#------------------------------------------------------------------------------ #$Date: 2024-04-11 03:52:19 +0300 (Thu, 11 Apr 2024) $ #$Revision: 291170 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/98/7159888.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7159888 loop_ _publ_author_name 'Lukoyanov, Alexander A.' 'Aksenova, Svetlana' 'Tabolin, Andrey' 'Sukhorukov, Alexey Yu.' _publ_section_title ; 3-Halo-5,6-dihydro-4H-1,2-oxazine N-oxides as synthetic equivalents of unsaturated nitrile oxides in the [3+2]-cycloaddition with arynes. Synthesis of substituted 3-vinyl-1,2-benzisoxazoles ; _journal_name_full 'Organic & Biomolecular Chemistry' _journal_paper_doi 10.1039/D4OB00391H _journal_year 2024 _chemical_formula_moiety 'C15 H10 Cl N O' _chemical_formula_sum 'C15 H10 Cl N O' _chemical_formula_weight 255.69 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-03-04 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-03-04 deposited with the CCDC. 2024-04-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.6480(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.37990(10) _cell_length_b 13.7636(3) _cell_length_c 11.7474(2) _cell_measurement_reflns_used 9931 _cell_measurement_temperature 100 _cell_measurement_theta_max 30.58 _cell_measurement_theta_min 2.28 _cell_volume 1192.74(4) _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 100.00 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker Quest D8' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0225 _diffrn_reflns_av_unetI/netI 0.0175 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 15544 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.995 _diffrn_reflns_theta_min 2.280 _exptl_absorpt_coefficient_mu 0.305 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6811 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1034 before and 0.0384 after correction. The Ratio of minimum to maximum transmission is 0.9129. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.424 _exptl_crystal_description prism _exptl_crystal_F_000 528 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _refine_diff_density_max 0.337 _refine_diff_density_min -0.279 _refine_diff_density_rms 0.059 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 163 _refine_ls_number_reflns 3168 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.038 _refine_ls_R_factor_all 0.0334 _refine_ls_R_factor_gt 0.0314 _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^)+(0.0390P)^2^+0.5323P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0796 _refine_ls_wR_factor_ref 0.0815 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2982 _reflns_number_total 3168 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ob00391h2.cif _cod_data_source_block al332 _cod_database_code 7159888 _shelxl_version_number 2014/6 _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. ; _shelx_estimated_absorpt_t_max 0.914 _shelx_estimated_absorpt_t_min 0.863 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C15(H15), C6(H6), C14(H14), C11(H11), C4(H4), C12(H12), C3(H3), C5(H5) 2.b X=CH2 refined with riding coordinates: C9(H9A,H9B) ; _shelx_res_file ; TITL full__a.res in P2(1)/c REM Old TITL full_ in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.117, Rweak 0.004, Alpha 0.016, Orientation as input REM Formula found by SHELXT: C14 N O2 Cl CELL 0.71073 7.3799 13.7636 11.7474 90 91.648 90 ZERR 4 0.0001 0.0003 0.0002 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl N O UNIT 60 40 4 4 4 L.S. 10 PLAN 1 SIZE 0.3 0.5 0.4 TEMP -173.15 CONF MORE -1 BOND $H fmap 2 acta OMIT -4 58 OMIT -6 9 10 OMIT 1 2 2 REM REM REM WGHT 0.039000 0.532300 FVAR 0.59429 CL1 3 0.434728 0.967963 0.643138 11.00000 0.03573 0.01714 = 0.01942 -0.00158 0.00161 -0.00689 O1 5 0.077599 0.434580 0.782660 11.00000 0.02302 0.02226 = 0.01724 0.00093 0.00683 0.00059 N1 4 0.128800 0.516092 0.717325 11.00000 0.01986 0.01919 = 0.01822 0.00121 0.00415 0.00066 C10 1 0.289636 0.655134 0.566119 11.00000 0.01151 0.01632 = 0.01438 0.00021 0.00071 0.00036 C7 1 0.198977 0.483217 0.623492 11.00000 0.01210 0.01715 = 0.01544 -0.00023 0.00007 0.00082 C2 1 0.121669 0.353316 0.723762 11.00000 0.01293 0.02149 = 0.01535 0.00085 0.00099 0.00020 C15 1 0.380514 0.680360 0.668040 11.00000 0.01476 0.01856 = 0.01451 0.00124 -0.00091 0.00156 AFIX 43 H15 2 0.412320 0.631060 0.721572 11.00000 -1.20000 AFIX 0 C8 1 0.252676 0.552427 0.534761 11.00000 0.01269 0.01594 = 0.01581 0.00088 -0.00062 0.00098 C1 1 0.201209 0.378405 0.621834 11.00000 0.01095 0.01717 = 0.01485 0.00148 -0.00018 -0.00070 C6 1 0.260681 0.304473 0.549376 11.00000 0.01399 0.01768 = 0.01586 0.00066 0.00087 -0.00043 AFIX 43 H6 2 0.318529 0.319427 0.480327 11.00000 -1.20000 AFIX 0 C14 1 0.424898 0.776329 0.692113 11.00000 0.01555 0.02066 = 0.01424 -0.00138 -0.00107 -0.00023 AFIX 43 H14 2 0.488172 0.792703 0.761028 11.00000 -1.20000 AFIX 0 C11 1 0.239276 0.729646 0.490393 11.00000 0.01504 0.01950 = 0.01434 0.00091 -0.00201 -0.00008 AFIX 43 H11 2 0.174751 0.713826 0.421740 11.00000 -1.20000 AFIX 0 C13 1 0.375592 0.848056 0.614145 11.00000 0.01805 0.01584 = 0.01708 -0.00148 0.00235 -0.00232 C4 1 0.146909 0.186500 0.683973 11.00000 0.01680 0.01862 = 0.02423 0.00571 -0.00241 -0.00249 AFIX 43 H4 2 0.127758 0.120269 0.702958 11.00000 -1.20000 AFIX 0 C12 1 0.281512 0.826059 0.513393 11.00000 0.01943 0.01770 = 0.01617 0.00288 -0.00020 0.00037 AFIX 43 H12 2 0.246783 0.875940 0.461299 11.00000 -1.20000 AFIX 0 C3 1 0.090034 0.258150 0.757598 11.00000 0.01576 0.02458 = 0.01851 0.00637 0.00049 -0.00233 AFIX 43 H3 2 0.032953 0.243215 0.826913 11.00000 -1.20000 AFIX 0 C5 1 0.232267 0.209212 0.581845 11.00000 0.01722 0.01733 = 0.02194 -0.00013 -0.00107 -0.00013 AFIX 43 H5 2 0.271253 0.158031 0.534128 11.00000 -1.20000 AFIX 0 C9 1 0.262617 0.522410 0.426774 11.00000 0.02744 0.01886 = 0.01583 0.00040 -0.00002 0.00122 AFIX 93 H9A 2 0.235165 0.456872 0.407667 11.00000 -1.20000 H9B 2 0.297127 0.566639 0.369218 11.00000 -1.20000 AFIX 0 HKLF 4 REM full__a.res in P2(1)/c REM R1 = 0.0314 for 2982 Fo > 4sig(Fo) and 0.0334 for all 3168 data REM 163 parameters refined using 0 restraints END WGHT 0.0390 0.5323 REM Highest difference peak 0.337, deepest hole -0.279, 1-sigma level 0.059 Q1 1 0.3212 0.6692 0.6206 11.00000 0.05 0.34 ; _shelx_res_checksum 98727 _shelx_hkl_file ; -1 0 0 79.09 1.90 1 0 0 79.39 1.90 1 0 0 79.69 1.80 -1 0 0 76.39 1.80 -3 0 0 521.95 11.90 3 0 0 545.85 11.70 3 0 0 528.65 11.80 4 0 0 0.80 0.30 -4 0 0 1.10 0.30 -4 0 0 0.90 0.30 5 0 0 2.60 0.40 5 0 0 3.30 0.50 6 0 0 1295.67 28.40 7 0 0 128.49 3.90 8 0 0 20.50 1.40 -8 0 0 21.30 1.60 -9 0 0 8.30 1.20 9 0 0 6.40 1.00 -10 0 0 1.70 0.80 1 -1 0 16.50 0.60 -1 -1 0 16.80 0.40 -1 -1 0 14.90 0.50 -1 -1 0 15.80 0.50 -1 1 0 16.10 0.50 -1 1 0 17.20 0.50 1 1 0 16.20 0.50 -1 1 0 15.80 0.60 -2 -1 0 5074.29 116.49 2 -1 0 5048.79 109.79 2 -1 0 5114.59 110.19 -3 -1 0 0.30 0.20 3 -1 0 0.20 0.20 -3 1 0 0.20 0.20 -3 1 0 0.30 0.20 3 1 0 0.30 0.10 3 1 0 0.00 0.10 -4 -1 0 35.90 1.50 4 -1 0 36.80 1.40 -4 -1 0 36.40 1.40 -4 1 0 37.20 1.50 4 1 0 36.40 1.30 4 1 0 37.50 1.40 5 -1 0 38.70 1.60 5 -1 0 39.20 1.50 5 1 0 37.70 1.50 6 -1 0 -0.80 0.20 6 -1 0 -0.10 0.30 6 1 0 0.00 0.30 7 -1 0 0.90 0.40 7 1 0 1.50 0.50 -8 -1 0 85.69 3.40 8 1 0 89.29 3.20 -8 1 0 92.89 3.40 -9 -1 0 0.40 0.50 -9 1 0 0.20 0.50 9 1 0 0.20 0.50 -10 -1 0 5.30 1.10 -10 1 0 6.60 1.20 -10 1 0 8.70 1.30 0 -2 0 8.70 0.30 0 -2 0 7.90 0.40 0 2 0 8.20 0.40 0 2 0 8.70 0.30 -1 -2 0 30.60 0.90 1 -2 0 30.50 0.90 -1 -2 0 28.80 0.90 1 -2 0 30.20 1.00 1 2 0 31.80 0.90 1 2 0 29.80 0.90 -1 2 0 27.80 0.90 -1 2 0 28.30 1.00 -2 -2 0 468.75 10.00 -2 -2 0 461.75 10.20 2 -2 0 463.25 10.30 -2 -2 0 456.55 10.10 -2 2 0 458.05 10.20 2 2 0 462.45 10.20 -2 2 0 476.15 10.20 -2 2 0 453.65 10.40 -3 -2 0 259.67 6.00 -3 -2 0 262.47 6.20 3 -2 0 260.47 6.30 -3 -2 0 260.57 6.10 -3 2 0 263.07 6.10 3 2 0 277.87 6.20 -3 2 0 265.97 6.40 4 -2 0 1.80 0.40 4 -2 0 2.00 0.40 4 2 0 1.80 0.30 5 -2 0 11.80 0.90 5 -2 0 12.10 0.80 -5 -2 0 13.30 0.80 5 2 0 14.40 0.90 6 -2 0 2.70 0.60 6 2 0 3.10 0.60 7 2 0 24.90 1.40 -7 2 0 22.20 1.40 -8 -2 0 113.49 4.20 8 2 0 118.29 3.80 -8 2 0 114.29 3.90 -9 -2 0 26.70 1.90 -9 2 0 23.30 1.60 9 2 0 25.70 1.70 -9 2 0 24.50 1.80 -10 2 0 1.30 0.70 10 2 0 2.10 0.80 -10 2 0 1.00 0.70 0 -3 0 0.10 0.10 0 -3 0 0.00 0.10 0 3 0 0.00 0.10 0 3 0 0.10 0.10 1 -3 0 159.78 3.80 -1 -3 0 163.98 3.40 -1 -3 0 148.49 3.60 1 -3 0 162.08 3.80 -1 -3 0 157.88 3.80 -1 3 0 149.59 3.80 -1 3 0 160.98 3.90 1 3 0 157.88 3.40 1 3 0 147.89 3.70 2 -3 0 237.18 5.50 -2 -3 0 233.58 5.50 -2 -3 0 225.38 5.30 -2 -3 0 227.08 4.90 2 -3 0 232.88 5.30 -2 3 0 224.98 5.40 2 3 0 236.78 5.30 -2 3 0 219.38 5.50 2 3 0 216.48 5.30 -3 -3 0 10.50 0.60 -3 -3 0 9.30 0.40 3 -3 0 10.00 0.70 -3 -3 0 10.60 0.70 -3 3 0 9.50 0.60 3 3 0 10.30 0.60 -3 3 0 9.00 0.60 -4 -3 0 0.90 0.20 4 -3 0 0.50 0.30 4 3 0 1.30 0.30 -4 3 0 1.40 0.40 -5 -3 0 53.39 1.90 5 -3 0 55.79 2.20 5 3 0 60.09 2.10 -5 3 0 59.19 2.20 6 -3 0 143.59 4.30 -6 3 0 141.79 4.30 6 3 0 142.49 4.10 7 -3 0 15.40 1.20 7 3 0 16.50 1.10 -7 3 0 16.30 1.30 -7 3 0 16.30 1.10 -8 -3 0 6.40 1.10 -8 3 0 7.50 1.10 8 3 0 8.50 1.10 -8 3 0 6.80 1.00 -9 -3 0 40.40 2.40 -9 3 0 33.90 1.90 9 3 0 36.90 2.00 -9 3 0 33.40 2.20 -10 -3 0 1.40 0.70 10 3 0 0.30 0.60 -10 3 0 0.70 0.80 -10 3 0 1.30 0.70 0 -4 0 2036.40 67.69 -1 -4 0 43.70 1.10 1 -4 0 42.40 1.50 1 -4 0 47.40 1.50 -1 -4 0 44.70 1.60 -1 -4 0 41.40 1.30 -1 4 0 40.50 1.40 1 4 0 43.20 1.40 1 4 0 42.60 1.10 -1 4 0 42.50 1.50 1 4 0 43.70 1.30 2 -4 0 58.19 1.90 2 -4 0 60.59 1.80 -2 -4 0 56.99 1.80 -2 -4 0 59.49 1.70 -2 4 0 58.19 1.90 2 4 0 59.99 1.80 -2 4 0 56.29 1.90 -2 4 0 56.19 1.40 2 4 0 57.49 1.70 3 -4 0 328.47 7.70 -3 -4 0 303.07 6.80 -3 -4 0 305.77 7.30 -3 4 0 324.77 7.90 3 4 0 316.77 7.30 3 4 0 306.47 7.40 -4 -4 0 69.49 1.90 4 -4 0 71.59 2.50 4 4 0 69.29 2.20 -4 4 0 68.19 2.40 5 -4 0 37.90 1.80 -5 -4 0 35.70 1.30 5 4 0 37.90 1.60 -5 4 0 36.30 1.70 6 -4 0 332.27 8.30 -6 -4 0 305.07 7.60 -6 4 0 314.87 8.20 -6 4 0 325.07 7.80 6 4 0 320.67 8.00 7 -4 0 32.10 2.00 -7 4 0 31.20 1.60 -7 4 0 32.60 1.90 7 4 0 34.20 1.70 -8 -4 0 7.20 1.20 -8 4 0 7.90 1.20 -8 4 0 7.60 0.90 -9 -4 0 69.99 3.30 -9 4 0 70.79 3.30 9 4 0 68.49 2.90 -9 4 0 66.19 2.80 -10 -4 0 34.00 2.40 10 4 0 30.10 2.00 -10 4 0 32.70 2.00 -10 4 0 32.40 2.30 -1 -5 0 162.68 4.10 -1 -5 0 160.28 3.70 1 -5 0 155.88 4.10 1 -5 0 162.58 4.10 1 5 0 163.88 3.90 -1 5 0 156.88 4.10 1 5 0 151.38 4.00 1 5 0 159.18 3.60 -1 5 0 159.78 4.20 2 -5 0 5.60 0.50 2 -5 0 4.20 0.40 -2 -5 0 5.30 0.40 -2 5 0 4.10 0.60 2 5 0 4.70 0.40 2 5 0 4.10 0.40 3 -5 0 0.30 0.30 -3 5 0 0.40 0.10 -3 5 0 0.50 0.10 -3 5 0 0.20 0.20 3 5 0 0.30 0.20 3 5 0 0.40 0.20 4 -5 0 1109.29 24.40 -4 -5 0 1104.89 23.30 -4 5 0 1081.79 24.40 4 5 0 1092.89 24.00 5 -5 0 143.99 4.30 -5 -5 0 141.69 3.50 -5 5 0 140.79 3.70 -5 5 0 140.29 4.30 5 5 0 144.39 4.10 6 -5 0 192.28 5.60 -6 5 0 192.38 5.00 -6 5 0 190.48 5.60 6 5 0 197.08 5.30 -7 -5 0 0.80 0.40 7 -5 0 0.60 0.50 -7 5 0 1.00 0.60 7 5 0 0.20 0.30 -7 5 0 0.10 0.30 -8 -5 0 1.80 0.80 8 5 0 5.90 1.00 -8 5 0 2.70 0.70 -8 5 0 3.70 0.90 -9 -5 0 48.80 2.80 -9 5 0 48.50 2.30 9 5 0 49.99 2.40 -9 5 0 49.40 2.80 -10 -5 0 183.18 6.40 -10 5 0 178.28 5.50 -10 5 0 184.28 6.40 10 5 0 183.68 5.70 0 -6 0 1713.03 68.79 0 -6 0 1611.94 67.59 1 -6 0 370.46 8.00 1 -6 0 381.16 8.70 -1 -6 0 396.56 8.30 -1 6 0 384.16 9.00 1 6 0 367.16 8.60 1 6 0 371.86 8.30 -1 6 0 377.26 8.80 1 6 0 355.36 8.70 -2 -6 0 431.66 9.30 2 -6 0 446.16 10.20 -2 6 0 419.96 10.30 2 6 0 429.16 10.10 2 6 0 452.15 10.00 3 -6 0 0.10 0.20 -3 6 0 0.70 0.10 3 6 0 0.20 0.20 -3 6 0 0.30 0.10 3 6 0 0.30 0.20 -3 6 0 0.10 0.30 4 -6 0 77.29 2.80 4 6 0 80.19 2.60 -4 6 0 75.29 2.10 -4 6 0 78.49 2.80 -4 6 0 75.69 2.00 5 -6 0 5.80 0.80 -5 6 0 5.10 0.40 -5 6 0 5.20 0.60 -5 6 0 5.10 0.90 5 6 0 5.40 0.70 -6 -6 0 28.40 0.90 6 -6 0 25.70 1.60 6 6 0 29.70 1.60 -6 6 0 28.30 1.20 -6 6 0 27.70 1.70 7 -6 0 189.68 5.80 -7 -6 0 191.48 4.60 7 6 0 194.28 5.50 -7 6 0 188.88 6.00 -7 6 0 193.68 5.10 -8 -6 0 36.30 2.30 -8 6 0 37.10 1.70 8 6 0 37.00 2.00 -8 6 0 35.90 2.30 -9 -6 0 30.90 2.20 -9 6 0 33.70 2.40 9 6 0 33.80 2.00 -10 -6 0 2.20 0.90 -10 6 0 2.20 1.20 -10 6 0 2.40 0.70 10 6 0 1.10 0.80 0 -7 0 0.20 0.20 0 -7 0 0.10 0.10 0 7 0 0.30 0.20 0 7 0 0.20 0.20 -1 -7 0 498.65 10.80 1 -7 0 494.35 10.50 1 -7 0 482.55 11.20 1 7 0 485.35 10.80 -1 7 0 507.05 11.60 1 7 0 495.15 11.10 1 7 0 473.45 11.30 -2 -7 0 503.35 10.70 2 -7 0 497.25 11.60 2 7 0 502.55 11.40 2 7 0 486.85 10.70 2 7 0 501.15 11.60 -2 7 0 511.85 11.90 3 -7 0 326.47 8.20 3 7 0 343.67 8.10 3 7 0 329.37 8.00 -3 7 0 319.97 8.40 4 -7 0 27.70 1.50 -4 7 0 26.60 0.80 -4 7 0 25.90 1.60 4 7 0 27.50 1.40 -4 7 0 29.50 0.80 4 7 0 25.40 1.30 5 -7 0 129.99 4.10 -5 7 0 120.39 4.10 -5 7 0 125.59 3.10 5 7 0 125.99 3.80 -5 7 0 118.99 3.20 6 -7 0 61.69 2.70 -6 7 0 60.09 2.80 -6 7 0 69.49 2.60 -6 7 0 65.19 2.10 6 7 0 61.79 2.50 -7 -7 0 9.80 1.30 7 -7 0 8.80 1.20 -7 7 0 9.50 1.40 -7 7 0 9.40 0.80 7 7 0 8.30 1.20 -8 -7 0 4.10 1.00 8 7 0 4.00 0.80 -8 7 0 4.90 0.70 -8 7 0 6.00 1.20 -9 -7 0 12.50 1.70 -9 7 0 13.90 1.10 9 7 0 12.00 1.30 -9 7 0 12.20 1.80 0 -8 0 57.79 1.90 0 -8 0 58.39 1.70 0 8 0 58.49 2.20 0 8 0 55.99 1.90 0 8 0 59.79 2.00 -1 -8 0 39.70 1.30 1 -8 0 37.10 1.00 1 -8 0 35.50 1.50 1 8 0 38.20 1.30 -1 8 0 36.40 1.70 1 8 0 36.40 1.60 1 8 0 37.00 1.50 -2 -8 0 5.20 0.30 2 -8 0 5.40 0.70 2 8 0 4.80 0.70 2 8 0 5.40 0.70 2 8 0 3.80 0.30 -2 8 0 5.70 0.90 3 -8 0 115.19 3.70 -3 8 0 117.59 3.90 3 8 0 123.69 3.60 3 8 0 115.39 3.60 4 -8 0 33.30 1.80 -4 8 0 35.80 1.90 4 8 0 34.50 1.60 4 8 0 31.90 1.60 5 -8 0 39.40 2.00 -5 8 0 40.00 1.10 -5 8 0 36.50 1.10 5 8 0 38.30 1.80 -5 8 0 40.70 2.20 6 -8 0 19.00 1.50 -6 8 0 15.00 1.50 6 8 0 18.70 1.30 -6 8 0 19.00 0.80 -7 -8 0 13.30 1.30 7 -8 0 15.30 1.40 -7 8 0 13.10 1.40 7 8 0 15.60 1.30 -7 8 0 12.90 0.80 -8 -8 0 20.20 1.70 -8 8 0 20.50 1.10 8 8 0 21.50 1.60 -8 8 0 16.00 1.70 -9 -8 0 60.39 3.30 9 8 0 62.79 2.90 -9 8 0 61.59 2.20 -9 8 0 62.79 3.50 0 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25.00 1.30 2 -10 0 90.19 3.10 -2 -10 0 90.79 2.90 -2 10 0 91.09 3.40 2 10 0 87.29 2.30 2 10 0 93.19 3.20 2 10 0 86.99 3.00 -3 -10 0 40.60 1.80 3 -10 0 38.70 1.90 3 10 0 32.30 1.70 3 10 0 36.50 1.80 -3 10 0 38.60 2.10 4 -10 0 11.80 1.20 -4 -10 0 14.20 1.10 -4 10 0 12.80 1.30 4 10 0 12.50 1.10 5 -10 0 57.09 2.70 -5 -10 0 61.19 2.70 5 10 0 61.99 2.60 5 10 0 57.89 2.50 -6 -10 0 52.19 2.60 6 -10 0 52.39 2.60 6 10 0 50.39 2.40 -6 10 0 48.70 2.80 -7 -10 0 1.80 0.70 7 -10 0 3.50 0.90 -7 10 0 4.10 1.00 7 10 0 1.90 0.70 -8 10 0 5.00 1.20 8 10 0 4.40 0.90 -9 -10 0 1.70 0.90 -9 10 0 -0.30 1.00 9 10 0 0.30 0.70 0 -11 0 0.60 0.20 0 -11 0 0.70 0.30 0 11 0 0.20 0.30 0 11 0 0.40 0.40 1 -11 0 29.60 1.50 1 -11 0 27.20 0.90 -1 -11 0 30.30 1.30 -1 -11 0 25.90 1.20 1 -11 0 27.90 0.80 -1 11 0 29.70 1.80 1 11 0 27.30 1.20 1 11 0 30.80 1.70 1 11 0 30.80 1.50 -1 11 0 29.90 1.60 -2 -11 0 6.90 0.80 2 -11 0 6.80 1.00 2 11 0 7.80 0.50 2 11 0 8.90 0.90 2 11 0 8.00 1.10 -2 11 0 7.70 1.10 -3 -11 0 923.11 20.30 3 -11 0 903.51 20.50 3 11 0 855.51 20.30 -3 11 0 880.31 20.90 -4 -11 0 4.20 0.80 4 -11 0 3.20 0.70 -4 11 0 5.50 1.60 4 11 0 3.40 0.70 4 11 0 3.20 0.70 5 -11 0 22.80 1.70 -5 -11 0 28.80 1.80 5 11 0 24.40 1.60 5 11 0 23.00 1.60 -5 11 0 21.90 1.80 6 -11 0 131.39 4.80 -6 -11 0 124.79 4.60 6 11 0 132.59 4.50 -6 11 0 133.39 5.00 7 -11 0 1.50 0.70 -7 -11 0 2.30 0.90 7 11 0 3.30 0.80 -7 11 0 2.50 1.00 -8 -11 0 1.50 0.80 8 11 0 0.90 0.60 -8 11 0 0.70 0.90 0 -12 0 95.79 3.00 0 -12 0 88.49 2.50 0 12 0 94.79 3.50 0 12 0 90.79 3.20 1 -12 0 112.39 2.70 1 -12 0 117.29 2.80 -1 -12 0 111.39 3.20 1 -12 0 116.99 3.70 -1 -12 0 115.99 3.30 -1 12 0 115.99 3.80 1 12 0 119.29 3.80 1 12 0 114.39 3.90 -1 12 0 121.29 4.20 -2 -12 0 2.30 0.50 2 -12 0 3.90 0.70 2 12 0 2.50 0.60 2 12 0 3.80 0.70 -2 12 0 4.10 0.90 -3 -12 0 114.39 3.70 3 -12 0 110.79 3.90 -3 12 0 108.99 4.30 3 12 0 121.59 4.00 -4 -12 0 106.89 3.70 4 -12 0 99.89 3.80 4 12 0 95.39 3.60 -4 12 0 96.29 4.00 4 12 0 97.39 3.60 5 -12 0 101.09 3.90 -5 -12 0 94.69 3.70 5 12 0 93.39 3.70 -5 12 0 102.69 4.20 5 12 0 97.69 3.70 6 -12 0 41.60 2.40 -6 -12 0 46.30 2.50 -6 12 0 44.30 2.70 6 12 0 36.50 2.20 7 -12 0 3.90 1.00 -7 -12 0 3.70 0.90 -7 12 0 7.00 1.40 7 12 0 7.50 1.20 -8 -12 0 9.50 1.60 -8 12 0 11.00 1.80 8 12 0 9.60 1.40 0 -13 0 0.80 0.40 0 13 0 0.10 0.30 0 13 0 0.70 0.50 1 -13 0 127.79 2.90 -1 -13 0 124.09 3.60 -1 -13 0 127.29 3.60 1 -13 0 128.59 4.00 1 -13 0 126.19 3.00 1 13 0 131.29 4.20 1 13 0 132.39 4.40 -1 13 0 126.89 4.50 -1 13 0 135.29 4.20 -2 -13 0 14.50 1.10 2 -13 0 13.90 1.20 2 13 0 12.40 1.20 2 13 0 12.80 0.70 -2 13 0 14.60 1.40 2 13 0 14.40 1.30 3 -13 0 20.20 1.50 -3 -13 0 23.90 1.50 3 13 0 23.60 1.60 3 13 0 21.90 1.60 -3 13 0 23.10 1.80 4 -13 0 1.10 0.60 -4 -13 0 0.00 0.40 4 13 0 0.30 0.40 4 13 0 0.40 0.40 5 -13 0 17.30 1.50 -5 -13 0 17.70 1.50 5 13 0 17.40 1.50 -5 13 0 16.20 1.80 5 13 0 21.00 1.60 6 -13 0 16.00 1.60 -6 -13 0 15.50 1.50 -6 13 0 20.40 2.00 6 13 0 16.90 1.50 7 -13 0 27.30 2.10 -7 13 0 26.70 2.40 7 13 0 25.70 2.00 0 -14 0 78.49 2.80 0 -14 0 76.09 2.40 0 14 0 81.99 3.10 0 14 0 79.99 3.40 1 -14 0 140.79 4.30 -1 -14 0 131.59 3.80 -1 14 0 141.89 5.00 -1 14 0 139.69 4.50 1 14 0 138.69 4.50 1 14 0 142.89 4.80 2 -14 0 27.80 1.70 -2 -14 0 26.80 1.50 -2 14 0 29.70 1.80 2 14 0 27.10 1.80 -2 14 0 27.70 2.00 2 14 0 26.70 1.70 2 14 0 24.20 1.10 3 -14 0 6.00 1.00 -3 -14 0 3.60 0.90 3 14 0 2.30 0.70 3 14 0 2.60 0.80 -3 14 0 4.00 1.00 -4 -14 0 -0.30 0.50 4 -14 0 0.30 0.50 -4 14 0 1.20 0.70 4 14 0 -0.10 0.50 4 14 0 0.00 0.40 -5 -14 0 9.90 1.40 5 -14 0 7.70 1.20 5 14 0 7.60 1.20 5 14 0 9.00 1.30 -5 14 0 8.70 1.50 -6 -14 0 2.60 0.80 6 -14 0 1.90 0.90 -6 14 0 2.60 1.10 6 14 0 3.20 0.90 -7 -14 0 46.60 2.80 7 14 0 45.20 2.60 -7 14 0 39.10 3.60 0 -15 0 0.20 0.30 0 -15 0 0.70 0.40 0 15 0 -0.30 0.30 0 15 0 0.60 0.50 -1 -15 0 29.20 1.40 1 -15 0 30.50 1.70 1 15 0 33.70 2.00 1 15 0 32.30 2.10 -1 15 0 30.90 2.10 -1 15 0 32.60 1.90 2 -15 0 0.40 0.50 -2 -15 0 -0.10 0.40 2 15 0 0.30 0.50 2 15 0 0.00 0.40 -2 15 0 -0.40 0.40 -2 15 0 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1.60 0 -9 -14 9.00 1.70 0 9 -14 13.70 1.30 0 9 -14 14.50 1.60 0 9 -14 13.20 1.60 0 9 -14 13.90 1.90 -1 -9 -14 76.69 5.40 -1 -9 -14 75.99 3.50 -1 9 -14 74.79 2.80 -1 9 -14 67.89 3.50 -1 9 -14 72.49 3.60 -1 9 -14 71.49 3.40 -2 -9 -14 7.70 1.30 -2 -9 -14 6.70 1.50 -2 9 -14 7.40 1.40 -2 9 -14 8.50 1.50 -2 9 -14 7.60 1.20 -2 9 -14 6.20 0.90 -3 -9 -14 1.20 0.90 -3 -9 -14 2.20 0.90 -3 9 -14 2.90 1.00 -3 9 -14 1.70 1.10 2 -10 -14 25.40 2.40 2 -10 -14 23.20 2.40 2 10 -14 25.70 1.90 2 10 -14 25.70 1.80 2 10 -14 27.70 2.00 1 -10 -14 2.10 1.10 1 -10 -14 0.10 0.70 1 10 -14 1.50 0.80 1 10 -14 2.20 0.90 1 10 -14 1.20 0.70 0 -10 -14 9.10 1.50 0 -10 -14 7.00 1.50 0 10 -14 7.80 1.20 0 10 -14 9.30 1.50 0 10 -14 6.10 1.00 -1 -10 -14 5.70 1.20 -1 -10 -14 5.60 1.40 -1 10 -14 4.20 1.10 -1 10 -14 7.40 1.40 -1 10 -14 7.00 1.40 -1 10 -14 8.50 1.10 -2 -10 -14 -0.10 0.80 -2 -10 -14 -0.10 0.60 -2 10 -14 -0.20 0.60 -2 10 -14 0.50 0.80 -2 10 -14 -0.40 0.60 5 0 -15 0.80 0.80 5 0 -15 0.10 0.70 4 0 -15 0.70 1.20 4 0 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98.19 3.50 -1 -1 -15 96.19 4.20 -1 -1 -15 102.79 4.30 -1 1 -15 96.99 3.70 -1 1 -15 103.69 4.20 -1 1 -15 96.89 4.30 -2 -1 -15 148.39 4.80 -2 -1 -15 138.29 5.80 -2 1 -15 151.18 5.00 -2 1 -15 140.09 6.00 -2 1 -15 149.88 6.10 -3 -1 -15 16.60 2.00 -3 -1 -15 14.90 1.60 -3 -1 -15 12.10 1.60 -3 1 -15 16.60 1.70 -3 1 -15 16.60 1.70 -3 1 -15 15.70 1.80 -4 -1 -15 23.20 2.00 -4 -1 -15 26.80 2.10 -4 -1 -15 24.80 2.10 -4 1 -15 26.40 2.20 -4 1 -15 27.00 2.10 -4 1 -15 27.00 2.10 4 -2 -15 10.00 1.70 4 -2 -15 7.70 1.60 4 2 -15 6.20 1.20 4 2 -15 5.90 1.30 3 -2 -15 8.00 1.50 3 -2 -15 5.40 1.70 3 2 -15 8.50 1.20 3 2 -15 7.40 1.40 3 2 -15 7.30 1.50 2 -2 -15 43.30 2.70 2 2 -15 40.00 2.50 2 2 -15 38.90 2.10 1 -2 -15 0.70 0.70 1 -2 -15 -1.20 0.50 1 2 -15 0.90 0.50 1 2 -15 -0.70 0.50 1 2 -15 0.00 0.60 1 2 -15 0.70 0.70 0 -2 -15 6.60 1.30 0 -2 -15 8.00 1.50 0 -2 -15 7.60 0.90 0 2 -15 7.70 0.90 0 2 -15 9.70 1.60 0 2 -15 7.20 1.00 0 2 -15 6.20 1.20 -1 -2 -15 6.00 1.00 -1 -2 -15 4.70 1.10 -1 -2 -15 5.50 1.40 -1 2 -15 5.30 1.10 -1 2 -15 6.10 1.20 -1 2 -15 6.80 1.30 -2 -2 -15 0.80 1.20 -2 -2 -15 -0.50 0.70 -2 -2 -15 0.50 0.80 -2 2 -15 -0.10 0.70 -2 2 -15 1.30 0.80 -3 -2 -15 2.40 0.80 -3 -2 -15 2.90 1.00 -3 -2 -15 2.70 0.90 -3 2 -15 2.30 0.90 -3 2 -15 3.00 0.90 -3 2 -15 3.20 1.00 -4 -2 -15 26.70 2.10 -4 -2 -15 30.90 2.30 -4 -2 -15 30.30 2.30 -4 2 -15 31.00 2.30 -4 2 -15 28.90 2.30 -4 2 -15 31.40 2.20 4 -3 -15 21.80 2.20 4 -3 -15 22.20 2.20 4 3 -15 20.70 1.80 4 3 -15 19.50 2.00 3 -3 -15 91.29 6.00 3 -3 -15 81.49 4.10 3 3 -15 78.59 3.40 3 3 -15 80.49 3.80 3 3 -15 80.19 4.30 2 -3 -15 17.20 2.20 2 3 -15 12.90 1.70 2 3 -15 13.20 1.30 2 3 -15 12.30 2.80 1 -3 -15 8.50 1.40 1 -3 -15 9.00 1.70 1 3 -15 8.50 1.00 1 3 -15 9.50 1.60 1 3 -15 8.70 1.30 0 -3 -15 2.40 1.10 0 -3 -15 1.70 0.90 0 -3 -15 1.60 0.60 0 3 -15 2.90 0.80 0 3 -15 2.80 0.80 0 3 -15 1.50 0.90 0 3 -15 3.00 0.60 -1 -3 -15 6.90 1.00 -1 -3 -15 8.50 1.50 -1 3 -15 6.40 1.20 -1 3 -15 12.00 1.60 -1 3 -15 6.60 1.40 -2 -3 -15 37.20 2.50 -2 -3 -15 35.40 2.00 -2 3 -15 31.50 2.20 -2 3 -15 33.40 2.40 -3 -3 -15 87.09 3.90 -3 -3 -15 83.09 3.50 -3 -3 -15 85.79 3.90 -3 3 -15 82.79 3.80 -3 3 -15 85.89 4.40 -3 3 -15 89.79 3.90 -4 -3 -15 90.69 4.10 -4 -3 -15 98.69 4.30 -4 -3 -15 97.79 4.00 -4 3 -15 98.89 4.20 -4 3 -15 96.49 4.20 -4 3 -15 91.29 4.30 4 -4 -15 21.20 2.10 4 -4 -15 20.40 2.20 4 4 -15 19.10 1.90 4 4 -15 20.90 1.80 3 -4 -15 15.80 2.10 3 -4 -15 11.70 1.90 3 4 -15 12.20 1.50 3 4 -15 18.80 2.30 3 4 -15 17.00 1.70 2 -4 -15 11.80 2.80 2 4 -15 13.10 1.60 2 4 -15 11.50 1.30 2 4 -15 15.50 2.10 1 -4 -15 85.09 4.10 1 4 -15 87.79 3.20 1 4 -15 85.09 4.70 1 4 -15 81.19 3.70 1 4 -15 80.49 2.90 0 -4 -15 42.90 2.80 0 4 -15 41.00 2.80 0 4 -15 41.90 2.20 0 4 -15 42.00 1.90 0 4 -15 47.00 2.60 -1 -4 -15 4.70 0.90 -1 -4 -15 3.50 1.20 -1 -4 -15 3.10 0.90 -1 4 -15 4.20 1.10 -1 4 -15 2.60 0.90 -1 4 -15 4.20 0.60 -1 4 -15 5.10 1.10 -2 -4 -15 29.40 2.20 -2 -4 -15 28.80 2.60 -2 -4 -15 28.50 1.80 -2 4 -15 29.30 2.20 -2 4 -15 27.00 2.10 -2 4 -15 24.00 2.10 -3 -4 -15 0.30 0.70 -3 -4 -15 -0.30 0.70 -3 -4 -15 1.40 0.80 -3 4 -15 0.90 0.60 -3 4 -15 -0.10 0.90 -3 4 -15 1.40 0.90 -4 -4 -15 0.90 0.60 -4 4 -15 1.10 0.80 4 -5 -15 3.40 1.20 4 -5 -15 4.20 1.40 4 5 -15 5.40 1.20 3 -5 -15 13.10 2.00 3 -5 -15 15.80 2.20 3 5 -15 19.70 1.80 3 5 -15 18.10 1.60 2 -5 -15 -0.90 0.60 2 -5 -15 0.20 0.60 2 5 -15 0.00 0.70 2 5 -15 0.70 0.90 2 5 -15 -0.10 0.50 1 -5 -15 0.20 0.80 1 5 -15 1.50 0.70 1 5 -15 1.00 0.60 1 5 -15 0.60 0.60 0 -5 -15 12.40 1.70 0 5 -15 11.30 1.50 0 5 -15 13.20 1.10 0 5 -15 12.50 1.50 0 5 -15 12.50 1.90 -1 -5 -15 118.39 4.80 -1 -5 -15 113.89 3.70 -1 5 -15 117.99 4.90 -1 5 -15 115.19 4.40 -1 5 -15 117.79 3.50 -1 5 -15 120.59 6.30 -2 -5 -15 61.29 3.30 -2 -5 -15 56.19 3.10 -2 5 -15 63.09 3.80 -2 5 -15 57.09 3.10 -2 5 -15 60.69 3.00 -3 -5 -15 22.90 2.10 -3 -5 -15 25.20 2.10 -3 5 -15 21.70 2.60 -3 5 -15 26.20 2.10 -3 5 -15 22.50 2.10 3 -6 -15 42.90 3.10 3 -6 -15 46.30 3.00 3 6 -15 44.10 2.60 3 6 -15 46.20 2.60 2 -6 -15 63.19 3.60 2 -6 -15 65.09 3.50 2 6 -15 63.49 2.90 2 6 -15 60.49 3.10 2 6 -15 63.59 3.70 1 -6 -15 79.49 3.90 1 -6 -15 81.49 4.10 1 6 -15 84.29 3.20 1 6 -15 82.49 3.20 1 6 -15 78.99 4.60 1 6 -15 90.69 3.80 0 -6 -15 34.90 2.50 0 -6 -15 40.40 2.70 0 6 -15 33.20 2.20 0 6 -15 35.60 2.30 0 6 -15 34.40 3.00 0 6 -15 38.40 1.90 -1 -6 -15 -0.40 0.70 -1 -6 -15 0.80 0.60 -1 -6 -15 -0.20 0.60 -1 6 -15 -0.50 0.90 -1 6 -15 1.20 0.80 -1 6 -15 0.40 0.50 -1 6 -15 1.20 1.00 -2 -6 -15 1.50 0.80 -2 -6 -15 2.40 0.90 -2 6 -15 2.70 0.90 -2 6 -15 4.30 1.00 -3 -6 -15 36.00 2.50 -3 -6 -15 34.70 2.40 -3 6 -15 31.60 2.30 -3 6 -15 31.70 2.50 -3 6 -15 34.40 2.70 3 -7 -15 2.00 1.00 3 -7 -15 0.80 0.90 3 7 -15 1.60 0.70 3 7 -15 0.20 0.70 2 -7 -15 19.50 2.50 2 -7 -15 14.80 2.00 2 7 -15 23.60 1.90 2 7 -15 18.80 1.70 1 -7 -15 -0.20 0.70 1 -7 -15 -1.30 0.70 1 7 -15 -0.10 0.70 1 7 -15 -0.50 0.50 1 7 -15 0.20 0.70 1 7 -15 1.60 0.70 0 -7 -15 15.30 2.10 0 -7 -15 15.10 2.00 0 7 -15 14.90 1.30 0 7 -15 15.10 2.10 0 7 -15 15.80 1.80 -1 -7 -15 20.30 2.10 -1 -7 -15 21.00 1.90 -1 7 -15 21.70 1.90 -1 7 -15 23.40 1.40 -1 7 -15 21.30 1.80 -2 -7 -15 18.60 1.80 -2 -7 -15 21.80 2.00 -2 7 -15 20.00 2.00 -2 7 -15 20.30 1.70 2 -8 -15 16.90 2.30 2 -8 -15 15.60 2.10 2 8 -15 16.20 1.70 2 8 -15 15.90 1.50 1 -8 -15 31.90 2.60 1 -8 -15 33.60 2.50 1 8 -15 29.70 2.00 1 8 -15 34.70 2.60 1 8 -15 29.40 2.20 1 8 -15 31.70 2.00 0 -8 -15 51.99 3.30 0 -8 -15 58.49 3.20 0 8 -15 49.80 2.80 0 8 -15 55.39 2.50 0 8 -15 53.49 3.30 0 8 -15 49.80 3.10 -1 -8 -15 24.00 2.10 -1 -8 -15 26.90 2.40 -1 8 -15 21.80 1.80 -1 8 -15 23.40 2.10 -1 8 -15 26.80 1.70 -1 8 -15 27.80 2.70 3 0 -16 52.79 3.40 3 0 -16 58.29 3.40 2 0 -16 106.39 4.60 2 0 -16 103.19 4.90 1 0 -16 23.30 2.20 1 0 -16 29.30 2.30 0 0 -16 14.90 2.10 0 0 -16 11.40 1.70 -1 0 -16 0.80 0.70 -1 0 -16 0.40 0.60 -2 0 -16 9.90 1.60 -2 0 -16 8.50 1.30 -2 0 -16 8.90 1.50 3 -1 -16 4.10 1.10 3 -1 -16 3.60 1.30 3 1 -16 5.20 1.30 3 1 -16 3.60 0.90 3 1 -16 1.50 1.10 2 -1 -16 12.00 1.70 2 -1 -16 9.00 1.70 2 1 -16 8.70 1.20 2 1 -16 8.60 1.50 2 1 -16 7.20 1.50 1 -1 -16 5.10 1.40 1 -1 -16 3.20 1.10 1 1 -16 2.40 0.90 1 1 -16 5.80 1.40 0 -1 -16 -0.10 0.60 0 -1 -16 -0.30 0.60 0 1 -16 0.30 0.70 0 1 -16 0.00 0.70 0 1 -16 -0.20 0.80 -1 -1 -16 0.90 0.70 -1 -1 -16 1.80 0.90 -1 -1 -16 0.50 0.70 -1 1 -16 -0.30 0.70 -1 1 -16 0.60 0.70 -1 1 -16 1.10 0.90 -2 -1 -16 8.60 1.50 -2 -1 -16 9.00 1.50 -2 -1 -16 9.00 1.30 -2 1 -16 10.80 1.60 -2 1 -16 11.70 1.50 -2 1 -16 8.10 1.50 3 -2 -16 52.29 3.40 3 -2 -16 57.39 3.40 3 2 -16 50.79 3.10 3 2 -16 54.49 2.70 3 2 -16 57.89 3.60 2 -2 -16 64.29 3.70 2 -2 -16 66.69 3.60 2 2 -16 59.39 3.30 2 2 -16 65.29 3.70 2 2 -16 65.09 2.90 1 -2 -16 1.00 0.80 1 -2 -16 1.00 0.80 1 2 -16 0.30 0.70 1 2 -16 0.20 0.80 1 2 -16 1.40 0.60 0 -2 -16 76.69 3.90 0 -2 -16 85.79 4.00 0 2 -16 76.09 3.70 0 2 -16 77.69 4.00 -1 -2 -16 0.90 0.90 -1 -2 -16 1.10 0.70 -1 -2 -16 1.90 0.80 -1 2 -16 0.00 0.80 -1 2 -16 1.30 0.80 -1 2 -16 3.10 1.00 -2 -2 -16 14.80 1.90 -2 -2 -16 11.10 1.60 -2 -2 -16 12.70 1.40 -2 2 -16 12.00 1.50 -2 2 -16 13.00 1.70 -2 2 -16 11.60 1.70 3 -3 -16 62.99 3.70 3 -3 -16 59.19 3.50 3 3 -16 61.89 3.80 3 3 -16 54.79 3.20 3 3 -16 63.29 3.00 2 -3 -16 2.60 1.00 2 -3 -16 1.30 0.90 2 3 -16 0.80 0.80 2 3 -16 1.10 0.70 2 3 -16 1.10 0.70 1 -3 -16 2.80 1.10 1 -3 -16 3.60 1.20 1 3 -16 3.90 1.20 1 3 -16 6.40 1.00 1 3 -16 4.90 1.20 0 -3 -16 34.60 2.40 0 -3 -16 32.80 2.40 0 3 -16 31.40 2.50 0 3 -16 30.90 2.30 0 3 -16 32.60 1.60 -1 -3 -16 16.50 2.10 -1 -3 -16 10.90 1.70 -1 -3 -16 12.00 1.30 -1 3 -16 14.90 1.60 -1 3 -16 12.70 1.90 -1 3 -16 14.60 1.60 -2 -3 -16 23.90 1.80 -2 -3 -16 26.00 2.20 -2 -3 -16 23.40 2.10 -2 3 -16 27.30 2.20 -2 3 -16 28.10 2.20 -2 3 -16 25.60 2.20 2 -4 -16 2.80 1.10 2 -4 -16 1.00 0.80 2 4 -16 1.30 1.10 2 4 -16 1.00 0.90 2 4 -16 2.20 0.80 1 -4 -16 9.10 1.60 1 -4 -16 9.80 1.50 1 4 -16 8.10 1.70 1 4 -16 8.10 1.40 1 4 -16 8.50 1.10 0 -4 -16 0.10 0.60 0 -4 -16 0.80 0.80 0 4 -16 0.60 0.80 0 4 -16 -0.40 0.70 0 4 -16 0.70 0.90 -1 -4 -16 -0.20 0.80 -1 -4 -16 -0.60 0.70 -1 -4 -16 -0.10 0.70 -1 4 -16 -0.60 0.70 -1 4 -16 0.10 0.80 -1 4 -16 0.30 0.80 -2 -4 -16 12.10 1.80 -2 -4 -16 13.70 1.90 -2 -4 -16 14.00 1.60 -2 4 -16 13.10 1.80 -2 4 -16 13.40 1.70 -2 4 -16 13.00 1.80 2 -5 -16 86.29 4.30 2 -5 -16 80.89 4.10 2 5 -16 80.59 3.40 2 5 -16 81.49 4.40 2 5 -16 80.89 3.80 1 -5 -16 32.10 2.50 1 -5 -16 29.60 2.40 1 5 -16 25.70 2.10 1 5 -16 27.70 2.40 1 5 -16 24.60 1.70 0 -5 -16 0.50 0.70 0 -5 -16 0.50 0.80 0 5 -16 1.10 0.60 0 5 -16 0.80 0.80 0 5 -16 1.40 0.70 0 5 -16 0.40 0.90 -1 -5 -16 141.89 5.60 -1 -5 -16 147.49 5.80 -1 5 -16 141.79 5.70 -1 5 -16 138.79 5.10 -1 5 -16 153.38 5.50 1 -6 -16 1.30 0.90 0 -6 -16 3.60 1.10 0 -6 -16 4.10 1.10 0 6 -16 2.10 0.90 0 6 -16 2.30 1.00 0 6 -16 2.30 0.70 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 41411 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 Cl1 Cl 0.43473(4) 0.96796(2) 0.64314(2) 0.02408(9) Uani 1 1 d . . . . . O1 O 0.07760(11) 0.43458(6) 0.78266(6) 0.02072(17) Uani 1 1 d . . . . . N1 N 0.12880(12) 0.51609(7) 0.71732(8) 0.01902(18) Uani 1 1 d . . . . . C10 C 0.28964(13) 0.65513(7) 0.56612(8) 0.01407(18) Uani 1 1 d . . . . . C7 C 0.19898(13) 0.48322(7) 0.62349(8) 0.01490(18) Uani 1 1 d . . . . . C2 C 0.12167(13) 0.35332(8) 0.72376(8) 0.01658(19) Uani 1 1 d . . . . . C15 C 0.38051(13) 0.68036(7) 0.66804(8) 0.01597(19) Uani 1 1 d . . . . . H15 H 0.4123 0.6311 0.7216 0.019 Uiso 1 1 calc R U . . . C8 C 0.25268(13) 0.55243(7) 0.53476(8) 0.01483(18) Uani 1 1 d . . . . . C1 C 0.20121(13) 0.37841(7) 0.62183(8) 0.01433(18) Uani 1 1 d . . . . . C6 C 0.26068(13) 0.30447(7) 0.54938(8) 0.01584(19) Uani 1 1 d . . . . . H6 H 0.3185 0.3194 0.4803 0.019 Uiso 1 1 calc R U . . . C14 C 0.42490(13) 0.77633(8) 0.69211(8) 0.01685(19) Uani 1 1 d . . . . . H14 H 0.4882 0.7927 0.7610 0.020 Uiso 1 1 calc R U . . . C11 C 0.23928(13) 0.72965(7) 0.49039(8) 0.01634(19) Uani 1 1 d . . . . . H11 H 0.1748 0.7138 0.4217 0.020 Uiso 1 1 calc R U . . . C13 C 0.37559(14) 0.84806(7) 0.61415(8) 0.01695(19) Uani 1 1 d . . . . . C4 C 0.14691(14) 0.18650(8) 0.68397(9) 0.0199(2) Uani 1 1 d . . . . . H4 H 0.1278 0.1203 0.7030 0.024 Uiso 1 1 calc R U . . . C12 C 0.28151(14) 0.82606(7) 0.51339(9) 0.0178(2) Uani 1 1 d . . . . . H12 H 0.2468 0.8759 0.4613 0.021 Uiso 1 1 calc R U . . . C3 C 0.09003(14) 0.25815(8) 0.75760(9) 0.0196(2) Uani 1 1 d . . . . . H3 H 0.0330 0.2432 0.8269 0.024 Uiso 1 1 calc R U . . . C5 C 0.23227(14) 0.20921(8) 0.58185(9) 0.0189(2) Uani 1 1 d . . . . . H5 H 0.2713 0.1580 0.5341 0.023 Uiso 1 1 calc R U . . . C9 C 0.26262(15) 0.52241(8) 0.42677(9) 0.0207(2) Uani 1 1 d . . . . . H9A H 0.2352 0.4569 0.4077 0.025 Uiso 1 1 calc R U . . . H9B H 0.2971 0.5666 0.3692 0.025 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.03573(16) 0.01714(13) 0.01942(13) -0.00158(8) 0.00161(10) -0.00689(10) O1 0.0230(4) 0.0223(4) 0.0172(3) 0.0009(3) 0.0068(3) 0.0006(3) N1 0.0199(4) 0.0192(4) 0.0182(4) 0.0012(3) 0.0042(3) 0.0007(3) C10 0.0115(4) 0.0163(4) 0.0144(4) 0.0002(3) 0.0007(3) 0.0004(3) C7 0.0121(4) 0.0171(4) 0.0154(4) -0.0002(3) 0.0001(3) 0.0008(3) C2 0.0129(4) 0.0215(5) 0.0153(4) 0.0009(4) 0.0010(3) 0.0002(3) C15 0.0148(4) 0.0186(5) 0.0145(4) 0.0012(3) -0.0009(3) 0.0016(3) C8 0.0127(4) 0.0159(4) 0.0158(4) 0.0009(3) -0.0006(3) 0.0010(3) C1 0.0110(4) 0.0172(4) 0.0148(4) 0.0015(3) -0.0002(3) -0.0007(3) C6 0.0140(4) 0.0177(4) 0.0159(4) 0.0007(3) 0.0009(3) -0.0004(3) C14 0.0156(4) 0.0207(5) 0.0142(4) -0.0014(3) -0.0011(3) -0.0002(4) C11 0.0150(4) 0.0195(5) 0.0143(4) 0.0009(3) -0.0020(3) -0.0001(3) C13 0.0180(5) 0.0158(4) 0.0171(4) -0.0015(3) 0.0023(4) -0.0023(3) C4 0.0168(5) 0.0186(5) 0.0242(5) 0.0057(4) -0.0024(4) -0.0025(4) C12 0.0194(5) 0.0177(5) 0.0162(4) 0.0029(3) -0.0002(4) 0.0004(4) C3 0.0158(4) 0.0246(5) 0.0185(5) 0.0064(4) 0.0005(4) -0.0023(4) C5 0.0172(5) 0.0173(5) 0.0219(5) -0.0001(4) -0.0011(4) -0.0001(4) C9 0.0274(5) 0.0189(5) 0.0158(5) 0.0004(4) 0.0000(4) 0.0012(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C2 O1 N1 107.72(7) . . ? C7 N1 O1 107.46(8) . . ? C15 C10 C8 121.93(9) . . ? C15 C10 C11 118.27(9) . . ? C11 C10 C8 119.75(9) . . ? N1 C7 C8 119.45(9) . . ? N1 C7 C1 111.17(9) . . ? C1 C7 C8 129.26(9) . . ? O1 C2 C1 110.28(9) . . ? O1 C2 C3 125.79(9) . . ? C3 C2 C1 123.91(10) . . ? C10 C15 H15 119.5 . . ? C14 C15 C10 121.00(9) . . ? C14 C15 H15 119.5 . . ? C7 C8 C10 119.41(9) . . ? C9 C8 C10 120.98(9) . . ? C9 C8 C7 119.59(9) . . ? C2 C1 C7 103.36(8) . . ? C2 C1 C6 119.22(9) . . ? C6 C1 C7 137.41(9) . . ? C1 C6 H6 121.1 . . ? C5 C6 C1 117.84(9) . . ? C5 C6 H6 121.1 . . ? C15 C14 H14 120.4 . . ? C13 C14 C15 119.11(9) . . ? C13 C14 H14 120.4 . . ? C10 C11 H11 119.3 . . ? C12 C11 C10 121.49(9) . . ? C12 C11 H11 119.3 . . ? C14 C13 Cl1 119.10(8) . . ? C14 C13 C12 121.51(9) . . ? C12 C13 Cl1 119.39(8) . . ? C3 C4 H4 119.1 . . ? C3 C4 C5 121.72(10) . . ? C5 C4 H4 119.1 . . ? C11 C12 C13 118.59(9) . . ? C11 C12 H12 120.7 . . ? C13 C12 H12 120.7 . . ? C2 C3 H3 122.1 . . ? C4 C3 C2 115.84(9) . . ? C4 C3 H3 122.1 . . ? C6 C5 C4 121.41(10) . . ? C6 C5 H5 119.3 . . ? C4 C5 H5 119.3 . . ? C8 C9 H9A 120.0 . . ? C8 C9 H9B 120.0 . . ? H9A C9 H9B 120.0 . . ? 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 Cl1 C13 1.7383(10) . ? O1 N1 1.4168(11) . ? O1 C2 1.3596(13) . ? N1 C7 1.3118(13) . ? C10 C15 1.3992(13) . ? C10 C8 1.4841(13) . ? C10 C11 1.4008(13) . ? C7 C8 1.4747(14) . ? C7 C1 1.4428(13) . ? C2 C1 1.3921(13) . ? C2 C3 1.3905(14) . ? C15 H15 0.9500 . ? C15 C14 1.3880(14) . ? C8 C9 1.3382(14) . ? C1 C6 1.4050(14) . ? C6 H6 0.9500 . ? C6 C5 1.3832(14) . ? C14 H14 0.9500 . ? C14 C13 1.3881(14) . ? C11 H11 0.9500 . ? C11 C12 1.3879(14) . ? C13 C12 1.3883(14) . ? C4 H4 0.9500 . ? C4 C3 1.3848(16) . ? C4 C5 1.4062(15) . ? C12 H12 0.9500 . ? C3 H3 0.9500 . ? C5 H5 0.9500 . ? C9 H9A 0.9500 . ? C9 H9B 0.9500 . ? 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 Cl1 C13 C12 C11 178.46(8) . . . . ? O1 N1 C7 C8 175.61(8) . . . . ? O1 N1 C7 C1 -0.93(11) . . . . ? O1 C2 C1 C7 -0.81(11) . . . . ? O1 C2 C1 C6 178.55(8) . . . . ? O1 C2 C3 C4 -179.87(9) . . . . ? N1 O1 C2 C1 0.30(11) . . . . ? N1 O1 C2 C3 -178.53(10) . . . . ? N1 C7 C8 C10 21.78(14) . . . . ? N1 C7 C8 C9 -156.43(10) . . . . ? N1 C7 C1 C2 1.09(11) . . . . ? N1 C7 C1 C6 -178.08(11) . . . . ? C10 C15 C14 C13 0.92(15) . . . . ? C10 C11 C12 C13 -0.10(15) . . . . ? C7 C1 C6 C5 -179.13(11) . . . . ? C2 O1 N1 C7 0.40(11) . . . . ? C2 C1 C6 C5 1.80(14) . . . . ? C15 C10 C8 C7 39.27(13) . . . . ? C15 C10 C8 C9 -142.54(11) . . . . ? C15 C10 C11 C12 1.60(15) . . . . ? C15 C14 C13 Cl1 -178.86(8) . . . . ? C15 C14 C13 C12 0.65(15) . . . . ? C8 C10 C15 C14 175.46(9) . . . . ? C8 C10 C11 C12 -175.92(9) . . . . ? C8 C7 C1 C2 -175.03(10) . . . . ? C8 C7 C1 C6 5.81(19) . . . . ? C1 C7 C8 C10 -162.38(9) . . . . ? C1 C7 C8 C9 19.41(16) . . . . ? C1 C2 C3 C4 1.46(15) . . . . ? C1 C6 C5 C4 -0.06(15) . . . . ? C14 C13 C12 C11 -1.05(15) . . . . ? C11 C10 C15 C14 -2.01(15) . . . . ? C11 C10 C8 C7 -143.29(9) . . . . ? C11 C10 C8 C9 34.89(14) . . . . ? C3 C2 C1 C7 178.05(9) . . . . ? C3 C2 C1 C6 -2.60(15) . . . . ? C3 C4 C5 C6 -1.06(16) . . . . ? C5 C4 C3 C2 0.38(15) . . . . ?