#------------------------------------------------------------------------------ #$Date: 2021-09-08 05:04:43 +0300 (Wed, 08 Sep 2021) $ #$Revision: 269045 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243908.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2243908 loop_ _publ_author_name 'Shikhaliyev, Namiq Q.' 'Atio\(glu, Zeliha' 'Akkurt, Mehmet' 'Suleymanova, Gulnar T.' 'Babayeva, Gulnare V.' 'Mlowe, Sixberth' _publ_section_title ; Crystal structure and Hirshfeld surface analysis of (E)-4-({2,2-dichloro-1-[4-(dimethylamino)phenyl]ethenyl}diazenyl)benzonitrile ; _journal_coeditor_code VM2253 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first ; ; _journal_paper_doi 10.1107/S2056989021009154 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac 'C17 H14 Cl2 N4' _chemical_formula_moiety 'C17 H14 Cl2 N4' _chemical_formula_sum 'C17 H14 Cl2 N4' _chemical_formula_weight 345.22 _chemical_name_systematic (E)-4-({2,2-Dichloro-1-[4-(dimethylamino)phenyl]ethenyl}diazenyl)benzonitrile _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary difmap _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 104.39(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.396(3) _cell_length_b 6.5280(7) _cell_length_c 20.758(3) _cell_measurement_reflns_used 600 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.0 _cell_measurement_theta_min 2.0 _cell_volume 1627.1(5) _computing_cell_refinement ; iMosflm (Battye et al., 2011) ; _computing_data_collection ; Marccd(Doyle, 2011) ; _computing_data_reduction ; iMosflm (Battye et al., 2011) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) ; _computing_publication_material ; PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Rayonix SX165 CCD' _diffrn_measurement_method '/f scan' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.79475 _diffrn_reflns_av_R_equivalents 0.0657 _diffrn_reflns_av_unetI/netI 0.0439 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 21540 _diffrn_reflns_theta_full 28.480 _diffrn_reflns_theta_max 31.015 _diffrn_reflns_theta_min 1.952 _exptl_absorpt_coefficient_mu 0.542 _exptl_absorpt_correction_T_max 0.966 _exptl_absorpt_correction_T_min 0.939 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SCALA; Evans, 2006) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.409 _exptl_crystal_description prism _exptl_crystal_F_000 712 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.343 _refine_diff_density_min -0.358 _refine_ls_extinction_coef 0.0082(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 211 _refine_ls_number_reflns 3712 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all 0.0561 _refine_ls_R_factor_gt 0.0403 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.5596P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1010 _refine_ls_wR_factor_ref 0.1097 _reflns_number_gt 2913 _reflns_number_total 3712 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file vm2253sup1.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2243908 _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_min 0.947 _shelx_estimated_absorpt_t_max 0.973 _shelx_hkl_file ; 0 0 2 156.87 12.57 0 0 -2 146.46 11.74 0 0 3 -0.09 0.65 0 0 -3 0.34 0.63 0 0 4 181.77 14.69 0 0 -4 173.59 14.04 0 0 5 -0.68 0.93 0 0 -5 -1.15 1.13 0 0 6 4121.48 325.93 0 0 -6 5031.10 397.93 0 0 7 0.09 1.29 0 0 -7 -0.16 1.13 0 0 8 0.63 1.33 0 0 -8 1.78 1.15 0 0 9 0.93 1.31 0 0 -9 0.99 1.11 0 0 10 360.69 29.00 0 0 -10 395.45 31.80 0 0 11 1.33 1.56 0 0 11 0.05 1.29 0 0 -11 0.38 1.49 0 0 12 336.08 27.15 0 0 12 342.63 27.67 0 0 -12 298.62 24.20 0 0 13 0.18 1.63 0 0 13 2.26 1.76 0 0 -13 1.44 1.58 0 0 14 204.31 16.79 0 0 14 219.96 18.01 0 0 -14 210.57 17.24 0 0 15 0.97 1.76 0 0 15 -1.29 1.65 0 0 -15 1.15 1.65 0 0 16 210.45 17.36 0 0 16 197.50 16.34 0 0 -16 195.06 16.09 0 0 17 0.29 1.96 0 0 17 -2.32 2.03 0 0 -17 -0.54 1.69 0 0 18 15.26 2.62 0 0 18 23.25 3.21 0 0 -18 14.20 2.30 0 0 19 5.19 2.84 0 0 19 2.64 2.78 0 0 19 0.59 2.01 0 0 19 -2.84 1.85 0 0 -19 1.40 1.76 0 0 20 53.11 4.90 0 0 20 44.22 4.72 0 0 20 50.69 5.03 0 0 20 53.92 5.26 0 0 -20 57.42 5.39 0 0 21 2.84 3.63 0 0 21 2.78 3.70 0 0 21 -0.34 2.55 0 0 21 -2.23 2.44 0 0 22 111.39 7.45 0 0 22 124.66 8.24 0 0 22 126.78 10.92 0 0 22 147.50 12.53 0 0 23 -6.43 5.17 0 0 23 -1.02 4.63 0 0 23 -1.69 2.37 0 0 23 4.97 2.60 0 0 24 22.95 5.94 0 0 24 35.21 5.85 0 0 24 36.86 4.58 0 0 24 36.70 4.65 0 0 25 1.24 6.39 0 0 25 -0.34 5.76 0 0 25 -0.88 3.02 0 0 25 -2.84 3.34 0 0 26 11.76 7.40 0 0 26 8.08 7.90 0 0 26 5.96 3.18 0 0 26 5.71 3.18 0 -1 1 1416.11 112.07 0 -1 -1 1528.97 120.98 0 1 1 1359.01 107.57 0 1 -1 1424.91 112.72 0 1 -2 111.86 5.06 0 -1 2 102.04 8.24 0 -1 -2 126.31 10.22 0 1 2 104.21 8.49 0 1 2 122.83 9.95 0 1 -2 104.17 8.37 0 -1 3 1.51 0.45 0 1 -3 0.54 0.38 0 -1 3 -0.23 0.65 0 -1 -3 0.25 0.74 0 -1 -3 0.05 0.84 0 1 3 -0.41 0.86 0 1 3 0.70 0.77 0 1 -3 -0.07 0.61 0 -1 4 302.90 13.45 0 -1 4 328.64 26.23 0 -1 -4 275.37 22.14 0 1 4 279.66 22.44 0 1 4 277.40 22.30 0 1 -4 302.23 24.13 0 -1 -5 9999.00 790.44 0 -1 6 122.52 5.76 0 -1 6 119.31 9.84 0 -1 -6 120.33 10.00 0 1 6 138.65 11.40 0 1 6 121.32 10.00 0 1 -6 130.51 10.79 0 -1 7 85.73 4.31 0 -1 7 88.95 7.52 0 -1 -7 96.42 8.22 0 1 7 73.47 6.41 0 1 7 79.45 6.86 0 -1 8 5.64 1.26 0 -1 8 6.05 1.44 0 -1 -8 3.66 1.42 0 1 8 4.33 1.49 0 1 8 4.49 1.47 0 1 -8 4.56 1.24 0 -1 9 -0.95 1.17 0 -1 9 0.02 1.20 0 -1 -9 1.29 1.31 0 1 9 2.12 1.29 0 1 9 -0.38 1.26 0 1 -9 1.04 1.06 0 -1 10 446.23 20.11 0 -1 10 396.80 31.85 0 -1 -10 416.21 33.50 0 1 10 386.87 31.13 0 1 10 424.56 34.10 0 1 -10 391.61 31.37 0 -1 11 147.01 7.25 0 -1 11 147.32 12.23 0 -1 -11 136.65 11.42 0 1 11 149.22 12.37 0 1 11 185.72 15.30 0 1 -11 153.39 12.78 0 -1 12 2.96 1.56 0 -1 12 1.51 1.35 0 -1 -12 -0.61 1.56 0 1 12 -0.27 1.35 0 1 12 1.20 1.60 0 1 -12 -0.09 1.44 0 -1 13 56.54 3.66 0 -1 13 67.08 6.05 0 -1 -13 54.13 4.99 0 1 13 52.43 4.81 0 1 13 56.61 5.35 0 1 -13 55.86 5.21 0 -1 14 0.95 1.87 0 -1 14 0.38 1.67 0 -1 14 2.82 1.83 0 -1 -14 1.74 1.67 0 1 14 0.32 1.49 0 1 14 0.77 1.69 0 1 -14 0.84 1.72 0 -1 15 9.48 2.37 0 -1 15 7.61 1.94 0 -1 15 8.78 2.10 0 -1 -15 9.50 2.19 0 1 15 7.36 2.17 0 1 15 8.31 2.19 0 1 -15 8.74 2.03 0 -1 16 53.04 3.97 0 -1 16 60.38 5.67 0 -1 16 58.26 5.48 0 -1 -16 51.06 4.97 0 1 16 51.82 4.97 0 1 16 51.17 5.03 0 1 -16 44.33 4.45 0 -1 17 6.59 2.71 0 -1 17 1.40 2.51 0 -1 17 4.33 2.10 0 -1 17 6.57 2.03 0 -1 -17 4.92 1.90 0 1 17 2.03 2.21 0 1 17 8.67 2.37 0 1 -17 5.19 1.78 0 -1 18 197.16 10.07 0 -1 18 206.82 10.54 0 -1 18 193.32 15.98 0 -1 18 195.33 16.18 0 1 18 183.37 15.28 0 1 18 248.06 20.38 0 1 -18 205.94 16.95 0 -1 19 0.09 3.02 0 -1 19 0.43 2.84 0 -1 19 2.44 2.10 0 -1 19 0.05 2.23 0 1 19 11.65 2.71 0 1 19 0.81 2.14 0 1 -19 6.09 2.05 0 -1 20 220.36 11.17 0 -1 20 203.21 10.59 0 1 20 212.17 11.35 0 -1 20 202.46 16.75 0 -1 20 203.48 16.84 0 1 20 196.50 16.34 0 1 20 202.33 16.66 0 1 -20 188.94 15.55 0 -1 21 0.97 3.57 0 -1 21 1.20 3.70 0 1 21 -3.81 3.50 0 -1 21 -2.23 2.46 0 -1 21 0.18 2.14 0 1 21 0.32 1.67 0 1 21 1.38 2.48 0 1 -21 -1.56 1.96 0 -1 22 12.46 4.47 0 -1 22 11.60 4.18 0 1 22 17.18 4.60 0 -1 22 20.16 3.23 0 -1 22 13.05 2.91 0 1 22 22.89 3.59 0 1 22 17.18 3.27 0 1 -22 17.45 2.64 0 -1 23 2.35 4.60 0 -1 23 6.12 4.69 0 1 23 -2.23 4.60 0 1 23 0.81 4.67 0 -1 23 1.76 2.69 0 -1 23 -1.06 2.71 0 1 23 1.26 2.71 0 1 23 7.25 2.64 0 -1 24 -2.84 5.73 0 -1 24 -3.95 5.73 0 1 24 8.55 5.73 0 1 24 1.65 5.15 0 -1 24 -1.26 2.93 0 -1 24 0.25 2.84 0 1 24 -0.97 2.64 0 1 24 1.38 2.53 0 -1 25 7.09 6.37 0 -1 25 -3.88 6.37 0 1 25 -2.78 5.33 0 1 25 -5.21 6.16 0 -1 25 -4.74 3.14 0 -1 25 -3.88 3.41 0 1 25 -1.56 3.07 0 1 25 0.05 3.23 0 -2 0 785.25 62.25 0 2 0 790.89 62.70 0 -2 1 143.85 11.56 0 -2 -1 143.76 11.60 0 2 1 142.13 11.47 0 2 -1 144.57 11.60 0 2 -2 1096.50 48.21 0 -2 2 1170.54 92.70 0 -2 -2 1102.37 87.37 0 2 2 1146.61 90.87 0 2 -2 1144.13 90.60 0 2 -3 178.90 8.24 0 -2 3 182.28 14.65 0 -2 -3 175.63 14.22 0 2 3 200.54 16.21 0 2 3 191.45 15.48 0 2 -3 184.27 14.76 0 2 -4 342.86 15.24 0 -2 4 365.43 29.12 0 -2 -4 339.24 27.15 0 2 4 327.96 26.27 0 2 4 315.09 25.28 0 2 -4 326.60 26.02 0 2 -5 6.52 0.63 0 -2 5 8.28 1.20 0 2 5 8.26 1.40 0 2 5 5.94 1.22 0 2 -5 6.73 1.24 0 -2 6 5.71 1.15 0 2 6 6.52 1.38 0 2 6 4.72 1.22 0 2 -6 4.29 1.11 0 -2 7 77.13 6.55 0 2 7 82.11 7.02 0 2 7 77.28 6.70 0 2 -7 85.50 7.18 0 -2 8 37.13 3.50 0 2 8 32.89 3.34 0 2 8 41.03 3.81 0 2 -8 36.09 3.45 0 -2 9 205.06 16.70 0 2 9 216.52 17.65 0 2 9 204.27 16.73 0 2 -9 218.29 17.70 0 -2 10 1064.23 47.49 0 -2 10 1108.24 49.48 0 -2 10 1084.77 86.15 0 2 10 1176.63 93.56 0 2 10 1070.10 85.00 0 2 -10 1069.19 84.84 0 -2 11 345.34 15.46 0 -2 11 352.56 15.75 0 -2 11 361.59 29.07 0 2 11 360.46 29.05 0 2 11 355.27 28.55 0 2 -11 337.89 27.18 0 -2 12 627.93 27.81 0 -2 12 598.81 26.52 0 -2 12 606.49 48.42 0 2 12 610.77 48.75 0 2 12 559.31 44.76 0 2 -12 643.95 51.33 0 -2 13 186.48 8.60 0 -2 13 198.31 9.16 0 -2 13 185.38 15.24 0 2 13 167.09 13.84 0 2 13 164.95 13.75 0 2 -13 175.78 14.51 0 -2 14 177.09 8.26 0 -2 14 201.47 9.41 0 -2 14 184.79 15.26 0 2 14 193.80 15.98 0 2 14 197.52 16.34 0 2 -14 195.83 16.16 0 -2 15 362.27 29.25 0 -2 15 391.38 31.60 0 2 15 376.26 30.40 0 2 15 375.58 30.34 0 2 -15 360.46 29.18 0 -2 16 455.03 20.47 0 -2 16 479.41 21.58 0 -2 16 518.01 41.60 0 -2 16 551.86 44.26 0 2 16 404.93 32.68 0 2 16 513.49 41.21 0 2 -16 455.03 36.63 0 -2 17 12.75 2.12 0 -2 17 12.30 2.32 0 -2 17 14.87 2.71 0 -2 17 13.68 2.46 0 2 17 17.40 3.02 0 2 17 12.44 2.12 0 2 -17 13.07 2.57 0 -2 18 10.52 2.21 0 -2 18 13.63 2.51 0 -2 18 8.62 2.60 0 -2 18 17.02 2.96 0 2 18 13.07 2.53 0 2 18 18.26 3.00 0 2 -18 11.65 2.30 0 -2 19 29.07 3.05 0 -2 19 26.43 3.27 0 -2 19 33.63 4.06 0 -2 19 38.94 4.38 0 2 19 35.55 3.90 0 2 19 35.78 3.95 0 2 -19 40.20 4.18 0 -2 20 45.44 4.81 0 -2 20 37.76 4.27 0 2 20 47.02 4.63 0 2 20 59.34 5.85 0 2 -20 43.31 4.27 0 -2 21 -3.41 2.98 0 -2 21 3.21 3.48 0 2 21 8.92 4.04 0 -2 21 1.38 2.84 0 -2 21 -0.88 2.10 0 2 21 1.20 2.48 0 2 21 -0.65 2.12 0 2 -21 -0.52 2.35 0 -2 22 165.85 8.71 0 -2 22 154.88 8.42 0 2 22 169.67 9.39 0 -2 22 148.11 12.55 0 -2 22 181.02 15.26 0 2 22 170.59 14.36 0 2 22 215.26 17.74 0 2 -22 179.24 14.92 0 -2 23 25.08 3.45 0 -2 23 34.94 4.33 0 2 23 31.24 5.21 0 -2 23 37.49 4.88 0 -2 23 53.04 5.82 0 2 23 45.82 5.03 0 2 23 41.17 4.97 0 -2 24 -1.78 2.55 0 -2 24 4.47 3.77 0 2 24 3.81 5.24 0 -2 24 2.39 3.27 0 -2 24 -9.16 3.57 0 2 24 -6.61 2.80 0 2 24 2.19 2.84 0 2 25 143.42 10.25 0 2 25 147.95 9.93 0 -2 25 126.76 11.85 0 -2 25 148.43 13.09 0 2 25 151.23 12.87 0 2 25 131.45 11.47 0 3 -1 3.57 1.81 0 -3 1 1.40 0.70 0 -3 -1 3.27 0.90 0 3 1 2.87 0.86 0 3 -1 1.49 0.68 0 3 -2 2.19 1.58 0 -3 2 2.78 0.72 0 -3 -2 3.02 0.97 0 3 2 2.28 0.99 0 3 2 3.09 0.88 0 3 -2 2.08 0.65 0 3 -3 215.92 10.11 0 -3 3 212.89 17.04 0 -3 -3 194.11 15.66 0 3 3 236.09 19.00 0 3 3 222.55 17.90 0 3 -3 211.22 16.91 0 3 -4 -0.54 1.02 0 -3 4 -0.52 0.74 0 -3 -4 1.08 1.02 0 3 4 1.56 1.06 0 3 4 0.61 0.97 0 3 -4 -0.47 0.72 0 3 -5 460.22 20.43 0 -3 5 453.45 36.09 0 3 5 446.68 35.71 0 3 5 504.24 40.24 0 3 -5 520.72 41.40 0 3 -6 1.94 0.65 0 -3 6 0.05 0.86 0 3 6 1.24 1.26 0 3 6 -0.99 1.04 0 3 -6 -0.72 0.79 0 -3 7 716.18 56.95 0 3 7 782.31 62.32 0 3 7 649.82 51.73 0 3 -7 699.03 55.59 0 -3 8 5.24 1.38 0 3 8 4.13 1.33 0 3 8 4.47 1.51 0 3 -8 5.35 1.38 0 -3 9 224.24 18.17 0 3 9 200.68 16.39 0 3 9 196.66 16.12 0 3 -9 195.17 15.91 0 -3 10 22.28 2.53 0 3 10 19.59 2.46 0 3 10 24.29 2.87 0 3 -10 26.48 2.82 0 -3 11 200.07 16.32 0 3 11 169.94 13.99 0 3 11 168.76 13.88 0 3 -11 195.17 15.96 0 -3 12 101.84 8.69 0 3 12 104.14 9.03 0 3 12 110.37 9.37 0 3 -12 117.10 9.75 0 -3 13 -1.08 1.53 0 3 13 0.25 1.85 0 3 13 0.56 1.92 0 3 -13 1.11 1.49 0 -3 14 8.04 2.03 0 3 14 9.43 2.08 0 3 14 9.16 2.32 0 3 -14 10.20 1.96 0 -3 15 318.70 25.82 0 3 15 313.06 25.42 0 3 15 360.46 29.21 0 3 -15 388.90 31.40 0 -3 16 2.91 2.10 0 -3 16 1.22 2.05 0 3 16 -0.20 1.90 0 3 16 2.82 2.32 0 3 -16 0.47 1.92 0 -3 17 6.09 2.30 0 -3 17 11.96 2.57 0 3 17 12.80 2.23 0 3 17 10.97 2.32 0 3 -17 10.43 2.35 0 -3 18 2.96 2.37 0 -3 18 8.46 2.39 0 3 18 5.67 2.30 0 3 18 3.97 2.32 0 3 -18 6.68 2.03 0 -3 19 8.60 2.84 0 -3 19 9.39 3.00 0 3 19 9.14 1.92 0 3 19 9.68 2.44 0 3 -19 12.84 2.78 0 3 20 133.21 8.04 0 -3 20 116.90 10.27 0 -3 20 132.49 11.38 0 3 20 125.86 10.92 0 3 20 137.07 11.58 0 3 -20 113.46 9.98 0 3 21 129.47 8.08 0 -3 21 124.77 10.95 0 -3 21 132.29 11.40 0 3 21 116.94 10.22 0 3 21 136.49 11.58 0 3 -21 135.13 11.65 0 3 22 92.70 6.86 0 -3 22 75.27 7.16 0 -3 22 79.79 7.67 0 3 22 89.18 7.90 0 3 22 102.59 9.21 0 3 -22 85.52 7.92 0 3 23 -1.60 5.33 0 -3 23 1.85 3.59 0 -3 23 3.66 3.59 0 3 23 0.36 2.69 0 3 23 0.99 2.91 0 3 24 15.51 6.18 0 -3 24 13.16 4.63 0 -3 24 10.47 4.42 0 3 24 8.94 3.41 0 3 24 11.04 3.61 0 4 0 16.39 2.28 0 -4 0 17.74 1.83 0 4 0 16.93 1.76 0 4 1 44.28 3.41 0 4 -1 56.63 3.86 0 -4 1 45.46 3.90 0 -4 -1 41.06 3.66 0 4 1 49.86 4.29 0 4 1 48.51 4.20 0 4 -1 47.40 4.09 0 4 -2 10.54 2.26 0 -4 2 11.56 1.35 0 -4 -2 11.08 1.56 0 4 2 13.23 1.72 0 4 2 11.56 1.53 0 4 -2 12.08 1.44 0 4 -3 148.09 7.58 0 -4 3 143.30 11.58 0 -4 -3 154.09 12.57 0 4 3 135.99 11.08 0 4 3 136.96 11.29 0 4 -3 150.23 12.14 0 4 -4 36.86 2.64 0 -4 4 42.28 3.66 0 -4 -4 41.21 3.79 0 4 4 40.36 3.84 0 4 4 33.41 3.25 0 4 -4 32.57 2.91 0 4 -5 73.72 3.93 0 -4 5 73.27 6.09 0 4 5 73.38 6.34 0 4 5 71.05 6.21 0 4 -5 76.56 6.30 0 4 -6 59.54 3.23 0 -4 6 68.26 5.76 0 4 6 69.97 6.07 0 4 6 74.39 6.52 0 4 -6 69.05 5.76 0 4 -7 9.28 1.11 0 -4 7 14.90 1.78 0 4 7 12.23 2.01 0 4 7 12.23 1.87 0 4 -7 13.18 1.65 0 -4 8 62.27 5.39 0 4 8 65.73 5.85 0 4 8 54.53 4.99 0 4 -8 64.17 5.48 0 -4 9 316.67 25.46 0 4 9 316.22 25.62 0 4 9 270.18 21.87 0 4 -9 293.20 23.59 0 -4 10 35.73 3.57 0 4 10 32.71 3.48 0 4 10 34.65 3.66 0 4 -10 35.57 3.66 0 -4 11 288.68 23.27 0 4 11 293.65 23.88 0 4 11 346.02 27.97 0 4 -11 280.33 22.64 0 -4 12 107.30 9.14 0 4 12 108.43 9.34 0 4 12 111.93 9.64 0 4 -12 120.26 10.07 0 -4 13 203.93 16.75 0 4 13 194.36 16.00 0 4 13 206.39 17.04 0 4 -13 211.54 17.18 0 -4 14 6.59 2.21 0 4 14 3.90 2.10 0 4 14 8.51 2.32 0 4 -14 6.79 2.17 0 -4 15 18.40 2.93 0 -4 15 20.77 3.05 0 4 15 16.43 2.98 0 4 15 15.21 2.55 0 4 -15 17.02 2.82 0 -4 16 26.48 3.41 0 -4 16 30.27 3.72 0 4 16 21.89 3.25 0 4 16 35.35 3.97 0 4 -16 34.38 3.77 0 -4 17 110.49 9.73 0 -4 17 115.45 10.04 0 4 17 112.56 9.77 0 4 17 106.47 9.16 0 4 -17 126.44 10.77 0 4 18 7.85 3.09 0 -4 18 6.37 3.14 0 -4 18 10.45 3.05 0 4 18 7.06 2.62 0 4 18 4.88 2.44 0 4 -18 5.55 2.53 0 4 19 -2.19 3.75 0 -4 19 3.11 3.02 0 -4 19 0.11 3.02 0 4 19 0.43 1.81 0 4 19 0.56 2.19 0 4 -19 1.02 2.80 0 4 20 23.68 4.49 0 -4 20 35.08 4.74 0 -4 20 33.74 4.65 0 4 20 33.47 4.20 0 4 20 29.86 3.93 0 4 -20 34.08 4.38 0 4 21 0.56 4.54 0 -4 21 -1.02 3.16 0 -4 21 3.05 3.30 0 4 21 0.93 3.05 0 4 21 3.05 2.60 0 4 -21 7.36 3.43 0 4 22 17.02 5.62 0 -4 22 6.34 4.00 0 -4 22 9.16 4.13 0 4 22 8.04 3.16 0 4 22 4.94 3.30 0 5 1 3.25 2.62 0 5 -1 9.39 2.21 0 -5 1 3.70 1.15 0 -5 -1 1.53 1.20 0 5 1 3.45 1.24 0 5 1 3.18 1.11 0 5 -1 2.26 0.95 0 5 -1 7.34 1.29 0 5 2 77.51 5.39 0 5 -2 72.75 4.67 0 -5 2 66.47 5.55 0 -5 -2 75.66 6.39 0 5 2 73.88 6.30 0 5 2 72.00 6.07 0 5 -2 74.53 6.21 0 5 3 5.06 2.82 0 5 -3 6.14 2.53 0 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5 -9 -0.74 2.19 3 -5 9 0.65 2.01 3 5 9 2.05 1.87 3 5 9 3.68 1.94 -3 5 -9 -1.17 1.96 -3 5 -10 0.74 1.78 3 -5 10 -2.03 2.10 3 5 10 0.95 2.08 3 5 10 1.35 1.99 -3 5 -10 1.35 2.12 3 -5 11 2.93 2.23 3 5 11 2.96 2.10 3 5 11 4.29 2.30 -3 5 -11 5.73 2.05 3 -5 12 14.96 2.87 3 5 12 11.56 2.66 3 5 12 16.07 2.93 -3 5 -12 18.69 3.11 3 -5 13 17.38 3.41 3 5 13 11.44 2.53 3 5 13 15.19 2.73 -3 5 -13 12.55 2.73 3 -5 14 21.98 3.86 3 5 14 26.30 3.54 3 5 14 26.72 3.54 -3 5 -14 20.31 3.48 3 -5 15 5.37 3.09 3 5 15 0.65 2.53 3 5 15 5.08 2.48 -3 5 -15 4.40 3.07 3 5 16 55.68 4.79 3 -5 16 54.53 6.16 3 5 16 46.41 5.08 3 5 16 58.68 6.03 -3 5 -16 53.81 5.71 3 5 17 1.76 3.84 3 -5 17 0.43 3.50 3 5 17 -0.02 2.91 3 5 17 -4.40 3.18 -3 5 -17 1.04 3.23 3 5 18 48.12 5.33 3 -5 18 49.88 6.16 3 5 18 33.20 4.45 3 5 18 50.51 5.80 -3 5 -18 37.47 4.92 3 5 19 0.27 4.47 3 -5 19 -2.39 4.27 3 5 19 0.50 3.34 3 5 19 9.84 3.63 -3 5 -19 -0.43 3.66 -3 6 18 9.46 5.12 -3 -6 18 3.59 2.26 -3 -6 18 2.60 2.21 -3 6 18 10.38 3.09 -3 6 18 8.31 2.89 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3.39 -3 6 4 32.73 3.61 3 6 -3 19.86 2.98 -3 6 3 22.41 3.79 3 -6 -3 25.23 3.18 -3 6 3 22.03 2.93 3 6 -2 119.76 6.84 -3 6 2 109.22 7.00 3 -6 -2 107.33 9.30 -3 6 2 113.26 9.68 3 6 -1 53.90 4.51 -3 6 1 43.34 4.36 3 -6 -1 47.04 4.67 -3 6 1 48.57 4.67 3 6 0 3.48 2.75 -3 6 0 3.70 2.96 3 -6 0 6.30 2.05 -3 6 0 3.95 1.85 3 6 1 -0.18 3.00 -3 6 -1 8.26 3.43 3 -6 1 1.96 1.87 -3 6 -1 -0.25 1.69 -3 6 -2 156.51 8.74 3 -6 2 170.28 14.11 -3 6 -2 157.79 12.98 -3 6 -3 11.94 3.25 3 -6 3 14.85 2.64 3 6 3 17.42 2.01 3 6 3 16.36 1.94 -3 6 -3 12.05 2.23 -3 6 -4 38.75 4.24 3 -6 4 28.44 3.52 3 6 4 37.94 3.57 3 6 4 36.18 3.52 -3 6 -4 38.24 3.95 -3 6 -5 -0.56 3.70 3 -6 5 1.65 2.19 3 6 5 -0.54 1.81 3 6 5 3.93 1.94 -3 6 -5 0.45 1.92 -3 6 -6 -0.27 3.63 3 -6 6 6.07 2.51 3 6 6 6.75 2.10 3 6 6 11.01 2.10 -3 6 -6 9.28 2.37 -3 6 -7 88.46 6.05 3 -6 7 79.83 7.29 3 6 7 76.61 6.82 3 6 7 71.01 6.34 -3 6 -7 84.78 7.43 -3 6 -8 7.13 3.84 3 -6 8 15.19 3.09 3 6 8 16.70 2.91 3 6 8 11.17 2.55 -3 6 -8 14.67 2.82 -3 6 -9 58.19 4.60 3 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7 -8 3.59 2.71 -3 7 8 -1.22 4.00 -3 7 8 -0.20 2.62 -3 7 8 -2.39 2.71 3 7 -7 98.64 6.25 3 7 -7 80.65 5.85 -3 7 7 82.90 6.32 3 -7 -7 88.19 8.06 -3 7 7 83.81 7.81 -3 7 7 87.01 8.10 3 7 -6 6.27 3.66 3 7 -6 1.13 3.66 -3 7 6 8.22 3.86 3 -7 -6 3.07 2.62 -3 7 6 1.13 2.53 -3 7 6 -1.76 2.71 3 7 -5 8.37 3.59 3 7 -5 7.49 3.75 -3 7 5 16.07 4.40 3 -7 -5 4.45 3.07 -3 7 5 11.38 3.11 -3 7 5 8.42 2.75 3 7 -4 4.42 3.63 3 7 -4 6.07 3.63 -3 7 4 4.38 3.90 3 -7 -4 1.99 2.75 -3 7 4 2.84 2.71 -3 7 4 5.55 2.75 3 7 -3 42.66 4.56 3 7 -3 33.52 4.38 -3 7 3 30.09 4.65 3 -7 -3 31.49 4.36 -3 7 3 37.83 4.51 -3 7 3 27.99 3.79 3 7 -2 24.78 4.24 3 7 -2 25.01 4.09 -3 7 2 20.77 4.51 3 -7 -2 27.22 4.02 -3 7 2 27.15 3.79 3 7 -1 3.14 3.34 3 7 -1 5.58 3.70 -3 7 1 1.87 4.00 3 -7 -1 -2.62 2.62 -3 7 1 4.74 2.57 3 7 0 4.56 3.57 3 7 0 7.13 3.66 -3 7 0 5.87 4.63 3 -7 0 4.47 2.80 -3 7 0 8.46 2.62 3 7 1 12.73 4.02 -3 7 -1 5.48 4.33 3 -7 1 15.84 3.30 -3 7 -1 10.56 2.84 3 7 2 16.66 3.81 -3 7 -2 19.82 4.97 3 -7 2 24.74 3.54 -3 7 -2 21.56 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4.97 -3 8 6 -2.48 5.55 -3 8 6 5.24 3.48 -3 8 6 2.03 3.52 3 8 -5 26.07 6.55 3 8 -5 39.21 5.64 -3 8 5 32.86 6.95 -3 8 5 29.23 4.18 -3 8 5 28.08 4.40 3 8 -4 -1.29 5.01 3 8 -4 6.05 6.27 -3 8 4 -4.00 5.78 -3 8 4 1.76 3.21 -3 8 4 -2.23 3.14 3 8 -3 11.33 5.55 3 8 -3 23.68 6.32 -3 8 3 32.50 6.84 -3 8 3 19.79 4.06 -3 8 3 16.88 3.72 3 8 -2 8.40 6.16 3 8 -2 5.08 5.01 -3 8 2 2.60 6.70 3 -8 -2 13.23 4.63 -3 8 2 3.61 3.30 -3 8 2 2.82 3.21 3 8 -1 2.87 5.19 3 8 -1 9.66 5.60 -3 8 1 1.40 5.87 3 -8 -1 6.68 4.33 -3 8 1 3.25 3.11 -3 8 1 3.00 2.98 3 8 0 -4.72 5.78 3 8 0 3.75 4.51 -3 8 0 -4.15 6.18 3 -8 0 6.21 3.90 -3 8 0 -2.30 2.91 -3 8 0 0.18 2.64 3 8 1 8.31 5.19 3 8 1 1.99 4.76 -3 8 -1 -2.91 6.41 3 -8 1 7.97 4.00 -3 8 -1 2.51 2.60 -3 8 -1 -0.11 2.71 3 8 2 11.29 6.00 3 8 2 -7.20 4.29 -3 8 -2 3.95 6.41 3 -8 2 2.46 3.63 -3 8 -2 -2.69 2.48 -3 8 -2 0.20 2.62 3 8 3 11.24 4.69 3 8 3 15.69 6.32 -3 8 -3 13.68 7.47 3 -8 3 4.90 3.66 -3 8 -3 4.85 2.62 -3 8 -3 2.42 2.19 3 8 4 5.69 5.51 3 8 4 9.28 4.94 -3 8 -4 2.12 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27.81 3.09 -4 5 4 25.57 3.79 4 -5 -4 32.37 3.66 -4 5 4 25.39 2.91 4 5 -3 34.51 3.23 -4 5 3 33.31 4.00 4 -5 -3 31.98 3.57 -4 5 3 34.65 3.59 4 5 -2 -0.50 2.08 -4 5 2 -1.42 3.00 4 -5 -2 1.11 1.81 -4 5 2 -0.65 1.51 4 5 -1 107.57 6.34 -4 5 1 115.88 6.77 4 -5 -1 106.38 9.16 -4 5 1 100.58 8.64 4 5 0 -2.82 2.23 -4 5 0 -2.08 2.69 4 -5 0 4.22 1.96 -4 5 0 4.47 1.81 4 5 1 132.47 7.43 -4 5 -1 148.88 8.49 4 -5 1 128.50 10.83 -4 5 -1 127.55 10.79 4 5 2 4.15 2.80 -4 5 -2 -4.81 3.09 4 -5 2 1.58 1.76 4 5 2 0.70 0.93 4 5 2 -1.08 0.99 -4 5 -2 -2.26 1.53 4 5 3 153.64 8.49 -4 5 -3 175.15 9.37 4 -5 3 167.64 13.93 4 5 3 175.65 14.24 4 5 3 163.53 13.25 -4 5 -3 189.33 15.55 4 5 4 6.59 2.87 -4 5 -4 3.18 2.78 4 -5 4 4.49 1.99 4 5 4 6.86 1.67 4 5 4 5.89 1.63 -4 5 -4 7.36 1.92 4 5 5 122.99 7.31 -4 5 -5 121.16 7.22 4 -5 5 166.37 13.88 4 5 5 151.75 12.55 4 5 5 143.42 11.87 -4 5 -5 117.39 9.95 4 5 6 2.89 2.89 -4 5 -6 1.33 3.21 4 -5 6 -2.93 2.05 4 5 6 -0.81 1.67 4 5 6 2.26 1.83 -4 5 -6 1.90 1.72 4 5 7 44.89 4.20 -4 5 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6 76.94 5.60 4 -6 -6 73.13 6.66 -4 6 6 79.43 7.11 4 6 -5 -0.84 2.39 -4 6 5 5.37 3.18 4 -6 -5 2.73 2.19 -4 6 5 1.08 2.10 4 6 -4 41.37 3.77 -4 6 4 42.77 4.69 4 -6 -4 44.42 4.65 -4 6 4 42.50 4.38 4 6 -3 1.49 2.71 -4 6 3 0.18 3.72 4 -6 -3 1.29 2.14 -4 6 3 0.59 1.85 4 6 -2 56.04 4.54 -4 6 2 42.61 4.67 4 -6 -2 48.71 4.99 -4 6 2 49.14 4.81 4 6 -1 18.85 3.41 -4 6 1 9.50 3.50 4 -6 -1 12.23 2.60 -4 6 1 16.91 2.53 4 6 0 42.03 3.95 -4 6 0 44.15 4.49 4 -6 0 47.40 4.90 -4 6 0 50.24 4.79 4 6 1 80.10 5.62 -4 6 -1 60.94 5.33 4 -6 1 56.95 5.64 -4 6 -1 74.51 6.57 4 6 2 58.03 4.72 -4 6 -2 50.45 4.76 4 -6 2 63.70 6.12 -4 6 -2 46.41 4.47 4 -6 3 52.91 5.24 4 6 3 51.33 4.40 4 6 3 39.50 3.48 -4 6 -3 39.09 4.15 4 6 4 9.80 3.23 -4 6 -4 5.44 4.09 4 -6 4 5.44 2.66 4 6 4 4.88 1.67 4 6 4 5.17 1.74 -4 6 -4 5.64 2.32 4 6 5 64.03 5.03 -4 6 -5 47.51 4.97 4 -6 5 50.09 5.17 4 6 5 61.91 5.55 4 6 5 49.84 4.83 -4 6 -5 51.01 5.08 4 6 6 3.07 3.18 -4 6 -6 2.69 3.81 4 -6 6 4.22 2.66 4 6 6 6.12 2.39 4 6 6 6.30 2.42 -4 6 -6 5.67 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2.46 14 -3 -11 2.12 4.04 -14 -3 11 -0.41 4.74 14 3 -11 7.02 4.36 -14 3 11 5.30 4.69 14 -3 -11 5.01 3.36 -14 -3 11 5.91 3.79 14 3 -11 4.74 4.13 -14 3 11 4.15 2.71 14 -3 -10 12.82 4.27 -14 -3 10 0.47 5.24 14 3 -10 3.50 4.63 -14 3 10 8.71 4.40 14 -3 -10 15.96 3.88 -14 -3 10 15.48 4.38 14 3 -10 5.58 4.40 -14 3 10 11.62 3.14 14 -3 -9 -0.20 3.79 -14 -3 9 1.11 4.88 14 3 -9 2.44 3.95 -14 3 9 -8.17 4.54 14 -3 -9 -3.81 2.89 -14 -3 9 0.00 3.54 14 3 -9 6.41 4.24 -14 3 9 1.60 2.69 14 -3 -8 6.27 3.97 -14 -3 8 9.43 4.99 14 3 -8 3.63 3.72 -14 3 8 7.27 4.45 14 -3 -8 6.07 3.48 -14 -3 8 6.82 3.77 14 3 -8 -2.55 4.15 -14 3 8 3.30 2.39 14 -3 -7 0.56 4.04 -14 -3 7 -0.07 4.97 14 3 -7 3.61 3.72 -14 3 7 5.73 4.92 14 -3 -7 -0.77 2.39 -14 -3 7 2.30 3.59 14 3 -7 3.25 3.95 -14 3 7 1.08 1.90 14 -3 -6 -1.83 4.33 -14 -3 6 -4.54 5.03 14 3 -6 8.49 3.84 -14 3 6 -1.53 4.38 14 -3 -6 -2.55 3.25 -14 -3 6 -1.96 3.30 14 3 -6 1.78 3.68 -14 3 6 0.99 2.60 14 -3 -5 38.24 4.97 -14 -3 5 34.35 4.74 14 3 -5 40.11 4.92 -14 3 5 45.03 5.91 14 -3 -5 47.08 5.51 -14 -3 5 38.35 5.17 14 3 -5 40.42 5.69 -14 3 5 48.64 5.17 14 -3 -4 -2.82 3.72 14 3 -4 7.22 3.72 -14 3 4 0.25 4.83 14 -3 -4 -0.65 2.89 -14 -3 4 1.38 3.14 14 3 -4 2.84 3.72 -14 3 4 0.34 1.85 14 -3 -3 171.81 9.86 14 3 -3 161.83 9.12 -14 3 3 178.70 10.16 14 -3 -3 152.67 12.93 -14 -3 3 148.31 12.84 14 3 -3 141.88 12.57 -14 3 3 144.57 12.32 14 -3 -2 9.21 4.33 14 3 -2 7.49 3.72 -14 3 2 5.80 4.69 14 -3 -2 7.06 2.66 -14 -3 2 9.05 3.45 14 3 -2 4.15 3.97 -14 3 2 8.06 2.71 14 -3 -1 45.75 5.48 14 3 -1 46.05 5.01 -14 3 1 39.84 5.87 14 -3 -1 48.05 5.12 -14 -3 1 45.59 5.69 14 3 -1 47.11 5.98 -14 3 1 47.94 5.06 14 -3 0 31.13 4.97 14 3 0 29.97 4.42 -14 3 0 23.54 5.46 14 -3 0 20.40 3.54 -14 -3 0 22.14 4.15 14 3 0 22.77 5.06 -14 3 0 21.94 3.54 14 -3 1 5.33 4.47 14 3 1 2.89 3.63 -14 3 -1 13.99 5.87 14 -3 1 8.24 3.48 -14 -3 -1 10.92 3.57 14 3 1 10.74 4.36 -14 3 -1 5.94 2.89 14 -3 2 10.27 4.88 14 3 2 9.59 3.61 -14 3 -2 10.95 5.96 14 -3 2 15.62 3.93 -14 -3 -2 10.34 4.09 14 3 2 11.08 4.20 -14 3 -2 5.30 3.00 -14 3 -3 21.35 3.54 14 4 -9 13.20 6.12 -14 4 9 3.45 5.46 14 4 -9 7.72 4.24 -14 4 9 8.51 2.93 14 -4 -8 0.81 4.74 14 4 -8 9.89 5.06 -14 4 8 0.27 5.01 14 -4 -8 1.35 3.25 -14 -4 8 8.04 3.95 14 4 -8 4.67 4.04 -14 4 8 6.43 2.78 14 -4 -7 0.32 4.63 14 4 -7 -1.92 4.45 -14 4 7 -1.35 5.03 14 -4 -7 -0.74 3.16 -14 -4 7 -3.34 3.86 14 4 -7 2.08 4.09 -14 4 7 1.72 2.51 14 -4 -6 1.81 4.79 14 4 -6 1.49 4.58 -14 4 6 1.76 4.92 14 -4 -6 -2.30 3.43 -14 -4 6 -4.54 3.84 14 4 -6 1.74 3.93 -14 4 6 -1.22 2.01 14 -4 -5 5.98 5.30 14 4 -5 -0.27 4.79 -14 4 5 -0.36 5.30 14 -4 -5 1.67 3.57 -14 -4 5 -0.41 3.50 14 4 -5 1.33 4.22 -14 4 5 4.22 2.71 14 -4 -4 6.91 5.19 14 4 -4 -3.30 4.33 -14 4 4 9.89 5.42 14 -4 -4 3.52 3.59 -14 -4 4 2.78 3.90 14 4 -4 -0.02 4.38 -14 4 4 -0.09 2.78 14 -4 -3 1.92 5.08 14 4 -3 7.95 4.79 -14 4 3 6.52 5.76 14 -4 -3 14.76 4.11 -14 -4 3 8.40 4.33 14 4 -3 10.45 4.85 -14 4 3 8.01 2.69 15 0 -15 30.34 5.44 -15 0 15 26.95 6.73 15 0 -15 23.70 5.12 -15 0 15 26.41 4.15 15 0 -14 -1.13 5.30 -15 0 14 -5.35 6.14 15 0 -14 -4.36 3.70 -15 0 14 3.30 3.30 15 0 -13 4.24 4.47 -15 0 13 -4.81 5.48 15 0 -13 -3.45 3.48 -15 0 13 0.32 3.21 15 0 -12 -4.04 4.00 -15 0 12 2.93 4.85 15 0 -12 3.09 3.18 -15 0 12 1.08 3.23 15 0 -11 58.44 5.71 -15 0 11 62.57 6.00 15 0 -11 56.36 6.50 -15 0 11 72.61 7.36 15 0 -10 7.09 3.75 -15 0 10 -1.69 4.67 15 0 -10 -5.33 3.70 -15 0 10 4.47 3.11 15 0 -9 36.41 4.56 -15 0 9 38.12 5.62 15 0 -9 45.30 5.73 -15 0 9 37.58 4.67 15 0 -8 1.51 3.25 -15 0 8 -1.76 2.69 15 0 -7 21.87 3.84 -15 0 7 21.06 5.01 15 0 -7 18.51 4.11 -15 0 7 23.29 3.81 15 0 -6 2.66 3.36 -15 0 6 -1.15 4.06 15 0 -6 0.29 3.48 -15 0 6 0.00 2.39 15 0 -5 29.55 4.38 -15 0 5 40.27 5.58 15 0 -5 45.26 5.30 -15 0 5 37.72 4.51 15 0 -4 0.56 3.27 -15 0 4 0.99 4.60 15 0 -4 3.61 3.57 -15 0 4 -1.87 2.98 15 0 -3 58.10 5.12 -15 0 3 60.87 5.78 15 0 -3 59.52 6.41 -15 0 3 51.91 5.35 15 0 -2 1.11 3.30 -15 0 2 0.52 4.02 15 0 -2 -5.24 2.96 -15 0 2 -0.74 3.09 15 0 -1 155.92 9.03 -15 0 1 165.09 9.48 15 0 -1 174.61 14.90 -15 0 1 157.91 13.45 15 0 0 1.69 3.86 -15 0 0 4.79 4.15 15 0 0 3.45 3.52 -15 0 0 -2.46 3.05 15 0 1 2.93 3.81 -15 0 -1 1.11 3.86 15 0 1 1.24 3.59 -15 0 -1 1.11 2.71 15 0 2 4.47 3.88 -15 0 -2 -6.46 4.79 15 0 2 3.77 3.52 -15 0 -2 -1.24 2.96 -15 0 -3 12.89 5.62 15 0 3 16.57 4.20 -15 0 -3 17.90 3.59 15 1 -15 -3.14 6.41 -15 1 15 8.33 6.07 15 1 -15 -5.24 4.54 -15 1 15 -3.97 2.89 15 -1 -14 7.72 4.72 -15 -1 14 1.65 6.95 15 1 -14 7.40 4.92 -15 1 14 4.42 5.35 15 -1 -14 1.69 3.77 -15 -1 14 3.59 3.41 15 1 -14 1.38 3.88 -15 1 14 7.63 3.00 15 -1 -13 38.89 4.97 -15 -1 13 26.79 6.46 15 1 -13 36.47 5.35 -15 1 13 29.05 5.69 15 -1 -13 29.25 4.36 -15 -1 13 35.46 4.81 15 1 -13 27.51 4.79 -15 1 13 35.62 4.60 15 -1 -12 10.34 4.15 -15 -1 12 -4.65 5.67 15 1 -12 1.04 4.40 -15 1 12 5.58 4.69 15 -1 -12 -3.21 4.04 -15 -1 12 4.60 2.98 15 1 -12 2.26 3.88 -15 1 12 -0.18 2.91 15 -1 -11 5.01 3.97 -15 -1 11 5.15 5.37 15 1 -11 5.73 4.42 -15 1 11 1.06 4.60 15 -1 -11 -3.90 3.45 -15 -1 11 4.02 3.25 15 1 -11 -0.11 3.72 -15 1 11 1.87 2.98 15 -1 -10 41.67 4.97 -15 -1 10 37.65 5.58 15 1 -10 35.37 4.74 -15 1 10 37.87 5.15 15 -1 -10 29.32 4.54 -15 -1 10 34.99 4.67 15 1 -10 31.87 4.79 -15 1 10 43.38 5.06 15 -1 -9 1.85 3.79 -15 -1 9 0.05 4.67 15 1 -9 0.68 3.70 -15 1 9 0.65 4.40 15 -1 -9 1.76 3.84 -15 -1 9 -3.70 2.73 15 1 -9 0.97 3.39 -15 1 9 2.64 3.00 15 -1 -8 12.37 3.75 -15 -1 8 22.86 4.88 15 1 -8 22.12 4.27 -15 1 8 13.07 4.67 15 -1 -8 17.33 3.41 -15 -1 8 15.10 3.27 15 1 -8 18.06 3.79 -15 1 8 17.74 3.52 15 -1 -7 113.04 7.22 -15 -1 7 119.45 8.31 15 1 -7 109.49 7.18 -15 1 7 111.28 7.67 15 -1 -7 140.48 12.39 -15 -1 7 128.32 11.31 15 1 -7 101.68 9.55 -15 1 7 108.23 9.53 15 -1 -6 10.25 3.79 -15 -1 6 18.37 4.85 15 1 -6 16.18 4.00 -15 1 6 9.64 4.67 15 -1 -6 7.76 2.75 -15 -1 6 14.67 3.30 15 1 -6 20.68 4.45 -15 1 6 18.87 3.30 15 -1 -5 74.73 5.69 -15 -1 5 84.19 6.59 15 1 -5 83.90 6.05 -15 1 5 84.42 6.66 15 -1 -5 91.48 8.74 -15 -1 5 77.19 7.43 15 1 -5 96.20 9.10 -15 1 5 98.00 8.92 15 -1 -4 -1.31 3.45 -15 -1 4 4.60 3.95 15 1 -4 -1.90 3.11 -15 1 4 -0.81 4.51 15 -1 -4 0.32 3.54 -15 -1 4 -1.35 2.73 15 1 -4 -2.62 3.57 -15 1 4 0.25 2.39 15 -1 -3 49.27 5.01 -15 -1 3 58.35 5.82 15 1 -3 67.92 5.64 -15 1 3 64.12 5.87 15 -1 -3 52.46 5.73 -15 -1 3 62.79 6.59 15 1 -3 85.16 8.28 -15 1 3 64.28 6.41 15 -1 -2 23.93 4.51 -15 -1 2 22.41 4.15 15 1 -2 26.81 3.88 -15 1 2 20.56 4.51 15 -1 -2 23.88 3.93 -15 -1 2 22.03 4.06 15 1 -2 17.70 4.09 -15 1 2 25.32 3.90 15 -1 -1 22.82 4.31 -15 -1 1 15.42 4.22 15 1 -1 22.30 3.97 -15 1 1 13.61 4.97 15 -1 -1 25.26 4.00 -15 -1 1 16.00 3.68 15 1 -1 17.42 4.31 -15 1 1 19.12 3.39 15 -1 0 38.42 5.15 -15 -1 0 36.90 5.12 15 1 0 36.43 4.47 -15 1 0 43.04 5.73 15 -1 0 31.10 4.47 -15 -1 0 37.51 4.99 15 1 0 37.13 5.44 -15 1 0 46.74 5.30 15 -1 1 2.66 4.22 -15 -1 -1 0.02 4.69 15 1 1 3.72 3.59 -15 1 -1 -9.93 4.90 15 -1 1 2.10 2.78 -15 -1 -1 1.22 2.96 15 1 1 -5.44 3.81 -15 1 -1 2.01 2.17 15 -1 2 2.48 4.42 -15 -1 -2 -1.38 4.06 15 1 2 8.49 3.95 -15 1 -2 2.17 4.79 15 -1 2 9.30 4.06 -15 -1 -2 3.81 3.32 15 1 2 4.76 4.22 -15 1 -2 5.69 3.21 15 -2 -13 1.04 4.83 -15 -2 13 -2.14 5.98 15 2 -13 8.67 5.42 -15 2 13 8.58 5.35 15 -2 -13 3.57 4.24 -15 -2 13 4.27 3.86 15 2 -13 -0.86 4.20 -15 2 13 6.32 3.11 15 -2 -12 45.35 5.42 -15 -2 12 53.34 7.06 15 2 -12 53.90 6.41 -15 2 12 56.56 6.05 15 -2 -12 48.42 5.78 -15 -2 12 59.84 6.75 15 2 -12 47.90 6.16 -15 2 12 54.89 5.64 15 -2 -11 68.93 6.27 -15 -2 11 65.68 7.40 15 2 -11 62.39 6.05 -15 2 11 65.05 6.39 15 -2 -11 84.48 8.35 -15 -2 11 64.26 7.02 15 2 -11 80.60 8.31 -15 2 11 61.03 6.21 15 -2 -10 8.94 4.09 -15 -2 10 5.80 5.78 15 2 -10 10.61 4.79 -15 2 10 1.74 4.85 15 -2 -10 7.47 3.43 -15 -2 10 12.12 3.75 15 2 -10 6.21 4.18 -15 2 10 11.08 3.30 15 -2 -9 21.87 4.09 -15 -2 9 19.07 6.07 15 2 -9 18.37 4.54 -15 2 9 14.51 4.36 15 -2 -9 31.37 4.85 -15 -2 9 21.94 4.09 15 2 -9 18.62 4.33 -15 2 9 24.26 3.84 15 -2 -8 5.24 4.09 -15 -2 8 2.30 5.62 15 2 -8 7.20 4.33 -15 2 8 -2.12 4.31 15 -2 -8 8.62 2.87 -15 -2 8 0.27 3.21 15 2 -8 10.50 4.15 -15 2 8 5.89 2.96 15 -2 -7 9.64 4.22 -15 -2 7 -6.59 4.97 15 2 -7 -2.42 4.04 -15 2 7 7.18 4.20 15 -2 -7 -0.43 3.54 -15 -2 7 8.83 3.48 15 2 -7 2.60 4.02 -15 2 7 5.15 2.91 15 -2 -6 14.74 4.15 -15 -2 6 8.08 4.81 15 2 -6 8.74 3.97 -15 2 6 8.37 4.65 15 -2 -6 6.59 3.84 -15 -2 6 7.83 3.39 15 2 -6 11.15 4.22 -15 2 6 9.41 2.82 15 -2 -5 38.84 5.19 -15 -2 5 25.23 4.88 15 2 -5 33.81 4.65 -15 2 5 24.69 4.18 15 -2 -5 18.35 4.09 -15 -2 5 29.55 4.58 15 2 -5 25.19 4.85 -15 2 5 27.99 3.68 15 -2 -4 2.78 4.11 -15 -2 4 -3.27 4.38 15 2 -4 0.93 3.57 -15 2 4 6.39 4.13 15 -2 -4 -0.25 3.16 -15 -2 4 2.48 3.23 15 2 -4 -3.41 4.06 -15 2 4 1.53 2.89 15 -2 -3 -2.66 3.84 -15 -2 3 0.38 4.29 15 2 -3 -3.14 3.72 -15 2 3 1.08 4.97 15 -2 -3 0.00 3.39 -15 -2 3 3.90 3.11 15 2 -3 0.88 4.02 -15 2 3 1.08 2.91 15 -2 -2 2.62 4.27 -15 -2 2 -3.61 4.81 15 2 -2 2.26 3.43 -15 2 2 2.71 5.08 15 -2 -2 3.48 3.41 -15 -2 2 5.06 3.34 15 2 -2 2.28 4.20 -15 2 2 4.54 2.69 15 -2 -1 10.61 4.63 -15 -2 1 17.47 5.24 15 2 -1 10.22 3.95 -15 2 1 22.03 5.42 15 -2 -1 11.89 3.81 -15 -2 1 12.26 3.68 15 2 -1 6.88 4.24 -15 2 1 9.43 3.34 15 -2 0 17.09 4.88 15 2 0 26.16 4.49 -15 2 0 13.57 5.26 15 -2 0 13.43 3.66 -15 -2 0 14.72 4.02 15 2 0 21.69 5.08 -15 2 0 21.98 3.59 15 3 -7 3.54 4.81 -15 3 7 5.12 3.34 15 3 -6 5.06 4.97 -15 3 6 5.10 4.79 15 3 -6 4.99 4.92 -15 3 6 -0.88 3.00 15 3 -5 6.30 5.03 16 0 -8 28.10 5.03 -16 0 8 40.99 5.94 16 0 -8 23.45 4.67 -16 0 8 25.53 4.36 16 0 -7 -1.96 4.06 -16 0 7 -2.84 5.15 16 0 -7 2.69 4.42 -16 0 7 -1.85 2.98 16 0 -6 -5.33 4.24 -16 0 6 3.52 5.33 16 0 -6 -2.64 3.86 -16 0 6 -1.60 2.84 16 0 -5 -2.10 4.56 -16 0 5 -0.86 3.95 16 0 -5 6.34 4.47 -16 0 5 -0.07 3.52 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 89149 _shelx_res_file ; TITL 173_1 in P2(1)/n CELL 0.79475 12.3961 6.5280 20.7582 90.000 104.385 90.000 ZERR 4.00 0.0025 0.0007 0.0031 0.000 0.020 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N Cl DISP C 0.0047 0.0021 14.7359 DISP H -0 0 0.6284 DISP N 0.0086 0.0042 26.0226 DISP Cl 0.1755 0.1995 939.9908 UNIT 68 56 16 8 TEMP -173.0 SIZE 0.05 0.08 0.10 L.S. 12 BOND $H ACTA CONF WGHT 0.053500 0.559600 EXTI 0.008152 FVAR 0.44960 CL1 4 0.881058 1.322865 0.486683 11.00000 0.03062 0.03496 = 0.03585 -0.00490 0.00763 0.00155 CL2 4 1.059325 1.188666 0.431247 11.00000 0.02552 0.03754 = 0.03263 0.00029 0.00657 -0.00150 N1 3 0.915244 0.862427 0.370075 11.00000 0.02757 0.03265 = 0.02609 0.00039 0.00448 0.00183 N2 3 0.857286 0.716696 0.339315 11.00000 0.02544 0.03580 = 0.02754 -0.00106 0.00433 0.00287 N3 3 0.400403 0.891278 0.402159 11.00000 0.02746 0.04284 = 0.04569 0.00390 0.01263 0.00035 N4 3 1.133978 -0.016208 0.213313 11.00000 0.03163 0.04440 = 0.04415 -0.00626 0.01092 0.00039 C1 1 0.858248 0.998739 0.403273 11.00000 0.02705 0.03231 = 0.02536 0.00257 0.00549 0.00262 C2 1 0.923923 1.150829 0.435724 11.00000 0.02568 0.03481 = 0.02724 0.00331 0.00517 0.00363 C3 1 0.739814 0.972840 0.404246 11.00000 0.02707 0.03333 = 0.02609 -0.00073 0.00514 0.00172 C4 1 0.701433 0.790441 0.425795 11.00000 0.02842 0.03336 = 0.02999 0.00104 0.00490 0.00340 AFIX 43 H4 2 0.752548 0.681612 0.440375 11.00000 -1.20000 AFIX 0 C5 1 0.590818 0.763850 0.426493 11.00000 0.03130 0.03754 = 0.03038 0.00070 0.00813 -0.00134 AFIX 43 H5 2 0.567840 0.638356 0.442065 11.00000 -1.20000 AFIX 0 C6 1 0.511745 0.920579 0.404393 11.00000 0.02581 0.03844 = 0.02892 -0.00169 0.00705 -0.00082 C7 1 0.550236 1.105395 0.382623 11.00000 0.02761 0.03522 = 0.03015 -0.00100 0.00615 0.00477 AFIX 43 H7 2 0.499416 1.214490 0.367787 11.00000 -1.20000 AFIX 0 C8 1 0.661967 1.129456 0.382670 11.00000 0.02693 0.03264 = 0.02773 0.00002 0.00533 0.00126 AFIX 43 H8 2 0.685906 1.255057 0.367713 11.00000 -1.20000 AFIX 0 C9 1 0.366424 0.715802 0.435609 11.00000 0.03604 0.05394 = 0.04303 0.00345 0.01528 -0.00647 AFIX 137 H9A 2 0.383507 0.589209 0.414771 11.00000 -1.50000 H9B 2 0.286160 0.723109 0.431945 11.00000 -1.50000 H9C 2 0.406719 0.716899 0.482641 11.00000 -1.50000 AFIX 0 C10 1 0.322810 1.062049 0.386423 11.00000 0.02514 0.05029 = 0.04746 -0.00471 0.00890 0.00218 AFIX 137 H10A 2 0.339017 1.160873 0.423107 11.00000 -1.50000 H10B 2 0.246473 1.011256 0.379982 11.00000 -1.50000 H10C 2 0.330697 1.128999 0.345585 11.00000 -1.50000 AFIX 0 C11 1 0.920808 0.577974 0.309927 11.00000 0.02577 0.03452 = 0.02641 0.00240 0.00522 0.00304 C12 1 1.034454 0.603035 0.312852 11.00000 0.02659 0.03474 = 0.03265 0.00014 0.00636 -0.00176 AFIX 43 H12 2 1.073073 0.721428 0.333044 11.00000 -1.20000 AFIX 0 C13 1 1.089710 0.453963 0.286098 11.00000 0.02553 0.03882 = 0.03174 0.00157 0.00855 -0.00009 AFIX 43 H13 2 1.166587 0.469202 0.287807 11.00000 -1.20000 AFIX 0 C14 1 1.031479 0.280271 0.256448 11.00000 0.02708 0.03644 = 0.02580 0.00098 0.00691 0.00203 C15 1 0.917733 0.258256 0.251460 11.00000 0.02744 0.03554 = 0.02869 -0.00005 0.00574 -0.00076 AFIX 43 H15 2 0.878425 0.142275 0.229908 11.00000 -1.20000 AFIX 0 C16 1 0.862904 0.408367 0.278463 11.00000 0.02315 0.04025 = 0.02825 -0.00141 0.00517 -0.00022 AFIX 43 H16 2 0.785482 0.395234 0.275446 11.00000 -1.20000 AFIX 0 C17 1 1.089136 0.117882 0.231550 11.00000 0.02671 0.04046 = 0.03114 -0.00020 0.00643 -0.00089 HKLF 4 REM 173_1 in P2(1)/n REM R1 = 0.0403 for 2913 Fo > 4sig(Fo) and 0.0561 for all 3712 data REM 211 parameters refined using 0 restraints END WGHT 0.0535 0.5596 REM Highest difference peak 0.343, deepest hole -0.358, 1-sigma level 0.072 Q1 1 1.0588 1.0013 0.4136 11.00000 0.05 0.34 Q2 1 0.6082 1.1072 0.3888 11.00000 0.05 0.31 Q3 1 0.9749 0.6075 0.3128 11.00000 0.05 0.30 Q4 1 0.7886 0.9769 0.4013 11.00000 0.05 0.28 Q5 1 0.9744 0.2741 0.2516 11.00000 0.05 0.28 Q6 1 0.9821 1.4344 0.4901 11.00000 0.05 0.27 Q7 1 0.9188 1.4994 0.5222 11.00000 0.05 0.27 Q8 1 1.0766 0.8921 0.3897 11.00000 0.05 0.26 Q9 1 0.3849 0.9601 0.3989 11.00000 0.05 0.25 Q10 1 0.4554 0.9002 0.3985 11.00000 0.05 0.25 Q11 1 0.9552 1.1368 0.4310 11.00000 0.05 0.24 Q12 1 0.8866 1.1348 0.4043 11.00000 0.05 0.24 Q13 1 0.7216 1.0351 0.3979 11.00000 0.05 0.24 Q14 1 0.2598 1.0066 0.4080 11.00000 0.05 0.24 Q15 1 0.8649 0.0843 0.2464 11.00000 0.05 0.23 Q16 1 0.9792 1.2963 0.4592 11.00000 0.05 0.23 Q17 1 0.9163 1.2161 0.4381 11.00000 0.05 0.23 Q18 1 1.0338 0.8748 0.4218 11.00000 0.05 0.22 Q19 1 0.9840 0.0549 0.2061 11.00000 0.05 0.22 Q20 1 1.0568 0.1944 0.2498 11.00000 0.05 0.22 ; _shelx_res_checksum 62377 _shelxl_version_number .2013 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cl Cl1 0.88106(4) 1.32286(7) 0.48668(2) 0.03392(14) Uani d 1 . . Cl Cl2 1.05932(4) 1.18867(7) 0.43125(2) 0.03201(14) Uani d 1 . . N N1 0.91524(13) 0.8624(3) 0.37007(8) 0.0292(3) Uani d 1 . . N N2 0.85729(13) 0.7167(3) 0.33932(8) 0.0300(3) Uani d 1 . . N N3 0.40040(13) 0.8913(3) 0.40216(9) 0.0380(4) Uani d 1 . . N N4 1.13398(14) -0.0162(3) 0.21331(9) 0.0398(4) Uani d 1 . . C C1 0.85825(15) 0.9987(3) 0.40327(9) 0.0284(4) Uani d 1 . . C C2 0.92392(15) 1.1508(3) 0.43572(9) 0.0295(4) Uani d 1 . . C C3 0.73981(15) 0.9728(3) 0.40425(9) 0.0291(4) Uani d 1 . . C C4 0.70143(15) 0.7904(3) 0.42580(9) 0.0310(4) Uani d 1 . . H H4 0.7525 0.6816 0.4404 0.037 Uiso calc 1 . . C C5 0.59082(16) 0.7638(3) 0.42649(10) 0.0330(4) Uani d 1 . . H H5 0.5678 0.6384 0.4421 0.040 Uiso calc 1 . . C C6 0.51174(15) 0.9206(3) 0.40439(9) 0.0310(4) Uani d 1 . . C C7 0.55024(15) 1.1054(3) 0.38262(9) 0.0312(4) Uani d 1 . . H H7 0.4994 1.2145 0.3678 0.037 Uiso calc 1 . . C C8 0.66197(15) 1.1295(3) 0.38267(9) 0.0294(4) Uani d 1 . . H H8 0.6859 1.2551 0.3677 0.035 Uiso calc 1 . . C C9 0.36642(18) 0.7158(4) 0.43561(12) 0.0434(5) Uani d 1 . . H H9A 0.3835 0.5892 0.4148 0.065 Uiso calc 1 . . H H9B 0.2862 0.7231 0.4319 0.065 Uiso calc 1 . . H H9C 0.4067 0.7169 0.4826 0.065 Uiso calc 1 . . C C10 0.32281(16) 1.0620(4) 0.38642(11) 0.0410(5) Uani d 1 . . H H10A 0.3390 1.1609 0.4231 0.061 Uiso calc 1 . . H H10B 0.2465 1.0113 0.3800 0.061 Uiso calc 1 . . H H10C 0.3307 1.1290 0.3456 0.061 Uiso calc 1 . . C C11 0.92081(15) 0.5780(3) 0.30993(9) 0.0291(4) Uani d 1 . . C C12 1.03445(15) 0.6030(3) 0.31285(9) 0.0315(4) Uani d 1 . . H H12 1.0731 0.7214 0.3330 0.038 Uiso calc 1 . . C C13 1.08971(15) 0.4540(3) 0.28610(9) 0.0318(4) Uani d 1 . . H H13 1.1666 0.4692 0.2878 0.038 Uiso calc 1 . . C C14 1.03148(15) 0.2803(3) 0.25645(9) 0.0297(4) Uani d 1 . . C C15 0.91773(15) 0.2583(3) 0.25146(9) 0.0308(4) Uani d 1 . . H H15 0.8784 0.1423 0.2299 0.037 Uiso calc 1 . . C C16 0.86290(15) 0.4084(3) 0.27846(9) 0.0308(4) Uani d 1 . . H H16 0.7855 0.3952 0.2754 0.037 Uiso calc 1 . . C C17 1.08914(15) 0.1179(3) 0.23155(10) 0.0329(4) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cl1 0.0306(2) 0.0350(3) 0.0359(3) 0.00155(18) 0.00763(19) -0.00490(19) Cl2 0.0255(2) 0.0375(3) 0.0326(2) -0.00150(18) 0.00657(17) 0.00029(19) N1 0.0276(7) 0.0326(9) 0.0261(8) 0.0018(6) 0.0045(6) 0.0004(6) N2 0.0254(7) 0.0358(9) 0.0275(8) 0.0029(6) 0.0043(6) -0.0011(7) N3 0.0275(8) 0.0428(10) 0.0457(10) 0.0004(7) 0.0126(7) 0.0039(8) N4 0.0316(8) 0.0444(11) 0.0441(10) 0.0004(8) 0.0109(7) -0.0063(8) C1 0.0270(9) 0.0323(10) 0.0254(9) 0.0026(7) 0.0055(7) 0.0026(7) C2 0.0257(9) 0.0348(10) 0.0272(9) 0.0036(7) 0.0052(7) 0.0033(7) C3 0.0271(9) 0.0333(10) 0.0261(9) 0.0017(7) 0.0051(7) -0.0007(7) C4 0.0284(9) 0.0334(11) 0.0300(9) 0.0034(7) 0.0049(7) 0.0010(8) C5 0.0313(9) 0.0375(11) 0.0304(10) -0.0013(8) 0.0081(8) 0.0007(8) C6 0.0258(9) 0.0384(11) 0.0289(9) -0.0008(8) 0.0071(7) -0.0017(8) C7 0.0276(9) 0.0352(10) 0.0301(9) 0.0048(8) 0.0062(7) -0.0010(8) C8 0.0269(9) 0.0326(10) 0.0277(9) 0.0013(7) 0.0053(7) 0.0000(8) C9 0.0360(11) 0.0539(14) 0.0430(12) -0.0065(10) 0.0153(9) 0.0035(10) C10 0.0251(9) 0.0503(13) 0.0475(12) 0.0022(9) 0.0089(8) -0.0047(10) C11 0.0258(9) 0.0345(11) 0.0264(9) 0.0030(7) 0.0052(7) 0.0024(8) C12 0.0266(9) 0.0347(10) 0.0326(10) -0.0018(8) 0.0064(7) 0.0001(8) C13 0.0255(9) 0.0388(11) 0.0317(10) -0.0001(8) 0.0085(7) 0.0016(8) C14 0.0271(9) 0.0364(11) 0.0258(9) 0.0020(7) 0.0069(7) 0.0010(8) C15 0.0274(9) 0.0355(10) 0.0287(9) -0.0008(8) 0.0057(7) 0.0000(8) C16 0.0231(8) 0.0403(11) 0.0283(9) -0.0002(8) 0.0052(7) -0.0014(8) C17 0.0267(9) 0.0405(11) 0.0311(9) -0.0009(8) 0.0064(7) -0.0002(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0047 0.0021 '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 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1755 0.1995 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N2 N1 C1 . . 115.36(15) ? N1 N2 C11 . . 112.77(15) ? C6 N3 C10 . . 120.00(18) ? C6 N3 C9 . . 119.85(18) ? C10 N3 C9 . . 117.17(17) ? C2 C1 N1 . . 113.08(16) ? C2 C1 C3 . . 123.52(17) ? N1 C1 C3 . . 123.36(17) ? C1 C2 Cl1 . . 123.19(15) ? C1 C2 Cl2 . . 123.55(15) ? Cl1 C2 Cl2 . . 113.26(11) ? C4 C3 C8 . . 117.53(17) ? C4 C3 C1 . . 121.25(17) ? C8 C3 C1 . . 121.21(18) ? C5 C4 C3 . . 121.80(18) ? C5 C4 H4 . . 119.1 ? C3 C4 H4 . . 119.1 ? C4 C5 C6 . . 120.97(19) ? C4 C5 H5 . . 119.5 ? C6 C5 H5 . . 119.5 ? N3 C6 C5 . . 121.14(18) ? N3 C6 C7 . . 121.41(18) ? C5 C6 C7 . . 117.41(17) ? C8 C7 C6 . . 120.71(18) ? C8 C7 H7 . . 119.6 ? C6 C7 H7 . . 119.6 ? C7 C8 C3 . . 121.57(19) ? C7 C8 H8 . . 119.2 ? C3 C8 H8 . . 119.2 ? N3 C9 H9A . . 109.5 ? N3 C9 H9B . . 109.5 ? H9A C9 H9B . . 109.5 ? N3 C9 H9C . . 109.5 ? H9A C9 H9C . . 109.5 ? H9B C9 H9C . . 109.5 ? N3 C10 H10A . . 109.5 ? N3 C10 H10B . . 109.5 ? H10A C10 H10B . . 109.5 ? N3 C10 H10C . . 109.5 ? H10A C10 H10C . . 109.5 ? H10B C10 H10C . . 109.5 ? C16 C11 C12 . . 120.54(17) ? C16 C11 N2 . . 115.41(16) ? C12 C11 N2 . . 124.03(17) ? C13 C12 C11 . . 119.48(18) ? C13 C12 H12 . . 120.3 ? C11 C12 H12 . . 120.3 ? C12 C13 C14 . . 119.54(17) ? C12 C13 H13 . . 120.2 ? C14 C13 H13 . . 120.2 ? C15 C14 C13 . . 121.10(18) ? C15 C14 C17 . . 118.60(18) ? C13 C14 C17 . . 120.29(17) ? C16 C15 C14 . . 118.99(18) ? C16 C15 H15 . . 120.5 ? C14 C15 H15 . . 120.5 ? C15 C16 C11 . . 120.29(17) ? C15 C16 H16 . . 119.9 ? C11 C16 H16 . . 119.9 ? N4 C17 C14 . . 177.5(2) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cl1 C2 . 1.715(2) ? Cl2 C2 . 1.7217(19) ? N1 N2 . 1.265(2) ? N1 C1 . 1.417(2) ? N2 C11 . 1.432(2) ? N3 C6 . 1.383(2) ? N3 C10 . 1.456(3) ? N3 C9 . 1.455(3) ? N4 C17 . 1.150(3) ? C1 C2 . 1.353(3) ? C1 C3 . 1.483(2) ? C3 C4 . 1.396(3) ? C3 C8 . 1.401(3) ? C4 C5 . 1.386(3) ? C4 H4 . 0.9500 ? C5 C6 . 1.412(3) ? C5 H5 . 0.9500 ? C6 C7 . 1.412(3) ? C7 C8 . 1.394(3) ? C7 H7 . 0.9500 ? C8 H8 . 0.9500 ? C9 H9A . 0.9800 ? C9 H9B . 0.9800 ? C9 H9C . 0.9800 ? C10 H10A . 0.9800 ? C10 H10B . 0.9800 ? C10 H10C . 0.9800 ? C11 C16 . 1.391(3) ? C11 C12 . 1.404(2) ? C12 C13 . 1.383(3) ? C12 H12 . 0.9500 ? C13 C14 . 1.402(3) ? C13 H13 . 0.9500 ? C14 C15 . 1.395(3) ? C14 C17 . 1.444(3) ? C15 C16 . 1.388(3) ? C15 H15 . 0.9500 ? C16 H16 . 0.9500 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C13 H13 N4 2_755 0.95 2.48 3.428(3) 175 yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C1 N1 N2 C11 . . . . -176.74(15) ? N2 N1 C1 C2 . . . . 179.58(16) ? N2 N1 C1 C3 . . . . 1.6(3) ? N1 C1 C2 Cl1 . . . . -173.44(13) ? C3 C1 C2 Cl1 . . . . 4.5(3) ? N1 C1 C2 Cl2 . . . . 5.4(2) ? C3 C1 C2 Cl2 . . . . -176.62(14) ? C2 C1 C3 C4 . . . . -123.2(2) ? N1 C1 C3 C4 . . . . 54.5(3) ? C2 C1 C3 C8 . . . . 57.7(3) ? N1 C1 C3 C8 . . . . -124.5(2) ? C8 C3 C4 C5 . . . . -0.4(3) ? C1 C3 C4 C5 . . . . -179.54(18) ? C3 C4 C5 C6 . . . . 0.9(3) ? C10 N3 C6 C5 . . . . 173.06(19) ? C9 N3 C6 C5 . . . . 13.1(3) ? C10 N3 C6 C7 . . . . -9.1(3) ? C9 N3 C6 C7 . . . . -169.03(19) ? C4 C5 C6 N3 . . . . 177.02(18) ? C4 C5 C6 C7 . . . . -0.9(3) ? N3 C6 C7 C8 . . . . -177.38(18) ? C5 C6 C7 C8 . . . . 0.5(3) ? C6 C7 C8 C3 . . . . -0.1(3) ? C4 C3 C8 C7 . . . . 0.1(3) ? C1 C3 C8 C7 . . . . 179.17(17) ? N1 N2 C11 C16 . . . . 176.66(16) ? N1 N2 C11 C12 . . . . -1.9(3) ? C16 C11 C12 C13 . . . . -2.2(3) ? N2 C11 C12 C13 . . . . 176.31(17) ? C11 C12 C13 C14 . . . . 0.0(3) ? C12 C13 C14 C15 . . . . 2.2(3) ? C12 C13 C14 C17 . . . . -176.58(18) ? C13 C14 C15 C16 . . . . -2.2(3) ? C17 C14 C15 C16 . . . . 176.56(18) ? C14 C15 C16 C11 . . . . 0.0(3) ? C12 C11 C16 C15 . . . . 2.1(3) ? N2 C11 C16 C15 . . . . -176.47(17) ? _cod_database_fobs_code 2243908