#------------------------------------------------------------------------------ #$Date: 2019-11-11 20:42:25 +0200 (Mon, 11 Nov 2019) $ #$Revision: 227298 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/58/4035898.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_4035898 loop_ _publ_author_name 'Ando, Shin' 'Miyata, Ryota' 'Matsunaga, Hirofumi' 'Ishizuka, Tadao' _publ_section_title ; Influences of Phenyl Rings on NHC Ligands with Bicyclic Architectures. ; _journal_issue 1 _journal_name_full 'The Journal of organic chemistry' _journal_page_first 128 _journal_page_last 139 _journal_paper_doi 10.1021/acs.joc.8b02480 _journal_volume 84 _journal_year 2019 _chemical_formula_moiety 'C14 H17 Cl N2' _chemical_formula_sum 'C14 H17 Cl N2' _chemical_formula_weight 248.75 _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_formula_units_Z 4 _cell_length_a 13.5965(5) _cell_length_b 10.4773(4) _cell_length_c 8.6767(4) _cell_measurement_reflns_used 15120 _cell_measurement_temperature 93 _cell_measurement_theta_max 27.47 _cell_measurement_theta_min 3.00 _cell_volume 1236.04(9) _computing_cell_refinement 'RAPID AUTO' _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_data_reduction 'RAPID AUTO' _computing_molecular_graphics 'CrystalStructure 4.2.2' _computing_publication_material 'CrystalStructure 4.2.2 (Rigaku, 2016)' _computing_structure_refinement 'SHELXL Version 2014/7 (Sheldrick, 2008)' _computing_structure_solution 'SHELXT Version 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 93 _diffrn_detector_area_resol_mean 10.000 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0418 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 18918 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.472 _diffrn_reflns_theta_min 2.996 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.287 _exptl_absorpt_correction_T_max 0.956 _exptl_absorpt_correction_T_min 0.956 _exptl_absorpt_correction_type none _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.337 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 528.00 _exptl_crystal_size_max 0.524 _exptl_crystal_size_mid 0.321 _exptl_crystal_size_min 0.155 _refine_diff_density_max 0.44 _refine_diff_density_min -0.17 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.127 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 83 _refine_ls_number_reflns 1493 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0380 _refine_ls_R_factor_gt 0.0347 _refine_ls_shift/su_max 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.8079P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0850 _refine_ls_wR_factor_ref 0.0882 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1374 _reflns_number_total 1493 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file jo8b02480_si_002.cif _cod_data_source_block RM005-2 _cod_original_cell_volume 1236.02(9) _cod_database_code 4035898 _shelx_res_file ; shelxl.res created by SHELXL-2014/7 TITL RM005-2 CELL 0.71075 13.59648 10.47725 8.67666 90.00000 90.00000 90.00000 ZERR 4 0.00052 0.00039 0.00039 0.00000 0.00000 0.00000 LATT 1 SYMM .50+X, .50-Y, .50-Z SYMM -X, .50+Y, -Z SYMM .50-X, -Y, .50+Z SFAC C H CL N UNIT 56 68 4 8 L.S. 10 FMAP 2 PLAN 21 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP -180.0 ACTA SIZE 0.524 0.321 0.155 WGHT 0.036200 0.807900 FVAR 0.68775 CL1 3 0.609280 0.750000 0.708362 10.50000 0.01888 0.02797 = 0.01354 0.00000 -0.00075 0.00000 N1 4 0.546951 0.645040 0.249645 11.00000 0.01517 0.01995 = 0.01349 0.00175 -0.00099 0.00186 C1 1 0.566724 0.750000 0.326176 10.50000 0.01195 0.02501 = 0.01375 0.00000 0.00048 0.00000 AFIX 43 H1 2 0.592944 0.750000 0.427664 10.50000 -1.20000 AFIX 0 C2 1 0.564697 0.516048 0.304694 11.00000 0.02361 0.02101 = 0.01896 0.00476 -0.00080 0.00320 AFIX 137 H2A 2 0.504643 0.465218 0.293134 11.00000 -1.20000 H2B 2 0.583620 0.518782 0.413629 11.00000 -1.20000 H2C 2 0.617793 0.477179 0.244433 11.00000 -1.20000 AFIX 0 C3 1 0.504114 0.675380 0.098626 11.00000 0.01500 0.01730 = 0.01190 0.00023 0.00051 0.00131 AFIX 13 H3 2 0.544861 0.640322 0.012522 11.00000 -1.20000 AFIX 0 C4 1 0.393054 0.641117 0.078423 11.00000 0.01542 0.01635 = 0.01458 -0.00100 -0.00187 -0.00057 AFIX 13 H4 2 0.378705 0.552368 0.042468 11.00000 -1.20000 AFIX 0 C5 1 0.340686 0.682902 0.223605 11.00000 0.01133 0.01745 = 0.01629 -0.00048 -0.00153 -0.00026 C6 1 0.303639 0.614746 0.347341 11.00000 0.01401 0.01875 = 0.01991 0.00209 -0.00164 -0.00204 AFIX 43 H6 2 0.304951 0.524092 0.348219 11.00000 -1.20000 AFIX 0 C7 1 0.264265 0.683307 0.470881 11.00000 0.01386 0.02607 = 0.01714 0.00313 0.00094 -0.00176 AFIX 43 H7 2 0.237101 0.638619 0.556112 11.00000 -1.20000 AFIX 0 C8 1 0.364015 0.750000 -0.034132 10.50000 0.01793 0.02081 = 0.01455 0.00000 -0.00241 0.00000 AFIX 23 H8A 2 0.293027 0.750001 -0.059515 10.50000 -1.20000 H8B 2 0.403799 0.750000 -0.129694 10.50000 -1.20000 AFIX 0 HKLF 4 REM RM005-2 REM R1 = 0.0347 for 1374 Fo > 4sig(Fo) and 0.0380 for all 1493 data REM 83 parameters refined using 0 restraints END WGHT 0.0364 0.8090 REM Instructions for potential hydrogen bonds HTAB C1 Cl1 EQIV $1 -x+1, -y+1, -z+1 HTAB C2 Cl1_$1 REM Highest difference peak 0.435, deepest hole -0.171, 1-sigma level 0.060 Q1 1 0.3348 0.7500 0.2229 10.50000 0.05 0.44 Q2 1 0.3645 0.6517 0.1551 11.00000 0.05 0.42 Q3 1 0.4472 0.6537 0.0876 11.00000 0.05 0.41 Q4 1 0.2752 0.6515 0.4035 11.00000 0.05 0.39 Q5 1 0.3770 0.6878 0.0207 11.00000 0.05 0.39 Q6 1 0.3175 0.6506 0.2864 11.00000 0.05 0.38 Q7 1 0.2691 0.7500 0.4660 10.50000 0.05 0.35 Q8 1 0.5268 0.6541 0.1801 11.00000 0.05 0.35 Q9 1 0.5035 0.7500 0.0901 10.50000 0.05 0.35 Q10 1 0.5755 0.8335 0.7066 11.00000 0.05 0.34 Q11 1 0.5334 0.6898 0.2998 11.00000 0.05 0.34 Q12 1 0.5509 0.5899 0.2841 11.00000 0.05 0.29 Q13 1 0.5296 0.7500 0.7022 10.50000 0.05 0.20 Q14 1 0.5854 0.7500 0.3535 10.50000 0.05 0.18 Q15 1 0.6823 0.7500 0.7133 10.50000 0.05 0.18 Q16 1 0.5953 0.7912 0.8065 11.00000 0.05 0.17 Q17 1 0.6337 0.7979 0.6132 11.00000 0.05 0.16 Q18 1 0.6468 0.8353 0.7237 11.00000 0.05 0.16 Q19 1 0.2666 0.6698 0.5190 11.00000 0.05 0.15 Q20 1 0.5828 0.7658 0.6020 11.00000 0.05 0.14 Q21 1 0.3912 0.7500 -0.0756 10.50000 0.05 0.14 ; _shelx_res_checksum 9969 _shelx_hkl_file ; 0 0 -2 4456.40 301.77 0 0 -2 4308.47 290.23 0 0 2 4575.75 315.17 0 0 2 4400.75 304.72 0 0 3 1.11 0.98 0 0 -3 -0.19 1.74 0 0 3 0.63 0.89 0 0 -3 -0.23 0.78 0 0 4 1424.27 70.47 0 0 -4 1461.86 67.72 0 0 -4 1310.51 64.53 0 0 4 1347.94 67.56 0 0 5 0.39 1.57 0 0 5 1.27 1.02 0 0 -5 -0.05 1.02 0 0 -5 0.69 0.88 0 0 -6 271.77 10.68 0 0 -6 267.66 14.24 0 0 6 275.55 11.35 0 0 6 267.06 10.80 0 0 -7 -0.19 1.23 0 0 7 1.07 1.91 0 0 -7 0.77 1.75 0 0 7 -0.73 1.93 0 0 -8 91.19 5.38 0 0 8 93.53 6.15 0 0 -8 87.87 9.20 0 0 8 90.56 8.60 0 0 9 0.33 2.51 0 0 -9 -1.26 1.54 0 0 9 0.70 1.37 0 0 -9 0.24 1.27 0 0 -10 75.81 7.15 0 0 -10 88.27 8.99 0 0 10 84.62 10.28 0 0 10 80.01 6.41 0 0 11 1.13 2.09 0 0 11 -1.59 3.01 0 0 -11 1.52 3.64 0 0 -11 -0.77 2.87 0 -1 1 5262.98 373.89 0 1 1 5005.46 351.67 0 -1 -1 4991.89 348.21 0 1 1 5190.43 363.45 0 -1 -1 5296.28 370.57 0 1 -1 5638.21 401.29 0 -1 1 4941.95 351.74 0 1 -1 5340.27 375.67 0 -1 -2 -0.21 1.42 0 1 2 0.27 1.35 0 -1 -2 0.90 0.66 0 1 -2 0.90 0.84 0 -1 2 1.84 0.83 0 -1 2 0.87 0.97 0 1 -2 -0.11 1.55 0 1 2 0.88 0.81 0 1 -3 609.83 23.40 0 1 -3 629.02 23.12 0 1 3 610.30 22.64 0 1 3 587.80 24.99 0 -1 -3 610.19 24.23 0 -1 -3 626.24 23.64 0 -1 3 614.14 23.57 0 -1 3 606.78 22.25 0 -1 -4 -0.32 1.58 0 1 -4 -1.35 0.97 0 -1 -4 -0.30 0.83 0 1 -4 0.12 1.01 0 -1 -5 160.92 5.84 0 -1 5 158.71 6.53 0 1 -5 164.85 6.60 0 1 -5 166.19 6.37 0 -1 -5 166.84 8.65 0 1 5 160.75 6.03 0 -1 5 150.87 6.29 0 1 5 163.11 6.41 0 -1 -6 0.15 1.22 0 1 -6 0.79 2.09 0 -1 6 5.04 1.41 0 1 6 0.39 1.10 0 1 6 0.38 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11.07 -10 -4 -3 233.61 14.94 10 4 4 432.94 21.94 -10 4 -4 465.82 20.40 -10 4 -4 480.54 23.70 10 4 4 465.10 16.69 10 -4 -4 475.36 22.29 -10 -4 4 453.75 24.85 10 -4 -4 461.91 27.23 -10 -4 -4 477.10 17.45 10 4 -4 455.18 17.90 10 -4 4 465.85 22.38 10 -4 4 461.57 24.00 -10 -4 -4 481.81 22.41 10 4 5 23.69 3.80 10 4 5 24.60 2.72 -10 -4 5 22.78 2.10 -10 4 -5 16.72 3.12 -10 4 -5 20.11 3.90 -10 -4 5 20.62 4.88 10 -4 -5 19.48 3.33 10 -4 -5 24.16 5.66 -10 -4 -5 21.31 5.45 10 -4 5 22.15 3.03 10 4 -5 23.88 2.21 -10 -4 -5 25.60 1.96 10 4 -5 24.46 4.09 10 -4 5 20.22 3.69 10 4 6 62.16 5.33 -10 4 -6 57.49 6.33 -10 -4 6 63.70 5.24 10 -4 -6 70.91 5.46 10 4 6 72.68 9.69 -10 -4 6 66.80 4.04 -10 4 -6 57.83 8.11 10 -4 -6 62.10 5.84 10 -4 6 40.53 9.66 10 -4 6 63.32 5.44 -10 -4 -6 67.58 5.77 10 4 -6 75.92 6.84 -10 -4 -6 66.82 5.22 10 4 -6 68.55 4.11 10 4 7 16.51 3.97 -10 -4 7 17.32 4.01 -10 4 -7 15.30 3.43 10 -4 -7 14.48 5.45 10 -4 -7 14.04 6.08 -10 4 -7 14.25 6.65 -10 -4 7 16.18 5.12 10 4 7 13.45 3.41 10 -4 7 20.75 3.56 10 4 -7 11.87 4.06 10 4 -7 13.57 2.65 10 -4 7 18.60 3.84 -10 -4 -7 17.04 3.72 -10 -4 -7 22.70 3.69 -10 -4 8 41.70 8.00 10 4 8 36.73 5.76 -10 4 -8 34.86 5.99 -10 -4 8 33.69 3.71 10 4 8 35.26 4.98 10 -4 -8 36.09 5.34 -10 4 -8 35.04 8.45 10 -4 -8 41.55 5.26 10 -4 8 38.74 9.35 -10 -4 -8 40.59 8.34 10 4 -8 32.80 3.92 -10 -4 -8 39.05 5.52 10 4 -8 34.53 4.11 10 -4 8 40.46 8.34 10 -5 0 3.63 1.99 10 5 0 4.07 0.43 -10 -5 0 5.19 2.80 -10 5 0 4.53 1.92 -10 -5 0 3.31 1.86 10 -5 0 5.02 0.84 -10 5 0 4.26 0.94 -10 5 -1 139.50 7.87 10 -5 -1 144.45 10.92 -10 -5 1 149.34 7.08 -10 -5 1 139.33 7.35 10 5 1 128.09 2.93 10 5 1 133.20 3.06 10 -5 -1 134.31 7.64 -10 5 -1 143.13 5.94 10 -5 1 131.14 7.38 10 -5 1 148.18 5.68 10 5 -1 150.62 4.11 -10 -5 -1 147.06 7.37 -10 -5 -1 145.84 10.46 -10 5 -2 4.10 3.25 -10 -5 2 2.79 1.54 -10 5 -2 1.50 1.71 10 -5 -2 0.69 2.97 10 5 2 3.37 0.55 -10 -5 2 2.72 1.72 10 -5 -2 4.92 1.92 10 5 -2 0.01 0.91 10 -5 2 2.98 1.63 -10 -5 -2 3.82 1.80 10 5 -2 4.02 0.92 10 -5 2 2.00 1.85 -10 -5 -2 1.22 1.83 -10 -5 3 108.36 8.77 10 -5 -3 101.77 9.75 10 -5 -3 110.62 6.59 -10 5 -3 99.06 6.89 -10 -5 3 102.35 5.51 10 5 3 98.86 9.63 10 5 3 101.67 3.58 -10 5 -3 95.22 4.82 -10 -5 -3 102.04 9.69 10 5 -3 101.16 3.44 -10 -5 -3 100.61 3.66 10 -5 3 91.72 6.56 10 -5 3 101.69 4.76 10 5 -3 98.19 4.46 10 -5 -4 2.98 3.27 -10 5 -4 9.89 2.66 -10 5 -4 8.56 3.83 10 -5 -4 2.14 1.90 10 5 4 1.09 1.14 10 5 4 1.24 2.13 -10 -5 4 2.68 1.73 -10 -5 4 7.60 3.22 -10 -5 -4 2.41 0.74 10 5 -4 4.23 1.57 -10 -5 -4 3.05 1.96 10 5 -4 0.84 0.90 10 -5 4 -0.28 2.37 10 -5 -5 88.85 6.34 10 5 5 90.00 3.58 10 5 5 86.30 10.62 -10 5 -5 92.73 11.18 10 -5 -5 89.20 6.63 -10 -5 5 89.37 8.85 -10 5 -5 85.81 5.62 -10 -5 5 85.99 3.99 10 5 -5 89.35 8.03 10 -5 5 72.84 9.99 10 -5 5 84.68 8.06 -10 -5 -5 89.62 4.97 10 5 -5 85.82 4.14 -10 -5 -5 80.36 9.84 10 -5 -6 9.14 2.86 -10 5 -6 7.54 5.49 10 -5 -6 7.22 2.66 -10 -5 6 7.03 4.56 -10 -5 6 7.06 1.61 10 5 6 6.75 4.88 10 5 6 5.40 1.33 -10 5 -6 5.63 2.73 -10 -5 -6 7.81 1.41 10 -5 6 10.82 4.00 -10 -5 -6 5.61 2.79 10 5 -6 7.64 2.84 10 -5 6 2.18 3.36 10 5 -6 5.70 3.56 -10 5 -7 13.88 3.54 10 -5 -7 17.91 3.94 -10 -5 7 14.31 3.64 -10 -5 7 12.03 3.70 10 -5 -7 17.50 3.55 10 5 7 13.49 3.30 -10 5 -7 18.07 4.39 10 5 7 16.67 4.23 -10 -5 -7 17.21 6.08 -10 -5 -7 15.73 2.16 10 5 -7 13.67 4.01 10 5 -7 18.15 2.87 10 -5 7 11.16 5.65 10 -5 7 16.68 6.65 10 5 8 1.75 2.63 -10 -5 8 3.15 1.83 10 -5 -8 5.00 2.67 10 5 8 4.65 3.15 -10 5 -8 3.41 5.50 10 -5 -8 2.76 4.68 -10 5 -8 5.18 4.69 -10 -5 8 3.05 2.84 10 -5 8 5.16 3.20 10 5 -8 3.44 2.05 -10 -5 -8 1.13 4.60 -10 -5 -8 3.00 2.76 10 5 -8 2.49 3.41 10 -5 8 1.42 2.68 10 -6 0 362.48 21.51 -10 6 0 367.83 11.77 10 -6 0 327.49 10.68 -10 -6 0 348.49 16.66 -10 -6 0 357.84 16.31 -10 6 0 365.24 17.24 10 -6 -1 91.70 6.16 -10 -6 1 89.70 8.56 -10 -6 1 92.80 8.38 -10 6 -1 84.55 9.35 -10 6 -1 87.20 4.38 10 -6 -1 93.56 5.84 -10 -6 -1 88.57 6.13 10 -6 1 79.23 3.07 10 -6 1 90.42 8.70 -10 -6 -1 97.37 6.07 -10 -6 2 624.29 29.25 -10 6 -2 605.10 25.22 10 -6 -2 620.30 36.99 10 -6 -2 624.25 29.82 -10 6 -2 647.74 31.96 -10 -6 2 667.93 36.59 10 -6 2 651.17 28.88 10 6 -2 643.07 21.61 10 -6 2 576.23 28.81 -10 -6 -2 605.76 30.40 -10 -6 -2 626.09 36.11 10 6 3 130.22 3.12 -10 -6 3 153.43 12.01 -10 -6 3 142.40 7.52 -10 6 -3 142.44 13.20 -10 6 -3 139.74 6.68 10 6 3 138.59 9.09 10 -6 -3 149.10 8.35 10 -6 -3 125.34 12.00 10 6 -3 143.07 5.59 10 6 -3 140.89 5.13 10 -6 3 151.33 8.61 10 -6 3 131.77 6.12 -10 -6 -3 134.97 8.03 10 -6 -4 388.33 25.47 10 6 4 401.85 13.66 -10 6 -4 407.46 21.63 10 6 4 398.12 26.16 10 -6 -4 453.29 21.97 -10 -6 4 423.94 20.08 -10 6 -4 407.75 21.73 -10 -6 4 402.86 25.09 10 -6 4 426.77 22.20 -10 -6 -4 394.28 13.73 10 -6 4 379.85 19.69 -10 -6 -4 295.29 23.97 10 6 -4 428.16 17.11 10 6 -4 438.65 15.41 -10 6 -5 4.53 3.21 -10 -6 5 4.61 1.16 10 -6 -5 3.80 4.01 -10 -6 5 2.62 2.65 10 -6 -5 4.60 2.60 -10 6 -5 10.87 4.11 10 6 5 5.27 1.49 10 6 5 5.72 4.36 -10 -6 -5 4.97 1.46 10 -6 5 3.47 4.94 10 6 -5 7.43 3.48 -10 -6 -5 7.98 2.54 10 6 -5 5.36 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5.79 2.54 10 -7 2 4.27 3.85 10 -7 -3 -0.47 2.50 -10 -7 3 -0.60 1.56 -10 7 -3 1.04 1.61 -10 7 -3 1.73 1.82 -10 -7 3 1.25 1.39 10 -7 -3 0.33 2.66 10 -7 3 -0.48 0.98 10 7 -3 -0.10 0.56 -10 -7 -3 -1.95 2.60 -10 -7 -3 -1.14 2.71 10 7 -3 -0.18 0.43 10 -7 3 -1.01 1.53 10 -7 -4 17.42 5.83 -10 7 -4 25.53 4.40 -10 -7 4 15.49 6.49 -10 7 -4 33.59 5.25 10 7 4 22.81 4.35 -10 -7 4 20.72 3.49 10 -7 -4 20.03 3.79 10 7 -4 24.56 2.41 10 -7 4 20.88 4.01 10 -7 4 18.98 2.73 -10 -7 -4 21.83 3.79 10 7 -4 17.53 2.05 -10 7 -5 2.87 1.71 -10 -7 5 1.97 2.16 10 7 5 -0.83 4.10 -10 -7 5 1.69 1.42 -10 7 -5 0.64 2.54 10 -7 -5 2.06 3.40 10 -7 -5 -0.50 2.24 -10 -7 -5 1.69 3.65 10 -7 5 1.19 1.67 10 7 -5 1.75 0.97 10 -7 5 0.20 3.83 10 7 -5 1.79 1.92 -10 7 -6 20.61 5.10 10 7 6 19.77 4.41 -10 -7 6 19.50 2.08 -10 -7 6 35.49 4.71 10 -7 -6 16.70 6.43 10 -7 -6 18.81 7.06 -10 7 -6 23.77 3.79 -10 -7 -6 16.29 4.23 10 7 -6 20.66 2.43 10 -7 6 21.06 4.66 10 7 -6 21.55 3.71 10 -7 6 22.04 3.66 -10 -7 7 44.09 4.98 10 -7 -7 42.31 6.13 -10 7 -7 37.88 5.66 10 -7 -7 44.97 5.70 -10 -7 7 26.96 10.61 10 7 7 43.52 9.86 -10 7 -7 41.28 7.12 -10 -7 -7 41.90 5.78 10 -7 7 38.33 10.66 10 7 -7 42.67 8.13 10 -7 7 42.88 8.42 10 7 -7 45.15 3.84 -10 8 0 161.39 6.22 10 -8 0 184.41 6.33 -10 8 0 188.00 10.97 -10 -8 0 191.17 15.13 10 -8 0 141.28 13.73 -10 -8 0 192.13 10.37 10 -8 -1 164.37 14.78 -10 -8 1 174.39 10.92 10 -8 -1 165.75 9.84 -10 -8 1 178.51 14.58 -10 8 -1 167.53 10.80 -10 8 -1 175.47 6.27 10 -8 1 199.61 10.67 -10 -8 -1 168.06 10.95 -10 -8 -1 176.77 14.69 10 -8 -2 49.26 7.40 -10 -8 2 51.19 4.68 -10 8 -2 41.69 4.57 -10 -8 2 42.29 8.28 -10 8 -2 53.94 5.34 10 -8 -2 45.21 5.17 -10 -8 -2 53.09 4.99 -10 -8 -2 47.99 8.48 10 -8 2 43.06 4.17 10 -8 2 39.87 7.57 10 -8 -3 83.09 6.44 10 -8 -3 76.64 10.24 -10 -8 3 84.26 7.16 -10 8 -3 71.68 11.30 -10 8 -3 75.08 7.33 -10 -8 3 81.37 6.16 10 -8 3 77.10 6.56 -10 -8 -3 82.25 6.77 10 -8 3 100.19 10.64 -10 -8 -3 74.40 10.84 -10 8 -4 16.33 4.45 -10 8 -4 21.31 6.95 10 -8 -4 21.60 3.94 -10 -8 4 20.55 3.80 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117.12 7.12 15 2 1 109.75 5.34 -15 2 -1 108.26 5.22 -15 2 -1 119.99 7.43 15 -2 -1 103.94 6.86 -15 -2 1 116.89 7.83 15 2 1 108.75 5.46 -15 -2 1 113.72 6.10 15 2 -1 119.14 7.95 -15 2 1 107.76 5.29 -15 -2 -1 110.42 6.39 -15 2 1 107.69 5.34 15 -2 1 151.68 7.98 -15 -2 -1 114.81 6.38 15 -2 1 102.64 10.45 15 2 -1 123.10 7.58 -15 -2 2 15.27 3.43 15 2 2 15.22 2.06 15 2 2 15.51 2.93 -15 2 -2 17.93 4.70 15 -2 -2 15.49 4.43 -15 2 -2 15.17 3.28 15 -2 -2 16.20 4.59 -15 -2 2 16.01 3.22 -15 -2 -2 15.12 2.05 15 2 -2 13.44 1.99 -15 -2 -2 12.56 2.54 15 2 -2 12.26 3.25 15 -2 2 14.21 3.21 15 -2 2 13.71 4.65 15 -2 -3 0.88 2.93 -15 2 -3 -0.38 1.46 -15 -2 3 0.84 1.15 15 -2 -3 -0.79 2.90 15 2 3 1.38 1.31 -15 2 -3 3.52 1.87 15 2 3 1.21 1.82 -15 -2 3 0.73 2.00 15 2 -3 3.15 2.11 15 2 -3 1.84 1.32 -15 -2 -3 0.08 2.01 -15 -2 -3 1.73 1.69 15 -2 3 1.47 1.50 15 -2 3 1.48 1.93 -15 -2 4 116.04 9.26 15 -2 -4 105.71 7.75 -15 2 -4 104.26 10.11 15 -2 -4 111.33 7.59 15 2 4 110.89 6.66 15 2 4 100.26 7.68 -15 -2 4 118.27 7.77 -15 2 -4 104.29 7.78 15 2 -4 126.95 9.17 -15 -2 -4 106.61 8.46 -15 -2 -4 116.07 11.23 15 -2 4 109.20 6.82 15 -2 4 141.54 13.25 15 2 -4 110.54 6.24 15 -2 -5 63.95 5.69 -15 -2 5 52.62 4.26 15 2 5 56.26 6.65 15 2 5 61.37 6.15 -15 2 -5 61.42 5.09 -15 2 -5 53.77 9.17 15 -2 -5 55.92 9.24 -15 -2 5 56.85 5.32 15 2 -5 57.34 6.61 15 -2 5 57.85 5.19 15 -2 5 55.07 9.70 -15 -2 -5 55.01 6.54 15 2 -5 60.10 4.51 -15 -2 -5 56.39 8.97 15 3 0 0.38 1.39 15 -3 0 -0.87 1.51 -15 -3 0 1.38 2.01 -15 3 0 -0.49 1.03 -15 -3 0 -1.19 2.18 15 -3 0 -0.47 1.56 15 3 0 -0.83 1.41 -15 3 0 0.35 1.07 15 -3 -1 -0.49 2.96 -15 3 -1 1.28 1.57 -15 -3 1 0.82 2.38 15 3 1 0.79 1.58 -15 3 -1 1.05 1.93 15 3 1 1.33 1.72 -15 -3 1 0.76 2.30 15 -3 -1 0.64 1.84 15 -3 1 -0.42 3.04 15 3 -1 1.50 1.65 -15 -3 -1 0.58 1.54 15 -3 1 1.61 1.52 15 3 -1 1.40 1.65 -15 -3 -1 3.43 2.60 15 -3 -2 0.05 2.99 -15 -3 2 -0.18 2.36 -15 -3 2 0.15 1.33 15 3 2 0.28 1.79 -15 3 -2 0.77 3.06 -15 3 -2 1.21 1.87 15 3 2 1.03 1.66 15 -3 -2 1.19 1.81 15 -3 2 2.00 1.16 15 3 -2 0.95 1.12 15 3 -2 0.50 1.76 -15 -3 -2 1.56 1.65 -15 -3 -2 2.12 1.65 15 -3 2 1.62 1.85 15 3 3 76.87 6.40 -15 -3 3 56.56 6.86 -15 3 -3 68.26 5.99 15 3 3 64.77 5.98 15 -3 -3 71.29 8.86 -15 3 -3 65.15 6.52 -15 -3 3 71.21 4.51 15 -3 -3 66.89 5.79 -15 -3 -3 68.47 5.53 -15 -3 -3 60.75 5.16 15 3 -3 73.91 6.00 15 -3 3 67.13 6.38 15 3 -3 69.45 6.00 15 -3 3 64.46 6.29 15 3 4 42.15 5.23 -15 -3 4 42.67 3.47 15 -3 -4 39.16 8.16 -15 3 -4 44.36 4.12 15 -3 -4 43.80 7.83 15 3 4 46.54 5.28 -15 3 -4 43.40 5.28 -15 -3 4 47.05 4.16 -15 -3 -4 41.86 4.84 15 3 -4 50.18 3.60 15 -3 4 48.78 9.08 15 3 -4 47.53 3.56 -15 -3 -4 56.41 7.85 15 -3 4 45.21 4.15 -15 -3 5 48.35 4.39 15 3 5 38.52 5.66 15 3 5 41.22 5.64 15 -3 -5 46.69 5.66 15 -3 -5 48.37 8.42 -15 3 -5 50.10 5.85 -15 -3 5 47.45 5.40 -15 3 -5 45.62 7.16 15 3 -5 47.67 5.84 -15 -3 -5 41.68 5.45 15 -3 5 37.43 6.10 15 3 -5 49.61 5.64 -15 -3 -5 49.75 8.57 15 -3 5 49.14 7.34 15 -4 0 -0.60 1.74 15 4 0 0.33 1.22 -15 -4 0 0.16 1.37 15 -4 0 1.41 1.66 15 4 0 -0.20 1.19 -15 -4 0 0.75 1.47 -15 4 -1 44.89 3.74 15 -4 -1 42.60 7.43 -15 -4 1 48.44 5.97 -15 -4 1 40.09 6.21 15 -4 -1 51.86 7.75 15 4 1 42.55 3.40 -15 4 -1 41.48 8.10 15 4 1 39.23 2.46 -15 -4 -1 45.92 4.25 15 -4 1 49.04 3.54 -15 -4 -1 42.58 4.38 15 4 -1 42.98 3.75 15 -4 1 47.11 7.86 15 4 -1 38.49 2.43 -15 4 -2 23.42 6.63 -15 4 -2 21.31 3.66 -15 -4 2 19.62 5.26 -15 -4 2 27.08 4.84 15 -4 -2 29.31 3.93 15 -4 -2 27.87 4.04 15 4 -2 24.46 3.24 15 -4 2 25.26 3.58 -15 -4 -2 28.36 3.63 15 -4 2 22.86 4.01 15 4 -2 22.28 3.13 -15 -4 -2 24.17 3.63 15 4 3 -0.02 2.04 15 -4 -3 0.56 1.92 15 -4 -3 -0.64 3.21 -15 -4 3 -0.88 2.18 -15 4 -3 0.68 2.04 -15 4 -3 1.32 2.18 15 -4 3 0.31 1.99 15 4 -3 0.29 1.65 -15 -4 -3 2.11 2.95 15 4 -3 0.39 1.59 15 -4 3 3.23 3.55 15 -4 -4 4.42 2.86 -15 -4 4 6.18 1.86 -15 4 -4 6.51 2.96 -15 -4 4 5.68 3.62 15 4 4 4.77 5.02 15 -4 -4 4.07 4.46 -15 4 -4 4.27 2.02 15 -4 4 6.31 3.22 15 4 -4 3.55 2.48 15 4 -4 5.09 2.55 15 -4 4 6.47 3.05 -15 -4 -4 1.29 4.43 -15 -5 0 -0.63 1.70 15 -5 0 2.70 1.99 -15 -5 0 1.07 2.92 15 -5 0 0.50 2.14 -15 -5 1 2.09 1.90 -15 5 -1 0.61 2.36 15 -5 -1 0.10 3.60 15 -5 -1 2.29 3.71 -15 -5 1 1.84 1.71 -15 -5 -1 2.08 3.03 15 -5 1 0.41 3.78 -15 -5 -1 0.85 2.01 -15 -5 2 42.31 3.97 -15 -5 2 34.80 6.65 15 -5 -2 37.55 5.12 15 -5 -2 46.36 7.57 -15 5 -2 43.48 8.33 -15 5 -2 33.31 4.17 -15 -5 -2 31.99 7.13 15 -5 2 38.17 5.14 -15 -5 -2 42.82 7.53 15 -5 2 31.46 3.97 15 -5 -3 38.78 9.39 -15 5 -3 49.23 5.67 15 -5 -3 50.90 5.80 -15 -5 3 41.90 7.43 -15 -5 3 58.00 6.84 -15 5 -3 47.23 6.07 15 -5 3 45.21 9.58 -15 -5 -3 50.07 8.52 15 -5 3 49.30 3.59 -15 -5 -3 44.81 8.49 15 -5 -4 28.58 5.18 -15 5 -4 21.68 6.04 15 5 4 32.60 5.47 -15 -5 4 31.67 5.58 -15 -5 4 25.90 7.02 15 -5 -4 34.76 4.90 -15 5 -4 27.10 5.25 15 -5 4 26.63 5.95 -15 -5 -4 34.71 4.85 15 -5 4 30.22 5.33 15 -6 0 -3.17 1.82 -15 -6 0 1.46 1.73 -15 -6 0 0.33 2.69 15 -6 0 2.04 2.02 -15 -6 1 4.36 4.30 15 -6 -1 4.90 4.97 15 -6 -1 4.30 2.94 -15 -6 1 3.94 3.86 -15 6 -1 6.01 3.20 -15 -6 -1 3.26 4.46 15 -6 1 5.90 4.84 -15 -6 -1 6.45 2.53 -15 -6 2 49.22 5.27 -15 -6 2 51.92 7.37 15 -6 -2 48.18 9.22 -15 6 -2 43.51 9.34 15 -6 -2 47.04 6.19 15 -6 2 49.59 6.04 -15 -6 -2 44.79 5.48 -15 -6 -2 46.35 5.79 15 -6 -3 16.75 6.17 -15 -6 3 11.30 5.71 15 -6 -3 14.99 4.15 -15 -6 3 15.17 4.66 -15 6 -3 9.07 6.64 -15 6 -3 10.41 2.42 -15 -6 -3 15.12 3.83 15 -6 3 7.24 7.38 15 -6 3 7.46 3.42 -15 -6 -3 24.13 3.78 15 -7 0 -0.55 3.69 15 -7 0 1.11 2.40 -15 -7 0 -0.36 3.46 -15 -7 0 1.14 3.25 -15 -7 1 0.53 2.11 -15 7 -1 0.16 2.31 15 -7 -1 1.73 3.70 15 -7 -1 -2.02 2.11 -15 -7 1 0.61 1.85 15 -7 1 -1.35 2.30 -15 -7 -1 0.00 2.05 -15 -7 -1 0.02 3.19 -16 0 0 120.89 8.23 16 0 0 132.57 7.38 -16 0 0 132.03 8.80 16 0 0 129.17 7.28 16 0 1 107.36 9.25 -16 0 -1 113.49 8.20 16 0 -1 119.68 9.43 -16 0 1 112.33 6.99 -16 0 1 104.67 7.16 -16 0 -1 114.74 8.24 16 0 1 113.89 9.25 16 0 -1 108.95 6.66 -16 0 2 3.23 1.80 16 0 -2 4.05 3.03 16 0 2 4.34 1.95 16 0 2 -1.02 3.56 -16 0 2 4.27 2.04 16 0 -2 5.54 3.07 -16 0 -2 2.78 2.81 -16 0 -2 2.54 3.14 16 0 3 37.25 7.15 -16 0 -3 43.82 4.18 -16 0 -3 38.42 4.23 16 0 -3 47.04 4.25 16 0 -3 46.16 4.25 16 0 3 45.66 6.44 -16 0 -4 81.56 6.20 16 0 -4 86.32 9.09 16 0 -4 76.79 9.41 16 0 4 85.71 6.50 16 0 4 82.91 6.40 -16 0 -4 87.06 6.26 -16 -1 0 45.26 3.43 16 -1 0 50.93 6.47 16 1 0 49.30 5.51 -16 -1 0 50.96 3.69 -16 1 0 46.28 4.55 16 -1 0 43.18 6.71 16 1 0 48.72 5.91 -16 1 0 45.68 4.45 16 -1 -1 3.92 1.89 -16 -1 1 2.12 2.29 -16 1 -1 3.65 1.42 16 1 1 0.59 2.75 -16 -1 1 2.38 2.37 -16 1 -1 4.15 2.34 16 1 1 4.21 1.61 16 -1 -1 4.28 1.96 -16 1 1 4.00 1.81 -16 -1 -1 3.88 1.68 16 -1 1 3.44 3.24 16 1 -1 4.69 2.73 16 -1 1 2.01 1.89 -16 -1 -1 2.62 1.68 -16 1 1 3.24 1.12 16 1 -1 3.08 2.62 16 1 2 347.69 21.48 -16 1 -2 284.88 19.66 -16 -1 2 282.22 13.45 16 1 2 346.11 17.19 16 -1 -2 315.32 20.43 -16 1 -2 304.27 14.63 16 -1 -2 359.20 21.51 -16 -1 2 343.04 16.90 -16 -1 -2 342.10 16.21 16 -1 2 329.34 15.01 16 1 -2 336.73 19.39 -16 -1 -2 358.98 16.22 16 1 -2 348.75 19.67 16 -1 2 341.95 17.38 -16 -1 3 52.03 4.71 16 -1 -3 57.32 4.96 -16 1 -3 52.12 4.88 -16 1 -3 54.63 6.59 -16 -1 3 51.36 5.37 16 1 3 53.29 4.80 16 -1 -3 53.69 4.88 16 1 3 48.10 4.65 16 1 -3 54.08 4.49 16 -1 3 55.56 6.62 -16 -1 -3 51.35 4.66 -16 -1 -3 48.92 6.13 16 -1 3 46.12 8.08 16 1 -3 56.49 4.32 -16 1 -4 60.35 8.11 -16 1 -4 65.98 7.75 16 1 4 55.61 4.95 16 -1 -4 58.76 8.10 16 -1 -4 63.75 8.72 16 1 4 55.42 5.49 -16 -1 -4 59.08 4.73 16 -1 4 47.18 9.08 -16 -1 -4 64.17 8.30 16 1 -4 59.15 7.03 16 1 -4 70.52 7.42 16 -1 4 54.31 8.01 -16 -2 0 2.88 2.54 16 -2 0 1.86 3.17 16 -2 0 3.81 1.99 -16 2 0 2.66 1.09 16 2 0 2.23 2.24 16 2 0 1.71 1.48 -16 2 0 2.40 1.74 -16 -2 0 2.93 2.76 -16 2 -1 185.27 10.36 -16 -2 1 183.53 11.43 16 -2 -1 185.17 10.37 16 -2 -1 169.66 13.88 -16 -2 1 175.73 11.66 16 2 1 171.40 8.28 16 2 1 183.58 12.05 16 2 -1 172.01 8.24 -16 -2 -1 183.52 12.32 -16 -2 -1 173.83 12.82 16 2 -1 173.04 10.61 16 -2 1 178.06 10.35 16 2 2 72.97 7.30 -16 2 -2 71.21 6.65 16 -2 -2 64.41 5.51 -16 -2 2 68.52 6.86 16 -2 -2 60.53 8.38 -16 2 -2 64.21 5.56 16 2 2 68.35 4.22 -16 -2 2 62.76 5.99 16 2 -2 63.68 6.21 -16 -2 -2 67.49 5.06 16 -2 2 69.36 9.28 16 2 -2 65.43 4.35 16 -2 2 63.58 6.25 -16 -2 -2 61.50 7.45 -16 2 -3 1.07 2.08 16 -2 -3 3.19 2.04 16 -2 -3 3.31 3.43 16 2 3 2.23 2.63 -16 2 -3 2.83 2.62 -16 -2 3 0.83 1.49 16 2 3 2.21 3.60 -16 -2 3 2.45 1.36 -16 -2 -3 2.33 3.11 16 2 -3 1.53 1.51 16 -2 3 3.55 1.64 16 -2 3 0.72 3.76 16 2 -3 1.11 2.42 -16 -2 -3 1.09 2.30 -16 -2 4 17.63 4.70 16 -2 -4 28.17 4.24 -16 2 -4 28.27 6.56 16 2 4 26.54 6.65 -16 2 -4 24.73 5.37 16 2 4 23.43 3.43 -16 -2 4 28.16 2.57 16 -2 -4 28.24 4.05 16 -2 4 24.51 4.66 16 2 -4 28.13 3.12 16 -2 4 29.91 3.63 -16 -2 -4 27.17 6.39 16 2 -4 31.20 5.01 -16 -2 -4 26.23 4.73 16 -3 0 45.68 7.17 16 3 0 37.83 4.20 16 -3 0 38.58 7.12 16 3 0 37.90 4.79 -16 -3 0 41.04 5.79 -16 -3 0 42.11 4.07 16 3 1 4.37 2.59 -16 -3 1 5.65 3.25 16 -3 -1 6.71 2.46 -16 3 -1 2.73 2.13 16 3 1 5.23 2.18 -16 3 -1 4.97 2.56 -16 -3 1 3.27 2.86 16 -3 -1 4.11 2.62 16 3 -1 4.85 1.42 16 -3 1 4.12 1.40 -16 -3 -1 2.73 3.28 -16 -3 -1 5.16 2.19 16 -3 1 7.54 2.56 16 3 -1 5.07 1.61 -16 3 -2 9.25 2.85 -16 -3 2 10.83 2.05 -16 3 -2 7.54 1.84 16 -3 -2 12.70 4.68 16 -3 -2 7.62 4.54 -16 -3 2 7.39 3.56 16 3 2 8.03 2.84 16 3 2 7.80 2.55 16 -3 2 7.27 1.76 16 3 -2 8.29 2.88 16 3 -2 7.43 1.71 -16 -3 -2 12.44 3.97 -16 -3 -2 9.40 4.05 16 -3 2 9.58 4.88 16 -3 -3 1.54 2.26 16 3 3 -0.41 2.26 16 -3 -3 0.60 2.31 -16 3 -3 3.50 1.65 -16 3 -3 2.09 3.77 -16 -3 3 1.83 1.67 16 3 3 4.43 2.38 -16 -3 3 2.17 1.46 16 3 -3 1.72 2.29 16 -3 3 0.91 2.51 -16 -3 -3 3.81 3.37 16 3 -3 2.37 2.27 16 -3 3 1.19 2.40 -16 -3 -3 3.23 1.33 16 3 4 25.30 6.73 -16 -3 4 26.44 3.84 16 3 4 35.63 5.44 -16 -3 4 23.35 2.92 -16 3 -4 26.82 7.01 -16 3 -4 29.40 5.77 16 -3 -4 24.20 4.36 16 -3 -4 25.28 6.85 -16 -3 -4 24.71 4.19 16 3 -4 25.80 3.00 16 -3 4 46.84 9.30 -16 -3 -4 13.69 4.01 16 3 -4 24.77 2.93 16 -3 4 24.69 3.18 16 -4 0 20.13 6.12 -16 -4 0 14.44 4.85 16 -4 0 21.38 6.19 -16 -4 0 20.67 3.26 16 -4 -1 310.91 17.57 -16 -4 1 289.22 15.57 -16 -4 1 320.56 19.92 -16 4 -1 327.08 18.74 16 -4 -1 300.65 17.79 -16 -4 -1 318.09 21.21 -16 -4 -1 313.04 21.52 16 -4 1 319.79 17.89 -16 -4 2 2.74 3.25 -16 4 -2 5.60 2.82 16 -4 -2 5.83 4.62 16 -4 -2 4.28 4.47 -16 -4 2 5.39 2.26 -16 4 -2 5.47 1.59 -16 -4 -2 6.39 2.46 16 -4 2 3.68 2.32 -16 -4 -2 6.70 4.13 16 -4 2 6.65 2.88 -16 4 -3 225.31 14.64 16 -4 -3 237.98 20.06 -16 -4 3 226.09 15.13 16 -4 -3 215.38 14.12 -16 4 -3 223.09 11.42 -16 -4 3 221.28 16.43 16 -4 3 230.80 16.00 -16 -4 -3 249.03 14.37 -16 -4 -3 244.24 13.71 16 -4 3 230.10 11.26 16 -5 0 152.53 15.74 -16 -5 0 147.36 8.97 16 -5 0 155.24 15.18 -16 -5 0 148.09 13.69 -16 -5 1 14.65 2.94 -16 5 -1 12.81 4.01 16 -5 -1 13.37 3.89 16 -5 -1 14.96 3.73 -16 -5 1 11.74 4.96 16 -5 1 12.72 3.87 -16 -5 -1 12.51 3.21 -16 -5 -1 16.60 5.52 16 -5 -2 23.77 4.46 -16 -5 2 27.71 5.39 -16 5 -2 25.41 4.47 -16 -5 2 21.10 3.88 16 -5 -2 19.00 4.56 -16 -5 -2 22.52 4.05 16 -5 2 17.04 4.93 -16 -5 -2 27.03 4.27 17 0 0 1.73 2.71 -17 0 0 -0.92 2.07 17 0 0 1.40 2.51 -17 0 0 1.36 1.96 -17 0 -1 2.70 1.73 17 0 1 4.33 2.07 17 0 1 5.46 1.95 17 0 -1 2.53 1.96 17 0 -1 4.52 1.98 -17 0 -1 5.77 2.78 -17 0 1 3.40 2.21 -17 0 1 3.81 1.48 17 0 -2 35.69 5.90 17 0 2 36.64 4.13 -17 0 -2 41.20 5.37 -17 0 -2 24.42 3.80 17 0 -2 34.77 3.81 -17 0 -3 2.60 2.86 17 0 3 1.95 1.72 -17 0 -3 0.56 1.68 17 0 -3 -0.06 1.79 17 0 -3 1.20 2.93 17 -1 0 1.02 1.70 -17 -1 0 0.94 2.11 -17 1 0 0.14 1.76 17 1 0 0.55 1.40 -17 -1 0 1.65 2.19 17 1 0 0.09 2.15 -17 1 0 -0.83 1.70 17 -1 0 0.87 1.62 -17 1 -1 38.64 3.25 17 -1 -1 35.65 6.26 17 1 1 39.87 3.80 -17 1 -1 36.78 5.02 17 1 1 41.32 5.52 -17 -1 1 38.60 3.37 17 -1 -1 42.57 6.37 -17 -1 1 40.93 4.78 17 -1 1 42.29 6.80 -17 -1 -1 38.42 5.47 17 1 -1 37.52 3.58 17 -1 1 36.56 6.38 -17 -1 -1 41.53 5.71 17 1 -1 40.13 3.65 17 1 2 49.21 4.07 -17 1 -2 54.89 6.29 17 1 2 46.48 6.57 -17 1 -2 47.12 4.96 -17 -1 2 48.90 4.95 -17 -1 2 50.67 5.47 17 -1 -2 46.40 4.72 17 -1 -2 48.35 4.72 17 1 -2 48.42 6.27 17 1 -2 47.95 6.31 -17 -1 -2 53.47 6.68 17 -1 2 46.22 4.41 17 -1 2 48.30 7.98 -17 -1 -2 50.77 4.46 17 -2 0 -1.70 1.76 -17 -2 0 0.40 1.40 17 2 0 0.17 1.94 17 2 0 -1.29 2.02 -17 -2 0 -0.01 2.15 17 -2 0 0.14 2.76 -17 -2 1 8.55 3.38 17 -2 -1 11.26 2.81 17 2 1 6.71 3.07 -17 2 -1 5.18 2.73 -17 2 -1 7.01 1.79 -17 -2 1 8.77 2.26 17 -2 -1 10.22 4.48 17 2 1 8.65 3.44 17 -2 1 11.05 4.63 -17 -2 -1 7.53 2.43 -17 -2 -1 9.35 3.68 17 2 -1 8.41 2.01 17 -2 1 11.88 2.78 17 2 -1 8.99 2.15 17 -2 -2 1.51 2.97 17 2 2 -0.77 1.25 -17 2 -2 -1.83 2.19 -17 -2 2 -1.31 1.38 -17 2 -2 2.11 1.84 17 2 2 -1.33 2.58 17 -2 -2 -2.15 1.82 -17 -2 2 1.28 2.00 17 2 -2 -1.49 2.19 -17 -2 -2 -0.89 2.58 17 -2 2 -1.02 2.22 17 2 -2 -0.75 1.41 17 -2 2 -0.92 2.03 -17 -2 -2 2.04 1.57 -17 -3 0 0.14 1.56 17 3 0 -1.59 1.82 -17 -3 0 0.06 2.67 17 -3 0 -2.20 2.01 17 -3 0 0.00 2.10 17 -3 -1 12.97 5.35 -17 -3 1 12.72 2.74 17 -3 -1 13.78 5.70 -17 -3 1 14.97 2.49 -17 -3 -1 10.42 4.79 -17 -3 -1 13.68 2.84 17 3 -1 11.15 3.63 17 -3 1 11.45 3.70 17 3 -1 11.55 3.29 17 -3 1 14.36 3.41 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 26846 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 1/2+X,1/2-Y,1/2-Z 3 -X,1/2+Y,-Z 4 1/2-X,-Y,1/2+Z 5 -X,-Y,-Z 6 -1/2-X,-1/2+Y,-1/2+Z 7 +X,-1/2-Y,+Z 8 -1/2+X,+Y,-1/2-Z 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 Cl1 Cl 0.60928(3) 0.7500 0.70836(5) 0.02013(15) Uani 1 2 d S T P N1 N 0.54695(8) 0.64504(10) 0.24964(12) 0.0162(2) Uani 1 1 d . . . C1 C 0.56672(13) 0.7500 0.3262(2) 0.0169(4) Uani 1 2 d S T P H1 H 0.5929 0.7500 0.4277 0.020 Uiso 1 2 calc R U P C2 C 0.56470(10) 0.51605(13) 0.30469(15) 0.0212(3) Uani 1 1 d . . . H2A H 0.5046 0.4652 0.2931 0.025 Uiso 1 1 calc R U . H2B H 0.5836 0.5188 0.4136 0.025 Uiso 1 1 calc R U . H2C H 0.6178 0.4772 0.2444 0.025 Uiso 1 1 calc R U . C3 C 0.50411(9) 0.67538(11) 0.09863(14) 0.0147(3) Uani 1 1 d . . . H3 H 0.5449 0.6403 0.0125 0.018 Uiso 1 1 calc R U . C4 C 0.39305(9) 0.64112(12) 0.07842(14) 0.0155(3) Uani 1 1 d . . . H4 H 0.3787 0.5524 0.0425 0.019 Uiso 1 1 calc R U . C5 C 0.34069(9) 0.68290(12) 0.22361(14) 0.0150(3) Uani 1 1 d . . . C6 C 0.30364(9) 0.61475(13) 0.34734(15) 0.0176(3) Uani 1 1 d . . . H6 H 0.3050 0.5241 0.3482 0.021 Uiso 1 1 calc R U . C7 C 0.26426(9) 0.68331(13) 0.47088(15) 0.0190(3) Uani 1 1 d . . . H7 H 0.2371 0.6386 0.5561 0.023 Uiso 1 1 calc R U . C8 C 0.36401(14) 0.7500 -0.0341(2) 0.0178(4) Uani 1 2 d S T P H8A H 0.2930 0.7500 -0.0595 0.021 Uiso 1 2 calc R U P H8B H 0.4038 0.7500 -0.1297 0.021 Uiso 1 2 calc R U P 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 0.0189(2) 0.0280(3) 0.0135(2) 0.000 -0.00075(15) 0.000 N1 0.0152(5) 0.0199(5) 0.0135(5) 0.0018(4) -0.0010(4) 0.0019(4) C1 0.0120(8) 0.0250(9) 0.0137(8) 0.000 0.0005(6) 0.000 C2 0.0236(6) 0.0210(6) 0.0190(6) 0.0048(5) -0.0008(5) 0.0032(5) C3 0.0150(5) 0.0173(6) 0.0119(5) 0.0002(4) 0.0005(4) 0.0013(5) C4 0.0154(5) 0.0163(6) 0.0146(6) -0.0010(5) -0.0019(4) -0.0006(5) C5 0.0113(5) 0.0174(6) 0.0163(6) -0.0005(5) -0.0015(4) -0.0003(5) C6 0.0140(6) 0.0187(6) 0.0199(6) 0.0021(5) -0.0016(5) -0.0020(5) C7 0.0139(6) 0.0261(7) 0.0171(6) 0.0031(5) 0.0009(5) -0.0018(5) C8 0.0179(8) 0.0208(9) 0.0146(8) 0.000 -0.0024(7) 0.000 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 for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (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 C1 N1 C2 125.37(11) . . C1 N1 C3 110.56(11) . . C2 N1 C3 124.07(10) . . N1 C1 N1 113.84(16) 7_575 . N1 C1 H1 123.1 7_575 . N1 C1 H1 123.1 . . N1 C2 H2A 109.5 . . N1 C2 H2B 109.5 . . H2A C2 H2B 109.5 . . N1 C2 H2C 109.5 . . H2A C2 H2C 109.5 . . H2B C2 H2C 109.5 . . N1 C3 C4 115.71(10) . . N1 C3 C3 102.50(6) . 7_575 C4 C3 C3 103.29(6) . 7_575 N1 C3 H3 111.6 . . C4 C3 H3 111.6 . . C3 C3 H3 111.6 7_575 . C5 C4 C8 101.04(10) . . C5 C4 C3 107.17(10) . . C8 C4 C3 98.49(11) . . C5 C4 H4 115.9 . . C8 C4 H4 115.9 . . C3 C4 H4 115.9 . . C6 C5 C5 121.05(8) . 7_575 C6 C5 C4 131.93(12) . . C5 C5 C4 106.83(7) 7_575 . C5 C6 C7 117.99(12) . . C5 C6 H6 121.0 . . C7 C6 H6 121.0 . . C6 C7 C7 120.94(8) . 7_575 C6 C7 H7 119.5 . . C7 C7 H7 119.5 7_575 . C4 C8 C4 94.56(13) . 7_575 C4 C8 H8A 112.8 . . C4 C8 H8A 112.8 7_575 . C4 C8 H8B 112.8 . . C4 C8 H8B 112.8 7_575 . H8A C8 H8B 110.3 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 N1 C1 1.3125(14) . N1 C2 1.4536(16) . N1 C3 1.4688(15) . C1 N1 1.3124(14) 7_575 C1 H1 0.9500 . C2 H2A 0.9800 . C2 H2B 0.9800 . C2 H2C 0.9800 . C3 C4 1.5620(17) . C3 C3 1.564(2) 7_575 C3 H3 1.0000 . C4 C5 1.5118(17) . C4 C8 1.5528(17) . C4 H4 1.0000 . C5 C6 1.3843(18) . C5 C5 1.406(2) 7_575 C6 C7 1.3970(18) . C6 H6 0.9500 . C7 C7 1.398(3) 7_575 C7 H7 0.9500 . C8 C4 1.5528(17) 7_575 C8 H8A 0.9900 . C8 H8B 0.9900 . 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_4 C2 N1 C1 N1 177.85(9) . 7_575 C3 N1 C1 N1 -2.0(2) . 7_575 C1 N1 C3 C4 -110.47(13) . . C2 N1 C3 C4 69.67(15) . . C1 N1 C3 C3 1.12(11) . 7_575 C2 N1 C3 C3 -178.74(10) . 7_575 N1 C3 C4 C5 43.74(14) . . C3 C3 C4 C5 -67.39(9) 7_575 . N1 C3 C4 C8 148.14(11) . . C3 C3 C4 C8 37.02(8) 7_575 . C8 C4 C5 C6 152.26(14) . . C3 C4 C5 C6 -105.17(15) . . C8 C4 C5 C5 -32.74(9) . 7_575 C3 C4 C5 C5 69.83(9) . 7_575 C5 C5 C6 C7 1.36(14) 7_575 . C4 C5 C6 C7 175.77(12) . . C5 C6 C7 C7 -1.36(13) . 7_575 C5 C4 C8 C4 49.74(13) . 7_575 C3 C4 C8 C4 -59.73(13) . 7_575