C1 -3.2(3) . . . . ? C4 C3 C2 C1 -2.3(3) . . . . ? C11 N4 C10 C9 146.75(17) . . . . ? C11 N4 C10 C12 -90.6(2) . . . . ? C8 C7 C9 C10 90.54(17) . . . . ? C8 C7 C9 N7 -152.69(16) . . . . ? C8 C7 C6 C5 70.7(2) . . . . ? C8 C7 C6 C1 -108.0(2) . . . . ? C14 C15 C16 C17 -0.2(3) . . . . ? C16 C17 C12 C10 179.33(19) . . . . ? C16 C17 C12 C13 0.4(3) . . . . ? C16 C15 C14 C13 -0.5(3) . . . . ? _shelx_res_file ; TITL C17H17O2N3ClBr_0m in P212121 #19 CELL 0.56086 7.6512 15.1137 15.3781 90 90 90 ZERR 4 0.0005 0.0008 0.0009 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 Cl Br UNIT 68 68 12 8 4 4 L.S. 4 0 0 PLAN 20 TEMP -173.15 REM reset to P212121 #19 BOND MORE -1 CONF fmap 2 53 acta REM C:/work/Structures/Service/KAJ/2013_10_21/C17H17O2N3ClBr_0m.hkl WGHT 0.029100 0.291800 FVAR 0.16485 BR1 6 0.422612 0.276977 0.578563 11.00000 0.04155 0.03088 = 0.04171 -0.00995 -0.00304 -0.02018 CL2 5 1.364314 1.038201 0.582853 11.00000 0.02586 0.01146 = 0.02274 0.00157 0.00368 -0.00293 N1 3 1.210695 0.619941 0.706624 11.00000 0.01126 0.01248 = 0.01459 0.00289 -0.00131 -0.00109 C17 1 0.865942 0.416273 0.651092 11.00000 0.01514 0.01431 = 0.01934 0.00079 0.00403 0.00013 AFIX 43 H17 2 0.988190 0.405525 0.653390 11.00000 -1.20000 AFIX 0 C7 1 1.128993 0.659917 0.630236 11.00000 0.00737 0.01088 = 0.01380 0.00107 -0.00103 -0.00011 N4 3 1.102121 0.542835 0.721756 11.00000 0.01030 0.01358 = 0.01870 0.00694 -0.00102 0.00047 C10 1 0.916984 0.571235 0.711652 11.00000 0.01011 0.01263 = 0.01544 0.00123 0.00092 0.00027 AFIX 13 H10 2 0.871784 0.591647 0.769275 11.00000 -1.20000 AFIX 0 C9 1 0.927948 0.651277 0.649496 11.00000 0.00998 0.01011 = 0.01960 -0.00036 -0.00078 0.00040 AFIX 13 H9 2 0.860311 0.640329 0.594903 11.00000 -1.20000 AFIX 0 N7 3 0.863393 0.732849 0.695731 11.00000 0.01112 0.01242 = 0.03537 0.00019 0.00652 -0.00064 O8 4 0.752014 0.777240 0.658518 11.00000 0.01924 0.01937 = 0.05995 0.00760 0.00504 0.00955 O9 4 0.928259 0.751131 0.766028 11.00000 0.02349 0.02439 = 0.03525 -0.01294 0.00732 -0.00471 C5 1 1.105229 0.809605 0.558086 11.00000 0.01191 0.01556 = 0.01549 0.00154 -0.00246 -0.00091 AFIX 43 H5 2 1.009339 0.787362 0.525494 11.00000 -1.20000 AFIX 0 C6 1 1.191724 0.754206 0.616669 11.00000 0.00947 0.01183 = 0.01259 0.00046 0.00225 0.00021 C12 1 0.800006 0.498086 0.677767 11.00000 0.01332 0.01204 = 0.01368 0.00284 0.00129 -0.00168 C4 1 1.157990 0.897218 0.546869 11.00000 0.01617 0.01416 = 0.01471 0.00336 0.00113 0.00265 AFIX 43 H4 2 1.097724 0.934963 0.507613 11.00000 -1.20000 AFIX 0 C11 1 1.139360 0.507190 0.807926 11.00000 0.01729 0.02614 = 0.02499 0.01395 -0.00173 0.00005 AFIX 137 H11A 2 1.264475 0.494198 0.812732 11.00000 -1.50000 H11B 2 1.072210 0.452703 0.816721 11.00000 -1.50000 H11C 2 1.106416 0.550719 0.852224 11.00000 -1.50000 AFIX 0 C13 1 0.620034 0.512436 0.674419 11.00000 0.01419 0.01365 = 0.01618 0.00322 0.00123 -0.00075 AFIX 43 H13 2 0.573914 0.567498 0.693427 11.00000 -1.20000 AFIX 0 C3 1 1.299347 0.928212 0.593790 11.00000 0.01783 0.01048 = 0.01434 -0.00118 0.00504 -0.00007 C15 1 0.576445 0.367045 0.617814 11.00000 0.02660 0.01694 = 0.01641 0.00090 -0.00104 -0.01024 C1 1 1.337295 0.786403 0.660637 11.00000 0.01220 0.01304 = 0.01294 0.00006 0.00007 0.00145 AFIX 43 H1A 2 1.400204 0.748530 0.698731 11.00000 -1.20000 AFIX 0 C2 1 1.391677 0.873364 0.649439 11.00000 0.01424 0.01445 = 0.01385 -0.00203 0.00046 -0.00143 AFIX 43 H2 2 1.491198 0.894995 0.679648 11.00000 -1.20000 AFIX 0 C8 1 1.169430 0.603720 0.549170 11.00000 0.01680 0.01357 = 0.01626 -0.00168 0.00090 0.00084 AFIX 137 H8A 2 1.296303 0.598449 0.542127 11.00000 -1.50000 H8B 2 1.119398 0.632257 0.497645 11.00000 -1.50000 H8C 2 1.118323 0.544689 0.556148 11.00000 -1.50000 AFIX 0 C14 1 0.507090 0.447570 0.643758 11.00000 0.01684 0.01965 = 0.01856 0.00548 -0.00209 -0.00498 AFIX 43 H14 2 0.384868 0.458176 0.640636 11.00000 -1.20000 AFIX 0 C16 1 0.754554 0.350728 0.621332 11.00000 0.02542 0.01376 = 0.01923 -0.00125 0.00486 -0.00154 AFIX 43 H16 2 0.799801 0.295080 0.603489 11.00000 -1.20000 AFIX 0 H1 2 1.187172 0.656182 0.750017 11.00000 0.02975 HKLF 4 REM C17H17O2N3ClBr_0m in P212121 #19 REM R1 = 0.0299 for 5324 Fo > 4sig(Fo) and 0.0361 for all 6006 data REM 223 parameters refined using 0 restraints END WGHT 0.0291 0.2913 REM Highest difference peak 0.700, deepest hole -0.801, 1-sigma level 0.066 Q1 1 0.5025 0.2656 0.5561 11.00000 0.05 0.70 Q2 1 1.1601 0.7802 0.5810 11.00000 0.05 0.43 Q3 1 0.3729 0.3156 0.5584 11.00000 0.05 0.38 Q4 1 1.0252 0.6527 0.6372 11.00000 0.05 0.32 Q5 1 0.2785 0.2769 0.5782 11.00000 0.05 0.31 Q6 1 1.3661 0.8206 0.6418 11.00000 0.05 0.31 Q7 1 0.5849 0.4792 0.6567 11.00000 0.05 0.31 Q8 1 0.7055 0.5000 0.6651 11.00000 0.05 0.29 Q9 1 1.2294 0.9068 0.5777 11.00000 0.05 0.29 Q10 1 0.6508 0.3468 0.6340 11.00000 0.05 0.28 Q11 1 0.3381 0.2585 0.5621 11.00000 0.05 0.27 Q12 1 1.3384 0.9581 0.5826 11.00000 0.05 0.26 Q13 1 0.7742 0.3923 0.6343 11.00000 0.05 0.26 Q14 1 0.3384 0.4586 0.6596 11.00000 0.05 0.25 Q15 1 0.8463 0.4583 0.6762 11.00000 0.05 0.25 Q16 1 1.3171 0.9046 0.6356 11.00000 0.05 0.25 Q17 1 0.9382 0.6165 0.6828 11.00000 0.05 0.25 Q18 1 1.4705 1.0400 0.5827 11.00000 0.05 0.25 Q19 1 1.0130 0.5592 0.7207 11.00000 0.05 0.25 Q20 1 0.5218 0.2422 0.6130 11.00000 0.05 0.25 REM The information below was added by Olex2. REM REM R1 = 0.0299 for 5324 Fo > 4sig(Fo) and 0.0361 for all 27814 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.70, deepest hole -0.80 REM Mean Shift 0, Max Shift 0. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0361 REM R1_gt = 0.0299 REM wR_ref = 0.0701 REM GOOF = 1.056 REM Shift_max = 0 REM Shift_mean = 0 REM Reflections_all = 27814 REM Reflections_gt = 5324 REM Parameters = n/a REM Hole = -0.80 REM Peak = 0.70 REM Flack = n/a ; loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 1 0 0 -0.04 0.04 -1 0 0 0.05 0.06 -1 0 0 0 0.05 1 0 0 0.04 0.06 2 0 0 -0.29 0.14 2 0 0 -0.42 0.15 -2 0 0 -0.11 0.15 -2 0 0 -0.33 0.15 -3 0 0 -0.12 0.15 3 0 0 -0.22 0.17 3 0 0 -0.15 0.15 -3 0 0 0.24 0.17 -4 0 0 532.07 34.33 4 0 0 498.66 31.66 4 0 0 522.79 34.34 -4 0 0 525.8 31.67 -5 0 0 -0.12 0.23 -5 0 0 -0.24 0.25 5 0 0 -0.15 0.24 5 0 0 0.17 0.29 6 0 0 79.53 5.34 6 0 0 79.78 5.86 -6 0 0 88.27 5.35 -6 0 0 86.32 5.84 7 0 0 0.17 0.45 7 0 0 0 0.38 -7 0 0 0.49 0.4 8 0 0 0.08 0.43 8 0 0 0.56 0.55 9 0 0 -0.02 0.61 9 0 0 0.1 0.55 10 0 0 0.66 0.65 10 0 0 1.2 0.8 11 0 0 0.04 0.7 0 1 0 -0.19 0.01 0 -1 0 -0.19 0.01 0 -1 0 -0.2 0.01 -1 1 0 202.18 12.6 1 1 0 203.16 13.73 -1 -1 0 200.05 13.72 -1 -1 0 205.06 12.58 1 -1 0 209.64 12.71 -1 1 0 201.23 13.61 1 1 0 213.09 12.67 1 -1 0 211.54 13.74 -2 -1 0 223.22 14.88 2 1 0 225.45 14.89 2 -1 0 220.49 13.73 -2 1 0 236.69 13.73 2 -1 0 225.9 14.89 2 1 0 216.18 13.72 -2 1 0 228.91 14.88 -2 -1 0 224.23 13.73 -3 1 0 36.95 2.28 3 -1 0 35.24 2.49 -3 -1 0 35.55 2.49 -3 1 0 35.19 2.48 3 1 0 33.13 2.48 3 -1 0 33.93 2.27 3 1 0 33.76 2.26 -3 -1 0 36.23 2.27 -4 1 0 14.5 1.16 4 -1 0 13.25 1.16 -4 -1 0 15.2 1.06 4 1 0 12.86 1.16 4 -1 0 13.6 1.04 4 1 0 12.69 1.03 -4 -1 0 13.82 1.15 -4 1 0 14.87 1.05 5 -1 0 14.02 1.17 5 1 0 16.23 1.2 -5 -1 0 14.71 1.31 5 -1 0 14.24 1.33 -5 1 0 16.3 1.33 -5 1 0 15.72 1.19 5 1 0 15.32 1.34 -5 -1 0 15.25 1.18 6 1 0 0.06 0.38 6 -1 0 0.33 0.36 -6 -1 0 0.24 0.35 -6 1 0 0.62 0.41 -6 1 0 0.66 0.35 6 1 0 0.21 0.34 6 -1 0 0.68 0.45 -6 -1 0 0.61 0.35 7 -1 0 0.11 0.42 7 1 0 -0.2 0.37 7 -1 0 0.02 0.42 -7 -1 0 0.22 0.38 7 1 0 -0.18 0.43 8 1 0 7.52 0.94 8 -1 0 8.62 1.02 8 1 0 6.05 1.05 8 -1 0 6.56 1.07 9 1 0 1.37 0.74 9 -1 0 2.43 0.79 9 -1 0 2.18 0.7 9 1 0 2.3 0.67 10 1 0 0.09 0.71 10 -1 0 -0.25 0.63 10 1 0 0.13 0.59 10 -1 0 -0.05 0.62 11 -1 0 0.19 0.71 11 1 0 0.27 0.72 0 2 0 106.29 7.62 0 2 0 139.72 8.29 0 -2 0 127.55 8.3 0 -2 0 122.59 7.65 1 -2 0 363.38 21.89 -1 2 0 364.68 23.82 1 2 0 362.04 21.92 1 -2 0 344.12 23.77 -1 -2 0 357.36 21.94 1 2 0 352.75 23.79 -1 2 0 360.39 21.98 1 -2 0 341.24 23.75 -1 -2 0 377.65 23.88 -2 2 0 52.25 3.46 2 2 0 50.88 3.17 2 -2 0 50.88 3.46 -2 2 0 52.21 3.18 2 2 0 49.2 3.46 -2 -2 0 50.77 3.18 -2 -2 0 51.65 3.47 2 -2 0 49.07 3.18 -3 -2 0 2.46 0.38 -3 -2 0 2.62 0.33 3 2 0 2.02 0.37 -3 2 0 2.74 0.39 3 2 0 2.48 0.33 3 -2 0 2.34 0.39 -3 2 0 2.7 0.34 3 -2 0 2.21 0.33 4 -2 0 11.16 1 4 2 0 10.22 0.86 -4 -2 0 12.05 0.89 -4 2 0 11.58 0.98 4 -2 0 10.39 0.87 -4 2 0 11.42 0.87 4 2 0 10.8 0.99 -4 -2 0 10.35 0.96 5 -2 0 9.11 0.88 5 2 0 9.75 0.99 5 2 0 9.99 0.88 -5 2 0 10.34 0.96 -5 -2 0 9.75 0.97 -5 2 0 9.41 0.87 5 -2 0 9.96 0.99 -5 -2 0 10.34 0.87 6 2 0 119.48 7.79 -6 2 0 132.22 7.82 6 -2 0 120.03 7.81 -6 -2 0 123.83 8.5 6 2 0 118.72 8.52 6 -2 0 123.01 8.54 -6 2 0 123.89 8.49 -6 -2 0 131.64 7.82 7 2 0 34.51 2.8 7 -2 0 33.47 2.5 -7 -2 0 37.61 2.5 7 2 0 36.29 2.49 7 -2 0 33.51 2.79 8 -2 0 37.43 3.04 8 2 0 36.92 2.65 8 2 0 37.24 3.03 8 -2 0 36.43 2.69 9 2 0 0.43 0.65 9 -2 0 0.31 0.63 9 -2 0 0.53 0.57 9 2 0 0.66 0.59 10 -2 0 1.89 0.88 10 2 0 1.74 0.73 10 2 0 1.09 0.84 10 -2 0 1.17 0.68 11 2 0 5.4 1.03 0 3 0 -0.42 0.05 0 -3 0 -0.22 0.06 0 -3 0 -0.33 0.06 0 3 0 -0.37 0.05 0 -3 0 -0.39 0.04 1 3 0 50.79 2.95 -1 3 0 49.24 2.96 -1 3 0 44.16 3.19 1 -3 0 47.96 3.21 -1 3 0 45.97 3.2 1 -3 0 49.65 2.96 -1 -3 0 50.19 2.95 1 -3 0 49.14 2.97 1 -3 0 47.04 3.19 1 3 0 44.14 3.21 -1 -3 0 48.08 3.22 2 -3 0 10.84 0.81 -2 -3 0 12.1 0.9 -2 3 0 11.62 0.81 2 -3 0 10.96 0.89 -2 -3 0 12.02 0.8 2 3 0 11.56 0.9 2 3 0 11.09 0.79 -2 3 0 12.07 0.89 3 3 0 1.5 0.26 3 3 0 1.08 0.27 -3 3 0 1.65 0.27 3 -3 0 1.83 0.29 3 -3 0 1.77 0.33 -3 -3 0 1.58 0.3 -3 3 0 1.35 0.3 -3 -3 0 1.13 0.23 -4 3 0 200.08 13.54 -4 -3 0 212.02 13.57 -4 3 0 216.8 12.49 -4 -3 0 212.63 12.48 4 3 0 199.29 12.46 4 -3 0 195.19 12.48 4 3 0 186.13 13.54 4 -3 0 201.22 13.56 -5 -3 0 0.02 0.23 -5 3 0 0.23 0.27 5 3 0 0.23 0.28 5 -3 0 0.04 0.29 -5 -3 0 0.03 0.28 5 -3 0 0.01 0.32 5 3 0 0.47 0.33 -5 3 0 0.03 0.27 -6 3 0 70.82 4.31 -6 3 0 67.2 4.7 -6 -3 0 67.57 4.72 -6 -3 0 67.78 4.3 6 -3 0 65.5 4.73 6 -3 0 62 4.3 6 3 0 66.83 4.29 6 3 0 60.85 4.7 7 -3 0 -0.2 0.43 7 3 0 0 0.45 -7 -3 0 0.22 0.37 7 3 0 0.12 0.38 7 -3 0 0.2 0.42 8 -3 0 42.11 3.09 8 3 0 42.94 3.06 8 -3 0 42.92 3.45 8 3 0 46.96 3.49 9 3 0 -0.2 0.54 9 -3 0 -0.64 0.53 9 -3 0 -0.3 0.51 9 3 0 0.3 0.65 10 -3 0 16.12 1.73 10 3 0 17.42 1.71 10 -3 0 18.23 2.05 10 3 0 19.02 2.1 11 3 0 3.35 0.89 0 -4 0 580.83 37.83 0 4 0 612.49 37.87 0 -4 0 569.94 34.96 0 -4 0 566.95 37.88 0 4 0 534.24 34.96 -1 -4 0 139.66 8.28 1 4 0 125.48 8.99 -1 4 0 139.14 8.97 1 -4 0 134.63 8.97 -1 4 0 130.1 8.97 1 -4 0 147.61 8.3 1 4 0 135.11 8.27 1 -4 0 132.69 8.98 1 -4 0 134.98 8.3 -1 -4 0 138.7 9.01 -2 4 0 39.74 2.87 2 -4 0 40.72 2.89 2 -4 0 41.52 2.86 2 4 0 41.72 2.9 -2 -4 0 44.29 2.65 -2 -4 0 44.55 2.91 2 -4 0 40.22 2.65 2 4 0 41.7 2.63 -2 4 0 44.14 2.65 3 -4 0 53.8 3.84 -3 -4 0 58.12 3.52 -3 4 0 58.52 3.53 -3 -4 0 55.51 3.85 -3 4 0 55.55 3.83 3 4 0 53.21 3.5 3 4 0 54.72 3.85 3 -4 0 56.17 3.53 -4 4 0 41.89 2.68 4 -4 0 39.53 2.95 4 4 0 40.62 2.66 -4 -4 0 43.14 2.96 4 -4 0 39.45 2.69 -4 4 0 40.25 2.92 -4 -4 0 41.17 2.68 4 4 0 42.05 2.96 5 4 0 67.37 4.22 5 4 0 63.74 4.64 5 -4 0 66.13 4.66 5 -4 0 59.64 4.23 -5 4 0 66.16 4.62 -5 -4 0 67.03 4.24 -5 4 0 69.44 4.24 -5 -4 0 67.8 4.65 6 4 0 18.33 1.45 6 -4 0 18.72 1.68 -6 4 0 19.85 1.64 6 4 0 17.58 1.67 -6 -4 0 20.23 1.48 6 -4 0 18.21 1.49 -6 4 0 21.41 1.5 7 -4 0 2.72 0.61 -7 -4 0 3.98 0.65 7 -4 0 4.25 0.81 7 4 0 2.86 0.72 7 4 0 4.06 0.67 8 4 0 2.25 0.59 8 -4 0 1.47 0.65 8 -4 0 1.69 0.59 8 4 0 2.45 0.76 9 4 0 5.56 0.91 9 -4 0 5.99 1.14 9 4 0 4.89 1.09 9 -4 0 5.09 0.89 10 -4 0 -0.08 0.74 10 -4 0 0.53 0.64 10 4 0 0.43 0.61 10 4 0 0.4 0.77 11 4 0 7.54 1.15 0 -5 0 0.01 0.09 0 5 0 -0.04 0.09 0 -5 0 -0.01 0.07 0 5 0 -0.02 0.08 0 -5 0 -0.02 0.07 -1 -5 0 19.04 1.19 -1 -5 0 17.81 1.33 1 5 0 19.42 1.18 1 5 0 18.18 1.32 1 -5 0 18.73 1.31 -1 5 0 17.16 1.29 -1 5 0 19.48 1.29 1 -5 0 18.75 1.29 1 -5 0 17.67 1.21 -1 5 0 17.94 1.22 1 -5 0 19.34 1.21 -2 5 0 238.36 13.44 -2 -5 0 228.41 13.43 2 -5 0 210.99 14.57 2 -5 0 218.04 13.46 2 -5 0 208.13 13.44 -2 5 0 227.85 14.56 2 5 0 207.29 14.58 2 5 0 228.36 13.42 -2 -5 0 219.44 14.59 2 -5 0 213.84 14.54 3 -5 0 141.82 9.58 -3 -5 0 146.74 8.86 3 5 0 140.69 9.65 -3 -5 0 144.96 9.65 3 -5 0 142.36 9.64 3 5 0 147.39 8.85 -3 5 0 143.71 8.86 -3 5 0 150.84 9.62 3 -5 0 136.98 8.87 -4 -5 0 75.84 4.51 4 -5 0 73.55 4.86 4 -5 0 66.65 4.91 4 5 0 69.76 4.93 -4 -5 0 71.19 4.93 4 5 0 70.81 4.48 4 -5 0 68 4.51 -4 5 0 69.53 4.89 -4 5 0 74.28 4.51 -5 5 0 57.52 3.58 -5 5 0 55.64 3.91 -5 -5 0 59.7 3.96 -5 -5 0 56.74 3.59 5 5 0 51.98 3.55 5 -5 0 53.93 3.94 5 -5 0 52.73 3.59 5 5 0 52.25 3.93 6 5 0 5.09 0.67 -6 5 0 4.62 0.72 6 5 0 4.56 0.75 6 -5 0 3.93 0.63 -6 -5 0 5.69 0.71 6 -5 0 5.46 0.85 7 5 0 13.08 1.47 7 -5 0 13.66 1.31 7 5 0 15.29 1.27 -7 -5 0 15.61 1.29 7 -5 0 13.39 1.48 8 5 0 1.58 0.71 8 -5 0 0.95 0.66 8 -5 0 2.06 0.64 8 5 0 1.59 0.55 9 -5 0 2.09 0.82 9 5 0 3.18 0.75 9 5 0 3.1 0.91 9 -5 0 3.12 0.75 10 -5 0 1.95 0.75 10 5 0 2.76 0.78 10 -5 0 2.79 1 11 5 0 5 1.03 0 -6 0 292.39 17.03 0 -6 0 272.94 18.4 0 -6 0 267.87 18.37 0 6 0 289.68 18.35 0 6 0 265.16 17.01 -1 6 0 38.77 2.49 1 6 0 39.03 2.29 1 6 0 36.53 2.52 -1 -6 0 37.38 2.3 -1 6 0 34.94 2.5 -1 6 0 35.39 2.34 1 -6 0 36.2 2.51 1 -6 0 37.27 2.32 -1 -6 0 33.78 2.54 1 -6 0 37.7 2.49 1 -6 0 37.23 2.33 2 6 0 23.33 1.5 -2 -6 0 22.82 1.69 -2 -6 0 23.89 1.52 2 -6 0 24.46 1.64 -2 6 0 23.85 1.65 2 -6 0 23.46 1.54 2 -6 0 22.56 1.68 2 6 0 21.17 1.68 -2 6 0 24.53 1.53 2 -6 0 21.66 1.54 3 -6 0 34.95 2.53 3 6 0 37.2 2.33 -3 6 0 38.24 2.35 -3 -6 0 35.55 2.6 3 6 0 34.21 2.59 3 -6 0 37.36 2.6 -3 -6 0 36.07 2.35 -3 6 0 36.63 2.56 3 -6 0 35.98 2.37 4 6 0 0.97 0.27 -4 -6 0 1.49 0.36 -4 6 0 0.66 0.31 4 6 0 0.95 0.38 4 -6 0 1.11 0.3 4 -6 0 1.03 0.32 4 -6 0 1.31 0.39 -4 -6 0 1.41 0.32 -4 6 0 1.26 0.31 -5 6 0 12.79 1.07 -5 -6 0 13.59 1.08 5 6 0 12.87 1.24 -5 6 0 12.95 1.18 5 -6 0 14.44 1.14 5 -6 0 11.99 1.07 -5 -6 0 13.46 1.22 5 -6 0 12.5 1.23 5 6 0 12.7 1.05 6 6 0 2 0.46 6 -6 0 2.1 0.6 -6 6 0 2.94 0.61 6 6 0 2.65 0.63 6 -6 0 2.08 0.51 -6 -6 0 2.63 0.5 7 6 0 15.76 1.6 7 6 0 16.03 1.33 7 -6 0 14.98 1.6 -7 -6 0 16.44 1.36 7 -6 0 15.14 1.4 8 -6 0 23.87 1.97 8 6 0 24.53 1.89 8 -6 0 22.7 2.16 8 6 0 24.49 2.22 9 6 0 2.58 0.85 9 -6 0 2.42 0.74 9 -6 0 2.45 0.86 9 6 0 2.14 0.65 10 -6 0 0.59 0.83 10 6 0 0.36 0.63 10 -6 0 0.3 0.71 11 6 0 6.65 1.11 0 7 0 3.54 0.34 1 -7 0 19.66 1.32 -1 7 0 20.24 1.32 1 -7 0 18.57 1.35 1 7 0 19.31 1.35 -1 -7 0 17.44 1.38 -1 7 0 17.1 1.33 1 7 0 19.23 1.21 1 -7 0 19.33 1.25 -1 -7 0 19.15 1.22 -1 7 0 18.24 1.28 1 -7 0 18.2 1.24 2 -7 0 77.3 5.2 2 7 0 75.41 5.25 -2 -7 0 78.3 5.28 -2 -7 0 82.37 4.82 -2 7 0 79.14 5.22 -2 7 0 71.4 5.21 2 -7 0 75.12 5.25 2 7 0 82.25 4.79 2 -7 0 75.74 4.84 2 -7 0 79.31 4.85 3 -7 0 70.78 5.03 3 -7 0 73.91 4.64 3 7 0 66.85 5.02 -3 -7 0 75.41 4.61 -3 7 0 74.39 4.99 -3 7 0 81.23 4.61 3 -7 0 69.5 4.62 3 7 0 73.97 4.58 -3 -7 0 72.95 5.04 3 -7 0 74.1 4.97 4 -7 0 2.73 0.51 4 7 0 3.49 0.57 4 -7 0 2.73 0.43 4 -7 0 3.92 0.51 -4 -7 0 3.18 0.45 -4 7 0 3.98 0.47 -4 7 0 3.79 0.54 4 7 0 2.87 0.41 -4 -7 0 3.38 0.54 5 -7 0 119.35 8.79 -5 7 0 135.71 8.76 -5 7 0 132.8 8.06 -5 -7 0 132.67 8.81 -5 -7 0 134.01 8.07 5 -7 0 133.56 8.71 5 7 0 123.93 8.81 5 -7 0 123.29 8.08 5 7 0 125.67 8.03 -6 7 0 116.74 7.47 6 -7 0 101.4 7.5 -6 -7 0 112.78 6.87 6 7 0 111.87 6.83 6 7 0 105.47 7.51 6 -7 0 100.12 6.86 7 7 0 21.48 2.03 7 7 0 23.19 1.74 7 -7 0 19.67 1.78 7 -7 0 23.39 2.05 -7 -7 0 24.93 1.79 8 7 0 0.71 0.61 8 -7 0 0.77 0.56 8 7 0 0.01 0.45 8 -7 0 0.16 0.55 -8 -7 0 0.7 0.49 9 -7 0 16.72 1.98 9 7 0 19.88 2.05 9 7 0 19.68 1.68 9 -7 0 17.3 1.73 10 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8 12 0 6.49 1.17 9 -12 0 0.03 0.76 10 -12 0 1.92 1.1 0 -13 0 0.64 0.29 0 -13 0 0.63 0.21 0 -13 0 0.77 0.25 0 13 0 0.39 0.28 -1 -13 0 1.16 0.27 1 -13 0 1.93 0.29 1 -13 0 1.82 0.36 -1 13 0 1.78 0.41 -1 -13 0 1.73 0.4 1 13 0 1.47 0.33 1 -13 0 1.77 0.36 -1 13 0 1.79 0.37 -1 -13 0 1.81 0.3 1 -13 0 1.77 0.39 1 13 0 1.93 0.33 -2 -13 0 1.4 0.41 2 -13 0 1.88 0.35 2 13 0 1.74 0.31 -2 13 0 1.25 0.37 2 13 0 1.71 0.35 -2 -13 0 1.41 0.31 2 -13 0 1.43 0.4 2 -13 0 1.47 0.35 3 -13 0 64.87 4.22 3 -13 0 63.83 4.63 -3 13 0 71.08 4.51 3 13 0 64.48 4.54 3 13 0 67.77 4.13 3 -13 0 61.07 4.24 -3 -13 0 66.31 4.2 4 -13 0 30.48 2.37 4 13 0 31.6 2.01 -4 13 0 32.21 2.22 4 -13 0 29.36 2.13 4 -13 0 27.88 2.13 4 13 0 27.85 2.29 -4 -13 0 29.16 2.07 5 -13 0 0.66 0.45 5 13 0 1.05 0.53 -5 -13 0 1.1 0.41 5 -13 0 0.05 0.45 5 13 0 0.67 0.36 -5 13 0 1.12 0.45 5 -13 0 0.57 0.4 6 13 0 0.13 0.55 6 13 0 -0.24 0.35 -6 13 0 -0.24 0.44 6 -13 0 -0.01 0.51 6 -13 0 0.21 0.48 6 -13 0 0.25 0.47 7 -13 0 1.4 0.66 7 -13 0 1.56 0.75 7 13 0 1.72 0.76 8 -13 0 8.3 1.34 8 13 0 8.34 1.32 9 -13 0 3.9 1.15 0 14 0 22.5 1.63 0 -14 0 21.83 1.5 0 -14 0 22.87 1.67 1 -14 0 16.32 1.22 1 14 0 15.93 1.22 -1 -14 0 16.19 1.16 1 14 0 17.03 1.26 -1 14 0 16.07 1.29 1 -14 0 15.85 1.32 -1 -14 0 16.48 1.23 -1 14 0 15.02 1.3 1 -14 0 17.32 1.15 -2 14 0 0.31 0.32 -2 -14 0 1.08 0.3 2 -14 0 0.57 0.32 2 -14 0 0.99 0.4 2 -14 0 0.58 0.27 2 14 0 0.73 0.28 2 14 0 1.48 0.34 -3 -14 0 0.93 0.32 3 -14 0 0.74 0.41 3 -14 0 0.88 0.4 -3 14 0 1.31 0.35 3 14 0 0.88 0.38 3 14 0 1.27 0.3 3 -14 0 1.02 0.34 4 14 0 1.46 0.35 4 -14 0 2.1 0.52 -4 14 0 1.14 0.4 4 -14 0 1.24 0.53 4 -14 0 1.05 0.43 4 14 0 1.86 0.51 -4 -14 0 1.69 0.41 5 -14 0 8.54 0.99 5 -14 0 6.95 1.05 5 14 0 9.29 0.84 5 14 0 8.59 1.05 5 -14 0 7.29 0.95 -5 14 0 8.34 0.99 6 -14 0 38.14 2.7 6 -14 0 37.57 2.99 6 14 0 33.77 2.89 7 14 0 2.62 0.84 7 -14 0 2.43 0.83 7 -14 0 2.48 0.75 0 -15 0 2.03 0.38 0 15 0 0.89 0.36 -1 15 0 3.83 0.58 1 15 0 3.65 0.49 1 15 0 3.1 0.49 -1 -15 0 3.34 0.43 1 -15 0 3.84 0.51 1 -15 0 3 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7.98 1 -12 3 48.19 2.93 -1 -12 -3 40.53 3.37 1 -12 3 46.49 3.24 1 -12 3 53.43 3.2 -1 -12 -3 46.32 3 -1 12 3 39.68 3.09 1 -12 3 45.8 2.97 -1 12 3 45.97 3.28 1 12 -3 45.29 3.15 -1 -12 3 46.54 2.93 1 -12 -3 49.86 2.99 -1 -12 3 46.19 3.15 -1 -12 3 43.02 3.23 1 -12 -3 46.09 3.28 1 12 3 53.56 3.29 1 12 3 48.81 3.04 -2 12 3 13.87 1.21 -2 -12 -3 13.88 1.07 2 -12 3 13.97 1.02 2 12 -3 16.22 1.04 2 -12 3 14.97 1.18 -2 12 3 14.31 1.22 2 -12 3 13.98 1.06 2 -12 3 15.28 1.07 2 -12 -3 12.7 1.1 2 12 3 13.6 1.19 -2 12 -3 13.64 1.05 2 -12 -3 12.57 1.04 -2 -12 3 13.36 0.98 2 12 3 12.97 1.03 -2 -12 3 12.97 1.12 2 -12 -3 13.2 1.21 -3 12 3 37.26 2.46 -3 12 3 29.56 2.51 3 12 -3 34.76 2.18 -3 -12 -3 32.76 2.31 3 -12 3 33.03 2.31 3 -12 3 31.17 2.52 3 12 -3 31.36 2.41 3 -12 3 31.58 2.28 -3 -12 3 36.11 2.51 -3 12 -3 35.34 2.43 3 12 3 38.42 2.27 3 -12 -3 36.34 2.38 3 -12 -3 37.56 2.35 3 12 3 34.46 2.57 3 -12 -3 34.6 2.6 -3 -12 3 34.12 2.24 4 -12 3 0.3 0.37 4 -12 3 0.42 0.32 4 12 -3 0.41 0.35 -4 12 3 0.48 0.37 4 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