#------------------------------------------------------------------------------ #$Date: 2024-12-05 01:32:33 +0200 (Thu, 05 Dec 2024) $ #$Revision: 296222 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249666.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7249666 loop_ _publ_author_name 'Zelenov, Victor Petrovich' 'Fedyanin, Ivan V.' 'Samigullina, Aida I.' 'Larin, Alexander' 'Sheremetev, Aleksei B.' _publ_section_title ; R-substituent vs exocyclic oxygen: influence on synthesis and crystal packing of R-[1,2,5]oxadiazolo[3,4-c]cinnoline mono- and dioxides ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE01068J _journal_year 2024 _chemical_formula_moiety 'C8 H3 Br N4 O3' _chemical_formula_sum 'C8 H3 Br N4 O3' _chemical_formula_weight 283.05 _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 dual _audit_creation_method 'Modified SHELXL output' _audit_update_record ; 2024-06-24 deposited with the CCDC. 2024-12-03 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.796(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.6295(2) _cell_length_b 6.38437(16) _cell_length_c 16.6319(4) _cell_measurement_reflns_used 2187 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 79.7830 _cell_measurement_theta_min 5.2990 _cell_volume 915.87(4) _computing_cell_refinement 'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro system (CCD 43.103a 64-bit (release 20-12-2023))' _computing_data_reduction 'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL (Sheldrick, 2015b)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 8.00 117.00 0.50 0.10 -- 41.39 75.00 163.00 218 2 \w -34.00 76.00 0.50 0.05 -- 0.00 75.00 163.00 220 3 \w -34.00 76.00 0.50 0.05 -- 0.00 75.00 163.00 220 4 \w -33.00 75.00 0.50 0.10 -- 41.39 -75.00 36.00 216 5 \w -33.00 75.00 0.50 0.10 -- 41.39 -75.00 36.00 216 6 \w -75.00 34.00 0.50 0.05 -- 0.00 -75.00 36.00 218 7 \w 34.00 99.00 0.50 0.10 -- 41.39-125.00 60.00 130 8 \w 34.00 99.00 0.50 0.10 -- 41.39-125.00 -60.00 130 9 \w 41.00 106.00 0.50 0.15 -- 121.50 -95.00 -60.00 130 10 \w 41.00 106.00 0.50 0.15 -- 121.50 -95.00 -60.00 130 11 \w 41.00 106.00 0.50 0.15 -- 121.50 -95.00 0.00 130 12 \w 56.00 82.00 0.50 0.15 -- 121.50 -95.00 30.00 52 13 \w 45.00 158.00 0.50 0.15 -- 121.50 -82.00 -14.91 226 14 \w 45.00 158.00 0.50 0.15 -- 121.50 -82.00 -14.91 226 15 \w 47.00 98.00 0.50 0.15 -- 121.50 -75.00 36.00 102 16 \w 47.00 105.00 0.50 0.15 -- 121.50 -77.00 120.00 116 17 \w 69.00 110.00 0.50 0.15 -- 121.50 -78.00 163.36 82 18 \w 47.00 105.00 0.50 0.15 -- 121.50 -77.00 90.00 116 19 \w 47.00 105.00 0.50 0.15 -- 121.50 -77.00 60.00 116 20 \w 62.00 87.00 0.50 0.15 -- 121.50 -77.00 -90.00 50 21 \w 53.00 79.00 0.50 0.15 -- 121.50 11.00-173.02 52 22 \w 87.00 178.00 0.50 0.15 -- 121.50 77.00-180.00 182 23 \w 87.00 178.00 0.50 0.15 -- 121.50 77.00-180.00 182 24 \w 92.00 178.00 0.50 0.15 -- 121.50 61.00-120.00 172 25 \w 147.00 177.00 0.50 0.15 -- 121.50 61.00-120.00 60 26 \w 91.00 170.00 0.50 0.15 -- 121.50 77.00 -60.00 158 27 \w 93.00 119.00 0.50 0.15 -- 121.50 61.00 30.00 52 28 \w 92.00 178.00 0.50 0.15 -- 121.50 45.00 60.00 172 29 \w 92.00 178.00 0.50 0.15 -- 121.50 45.00 90.00 172 30 \w 92.00 178.00 0.50 0.15 -- 121.50 45.00 120.00 172 31 \w 88.00 178.00 0.50 0.15 -- 121.50 75.00 163.00 180 32 \w 96.00 134.00 0.50 0.15 -- 121.50 61.00 120.00 76 33 \w 92.00 120.00 0.50 0.15 -- 121.50 45.00 120.00 56 34 \w 63.00 146.00 0.50 0.15 -- 121.50 178.00 -60.00 166 35 \w 63.00 146.00 0.50 0.15 -- 121.50 178.00 30.00 166 36 \w 63.00 146.00 0.50 0.15 -- 121.50 178.00 30.00 166 37 \w -1.00 29.00 0.50 0.10 -- 41.39 96.00 -82.03 60 38 \w -86.00 -13.00 0.50 0.10 -- -41.39 125.00 -90.00 146 39 \w -51.00 -21.00 0.50 0.15 -- -100.00 45.00-120.00 60 40 \w -51.00 -21.00 0.50 0.15 -- -100.00 45.00 -60.00 60 41 \w -51.00 -21.00 0.50 0.15 -- -100.00 45.00 30.00 60 42 \w -98.00 -24.00 0.50 0.15 -- -100.00 75.00 163.00 148 43 \w -175.00 -66.00 0.50 0.15 -- -100.00 -75.00 36.00 218 44 \w -175.00 -66.00 0.50 0.15 -- -100.00 -75.00 36.00 218 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0238 _diffrn_reflns_av_unetI/netI 0.0166 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 12248 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 80.299 _diffrn_reflns_theta_min 5.322 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 6.169 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.472 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.053 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 552 _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.070 _refine_diff_density_max 0.426 _refine_diff_density_min -0.762 _refine_diff_density_rms 0.083 _refine_ls_extinction_coef 0.00130(18) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 146 _refine_ls_number_reflns 1994 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.112 _refine_ls_R_factor_all 0.0259 _refine_ls_R_factor_gt 0.0254 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+1.0468P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0697 _refine_ls_wR_factor_ref 0.0701 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1947 _reflns_number_total 1994 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce01068j2.cif _cod_data_source_block 1m_z476101 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7249666 _publ_contact_name 'Aida I. Samigullina' _publ_contact_email s_aida_88@mail.ru _shelx_shelxl_version_number 2018/3 _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 0.357 _shelx_estimated_absorpt_t_max 0.672 _shelx_res_file ; TITL z476101_g_a.res in P2(1)/n 1m_z476101.res created by SHELXL-2018/3 at 16:44:47 on 22-May-2024 CELL 1.54184 8.6295 6.38437 16.6319 90 91.796 90 ZERR 4 0.0002 0.00016 0.0004 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Br N O UNIT 32 12 4 16 12 L.S. 11 0 0 PLAN 20 SIZE 0.07 0.11 0.21 TEMP -173 CONF BOND $H LIST 4 MORE -1 FMAP 2 53 ACTA WGHT 0.035300 1.046800 EXTI 0.001303 FVAR 0.47542 BR7 3 0.109696 0.762250 0.436765 11.00000 0.02355 0.02274 = 0.01788 0.00433 -0.00035 0.00334 O1 5 0.581701 -0.075363 0.629442 11.00000 0.02590 0.01876 = 0.01723 -0.00316 0.00209 0.00329 O2 5 0.636817 0.045501 0.758714 11.00000 0.02538 0.02379 = 0.01546 -0.00033 -0.00356 0.00289 O5 5 0.326651 0.805700 0.738217 11.00000 0.02408 0.01903 = 0.02028 -0.00707 0.00469 0.00171 N1 4 0.566639 0.068269 0.677665 11.00000 0.01973 0.01948 = 0.01242 0.00028 0.00036 -0.00011 N3 4 0.602304 0.221322 0.802988 11.00000 0.02500 0.02253 = 0.01757 -0.00149 -0.00185 -0.00068 N4 4 0.465515 0.534064 0.776371 11.00000 0.02126 0.02021 = 0.01513 -0.00196 0.00017 -0.00215 N5 4 0.383122 0.631713 0.721401 11.00000 0.01913 0.01860 = 0.01313 -0.00352 0.00413 -0.00180 C3A 1 0.520764 0.341868 0.753526 11.00000 0.01803 0.02132 = 0.01261 -0.00102 0.00130 -0.00243 C5A 1 0.350067 0.553325 0.639745 11.00000 0.01801 0.01771 = 0.01317 -0.00226 0.00317 -0.00333 C6 1 0.259868 0.676790 0.587968 11.00000 0.01884 0.01798 = 0.01782 -0.00132 0.00445 -0.00032 AFIX 43 H6 2 0.221577 0.809025 0.604425 11.00000 -1.20000 AFIX 0 C7 1 0.227797 0.599662 0.511280 11.00000 0.01963 0.01969 = 0.01382 0.00357 0.00152 0.00004 C8 1 0.280165 0.403647 0.486630 11.00000 0.02129 0.02256 = 0.01310 -0.00107 0.00097 -0.00005 AFIX 43 H8 2 0.253774 0.353481 0.434197 11.00000 -1.20000 AFIX 0 C9 1 0.370289 0.283049 0.538583 11.00000 0.02090 0.01784 = 0.01425 -0.00193 0.00257 0.00093 AFIX 43 H9 2 0.407494 0.150355 0.521989 11.00000 -1.20000 AFIX 0 C9A 1 0.406442 0.358166 0.616086 11.00000 0.01604 0.01778 = 0.01270 -0.00117 0.00267 -0.00121 C9B 1 0.496998 0.252062 0.676854 11.00000 0.01719 0.01746 = 0.01492 -0.00170 0.00243 -0.00121 HKLF 4 REM z476101_g_a.res in P2(1)/n REM wR2 = 0.0701, GooF = S = 1.112, Restrained GooF = 1.112 for all data REM R1 = 0.0254 for 1947 Fo > 4sig(Fo) and 0.0259 for all 1994 data REM 146 parameters refined using 0 restraints END WGHT 0.0352 1.0510 REM Highest difference peak 0.426, deepest hole -0.762, 1-sigma level 0.083 Q1 1 0.0361 0.7386 0.3831 11.00000 0.05 0.43 Q2 1 0.1870 0.8774 0.4374 11.00000 0.05 0.42 Q3 1 0.1792 0.6985 0.4828 11.00000 0.05 0.40 Q4 1 0.5063 0.3046 0.7026 11.00000 0.05 0.38 Q5 1 0.0285 0.6587 0.4419 11.00000 0.05 0.36 Q6 1 0.1825 0.7949 0.4859 11.00000 0.05 0.36 Q7 1 0.4623 0.3004 0.6449 11.00000 0.05 0.36 Q8 1 0.3825 0.3233 0.5782 11.00000 0.05 0.33 Q9 1 0.1113 0.9647 0.4356 11.00000 0.05 0.33 Q10 1 0.2264 0.6374 0.5473 11.00000 0.05 0.33 Q11 1 0.2239 0.4872 0.4916 11.00000 0.05 0.32 Q12 1 0.3062 0.6133 0.6182 11.00000 0.05 0.32 Q13 1 0.0425 0.6285 0.4233 11.00000 0.05 0.31 Q14 1 0.3792 0.5942 0.6763 11.00000 0.05 0.31 Q15 1 0.1241 0.5737 0.4606 11.00000 0.05 0.31 Q16 1 0.3410 0.3649 0.5171 11.00000 0.05 0.31 Q17 1 0.0295 0.8598 0.4455 11.00000 0.05 0.30 Q18 1 0.1946 0.6658 0.4269 11.00000 0.05 0.30 Q19 1 0.5958 0.3050 0.7800 11.00000 0.05 0.30 Q20 1 0.2138 0.7362 0.6028 11.00000 0.05 0.27 ; _shelx_res_checksum 8511 _shelx_hkl_file ; 0 0 1 0.05 0.09 0 0 1 0.64 0.21 0 0 1 0.79 0.22 0 0 2 44.73 2.25 0 0 2 48.33 2.31 0 0 2 49.79 1.71 0 0 2 45.06 1.57 0 0 3 0.36 0.33 0 0 3 0.35 0.23 0 0 4 1146.54 28.47 0 0 4 1128.99 28.39 0 0 4 1121.96 25.97 0 0 4 1124.64 26.26 0 0 -4 1115.56 28.38 0 0 5 0.38 0.33 0 0 5 0.29 0.28 0 0 -5 -0.20 0.51 0 0 -5 0.41 0.47 0 0 5 3.08 0.93 0 0 5 2.45 0.87 0 0 5 0.67 0.38 0 0 -5 0.61 0.56 0 0 5 0.33 0.30 0 0 6 2003.38 46.51 0 0 6 1933.25 49.44 0 0 -6 1974.98 49.51 0 0 -6 2011.27 49.56 0 0 6 1998.31 49.64 0 0 6 1989.30 45.59 0 0 6 2016.95 46.51 0 0 -6 1965.49 49.49 0 0 6 2001.31 46.13 0 0 7 0.60 0.39 0 0 -7 0.30 0.62 0 0 7 0.18 0.38 0 0 7 0.14 0.32 0 0 7 -0.14 0.38 0 0 -7 0.30 0.53 0 0 7 1.52 0.89 0 0 -7 0.58 0.52 0 0 -7 0.30 0.53 0 0 7 0.60 0.62 0 0 8 213.39 7.43 0 0 8 214.89 7.82 0 0 8 210.92 7.78 0 0 -8 213.30 7.92 0 0 9 -0.19 0.48 0 0 9 0.95 0.48 0 0 -9 0.20 0.50 0 0 10 881.89 24.28 0 0 10 884.39 24.30 0 0 -10 886.80 24.49 0 0 -11 0.26 0.54 0 0 11 -0.18 0.60 0 0 11 0.25 0.52 0 0 11 1.48 0.89 0 0 11 0.87 0.81 0 0 -12 37.41 3.65 0 0 12 31.65 2.76 0 0 12 36.51 3.02 0 0 -13 -0.32 0.74 0 0 13 0.21 0.79 0 0 13 0.21 0.54 0 0 -14 239.70 10.94 0 0 15 0.44 0.89 0 0 15 1.08 0.89 0 0 15 1.53 0.74 0 0 15 0.22 0.67 0 0 15 0.78 0.73 0 0 16 1023.11 27.32 0 0 16 1017.86 27.23 0 0 16 1002.80 27.10 0 0 16 1003.74 26.56 0 0 16 1034.00 26.73 0 0 17 0.40 0.76 0 0 17 0.80 0.85 0 0 17 0.78 0.67 0 0 17 0.37 0.70 0 0 17 0.85 0.61 0 0 17 0.17 0.59 0 0 18 110.64 5.26 0 0 18 107.61 5.21 0 0 18 97.22 4.61 0 0 18 104.47 5.05 0 0 18 109.68 4.83 0 0 19 0.14 0.53 0 0 19 0.86 0.63 0 0 19 0.13 0.61 0 0 20 41.40 2.37 0 0 20 45.45 2.54 0 0 20 46.68 2.57 0 0 21 0.23 0.34 0 1 0 0.31 0.17 0 1 1 227.79 5.36 0 1 -1 221.82 5.79 0 -1 1 230.97 5.37 0 1 -1 220.06 5.38 0 -1 -1 226.60 5.73 0 -1 -1 231.89 5.76 0 -1 1 219.86 5.79 0 -1 -1 221.14 5.35 0 -1 1 225.26 5.81 0 1 -1 227.05 5.80 0 1 1 217.09 5.82 0 1 1 223.38 5.85 0 1 1 227.06 5.36 0 1 -1 228.17 5.75 0 -1 -1 226.59 5.74 0 -1 1 225.54 5.36 0 -1 2 1031.19 23.46 0 1 2 1019.85 23.44 0 1 -2 1022.03 24.45 0 1 2 1032.85 24.38 0 -1 -2 1023.40 24.40 0 1 2 1044.52 24.43 0 -1 2 1030.62 24.47 0 -1 2 1009.86 24.45 0 -1 -2 1013.02 24.36 0 1 -2 1003.52 24.43 0 1 2 1047.01 23.67 0 1 2 1037.21 23.92 0 1 2 1027.84 23.45 0 -1 2 1026.13 23.46 0 1 -2 1044.03 24.40 0 -1 -2 1040.98 24.40 0 -1 3 389.43 9.91 0 1 3 396.69 9.91 0 -1 -3 391.55 11.21 0 1 3 379.93 11.10 0 -1 -3 391.73 11.17 0 1 -3 377.16 11.17 0 1 3 378.04 11.12 0 1 -3 396.37 11.26 0 -1 3 382.33 11.21 0 -1 3 376.18 11.16 0 1 3 406.76 9.91 0 1 3 395.08 9.91 0 1 -3 383.57 11.12 0 -1 -3 377.14 11.08 0 -1 3 392.92 9.91 0 -1 4 3356.48 75.91 0 1 4 3349.77 75.90 0 1 4 3404.01 77.98 0 1 -4 3383.85 78.01 0 1 -4 3335.95 78.01 0 -1 4 3288.72 78.03 0 -1 -4 3320.14 77.89 0 -1 -4 3401.20 78.01 0 -1 4 3250.18 77.94 0 1 4 3355.59 77.98 0 1 4 3513.31 75.79 0 1 4 3367.19 75.91 0 1 4 3530.49 75.78 0 -1 -4 3354.70 77.99 0 1 -4 3328.14 77.90 0 -1 4 3325.87 75.90 0 -1 5 13.01 1.26 0 1 5 12.14 1.21 0 1 -5 13.76 1.85 0 1 -5 12.40 1.74 0 1 5 13.82 1.85 0 1 5 9.99 1.59 0 -1 5 10.89 1.69 0 -1 -5 10.59 1.64 0 -1 5 11.40 1.70 0 -1 -5 11.30 1.68 0 1 5 13.14 1.18 0 1 -5 13.77 1.85 0 1 5 14.56 1.32 0 -1 5 12.30 1.23 0 -1 -5 12.37 1.77 0 1 5 11.19 1.09 0 1 5 12.33 1.28 0 1 6 722.54 18.41 0 -1 6 734.72 18.46 0 1 6 716.61 21.15 0 1 6 691.67 20.98 0 1 -6 692.82 20.98 0 -1 -6 701.85 18.44 0 -1 -6 721.29 21.09 0 -1 6 680.27 20.97 0 1 -6 707.18 18.53 0 -1 6 697.38 21.10 0 -1 -6 703.62 20.96 0 1 -6 713.85 21.07 0 1 6 713.88 18.16 0 1 6 715.41 17.89 0 -1 -6 684.20 20.99 0 1 6 730.12 18.43 0 -1 6 719.02 18.41 0 1 -6 709.53 21.13 0 1 6 712.10 18.56 0 1 7 77.98 3.57 0 1 -7 79.33 5.51 0 -1 -7 73.25 5.37 0 1 7 81.90 4.00 0 1 7 72.45 3.85 0 -1 7 79.49 3.97 0 -1 7 81.51 4.00 0 1 7 81.36 3.99 0 1 -7 81.76 4.09 0 -1 7 71.54 5.29 0 1 7 77.52 5.42 0 -1 7 65.82 5.14 0 1 -7 66.89 5.03 0 -1 -7 80.96 5.52 0 1 -7 81.18 5.52 0 1 7 82.64 5.59 0 -1 -7 77.56 3.98 0 -1 -7 80.84 5.46 0 1 8 360.05 10.40 0 -1 8 348.90 11.14 0 1 8 350.98 11.19 0 1 8 345.10 11.09 0 -1 8 347.44 11.15 0 1 8 350.42 11.12 0 -1 -8 343.32 11.19 0 1 -8 348.35 11.28 0 1 9 149.55 5.82 0 1 9 146.37 6.56 0 -1 9 152.74 6.67 0 1 9 148.68 6.52 0 -1 9 145.15 6.53 0 1 9 149.19 6.55 0 1 -9 156.39 6.83 0 -1 -9 154.20 6.77 0 1 10 1608.44 39.06 0 1 10 1632.02 40.73 0 -1 10 1653.73 40.79 0 1 10 1587.79 40.46 0 -1 -10 1642.33 40.93 0 1 -10 1595.00 40.87 0 -1 10 1642.44 40.70 0 1 10 1583.29 40.57 0 1 11 12.39 1.59 0 -1 11 12.87 1.71 0 1 11 11.11 1.58 0 1 -11 11.50 1.93 0 -1 -11 9.35 1.74 0 1 11 12.24 1.68 0 -1 11 12.41 1.66 0 1 11 14.86 1.83 0 -1 11 12.46 1.73 0 1 12 573.25 17.05 0 -1 12 593.01 17.11 0 1 12 566.56 16.99 0 -1 12 589.55 17.15 0 1 12 549.43 16.91 0 -1 12 567.05 17.04 0 1 -12 608.13 18.98 0 -1 -12 625.97 19.10 0 1 13 21.38 2.40 0 -1 13 16.78 2.16 0 1 -13 21.97 2.87 0 -1 -13 18.01 2.65 0 -1 14 678.35 19.92 0 1 14 669.15 19.84 0 -1 14 667.11 19.63 0 -1 14 682.30 19.39 0 -1 14 681.68 19.18 0 -1 14 675.70 19.46 0 1 14 678.37 19.67 0 -1 14 665.89 19.37 0 1 14 666.98 19.39 0 1 14 680.25 19.74 0 -1 14 693.64 19.54 0 1 14 682.41 19.76 0 1 14 684.80 19.39 0 -1 15 0.70 0.90 0 1 15 0.46 0.68 0 1 15 0.22 0.66 0 1 15 0.22 0.81 0 -1 15 -0.21 0.71 0 -1 15 0.42 0.62 0 1 15 0.51 0.59 0 -1 15 0.64 0.82 0 -1 15 0.39 0.58 0 -1 15 1.01 0.75 0 1 15 0.20 0.78 0 1 15 0.34 0.58 0 -1 15 0.21 0.61 0 -1 15 0.42 0.62 0 1 15 -0.21 0.79 0 1 15 2.16 1.05 0 1 16 58.71 3.52 0 -1 16 58.60 3.95 0 -1 16 56.63 3.82 0 -1 16 50.29 3.66 0 1 16 57.45 3.90 0 1 16 56.38 3.97 0 -1 16 56.07 3.85 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1288.86 32.10 0 2 2 1428.29 32.73 0 -2 -2 1398.82 31.99 0 2 -2 1438.39 32.21 0 -2 -3 0.58 0.26 0 -2 -3 1.76 0.50 0 2 -3 1.00 0.40 0 -2 -3 2.10 0.55 0 2 -3 1.98 0.41 0 2 -3 1.81 0.52 0 2 3 0.83 0.40 0 2 -3 1.30 0.46 0 -2 -3 1.30 0.49 0 2 3 1.24 0.48 0 2 3 0.79 0.33 0 -2 -4 7.73 1.22 0 -2 -4 8.86 1.29 0 2 -4 7.16 0.89 0 2 -4 8.81 1.34 0 -2 -4 6.34 0.80 0 -2 4 6.98 0.83 0 2 -4 7.81 1.28 0 2 4 9.20 0.93 0 -2 -4 9.23 1.34 0 2 4 6.41 0.98 0 2 4 6.57 0.89 0 2 4 8.51 0.91 0 2 -4 10.59 1.50 0 -2 4 8.41 0.92 0 -2 -5 205.88 6.67 0 -2 -5 198.56 8.12 0 2 -5 205.70 6.73 0 2 -5 191.92 8.16 0 -2 -5 193.90 8.19 0 2 -5 202.45 8.27 0 -2 5 203.23 6.57 0 2 5 208.04 6.60 0 2 5 201.80 7.18 0 2 5 203.20 6.72 0 -2 -5 205.09 8.25 0 2 5 204.37 6.56 0 -2 5 199.97 6.54 0 2 -5 199.92 8.32 0 -2 -6 1253.55 33.31 0 2 -6 1271.96 30.62 0 2 -6 1255.21 33.53 0 -2 -6 1247.14 30.50 0 2 6 1252.71 30.38 0 2 6 1260.44 30.43 0 2 -6 1207.46 33.35 0 -2 -6 1174.60 33.33 0 2 6 1267.63 31.24 0 -2 6 1255.36 30.42 0 2 6 1284.30 30.52 0 -2 -6 1204.35 33.16 0 2 -6 1227.44 33.48 0 2 6 1273.51 30.40 0 -2 6 1215.94 30.31 0 -2 -7 428.19 15.57 0 2 -7 424.42 15.71 0 2 -7 455.18 13.17 0 -2 -7 462.12 13.15 0 2 7 439.71 13.58 0 2 7 435.58 12.77 0 2 7 441.64 12.95 0 -2 7 430.54 12.90 0 2 7 448.88 12.94 0 2 -7 428.54 15.80 0 -2 7 446.50 12.96 0 -2 -7 426.32 15.71 0 2 7 448.85 13.05 0 2 8 3048.65 71.43 0 -2 -8 3105.35 72.01 0 2 -8 3098.49 72.04 0 2 9 148.54 6.25 0 -2 -9 140.98 6.55 0 2 -9 142.71 6.58 0 2 10 363.08 11.60 0 2 10 349.63 12.62 0 -2 -10 341.94 12.22 0 2 -10 345.90 12.32 0 2 -11 2.39 0.95 0 -2 -11 2.61 1.05 0 2 11 2.76 0.89 0 -2 11 3.29 1.07 0 2 11 2.34 0.94 0 -2 -12 6.58 1.55 0 2 -12 8.74 1.77 0 2 12 6.44 1.33 0 2 12 8.87 1.55 0 -2 12 4.19 1.14 0 2 -13 -0.31 0.56 0 -2 -13 1.53 1.00 0 2 13 1.26 0.92 0 -2 13 0.64 0.85 0 2 14 121.88 6.19 0 2 14 128.00 6.50 0 2 14 119.32 6.13 0 2 14 123.40 6.41 0 2 14 118.82 5.82 0 -2 14 131.55 6.06 0 -2 14 125.08 6.23 0 2 14 130.24 6.28 0 2 -15 131.54 6.09 0 -2 15 136.49 6.23 0 -2 15 139.55 6.61 0 2 15 129.53 6.08 0 -2 15 132.84 6.53 0 -2 15 134.49 6.21 0 2 15 135.26 6.66 0 -2 15 131.75 6.01 0 2 15 132.71 6.41 0 2 15 136.28 6.66 0 2 15 125.98 6.25 0 -2 15 138.56 6.50 0 2 -15 127.10 6.00 0 2 15 144.65 6.65 0 2 -16 428.66 13.22 0 -2 16 455.75 14.24 0 2 16 450.21 13.99 0 2 -16 447.51 13.30 0 -2 16 440.85 13.92 0 2 16 423.69 13.69 0 -2 16 430.92 13.30 0 2 16 450.18 14.01 0 -2 16 442.82 13.62 0 2 16 443.13 14.13 0 2 16 451.69 14.25 0 -2 16 438.50 14.03 0 -2 17 0.74 0.69 0 -2 17 1.28 0.68 0 2 17 0.55 0.74 0 2 17 0.69 0.82 0 -2 17 0.18 0.67 0 2 17 0.52 0.67 0 -2 17 1.44 0.66 0 2 17 1.43 0.79 0 -2 17 0.89 0.61 0 2 17 0.75 0.80 0 -2 18 95.39 4.54 0 2 18 92.23 4.36 0 -2 18 83.81 4.28 0 2 18 97.76 4.62 0 2 18 89.06 4.35 0 2 18 90.33 4.38 0 -2 18 87.61 3.93 0 -2 18 91.53 4.24 0 -2 18 89.59 4.31 0 -2 19 46.24 2.67 0 -2 19 46.85 2.66 0 -2 19 43.84 2.52 0 2 19 45.91 2.62 0 -2 19 50.46 2.60 0 2 19 47.23 2.72 0 2 -19 49.34 2.57 0 -2 20 4.38 0.65 0 -2 20 3.52 0.54 0 -2 20 3.71 0.64 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154.65 6.99 0 3 -14 148.47 6.25 0 -3 14 147.08 7.16 0 3 -14 151.54 6.89 0 3 14 150.46 6.94 0 -3 14 159.19 7.31 0 -3 15 10.41 1.64 0 -3 15 10.04 1.59 0 3 15 14.59 2.02 0 3 15 11.29 1.65 0 3 15 8.98 1.52 0 -3 15 10.20 1.50 0 3 -15 11.38 1.74 0 3 -15 10.20 1.47 0 -3 15 11.50 1.79 0 3 15 12.39 1.88 0 3 -15 12.37 1.76 0 3 15 13.50 1.99 0 -3 15 14.17 1.96 0 -3 16 39.87 2.90 0 -3 16 49.63 3.22 0 -3 16 38.60 2.70 0 3 16 40.92 3.13 0 3 16 45.04 3.27 0 3 -16 42.10 3.03 0 3 -16 40.68 2.59 0 -3 16 38.33 3.06 0 -3 16 46.08 3.37 0 3 -16 42.57 2.99 0 -3 17 60.71 3.11 0 -3 17 58.48 3.55 0 -3 17 63.17 3.63 0 -3 17 56.85 3.33 0 -3 17 54.80 3.24 0 3 -17 61.00 3.25 0 3 -17 58.84 3.23 0 3 -18 324.23 9.16 0 3 -18 324.03 9.78 0 3 -18 343.53 9.25 0 -3 18 334.76 9.02 0 -3 19 2.26 0.60 0 3 -19 2.86 0.60 0 4 0 914.19 24.01 0 4 1 217.60 8.10 0 4 -1 226.51 8.28 0 4 1 220.95 8.55 0 4 2 181.61 7.19 0 4 -2 175.70 7.26 0 4 2 188.13 7.67 0 -4 -3 726.59 21.21 0 4 -3 704.48 20.01 0 4 3 717.16 19.65 0 4 3 710.38 20.25 0 4 -4 0.43 0.59 0 4 4 1.85 0.74 0 4 4 2.14 0.86 0 4 5 21.29 2.34 0 4 5 21.86 1.75 0 4 5 26.73 2.73 0 4 6 447.77 12.26 0 4 6 462.87 14.32 0 4 6 428.71 14.43 0 -4 -7 47.98 4.61 0 4 7 51.23 3.81 0 4 7 48.40 3.83 0 -4 -8 1398.22 40.85 0 4 8 1518.03 38.38 0 -4 -9 257.04 12.92 0 4 9 293.30 11.26 0 -4 10 474.49 14.32 0 4 10 430.29 15.30 0 4 10 433.66 15.46 0 4 10 462.17 14.47 0 4 -10 463.59 14.93 0 -4 10 395.36 14.92 0 4 -10 471.32 14.75 0 4 -10 436.31 14.82 0 -4 10 385.84 14.87 0 4 10 492.07 14.04 0 4 10 475.14 13.90 0 -4 11 0.20 0.54 0 4 11 -0.27 0.88 0 4 11 0.44 0.93 0 -4 11 -0.27 0.74 0 4 11 -0.29 0.96 0 -4 11 1.09 0.80 0 4 11 -0.36 0.62 0 4 11 0.73 0.73 0 4 -11 0.22 0.98 0 4 -12 4.02 1.23 0 -4 12 3.62 1.08 0 -4 12 2.51 0.87 0 4 12 3.47 1.26 0 4 12 2.78 0.95 0 4 12 0.69 0.70 0 -4 12 4.11 1.33 0 4 12 1.62 1.05 0 -4 12 5.73 1.48 0 4 -12 2.25 1.03 0 4 12 2.38 1.21 0 4 -13 268.66 10.03 0 4 13 268.02 9.93 0 -4 13 255.29 10.22 0 -4 13 294.97 9.77 0 -4 13 281.20 9.74 0 4 13 267.28 10.38 0 4 13 252.00 9.91 0 4 -13 275.34 9.53 0 4 -13 266.24 10.02 0 -4 13 250.22 10.27 0 4 13 274.59 9.25 0 4 13 276.02 9.29 0 4 -13 274.44 9.48 0 4 -14 129.83 6.16 0 4 14 137.91 6.32 0 4 14 137.82 6.45 0 4 14 133.58 6.13 0 4 -14 147.48 6.45 0 4 -14 135.22 5.69 0 -4 14 139.27 6.65 0 -4 14 146.14 6.69 0 4 -14 141.73 5.86 0 -4 14 134.68 5.98 0 -4 14 143.67 6.03 0 -4 15 0.45 0.56 0 -4 15 -0.29 0.57 0 4 -15 0.51 0.65 0 4 -15 0.97 0.79 0 -4 15 1.10 0.68 0 -4 15 -0.36 0.56 0 4 15 -0.17 0.69 0 4 -15 0.49 0.75 0 -4 16 269.27 8.53 0 -4 16 263.15 8.41 0 4 -16 269.79 8.04 0 -4 16 269.69 8.93 0 -4 16 277.10 8.95 0 4 16 261.86 8.69 0 4 -16 260.42 8.53 0 4 -16 268.99 8.58 0 4 -17 1.38 0.57 0 4 -17 1.11 0.53 0 4 -18 40.78 1.76 0 4 -18 38.39 1.95 0 5 0 -0.26 0.72 0 5 1 85.57 5.37 0 5 -1 78.80 5.17 0 5 2 312.40 12.13 0 5 2 349.95 11.76 0 5 3 117.64 6.60 0 5 3 132.50 6.39 0 5 4 483.72 13.52 0 5 4 492.57 15.30 0 5 5 10.64 1.94 0 5 5 13.82 1.51 0 5 5 11.31 1.78 0 5 -6 875.50 24.84 0 5 6 889.01 22.96 0 5 6 902.53 25.85 0 5 -6 878.42 25.54 0 5 -6 910.36 25.42 0 5 6 946.19 24.09 0 5 6 941.57 24.07 0 5 6 932.78 24.05 0 5 6 918.09 24.02 0 5 7 61.05 4.56 0 5 -7 50.46 4.03 0 5 7 58.95 3.59 0 5 7 58.36 3.57 0 5 -7 59.05 4.22 0 5 7 61.69 3.71 0 5 7 63.29 3.76 0 5 -7 53.77 4.09 0 -5 8 21.06 2.21 0 5 8 22.64 2.78 0 5 -8 18.82 2.51 0 5 8 20.50 2.03 0 5 8 23.59 2.18 0 5 -8 22.03 2.45 0 5 8 22.59 2.22 0 5 8 20.43 2.15 0 5 -8 21.86 2.60 0 5 -8 20.13 2.59 0 -5 9 1.63 0.77 0 5 9 2.56 1.10 0 5 -9 2.42 1.12 0 5 9 1.79 0.79 0 5 9 1.84 0.75 0 5 -9 0.98 0.91 0 5 -9 2.36 1.07 0 5 9 2.42 0.88 0 5 9 3.30 1.00 0 5 -9 1.21 1.07 0 5 -9 3.26 1.25 0 5 -10 492.12 16.16 0 5 -10 524.05 16.23 0 5 -10 521.57 15.38 0 -5 10 519.61 15.24 0 5 10 493.93 16.48 0 5 -10 511.67 16.18 0 5 -10 521.02 15.96 0 5 -10 514.45 15.09 0 5 10 516.76 15.06 0 5 10 521.13 15.07 0 5 10 493.58 14.28 0 5 10 494.45 14.22 0 5 11 45.57 3.60 0 -5 11 46.64 3.13 0 -5 11 41.32 2.99 0 5 -11 48.15 3.70 0 5 -11 44.48 3.41 0 5 11 46.09 3.11 0 5 11 47.84 3.17 0 5 11 39.23 3.08 0 5 -11 42.32 3.45 0 5 -11 50.32 3.79 0 5 12 336.28 11.64 0 5 -12 369.12 11.49 0 5 -12 362.51 11.84 0 -5 12 366.62 11.08 0 -5 12 352.05 11.06 0 5 12 356.90 10.88 0 5 12 335.75 11.14 0 5 12 357.78 10.90 0 5 -12 348.11 11.84 0 5 -12 358.35 11.78 0 5 13 106.60 5.06 0 5 -13 111.18 4.91 0 5 -13 120.34 5.39 0 5 -13 115.25 4.94 0 -5 13 115.33 4.83 0 -5 13 117.92 4.94 0 5 13 110.04 4.71 0 5 13 107.36 4.95 0 5 13 116.90 4.81 0 5 -13 114.52 5.42 0 5 -13 116.12 5.31 0 -5 14 8.93 1.15 0 -5 14 9.05 1.14 0 5 -14 12.26 1.35 0 5 -14 8.95 1.21 0 5 14 8.82 1.28 0 5 -14 7.27 1.30 0 -5 15 15.26 1.30 0 -5 15 13.34 1.21 0 5 -15 11.86 1.33 0 5 -15 13.75 1.24 0 5 -15 13.16 1.13 0 5 -16 18.69 1.34 0 5 -16 15.53 1.27 0 6 0 723.01 20.30 0 6 0 735.75 20.38 0 6 0 719.77 20.78 0 6 -1 95.96 5.11 0 6 -1 81.50 4.79 0 6 1 89.68 4.81 0 6 1 94.08 4.94 0 6 1 88.88 4.93 0 6 -1 84.58 5.11 0 6 2 317.22 10.68 0 6 -2 320.12 11.22 0 6 2 320.23 10.71 0 6 -2 320.99 11.23 0 6 2 342.98 10.90 0 6 -2 296.23 11.50 0 6 2 307.49 10.16 0 6 -2 326.95 10.81 0 6 3 58.36 3.62 0 6 -3 56.66 4.01 0 6 -3 51.24 3.82 0 6 3 58.70 3.65 0 6 -3 56.86 4.27 0 6 3 57.83 4.14 0 6 3 55.95 3.32 0 6 -3 51.28 3.71 0 6 -4 12.47 1.90 0 6 4 13.59 1.69 0 6 4 8.75 1.42 0 6 -4 10.23 1.72 0 6 -4 10.53 1.76 0 6 4 10.17 1.58 0 6 4 10.37 1.58 0 6 4 10.55 1.35 0 6 5 18.52 2.01 0 6 5 19.15 2.10 0 6 5 20.44 2.12 0 6 -5 18.78 2.37 0 6 5 18.71 2.00 0 6 -5 18.46 2.37 0 6 -5 18.90 2.48 0 6 -5 14.82 2.10 0 6 -5 19.29 2.08 0 6 5 17.33 1.67 0 6 -6 2.42 1.04 0 6 -6 1.67 0.90 0 6 6 3.97 0.95 0 6 6 2.39 0.83 0 6 -6 0.45 0.91 0 6 -6 3.09 1.15 0 6 6 0.49 0.92 0 6 6 2.66 0.89 0 6 6 1.92 0.76 0 6 -6 1.54 0.94 0 6 7 1.08 0.68 0 6 -7 0.96 0.87 0 6 7 0.77 0.60 0 6 -7 0.73 0.76 0 6 -7 3.63 1.18 0 6 -7 1.11 1.06 0 6 7 0.24 0.76 0 6 7 1.45 0.81 0 6 7 1.19 0.71 0 6 -7 1.17 0.88 0 6 8 393.03 11.66 0 6 8 384.95 11.57 0 6 8 410.11 12.05 0 6 8 418.74 12.07 0 6 -8 383.62 13.44 0 6 -8 363.24 13.22 0 6 -8 418.35 12.80 0 6 8 386.70 13.38 0 6 -8 401.59 13.07 0 6 -8 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120.69 5.70 -1 4 -14 114.09 5.18 1 -4 15 185.32 7.30 1 -4 15 169.87 6.44 1 -4 15 175.88 6.57 1 4 15 176.82 7.20 1 4 15 176.64 6.90 -1 4 -15 185.66 6.88 1 4 15 179.99 6.96 -1 4 -15 172.99 6.78 -1 4 -15 185.73 6.44 1 -4 15 170.30 7.06 -1 4 -16 48.79 2.83 -1 4 -16 54.60 3.19 1 4 16 52.42 3.06 1 4 16 52.99 3.08 -1 4 -16 48.64 2.88 -1 4 -17 265.33 7.47 -1 4 -17 255.23 7.78 1 4 17 241.47 7.65 1 -4 18 3.90 0.52 -1 4 -18 3.66 0.59 -1 -5 16 10.70 0.92 -1 -5 16 7.83 0.83 1 5 -15 112.69 4.00 -1 -5 15 115.08 4.23 -1 -5 15 113.68 4.26 1 5 -15 111.12 4.08 1 5 -14 26.89 2.21 1 5 -14 29.04 2.06 1 5 -14 24.38 1.94 1 5 -14 24.92 2.12 -1 -5 14 29.61 2.10 -1 -5 14 28.56 2.08 1 5 -13 195.54 7.59 1 5 -13 205.35 7.67 1 5 -13 205.99 7.24 -1 5 13 209.74 7.10 -1 5 13 204.68 7.02 1 5 -13 213.29 7.77 1 5 -13 201.02 7.38 -1 -5 13 209.84 7.30 -1 -5 13 204.59 7.31 1 5 -12 0.38 0.84 1 5 -12 0.39 0.83 1 5 -12 1.72 0.89 -1 5 12 0.66 0.80 1 5 -12 0.63 0.75 -1 -5 12 0.48 0.64 -1 -5 12 1.13 0.67 1 5 -12 0.36 0.78 -1 5 12 3.16 0.89 1 5 -11 209.28 7.81 -1 5 11 202.20 8.26 1 5 -11 223.08 8.73 -1 5 11 218.37 7.57 -1 5 11 217.03 7.50 -1 -5 11 222.80 8.25 1 5 -11 221.24 8.65 1 5 -11 218.47 8.72 -1 5 11 210.13 7.82 -1 5 11 222.25 7.99 1 5 -10 -0.19 0.69 1 5 -10 1.59 1.08 -1 5 10 0.23 0.85 -1 5 10 0.28 0.52 1 5 -10 -0.23 0.98 -1 5 10 0.46 0.77 -1 5 10 0.64 0.62 -1 -5 10 0.19 0.51 1 5 -10 0.69 1.01 -1 5 10 0.17 0.69 -1 5 10 -0.17 0.67 1 5 -9 272.55 10.02 -1 5 9 259.62 10.40 1 5 -9 255.00 10.23 -1 5 9 260.68 9.16 -1 5 9 267.09 9.22 -1 -5 9 273.01 9.78 1 5 -9 263.60 10.42 -1 5 9 275.23 9.45 -1 5 9 279.60 9.51 1 5 -8 117.97 6.20 -1 5 8 113.01 6.34 1 5 -8 114.65 6.27 -1 5 8 117.07 5.52 -1 5 8 115.63 5.49 -1 -5 8 135.58 6.08 1 5 -8 116.04 6.33 -1 5 8 132.22 5.79 -1 5 8 129.99 5.76 1 5 -7 135.81 6.83 -1 5 7 129.29 6.84 1 5 -7 122.98 6.54 -1 5 7 128.32 5.84 -1 5 7 141.22 6.06 -1 5 7 144.83 6.12 -1 5 7 142.37 6.09 -1 -5 7 135.16 6.17 1 5 -7 120.17 6.51 1 5 -7 131.02 6.97 -1 -5 6 41.74 3.11 -1 5 6 46.52 3.17 -1 5 6 43.24 3.09 1 5 -6 42.93 3.84 -1 5 6 37.24 2.95 -1 5 6 41.86 3.10 -1 5 6 45.21 3.71 1 5 -6 44.20 3.74 -1 5 5 48.34 3.89 -1 5 5 33.43 3.39 -1 5 4 340.98 12.00 -1 5 4 316.70 9.63 -1 5 3 917.49 24.85 -1 5 3 822.73 24.54 -1 5 2 47.12 3.79 -1 5 2 41.52 3.58 -1 5 1 407.34 13.79 -1 5 1 383.65 13.43 -1 5 0 102.22 5.88 1 5 0 97.25 6.07 -1 5 -1 52.85 4.14 1 5 1 49.73 4.20 1 5 2 130.15 5.54 -1 5 -2 134.16 7.00 1 5 2 116.84 6.73 1 5 3 347.31 10.76 -1 5 -3 348.76 13.05 1 5 3 331.72 12.72 1 5 4 127.10 5.42 1 5 4 120.89 6.90 1 5 5 704.03 18.23 1 5 5 618.54 20.39 -1 5 -6 5.58 1.53 -1 5 -6 5.16 1.42 1 5 6 4.88 0.96 -1 5 -6 5.97 1.36 -1 5 -6 3.78 1.20 1 5 6 3.93 1.40 1 5 6 6.15 1.15 1 5 6 4.51 1.02 -1 5 -6 5.54 1.44 1 5 6 3.40 0.88 1 5 6 5.68 1.11 -1 5 -7 6.64 1.56 1 5 7 5.34 1.08 1 5 7 6.67 1.17 -1 5 -7 7.30 1.73 1 5 7 7.45 1.17 1 5 7 8.53 1.37 1 5 7 9.38 1.43 -1 5 -7 7.23 1.48 -1 5 -7 6.47 1.54 -1 5 -7 8.27 1.69 -1 5 -8 8.77 1.66 -1 5 -8 10.33 1.95 -1 5 -8 9.90 1.79 -1 5 -8 12.60 1.87 1 5 8 9.94 1.51 1 5 8 11.47 1.63 -1 5 -8 10.86 1.96 -1 5 -8 9.06 1.76 1 -5 9 263.34 9.08 -1 5 -9 295.07 10.08 -1 5 -9 295.88 10.63 -1 5 -9 281.85 10.74 1 5 9 251.23 11.20 -1 5 -9 285.63 9.88 1 5 9 281.33 9.57 1 5 9 287.35 9.63 -1 5 -9 274.65 10.79 -1 5 -9 269.86 10.58 -1 5 -10 217.35 8.31 -1 5 -10 216.52 8.67 -1 5 -10 223.42 9.04 1 5 10 223.46 9.76 -1 5 -10 216.31 7.96 1 5 10 229.00 8.12 1 5 10 223.60 8.05 -1 5 -10 226.29 9.06 -1 5 -10 216.00 9.21 -1 5 -11 119.50 5.59 -1 5 -11 134.90 6.06 -1 5 -11 133.31 6.33 1 5 11 133.37 5.52 1 5 11 121.89 5.37 1 5 11 117.08 6.51 1 -5 11 134.54 5.56 1 -5 11 130.92 5.42 -1 5 -11 130.46 6.46 1 5 11 137.93 6.01 -1 5 -11 121.03 6.10 -1 5 -12 20.23 2.26 -1 5 -12 21.45 2.09 1 5 12 23.71 2.03 1 5 12 21.31 1.96 1 5 12 19.54 2.34 1 -5 12 21.96 1.94 1 -5 12 23.17 1.96 1 5 12 19.50 2.10 -1 5 -12 22.50 2.35 -1 5 -12 18.65 2.26 -1 5 -13 403.28 11.81 -1 5 -13 413.72 11.83 1 5 13 417.59 12.14 1 5 13 423.18 12.78 1 -5 13 406.88 11.48 1 -5 13 394.29 11.49 -1 5 -13 401.60 12.60 -1 5 -14 0.75 0.62 1 5 14 0.66 0.56 -1 5 -14 0.75 0.58 1 5 14 1.18 0.70 -1 5 -14 1.54 0.79 1 -5 14 1.47 0.56 1 -5 14 0.38 0.40 1 5 15 203.02 6.46 -1 5 -15 221.87 6.75 -1 5 -15 198.06 5.72 -1 5 -15 220.09 6.82 -1 5 -16 23.45 1.42 -1 5 -16 19.60 1.34 1 6 -14 5.55 0.59 1 6 -13 150.62 4.79 -1 -6 13 137.21 4.35 -1 -6 13 142.49 4.42 -1 -6 12 76.28 3.16 -1 -6 12 73.84 3.17 1 6 -12 79.74 3.55 1 6 -12 78.31 3.35 -1 6 12 70.86 3.15 -1 6 12 77.06 3.24 1 6 -11 19.38 1.63 -1 -6 11 19.49 1.62 -1 -6 11 19.74 1.66 1 6 -11 18.36 1.81 -1 6 11 17.00 1.58 -1 6 11 19.79 1.67 1 6 -11 19.44 1.71 -1 6 10 21.60 1.78 1 6 -10 26.18 2.18 -1 -6 10 24.86 1.98 -1 -6 10 25.33 1.99 1 6 -10 20.92 2.14 1 6 -10 23.14 2.24 1 6 -10 22.48 1.98 -1 6 9 3.15 0.88 -1 6 9 3.07 0.91 1 6 -9 3.86 1.17 1 6 -9 2.44 1.12 -1 6 9 2.15 0.98 -1 6 9 3.61 0.83 -1 -6 9 4.52 0.93 1 6 -9 4.33 1.12 1 6 -9 2.78 0.95 1 6 -9 2.24 0.93 1 6 -8 104.46 5.50 -1 6 8 108.58 4.80 -1 6 8 103.95 4.76 1 6 -8 113.60 5.48 -1 6 8 97.58 5.34 -1 -6 8 100.46 4.74 1 6 -8 101.92 5.41 1 6 -8 101.80 5.43 1 6 -8 109.31 5.06 -1 -6 7 307.29 10.08 1 6 -7 320.73 11.15 -1 6 7 315.53 11.12 -1 6 7 313.21 10.07 -1 6 7 313.97 10.03 1 6 -7 306.14 11.18 1 6 -7 290.23 10.71 1 6 -7 290.68 10.75 -1 -6 6 51.54 3.34 1 6 -6 54.81 3.86 1 6 -6 56.51 3.91 -1 6 6 51.00 3.39 -1 6 6 54.52 3.50 1 6 -6 55.53 4.11 -1 6 6 57.17 4.05 1 6 -6 53.00 3.98 1 6 -5 420.84 13.77 -1 6 5 422.61 12.98 -1 6 5 416.48 12.96 1 6 -5 423.90 13.52 1 6 -5 404.59 13.40 1 6 -5 402.51 14.07 1 6 -4 232.27 9.06 1 6 -4 233.21 8.98 1 6 -4 226.04 8.86 -1 6 4 234.37 8.68 -1 6 4 237.78 8.75 -1 6 4 231.85 7.64 -1 6 3 5.74 1.05 1 6 -3 4.06 1.12 1 6 -3 4.03 1.48 1 6 -3 4.19 1.08 1 6 -3 4.77 1.15 -1 6 2 24.26 2.13 1 6 -2 26.11 2.85 -1 6 2 27.05 2.55 1 6 -2 27.93 2.59 1 6 -2 28.96 2.63 -1 6 1 0.78 0.83 1 6 -1 1.83 1.01 1 6 -1 3.32 1.01 1 6 0 167.36 6.85 1 6 0 170.88 7.43 -1 6 0 173.36 7.52 1 6 0 171.66 6.98 1 6 0 164.69 6.86 -1 6 -1 508.55 14.76 1 6 1 514.76 14.72 -1 6 -1 478.61 15.61 1 6 1 503.98 15.21 1 6 1 491.64 14.63 1 6 1 488.13 14.61 1 6 2 57.91 3.57 1 6 2 53.31 3.42 -1 6 -2 47.10 3.80 1 6 2 52.88 3.52 -1 6 -2 52.54 3.61 1 6 2 55.47 3.41 1 6 2 64.57 4.31 -1 6 -3 539.42 16.42 1 6 3 559.03 15.60 1 6 3 527.18 15.54 1 6 3 550.88 15.68 1 6 3 590.86 17.38 1 6 4 39.21 2.82 1 6 4 38.15 2.77 -1 6 -4 38.58 3.47 -1 6 -4 37.77 3.21 1 6 4 40.18 3.55 1 6 4 36.77 2.65 1 6 5 14.03 1.67 1 6 5 14.08 1.68 1 6 5 13.24 1.64 1 6 5 14.05 1.70 1 6 5 11.76 1.47 -1 6 -5 14.86 2.15 -1 6 -5 14.00 2.07 1 6 5 14.29 2.13 -1 6 -6 471.11 14.60 -1 6 -6 451.32 13.57 1 6 6 478.02 13.49 1 6 6 469.44 13.45 1 6 6 452.38 13.22 1 6 6 458.21 13.31 -1 6 -6 467.76 14.78 1 6 6 435.57 12.89 1 6 6 469.57 15.42 -1 6 -7 257.90 8.74 1 6 7 256.24 8.49 1 6 7 248.87 8.41 1 6 7 246.27 8.13 1 6 7 241.21 8.16 -1 6 -7 254.39 9.57 -1 6 -7 256.09 9.30 1 6 7 241.42 10.03 -1 6 -8 1.66 0.81 -1 6 -8 3.31 1.05 -1 6 -8 5.10 1.12 1 6 8 2.19 0.75 1 6 8 3.98 0.90 -1 6 -9 219.40 8.34 -1 6 -9 237.30 8.54 -1 6 -9 233.42 7.99 -1 6 -9 231.94 7.91 1 6 9 239.55 7.77 1 6 9 225.73 7.65 -1 6 -10 73.32 3.91 -1 6 -10 68.54 3.83 1 6 10 66.09 4.09 -1 6 -10 75.27 3.67 1 6 10 69.28 3.35 1 6 10 71.97 3.39 -1 6 -11 153.63 5.76 -1 6 -11 162.86 5.98 1 6 11 145.39 6.07 -1 6 -11 161.47 5.59 1 6 11 148.37 5.18 1 6 11 154.50 5.26 -1 6 -12 107.96 4.29 -1 6 -12 106.25 4.10 1 6 12 99.62 4.29 -1 6 -13 0.38 0.48 -1 6 -13 0.70 0.43 1 6 13 0.23 0.38 -1 6 -13 0.74 0.39 -1 6 -13 0.37 0.36 -1 6 -14 0.25 0.23 -1 6 -14 0.79 0.29 -1 6 -14 0.86 0.34 1 7 -10 3.63 0.61 1 7 -9 80.18 3.16 1 7 -9 79.65 3.29 1 7 -8 210.71 6.78 1 7 -8 218.76 6.79 1 7 -8 204.00 6.40 -1 7 7 58.76 2.89 -1 7 7 60.96 2.90 -1 7 7 66.30 2.98 1 7 -7 64.59 3.37 1 7 -7 61.67 3.04 -1 7 6 19.85 1.67 -1 7 6 19.08 1.65 -1 7 6 20.14 1.70 1 7 -6 18.78 1.93 1 7 -6 17.61 1.64 -1 7 5 125.05 4.89 -1 7 5 123.78 4.94 1 7 -5 117.47 4.97 1 7 -4 46.48 2.89 1 7 -4 51.18 3.43 1 7 -4 42.96 2.74 1 7 -4 49.28 2.87 1 7 -3 234.15 8.51 1 7 -3 235.48 7.73 1 7 -3 222.84 7.61 -1 7 2 52.72 3.19 -1 7 2 55.47 3.33 1 7 -2 53.08 3.03 1 7 -2 46.11 2.87 1 7 -2 53.45 3.41 1 7 -1 90.70 4.20 -1 7 1 93.13 4.41 -1 7 1 88.26 4.36 1 7 -1 74.53 3.78 1 7 -1 80.97 3.89 1 7 -1 84.45 4.38 1 7 0 5.70 1.02 -1 7 0 6.31 1.01 -1 7 0 5.71 1.14 -1 7 0 5.21 1.14 1 7 0 4.78 0.98 1 7 0 6.51 1.04 1 7 0 5.75 1.20 -1 7 -1 10.84 1.55 -1 7 -1 10.91 1.54 -1 7 -1 12.75 1.46 1 7 1 14.18 1.50 1 7 1 14.08 1.48 1 7 1 10.56 1.33 1 7 2 309.40 9.79 1 7 2 304.25 9.72 -1 7 -2 331.13 9.89 1 7 2 319.77 9.50 1 7 2 310.46 9.37 1 7 2 308.83 9.38 1 7 3 31.67 2.33 1 7 3 31.35 2.30 1 7 3 35.62 2.27 -1 7 -3 36.66 2.71 1 7 3 33.95 2.24 1 7 3 32.20 2.19 1 7 4 64.81 3.25 1 7 4 64.72 3.30 -1 7 -4 67.87 3.82 1 7 4 67.21 3.20 1 7 4 65.99 3.18 -1 7 -4 65.25 3.74 -1 7 -5 183.49 6.75 1 7 5 187.92 6.31 1 7 5 203.71 6.39 -1 7 -5 189.71 7.15 -1 7 -5 180.82 7.05 1 7 5 206.95 6.41 -1 7 -6 -0.13 0.57 -1 7 -6 -0.15 0.58 -1 7 -6 -0.15 0.49 -1 7 -7 70.12 2.84 -1 7 -7 65.00 2.74 -1 7 -7 73.54 3.52 -1 7 -7 65.56 3.57 -1 7 -7 65.54 3.58 -1 7 -8 10.36 1.19 -1 7 -8 8.97 1.19 -1 7 -8 9.81 1.24 -1 7 -9 15.71 1.31 -1 7 -9 13.09 1.28 -1 7 -9 16.25 1.38 -1 7 -10 98.51 3.42 -1 7 -10 100.93 3.45 -1 8 3 18.71 1.11 -1 8 3 22.83 1.16 -1 8 3 21.29 1.13 1 8 -3 16.81 1.11 1 8 -3 17.67 1.15 -1 8 2 57.69 2.32 -1 8 2 65.53 2.36 -1 8 2 67.12 2.38 -1 8 2 62.90 2.42 -1 8 2 63.84 2.41 -1 8 1 29.93 1.54 -1 8 1 34.14 1.62 -1 8 1 31.33 1.56 -1 8 1 30.57 1.61 -1 8 1 32.15 1.62 -1 8 0 45.26 1.94 -1 8 0 56.13 2.19 -1 8 0 57.36 2.21 -1 8 0 52.75 2.18 1 8 0 51.28 2.13 1 8 0 44.23 2.04 -1 8 0 52.55 2.17 -1 8 -1 108.45 3.45 -1 8 -1 110.17 3.46 -1 8 -1 102.55 3.41 -1 8 -1 101.26 3.37 1 8 1 102.17 3.32 1 8 1 101.06 3.35 -1 8 -2 1.55 0.44 -1 8 -2 0.83 0.40 -1 8 -2 1.71 0.40 -1 8 -2 1.87 0.39 1 8 3 68.89 2.43 -1 8 -3 71.01 2.45 -1 8 -3 68.26 2.43 -2 0 21 0.21 0.20 -2 0 20 244.05 7.34 -2 0 20 251.13 7.47 -2 0 19 0.12 0.47 -2 0 19 -0.51 0.57 -2 0 19 0.12 0.48 -2 0 19 0.38 0.49 -2 0 19 -0.13 0.53 -2 0 18 38.63 2.84 -2 0 18 35.61 2.65 -2 0 18 37.96 2.73 -2 0 18 36.28 2.76 -2 0 18 34.98 2.73 -2 0 17 1.51 0.83 -2 0 17 -0.18 0.61 -2 0 17 0.31 0.56 -2 0 17 0.18 0.62 -2 0 17 0.19 0.60 -2 0 17 0.92 0.81 -2 0 16 143.88 6.61 -2 0 16 138.51 6.34 -2 0 16 138.25 6.41 -2 0 16 149.46 6.75 -2 0 16 134.79 6.42 -2 0 15 0.20 0.62 -2 0 15 0.22 0.67 -2 0 15 -0.20 0.59 -2 0 15 0.41 0.74 -2 0 15 2.42 1.02 -2 0 14 146.54 6.81 -2 0 14 157.75 6.81 -2 0 14 145.43 6.59 -2 0 14 152.39 6.75 -2 0 13 0.64 0.66 -2 0 13 -0.32 0.66 2 0 -13 0.33 0.69 -2 0 12 1021.24 28.09 -2 0 12 1056.37 29.48 -2 0 12 1058.42 29.48 -2 0 11 0.64 0.66 -2 0 11 -0.27 0.48 -2 0 11 -0.27 0.62 -2 0 10 6.61 1.27 -2 0 10 5.66 1.35 -2 0 10 6.37 1.32 -2 0 9 -0.17 0.40 -2 0 9 0.62 0.53 -2 0 9 0.42 0.53 -2 0 8 10.84 1.44 -2 0 8 12.69 1.65 -2 0 8 10.50 1.54 -2 0 7 0.26 0.45 -2 0 7 0.16 0.39 -2 0 7 -0.15 0.39 -2 0 6 2785.43 62.64 -2 0 6 2720.33 63.05 2 0 -6 2572.50 66.96 -2 0 6 2759.57 66.44 -2 0 6 2724.27 63.06 2 0 -6 2744.74 66.66 2 0 -6 2759.14 66.74 -2 0 5 1.63 0.76 2 0 -5 1.06 0.72 -2 0 5 0.58 0.36 -2 0 5 0.90 0.45 -2 0 5 0.68 0.37 2 0 -5 -0.24 0.50 2 0 -5 0.24 0.50 -2 0 4 3077.43 68.52 -2 0 4 3081.64 68.53 -2 0 4 2973.22 67.51 -2 0 4 2982.73 68.16 -2 0 4 3079.19 71.02 2 0 -4 2963.10 71.38 -2 0 3 0.09 0.27 -2 0 3 0.17 0.33 -2 0 3 -0.18 0.45 2 0 -3 0.57 0.53 -2 0 3 0.13 0.17 2 0 -2 7393.36 160.42 -2 0 2 7079.86 156.85 2 0 -1 0.48 0.60 -2 0 1 0.25 0.18 2 0 0 398.16 11.31 2 0 0 371.66 11.16 2 0 0 380.64 11.71 2 0 1 -0.27 0.44 2 0 1 0.14 0.37 2 0 1 0.33 0.54 2 0 2 373.31 11.32 2 0 2 374.73 11.36 -2 0 -3 1.26 0.59 2 0 3 0.52 0.44 -2 0 -3 0.72 0.39 -2 0 -3 1.08 0.59 2 0 3 1.22 0.57 -2 0 -3 0.88 0.72 2 0 3 2.02 0.26 -2 0 -4 1143.45 27.71 -2 0 -4 1142.78 30.06 2 0 4 1182.16 30.04 2 0 4 1184.96 30.09 -2 0 -4 1138.98 30.09 2 0 4 1141.21 25.86 -2 0 -5 1.28 0.70 2 0 5 0.74 0.57 -2 0 -5 0.90 0.48 -2 0 -5 0.26 0.38 2 0 5 0.25 0.45 2 0 5 0.54 0.22 -2 0 -6 2015.23 48.07 2 0 6 2082.22 51.50 -2 0 -6 1942.48 51.29 2 0 6 2011.37 51.24 2 0 6 2042.38 45.53 -2 0 -6 1989.54 51.50 2 0 7 0.27 0.26 -2 0 -7 0.18 0.41 -2 0 -8 977.84 26.21 -2 0 -9 0.24 0.55 -2 0 -10 470.29 15.64 2 0 10 451.86 13.77 2 0 10 470.14 13.86 -2 0 -11 -0.29 0.75 2 0 11 1.70 0.78 2 0 11 0.37 0.55 -2 0 -12 2020.69 52.14 2 0 12 2012.33 49.49 2 0 12 2067.19 49.56 -2 0 -13 1.03 1.01 2 0 13 0.22 0.72 2 0 13 0.43 0.78 2 0 14 367.95 12.62 2 0 14 364.90 12.72 2 0 14 384.52 12.90 2 0 14 364.20 11.75 2 0 14 382.52 12.80 2 0 15 0.68 0.66 2 0 15 1.14 0.78 2 0 15 0.23 0.71 2 0 15 0.22 0.72 2 0 15 0.17 0.61 2 0 15 0.21 0.72 2 0 16 31.33 2.88 2 0 16 25.10 2.69 2 0 16 27.81 2.75 2 0 16 33.79 2.59 2 0 16 27.02 2.72 2 0 16 26.61 2.68 2 0 17 -0.18 0.57 2 0 17 0.19 0.61 2 0 17 -0.19 0.69 2 0 18 342.32 10.82 2 0 18 339.09 10.75 2 0 18 339.30 10.84 2 0 19 0.37 0.54 2 0 19 0.12 0.60 2 0 20 24.93 1.66 2 0 20 27.61 1.65 -2 -1 20 0.24 0.35 -2 -1 20 1.06 0.45 -2 1 20 0.89 0.46 -2 -1 20 0.46 0.42 -2 -1 19 12.64 1.40 -2 -1 19 8.79 1.19 -2 1 19 12.21 1.44 -2 -1 19 11.10 1.40 -2 1 19 11.03 1.29 -2 1 19 12.60 1.42 -2 -1 19 12.85 1.41 -2 -1 18 513.58 14.35 -2 1 18 492.72 14.14 -2 -1 18 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174.87 7.20 9 1 -5 173.79 7.19 9 1 -5 180.81 7.77 -9 -1 4 3.51 1.10 -9 -1 4 1.86 0.82 -9 -1 4 4.04 1.06 -9 1 4 5.35 1.26 9 -1 -4 3.93 1.12 9 1 -4 2.73 0.97 9 1 -4 5.61 1.33 9 -1 -4 5.48 1.25 9 1 -4 3.30 1.03 -9 -1 3 280.29 9.77 -9 -1 3 273.68 9.71 9 -1 -3 263.97 9.65 9 1 -3 259.73 9.59 9 -1 -3 261.81 9.66 9 1 -3 280.43 9.84 -9 -1 3 244.84 9.30 -9 1 3 278.48 9.69 -9 -1 2 1.36 0.90 -9 -1 2 2.15 0.91 9 -1 -2 2.01 0.89 9 1 -2 1.99 0.88 -9 -1 2 1.15 0.82 -9 1 2 2.12 0.87 9 -1 -2 1.82 0.89 9 1 -2 3.00 1.04 9 1 -2 2.16 1.06 -9 -1 1 13.49 1.87 -9 -1 1 8.25 1.52 -9 -1 1 10.67 1.63 -9 1 1 8.21 1.47 9 -1 -1 8.91 1.54 9 1 -1 8.62 1.50 9 1 -1 11.63 1.85 9 -1 -1 6.45 1.32 9 1 -1 8.38 1.53 -9 -1 0 32.41 2.87 -9 -1 0 22.89 2.41 -9 1 0 28.58 2.65 -9 -1 0 27.53 2.65 9 -1 0 27.53 2.60 9 1 0 26.65 2.58 9 -1 0 26.63 2.55 9 1 0 28.17 2.63 9 1 0 26.99 2.73 -9 -1 -1 2.01 0.86 -9 -1 -1 3.78 1.19 9 -1 1 3.98 1.11 9 1 1 3.35 1.00 -9 -1 -1 3.14 1.04 -9 1 -1 4.74 1.12 9 -1 1 3.40 1.04 9 1 1 2.37 0.96 9 1 1 4.53 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-7 4.36 1.02 -9 -1 -7 6.21 1.13 -9 -1 -8 0.27 0.43 -9 1 -8 0.41 0.53 9 -1 8 0.51 0.55 9 1 8 0.75 0.50 -9 -1 -8 0.41 0.51 -9 -1 -8 0.14 0.49 9 1 8 0.37 0.47 9 -1 8 0.25 0.49 9 -1 9 149.76 5.32 9 1 9 135.54 5.14 -9 -1 -9 158.22 5.52 -9 -1 -9 144.64 5.38 9 -1 9 144.52 5.27 9 1 9 140.67 5.20 -9 -1 -9 140.71 5.25 -9 1 -9 152.10 5.43 -9 -1 -10 7.17 0.92 -9 -1 -10 7.49 0.94 -9 -1 -10 7.43 0.92 -9 -1 -11 197.35 5.51 -9 -1 -11 196.29 5.51 -9 -1 -11 192.56 5.40 -9 1 -11 201.84 5.54 -9 2 11 64.61 2.50 -9 -2 11 64.16 2.59 -9 -2 11 67.24 2.61 -9 2 10 43.17 1.86 -9 -2 10 36.18 1.70 -9 -2 10 39.62 2.18 -9 2 10 41.58 2.14 -9 2 10 42.50 1.85 -9 -2 10 41.64 2.23 9 2 -10 41.24 2.16 -9 2 9 167.99 5.17 -9 -2 9 153.01 5.15 -9 -2 9 169.62 5.86 -9 2 9 171.01 5.74 -9 2 9 169.59 5.22 9 2 -9 174.73 5.89 -9 -2 9 168.08 5.85 9 2 -8 12.04 1.49 -9 -2 8 12.13 1.45 -9 2 8 10.34 1.08 -9 -2 8 11.13 1.41 -9 2 8 10.03 1.06 -9 2 8 12.44 1.37 -9 -2 8 10.92 1.22 9 -2 -8 11.27 1.33 9 -2 -8 11.68 1.31 9 2 -7 232.68 8.18 9 2 -7 239.30 8.40 -9 -2 7 232.05 7.96 -9 -2 7 244.23 8.10 -9 2 7 242.82 7.22 9 -2 -7 230.58 7.82 9 -2 -7 238.52 7.89 -9 2 7 239.01 7.20 -9 -2 7 220.00 7.57 9 2 -6 0.19 0.58 -9 -2 6 0.45 0.63 -9 -2 6 0.61 0.59 9 -2 -6 1.01 0.67 -9 -2 6 0.67 0.59 -9 2 6 0.91 0.55 -9 2 6 1.33 0.55 9 -2 -6 1.31 0.71 9 2 -5 1.41 0.93 9 2 -5 2.06 0.88 -9 -2 5 2.09 0.73 -9 -2 5 2.60 0.84 -9 2 5 2.33 0.83 9 -2 -5 1.08 0.62 -9 -2 5 0.86 0.58 -9 2 5 1.45 0.67 -9 2 5 3.82 0.78 -9 2 5 2.80 0.70 9 -2 -5 2.93 0.85 9 2 -4 3.47 1.20 9 2 -4 3.97 1.12 9 -2 -4 2.24 0.82 9 2 -4 3.15 0.90 -9 -2 4 3.86 1.00 -9 -2 4 4.07 1.03 -9 2 4 4.33 1.05 -9 -2 4 4.05 1.02 -9 2 4 3.65 0.95 -9 2 4 2.80 0.71 -9 2 4 3.50 0.77 9 -2 -4 3.54 0.93 9 2 -4 4.28 1.03 -9 -2 3 107.34 5.23 -9 2 3 122.19 5.84 -9 -2 3 119.94 5.48 -9 -2 3 108.85 5.02 -9 2 3 116.58 5.17 9 2 -3 105.77 5.33 9 -2 -3 115.18 5.27 9 2 -3 104.52 5.04 9 -2 -3 107.63 5.12 9 2 -3 116.26 5.26 -9 -2 2 39.74 3.01 -9 2 2 37.39 3.20 -9 -2 2 39.84 2.84 -9 2 2 38.55 2.83 -9 -2 2 33.10 2.77 9 2 -2 31.71 2.75 9 2 -2 38.39 3.31 9 -2 -2 30.89 2.60 9 2 -2 36.15 2.79 9 -2 -2 36.95 2.80 9 2 -2 35.93 2.76 -9 -2 1 152.16 6.52 -9 -2 1 153.99 6.53 -9 -2 1 148.62 6.16 -9 2 1 146.88 6.16 9 2 -1 148.65 6.32 9 2 -1 156.17 7.07 9 -2 -1 149.74 6.28 9 2 -1 149.64 6.26 9 -2 -1 146.94 6.23 9 2 -1 148.73 6.25 -9 -2 0 31.47 2.73 -9 2 0 29.42 2.82 -9 -2 0 27.91 2.60 -9 -2 0 28.66 2.49 -9 2 0 30.63 2.55 9 2 0 29.84 2.80 9 2 0 29.21 2.50 9 -2 0 30.98 2.60 9 2 0 28.22 2.48 9 -2 0 28.58 2.51 -9 -2 -1 252.25 8.82 -9 -2 -1 230.93 8.60 -9 2 -1 253.10 9.21 -9 -2 -1 219.15 8.11 -9 2 -1 239.51 8.37 9 2 1 231.98 8.74 9 2 1 221.31 8.15 9 -2 1 233.09 8.34 9 2 1 219.89 8.16 9 -2 1 227.20 8.26 -9 -2 -2 0.37 0.76 -9 -2 -2 0.36 0.73 -9 2 -2 0.78 0.61 9 -2 2 0.16 0.75 9 2 2 0.63 0.77 -9 -2 -2 0.78 0.67 -9 2 -2 0.32 0.65 9 -2 2 0.32 0.75 9 2 2 0.47 0.69 -9 -2 -3 32.82 2.73 9 2 3 31.21 2.20 -9 2 -3 44.01 3.09 -9 -2 -3 31.95 2.54 -9 2 -3 30.97 2.53 9 -2 3 36.24 2.67 9 2 3 34.66 2.59 9 -2 3 33.70 2.56 9 2 3 32.88 2.53 -9 -2 -3 40.06 3.01 -9 -2 -4 10.72 1.55 -9 -2 -4 7.38 1.40 9 2 4 9.71 1.26 -9 2 -4 8.86 1.32 9 -2 4 8.47 1.28 -9 -2 -4 5.94 1.12 -9 2 -4 10.01 1.42 9 -2 4 10.35 1.41 -9 -2 -5 112.36 5.20 9 2 5 116.18 4.55 -9 2 -5 119.09 4.88 -9 -2 -5 103.70 4.72 9 2 5 122.00 5.06 9 -2 5 108.91 4.79 9 -2 5 115.06 4.89 -9 -2 -5 118.08 5.32 -9 -2 -6 1.97 0.80 -9 -2 -6 1.06 0.72 9 2 6 2.00 0.62 9 2 6 1.98 0.88 9 -2 6 2.43 0.76 -9 -2 -6 1.70 0.70 9 -2 6 1.33 0.70 -9 -2 -7 400.12 11.32 9 2 7 356.90 10.15 -9 -2 -7 359.61 10.41 9 2 7 387.90 10.70 9 -2 7 358.46 10.41 -9 -2 -7 393.86 11.25 9 -2 7 371.70 10.49 -9 -2 -8 28.21 2.08 -9 -2 -8 26.06 1.72 9 2 8 32.98 2.00 -9 -2 -8 28.56 2.09 -9 -2 -9 46.83 2.46 -9 -2 -9 41.34 1.84 9 2 9 45.28 2.16 -9 -2 -10 1.98 0.47 -9 -2 -10 2.42 0.52 -9 3 10 22.02 1.14 -9 -3 9 6.86 0.69 -9 3 9 7.25 0.69 -9 -3 9 6.04 0.66 -9 3 9 7.80 0.82 -9 3 9 7.50 0.71 9 3 -9 8.24 0.90 -9 -3 8 19.15 1.37 -9 3 8 16.04 1.17 -9 -3 8 16.57 1.31 -9 3 8 17.04 1.21 -9 3 8 17.41 1.13 -9 3 8 19.29 1.44 9 3 -8 16.89 1.45 -9 3 7 13.98 1.18 -9 -3 7 12.13 1.26 -9 3 7 14.86 1.14 -9 3 7 14.76 1.22 -9 3 7 13.90 1.34 -9 -3 7 12.93 1.30 -9 -3 6 180.20 6.15 -9 3 6 180.76 5.78 -9 -3 6 178.10 6.14 -9 3 6 192.05 5.90 -9 3 6 180.01 5.67 9 3 -6 181.50 6.49 9 3 -5 286.13 9.30 -9 3 5 293.76 8.39 -9 -3 5 293.78 8.97 -9 3 5 298.76 8.52 -9 -3 5 294.25 8.99 -9 3 5 291.68 8.49 -9 3 4 7.21 0.98 -9 3 4 4.95 1.03 9 3 -4 5.06 1.15 -9 3 4 4.60 0.84 -9 3 4 8.17 1.04 -9 -3 4 5.57 1.02 -9 -3 4 5.88 1.08 9 3 -3 297.34 9.72 -9 -3 3 318.73 9.68 -9 3 3 302.04 8.89 -9 3 3 309.02 8.95 -9 3 3 303.10 8.95 -9 -3 3 318.63 9.68 -9 3 3 312.54 10.14 -9 3 2 4.74 0.87 -9 3 2 5.12 1.12 -9 3 2 3.14 0.77 -9 3 2 4.10 0.79 -9 -3 2 5.25 1.05 -9 -3 2 2.79 0.86 -9 3 1 13.16 1.30 9 3 -1 12.23 1.57 -9 3 1 14.71 1.37 -9 3 1 13.31 1.32 -9 -3 1 12.00 1.52 -9 -3 1 11.40 1.48 -9 -3 0 112.17 4.88 -9 3 0 103.37 4.20 9 3 0 105.26 4.21 -9 3 0 117.74 5.44 9 3 0 116.35 4.92 -9 3 0 102.61 4.08 -9 3 0 110.78 4.22 -9 -3 0 103.85 4.77 -9 -3 -1 43.83 2.87 -9 3 -1 38.89 2.34 9 3 1 41.51 2.43 -9 3 -1 42.24 3.04 9 3 1 43.17 2.81 -9 3 -1 46.39 2.40 -9 3 -1 38.31 2.24 -9 -3 -1 48.82 3.01 9 3 2 2.78 0.74 -9 3 -2 5.23 1.03 -9 3 -2 2.46 0.69 9 3 2 1.57 0.92 -9 3 -2 4.33 0.76 -9 3 -2 3.21 0.65 -9 -3 -2 3.34 0.97 -9 -3 -2 3.37 0.96 -9 3 -3 319.96 9.51 9 3 3 370.45 10.56 9 3 3 339.33 9.86 -9 3 -3 379.66 10.90 -9 -3 -3 366.27 10.71 -9 -3 -3 351.81 10.62 9 3 4 5.28 1.05 9 3 4 4.26 0.86 -9 3 -4 5.57 0.95 -9 -3 -4 4.59 0.99 -9 -3 -4 4.05 0.98 -9 3 -4 2.73 0.66 9 3 5 89.18 3.69 9 3 5 104.26 4.17 -9 -3 -5 95.51 4.14 -9 -3 -5 97.49 4.17 9 3 6 1.14 0.60 -9 -3 -6 1.45 0.55 -9 -3 -6 1.34 0.58 9 3 7 14.75 1.26 -9 -3 -7 14.44 1.26 -9 -3 -7 12.69 1.20 -9 -3 -8 5.55 0.69 -9 -3 -8 7.82 0.78 -9 4 6 79.56 2.76 -9 4 6 78.81 2.66 -9 4 6 84.76 2.80 9 4 -6 81.98 2.99 -9 4 5 17.66 1.14 -9 4 5 17.10 1.16 -9 4 5 18.02 1.18 -9 4 4 33.20 1.74 -9 4 4 32.47 1.69 -9 4 4 31.25 1.68 -9 4 3 34.42 1.82 -9 4 3 34.47 1.81 -9 4 3 34.49 1.82 -9 4 2 24.44 1.52 -9 4 2 23.48 1.53 -9 4 2 24.20 1.51 -9 4 1 234.67 6.81 -9 4 1 236.78 6.89 -9 4 1 248.40 6.85 -9 4 0 3.44 0.65 -9 4 0 4.31 0.69 9 4 0 3.28 0.70 -9 4 0 2.47 0.63 -9 4 -1 106.19 3.54 -9 4 -1 97.34 3.57 9 4 1 99.35 3.63 -9 4 -1 103.30 3.51 -9 4 -2 3.79 0.56 -9 4 -2 2.76 0.53 9 4 2 3.84 0.70 -9 4 -2 2.86 0.55 -9 4 -3 5.27 0.57 9 4 3 5.57 0.75 -9 4 -3 6.89 0.63 -9 4 -3 6.12 0.69 -9 4 -4 22.87 1.23 9 4 4 28.99 1.52 9 4 5 51.89 2.01 10 0 -9 0.09 0.31 -10 0 9 0.17 0.26 10 0 -8 155.07 4.82 -10 0 8 146.21 4.88 10 0 -7 0.42 0.46 10 0 -7 0.19 0.48 -10 0 7 0.30 0.43 -10 0 6 153.47 5.48 10 0 -6 153.01 5.66 10 0 -6 146.33 5.52 10 0 -6 140.16 5.44 10 0 -5 0.42 0.62 -10 0 5 0.12 0.48 10 0 -5 0.13 0.49 10 0 -5 0.13 0.49 -10 0 4 66.82 3.47 10 0 -4 65.70 3.55 10 0 -4 69.09 3.60 10 0 -3 -0.14 0.55 -10 0 3 0.68 0.57 10 0 -3 0.43 0.52 -10 0 3 0.12 0.60 -10 0 3 0.12 0.49 10 0 -3 0.16 0.46 10 0 -2 6.87 1.14 -10 0 2 6.32 1.09 10 0 -2 5.00 1.04 -10 0 2 7.50 1.07 -10 0 2 7.57 1.11 10 0 -2 6.28 1.14 10 0 -1 0.29 0.66 10 0 -1 0.15 0.49 -10 0 1 0.14 0.72 -10 0 1 0.12 0.51 -10 0 1 0.99 0.65 10 0 -1 -0.59 0.93 10 0 0 172.16 6.58 10 0 0 177.36 6.65 10 0 0 177.74 6.54 -10 0 0 176.98 6.57 -10 0 -2 327.10 9.97 10 0 2 316.55 9.91 10 0 2 315.49 9.91 -10 0 -3 -0.23 0.38 10 0 3 0.13 0.78 10 0 3 -0.39 0.82 -10 0 -3 -0.66 0.79 -10 0 -4 37.53 2.42 10 0 4 30.93 2.24 10 0 4 32.17 2.26 -10 0 -5 0.22 0.42 -10 0 -6 0.68 0.51 -10 0 -7 0.16 0.37 -10 0 -8 125.06 3.89 -10 -1 9 7.76 0.70 -10 -1 9 7.69 0.70 -10 -1 8 77.19 2.81 -10 1 8 84.12 2.91 -10 1 8 65.51 2.46 10 1 -8 77.81 2.99 10 -1 -8 77.51 2.85 10 -1 -8 63.52 2.72 -10 -1 8 79.75 3.01 -10 -1 8 77.25 2.96 -10 -1 7 4.03 0.73 -10 -1 7 3.54 0.69 -10 -1 7 3.31 0.65 -10 1 7 3.87 0.69 -10 1 7 3.42 0.57 10 -1 -7 2.81 0.65 10 1 -7 2.33 0.65 10 1 -7 3.17 0.66 -10 1 6 8.93 0.96 10 1 -6 9.87 1.21 10 -1 -6 9.07 1.15 -10 -1 6 7.62 1.00 -10 -1 6 6.88 0.99 -10 -1 6 8.89 1.08 -10 1 6 9.28 1.09 10 -1 -5 1.41 0.64 10 1 -5 1.27 0.62 -10 -1 5 0.55 0.59 -10 -1 5 0.22 0.55 -10 -1 5 0.88 0.54 -10 1 5 0.33 0.56 10 -1 -5 1.28 0.58 10 1 -5 1.72 0.71 10 1 -5 0.95 0.61 10 -1 -5 0.35 0.50 10 1 -5 0.35 0.59 -10 -1 4 292.52 8.75 -10 -1 4 271.10 8.60 -10 1 4 285.15 8.72 -10 1 4 281.71 8.84 -10 -1 4 300.61 8.84 10 1 -4 269.58 8.64 10 -1 -4 273.81 8.73 10 1 -4 279.20 8.75 10 -1 -4 282.73 8.81 10 1 -4 271.09 8.70 -10 -1 3 24.00 2.00 -10 -1 3 21.81 1.93 -10 1 3 23.04 1.97 -10 1 3 24.37 2.05 -10 -1 3 22.23 1.95 10 1 -3 24.34 1.96 10 1 -3 20.64 2.03 10 -1 -3 27.05 2.21 10 -1 -3 20.68 1.94 10 1 -3 21.39 1.97 10 -1 -3 22.51 2.01 10 1 -3 21.34 1.96 -10 -1 2 463.54 12.83 -10 -1 2 466.35 12.85 -10 -1 2 453.77 12.76 -10 1 2 453.37 12.77 10 1 -2 452.07 12.67 10 1 -2 449.68 13.29 10 -1 -2 463.01 13.12 10 -1 -2 436.09 12.79 10 -1 -2 439.92 12.82 10 1 -2 451.91 12.86 10 1 -2 445.46 12.82 10 -1 -1 3.92 0.96 10 1 -1 2.13 0.82 -10 -1 1 2.87 0.95 -10 -1 1 2.76 0.87 -10 1 1 5.19 1.03 -10 -1 1 3.63 0.98 -10 1 1 3.93 1.00 10 -1 -1 5.74 1.05 10 1 -1 2.66 0.80 10 -1 -1 2.31 0.84 10 1 -1 3.23 0.94 -10 -1 0 92.67 4.13 -10 -1 0 88.99 4.07 -10 -1 0 77.91 3.85 -10 1 0 90.29 4.08 10 1 0 82.77 3.98 10 1 0 76.96 3.92 -10 1 0 98.64 4.46 10 -1 0 79.92 3.95 10 1 0 77.86 3.90 10 -1 0 73.86 3.82 -10 -1 -1 0.90 0.57 -10 -1 -1 0.78 0.59 -10 1 -1 0.85 0.55 -10 -1 -1 0.38 0.60 -10 1 -1 -0.13 0.60 10 -1 1 -0.13 0.64 10 1 1 0.52 0.56 10 -1 1 0.39 0.51 10 1 1 0.39 0.57 -10 -1 -2 1.99 0.73 -10 -1 -2 1.88 0.66 10 1 2 1.52 0.69 -10 1 -2 2.07 0.66 -10 -1 -2 2.34 0.74 -10 1 -2 1.62 0.67 10 -1 2 1.90 0.73 10 1 2 2.00 0.68 10 -1 2 2.27 0.71 10 1 2 2.49 0.80 -10 -1 -3 34.98 2.33 -10 -1 -3 32.17 2.22 -10 1 -3 31.30 2.21 10 1 3 32.01 2.09 10 -1 3 29.05 2.16 10 1 3 33.09 2.26 10 -1 3 31.21 2.22 10 1 3 27.10 2.09 -10 -1 -3 31.70 2.24 -10 -1 -4 127.24 4.75 10 -1 4 111.18 4.52 10 1 4 116.70 4.59 -10 -1 -4 124.51 4.69 10 -1 4 109.79 4.50 10 1 4 110.98 4.51 -10 -1 -4 125.19 4.67 -10 1 -4 111.90 4.54 10 1 4 116.35 4.29 -10 -1 -5 35.15 2.14 -10 -1 -5 32.99 2.07 -10 1 -5 37.38 2.19 -10 -1 -5 35.53 2.16 -10 -1 -6 39.50 2.10 -10 -1 -6 38.74 2.08 -10 1 -6 39.66 2.13 -10 -1 -6 37.49 2.05 -10 -1 -7 24.25 1.40 -10 -1 -7 22.37 1.37 -10 -1 -7 21.70 1.32 -10 1 -7 20.83 1.33 -10 2 7 8.96 0.83 -10 -2 7 8.51 0.86 10 -2 -7 6.89 0.78 -10 -2 7 8.83 0.89 -10 2 6 190.76 5.77 -10 -2 6 196.26 5.96 -10 -2 6 198.17 5.97 10 2 -6 195.39 5.94 10 -2 -6 178.83 5.94 -10 -2 5 1.54 0.46 -10 -2 5 1.91 0.61 -10 -2 5 2.84 0.69 10 2 -5 2.61 0.69 -10 -2 4 91.96 3.46 -10 -2 4 96.39 3.94 -10 -2 4 104.36 4.07 10 2 -4 100.59 3.96 -10 -2 3 27.90 1.76 -10 -2 3 32.11 2.12 -10 2 3 33.22 2.21 -10 -2 3 34.32 2.19 -10 -2 2 9.63 1.05 -10 -2 2 9.56 1.17 -10 -2 2 10.32 1.23 -10 2 2 9.87 1.26 -10 -2 1 11.49 1.22 -10 -2 1 13.48 1.46 10 2 -1 12.62 1.42 -10 -2 1 14.25 1.48 -10 -2 0 297.26 8.63 10 2 0 321.64 9.18 -10 -2 0 309.79 9.27 -10 -2 0 316.72 9.31 -10 2 0 313.97 9.55 -10 -2 -1 3.04 0.76 -10 -2 -1 3.65 0.88 -10 -2 -1 3.24 0.85 -10 2 -1 3.56 0.82 10 2 1 3.33 0.88 -10 -2 -2 75.77 3.47 -10 -2 -2 77.62 3.47 -10 -2 -2 70.15 2.97 -10 -2 -3 7.80 1.03 -10 -2 -3 7.86 1.07 -10 -2 -3 5.54 0.75 -10 -2 -4 104.82 3.91 10 2 4 99.32 3.66 -10 -2 -4 96.36 3.79 -10 -2 -5 18.82 1.39 10 2 5 17.64 1.28 -10 -2 -5 21.21 1.46 -10 -2 -6 4.50 0.63 10 2 6 4.49 0.60 -10 -2 -6 5.75 0.71 10 -3 -5 5.96 0.64 -10 3 4 63.43 2.45 -10 -3 3 5.63 0.67 -10 -3 3 5.35 0.66 -10 -3 2 66.17 2.59 10 3 -2 62.08 2.45 -10 -3 2 70.69 2.66 10 3 -1 -0.42 0.60 -10 -3 1 -0.51 0.68 -10 -3 1 -0.52 0.63 -10 -3 0 92.93 3.28 10 3 0 89.48 3.20 -10 -3 0 86.19 3.19 10 3 1 5.16 0.74 -10 -3 -1 4.30 0.70 -10 -3 -1 3.71 0.65 -10 -3 -2 42.72 1.93 -10 -3 -2 44.26 1.96 10 3 2 45.95 2.01 10 3 3 11.44 0.91 -11 0 2 -0.20 0.41 -11 0 1 1.80 0.39 -11 0 0 -0.31 0.42 0 0 0 0.00 0.00 TITL Z476101_g in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 1.54184 8.629527 6.384374 16.631885 90.0000 91.7965 90.0000 ZERR 4.00 0.000231 0.000156 0.000397 0.0000 0.0022 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N O Br UNIT 32.00 12.00 16.00 12.00 4.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 SIZE 0.07 0.11 0.21 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 26257 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_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br7 Br 0.10970(2) 0.76225(3) 0.43677(2) 0.02141(11) Uani 1 1 d . . . . . O1 O 0.58170(17) -0.0754(2) 0.62944(8) 0.0206(3) Uani 1 1 d . . . . . O2 O 0.63682(17) 0.0455(3) 0.75871(8) 0.0216(3) Uani 1 1 d . . . . . O5 O 0.32665(18) 0.8057(3) 0.73822(9) 0.0210(3) Uani 1 1 d . . . . . N1 N 0.56664(19) 0.0683(3) 0.67766(9) 0.0172(3) Uani 1 1 d . . . . . N3 N 0.6023(2) 0.2213(3) 0.80299(11) 0.0217(4) Uani 1 1 d . . . . . N4 N 0.4655(2) 0.5341(3) 0.77637(10) 0.0189(3) Uani 1 1 d . . . . . N5 N 0.38312(19) 0.6317(3) 0.72140(10) 0.0169(3) Uani 1 1 d . . . . . C3A C 0.5208(2) 0.3419(3) 0.75353(11) 0.0173(4) Uani 1 1 d . . . . . C5A C 0.3501(2) 0.5533(3) 0.63974(11) 0.0162(4) Uani 1 1 d . . . . . C6 C 0.2599(2) 0.6768(3) 0.58797(12) 0.0181(4) Uani 1 1 d . . . . . H6 H 0.221577 0.809025 0.604425 0.022 Uiso 1 1 calc R U . . . C7 C 0.2278(2) 0.5997(3) 0.51128(11) 0.0177(4) Uani 1 1 d . . . . . C8 C 0.2802(2) 0.4036(3) 0.48663(12) 0.0190(4) Uani 1 1 d . . . . . H8 H 0.253774 0.353481 0.434197 0.023 Uiso 1 1 calc R U . . . C9 C 0.3703(2) 0.2830(3) 0.53858(13) 0.0176(4) Uani 1 1 d . . . . . H9 H 0.407494 0.150355 0.521989 0.021 Uiso 1 1 calc R U . . . C9A C 0.4064(2) 0.3582(3) 0.61609(11) 0.0155(4) Uani 1 1 d . . . . . C9B C 0.4970(2) 0.2521(3) 0.67685(13) 0.0165(4) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br7 0.02355(15) 0.02274(15) 0.01788(15) 0.00433(7) -0.00035(9) 0.00334(8) O1 0.0259(7) 0.0188(7) 0.0172(7) -0.0032(6) 0.0021(5) 0.0033(6) O2 0.0254(7) 0.0238(8) 0.0155(7) -0.0003(6) -0.0036(5) 0.0029(6) O5 0.0241(7) 0.0190(7) 0.0203(7) -0.0071(6) 0.0047(6) 0.0017(6) N1 0.0197(8) 0.0195(8) 0.0124(7) 0.0003(6) 0.0004(6) -0.0001(7) N3 0.0250(9) 0.0225(9) 0.0176(8) -0.0015(7) -0.0018(7) -0.0007(7) N4 0.0213(8) 0.0202(9) 0.0151(7) -0.0020(7) 0.0002(6) -0.0021(7) N5 0.0191(8) 0.0186(8) 0.0131(7) -0.0035(6) 0.0041(6) -0.0018(7) C3A 0.0180(9) 0.0213(10) 0.0126(8) -0.0010(7) 0.0013(7) -0.0024(8) C5A 0.0180(8) 0.0177(9) 0.0132(8) -0.0023(7) 0.0032(7) -0.0033(7) C6 0.0188(9) 0.0180(10) 0.0178(9) -0.0013(8) 0.0044(7) -0.0003(8) C7 0.0196(9) 0.0197(10) 0.0138(9) 0.0036(7) 0.0015(7) 0.0000(8) C8 0.0213(9) 0.0226(10) 0.0131(8) -0.0011(7) 0.0010(7) -0.0001(8) C9 0.0209(9) 0.0178(9) 0.0142(9) -0.0019(7) 0.0026(7) 0.0009(8) C9A 0.0160(8) 0.0178(9) 0.0127(8) -0.0012(7) 0.0027(7) -0.0012(7) C9B 0.0172(9) 0.0175(10) 0.0149(9) -0.0017(7) 0.0024(7) -0.0012(7) 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 0 0 1 0.0327 0 0 -1 0.0327 -1 0 0 0.0544 1 0 0 0.0563 0 1 0 0.1175 0 -1 0 0.0928 1 1 1 0.0848 -1 0 1 0.0495 1 0 1 0.0481 0 1 1 0.0981 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 O2 N1 108.65(15) . . ? O1 N1 C9B 135.70(18) . . ? O1 N1 O2 118.48(16) . . ? C9B N1 O2 105.81(16) . . ? C3A N3 O2 105.22(17) . . ? N5 N4 C3A 114.88(16) . . ? O5 N5 N4 118.56(16) . . ? O5 N5 C5A 116.43(17) . . ? N4 N5 C5A 125.02(17) . . ? N3 C3A N4 122.23(18) . . ? N3 C3A C9B 112.86(19) . . ? N4 C3A C9B 124.91(19) . . ? C6 C5A C9A 121.64(18) . . ? C6 C5A N5 118.01(18) . . ? C9A C5A N5 120.34(18) . . ? C7 C6 C5A 117.44(19) . . ? C7 C6 H6 121.3 . . ? C5A C6 H6 121.3 . . ? C6 C7 C8 122.08(19) . . ? C6 C7 Br7 119.73(16) . . ? C8 C7 Br7 118.19(15) . . ? C9 C8 C7 119.85(18) . . ? C9 C8 H8 120.1 . . ? C7 C8 H8 120.1 . . ? C8 C9 C9A 119.35(19) . . ? C8 C9 H9 120.3 . . ? C9A C9 H9 120.3 . . ? C5A C9A C9 119.63(18) . . ? C5A C9A C9B 114.25(17) . . ? C9 C9A C9B 126.12(19) . . ? N1 C9B C3A 107.45(19) . . ? N1 C9B C9A 131.94(19) . . ? C3A C9B C9A 120.58(18) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br7 C7 1.890(2) . ? O1 N1 1.228(2) . ? O2 N3 1.380(2) . ? O2 N1 1.468(2) . ? O5 N5 1.248(2) . ? N1 C9B 1.318(3) . ? N3 C3A 1.314(3) . ? N4 N5 1.300(2) . ? N4 C3A 1.374(3) . ? N5 C5A 1.467(2) . ? C3A C9B 1.407(3) . ? C5A C6 1.388(3) . ? C5A C9A 1.399(3) . ? C6 C7 1.387(3) . ? C6 H6 0.9500 . ? C7 C8 1.396(3) . ? C8 C9 1.379(3) . ? C8 H8 0.9500 . ? C9 C9A 1.401(3) . ? C9 H9 0.9500 . ? C9A C9B 1.429(3) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3 O2 N1 O1 -178.45(16) . . . . ? N3 O2 N1 C9B 0.7(2) . . . . ? N1 O2 N3 C3A -0.8(2) . . . . ? C3A N4 N5 O5 178.75(17) . . . . ? C3A N4 N5 C5A -1.2(3) . . . . ? O2 N3 C3A N4 -179.64(17) . . . . ? O2 N3 C3A C9B 0.7(2) . . . . ? N5 N4 C3A N3 -178.08(18) . . . . ? N5 N4 C3A C9B 1.5(3) . . . . ? O5 N5 C5A C6 0.1(3) . . . . ? N4 N5 C5A C6 180.00(18) . . . . ? O5 N5 C5A C9A -178.91(17) . . . . ? N4 N5 C5A C9A 1.0(3) . . . . ? C9A C5A C6 C7 -0.2(3) . . . . ? N5 C5A C6 C7 -179.18(17) . . . . ? C5A C6 C7 C8 1.5(3) . . . . ? C5A C6 C7 Br7 -178.54(14) . . . . ? C6 C7 C8 C9 -1.8(3) . . . . ? Br7 C7 C8 C9 178.20(15) . . . . ? C7 C8 C9 C9A 0.8(3) . . . . ? C6 C5A C9A C9 -0.7(3) . . . . ? N5 C5A C9A C9 178.27(17) . . . . ? C6 C5A C9A C9B -179.92(18) . . . . ? N5 C5A C9A C9B -1.0(3) . . . . ? C8 C9 C9A C5A 0.3(3) . . . . ? C8 C9 C9A C9B 179.50(19) . . . . ? O1 N1 C9B C3A 178.7(2) . . . . ? O2 N1 C9B C3A -0.3(2) . . . . ? O1 N1 C9B C9A 0.7(4) . . . . ? O2 N1 C9B C9A -178.2(2) . . . . ? N3 C3A C9B N1 -0.3(2) . . . . ? N4 C3A C9B N1 -179.93(18) . . . . ? N3 C3A C9B C9A 177.96(18) . . . . ? N4 C3A C9B C9A -1.7(3) . . . . ? C5A C9A C9B N1 179.1(2) . . . . ? C9 C9A C9B N1 -0.1(4) . . . . ? C5A C9A C9B C3A 1.3(3) . . . . ? C9 C9A C9B C3A -177.89(19) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0.0003 -0.0001 0.9995 -0.0344 0.0446 0.0735 -0.0003 0.0001 -0.9995 0.0344 -0.0446 -0.0735 -0.9990 -0.0005 0.0007 0.1656 0.0548 0.0372 0.9990 0.0005 -0.0007 -0.1656 -0.0548 -0.0372 -0.0010 0.9989 0.0013 0.0346 -0.1965 0.1354 0.0010 -0.9989 -0.0013 -0.0346 0.1965 -0.1354 0.9983 0.9993 1.0001 -0.1655 -0.2068 0.1717 -0.9987 -0.0006 1.0002 0.1312 0.0994 0.1107 0.9993 0.0004 0.9988 -0.2001 -0.0103 0.0364 -0.0006 0.9988 1.0008 0.0002 -0.1519 0.2089