#------------------------------------------------------------------------------ #$Date: 2025-05-03 21:21:32 +0200 (Sat, 03 May 2025) $ #$Revision: 299526 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023444.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_2023444 loop_ _publ_author_name 'Shikhaliyev, Namiq Q.' 'Babazade, Aliyar A.' 'Atakishiyeva, Gulnar T.' 'Shikhaliyeva, Irada M.' 'Maharramov, Abel M.' 'Khrustalev, Victor N.' 'Atioğlu, Zeliha' 'Akkurt, Mehmet' 'Bhattarai, Ajaya' _publ_section_title ; Crystal structures and Hirshfeld surface analyses of methyl (2Z)-(4-bromo-phen-yl)[2-(4-methyl-phen-yl)hydrazinyl-idene]acetate, methyl (2Z)-(4-bromophen-yl)[2-(3,5-di-methyl-phen-yl)hydrazinyl-idene]acetate, methyl (2Z)-[2-(4-meth-oxy-phen-yl)hydrazinyl-idene](3-nitro-phen-yl)acetate, methyl (2E)-(4-chlorophen-yl)(2-phenyl-hydrazinyl-idene)acetate and methyl (2Z)-[2-(4-bromo-phen-yl)hydrazinylidene](4-chloro-phen-yl)acetate. ; _journal_coeditor_code WM5749 _journal_issue 'Pt 4' _journal_name_full 'Acta crystallographica. Section E, Crystallographic communications' _journal_page_first 314 _journal_page_last 323 _journal_paper_doi 10.1107/S2056989025002051 _journal_volume 81 _journal_year 2025 _chemical_formula_iupac 'C16 H15 Br N2 O2' _chemical_formula_moiety 'C16 H15 Br N2 O2' _chemical_formula_sum 'C16 H15 Br N2 O2' _chemical_formula_weight 347.20 _chemical_name_systematic ; Methyl (Z)-2-(4-bromophenyl)-2-[2-(4-methylphenyl)hydrazin-1-ylidene]acetate ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary difmap _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 109.8598(16) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 34.6329(5) _cell_length_b 4.84061(6) _cell_length_c 19.1365(3) _cell_measurement_reflns_used 15931 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 79.103 _cell_measurement_theta_min 2.692 _cell_volume 3017.33(8) _computing_cell_refinement ; CrysAlisPro (Rigaku OD, 2021) ; _computing_data_collection ; CrysAlisPro (Rigaku OD, 2021) ; _computing_data_reduction ; CrysAlisPro (Rigaku OD, 2021) ; _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 0.995 _diffrn_measurement_device_type 'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector' _diffrn_measurement_method '\f and \w' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0471 _diffrn_reflns_av_unetI/netI 0.0258 _diffrn_reflns_limit_h_max 44 _diffrn_reflns_limit_h_min -44 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 30865 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 80.029 _diffrn_reflns_theta_min 2.713 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 3.766 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.745 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2021). ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.529 _exptl_crystal_description needle _exptl_crystal_F_000 1408 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _refine_diff_density_max 1.169 _refine_diff_density_min -1.198 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.117 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 232 _refine_ls_number_reflns 3282 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.117 _refine_ls_R_factor_all 0.0453 _refine_ls_R_factor_gt 0.0427 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+8.4257P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1207 _refine_ls_wR_factor_ref 0.1227 _reflns_number_gt 3031 _reflns_number_total 3282 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wm5749.cif _cod_data_source_block 1 _cod_depositor_comments 'Adding full bibliography for 2023444--2023448.cif.' _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2023444 _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 0.520 _shelx_estimated_absorpt_t_max 0.895 _shelx_hkl_file ; 0 0 1 -0.07 0.73 0 0 2 99.72 5.71 0 0 3 -1.08 2.11 0 0 4 1390.29 56.18 0 0 5 -0.37 3.57 0 0 6 209.89 13.79 0 0 7 1.09 3.81 0 0 8 3609.55 144.08 0 0 9 4.55 5.35 0 0 10 83.92 10.88 0 0 11 -2.03 4.82 0 0 -11 -2.23 4.12 0 0 11 0.64 0.75 0 0 12 -1.17 5.81 0 0 -12 -0.83 4.44 0 0 12 0.31 0.84 0 0 13 1.32 5.17 0 0 13 0.59 0.89 0 0 -13 -0.92 4.26 0 0 -14 685.20 37.81 0 0 -14 651.70 24.92 0 0 14 638.42 24.88 0 0 -14 622.02 24.92 0 0 -14 641.15 25.22 0 0 14 646.80 24.85 0 0 14 691.12 42.91 0 0 -14 681.45 25.21 0 0 -14 652.79 25.27 0 0 -15 -0.65 1.54 0 0 -15 0.62 1.18 0 0 -15 -0.08 1.71 0 0 -15 -0.47 1.16 0 0 15 -0.36 1.22 0 0 -15 0.38 1.34 0 0 -15 -2.15 4.67 0 0 15 -1.59 5.73 0 0 -15 1.48 1.22 0 0 -16 264.93 11.04 0 0 16 272.05 11.12 0 0 -16 278.73 11.41 0 0 -16 269.20 11.11 0 0 -16 271.32 11.50 0 0 -16 232.35 21.15 0 0 -16 281.71 11.56 0 0 16 261.57 25.93 0 0 -17 1.03 1.44 0 0 17 -0.12 1.27 0 0 -17 0.67 1.17 0 0 -17 0.17 1.66 0 0 -17 0.84 1.17 0 0 18 48.29 2.82 0 0 -18 48.01 2.75 0 0 -18 48.60 3.15 0 0 -18 51.78 2.98 0 0 -18 46.09 3.30 0 0 -19 -0.32 1.01 0 0 -19 1.15 1.45 0 0 -19 -0.06 1.07 0 0 -19 0.80 1.69 0 0 20 31.76 2.16 0 0 -20 31.84 2.26 0 0 -20 34.58 2.48 0 0 -20 31.30 1.98 0 0 -21 0.15 0.68 0 0 21 0.28 0.83 0 0 -21 0.81 1.10 0 0 -21 -0.27 1.07 0 0 -21 -1.18 1.23 0 0 22 138.29 5.86 0 0 -22 153.81 6.07 0 0 -22 156.57 6.04 0 0 -22 151.41 6.14 0 2 0 1702.85 66.59 0 -2 0 1737.28 69.14 0 2 -1 140.67 8.33 0 -2 -1 147.66 9.63 0 2 1 140.43 7.90 0 -2 1 139.87 10.13 0 -2 -1 152.22 11.27 0 2 2 316.97 14.86 0 -2 -2 359.30 16.75 0 -2 2 407.45 18.91 0 2 -2 333.95 15.81 0 -2 2 272.15 12.96 0 -2 -2 385.51 19.42 0 -2 3 100.61 7.01 0 -2 -3 106.44 7.98 0 2 -3 101.49 7.95 0 -2 -3 108.91 9.65 0 -2 -3 100.69 8.20 0 -2 -4 6.33 2.93 0 2 -4 6.90 3.04 0 -2 4 8.59 3.03 0 -2 -4 5.22 3.10 0 -2 -4 7.94 4.12 0 -2 5 158.43 11.76 0 -2 -5 170.59 10.78 0 -2 -5 181.15 11.64 0 -2 -5 179.64 13.23 0 2 6 1096.60 47.80 0 -2 6 1134.07 50.34 0 -2 -6 1183.51 48.47 0 -2 -6 1085.62 47.21 0 -2 -6 1142.10 50.79 0 2 7 -0.52 2.65 0 -2 7 -2.05 3.85 0 -2 -7 2.50 3.90 0 -2 -7 -0.47 2.95 0 -2 -7 0.80 2.51 0 -2 7 0.73 0.88 0 -2 8 1037.29 50.75 0 2 8 1000.73 48.30 0 -2 -8 989.30 45.88 0 -2 -8 1087.50 49.58 0 -2 9 72.69 10.08 0 -2 -9 63.40 7.59 0 -2 -9 51.18 7.78 0 -2 10 188.69 17.72 0 -2 -10 169.43 14.62 0 -2 10 182.75 7.66 0 -2 11 114.55 14.33 0 -2 11 115.58 5.26 0 -2 -11 109.12 11.62 0 -2 -12 9.73 1.79 0 -2 -12 11.00 1.32 0 -2 12 8.80 1.67 0 -2 12 6.69 5.65 0 2 -12 6.69 1.46 0 -2 -12 10.29 1.39 0 2 -12 12.07 1.67 0 -2 -12 7.90 1.56 0 -2 -12 10.61 1.68 0 -2 12 11.37 1.54 0 -2 -13 8.20 1.88 0 -2 -13 8.46 1.30 0 -2 13 8.16 1.77 0 2 -13 7.08 1.66 0 2 -13 9.84 1.67 0 -2 -13 7.72 1.38 0 2 -13 8.53 1.46 0 -2 -13 10.09 1.67 0 -2 -13 7.82 1.74 0 -2 13 13.58 1.70 0 -2 -14 339.99 14.40 0 -2 -14 343.95 13.80 0 -2 14 372.33 14.66 0 2 -14 341.98 14.33 0 -2 -14 333.41 14.37 0 -2 14 341.67 29.23 0 2 -14 369.98 14.39 0 -2 -14 371.80 14.30 0 -2 14 367.43 14.33 0 -2 -14 349.38 14.46 0 -2 -14 346.44 13.92 0 2 -14 350.36 14.19 0 -2 -14 354.97 14.26 0 -2 -15 19.19 1.63 0 -2 15 20.38 2.27 0 -2 -15 18.08 2.29 0 2 -15 16.07 2.13 0 -2 15 20.19 2.29 0 -2 -15 15.29 2.05 0 -2 -15 18.95 1.74 0 -2 15 18.42 1.98 0 -2 -15 19.76 1.96 0 2 -15 22.09 1.88 0 -2 -15 19.48 1.99 0 -2 16 533.23 20.31 0 -2 16 503.43 19.94 0 -2 -16 506.60 19.81 0 -2 -16 505.05 19.54 0 2 -16 492.06 20.02 0 -2 -16 504.04 20.01 0 -2 16 534.51 20.35 0 2 -16 497.66 19.71 0 -2 -16 492.41 19.82 0 -2 17 1.82 1.51 0 -2 17 -0.34 1.19 0 -2 -17 -0.04 1.08 0 2 -17 0.37 1.65 0 -2 17 -0.09 1.59 0 -2 -17 -0.41 1.46 0 2 -17 0.76 1.02 0 -2 -17 -0.06 1.23 0 -2 18 64.97 3.58 0 -2 18 68.82 3.61 0 -2 18 64.81 3.67 0 -2 -18 64.68 3.46 0 -2 -18 56.55 3.46 0 2 -18 60.67 3.52 0 2 -18 67.65 3.49 0 2 -18 63.04 3.42 0 -2 -18 61.79 3.16 0 -2 18 53.00 3.20 0 -2 19 17.15 1.75 0 -2 19 14.26 1.81 0 -2 -19 13.22 1.59 0 2 -19 17.06 1.68 0 2 -19 16.70 1.59 0 -2 19 13.95 1.55 0 -2 19 21.24 1.58 0 -2 -19 14.49 1.31 0 2 -19 16.53 1.80 0 -2 -19 17.70 1.79 0 -2 20 21.05 1.67 0 -2 -20 22.36 1.81 0 -2 -20 22.37 1.55 0 -2 20 19.72 1.67 0 -2 -20 20.14 1.61 0 -2 20 20.30 1.39 0 2 -20 21.86 1.52 0 2 -20 20.75 1.55 0 -2 20 18.06 1.39 0 2 -20 17.13 1.54 0 2 -20 21.96 1.68 0 -2 -20 20.85 1.59 0 -2 -20 18.81 1.19 0 -2 -21 11.14 1.07 0 -2 -21 12.53 1.16 0 2 -21 12.58 1.00 0 2 -21 12.60 0.95 0 2 -21 15.32 1.05 0 -2 21 15.36 1.14 0 2 -21 14.81 1.13 0 -2 -21 13.03 1.06 0 -2 21 14.73 1.26 0 -4 0 62.12 3.52 0 -4 0 58.14 3.48 0 -4 0 54.75 3.87 0 -4 0 59.64 3.39 0 -4 0 68.30 3.60 0 -4 0 57.82 3.15 0 -4 -1 37.67 2.58 0 -4 1 36.53 2.41 0 -4 -1 41.39 2.92 0 -4 1 42.75 2.85 0 -4 1 37.26 3.16 0 -4 -1 36.34 4.17 0 -4 -1 38.89 2.78 0 -4 1 41.51 3.17 0 -4 -1 38.86 4.09 0 -4 1 36.22 2.93 0 -4 -1 39.40 2.85 0 -4 1 43.63 2.91 0 -4 -1 37.76 2.66 0 -4 -1 44.21 2.92 0 -4 1 43.80 2.95 0 -4 1 37.64 2.76 0 -4 -2 381.69 14.85 0 -4 -2 373.34 15.07 0 -4 -2 372.05 14.95 0 -4 -2 395.30 15.37 0 -4 2 371.92 15.21 0 -4 2 352.07 15.21 0 -4 -2 362.37 15.59 0 -4 -2 379.71 15.25 0 -4 -2 376.16 15.57 0 -4 2 368.77 15.21 0 -4 -2 374.39 15.57 0 -4 2 361.79 15.15 0 -4 2 387.94 15.23 0 -4 2 405.70 15.26 0 -4 -2 408.46 15.20 0 -4 2 363.99 15.02 0 -4 -2 375.30 15.09 0 -4 3 103.23 5.44 0 -4 3 111.17 5.50 0 -4 -3 108.27 6.72 0 -4 3 110.10 5.40 0 -4 -3 120.36 6.65 0 -4 3 124.65 5.59 0 4 -3 113.62 5.23 0 -4 -3 109.11 5.31 0 -4 -3 115.84 5.63 0 -4 3 110.12 5.42 0 -4 3 112.46 5.39 0 -4 -3 112.03 5.35 0 -4 -3 126.28 5.65 0 -4 -3 130.71 6.88 0 -4 3 137.19 5.73 0 -4 -3 99.58 5.10 0 -4 -4 76.69 3.89 0 4 -4 70.34 3.73 0 -4 -4 76.87 5.44 0 -4 4 79.46 4.16 0 -4 4 81.34 4.09 0 -4 -4 79.50 5.75 0 -4 4 81.11 4.25 0 -4 4 85.83 4.32 0 -4 4 70.97 4.19 0 -4 -4 76.96 4.05 0 -4 4 76.71 4.04 0 -4 -4 77.95 5.64 0 -4 4 78.98 4.19 0 -4 4 80.10 4.06 0 -4 -4 76.65 4.03 0 -4 -4 77.08 4.15 0 -4 4 75.00 4.00 0 4 -4 73.65 3.92 0 4 -5 203.47 9.68 0 -4 -5 207.98 9.66 0 -4 5 263.97 10.12 0 -4 -5 247.77 10.63 0 -4 -5 228.99 10.80 0 -4 5 247.45 9.95 0 -4 5 279.30 9.83 0 4 -5 203.69 9.63 0 4 -5 221.10 9.63 0 -4 5 224.63 9.97 0 -4 5 236.10 10.14 0 -4 5 204.52 10.05 0 -4 -5 224.38 9.64 0 -4 -5 231.98 9.88 0 -4 5 242.30 9.91 0 -4 -5 240.97 9.83 0 -4 5 238.00 9.80 0 -4 -5 237.33 9.93 0 4 -5 262.94 10.02 0 -4 5 279.24 10.11 0 -4 5 291.65 10.29 0 -4 -5 283.04 10.83 0 -4 6 424.67 17.03 0 -4 -6 394.30 17.23 0 -4 6 431.54 16.92 0 -4 -6 422.95 17.63 0 -4 -6 413.90 17.19 0 -4 6 400.30 16.77 0 4 -6 446.41 16.87 0 -4 6 446.37 17.11 0 -4 -6 430.63 16.67 0 -4 6 435.15 17.32 0 4 -6 420.54 17.02 0 -4 -6 399.19 17.33 0 -4 6 407.39 17.02 0 -4 6 437.39 17.08 0 -4 -6 428.34 16.96 0 -4 6 428.76 16.79 0 -4 -6 440.17 16.86 0 -4 -6 463.61 16.92 0 4 -6 452.84 17.03 0 4 -6 432.18 16.93 0 -4 -7 34.68 2.35 0 -4 7 31.66 2.34 0 -4 7 31.65 2.19 0 -4 -7 37.72 5.78 0 -4 -7 26.11 2.54 0 -4 7 26.58 2.11 0 -4 -7 32.16 2.57 0 4 -7 33.90 2.28 0 -4 -7 32.35 2.30 0 -4 7 34.52 2.61 0 -4 7 34.80 2.80 0 -4 -7 31.39 2.24 0 4 -7 30.08 2.52 0 -4 7 29.72 3.01 0 -4 -7 28.40 3.96 0 -4 7 32.91 2.64 0 -4 7 32.91 2.43 0 -4 -7 25.84 4.13 0 -4 -7 29.21 2.51 0 -4 -7 30.19 2.26 0 4 -7 35.97 2.39 0 -4 -7 33.88 2.42 0 4 -7 33.96 2.33 0 4 -8 192.41 8.13 0 -4 -8 176.25 8.24 0 -4 8 175.11 7.93 0 -4 -8 170.57 9.04 0 -4 -8 217.88 8.01 0 -4 8 183.24 7.90 0 -4 -8 191.56 7.93 0 4 -8 191.48 8.01 0 -4 -8 210.38 8.03 0 -4 8 183.97 8.06 0 -4 8 193.00 8.35 0 -4 8 185.87 8.43 0 -4 -8 181.13 7.63 0 -4 -8 187.51 8.06 0 -4 8 176.01 7.90 0 -4 8 188.37 8.26 0 -4 -8 173.98 7.94 0 -4 -8 187.61 7.81 0 -4 -8 195.99 8.01 0 4 -8 196.76 8.19 0 -4 8 169.70 8.49 0 4 -8 180.19 8.17 0 -4 -9 74.93 3.93 0 -4 -9 75.91 4.00 0 -4 -9 78.23 3.92 0 4 -9 80.90 4.02 0 -4 9 67.76 3.94 0 -4 9 93.99 4.17 0 -4 -9 92.02 4.42 0 -4 -9 84.39 3.92 0 -4 9 77.85 4.34 0 -4 9 65.36 4.28 0 -4 -9 74.12 4.03 0 -4 9 84.17 4.41 0 -4 -9 73.18 4.00 0 -4 -9 85.62 3.84 0 4 -9 78.68 4.12 0 4 -9 71.19 4.05 0 -4 -9 71.14 3.96 0 4 -9 87.63 4.36 0 -4 9 83.40 4.64 0 -4 -10 47.44 2.71 0 -4 -10 42.50 2.77 0 4 -10 45.24 2.78 0 -4 -10 42.82 2.69 0 -4 -10 43.30 2.94 0 -4 10 46.44 2.79 0 -4 -10 45.78 2.63 0 -4 10 45.56 3.11 0 -4 10 39.17 3.10 0 -4 -10 46.42 2.89 0 -4 10 47.03 3.18 0 -4 -10 41.28 2.72 0 -4 -10 42.18 2.46 0 4 -10 45.19 2.89 0 4 -10 45.47 2.88 0 -4 -10 41.69 2.69 0 4 -10 42.91 3.01 0 -4 10 39.21 3.16 0 -4 -11 0.45 1.36 0 4 -11 3.94 1.45 0 -4 -11 2.78 1.25 0 -4 -11 2.59 1.43 0 -4 -11 2.40 1.42 0 4 -11 3.00 1.33 0 -4 -11 7.76 1.57 0 -4 11 7.05 1.40 0 -4 -11 3.55 1.39 0 -4 -11 3.74 1.19 0 -4 11 1.65 1.64 0 -4 11 1.75 1.63 0 -4 -11 4.35 1.49 0 4 -11 2.73 1.02 0 4 -11 3.31 1.15 0 -4 11 4.30 1.86 0 4 -11 5.07 1.79 0 4 -11 2.39 1.22 0 -4 -11 4.47 1.08 0 -4 -11 4.36 1.38 0 -4 11 3.43 1.74 0 -4 -12 0.79 1.28 0 -4 -12 1.33 1.27 0 -4 12 -0.32 1.14 0 -4 12 0.50 1.46 0 -4 12 2.74 1.56 0 -4 -12 0.32 1.32 0 4 -12 -0.05 0.89 0 4 -12 1.58 1.16 0 -4 -12 0.26 1.16 0 4 -12 0.82 1.20 0 4 -12 0.81 1.26 0 -4 -12 0.11 1.28 0 -4 12 0.07 1.67 0 4 -12 1.15 1.28 0 -4 -13 20.40 1.68 0 -4 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0.81 2 -2 -21 1.06 0.82 -2 -2 21 -0.49 0.79 2 -2 -21 0.13 0.80 2 2 -21 -0.29 0.90 2 2 -20 128.91 5.50 2 2 -20 129.61 5.45 2 2 -20 124.60 5.42 -2 -2 20 118.18 5.28 2 2 -20 123.43 5.50 -2 -2 20 119.98 5.28 2 -2 -20 136.75 5.45 -2 -2 20 130.27 5.57 2 -2 -20 121.06 5.49 2 -2 -20 125.15 5.15 -2 -2 20 131.74 5.59 -2 -2 19 1.45 1.48 2 -2 -19 -0.34 1.55 2 -2 -19 0.54 0.81 -2 -2 19 0.56 0.99 -2 -2 19 1.25 1.12 -2 -2 19 1.73 1.41 2 -2 -19 2.32 1.34 2 2 -19 2.51 1.48 2 -2 -19 0.18 1.32 2 -2 -19 0.92 0.99 2 2 -19 0.26 1.28 2 2 -19 0.96 1.15 2 2 -18 18.24 1.61 2 2 -18 17.18 1.84 2 2 -18 19.34 1.99 2 -2 -18 17.50 1.72 2 -2 -18 19.64 2.09 2 2 -18 15.65 2.01 2 -2 -18 17.42 1.94 -2 -2 18 18.31 2.10 -2 -2 18 19.82 1.98 -2 -2 18 18.49 2.18 -2 -2 18 18.15 1.74 2 -2 -17 50.36 2.79 -2 -2 17 47.74 3.24 -2 -2 17 52.19 3.44 2 -2 -17 49.39 3.21 2 2 -17 54.66 3.36 2 -2 -17 51.11 3.03 2 2 -17 51.50 2.86 -2 -2 16 4.90 1.51 2 -2 -16 6.08 1.28 -2 -2 16 5.52 1.68 2 2 -16 3.83 1.32 2 -2 -16 4.40 1.51 2 2 -16 4.79 1.28 2 2 -16 5.98 1.81 -2 -2 16 6.00 1.74 2 -2 -16 3.88 1.28 2 -2 -15 13.53 1.53 2 -2 -15 11.18 1.39 -2 -2 15 12.10 2.01 2 2 -15 11.00 1.97 -2 -2 15 14.31 6.93 2 -2 -15 6.94 1.46 -2 -2 15 8.37 1.66 2 2 -15 12.49 1.62 2 -2 -15 12.03 1.77 -2 -2 15 15.64 1.97 2 2 -15 3.99 5.02 2 -2 -14 22.57 2.37 -2 -2 14 23.28 2.37 2 -2 -14 22.73 1.82 2 2 -14 20.64 2.20 2 -2 -14 25.14 2.08 -2 -2 14 23.91 2.09 2 -2 -14 24.39 2.17 2 2 -14 24.07 1.99 2 -2 -14 20.70 2.21 2 -2 -14 21.70 1.89 2 2 -14 22.73 2.22 -2 -2 14 24.40 8.16 -2 -2 14 24.65 2.35 2 2 -14 19.67 7.72 2 -2 -13 6.56 1.58 2 -2 -13 5.88 1.35 2 2 -13 8.02 1.68 2 2 -13 9.15 1.49 2 -2 -13 8.42 1.63 2 2 -13 9.25 1.68 2 -2 -13 9.06 1.35 -2 -2 13 5.85 1.56 2 -2 -13 9.61 1.79 2 -2 -13 7.67 1.67 -2 -2 13 10.45 1.59 2 -2 -13 9.27 1.58 -2 -2 13 8.52 5.57 2 -2 -12 441.54 17.70 2 -2 -12 442.91 17.34 2 2 -12 456.63 17.64 -2 -2 12 443.94 17.55 2 -2 -12 459.96 17.74 2 2 -12 420.71 17.56 2 -2 -12 449.67 17.71 -2 -2 12 462.06 17.87 2 -2 -12 442.20 17.25 2 2 -12 446.78 17.56 -2 -2 12 433.41 31.47 2 -2 -11 6.25 3.39 -2 -2 11 9.22 5.33 -2 -2 11 10.64 1.41 2 -2 -10 11.96 4.11 2 -2 -10 17.55 4.89 -2 -2 10 11.13 5.41 -2 -2 10 13.40 1.44 -2 -2 9 313.63 21.63 2 -2 -9 263.36 17.67 2 -2 -9 280.59 18.35 2 -2 -8 0.59 3.23 2 -2 -8 2.15 3.20 2 -2 -8 3.54 2.97 -2 -2 8 3.78 4.27 2 -2 -8 2.83 1.07 2 -2 -7 10.65 3.95 2 -2 -7 10.61 3.89 2 -2 -7 5.04 2.80 -2 -2 7 8.33 4.24 2 2 -7 6.52 4.02 -2 -2 7 5.01 0.98 2 -2 -7 6.17 1.14 -2 -2 6 641.27 32.48 2 2 -6 667.26 33.23 2 -2 -6 676.09 30.33 2 -2 -6 668.21 31.54 2 -2 -6 740.88 33.52 2 2 -5 16.21 4.36 -2 -2 5 7.34 3.28 2 -2 -5 13.64 3.86 2 -2 -5 15.61 4.34 2 -2 -5 12.72 3.44 2 -2 -5 14.39 3.80 2 -2 -4 553.31 24.82 2 2 -4 517.62 24.91 -2 -2 4 483.70 23.43 2 -2 -4 541.91 26.03 2 -2 -4 457.98 22.90 -2 -2 3 65.64 5.40 2 2 -3 73.23 6.63 2 -2 -3 78.69 7.06 2 -2 -3 79.88 7.93 2 -2 -3 63.29 6.04 -2 -2 2 7.08 3.51 2 2 -2 7.81 2.73 -2 -2 2 5.17 1.51 -2 -2 2 2.43 3.74 2 -2 -2 7.70 3.66 2 -2 -2 8.54 3.24 2 2 -1 291.03 14.56 -2 -2 1 269.49 14.86 2 -2 -1 277.08 15.67 2 -2 -1 289.64 16.60 -2 -2 1 268.53 16.80 2 2 0 436.53 18.75 -2 -2 0 438.25 18.95 2 -2 0 433.06 20.58 2 -2 0 437.35 21.19 2 2 1 22.85 3.62 -2 -2 -1 22.78 3.48 2 -2 1 22.41 4.90 -2 -2 -2 1875.03 69.39 2 -2 2 1962.29 73.24 -2 -2 -2 2036.80 74.31 2 -2 3 107.66 7.77 -2 -2 -3 125.07 8.02 -2 -2 -3 102.64 9.00 -2 -2 -3 131.06 11.03 2 -2 4 272.20 16.05 -2 -2 -4 305.46 17.05 -2 -2 -4 299.09 18.54 2 2 5 357.81 18.80 2 -2 5 337.82 20.27 -2 -2 -5 402.32 22.35 -2 -2 -5 399.11 20.62 -2 -2 -6 31.96 5.39 -2 -2 -6 27.12 6.14 2 2 6 22.51 4.41 2 -2 6 23.22 5.13 2 -2 6 23.26 1.57 -2 -2 -7 12.46 4.77 -2 -2 -7 5.93 3.48 2 -2 7 9.67 4.51 2 2 7 7.63 3.62 2 -2 7 9.25 1.10 -2 -2 -8 519.19 28.67 -2 -2 -8 548.06 27.14 2 2 8 482.99 27.50 2 -2 8 522.15 30.04 2 -2 8 483.15 18.91 -2 -2 -9 -1.32 3.21 -2 -2 -9 4.01 4.35 2 2 9 -0.81 2.93 2 -2 9 4.97 4.95 -2 -2 -10 431.43 27.32 -2 -2 -10 486.68 27.19 2 -2 10 416.29 29.63 -2 -2 -11 7.74 1.40 -2 -2 -11 8.04 1.45 -2 2 -11 5.56 1.42 2 -2 11 7.58 5.67 -2 -2 -11 7.86 1.47 2 -2 11 4.80 1.32 -2 -2 -11 7.22 4.61 2 -2 12 54.20 3.21 -2 -2 -12 57.39 3.33 2 -2 12 55.05 3.42 -2 2 -12 56.92 3.31 -2 -2 -12 54.06 9.07 2 -2 12 51.51 10.69 -2 -2 -12 56.55 3.41 -2 -2 -12 58.36 2.90 -2 2 -12 54.30 3.31 -2 -2 -12 55.72 2.99 -2 -2 -12 53.47 3.38 -2 -2 -13 13.20 1.94 -2 -2 -13 7.67 1.68 2 -2 13 11.47 1.88 -2 2 -13 10.79 1.80 2 -2 13 19.42 7.80 -2 -2 -13 9.97 1.28 -2 -2 -13 11.36 1.98 -2 2 -13 11.48 1.84 -2 -2 -13 7.47 1.42 2 -2 13 15.90 1.82 -2 -2 -14 14.41 2.01 -2 -2 -14 13.90 1.92 2 -2 14 14.52 2.02 -2 2 -14 13.23 1.96 2 -2 14 20.34 7.62 -2 -2 -14 15.62 1.60 -2 2 -14 9.70 1.63 -2 -2 -14 14.11 1.86 -2 2 -14 11.71 1.92 2 -2 14 15.61 1.88 -2 -2 -14 13.55 2.18 -2 -2 -14 14.41 1.43 -2 -2 -15 32.55 2.11 -2 -2 -15 34.28 2.86 2 -2 15 31.98 2.82 -2 2 -15 38.34 2.84 -2 -2 -15 33.43 2.24 -2 2 -15 37.23 2.45 -2 -2 -15 33.00 2.51 -2 -2 -15 36.25 2.75 2 -2 15 38.81 2.82 2 -2 15 43.37 2.77 -2 -2 -15 46.03 2.74 2 -2 16 58.18 3.54 -2 -2 -16 49.96 2.74 -2 2 -16 49.07 2.89 -2 -2 -16 52.03 3.07 -2 2 -16 49.77 3.30 -2 -2 -16 52.43 3.08 2 -2 16 54.33 3.22 2 -2 16 54.00 3.49 2 -2 17 0.65 1.50 -2 -2 -17 2.13 1.01 2 -2 17 0.43 1.49 2 -2 17 0.49 1.52 -2 -2 -17 0.06 1.47 -2 2 -17 0.28 1.57 2 -2 17 0.33 1.19 -2 2 -17 1.00 0.99 -2 -2 -17 0.41 1.15 -2 -2 -18 149.30 6.40 -2 2 -18 156.36 6.79 2 2 18 150.47 6.28 -2 2 -18 159.07 6.70 2 -2 18 155.49 6.88 2 -2 18 159.91 6.99 -2 -2 -18 158.08 6.72 2 -2 18 148.44 6.62 2 -2 18 155.62 6.77 2 -2 19 37.91 2.35 2 -2 19 39.74 2.50 -2 -2 -19 38.72 2.29 -2 -2 -19 40.46 2.42 -2 2 -19 42.28 2.50 2 -2 19 42.04 2.26 -2 2 -19 39.53 2.33 -2 2 -19 39.74 2.33 2 -2 19 34.13 2.31 -2 -2 -19 33.54 2.29 -2 -2 -19 37.12 1.97 -2 2 -20 19.07 1.33 -2 2 -20 18.71 1.37 2 -2 20 18.32 1.29 -2 2 -20 17.77 1.39 -2 -2 -20 14.11 1.37 -2 -2 -20 17.46 1.33 2 -2 20 17.97 1.47 -2 2 -20 18.16 1.48 -2 -2 -20 14.95 1.51 -2 -2 -20 18.24 1.39 2 -2 21 3.97 0.65 -2 -2 -21 4.50 0.63 -2 -2 -21 4.01 0.69 2 -4 -17 9.61 0.90 2 4 -17 7.30 0.66 2 4 -17 9.43 0.86 2 4 -17 7.46 0.72 2 4 -16 58.93 2.84 2 4 -16 57.06 2.72 2 -4 -16 56.18 2.56 2 -4 -16 62.02 2.95 2 4 -16 59.98 2.75 2 -4 -16 64.96 2.78 -2 -4 16 62.60 2.83 2 4 -16 66.78 2.95 2 -4 -16 61.50 2.83 -2 -4 16 59.14 2.89 2 -4 -15 9.16 1.26 -2 -4 15 14.43 1.30 2 4 -15 8.75 1.25 -2 -4 15 9.91 1.33 -2 -4 15 8.05 1.42 2 -4 -15 8.83 1.11 2 4 -15 9.87 1.19 2 4 -15 10.13 1.09 -2 -4 15 13.71 1.45 2 4 -15 11.81 1.40 2 4 -15 9.76 1.28 2 -4 -15 10.03 1.15 2 4 -14 54.63 2.92 2 -4 -14 51.62 2.63 -2 -4 14 50.32 2.82 2 4 -14 53.03 2.88 2 4 -14 55.53 2.73 2 -4 -14 50.80 2.78 -2 -4 14 48.18 2.84 -2 -4 14 43.04 2.96 2 -4 -14 51.84 2.60 2 4 -14 51.30 2.65 2 4 -14 48.31 2.63 -2 -4 14 51.38 2.87 2 -4 -14 45.61 2.42 2 4 -14 47.33 2.87 2 4 -13 13.12 1.60 2 4 -13 10.31 1.45 2 -4 -13 10.01 1.49 -2 -4 13 10.49 1.47 2 -4 -13 10.43 1.43 -2 -4 13 10.74 1.76 -2 -4 13 9.81 1.87 2 -4 -13 11.86 1.51 2 4 -13 11.32 1.31 2 4 -13 10.95 1.40 2 -4 -13 9.48 1.36 2 -4 -13 12.88 1.58 2 4 -13 12.73 1.54 -2 -4 13 10.66 1.75 2 4 -13 12.10 1.58 2 -4 -12 115.00 4.84 -2 -4 12 104.91 5.00 2 -4 -12 97.35 4.96 -2 -4 12 112.35 5.22 -2 -4 12 98.24 5.30 2 -4 -12 104.29 4.86 2 4 -12 103.15 4.78 2 4 -12 103.30 4.81 2 -4 -12 97.09 4.54 2 -4 -12 106.04 4.75 2 4 -12 113.24 5.15 2 4 -12 115.78 5.02 2 -4 -12 108.54 4.94 -2 -4 12 93.54 5.07 2 -4 -12 112.93 4.86 2 4 -12 115.72 5.16 2 -4 -11 5.97 1.47 2 -4 -11 5.26 1.33 -2 -4 11 10.01 1.51 2 -4 -11 10.69 1.62 -2 -4 11 5.09 1.87 -2 -4 11 5.36 1.91 2 -4 -11 6.04 1.59 2 4 -11 7.25 1.28 2 4 -11 5.97 1.12 2 4 -11 8.66 1.80 -2 -4 11 4.91 1.77 2 4 -11 4.55 1.35 2 -4 -11 5.55 1.42 2 -4 -11 7.03 1.25 2 -4 -11 7.78 1.59 2 4 -11 5.21 1.35 2 -4 -11 5.88 1.40 2 -4 -11 7.25 1.63 2 -4 -11 6.94 1.35 2 4 -11 4.01 1.33 2 -4 -10 17.86 1.86 2 4 -10 19.02 1.87 2 -4 -10 19.24 2.03 2 -4 -10 19.99 1.79 2 -4 -10 18.10 1.97 -2 -4 10 19.07 1.86 2 -4 -10 24.56 1.92 -2 -4 10 16.91 2.34 -2 -4 10 21.42 2.36 2 -4 -10 18.23 2.07 -2 -4 10 19.91 2.21 2 4 -10 17.62 2.15 2 -4 -10 19.36 1.74 2 -4 -10 19.28 2.01 2 4 -10 20.81 2.01 2 -4 -10 20.32 1.91 2 4 -10 19.51 1.94 2 4 -9 1.47 1.19 -2 -4 9 4.28 1.33 2 -4 -9 5.32 1.57 2 -4 -9 1.55 1.29 2 -4 -9 7.32 5.12 2 4 -9 2.70 1.24 2 -4 -9 2.12 1.24 2 -4 -9 2.56 1.30 2 -4 -9 1.31 1.68 2 -4 -9 1.41 1.39 -2 -4 9 1.64 1.86 2 -4 -9 2.71 1.56 2 4 -9 4.27 1.72 -2 -4 9 4.37 1.21 -2 -4 9 5.04 1.70 2 -4 -9 1.11 1.60 2 -4 -9 3.51 1.31 2 -4 -9 1.50 1.33 2 4 -9 1.41 1.24 2 -4 -9 0.73 1.39 -2 -4 9 1.63 1.10 2 -4 -8 18.09 1.84 -2 -4 8 20.86 1.84 2 -4 -8 21.62 5.92 2 -4 -8 16.23 2.11 -2 -4 8 22.20 1.86 -2 -4 8 18.16 1.99 2 -4 -8 16.64 1.49 2 -4 -8 20.01 1.89 2 4 -8 22.42 1.87 2 -4 -8 20.63 2.21 2 -4 -8 20.07 1.86 -2 -4 8 20.27 2.40 2 -4 -8 18.98 1.91 2 -4 -8 17.57 4.15 2 4 -8 20.77 2.17 2 -4 -8 14.14 4.38 -2 -4 8 18.32 1.84 -2 -4 8 20.59 2.11 2 -4 -8 19.48 2.18 2 -4 -8 20.46 1.88 2 4 -8 22.91 1.97 2 -4 -8 21.04 2.00 2 4 -8 23.56 1.94 2 4 -7 132.51 6.50 2 -4 -7 174.47 7.00 -2 -4 7 164.64 6.59 -2 -4 7 148.72 6.44 2 -4 -7 146.12 8.66 2 -4 -7 148.39 6.52 2 -4 -7 150.92 6.51 2 4 -7 138.42 6.42 -2 -4 7 133.17 6.55 2 -4 -7 141.55 6.52 2 -4 -7 133.52 6.39 2 4 -7 137.59 6.56 2 -4 -7 134.23 6.41 -2 -4 7 136.07 6.91 2 -4 -7 143.33 6.37 -2 -4 7 148.06 6.94 2 -4 -7 150.33 6.55 -2 -4 7 163.58 6.67 2 -4 -7 142.01 7.93 -2 -4 7 167.60 6.76 2 -4 -7 150.04 8.11 -2 -4 7 171.57 6.76 2 -4 -7 150.06 6.50 2 -4 -7 150.92 6.64 -2 -4 7 145.66 6.50 2 4 -7 164.82 6.81 -2 -4 6 168.90 7.57 2 -4 -6 187.58 9.60 -2 -4 6 164.27 7.48 2 -4 -6 175.00 7.91 2 -4 -6 181.56 9.09 -2 -4 6 176.82 7.73 2 -4 -6 189.16 7.59 2 4 -6 183.27 7.70 2 -4 -6 179.76 7.67 -2 -4 6 186.34 7.80 2 -4 -6 180.18 7.51 2 4 -6 178.96 7.53 2 -4 -6 179.90 7.74 -2 -4 6 170.80 7.61 2 -4 -6 174.36 7.59 2 -4 -6 178.59 7.52 -2 -4 6 184.33 8.10 -2 -4 6 191.13 8.07 2 -4 -6 182.94 7.71 2 -4 -6 183.10 7.66 2 -4 -6 184.41 7.95 2 4 -6 174.53 7.61 2 -4 -6 162.16 9.17 -2 -4 6 164.13 7.70 2 4 -6 166.97 7.70 2 -4 -5 22.57 6.14 -2 -4 5 27.53 2.17 -2 -4 5 26.52 1.91 2 -4 -5 30.02 2.47 -2 -4 5 28.29 2.28 2 4 -5 26.95 1.98 2 -4 -5 25.95 2.09 -2 -4 5 30.79 2.60 2 4 -5 25.00 1.88 -2 -4 5 24.57 2.34 2 -4 -5 26.74 2.24 2 -4 -5 29.24 2.51 -2 -4 5 30.14 2.46 -2 -4 5 22.39 2.43 2 -4 -5 25.96 2.35 2 -4 -5 25.87 2.31 2 -4 -5 28.49 2.33 2 -4 -5 29.19 2.50 -2 -4 5 27.94 2.12 2 4 -5 22.88 1.86 -2 -4 5 31.52 2.39 2 -4 -5 33.83 5.87 2 4 -5 29.51 2.29 2 -4 -5 28.95 5.77 2 -4 -4 31.18 6.16 -2 -4 4 29.38 2.30 -2 -4 4 23.82 1.85 -2 -4 4 30.26 2.57 -2 -4 4 35.00 2.58 2 -4 -4 35.05 2.20 2 4 -4 35.21 2.12 -2 -4 4 34.77 2.69 2 -4 -4 32.81 2.41 -2 -4 4 31.84 2.34 2 -4 -4 31.39 6.22 -2 -4 4 26.63 2.37 2 4 -4 28.19 1.96 2 -4 -4 29.76 2.38 -2 -4 4 30.53 2.53 -2 -4 4 27.32 2.35 2 -4 -4 33.00 5.98 2 4 -4 24.09 2.16 -2 -4 3 0.41 1.35 2 -4 -3 -0.08 5.51 -2 -4 3 1.04 1.57 2 -4 -3 -0.06 1.42 -2 -4 3 2.25 1.34 2 -4 -3 -0.75 1.53 -2 -4 3 1.77 1.78 2 -4 -3 0.57 1.75 2 -4 -3 0.76 1.50 2 -4 -3 0.29 1.24 -2 -4 3 -0.14 1.66 2 -4 -3 -0.47 5.60 2 4 -3 1.19 1.21 -2 -4 3 -0.07 1.44 -2 -4 3 0.22 1.41 2 -4 -3 -0.91 5.31 2 -4 -2 49.32 5.88 2 -4 -2 49.63 2.95 -2 -4 2 50.82 3.14 2 -4 -2 53.35 3.39 -2 -4 2 44.04 3.15 2 -4 -2 48.01 6.03 -2 -4 2 53.14 3.21 -2 -4 2 54.60 3.33 2 -4 -2 53.44 3.24 2 -4 -2 47.74 3.10 -2 -4 2 53.16 3.15 -2 -4 2 48.41 3.20 -2 -4 2 52.47 3.22 2 -4 -2 53.88 3.28 2 -4 -1 211.93 9.32 2 -4 -1 231.20 9.86 -2 -4 1 227.61 9.71 2 -4 -1 255.50 10.88 -2 -4 1 215.82 9.61 2 -4 -1 216.48 9.54 2 -4 -1 241.84 10.70 2 -4 -1 258.67 9.81 -2 -4 1 253.31 9.74 -2 -4 1 224.44 9.62 2 -4 -1 214.67 9.57 -2 -4 1 236.13 9.68 2 -4 -1 223.39 9.67 -2 -4 1 225.64 9.65 2 -4 -1 225.23 10.63 2 -4 0 2.25 1.28 -2 -4 0 4.42 1.57 2 -4 0 4.34 1.69 2 -4 0 5.62 1.57 -2 -4 0 5.18 1.93 2 -4 0 5.16 1.79 2 -4 0 3.41 1.59 -2 -4 0 3.06 1.51 -2 -4 0 6.64 1.63 -2 -4 0 1.48 1.65 2 -4 0 0.86 1.78 2 -4 0 4.56 3.81 -2 -4 0 3.52 1.63 2 -4 1 2.62 1.84 -2 -4 -1 2.19 1.55 -2 -4 -1 1.16 1.44 2 -4 1 0.64 1.59 -2 -4 -1 0.13 1.36 2 -4 1 1.21 1.58 -2 -4 -1 1.47 1.45 -2 -4 -1 0.67 2.18 2 -4 1 2.39 1.52 2 -4 1 -0.48 3.05 2 -4 1 1.77 1.66 2 -4 1 -0.08 2.93 -2 -4 -1 0.93 2.09 2 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371.73 25.87 10 -2 -12 348.99 26.14 10 -2 -12 362.06 14.52 10 -2 -12 383.66 14.81 10 2 -12 363.83 14.78 10 2 -12 396.65 14.93 10 -2 -12 371.57 14.56 10 -2 -12 354.25 14.52 10 -2 -12 368.43 14.74 -10 -2 12 385.79 15.02 -10 -2 12 378.25 14.79 -10 -2 12 384.85 28.26 10 2 -12 355.40 27.32 10 -2 -12 367.13 15.16 10 2 -12 372.53 14.80 -10 -2 11 24.65 7.02 10 2 -11 9.07 5.12 10 -2 -11 29.18 7.53 10 2 -11 23.49 6.47 -10 -2 11 16.80 1.66 -10 -2 10 346.06 23.71 10 2 -10 269.46 21.77 10 2 -10 321.54 21.15 10 -2 -10 265.90 21.02 -10 -2 10 288.88 11.69 10 2 -9 62.64 9.98 -10 -2 9 107.56 12.00 10 2 -9 82.84 9.85 10 -2 -9 92.93 11.42 10 -2 -9 65.89 10.74 -10 -2 9 85.43 4.01 10 2 -8 35.75 7.35 10 -2 -8 35.77 6.76 10 -2 -8 39.25 7.66 10 2 -8 46.73 7.06 -10 -2 8 45.03 2.52 10 -2 -7 1378.22 60.26 10 2 -7 1371.88 62.07 10 2 -7 1380.88 58.58 10 -2 -7 1358.92 61.54 10 -2 -7 1254.24 62.55 10 -2 -6 140.15 12.35 10 2 -6 148.66 13.50 10 2 -6 154.48 11.03 10 -2 -6 145.63 13.41 10 -2 -6 147.78 14.30 10 -2 -5 139.51 12.03 10 2 -5 176.19 13.79 -10 -2 5 137.53 11.34 10 2 -5 129.17 9.60 10 -2 -5 129.51 12.59 10 -2 -5 138.74 13.50 10 2 -4 246.64 16.84 10 2 -4 237.35 12.74 -10 -2 4 234.22 15.78 10 -2 -4 205.01 16.55 10 2 -3 11.54 4.69 10 -2 -3 10.87 5.29 -10 -2 3 8.95 4.32 10 2 -2 760.79 36.97 -10 -2 2 768.86 36.84 10 -2 -2 704.64 36.41 10 2 -1 7.07 4.31 10 -2 -1 1.81 3.77 -10 -2 1 5.81 4.44 10 -2 0 43.56 6.83 -10 -2 0 46.45 7.61 10 -2 1 19.69 6.03 10 -2 1 35.06 5.95 -10 -2 -1 24.67 6.11 10 -2 2 205.93 16.12 -10 -2 -2 231.39 17.05 -10 -2 -2 236.78 16.54 10 -2 2 182.68 13.66 10 -2 3 162.44 14.04 10 -2 3 134.10 11.80 -10 -2 -3 141.65 12.88 10 -2 3 134.13 10.83 10 -2 4 1068.15 49.80 10 -2 4 964.55 47.58 -10 -2 -4 1053.32 48.62 10 -2 4 994.23 37.71 10 -2 5 53.33 8.29 10 -2 5 41.22 8.40 10 2 5 47.44 7.70 -10 -2 -5 52.90 8.43 10 -2 5 47.97 2.61 10 -2 6 230.36 19.06 10 2 6 245.50 18.93 -10 -2 -6 253.94 20.63 -10 -2 -6 262.11 18.78 10 -2 6 235.90 9.72 10 2 7 400.32 26.92 10 -2 7 456.78 29.38 -10 -2 -7 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1.50 -10 -4 7 55.84 3.74 10 4 -7 68.79 3.74 10 4 -7 69.99 3.74 10 -4 -7 65.85 3.67 10 -4 -7 73.64 8.17 -10 -4 7 84.19 3.74 -10 -4 7 89.66 3.93 10 4 -7 75.95 3.83 10 -4 -7 68.98 3.65 10 -4 -7 64.62 3.43 10 -4 -7 66.47 3.75 10 -4 -7 56.86 3.36 10 -4 -7 93.60 7.96 -10 -4 7 67.21 3.99 -10 -4 7 69.78 4.13 10 -4 -7 71.68 3.89 10 -4 -7 70.40 3.72 10 -4 -7 66.66 3.65 10 -4 -7 69.38 3.67 10 -4 -7 70.48 4.03 10 -4 -7 67.70 3.81 10 -4 -7 93.25 8.31 10 -4 -7 91.74 4.16 10 -4 -7 73.44 3.85 -10 -4 7 79.37 4.31 10 4 -7 86.49 3.98 10 -4 -6 184.32 17.82 10 4 -6 274.47 10.67 -10 -4 6 243.42 10.64 10 4 -6 274.19 10.62 -10 -4 6 249.62 10.55 -10 -4 6 271.65 10.55 10 -4 -6 252.69 12.22 10 -4 -6 264.61 10.51 10 -4 -6 244.40 10.21 10 -4 -6 252.35 12.22 -10 -4 6 276.45 10.65 10 -4 -6 216.67 10.20 10 -4 -6 260.62 10.46 -10 -4 6 270.23 10.83 -10 -4 6 256.16 10.93 10 -4 -6 260.21 10.56 10 -4 -6 249.07 10.49 10 -4 -6 258.01 10.42 10 -4 -6 241.55 10.48 10 -4 -6 260.80 10.60 10 -4 -6 262.21 10.97 10 -4 -6 244.07 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157.27 6.74 -10 -4 -1 124.30 14.32 -10 -4 -1 130.25 6.45 10 -4 1 130.74 6.05 -10 -4 -2 175.96 7.36 10 -4 2 167.56 8.87 10 -4 2 171.54 17.56 10 -4 2 162.92 7.48 10 -4 2 159.32 7.46 10 -4 2 151.96 7.16 -10 -4 -2 168.69 7.58 -10 -4 -2 127.26 14.65 10 -4 2 175.92 7.72 10 -4 2 174.59 7.88 -10 -4 -2 177.14 7.40 10 -4 2 176.92 8.09 10 -4 2 182.71 8.79 -10 -4 -2 164.12 7.35 10 -4 2 172.37 9.10 10 -4 2 172.95 7.81 -10 -4 -2 171.54 7.64 -10 -4 -2 196.93 7.39 10 -4 3 39.17 2.82 -10 -4 -3 42.69 2.69 -10 -4 -3 39.88 2.60 10 -4 3 51.09 4.99 10 -4 3 47.28 3.43 -10 -4 -3 44.78 3.08 10 -4 3 45.16 9.42 -10 -4 -3 48.51 10.12 -10 -4 -3 47.25 2.71 10 -4 3 42.21 3.20 10 -4 3 44.69 3.16 10 -4 3 46.12 3.31 10 -4 3 54.84 5.46 10 -4 3 48.79 5.30 -10 -4 -3 47.20 3.11 10 -4 3 36.95 2.46 -10 -4 -3 42.10 2.63 -10 -4 -3 45.69 3.05 10 -4 4 218.20 8.74 -10 -4 -4 229.73 8.55 10 -4 4 197.20 9.10 10 -4 4 187.57 9.49 -10 -4 -4 237.17 8.84 10 -4 4 210.95 8.98 10 -4 4 215.20 8.95 10 -4 4 205.47 9.02 10 -4 4 194.20 9.15 10 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134.18 6.07 20 -2 2 138.05 6.22 20 -2 2 133.73 6.03 20 -2 2 128.31 6.05 20 2 2 122.37 5.66 20 -2 2 124.93 6.15 20 -2 2 127.15 14.60 -20 -2 -2 134.65 15.77 -20 -2 -2 122.05 14.16 20 -2 2 122.07 5.96 20 -2 2 130.64 6.08 -20 -2 -2 140.88 5.79 20 -2 2 141.03 15.02 20 -2 3 139.92 6.90 -20 -2 -3 158.48 6.92 20 -2 3 166.18 6.88 20 -2 3 188.17 17.59 20 2 3 154.28 6.53 20 -2 3 154.03 7.09 -20 -2 -3 172.19 17.97 -20 -2 -3 181.38 17.21 20 -2 3 157.86 6.91 20 -2 3 150.45 6.85 -20 -2 -3 138.97 6.65 -20 -2 -3 151.04 6.85 20 -2 4 91.41 4.92 20 -2 4 144.48 15.15 20 -2 4 104.49 5.21 -20 -2 -4 130.86 15.80 -20 -2 -4 101.10 13.03 20 -2 4 105.31 4.94 20 -2 4 107.54 4.93 -20 -2 -4 106.98 4.94 -20 -2 -4 89.62 4.68 -20 -2 -4 87.41 4.46 -20 2 -4 90.41 4.66 -20 -2 -4 95.36 4.83 -20 2 -5 13.70 1.99 -20 -2 -5 12.41 1.84 20 -2 5 11.28 1.81 20 -2 5 16.52 2.03 20 -2 5 11.51 6.15 20 -2 5 10.21 2.07 -20 -2 -5 10.80 6.24 -20 -2 -5 11.16 6.09 20 -2 5 12.42 1.93 -20 -2 -5 15.55 1.79 -20 2 -5 13.35 1.84 -20 -2 -5 17.05 1.90 -20 2 -5 14.09 1.90 -20 2 -6 182.91 8.06 20 -2 6 171.80 7.98 -20 2 -6 189.71 7.97 -20 -2 -6 195.12 8.10 -20 2 -6 184.65 7.86 -20 -2 -6 178.85 7.79 20 -2 6 158.84 17.01 20 -2 6 165.91 8.19 -20 -2 -6 187.48 7.99 -20 -2 -6 177.34 19.02 -20 -2 -6 175.57 17.65 20 -2 6 167.13 7.87 20 -2 6 183.85 7.97 20 -2 7 1.74 1.42 20 -2 7 2.53 1.56 -20 -2 -7 0.72 1.40 -20 2 -7 2.23 2.02 -20 2 -7 1.46 1.55 -20 2 -7 2.01 1.42 20 -2 7 3.23 1.87 20 -2 7 1.13 1.39 20 -2 7 3.18 1.63 -20 2 -7 1.26 1.56 -20 -2 -7 1.20 1.39 -20 -2 -7 1.68 1.43 -20 2 -7 0.27 1.49 20 -2 8 313.17 13.36 -20 2 -8 332.47 13.29 -20 -2 -8 344.98 13.43 -20 -2 -8 330.13 13.29 -20 2 -8 318.38 13.06 20 -2 8 314.67 13.61 -20 2 -8 325.71 13.44 20 -2 8 302.10 13.12 -20 2 -8 327.30 13.38 -20 2 -8 330.18 13.21 -20 -2 -8 320.58 12.95 -20 2 -8 350.87 13.45 20 -2 9 5.24 1.62 -20 2 -9 8.24 2.02 -20 2 -9 8.87 1.75 -20 2 -9 8.89 1.65 20 -2 9 3.77 2.00 -20 2 -9 5.36 1.77 -20 -2 -9 8.31 1.48 -20 2 -9 9.89 1.79 20 -2 9 3.10 1.52 -20 -2 -9 5.25 1.53 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20 -4 -14 54.61 2.83 20 4 -14 47.73 2.68 20 -4 -14 55.42 2.80 -20 -4 13 11.88 1.90 -20 -4 13 12.14 1.42 20 -4 -13 9.60 1.37 20 -4 -13 10.89 1.48 -20 -4 13 15.52 1.47 -20 -4 13 9.18 1.57 20 4 -13 9.04 1.37 20 -4 -13 9.65 1.45 -20 -4 12 -0.89 1.95 -20 -4 12 1.51 1.15 20 -4 -12 0.58 1.13 20 -4 -12 -0.25 1.26 -20 -4 12 -0.28 1.10 -20 -4 12 0.16 1.49 20 4 -12 -0.60 1.13 20 -4 -12 0.20 1.19 20 4 -11 5.59 1.33 -20 -4 11 11.91 1.49 -20 -4 11 6.35 1.27 20 -4 -11 6.16 1.33 20 -4 -11 7.55 1.44 20 -4 -11 6.59 1.74 20 -4 -11 5.90 1.46 20 4 -11 7.93 1.52 -20 -4 11 5.22 1.76 20 -4 -10 112.50 6.81 -20 -4 10 122.46 5.63 20 -4 -10 110.07 6.86 20 -4 -10 123.74 5.38 20 -4 -10 122.98 5.53 20 -4 -10 124.25 5.71 20 -4 -10 127.48 5.50 20 -4 -10 126.55 5.49 20 4 -10 117.12 5.41 -20 -4 10 124.07 5.39 20 4 -10 123.50 5.55 20 -4 -10 112.51 6.98 20 -4 -10 127.20 5.80 -20 -4 10 120.57 5.77 20 -4 -9 2.09 3.26 -20 -4 9 6.59 1.41 20 -4 -9 3.22 2.91 20 4 -9 8.08 1.35 20 -4 -9 4.06 3.10 20 4 -9 7.38 1.53 20 -4 -9 8.22 1.37 20 -4 -9 9.64 1.92 20 -4 -9 8.31 1.57 20 -4 -9 8.29 1.55 20 -4 -9 6.12 1.46 20 -4 -9 5.32 1.82 -20 -4 9 6.98 1.85 20 -4 -8 98.16 5.48 20 4 -8 107.77 4.72 20 -4 -8 100.30 5.44 -20 -4 8 98.00 4.93 20 4 -8 96.95 4.81 20 -4 -8 107.04 4.64 20 -4 -8 104.32 5.17 20 -4 -8 115.92 5.20 20 -4 -8 107.34 4.77 20 -4 -8 101.31 4.74 20 -4 -8 119.49 5.34 20 -4 -8 99.15 5.11 20 -4 -8 86.34 6.90 20 -4 -8 87.87 5.43 -20 -4 8 115.96 5.23 -20 -4 7 4.46 1.88 20 -4 -7 4.26 2.11 20 -4 -7 6.21 2.14 20 -4 -7 6.13 2.32 -20 -4 7 7.78 1.47 20 4 -7 5.07 1.17 20 -4 -7 4.87 1.78 20 -4 -7 6.93 1.26 20 -4 -7 4.54 1.73 20 -4 -7 1.66 4.03 20 -4 -7 6.32 1.95 20 -4 -7 8.62 1.44 20 -4 -7 7.35 1.42 -20 -4 7 3.74 2.39 20 -4 -7 6.84 2.33 20 4 -7 7.79 1.46 20 -4 -6 184.50 7.78 -20 -4 6 153.94 7.34 20 -4 -6 166.88 7.98 20 -4 -6 180.84 7.86 -20 -4 6 160.95 7.41 20 -4 -6 185.65 7.32 20 4 -6 164.54 7.26 20 -4 -6 178.84 7.92 20 -4 -6 178.68 7.66 20 -4 -6 174.55 7.17 20 -4 -6 166.47 7.09 -20 -4 6 181.56 7.89 20 -4 -6 158.11 7.99 20 -4 -6 154.60 8.04 -20 -4 6 184.11 7.67 -20 -4 5 12.14 1.62 20 -4 -5 4.74 2.33 -20 -4 5 6.68 1.54 20 -4 -5 6.06 1.79 20 4 -5 11.44 1.50 20 -4 -5 7.43 2.14 20 -4 -5 3.99 2.16 20 -4 -5 6.42 2.53 20 -4 -5 5.86 1.62 20 -4 -5 8.70 2.15 20 -4 -5 9.47 1.38 -20 -4 5 8.54 2.35 20 -4 -4 13.74 1.95 -20 -4 4 16.97 1.78 20 -4 -4 16.31 1.95 20 4 -4 19.34 1.70 20 -4 -4 14.71 2.40 -20 -4 4 17.93 1.85 20 -4 -4 16.34 2.68 20 -4 -4 18.93 2.27 20 -4 -4 12.63 2.50 20 -4 -4 14.02 2.51 20 -4 -4 15.56 1.50 20 -4 -4 13.49 2.31 -20 -4 4 15.07 2.42 20 -4 -3 60.58 4.12 -20 -4 3 66.46 3.36 20 -4 -3 48.25 3.81 20 -4 -3 56.13 3.91 -20 -4 3 59.25 3.31 20 -4 -3 63.04 3.88 20 -4 -3 52.64 3.42 20 -4 -3 56.98 3.19 20 4 -3 62.24 3.10 20 -4 -3 57.36 3.67 20 -4 -3 56.38 3.96 20 -4 -3 63.21 4.14 20 -4 -3 53.80 3.73 -20 -4 3 55.70 3.59 20 -4 -2 89.71 4.61 20 -4 -2 78.69 4.71 -20 -4 2 83.83 4.17 20 -4 -2 85.43 4.79 20 -4 -2 84.44 4.74 20 -4 -2 73.84 4.70 -20 -4 2 73.36 3.99 20 -4 -2 82.02 4.37 20 -4 -2 89.16 4.00 -20 -4 2 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239.26 10.18 24 -2 -2 250.39 10.12 24 -2 -2 184.01 9.76 24 -2 -2 236.34 22.51 -24 -2 2 237.68 20.34 -24 -2 2 276.64 21.48 24 -2 -2 233.92 10.20 24 -2 -2 217.59 9.77 24 -2 -2 235.13 10.21 24 -2 -2 241.06 10.23 24 2 -2 242.56 9.75 24 -2 -1 122.72 14.12 24 2 -1 159.49 18.02 24 -2 -1 121.61 5.85 24 -2 -1 127.91 6.13 -24 -2 1 135.84 6.06 24 -2 -1 118.37 6.91 24 -2 -1 123.99 5.95 -24 -2 1 118.32 5.61 24 -2 -1 132.04 6.74 24 -2 -1 126.94 6.10 24 -2 -1 127.33 6.11 24 -2 -1 123.91 6.02 24 -2 -1 128.19 16.98 -24 -2 1 123.42 14.29 -24 -2 1 141.82 15.39 24 -2 -1 126.06 6.17 24 -2 -1 135.83 6.21 24 -2 -1 109.60 5.73 24 -2 -1 124.16 6.09 24 2 -1 139.88 5.75 24 -2 0 34.44 8.13 24 2 0 41.20 10.15 -24 -2 0 54.54 2.87 24 -2 0 55.57 5.27 24 -2 0 48.96 3.22 -24 -2 0 52.42 3.21 24 -2 0 51.42 3.05 24 -2 0 56.37 3.47 24 -2 0 50.30 4.62 24 -2 0 54.37 3.28 24 -2 0 59.52 4.60 24 -2 0 49.06 3.33 24 -2 0 44.39 3.23 24 -2 0 43.08 3.22 24 -2 0 37.44 2.88 24 -2 0 49.87 3.31 24 2 0 47.40 2.83 24 -2 0 44.76 3.09 24 -2 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2.13 30 2 -9 6.43 1.54 30 -2 -9 5.23 1.64 30 -2 -9 7.03 1.54 30 -2 -9 4.04 1.52 -30 -2 9 4.66 1.72 30 -2 -9 3.79 1.82 -30 -2 8 4.14 1.63 30 -2 -8 3.02 1.84 30 -2 -8 4.45 1.98 30 -2 -8 6.25 2.09 30 -2 -8 2.64 1.48 30 -2 -8 2.93 1.98 30 -2 -8 4.26 1.94 30 -2 -8 0.79 2.68 30 -2 -8 2.69 1.57 30 -2 -8 2.70 1.94 30 -2 -8 2.12 1.80 30 -2 -8 2.94 2.12 30 -2 -8 4.87 1.67 30 -2 -8 7.96 2.41 30 -2 -8 4.34 2.04 30 2 -8 5.44 1.51 30 -2 -8 2.36 1.48 30 -2 -7 0.06 1.29 30 -2 -7 0.50 1.97 -30 -2 7 1.09 1.73 30 -2 -7 6.01 4.44 30 -2 -7 0.25 1.80 30 -2 -7 5.36 3.63 30 -2 -7 1.51 1.63 30 2 -7 1.47 1.43 30 -2 -7 2.71 2.09 30 -2 -7 0.62 1.60 30 -2 -7 0.12 1.47 30 -2 -7 1.23 2.22 -30 -2 7 -0.55 1.47 30 -2 -6 290.06 13.31 30 -2 -6 311.06 12.83 -30 -2 6 333.54 12.76 30 -2 -6 300.44 12.59 30 -2 -6 284.23 12.44 30 -2 -6 299.41 12.53 30 -2 -6 300.43 12.49 30 -2 -6 308.11 13.20 30 -2 -6 302.28 12.75 30 -2 -6 317.23 12.67 30 -2 -6 294.12 12.70 30 -2 -6 282.21 12.14 -30 -2 6 301.51 12.19 30 -2 -6 319.59 12.85 30 -2 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0.57 -39 -1 -2 0.02 0.61 -39 1 -2 0.55 0.60 -39 1 -2 0.34 0.61 40 0 -16 83.89 3.08 40 0 -16 56.62 3.40 40 0 -16 88.76 3.14 40 0 -15 -0.54 0.51 40 0 -15 0.15 0.86 40 0 -15 0.34 0.74 40 0 -15 0.57 0.74 40 0 -15 -0.74 3.27 40 0 -15 2.15 2.46 40 0 -14 44.79 2.24 40 0 -14 43.13 4.16 40 0 -14 34.06 1.94 40 0 -14 43.00 2.04 40 0 -14 30.40 3.47 40 0 -13 -1.54 3.19 40 0 -13 0.12 1.06 40 0 -13 -5.24 4.03 40 0 -13 -0.10 1.22 40 0 -13 -0.63 0.88 40 0 -13 -0.28 1.06 40 0 -13 0.68 0.85 40 0 -12 5.17 0.96 40 0 -12 6.18 1.24 40 0 -12 6.11 1.26 40 0 -12 1.82 4.22 40 0 -12 2.58 1.24 40 0 -12 4.61 1.35 40 0 -12 8.77 1.39 40 0 -12 4.39 0.97 40 0 -12 7.43 1.33 40 0 -12 1.07 3.28 40 0 -11 -0.37 1.19 40 0 -11 0.13 0.90 40 0 -11 0.04 1.18 40 0 -11 0.34 1.30 40 0 -11 -0.93 1.30 40 0 -11 -2.74 4.42 40 0 -11 -0.97 3.60 40 0 -11 0.73 1.26 40 0 -11 -0.76 1.26 40 0 -10 39.78 2.33 40 0 -10 36.44 2.35 40 0 -10 30.42 4.31 40 0 -10 38.36 5.15 40 0 -10 38.46 2.47 40 0 -10 39.77 2.45 40 0 -9 0.35 1.48 40 0 -9 -0.04 1.20 40 0 -9 0.07 1.30 40 0 -9 0.57 1.37 40 0 -9 0.31 1.37 40 0 -8 344.22 13.39 40 0 -8 348.37 13.43 40 0 -8 325.27 13.39 40 0 -8 341.52 13.41 40 0 -8 338.02 13.22 40 0 -8 301.20 13.72 40 0 -8 354.89 13.91 40 0 -8 337.22 13.41 40 0 -8 339.83 13.14 40 0 -7 0.25 1.30 40 0 -7 0.11 1.51 40 0 -7 -0.20 1.06 40 0 -7 1.11 1.16 40 0 -7 0.76 1.34 40 0 -7 -0.26 1.31 40 0 -7 -0.55 1.34 40 0 -7 -3.40 3.15 40 0 -6 128.67 5.60 40 0 -6 125.42 5.70 40 0 -6 122.53 5.57 40 0 -6 128.01 5.28 40 0 -6 131.46 5.36 40 0 -6 138.99 5.66 40 0 -6 125.16 5.61 40 0 -6 110.56 5.81 40 0 -5 -0.50 0.84 40 0 -5 -0.50 1.20 40 0 -5 0.09 1.20 40 0 -5 -1.23 1.23 40 0 -5 1.16 1.18 -40 0 5 -0.59 1.14 -40 0 4 8.64 1.39 40 0 -4 12.67 1.39 40 0 -4 11.03 1.38 40 0 -4 12.19 1.44 40 0 -4 14.01 1.42 -40 0 3 -0.53 1.03 40 0 -3 0.37 0.92 40 0 -3 0.05 1.39 40 0 -3 0.63 0.92 40 0 -3 1.46 1.04 40 0 -3 -0.43 0.96 40 0 -2 236.80 8.54 40 0 -2 187.82 8.04 -40 0 2 213.89 8.39 -40 0 2 220.28 8.06 40 0 -2 196.77 8.06 40 0 -2 208.28 8.19 40 0 -2 209.11 8.17 40 0 -1 0.53 0.93 40 0 -1 -0.41 1.13 -40 0 1 0.44 0.64 -40 0 1 0.18 0.84 -40 0 0 219.69 8.64 -40 0 0 222.44 8.88 -40 0 0 219.32 8.68 40 0 0 233.76 8.87 40 0 0 251.50 8.97 40 0 1 0.58 0.56 -40 0 -1 0.43 0.71 40 0 1 0.89 0.73 -40 0 -1 0.54 0.57 -40 0 -2 1.42 0.50 40 0 2 1.54 0.49 40 -2 -13 16.71 1.22 40 -2 -13 31.92 2.52 40 2 -12 3.49 0.60 40 -2 -12 4.49 0.85 -40 -2 12 3.41 0.62 -40 -2 11 2.96 0.59 40 -2 -11 1.71 2.54 -40 -2 11 3.96 0.71 40 -2 -11 4.57 0.93 40 -2 -11 4.85 0.94 40 -2 -11 4.35 0.91 40 -2 -11 4.79 0.98 -40 -2 10 38.57 1.88 40 -2 -10 46.69 2.26 -40 -2 10 38.66 1.95 40 -2 -10 47.19 2.21 -40 -2 9 0.91 0.64 40 -2 -9 0.67 0.86 -40 -2 9 0.34 0.64 40 -2 -9 -0.19 1.25 40 -2 -8 136.17 5.19 -40 -2 8 125.71 5.02 40 -2 -8 137.40 5.37 40 -2 -8 131.38 5.36 40 -2 -8 129.18 5.40 40 -2 -8 133.79 5.36 40 -2 -7 1.10 1.19 40 -2 -7 0.24 0.74 -40 -2 7 0.25 0.67 40 -2 -7 0.21 0.97 40 -2 -7 0.89 1.01 -40 -2 7 0.52 0.59 40 -2 -7 -0.28 1.01 40 -2 -6 28.34 1.74 40 -2 -6 26.96 1.83 40 -2 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1.32 41 1 -7 10.17 1.23 -41 -1 7 5.55 0.81 -41 -1 7 4.88 1.05 -41 1 7 5.76 1.01 41 1 -7 10.50 1.23 41 -1 -7 5.61 0.98 41 1 -7 7.56 0.91 41 -1 -7 6.28 1.26 41 -1 -7 12.48 1.42 41 -1 -6 8.13 1.25 41 -1 -6 7.31 1.20 41 1 -6 7.83 1.13 -41 -1 6 8.31 0.88 -41 -1 6 4.54 1.05 -41 1 6 6.19 0.98 41 -1 -6 9.03 1.27 41 1 -6 8.58 1.13 41 -1 -6 7.33 0.88 41 1 -6 5.62 0.76 41 -1 -6 7.40 1.17 41 -1 -6 9.18 1.30 41 -1 -6 7.25 1.49 -41 -1 5 189.36 7.46 41 1 -5 203.14 7.74 41 1 -5 195.01 7.62 41 -1 -5 201.04 7.72 41 -1 -5 201.04 7.86 41 -1 -5 205.81 7.76 41 -1 -5 199.03 7.71 41 1 -5 193.53 7.61 41 -1 -5 195.90 7.72 41 1 -5 200.51 7.68 41 -1 -5 201.98 7.75 41 1 -5 201.25 7.70 -41 -1 5 174.44 7.67 -41 1 4 10.10 1.03 -41 -1 4 13.14 1.21 41 -1 -4 14.95 1.32 41 1 -4 16.29 1.40 41 1 -4 15.69 1.09 41 -1 -4 15.73 1.22 41 -1 -4 13.87 1.48 41 -1 -4 16.01 1.20 41 1 -4 15.06 1.08 41 -1 -4 16.02 1.26 41 1 -4 14.94 1.19 41 -1 -4 12.58 1.19 41 1 -4 14.06 1.14 -41 -1 4 14.02 1.06 -41 1 3 82.25 3.62 41 -1 -3 91.68 3.73 41 1 -3 91.77 3.69 41 -1 -3 91.19 3.72 41 -1 -3 80.91 3.43 41 1 -3 75.51 3.39 41 -1 -3 80.24 3.44 41 1 -3 82.35 3.44 -41 1 3 64.64 3.35 -41 -1 3 87.48 3.61 -41 -1 3 94.65 3.44 41 -1 -2 2.04 0.82 41 -1 -2 3.03 0.89 41 -1 -2 2.40 0.82 -41 1 2 2.32 0.83 -41 -1 2 2.21 0.71 -41 1 2 1.60 0.77 -41 -1 2 2.18 0.64 -41 1 1 29.89 1.45 41 -1 -1 29.02 1.47 -41 -1 1 24.14 1.39 -41 1 1 24.85 1.42 -41 -1 1 28.25 1.31 41 1 0 0.15 0.49 -41 -1 0 0.41 0.36 41 -1 0 0.06 0.44 42 0 -14 236.02 9.08 42 0 -13 -0.50 0.78 42 0 -13 0.07 0.84 42 0 -13 1.40 1.71 42 0 -12 110.70 4.82 42 0 -12 101.87 5.35 42 0 -12 115.43 4.85 42 0 -12 126.33 4.79 42 0 -12 129.09 4.86 42 0 -12 97.65 5.05 42 0 -11 -0.23 0.93 42 0 -11 0.48 0.99 42 0 -11 0.29 0.91 42 0 -11 0.80 1.02 42 0 -11 0.27 0.89 42 0 -11 -0.76 0.94 42 0 -11 -0.86 2.22 42 0 -10 -0.11 0.97 42 0 -10 1.04 0.93 42 0 -10 0.46 0.99 42 0 -10 1.06 0.99 42 0 -10 -1.41 1.96 42 0 -9 -0.26 1.04 42 0 -9 -0.91 0.89 42 0 -9 -0.51 0.94 42 0 -9 -0.19 1.03 42 0 -9 -3.47 1.89 42 0 -8 101.12 4.27 42 0 -8 106.18 4.29 42 0 -8 110.45 4.30 42 0 -8 104.65 4.26 42 0 -8 100.91 4.24 42 0 -8 90.34 3.94 42 0 -8 88.46 3.98 42 0 -7 -0.37 0.99 42 0 -7 0.21 1.00 42 0 -7 -1.51 1.03 42 0 -7 -0.96 1.00 42 0 -7 -0.26 1.17 -42 0 7 -0.29 0.92 42 0 -7 -0.16 0.69 42 0 -6 231.15 8.96 42 0 -6 226.97 8.86 42 0 -6 234.31 8.87 42 0 -6 232.74 8.88 42 0 -6 229.99 8.90 42 0 -5 -0.14 0.78 42 0 -5 0.27 0.84 42 0 -5 0.55 0.86 -42 0 5 -1.00 0.84 42 0 -5 0.08 0.78 42 0 -4 18.96 1.15 42 0 -4 21.24 1.29 -42 0 4 22.46 1.38 42 0 -4 22.33 1.29 42 0 -3 0.38 0.94 42 0 -3 -0.29 0.76 -42 0 3 0.13 0.66 42 0 -2 -0.34 0.79 42 0 -2 -0.02 0.64 -42 0 2 0.60 0.57 -42 0 1 0.22 0.47 -42 0 1 0.33 0.39 42 0 -1 0.10 0.53 43 -1 -11 52.78 2.20 43 1 -11 47.06 2.08 43 -1 -11 50.99 2.19 43 -1 -11 45.38 2.13 43 1 -11 47.25 2.10 43 1 -11 50.02 2.08 43 -1 -11 51.53 2.12 43 1 -10 9.62 0.87 43 -1 -10 8.92 0.92 43 1 -10 10.35 0.84 43 1 -10 10.35 0.89 43 1 -10 11.35 0.87 43 -1 -10 9.86 0.77 43 -1 -9 114.49 4.33 43 1 -9 121.12 4.30 43 1 -9 116.30 4.29 43 -1 -9 117.21 4.34 43 -1 -9 105.37 4.31 43 -1 -8 0.94 0.69 43 1 -8 0.92 0.63 43 -1 -8 1.31 0.70 43 1 -8 0.97 0.65 43 -1 -8 1.77 0.73 43 1 -8 1.71 0.66 -43 -1 8 0.42 0.50 43 -1 -8 0.37 0.72 43 1 -8 0.49 0.67 43 -1 -7 102.05 3.83 43 1 -7 99.94 3.79 43 -1 -7 97.14 3.83 43 1 -7 99.65 3.81 43 -1 -7 91.62 3.77 43 1 -7 94.15 3.73 43 1 -7 88.47 3.72 43 -1 -7 93.08 3.79 43 1 -6 0.41 0.52 -43 1 6 0.38 0.52 43 -1 -6 1.61 0.77 -43 -1 6 0.93 0.49 43 -1 -6 0.88 0.56 43 1 -6 1.46 0.54 43 -1 -5 8.86 0.71 43 -1 -5 11.36 0.87 44 0 -10 61.84 2.60 44 0 -10 65.75 2.62 44 0 -10 63.59 2.62 44 0 -10 67.13 2.61 44 0 -9 0.04 0.53 44 0 -9 1.09 0.54 -44 0 9 -0.06 0.46 44 0 -8 9.49 0.75 44 0 -8 9.92 0.79 44 0 -8 9.62 0.77 44 0 -8 10.61 0.77 44 0 -7 0.05 0.48 -44 0 7 -0.27 0.43 44 0 -7 -0.08 0.46 0 0 0 0.00 0.00 TITL 24VKh_R115_gaus in C2/c REM C2/c (#15 with fixed user cell!) CELL 1.54184 34.632850 4.840610 19.136518 90.0000 109.8598 90.0000 ZERR 8.00 0.000494 0.000055 0.000273 0.0000 0.0016 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O Cl UNIT 120.00 120.00 16.00 16.00 16.00 REM CrysAlisPro recorded range (K): Min=99.9; max=100.1; aver:100.0 TEMP -173 SIZE 0.03 0.05 0.20 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 9023 _shelx_res_file ; TITL (1) in C2/c CELL 1.54184 34.6329 4.84061 19.1365 90.0000 109.8598 90.0000 ZERR 8.00 0.0005 0.00006 0.0003 0.0000 0.0016 0.0000 LATT 7 SYMM -X, +Y, 0.5-Z SFAC C H Br N O UNIT 128 120 8 16 16 TEMP -173.0 SIZE 0.03 0.05 0.20 L.S. 12 BOND $H ACTA CONF HTAB N2 O1 WGHT 0.067200 8.425700 FVAR 0.20756 BR1 3 0.573580 0.730448 0.433853 11.00000 0.01941 0.04237 = 0.02934 0.00388 0.00364 -0.00077 O1 5 0.322489 0.699512 0.204834 11.00000 0.01831 0.02947 = 0.03657 0.00042 0.00689 -0.00172 O2 5 0.380210 0.914891 0.205830 11.00000 0.02023 0.02626 = 0.02537 0.00268 0.00868 -0.00086 N1 4 0.372975 0.371527 0.327240 11.00000 0.02295 0.02590 = 0.02564 -0.00491 0.01070 -0.00457 N2 4 0.333805 0.308666 0.308211 11.00000 0.02217 0.02912 = 0.02337 0.00059 0.00738 -0.00263 H2 2 0.315070 0.417275 0.269584 11.00000 0.03546 C1 1 0.386457 0.564790 0.293979 11.00000 0.02262 0.02082 = 0.02337 -0.00234 0.00970 -0.00120 C2 1 0.359536 0.729680 0.231313 11.00000 0.02198 0.02208 = 0.02734 -0.00314 0.01183 -0.00189 C3 1 0.355712 1.077829 0.143553 11.00000 0.02896 0.03067 = 0.02672 0.00439 0.00921 0.00378 AFIX 137 H3A 2 0.342370 0.956096 0.101311 11.00000 -1.50000 H3B 2 0.373358 1.209904 0.129821 11.00000 -1.50000 H3C 2 0.334742 1.178331 0.157160 11.00000 -1.50000 AFIX 0 C4 1 0.431620 0.609416 0.325211 11.00000 0.02099 0.02036 = 0.02270 0.00037 0.00682 0.00049 PART 1 C5 1 0.450244 0.622982 0.401731 10.50000 0.01957 0.02541 = 0.02114 0.00013 0.00771 -0.00169 AFIX 43 H5 2 0.433795 0.610460 0.432490 10.50000 -1.20000 AFIX 0 C6 1 0.492490 0.654528 0.434382 10.50000 0.02298 0.02646 = 0.02222 0.00206 0.00383 -0.00098 AFIX 43 H6 2 0.504984 0.659624 0.486903 10.50000 -1.20000 AFIX 0 PART 2 C5A 1 0.458683 0.382446 0.337048 10.50000 0.02688 0.02082 = 0.03157 0.00018 0.01111 -0.00188 AFIX 43 H5A 2 0.447953 0.202116 0.323366 10.50000 -1.20000 AFIX 0 C6A 1 0.501122 0.420232 0.368700 10.50000 0.02768 0.02561 = 0.03083 0.00616 0.01459 0.00330 AFIX 43 H6A 2 0.519306 0.267636 0.375809 10.50000 -1.20000 AFIX 0 PART 0 C7 1 0.515880 0.678253 0.389070 11.00000 0.01875 0.02642 = 0.02297 0.00293 0.00563 -0.00065 PART 1 C8 1 0.498215 0.667500 0.311585 10.50000 0.01853 0.02872 = 0.02291 0.00179 0.00716 0.00247 AFIX 43 H8 2 0.514816 0.681226 0.281122 10.50000 -1.20000 AFIX 0 C9 1 0.455999 0.636413 0.280130 10.50000 0.02134 0.02613 = 0.01915 -0.00010 0.00825 0.00148 AFIX 43 H9 2 0.443484 0.633374 0.227602 10.50000 -1.20000 AFIX 0 PART 2 C8A 1 0.490307 0.909279 0.379165 10.50000 0.02881 0.02316 = 0.03742 -0.00203 0.00475 0.00082 AFIX 43 H8A 2 0.501381 1.088260 0.393680 10.50000 -1.20000 AFIX 0 C9A 1 0.448173 0.868924 0.347417 10.50000 0.02731 0.01792 = 0.03711 -0.00286 0.00374 0.00303 AFIX 43 H9A 2 0.430293 1.023015 0.340784 10.50000 -1.20000 AFIX 0 PART 0 C10 1 0.321366 0.105200 0.348736 11.00000 0.02890 0.02492 = 0.02166 -0.00461 0.01149 -0.00335 C11 1 0.279949 0.048376 0.330526 11.00000 0.02750 0.03059 = 0.02178 0.00086 0.00708 -0.00130 AFIX 43 H11 2 0.260324 0.145926 0.291262 11.00000 -1.20000 AFIX 0 C12 1 0.267236 -0.151302 0.369790 11.00000 0.02003 0.03035 = 0.02426 -0.00159 0.00680 -0.00300 AFIX 43 H12 2 0.238733 -0.189646 0.356344 11.00000 -1.20000 AFIX 0 C13 1 0.294693 -0.297702 0.428193 11.00000 0.02707 0.01978 = 0.02335 -0.00129 0.01168 -0.00072 C14 1 0.336472 -0.238134 0.445648 11.00000 0.02389 0.02795 = 0.02687 -0.00280 0.00707 0.00500 AFIX 43 H14 2 0.356097 -0.335236 0.485013 11.00000 -1.20000 AFIX 0 C15 1 0.349876 -0.038459 0.406256 11.00000 0.02023 0.02941 = 0.03125 -0.00875 0.01138 -0.00364 AFIX 43 H15 2 0.378358 -0.001156 0.418766 11.00000 -1.20000 AFIX 0 C16 1 0.280487 -0.509821 0.471784 11.00000 0.04008 0.02372 = 0.03572 0.00216 0.02216 -0.00126 AFIX 137 H16A 2 0.284156 -0.437257 0.521439 11.00000 -1.50000 H16B 2 0.296670 -0.679109 0.476244 11.00000 -1.50000 H16C 2 0.251397 -0.551039 0.446018 11.00000 -1.50000 AFIX 0 HKLF 4 REM (1) in C2/c REM R1 = 0.0427 for 3031 Fo > 4sig(Fo) and 0.0453 for all 3282 data REM 232 parameters refined using 0 restraints END WGHT 0.0672 8.4257 REM Highest difference peak 1.169, deepest hole -1.198, 1-sigma level 0.096 Q1 1 0.5558 0.6482 0.4425 11.00000 0.05 1.17 Q2 1 0.3698 0.2236 0.3566 11.00000 0.05 0.93 Q3 1 0.3643 -0.1375 0.4475 11.00000 0.05 0.52 Q4 1 0.3515 0.4067 0.2907 11.00000 0.05 0.48 Q5 1 0.3018 0.0318 0.3424 11.00000 0.05 0.44 Q6 1 0.5668 0.9872 0.4288 11.00000 0.05 0.38 Q7 1 0.4096 0.5944 0.3096 11.00000 0.05 0.35 Q8 1 0.3141 0.7384 0.1647 11.00000 0.05 0.35 Q9 1 0.5832 0.9466 0.3995 11.00000 0.05 0.35 Q10 1 0.3411 0.0423 0.3705 11.00000 0.05 0.34 Q11 1 0.5045 0.5871 0.4099 11.00000 0.05 0.34 Q12 1 0.2778 -0.0924 0.3486 11.00000 0.05 0.33 Q13 1 0.3314 -0.3578 0.4703 11.00000 0.05 0.33 Q14 1 0.5066 0.6604 0.3503 11.00000 0.05 0.31 Q15 1 0.5928 0.8500 0.4006 11.00000 0.05 0.30 Q16 1 0.5013 0.7304 0.3976 11.00000 0.05 0.30 Q17 1 0.3765 0.6265 0.2654 11.00000 0.05 0.29 Q18 1 0.3687 1.0918 0.1128 11.00000 0.05 0.29 Q19 1 0.5444 0.2986 0.4026 11.00000 0.05 0.28 Q20 1 0.2919 -0.4073 0.4468 11.00000 0.05 0.27 ; _shelx_res_checksum 37133 _shelxl_version_number .2013 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 Br Br1 0.57358(2) 0.73045(7) 0.43385(2) 0.03156(14) Uani d 1 . . O O1 0.32249(6) 0.6995(4) 0.20483(12) 0.0287(4) Uani d 1 . . O O2 0.38021(6) 0.9149(4) 0.20583(10) 0.0237(4) Uani d 1 . . N N1 0.37298(7) 0.3715(5) 0.32724(12) 0.0242(4) Uani d 1 . . N N2 0.33381(7) 0.3087(5) 0.30821(13) 0.0250(5) Uani d 1 . . H H2 0.3151(12) 0.417(8) 0.270(2) 0.035(10) Uiso d 1 . . C C1 0.38646(8) 0.5648(5) 0.29398(14) 0.0218(5) Uani d 1 . . C C2 0.35954(9) 0.7297(5) 0.23131(16) 0.0229(5) Uani d 1 . . C C3 0.35571(9) 1.0778(6) 0.14355(15) 0.0288(6) Uani d 1 . . H H3A 0.3424 0.9561 0.1013 0.043 Uiso calc 1 . . H H3B 0.3734 1.2099 0.1298 0.043 Uiso calc 1 . . H H3C 0.3347 1.1783 0.1572 0.043 Uiso calc 1 . . C C4 0.43162(8) 0.6094(5) 0.32521(14) 0.0215(5) Uani d 1 . . C C5 0.45024(15) 0.6230(11) 0.4017(3) 0.0218(9) Uani d 0.5 A 1 H H5 0.4338 0.6105 0.4325 0.026 Uiso calc 0.5 A 1 C C6 0.49249(16) 0.6545(11) 0.4344(3) 0.0249(10) Uani d 0.5 A 1 H H6 0.5050 0.6596 0.4869 0.030 Uiso calc 0.5 A 1 C C5A 0.45868(17) 0.3824(11) 0.3370(3) 0.0261(10) Uani d 0.5 A 2 H H5A 0.4480 0.2021 0.3234 0.031 Uiso calc 0.5 A 2 C C6A 0.50112(17) 0.4202(12) 0.3687(3) 0.0268(10) Uani d 0.5 A 2 H H6A 0.5193 0.2676 0.3758 0.032 Uiso calc 0.5 A 2 C C7 0.51588(8) 0.6783(6) 0.38907(14) 0.0231(5) Uani d 1 . . C C8 0.49822(16) 0.6675(12) 0.3116(3) 0.0234(10) Uani d 0.5 A 1 H H8 0.5148 0.6812 0.2811 0.028 Uiso calc 0.5 A 1 C C9 0.45600(16) 0.6364(11) 0.2801(3) 0.0219(9) Uani d 0.5 A 1 H H9 0.4435 0.6334 0.2276 0.026 Uiso calc 0.5 A 1 C C8A 0.49031(19) 0.9093(12) 0.3792(3) 0.0315(12) Uani d 0.5 A 2 H H8A 0.5014 1.0883 0.3937 0.038 Uiso calc 0.5 A 2 C C9A 0.44817(18) 0.8689(11) 0.3474(3) 0.0293(11) Uani d 0.5 A 2 H H9A 0.4303 1.0230 0.3408 0.035 Uiso calc 0.5 A 2 C C10 0.32137(8) 0.1052(5) 0.34874(14) 0.0244(5) Uani d 1 . . C C11 0.27995(9) 0.0484(6) 0.33053(14) 0.0270(5) Uani d 1 . . H H11 0.2603 0.1459 0.2913 0.032 Uiso calc 1 . . C C12 0.26724(8) -0.1513(6) 0.36979(15) 0.0251(5) Uani d 1 . . H H12 0.2387 -0.1896 0.3563 0.030 Uiso calc 1 . . C C13 0.29469(9) -0.2977(5) 0.42819(15) 0.0226(5) Uani d 1 . . C C14 0.33647(9) -0.2381(5) 0.44565(16) 0.0266(6) Uani d 1 . . H H14 0.3561 -0.3352 0.4850 0.032 Uiso calc 1 . . C C15 0.34988(8) -0.0385(6) 0.40626(15) 0.0263(5) Uani d 1 . . H H15 0.3784 -0.0012 0.4188 0.032 Uiso calc 1 . . C C16 0.28049(10) -0.5098(6) 0.47178(16) 0.0308(6) Uani d 1 . . H H16A 0.2842 -0.4373 0.5214 0.046 Uiso calc 1 . . H H16B 0.2967 -0.6791 0.4762 0.046 Uiso calc 1 . . H H16C 0.2514 -0.5510 0.4460 0.046 Uiso calc 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 Br1 0.01941(19) 0.0424(2) 0.02934(19) -0.00077(10) 0.00364(13) 0.00388(11) O1 0.0183(9) 0.0295(9) 0.0366(10) -0.0017(7) 0.0069(8) 0.0004(8) O2 0.0202(8) 0.0263(9) 0.0254(8) -0.0009(7) 0.0087(7) 0.0027(7) N1 0.0229(10) 0.0259(11) 0.0256(10) -0.0046(9) 0.0107(8) -0.0049(8) N2 0.0222(11) 0.0291(11) 0.0234(10) -0.0026(9) 0.0074(9) 0.0006(9) C1 0.0226(12) 0.0208(11) 0.0234(11) -0.0012(9) 0.0097(9) -0.0023(9) C2 0.0220(13) 0.0221(12) 0.0273(12) -0.0019(9) 0.0118(11) -0.0031(9) C3 0.0290(13) 0.0307(13) 0.0267(12) 0.0038(11) 0.0092(11) 0.0044(11) C4 0.0210(12) 0.0204(11) 0.0227(11) 0.0005(9) 0.0068(9) 0.0004(9) C5 0.020(2) 0.025(2) 0.021(2) -0.0017(19) 0.0077(18) 0.0001(18) C6 0.023(2) 0.026(2) 0.022(2) -0.001(2) 0.0038(19) 0.0021(19) C5A 0.027(3) 0.021(2) 0.032(3) -0.002(2) 0.011(2) 0.000(2) C6A 0.028(3) 0.026(2) 0.031(3) 0.003(2) 0.015(2) 0.006(2) C7 0.0188(11) 0.0264(12) 0.0230(12) -0.0007(10) 0.0056(9) 0.0029(10) C8 0.019(2) 0.029(2) 0.023(2) 0.002(2) 0.0072(19) 0.002(2) C9 0.021(2) 0.026(2) 0.019(2) 0.0015(19) 0.0082(18) -0.0001(18) C8A 0.029(3) 0.023(2) 0.037(3) 0.001(2) 0.005(2) -0.002(2) C9A 0.027(3) 0.018(2) 0.037(3) 0.003(2) 0.004(2) -0.003(2) C10 0.0289(13) 0.0249(12) 0.0217(11) -0.0033(10) 0.0115(10) -0.0046(9) C11 0.0275(13) 0.0306(13) 0.0218(11) -0.0013(11) 0.0071(10) 0.0009(10) C12 0.0200(12) 0.0304(13) 0.0243(11) -0.0030(10) 0.0068(10) -0.0016(10) C13 0.0271(13) 0.0198(11) 0.0234(12) -0.0007(10) 0.0117(10) -0.0013(9) C14 0.0239(14) 0.0279(13) 0.0269(13) 0.0050(10) 0.0071(11) -0.0028(10) C15 0.0202(12) 0.0294(13) 0.0313(13) -0.0036(10) 0.0114(10) -0.0088(10) C16 0.0401(16) 0.0237(12) 0.0357(14) -0.0013(11) 0.0222(13) 0.0022(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -2 0 1 0.0217 2 1 2 0.0730 1 0 0 0.0145 -1 0 0 0.0230 -2 0 -1 0.0209 -1 0 -2 0.0222 1 0 2 0.0120 -1 0 2 0.0122 1 -2 2 0.0912 2 -1 -1 0.0991 1 1 -1 0.0994 2 0 -1 0.0243 -2 -1 -1 0.0897 2 1 1 0.0828 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 C2 O2 C3 . . 115.5(2) ? C1 N1 N2 . . 122.5(2) ? N1 N2 C10 . . 119.3(2) ? N1 N2 H2 . . 117(2) ? C10 N2 H2 . . 124(2) ? N1 C1 C2 . . 123.5(2) ? N1 C1 C4 . . 114.2(2) ? C2 C1 C4 . . 122.3(2) ? O1 C2 O2 . . 123.2(3) ? O1 C2 C1 . . 123.9(2) ? O2 C2 C1 . . 112.9(2) ? O2 C3 H3A . . 109.5 ? O2 C3 H3B . . 109.5 ? H3A C3 H3B . . 109.5 ? O2 C3 H3C . . 109.5 ? H3A C3 H3C . . 109.5 ? H3B C3 H3C . . 109.5 ? C5 C4 C9 . . 118.9(3) ? C9A C4 C5A . . 118.2(4) ? C9A C4 C1 . . 121.6(3) ? C5 C4 C1 . . 118.6(3) ? C9 C4 C1 . . 122.4(3) ? C5A C4 C1 . . 120.1(3) ? C4 C5 C6 . . 121.4(4) ? C4 C5 H5 . . 119.3 ? C6 C5 H5 . . 119.3 ? C7 C6 C5 . . 118.7(4) ? C7 C6 H6 . . 120.7 ? C5 C6 H6 . . 120.7 ? C6A C5A C4 . . 120.7(5) ? C6A C5A H5A . . 119.6 ? C4 C5A H5A . . 119.6 ? C7 C6A C5A . . 118.9(5) ? C7 C6A H6A . . 120.6 ? C5A C6A H6A . . 120.6 ? C6A C7 C8A . . 122.6(4) ? C6 C7 C8 . . 121.7(4) ? C6A C7 Br1 . . 119.1(3) ? C6 C7 Br1 . . 118.6(3) ? C8A C7 Br1 . . 118.3(3) ? C8 C7 Br1 . . 119.7(3) ? C9 C8 C7 . . 118.7(4) ? C9 C8 H8 . . 120.6 ? C7 C8 H8 . . 120.6 ? C8 C9 C4 . . 120.6(4) ? C8 C9 H9 . . 119.7 ? C4 C9 H9 . . 119.7 ? C9A C8A C7 . . 118.0(5) ? C9A C8A H8A . . 121.0 ? C7 C8A H8A . . 121.0 ? C4 C9A C8A . . 121.6(5) ? C4 C9A H9A . . 119.2 ? C8A C9A H9A . . 119.2 ? C11 C10 C15 . . 119.8(2) ? C11 C10 N2 . . 119.0(2) ? C15 C10 N2 . . 121.2(2) ? C10 C11 C12 . . 119.7(3) ? C10 C11 H11 . . 120.1 ? C12 C11 H11 . . 120.1 ? C11 C12 C13 . . 122.4(2) ? C11 C12 H12 . . 118.8 ? C13 C12 H12 . . 118.8 ? C12 C13 C14 . . 117.1(2) ? C12 C13 C16 . . 122.0(3) ? C14 C13 C16 . . 120.9(3) ? C15 C14 C13 . . 121.3(3) ? C15 C14 H14 . . 119.4 ? C13 C14 H14 . . 119.4 ? C10 C15 C14 . . 119.7(2) ? C10 C15 H15 . . 120.1 ? C14 C15 H15 . . 120.1 ? C13 C16 H16A . . 109.5 ? C13 C16 H16B . . 109.5 ? H16A C16 H16B . . 109.5 ? C13 C16 H16C . . 109.5 ? H16A C16 H16C . . 109.5 ? H16B C16 H16C . . 109.5 ? 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 Br1 C7 . 1.905(3) ? O1 C2 . 1.218(4) ? O2 C2 . 1.338(3) ? O2 C3 . 1.441(3) ? N1 C1 . 1.304(3) ? N1 N2 . 1.315(3) ? N2 C10 . 1.409(4) ? N2 H2 . 0.96(4) ? C1 C2 . 1.478(4) ? C1 C4 . 1.488(4) ? C3 H3A . 0.9800 ? C3 H3B . 0.9800 ? C3 H3C . 0.9800 ? C4 C9A . 1.386(6) ? C4 C5 . 1.387(5) ? C4 C9 . 1.403(5) ? C4 C5A . 1.412(6) ? C5 C6 . 1.390(7) ? C5 H5 . 0.9500 ? C6 C7 . 1.378(6) ? C6 H6 . 0.9500 ? C5A C6A . 1.398(8) ? C5A H5A . 0.9500 ? C6A C7 . 1.356(6) ? C6A H6A . 0.9500 ? C7 C8A . 1.399(6) ? C7 C8 . 1.400(6) ? C8 C9 . 1.387(7) ? C8 H8 . 0.9500 ? C9 H9 . 0.9500 ? C8A C9A . 1.391(8) ? C8A H8A . 0.9500 ? C9A H9A . 0.9500 ? C10 C11 . 1.384(4) ? C10 C15 . 1.390(4) ? C11 C12 . 1.385(4) ? C11 H11 . 0.9500 ? C12 C13 . 1.390(4) ? C12 H12 . 0.9500 ? C13 C14 . 1.400(4) ? C13 C16 . 1.507(4) ? C14 C15 . 1.398(4) ? C14 H14 . 0.9500 ? C15 H15 . 0.9500 ? C16 H16A . 0.9800 ? C16 H16B . 0.9800 ? C16 H16C . 0.9800 ? 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 N2 H2 O1 . 0.95(4) 1.93(4) 2.668(3) 133(4) yes C9 H9 O2 . 0.95 2.49 2.862(6) 103 yes C9A H9A N1 1_565 0.95 2.55 3.488(6) 169 yes C5A H5A Cg2 1_545 0.95 2.85 3.611(6) 138 yes C8 H8 Cg5 2_655 0.95 2.81 3.677(6) 152 yes C8A H8A Cg2 1_565 0.95 2.86 3.607(6) 136 yes C16 H16B Cg7 1_545 0.98 2.74 3.544(3) 139 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 C10 . . . . -177.4(2) ? N2 N1 C1 C2 . . . . -0.9(4) ? N2 N1 C1 C4 . . . . 178.3(2) ? C3 O2 C2 O1 . . . . -0.6(4) ? C3 O2 C2 C1 . . . . 178.6(2) ? N1 C1 C2 O1 . . . . -0.4(4) ? C4 C1 C2 O1 . . . . -179.5(3) ? N1 C1 C2 O2 . . . . -179.7(2) ? C4 C1 C2 O2 . . . . 1.2(3) ? N1 C1 C4 C9A . . . . -126.8(4) ? C2 C1 C4 C9A . . . . 52.4(4) ? N1 C1 C4 C5 . . . . -45.3(4) ? C2 C1 C4 C5 . . . . 133.9(3) ? N1 C1 C4 C9 . . . . 134.2(3) ? C2 C1 C4 C9 . . . . -46.6(4) ? N1 C1 C4 C5A . . . . 49.4(4) ? C2 C1 C4 C5A . . . . -131.4(4) ? C9A C4 C5 C6 . . . . -67.0(5) ? C9 C4 C5 C6 . . . . -1.9(7) ? C5A C4 C5 C6 . . . . 58.9(5) ? C1 C4 C5 C6 . . . . 177.7(4) ? C4 C5 C6 C7 . . . . 1.3(8) ? C9A C4 C5A C6A . . . . -1.5(7) ? C5 C4 C5A C6A . . . . -60.5(5) ? C9 C4 C5A C6A . . . . 65.3(5) ? C1 C4 C5A C6A . . . . -177.8(4) ? C4 C5A C6A C7 . . . . 1.1(7) ? C5A C6A C7 C6 . . . . 60.5(5) ? C5A C6A C7 C8A . . . . -0.5(7) ? C5A C6A C7 C8 . . . . -67.0(5) ? C5A C6A C7 Br1 . . . . 178.9(4) ? C5 C6 C7 C6A . . . . -62.6(5) ? C5 C6 C7 C8A . . . . 66.0(5) ? C5 C6 C7 C8 . . . . -0.9(7) ? C5 C6 C7 Br1 . . . . 178.5(4) ? C6A C7 C8 C9 . . . . 68.3(5) ? C6 C7 C8 C9 . . . . 1.0(7) ? C8A C7 C8 C9 . . . . -60.4(5) ? Br1 C7 C8 C9 . . . . -178.4(4) ? C7 C8 C9 C4 . . . . -1.6(8) ? C9A C4 C9 C8 . . . . 61.1(5) ? C5 C4 C9 C8 . . . . 2.0(7) ? C5A C4 C9 C8 . . . . -63.7(5) ? C1 C4 C9 C8 . . . . -177.6(4) ? C6A C7 C8A C9A . . . . 0.3(8) ? C6 C7 C8A C9A . . . . -66.2(6) ? C8 C7 C8A C9A . . . . 61.5(6) ? Br1 C7 C8A C9A . . . . -179.1(4) ? C5 C4 C9A C8A . . . . 66.2(6) ? C9 C4 C9A C8A . . . . -60.2(6) ? C5A C4 C9A C8A . . . . 1.3(8) ? C1 C4 C9A C8A . . . . 177.6(5) ? C7 C8A C9A C4 . . . . -0.7(9) ? N1 N2 C10 C11 . . . . 177.2(2) ? N1 N2 C10 C15 . . . . -2.8(4) ? C15 C10 C11 C12 . . . . 0.0(4) ? N2 C10 C11 C12 . . . . 179.9(2) ? C10 C11 C12 C13 . . . . 0.7(4) ? C11 C12 C13 C14 . . . . -0.9(4) ? C11 C12 C13 C16 . . . . 178.5(3) ? C12 C13 C14 C15 . . . . 0.4(4) ? C16 C13 C14 C15 . . . . -179.0(2) ? C11 C10 C15 C14 . . . . -0.4(4) ? N2 C10 C15 C14 . . . . 179.6(2) ? C13 C14 C15 C10 . . . . 0.2(4) ?