#------------------------------------------------------------------------------ #$Date: 2025-01-18 01:05:02 +0200 (Sat, 18 Jan 2025) $ #$Revision: 297368 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573711.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_1573711 _journal_paper_doi 10.1039/D4SC08530B _chemical_formula_moiety 'C12 H11 N3 O S' _chemical_formula_sum 'C12 H11 N3 O S' _chemical_formula_weight 245.30 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_method ;FinalCif V137 by Daniel Kratzert, Freiburg 2024, https://dkratzert.de/finalcif.html ; _audit_update_record ; 2024-05-24 deposited with the CCDC. 2025-01-09 downloaded from the CCDC. ; _cell_angle_alpha 70.013(9) _cell_angle_beta 83.399(9) _cell_angle_gamma 88.167(8) _cell_formula_units_Z 2 _cell_length_a 5.823(2) _cell_length_b 9.744(4) _cell_length_c 11.011(4) _cell_measurement_reflns_used 9990 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 31.528 _cell_measurement_theta_min 2.4225 _cell_volume 583.2(4) _computing_cell_refinement 'SAINT V8.40B' _computing_data_collection 'Bruker BIS 2018.9.0.3/05-Dec-2018 and APEX5_2023.9-2' _computing_data_reduction 'SAINT V8.40B' _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100(2) _diffrn_detector CCD _diffrn_detector_area_resol_mean 8.3 _diffrn_detector_type 'Bruker APEXII' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX2 QUAZAR' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0358 _diffrn_reflns_av_unetI/netI 0.0199 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 34462 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.603 _diffrn_reflns_theta_min 1.980 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 0.6 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.263 _exptl_absorpt_correction_T_max 0.7462 _exptl_absorpt_correction_T_min 0.7145 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.397 _exptl_crystal_description block _exptl_crystal_F_000 256 _exptl_crystal_recrystallization_method 'Crystals were obtained at room temperature from a mixture of dichloromethane and ethanol by slow solvent evaporation.' _exptl_crystal_size_max 0.747 _exptl_crystal_size_mid 0.387 _exptl_crystal_size_min 0.140 _refine_diff_density_max 0.466 _refine_diff_density_min -0.216 _refine_diff_density_rms 0.049 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 206 _refine_ls_number_reflns 3908 _refine_ls_number_restraints 259 _refine_ls_restrained_S_all 1.048 _refine_ls_R_factor_all 0.0359 _refine_ls_R_factor_gt 0.0319 _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^)+(0.0426P)^2^+0.1615P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0853 _refine_ls_wR_factor_ref 0.0874 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3506 _reflns_number_total 3908 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc08530b2.cif _cod_data_source_block Eisenreich_TSC_20_a _cod_original_cell_volume 583.3(4) _cod_database_code 1573711 _shelx_shelxl_version_number 2019/3 _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 0.828 _shelx_estimated_absorpt_t_max 0.964 _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _shelx_res_file ; TITL Eisenreich_TSC_20_a.res in P-1 Eisenreich_TSC_20_a.res created by SHELXL-2019/3 at 12:06:19 on 12-May-2024 REM Old TITL Eisenreich_TSC_20 in P-1 REM SHELXT solution in P-1: R1 0.118, Rweak 0.007, Alpha 0.048 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C13 N3 S CELL 0.71073 5.8232 9.7445 11.0114 70.013 83.399 88.167 ZERR 2.000 0.0023 0.0039 0.0042 0.009 0.009 0.008 LATT 1 SFAC C H N O S UNIT 24 22 6 2 2 DFIX 0.90 N1 H1n DANG 1.81 C1 H1n DANG 1.87 C2 H1n DFIX 0.90 N2 H2n DANG 1.85 N3 H2n DANG 1.83 C1 H2n SADI C8 C4_1 C8 C4_2 RIGU 0.002 0.002 O1_1 C1_1 C2_1 C3_1 C4_1 O1_2 C1_2 C2_2 C3_2 C4_2 SIMU 0.02 0.04 2 O1_1 C1_1 C2_1 C3_1 C4_1 O1_2 C1_2 C2_2 C3_2 C4_2 REM EADP C4_1 C4_2 REM EXYZ C4_1 C4_2 REM Restraints for Fragment furan, Furan, Furfuran, Oxole, C4H4O from: REM CCDC FURANE10. Please cite https://doi.org/10.1107/S1600576718004508 REM HFIX_FURA 43 C1 > C4 RIGU_FURA O1 > C4 SIMU_FURA O1 > C4 SADI_FURA O1 C1 O1 C4 SADI_FURA C1 C2 C3 C4 SADI_FURA C2 C3 SADI_FURA 0.04 O1 C3 O1 C2 SADI_FURA 0.04 C1 C3 C2 C4 SADI_FURA 0.04 C1 C4 FLAT_FURA O1 > C4 SAME_FURA O1 > C4 SIMU 0.04 0.08 1 TEMP -173.140 SIZE 0.14 0.387 0.747 L.S. 10 BOND $H CONF MORE -1 HTAB LIST 4 ACTA FMAP 2 PLAN 20 WGHT 0.042600 0.161500 FVAR 1.01932 0.59517 S1 5 -0.011631 0.383032 0.860414 11.00000 0.01568 0.02291 = 0.01940 -0.01229 0.00198 -0.00447 N1 3 0.421111 0.445297 0.738016 11.00000 0.01396 0.01897 = 0.02058 -0.01179 0.00141 -0.00346 REM HFIX R2N-H H1N 2 0.545019 0.488301 0.732200 11.00000 -1.20000 N2 3 0.293177 0.568055 0.875559 11.00000 0.01730 0.01788 = 0.01815 -0.01024 0.00169 -0.00326 REM HFIX R2N-H H2N 2 0.196214 0.578943 0.935771 11.00000 -1.20000 N3 3 0.497521 0.645216 0.836944 11.00000 0.01689 0.01497 = 0.01707 -0.00645 -0.00182 -0.00230 C1 1 0.247916 0.468391 0.820427 11.00000 0.01608 0.01417 = 0.01407 -0.00567 -0.00183 0.00019 C2 1 0.413236 0.358444 0.657794 11.00000 0.01560 0.01442 = 0.01467 -0.00636 0.00077 -0.00244 C3 1 0.232923 0.370781 0.581951 11.00000 0.01734 0.01929 = 0.01557 -0.00654 -0.00154 0.00126 AFIX 43 H3 2 0.107091 0.433886 0.586793 11.00000 -1.20000 AFIX 0 C4 1 0.238287 0.290031 0.498994 11.00000 0.02092 0.02439 = 0.01585 -0.00837 -0.00329 -0.00184 AFIX 43 H4 2 0.115388 0.298028 0.447266 11.00000 -1.20000 AFIX 0 C5 1 0.422462 0.197667 0.491319 11.00000 0.02482 0.01960 = 0.01751 -0.01001 0.00027 -0.00355 AFIX 43 H5 2 0.425321 0.142677 0.434646 11.00000 -1.20000 AFIX 0 C6 1 0.601896 0.186302 0.566863 11.00000 0.02054 0.01994 = 0.02400 -0.01231 -0.00139 0.00211 AFIX 43 H6 2 0.727747 0.123283 0.561801 11.00000 -1.20000 AFIX 0 C7 1 0.598587 0.266880 0.650217 11.00000 0.01693 0.01967 = 0.02174 -0.01060 -0.00384 0.00127 AFIX 43 H7 2 0.722084 0.259282 0.701470 11.00000 -1.20000 AFIX 0 C8 1 0.524089 0.742306 0.889773 11.00000 0.01987 0.01664 = 0.01677 -0.00764 -0.00174 -0.00052 AFIX 43 H8 2 0.408591 0.751166 0.954946 11.00000 -1.20000 AFIX 0 RESI FURA 1 PART 1 21 O1 4 0.889992 0.817642 0.760428 21.00000 0.01723 0.02147 = 0.02762 -0.01195 -0.00011 -0.00394 C1 1 1.057672 0.919958 0.743286 21.00000 0.01985 0.01900 = 0.03243 -0.00743 -0.00345 -0.00300 AFIX 43 H1 2 1.195877 0.931366 0.685686 21.00000 -1.20000 AFIX 0 C2 1 1.001717 1.002216 0.818395 21.00000 0.02328 0.01812 = 0.03226 -0.00778 -0.00894 -0.00490 AFIX 43 H2 2 1.090004 1.080525 0.822480 21.00000 -1.20000 AFIX 0 C3 1 0.784819 0.949375 0.890567 21.00000 0.03005 0.01770 = 0.02650 -0.01185 -0.00851 -0.00348 AFIX 43 H3 2 0.699976 0.984947 0.952499 21.00000 -1.20000 AFIX 0 C4 1 0.723497 0.837969 0.853166 21.00000 0.01720 0.01374 = 0.01740 -0.00684 -0.00062 0.00010 PART 0 RESI 0 RESI FURA 2 PART 2 -21 O1 4 0.740410 0.936511 0.903653 -21.00000 0.02308 0.01599 = 0.03145 -0.01175 -0.00723 -0.00388 C1 1 0.946353 1.007823 0.855703 -21.00000 0.02498 0.01640 = 0.03039 -0.00756 -0.00965 -0.00175 AFIX 43 H1 2 0.996973 1.087864 0.876714 -21.00000 -1.20000 AFIX 0 C2 1 1.067077 0.949409 0.775017 -21.00000 0.02229 0.01919 = 0.02610 -0.00503 -0.00585 -0.00585 AFIX 43 H2 2 1.215175 0.980229 0.729040 -21.00000 -1.20000 AFIX 0 C3 1 0.931328 0.831792 0.770938 -21.00000 0.01926 0.02232 = 0.01692 -0.00625 -0.00645 0.00032 AFIX 43 H3 2 0.972286 0.769256 0.722111 -21.00000 -1.20000 AFIX 0 C4 1 0.734574 0.826525 0.849391 -21.00000 0.02573 0.01191 = 0.01722 -0.00962 -0.01031 0.00208 PART 0 RESI 0 HKLF 4 REM Eisenreich_TSC_20_a.res in P-1 REM wR2 = 0.0874, GooF = S = 1.072, Restrained GooF = 1.048 for all data REM R1 = 0.0319 for 3506 Fo > 4sig(Fo) and 0.0359 for all 3908 data REM 206 parameters refined using 259 restraints END WGHT 0.0426 0.1614 REM Instructions for potential hydrogen bonds HTAB N1 N3 EQIV $1 -x, -y+1, -z+2 HTAB N2 S1_$1 EQIV $2 x+1, y, z HTAB C7 S1_$2 HTAB C8 S1_$1 EQIV $3 x+1, y+1, z HTAB C1_2 S1_$3 REM Highest difference peak 0.466, deepest hole -0.216, 1-sigma level 0.049 Q1 1 0.5131 0.3207 0.6460 11.00000 0.05 0.47 Q2 1 0.2417 0.3298 0.5463 11.00000 0.05 0.44 Q3 1 0.6281 0.7880 0.8684 11.00000 0.05 0.41 Q4 1 0.3234 0.2380 0.5006 11.00000 0.05 0.40 Q5 1 0.3276 0.3625 0.6247 11.00000 0.05 0.40 Q6 1 0.5896 0.2355 0.5998 11.00000 0.05 0.39 Q7 1 0.2698 0.5275 0.8486 11.00000 0.05 0.36 Q8 1 0.4984 0.1858 0.5421 11.00000 0.05 0.35 Q9 1 0.3342 0.4538 0.7763 11.00000 0.05 0.34 Q10 1 0.4133 0.3988 0.6976 11.00000 0.05 0.33 Q11 1 0.1208 0.4340 0.8380 11.00000 0.05 0.32 Q12 1 0.5161 0.6943 0.8595 11.00000 0.05 0.30 Q13 1 0.3881 0.6046 0.8598 11.00000 0.05 0.26 Q14 1 0.7270 0.8777 0.8769 11.00000 0.05 0.21 Q15 1 0.5909 0.6198 0.7994 11.00000 0.05 0.21 Q16 1 0.0038 0.3597 0.9430 11.00000 0.05 0.20 Q17 1 -0.0322 0.2973 0.8524 11.00000 0.05 0.19 Q18 1 -0.0945 0.4380 0.8791 11.00000 0.05 0.18 Q19 1 0.8211 0.8078 0.8182 11.00000 0.05 0.18 Q20 1 0.2016 0.2973 0.4758 11.00000 0.05 0.17 ; _shelx_res_checksum 92264 _shelx_hkl_file ; -1 0 0 118.49 3.50 -1 0 0 115.89 3.40 -1 0 0 116.99 3.60 -1 0 0 116.89 3.50 -1 0 0 119.69 3.40 -1 0 0 116.39 3.00 1 0 0 111.39 3.40 1 0 0 117.19 3.30 1 0 0 119.29 3.70 1 0 0 116.09 3.20 1 0 0 115.09 3.00 1 0 0 119.29 3.50 1 0 0 116.49 3.40 -2 0 0 712.63 15.70 -2 0 0 733.23 16.10 -2 0 0 724.23 15.80 -2 0 0 700.83 15.50 -2 0 0 720.33 15.50 -2 0 0 698.53 14.40 -2 0 0 702.43 16.20 2 0 0 735.23 15.90 2 0 0 721.43 15.60 2 0 0 731.23 15.80 2 0 0 735.63 16.40 2 0 0 724.23 15.20 2 0 0 707.03 15.30 2 0 0 716.83 14.40 -3 0 0 243.78 8.00 -3 0 0 249.08 8.40 -3 0 0 251.87 8.80 -3 0 0 224.78 8.60 -3 0 0 247.18 8.20 -3 0 0 249.08 8.50 -3 0 0 247.38 6.80 3 0 0 244.08 6.90 3 0 0 241.18 8.00 3 0 0 250.87 7.80 3 0 0 257.17 8.60 3 0 0 244.78 8.50 3 0 0 235.28 8.90 -4 0 0 924.31 21.10 -4 0 0 875.51 21.00 -4 0 0 845.72 22.60 -4 0 0 845.22 21.70 -4 0 0 899.41 21.60 -4 0 0 875.21 21.60 -4 0 0 878.21 22.60 4 0 0 887.51 22.20 4 0 0 917.51 21.30 4 0 0 878.31 18.70 4 0 0 855.31 23.00 4 0 0 870.91 22.00 4 0 0 853.81 20.90 -5 0 0 213.68 9.50 -5 0 0 224.08 10.80 -5 0 0 211.88 9.10 -5 0 0 229.28 10.10 -5 0 0 219.18 9.10 -5 0 0 215.08 9.50 -5 0 0 232.28 10.80 5 0 0 232.38 9.50 5 0 0 220.38 10.20 5 0 0 213.28 9.20 5 0 0 219.68 10.20 -6 0 0 84.09 8.50 -6 0 0 73.59 7.80 -6 0 0 85.69 7.90 -6 0 0 85.89 6.40 6 0 0 90.09 9.30 6 0 0 72.89 7.60 6 0 0 80.79 8.10 6 0 0 91.89 6.50 -7 0 0 87.99 9.50 -7 0 0 83.09 9.20 -7 0 0 99.59 9.40 7 0 0 86.39 9.10 7 0 0 101.99 10.90 7 0 0 94.39 9.70 7 0 0 97.39 7.30 -8 0 0 96.99 10.00 -8 0 0 71.79 9.40 8 0 0 77.89 9.70 8 0 0 90.49 10.30 8 0 0 72.79 10.00 8 -1 0 122.69 10.10 8 -1 0 119.09 12.70 -8 1 0 126.49 12.70 -8 1 0 132.99 9.90 7 -1 0 171.28 11.70 7 -1 0 171.88 10.00 7 -1 0 180.78 10.90 7 -1 0 156.88 10.20 -7 1 0 165.58 11.40 -7 1 0 170.18 11.40 -7 1 0 164.08 10.10 6 -1 0 131.99 8.40 6 -1 0 121.29 9.00 6 -1 0 133.39 8.40 6 -1 0 129.69 8.00 -6 1 0 135.99 9.20 -6 1 0 148.79 9.70 -6 1 0 119.39 7.70 -6 1 0 118.09 7.90 5 -1 0 0.40 1.10 5 -1 0 0.50 1.00 5 -1 0 0.90 1.40 5 -1 0 0.80 1.20 5 -1 0 0.50 0.80 -5 1 0 0.70 1.10 -5 1 0 -0.80 1.20 -5 1 0 -0.30 1.30 -5 1 0 1.30 1.50 -5 1 0 0.50 1.00 -5 1 0 -0.30 0.80 -5 1 0 -0.60 1.00 4 -1 0 455.45 12.90 4 -1 0 498.45 14.50 4 -1 0 491.15 14.70 4 -1 0 519.75 13.20 4 -1 0 491.05 14.30 -4 1 0 500.55 15.60 -4 1 0 523.15 13.40 -4 1 0 498.15 13.60 -4 1 0 514.35 14.70 -4 1 0 520.55 13.30 -4 1 0 500.85 14.80 -4 1 0 497.75 15.10 -4 1 0 495.85 15.90 3 -1 0 120.99 5.40 3 -1 0 116.09 4.50 3 -1 0 125.69 6.20 3 -1 0 122.39 5.30 3 -1 0 118.99 5.30 3 -1 0 120.89 5.10 -3 1 0 119.89 5.00 -3 1 0 120.09 4.90 -3 1 0 120.69 5.40 -3 1 0 118.09 5.60 -3 1 0 120.79 5.80 -3 1 0 109.39 5.90 -3 1 0 120.99 4.70 -3 1 0 129.79 6.10 2 -1 0 -0.30 0.30 2 -1 0 0.00 0.40 2 -1 0 0.80 0.40 2 -1 0 -0.30 0.50 2 -1 0 0.30 0.50 2 -1 0 0.80 0.50 -2 1 0 0.50 0.60 -2 1 0 0.60 0.40 -2 1 0 0.50 0.50 -2 1 0 0.40 0.50 -2 1 0 0.60 0.60 -2 1 0 0.30 0.40 -2 1 0 0.40 0.60 1 -1 0 2629.34 46.30 1 -1 0 2613.14 46.00 1 -1 0 2568.14 46.90 1 -1 0 2635.44 47.60 -1 1 0 2576.94 45.70 -1 1 0 2659.63 45.80 -1 1 0 2635.04 47.60 -1 1 0 2687.03 47.30 -1 1 0 2676.73 46.50 -1 1 0 2655.53 47.70 -1 1 0 2688.53 47.40 0 -1 0 1080.29 19.20 0 -1 0 1078.79 19.20 0 1 0 1069.99 19.50 0 1 0 1070.69 19.20 0 1 0 1064.49 19.30 0 1 0 1106.29 19.20 0 1 0 1060.69 19.30 0 1 0 1076.29 19.20 0 1 0 1070.29 19.00 0 1 0 1046.40 19.20 0 1 0 1074.09 19.50 0 1 0 1058.39 19.40 0 1 0 1079.99 18.90 -1 -1 0 49.80 2.50 -1 -1 0 44.00 1.90 -1 -1 0 49.99 2.20 -1 -1 0 50.99 2.60 -1 -1 0 48.40 1.90 -1 -1 0 47.70 2.40 -1 -1 0 48.40 1.60 1 1 0 49.40 2.50 1 1 0 44.50 2.30 1 1 0 49.00 1.90 1 1 0 53.19 2.50 1 1 0 49.99 1.80 1 1 0 48.50 2.20 1 1 0 50.69 2.50 1 1 0 52.09 2.40 -2 -1 0 177.18 5.90 -2 -1 0 181.58 5.20 -2 -1 0 170.08 6.20 -2 -1 0 168.78 6.50 -2 -1 0 180.88 5.90 -2 -1 0 183.98 6.10 2 1 0 174.88 7.00 2 1 0 181.88 6.30 2 1 0 184.58 5.60 2 1 0 186.78 6.50 2 1 0 188.18 5.40 2 1 0 181.58 6.60 2 1 0 173.38 6.30 2 1 0 184.78 3.90 -3 -1 0 4.20 1.20 -3 -1 0 6.00 1.70 -3 -1 0 4.50 1.30 -3 -1 0 3.60 1.30 -3 -1 0 5.20 1.40 -3 -1 0 5.90 1.50 3 1 0 4.50 1.50 3 1 0 2.20 1.00 3 1 0 5.60 1.50 3 1 0 5.20 0.80 3 1 0 3.10 1.30 3 1 0 4.20 1.10 -4 -1 0 29.50 3.80 -4 -1 0 25.90 3.60 -4 -1 0 30.50 3.80 -4 -1 0 29.40 3.80 -4 -1 0 28.10 3.30 -4 -1 0 27.10 3.90 4 1 0 27.50 3.20 4 1 0 23.00 3.40 4 1 0 25.50 1.60 4 1 0 28.80 4.10 4 1 0 27.00 3.70 4 1 0 27.10 3.80 -5 -1 0 266.47 11.20 -5 -1 0 259.77 11.50 -5 -1 0 253.57 11.20 -5 -1 0 273.37 10.90 -5 -1 0 271.07 10.20 -5 -1 0 243.08 11.10 5 1 0 266.27 11.40 5 1 0 277.67 11.30 5 1 0 231.48 11.10 5 1 0 249.48 11.70 5 1 0 264.97 10.10 -6 -1 0 7.00 2.60 -6 -1 0 6.50 2.70 -6 -1 0 5.70 2.40 -6 -1 0 7.60 2.60 -6 -1 0 7.50 2.70 6 1 0 10.00 2.70 6 1 0 6.30 2.60 6 1 0 3.20 2.10 6 1 0 5.80 2.50 6 1 0 4.90 2.50 -7 -1 0 9.40 3.30 -7 -1 0 2.80 2.70 -7 -1 0 7.90 3.00 7 1 0 11.70 3.80 7 1 0 7.50 3.10 7 1 0 8.50 3.60 -8 -1 0 -0.60 2.50 -8 -1 0 1.40 2.10 8 1 0 0.40 2.50 8 1 0 0.50 2.30 8 1 0 -0.40 2.10 8 -2 0 2.60 2.30 8 -2 0 2.60 2.70 8 -2 0 3.30 2.80 -8 2 0 3.40 2.40 -8 2 0 -0.30 2.50 7 -2 0 80.59 8.90 7 -2 0 71.79 9.30 7 -2 0 72.29 8.10 -7 2 0 62.29 6.90 -7 2 0 60.29 8.20 6 -2 0 3.00 2.10 6 -2 0 0.50 1.60 6 -2 0 3.40 2.10 6 -2 0 0.60 1.70 -6 2 0 -0.60 1.00 -6 2 0 4.10 2.60 -6 2 0 2.70 2.10 -6 2 0 3.40 2.00 -6 2 0 -0.20 1.50 5 -2 0 0.30 0.90 5 -2 0 2.00 1.30 5 -2 0 2.10 1.40 5 -2 0 0.80 1.20 5 -2 0 1.60 1.80 -5 2 0 1.60 1.30 -5 2 0 0.90 1.40 -5 2 0 0.50 1.50 -5 2 0 0.30 1.40 -5 2 0 0.00 0.80 -5 2 0 0.10 1.20 -5 2 0 0.40 0.80 4 -2 0 525.95 15.10 4 -2 0 529.75 14.70 4 -2 0 503.55 14.30 4 -2 0 510.95 16.40 4 -2 0 513.05 14.80 4 -2 0 520.85 11.80 -4 2 0 526.85 16.40 -4 2 0 502.65 15.80 -4 2 0 495.25 16.00 -4 2 0 494.95 14.30 -4 2 0 534.45 16.80 -4 2 0 523.85 12.50 -4 2 0 509.75 12.70 -4 2 0 510.45 14.60 3 -2 0 62.79 3.90 3 -2 0 55.59 3.70 3 -2 0 60.49 3.50 3 -2 0 59.99 2.30 3 -2 0 54.09 4.00 3 -2 0 55.59 3.10 3 -2 0 54.29 3.50 -3 2 0 60.59 2.90 -3 2 0 57.29 4.30 -3 2 0 65.49 4.50 -3 2 0 59.69 4.40 -3 2 0 56.99 3.50 -3 2 0 59.99 2.70 -3 2 0 56.29 3.70 -3 2 0 61.59 4.30 2 -2 0 4.30 1.10 2 -2 0 3.90 0.80 2 -2 0 3.60 0.90 2 -2 0 4.00 1.10 -2 2 0 4.00 1.30 -2 2 0 4.90 1.30 -2 2 0 3.20 1.10 -2 2 0 4.40 0.70 -2 2 0 3.00 0.80 -2 2 0 3.50 0.60 -2 2 0 4.00 1.10 -2 2 0 3.70 1.20 1 -2 0 1306.07 25.50 1 -2 0 1303.77 23.70 1 -2 0 1272.87 22.80 1 -2 0 1279.87 22.60 1 -2 0 1295.57 24.50 1 -2 0 1242.08 24.60 -1 2 0 1319.97 23.00 -1 2 0 1256.97 24.70 -1 2 0 1273.37 22.80 -1 2 0 1274.77 25.80 -1 2 0 1310.17 23.50 -1 2 0 1296.47 22.60 -1 2 0 1296.07 25.40 -1 2 0 1281.87 25.40 -1 2 0 1251.17 24.80 0 -2 0 42.20 2.00 0 -2 0 42.20 1.90 0 2 0 41.80 1.90 0 2 0 43.10 2.00 0 2 0 40.30 1.70 0 2 0 40.10 1.90 0 2 0 44.50 2.20 0 2 0 42.90 2.10 0 2 0 36.00 1.90 0 2 0 42.00 2.00 0 2 0 42.30 2.10 0 2 0 42.70 1.80 0 2 0 47.00 2.10 -1 -2 0 1110.59 20.60 -1 -2 0 1113.19 23.00 -1 -2 0 1172.88 21.30 -1 -2 0 1142.69 21.30 -1 -2 0 1162.58 22.10 1 2 0 1142.79 20.40 1 2 0 1122.99 21.20 1 2 0 1127.79 23.40 1 2 0 1084.99 22.90 1 2 0 1130.39 22.10 1 2 0 1157.28 22.10 1 2 0 1120.09 22.70 1 2 0 1156.18 21.30 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30.80 5.40 6 2 0 39.60 6.10 -7 -2 0 19.20 4.60 -7 -2 0 14.90 4.40 -7 -2 0 30.30 5.60 -7 -2 0 23.10 4.90 7 2 0 19.10 4.60 7 2 0 17.50 4.40 7 2 0 22.10 5.20 -8 -2 0 47.70 7.80 -8 -2 0 45.10 7.10 8 2 0 18.80 4.90 8 2 0 25.10 5.80 8 2 0 33.40 6.80 8 -3 0 19.60 5.50 8 -3 0 26.70 5.90 -8 3 0 27.10 6.30 -8 3 0 25.70 4.90 7 -3 0 143.19 9.80 7 -3 0 171.78 10.30 7 -3 0 136.99 10.90 -7 3 0 154.68 9.30 -7 3 0 168.08 11.30 6 -3 0 134.59 10.00 6 -3 0 186.38 10.00 6 -3 0 162.58 8.40 6 -3 0 153.98 10.40 6 -3 0 168.08 9.50 -6 3 0 147.59 9.50 -6 3 0 182.88 9.10 -6 3 0 155.18 10.00 -6 3 0 168.58 10.60 -6 3 0 172.78 11.00 5 -3 0 22.20 3.70 5 -3 0 25.30 3.90 5 -3 0 34.60 5.30 5 -3 0 35.00 4.50 5 -3 0 30.70 3.90 -5 3 0 27.00 4.50 -5 3 0 28.20 4.80 -5 3 0 30.20 3.90 -5 3 0 30.70 5.00 -5 3 0 32.30 4.40 -5 3 0 22.70 4.20 4 -3 0 12.90 2.30 4 -3 0 14.70 2.80 4 -3 0 12.80 2.40 4 -3 0 14.10 3.00 4 -3 0 17.40 3.00 -4 3 0 7.80 2.40 -4 3 0 11.80 2.70 -4 3 0 14.00 3.20 -4 3 0 10.70 2.50 -4 3 0 13.50 3.00 -4 3 0 14.30 1.70 -4 3 0 14.60 1.70 -4 3 0 17.90 2.60 3 -3 0 15.30 2.50 3 -3 0 18.80 2.70 3 -3 0 15.20 1.90 3 -3 0 11.10 1.80 -3 3 0 15.80 1.30 -3 3 0 17.30 1.30 2 -3 0 9.20 1.10 2 -3 0 11.30 1.50 2 -3 0 8.00 1.50 2 -3 0 9.10 1.70 -2 3 0 10.70 1.10 -2 3 0 9.90 1.00 -2 3 0 10.40 1.40 -2 3 0 12.50 2.20 -2 3 0 11.70 2.10 -2 3 0 10.50 2.10 -2 3 0 10.00 1.80 1 -3 0 572.04 10.90 1 -3 0 550.74 12.90 1 -3 0 559.14 12.50 1 -3 0 568.04 12.00 -1 3 0 540.25 12.80 -1 3 0 553.44 11.30 -1 3 0 564.94 11.40 -1 3 0 559.14 12.80 -1 3 0 545.15 14.00 -1 3 0 545.75 14.00 -1 3 0 553.24 13.40 -1 3 0 554.24 13.80 -1 3 0 559.24 11.40 -1 3 0 541.05 11.50 0 -3 0 164.68 5.00 0 -3 0 163.68 5.30 0 -3 0 179.38 5.50 0 3 0 181.18 5.80 0 3 0 169.18 5.30 0 3 0 176.48 5.20 0 3 0 175.88 5.80 0 3 0 164.48 4.70 0 3 0 180.18 5.70 0 3 0 179.88 5.70 0 3 0 174.58 5.50 0 3 0 169.78 5.20 0 3 0 169.58 4.90 0 3 0 160.78 5.20 -1 -3 0 142.09 4.50 -1 -3 0 148.99 4.50 -1 -3 0 154.88 5.90 -1 -3 0 151.38 4.40 -1 -3 0 147.39 5.10 -1 -3 0 142.29 4.50 1 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4.90 4 -4 0 137.49 7.60 4 -4 0 134.59 7.80 4 -4 0 126.89 6.00 4 -4 0 145.19 6.70 4 -4 0 141.59 7.50 -4 4 0 146.99 5.10 -4 4 0 139.39 7.70 -4 4 0 135.09 8.40 -4 4 0 142.09 8.40 -4 4 0 134.09 8.20 -4 4 0 130.19 6.10 -4 4 0 134.79 7.80 3 -4 0 724.33 16.40 3 -4 0 725.03 17.10 3 -4 0 726.03 19.60 3 -4 0 703.33 16.50 3 -4 0 674.13 18.50 -3 4 0 710.33 14.50 -3 4 0 709.43 19.30 -3 4 0 709.23 19.10 -3 4 0 728.63 20.70 -3 4 0 744.83 14.40 -3 4 0 713.43 20.00 -3 4 0 698.13 20.20 -3 4 0 711.03 16.40 2 -4 0 278.67 9.20 2 -4 0 278.07 6.70 2 -4 0 247.28 9.70 2 -4 0 275.57 7.80 2 -4 0 287.17 8.90 -2 4 0 273.87 6.70 -2 4 0 277.37 10.30 -2 4 0 277.87 6.90 -2 4 0 265.47 7.30 -2 4 0 275.07 9.80 -2 4 0 272.27 9.20 -2 4 0 287.67 10.60 -2 4 0 269.87 9.80 1 -4 0 231.08 6.80 1 -4 0 227.48 7.50 1 -4 0 231.78 5.70 1 -4 0 215.18 7.00 -1 4 0 225.08 7.20 -1 4 0 222.38 7.30 -1 4 0 216.08 6.30 -1 4 0 228.28 7.70 -1 4 0 231.78 8.40 -1 4 0 226.18 8.40 -1 4 0 225.58 6.50 -1 4 0 229.58 8.20 -1 4 0 227.68 6.50 -1 4 0 221.68 6.60 -1 4 0 220.38 6.00 0 -4 0 228.08 7.00 0 4 0 237.18 7.20 0 4 0 212.58 7.10 0 4 0 218.28 6.20 0 4 0 213.58 7.30 0 4 0 211.88 7.30 0 4 0 214.38 6.30 0 4 0 223.68 7.40 0 4 0 218.58 6.70 0 4 0 217.28 7.40 0 4 0 226.18 7.60 0 4 0 224.78 7.10 0 4 0 219.38 6.70 -1 -4 0 358.66 9.00 -1 -4 0 343.17 8.90 -1 -4 0 341.17 10.70 -1 -4 0 347.37 9.60 -1 -4 0 336.47 8.70 1 4 0 349.77 11.30 1 4 0 347.87 9.10 1 4 0 348.47 8.80 1 4 0 357.46 10.90 1 4 0 362.66 10.00 1 4 0 347.67 9.00 1 4 0 356.16 8.80 1 4 0 330.97 10.30 1 4 0 350.66 11.20 1 4 0 360.26 9.60 1 4 0 358.86 10.00 -2 -4 0 50.69 3.10 -2 -4 0 52.39 3.00 -2 -4 0 55.09 2.50 -2 -4 0 55.99 2.20 -2 -4 0 52.49 5.10 -2 -4 0 56.09 3.70 2 4 0 51.59 5.30 2 4 0 53.99 2.20 2 4 0 58.89 4.20 2 4 0 61.09 4.50 2 4 0 52.99 4.50 2 4 0 53.29 3.00 2 4 0 56.49 3.80 2 4 0 55.29 3.90 -3 -4 0 65.89 5.20 -3 -4 0 62.69 4.50 -3 -4 0 64.49 6.70 -3 -4 0 53.19 3.70 -3 -4 0 62.89 3.00 -3 -4 0 60.49 3.90 3 4 0 57.19 4.70 3 4 0 53.79 3.40 3 4 0 72.19 4.80 3 4 0 55.09 4.40 3 4 0 66.19 6.80 -4 -4 0 148.89 9.30 -4 -4 0 155.98 9.00 -4 -4 0 140.49 7.80 -4 -4 0 167.08 7.60 -4 -4 0 157.78 7.60 4 4 0 157.58 6.80 4 4 0 158.58 9.40 4 4 0 156.78 8.50 4 4 0 162.68 9.70 4 4 0 170.98 8.60 -5 -4 0 10.80 3.20 -5 -4 0 14.50 3.10 -5 -4 0 11.40 3.00 -5 -4 0 11.60 3.00 -5 -4 0 10.30 2.90 5 4 0 16.60 4.10 5 4 0 8.90 2.80 5 4 0 11.80 3.30 5 4 0 10.80 3.00 -6 -4 0 122.39 8.60 -6 -4 0 104.19 7.80 -6 -4 0 114.39 8.60 -6 -4 0 115.29 9.30 -6 -4 0 95.69 9.10 6 4 0 118.09 9.20 6 4 0 121.49 9.50 6 4 0 101.99 10.00 6 4 0 123.19 9.00 -7 -4 0 56.89 8.10 -7 -4 0 50.49 7.10 -7 -4 0 63.99 8.80 7 4 0 55.99 8.00 7 4 0 70.09 9.20 7 4 0 55.09 8.60 7 4 0 49.40 7.90 -8 -4 0 16.70 5.30 -8 -4 0 26.40 5.60 8 4 0 20.90 5.80 8 4 0 19.10 5.50 8 4 0 13.10 4.70 7 -5 0 135.69 11.00 7 -5 0 128.99 9.70 -7 5 0 135.59 10.70 -7 5 0 126.39 12.00 -7 5 0 132.39 8.20 -7 5 0 143.79 10.80 6 -5 0 40.40 5.80 6 -5 0 30.10 5.60 6 -5 0 30.10 5.30 -6 5 0 25.60 3.70 -6 5 0 28.80 5.50 -6 5 0 29.00 5.70 -6 5 0 27.20 5.30 5 -5 0 115.39 8.30 5 -5 0 115.29 7.70 5 -5 0 125.09 7.20 5 -5 0 113.49 7.70 -5 5 0 106.59 6.00 -5 5 0 112.89 8.10 -5 5 0 109.89 7.60 -5 5 0 127.59 9.10 -5 5 0 121.39 8.80 -5 5 0 129.19 9.20 4 -5 0 5.40 1.50 4 -5 0 3.50 1.60 4 -5 0 3.90 1.60 4 -5 0 2.20 1.70 4 -5 0 6.30 2.30 -4 5 0 6.10 1.70 -4 5 0 4.30 2.10 -4 5 0 8.70 2.40 -4 5 0 2.50 1.90 -4 5 0 1.70 1.50 -4 5 0 3.20 2.00 3 -5 0 143.49 6.20 3 -5 0 129.39 6.90 3 -5 0 136.29 7.00 3 -5 0 123.69 7.40 3 -5 0 147.19 5.70 -3 5 0 125.09 7.30 -3 5 0 128.89 7.00 -3 5 0 144.89 4.80 -3 5 0 138.39 5.40 -3 5 0 145.89 4.60 -3 5 0 155.48 8.10 -3 5 0 134.79 8.00 -3 5 0 148.89 8.50 2 -5 0 382.06 12.00 2 -5 0 391.36 10.60 2 -5 0 385.36 8.50 2 -5 0 391.56 13.20 2 -5 0 405.76 11.70 2 -5 0 379.06 10.30 -2 5 0 369.86 13.20 -2 5 0 392.76 9.80 -2 5 0 390.86 13.10 -2 5 0 390.56 13.60 -2 5 0 374.46 12.50 -2 5 0 393.36 9.60 -2 5 0 399.26 10.00 -2 5 0 384.76 11.80 1 -5 0 24.80 3.00 1 -5 0 25.20 2.70 1 -5 0 28.10 3.00 1 -5 0 39.10 4.00 -1 5 0 26.00 3.30 -1 5 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13.10 2 5 0 415.66 12.40 2 5 0 443.96 14.90 2 5 0 412.46 9.50 -3 -5 0 323.87 8.50 -3 -5 0 309.87 12.80 -3 -5 0 333.67 11.90 -3 -5 0 308.27 13.50 -3 -5 0 324.37 10.30 -3 -5 0 328.97 10.60 3 5 0 345.57 10.00 3 5 0 309.87 11.90 3 5 0 328.47 12.80 3 5 0 327.27 13.60 3 5 0 317.57 13.60 3 5 0 318.17 11.70 -4 -5 0 130.09 7.10 -4 -5 0 144.19 9.60 -4 -5 0 144.99 9.10 -4 -5 0 150.18 8.40 -4 -5 0 156.98 7.50 4 5 0 145.49 8.30 4 5 0 147.69 9.80 4 5 0 150.38 8.60 4 5 0 152.78 9.60 -5 -5 0 58.39 7.60 -5 -5 0 56.29 7.90 -5 -5 0 51.59 6.30 -5 -5 0 76.99 6.00 -5 -5 0 59.19 6.20 5 5 0 47.70 6.90 5 5 0 70.59 7.80 5 5 0 42.60 6.10 5 5 0 53.49 6.50 -6 -5 0 21.60 4.60 -6 -5 0 11.10 3.90 -6 -5 0 20.70 4.50 -6 -5 0 19.40 4.20 6 5 0 11.60 3.90 6 5 0 19.70 4.50 6 5 0 18.70 4.40 6 5 0 15.70 4.30 -7 -5 0 43.80 7.90 -7 -5 0 44.40 7.00 -7 -5 0 50.39 7.20 7 5 0 52.59 7.90 7 5 0 41.50 7.70 7 5 0 54.49 8.20 7 5 0 55.79 8.90 7 -6 0 27.50 6.70 7 -6 0 21.10 5.00 7 -6 0 15.80 4.10 -7 6 0 12.60 4.40 -7 6 0 14.00 4.40 -7 6 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1 -6 0 9.70 1.90 -1 6 0 8.60 1.60 -1 6 0 4.30 1.70 -1 6 0 6.90 2.00 -1 6 0 6.20 1.60 -1 6 0 5.70 1.50 -1 6 0 11.20 2.20 -1 6 0 7.60 1.80 -1 6 0 6.70 1.60 -1 6 0 5.90 1.50 -1 6 0 6.70 1.80 -1 6 0 11.30 1.90 -1 6 0 3.10 1.70 0 -6 0 0.40 0.70 0 -6 0 1.60 1.00 0 -6 0 0.40 0.60 0 6 0 -0.30 0.70 0 6 0 0.40 0.60 0 6 0 1.20 1.00 0 6 0 0.20 0.70 0 6 0 0.30 0.70 0 6 0 0.50 0.60 0 6 0 0.80 0.80 0 6 0 0.70 0.80 0 6 0 0.60 0.70 0 6 0 1.70 1.00 0 6 0 1.30 1.00 0 6 0 0.10 0.60 0 6 0 3.70 1.40 -1 -6 0 19.20 2.50 -1 -6 0 16.00 2.20 -1 -6 0 24.60 2.90 -1 -6 0 17.20 2.50 -1 -6 0 19.40 3.40 -1 -6 0 20.20 2.80 1 6 0 18.70 3.00 1 6 0 22.40 2.80 1 6 0 17.60 2.50 1 6 0 18.40 3.40 1 6 0 19.60 2.90 1 6 0 15.30 2.30 1 6 0 17.90 2.70 1 6 0 20.80 2.70 1 6 0 20.50 2.40 1 6 0 13.90 2.70 1 6 0 13.00 2.80 1 6 0 20.70 2.70 -2 -6 0 15.10 2.20 -2 -6 0 18.80 2.60 -2 -6 0 16.30 2.00 -2 -6 0 9.10 2.10 -2 -6 0 20.20 3.80 -2 -6 0 17.60 2.20 -2 -6 0 16.00 2.00 2 6 0 13.90 3.00 2 6 0 17.90 2.10 2 6 0 12.60 2.40 2 6 0 13.30 2.10 2 6 0 15.40 2.90 2 6 0 16.80 3.60 2 6 0 8.70 2.50 2 6 0 16.50 2.20 2 6 0 16.20 2.90 2 6 0 15.60 3.00 -3 -6 0 3.40 1.00 -3 -6 0 7.30 2.70 -3 -6 0 3.00 1.30 -3 -6 0 3.70 1.30 -3 -6 0 8.00 2.20 3 6 0 7.80 2.80 3 6 0 6.90 2.40 3 6 0 5.00 1.80 3 6 0 4.60 1.70 3 6 0 7.60 2.60 -4 -6 0 1.70 2.10 -4 -6 0 1.80 1.60 -4 -6 0 2.60 1.40 -4 -6 0 4.70 1.80 -4 -6 0 3.10 2.10 4 6 0 3.00 2.50 4 6 0 2.20 1.60 4 6 0 1.60 1.50 4 6 0 2.30 1.70 4 6 0 4.20 2.20 -5 -6 0 9.30 3.20 -5 -6 0 11.70 3.90 -5 -6 0 12.80 3.00 -5 -6 0 12.80 3.70 -5 -6 0 16.30 3.70 5 6 0 14.40 4.20 5 6 0 10.60 3.10 5 6 0 13.10 3.80 5 6 0 8.00 3.10 -6 -6 0 2.90 2.30 -6 -6 0 2.60 2.60 -6 -6 0 3.90 2.40 6 6 0 3.40 3.00 6 6 0 0.40 1.80 6 6 0 1.30 2.10 6 6 0 1.00 1.80 -7 -6 0 10.30 4.30 -7 -6 0 4.40 2.90 -7 -6 0 10.00 4.00 7 6 0 9.70 3.90 7 6 0 6.20 3.80 7 6 0 7.80 3.90 7 6 0 4.80 3.00 7 -7 0 -1.70 2.00 7 -7 0 -1.30 2.20 7 -7 0 1.60 2.70 -7 7 0 2.50 2.90 -7 7 0 1.10 3.00 -7 7 0 -1.00 1.50 -7 7 0 1.10 1.80 6 -7 0 0.70 2.30 6 -7 0 1.80 2.10 6 -7 0 1.50 2.10 -6 7 0 0.70 2.00 -6 7 0 0.70 1.90 -6 7 0 3.30 2.70 -6 7 0 -0.10 1.20 5 -7 0 1.20 1.70 5 -7 0 1.20 2.20 5 -7 0 5.30 3.10 -5 7 0 5.50 2.80 -5 7 0 1.50 2.60 -5 7 0 5.90 1.70 -5 7 0 2.60 1.90 -5 7 0 5.20 3.10 -5 7 0 3.90 2.80 4 -7 0 2.70 1.80 4 -7 0 1.00 1.50 4 -7 0 0.30 1.50 -4 7 0 2.30 1.80 -4 7 0 0.60 0.80 -4 7 0 0.60 1.60 -4 7 0 0.20 1.40 -4 7 0 1.50 1.80 -4 7 0 0.70 1.40 3 -7 0 11.80 2.90 3 -7 0 12.30 3.20 3 -7 0 9.80 2.50 -3 7 0 14.50 2.20 -3 7 0 11.10 3.10 -3 7 0 9.90 2.40 -3 7 0 8.70 2.60 -3 7 0 12.00 3.20 -3 7 0 7.50 2.60 2 -7 0 52.49 3.90 2 -7 0 51.69 4.10 2 -7 0 43.40 5.50 2 -7 0 47.50 3.60 2 -7 0 46.80 5.20 -2 7 0 49.60 3.30 -2 7 0 47.00 4.90 -2 7 0 50.19 6.00 -2 7 0 45.00 3.50 -2 7 0 52.99 5.60 -2 7 0 54.89 6.10 -2 7 0 48.00 3.80 -2 7 0 49.30 6.00 1 -7 0 108.19 5.90 1 -7 0 120.59 7.20 1 -7 0 125.89 6.20 1 -7 0 120.99 6.10 1 -7 0 118.39 6.30 -1 7 0 113.39 7.00 -1 7 0 117.59 5.70 -1 7 0 125.59 7.20 -1 7 0 112.99 7.00 -1 7 0 120.49 6.20 -1 7 0 119.89 5.70 -1 7 0 122.79 6.40 -1 7 0 124.29 6.50 -1 7 0 123.09 6.20 -1 7 0 117.09 6.50 -1 7 0 129.29 5.60 -1 7 0 111.79 5.70 0 -7 0 42.00 4.30 0 -7 0 47.90 5.10 0 -7 0 49.80 3.90 0 -7 0 45.80 4.90 0 -7 0 48.70 4.90 0 7 0 45.10 3.50 0 7 0 46.80 5.00 0 7 0 37.40 4.80 0 7 0 48.20 3.50 0 7 0 40.10 4.10 0 7 0 36.70 4.20 0 7 0 46.40 3.90 0 7 0 39.60 3.10 0 7 0 48.10 5.20 0 7 0 38.00 4.00 0 7 0 49.80 3.70 0 7 0 41.30 4.40 0 7 0 51.29 5.30 -1 -7 0 139.59 8.00 -1 -7 0 171.98 7.60 -1 -7 0 164.48 7.10 -1 -7 0 151.78 6.70 -1 -7 0 166.48 7.20 -1 -7 0 156.88 6.60 1 7 0 160.28 7.20 1 7 0 163.78 7.60 1 7 0 146.49 8.20 1 7 0 155.78 6.40 1 7 0 168.18 6.90 1 7 0 163.88 7.10 1 7 0 164.78 8.90 1 7 0 160.28 8.00 1 7 0 166.08 6.80 1 7 0 141.99 7.20 1 7 0 162.28 6.90 1 7 0 179.38 9.40 -2 -7 0 133.79 6.30 -2 -7 0 135.19 5.70 -2 -7 0 145.49 8.80 -2 -7 0 148.59 7.60 -2 -7 0 141.69 5.90 -2 -7 0 134.79 5.70 -2 -7 0 136.69 6.20 2 7 0 139.29 8.10 2 7 0 148.49 6.40 2 7 0 135.59 8.50 2 7 0 140.59 9.10 2 7 0 138.79 7.30 2 7 0 136.09 5.60 2 7 0 140.89 7.60 2 7 0 144.29 9.00 2 7 0 137.19 7.60 -3 -7 0 2.50 2.10 -3 -7 0 1.10 1.70 -3 -7 0 0.30 0.80 -3 -7 0 0.70 1.00 -3 -7 0 1.50 1.30 3 7 0 0.80 1.60 3 7 0 1.90 1.40 3 7 0 -0.40 1.20 3 7 0 1.90 1.50 3 7 0 0.60 1.40 -4 -7 0 28.70 4.10 -4 -7 0 30.90 6.20 -4 -7 0 37.00 6.50 -4 -7 0 33.50 4.40 -4 -7 0 32.60 5.20 4 7 0 31.40 5.70 4 7 0 32.40 6.40 4 7 0 28.60 5.00 4 7 0 30.60 5.00 4 7 0 29.30 6.00 -5 -7 0 131.09 10.90 -5 -7 0 142.49 9.60 -5 -7 0 117.29 8.00 5 7 0 129.89 9.50 5 7 0 104.99 11.30 5 7 0 143.19 11.50 5 7 0 139.69 10.40 5 7 0 129.79 9.20 -6 -7 0 16.90 4.30 -6 -7 0 5.80 3.80 -6 -7 0 15.00 4.40 6 7 0 12.60 4.40 6 7 0 15.90 4.20 6 7 0 13.30 4.30 6 7 0 12.60 4.70 -7 -7 0 17.60 5.70 -7 -7 0 20.30 5.20 7 7 0 16.20 5.50 7 7 0 18.50 5.40 7 7 0 18.70 5.40 7 7 0 27.70 6.00 6 -8 0 69.79 9.00 6 -8 0 58.89 8.20 6 -8 0 47.10 7.20 -6 8 0 66.39 9.70 -6 8 0 69.79 8.90 -6 8 0 67.29 6.00 -6 8 0 70.09 10.00 5 -8 0 25.20 4.90 5 -8 0 27.30 5.40 5 -8 0 32.80 5.90 -5 8 0 27.40 6.00 -5 8 0 25.20 3.40 -5 8 0 52.29 7.70 -5 8 0 30.00 6.40 -5 8 0 37.00 5.90 4 -8 0 173.18 9.90 4 -8 0 184.38 11.10 4 -8 0 195.78 10.90 -4 8 0 202.28 11.30 -4 8 0 210.88 11.90 -4 8 0 187.78 10.30 -4 8 0 195.68 12.10 -4 8 0 197.88 7.80 -4 8 0 181.68 11.60 3 -8 0 2.20 2.10 3 -8 0 -0.50 1.10 3 -8 0 0.90 1.20 -3 8 0 0.50 0.80 -3 8 0 1.10 1.70 -3 8 0 0.20 1.30 -3 8 0 0.10 1.20 -3 8 0 -0.20 1.30 -3 8 0 0.50 1.60 2 -8 0 475.15 17.40 2 -8 0 480.15 15.90 2 -8 0 486.25 15.10 -2 8 0 480.95 17.30 -2 8 0 497.45 17.90 -2 8 0 464.95 15.00 -2 8 0 461.55 17.50 -2 8 0 487.35 16.20 -2 8 0 473.55 13.30 1 -8 0 36.10 4.20 1 -8 0 32.10 4.10 1 -8 0 30.50 3.90 1 -8 0 38.80 4.40 1 -8 0 34.20 4.30 1 -8 0 30.90 4.50 -1 8 0 38.10 4.20 -1 8 0 43.30 4.50 -1 8 0 41.40 5.40 -1 8 0 32.40 4.20 -1 8 0 30.70 4.10 -1 8 0 50.39 6.00 -1 8 0 34.40 5.00 -1 8 0 38.30 4.80 -1 8 0 34.70 4.30 -1 8 0 37.10 4.40 -1 8 0 32.00 4.00 -1 8 0 43.10 4.20 0 -8 0 7.50 2.50 0 -8 0 4.50 1.90 0 -8 0 4.30 1.70 0 -8 0 4.50 1.80 0 -8 0 3.40 1.70 0 -8 0 2.10 1.20 0 8 0 6.90 2.10 0 8 0 5.30 2.00 0 8 0 7.10 2.20 0 8 0 4.20 1.50 0 8 0 3.60 1.40 0 8 0 4.80 1.90 0 8 0 4.40 1.90 0 8 0 4.80 1.70 0 8 0 6.20 1.70 0 8 0 2.60 1.60 0 8 0 4.10 1.50 0 8 0 6.20 2.30 0 8 0 3.30 1.80 -1 -8 0 116.09 6.10 -1 -8 0 110.39 6.10 -1 -8 0 102.69 6.20 -1 -8 0 102.49 6.00 -1 -8 0 107.19 5.90 -1 -8 0 106.09 6.10 -1 -8 0 103.39 5.60 -1 -8 0 104.19 7.30 1 8 0 98.09 6.00 1 8 0 100.29 6.20 1 8 0 109.59 7.10 1 8 0 102.29 7.40 1 8 0 102.09 7.20 1 8 0 107.19 5.80 1 8 0 111.29 6.00 1 8 0 105.49 5.90 1 8 0 104.69 6.10 1 8 0 100.99 7.60 1 8 0 107.59 6.60 1 8 0 96.29 5.30 -2 -8 0 128.69 6.40 -2 -8 0 116.69 7.20 -2 -8 0 130.29 6.40 -2 -8 0 129.79 6.30 -2 -8 0 116.79 5.70 -2 -8 0 125.79 8.60 2 8 0 115.99 8.80 2 8 0 117.09 7.90 2 8 0 130.39 9.20 2 8 0 115.99 7.10 2 8 0 121.19 7.50 2 8 0 134.29 7.90 2 8 0 125.69 8.60 -3 -8 0 114.59 6.50 -3 -8 0 137.49 9.70 -3 -8 0 121.89 6.80 -3 -8 0 125.99 9.80 -3 -8 0 140.89 8.40 3 8 0 133.29 10.10 3 8 0 129.99 8.20 3 8 0 131.59 9.80 3 8 0 115.49 8.50 3 8 0 125.59 8.30 -4 -8 0 107.29 11.30 -4 -8 0 88.59 8.60 -4 -8 0 99.49 11.30 -4 -8 0 89.49 6.50 4 8 0 100.69 7.70 4 8 0 96.99 7.90 4 8 0 101.59 8.50 4 8 0 113.89 12.40 4 8 0 101.39 11.30 -5 -8 0 96.09 11.30 -5 -8 0 91.39 7.20 -5 -8 0 87.09 9.40 5 8 0 84.09 10.70 5 8 0 100.39 10.40 5 8 0 105.89 10.50 5 8 0 97.99 11.10 5 8 0 86.69 11.40 -6 -8 0 222.68 13.60 -6 -8 0 225.88 15.90 6 8 0 232.88 13.90 6 8 0 238.58 16.10 6 8 0 204.98 14.30 6 8 0 223.68 14.20 6 -9 0 -0.80 2.70 6 -9 0 -1.10 1.90 6 -9 0 -1.40 2.50 -6 9 0 0.50 3.00 -6 9 0 -2.20 2.70 -6 9 0 0.10 1.80 5 -9 0 7.00 3.30 5 -9 0 4.30 2.90 5 -9 0 3.90 2.70 -5 9 0 7.80 2.70 -5 9 0 6.80 3.80 -5 9 0 5.10 3.20 -5 9 0 1.80 1.90 -5 9 0 5.00 2.90 4 -9 0 47.90 6.60 4 -9 0 69.69 8.70 4 -9 0 61.19 7.30 -4 9 0 63.69 8.70 -4 9 0 76.79 9.40 -4 9 0 72.19 8.90 -4 9 0 62.89 4.60 -4 9 0 68.09 7.40 3 -9 0 70.79 7.10 3 -9 0 71.59 7.50 3 -9 0 73.69 8.30 -3 9 0 72.89 7.90 -3 9 0 65.99 8.10 -3 9 0 73.89 8.70 -3 9 0 72.09 4.80 -3 9 0 74.49 8.80 -3 9 0 68.79 6.70 2 -9 0 23.80 3.80 2 -9 0 26.90 4.40 2 -9 0 27.90 5.10 -2 9 0 24.00 4.60 -2 9 0 31.20 5.30 -2 9 0 33.00 5.50 -2 9 0 23.90 3.80 -2 9 0 25.60 3.50 -2 9 0 28.70 4.50 1 -9 0 29.50 4.30 1 -9 0 29.50 4.50 1 -9 0 29.00 4.20 1 -9 0 29.60 4.80 1 -9 0 30.80 4.10 -1 9 0 27.00 3.70 -1 9 0 31.00 4.50 -1 9 0 31.00 4.40 -1 9 0 33.20 4.90 -1 9 0 29.80 3.90 -1 9 0 32.70 4.90 -1 9 0 22.60 4.20 -1 9 0 28.70 4.70 -1 9 0 25.10 3.80 0 -9 0 246.08 11.30 0 -9 0 213.78 10.20 0 -9 0 226.68 9.80 0 -9 0 223.18 9.60 0 -9 0 221.48 10.40 0 -9 0 210.28 10.20 0 -9 0 219.48 9.90 0 9 0 207.48 10.60 0 9 0 232.18 10.30 0 9 0 209.28 10.00 0 9 0 227.08 9.40 0 9 0 215.78 10.70 0 9 0 213.78 9.10 0 9 0 222.08 11.40 0 9 0 219.28 9.60 0 9 0 214.48 10.40 0 9 0 222.98 10.00 0 9 0 216.48 8.80 0 9 0 208.78 9.30 0 9 0 215.48 9.20 -1 -9 0 233.48 9.70 -1 -9 0 234.98 9.60 -1 -9 0 238.08 9.50 -1 -9 0 241.88 10.00 -1 -9 0 242.08 10.60 -1 -9 0 234.38 9.90 -1 -9 0 236.28 12.00 -1 -9 0 235.38 9.90 1 9 0 229.38 11.00 1 9 0 234.38 10.30 1 9 0 255.27 10.30 1 9 0 207.78 11.60 1 9 0 242.68 9.50 1 9 0 230.58 12.40 1 9 0 252.07 10.70 1 9 0 252.77 11.00 1 9 0 269.87 12.70 1 9 0 228.88 9.70 1 9 0 260.77 10.00 -2 -9 0 2.00 1.30 -2 -9 0 2.30 1.50 -2 -9 0 1.90 2.40 -2 -9 0 2.70 1.80 -2 -9 0 -0.10 1.60 -2 -9 0 2.50 1.40 2 9 0 4.30 2.30 2 9 0 2.00 1.80 2 9 0 1.50 1.70 2 9 0 0.00 1.50 2 9 0 4.30 2.50 2 9 0 1.00 1.20 2 9 0 2.70 1.80 -3 -9 0 2.70 2.00 -3 -9 0 7.00 2.70 -3 -9 0 6.00 2.10 -3 -9 0 8.90 2.40 -3 -9 0 6.30 3.00 3 9 0 7.60 2.90 3 9 0 3.40 2.60 3 9 0 4.00 2.40 3 9 0 9.20 3.10 3 9 0 6.50 3.30 -4 -9 0 41.50 6.20 -4 -9 0 48.40 6.10 -4 -9 0 58.59 9.00 4 9 0 66.29 9.20 4 9 0 65.99 9.80 4 9 0 48.80 7.00 4 9 0 54.69 7.50 4 9 0 33.70 6.70 -5 -9 0 44.50 8.20 -5 -9 0 68.49 8.60 5 9 0 52.39 8.80 5 9 0 61.39 9.60 5 9 0 78.49 9.80 5 9 0 72.39 10.10 -6 -9 0 5.00 3.90 -6 -9 0 3.80 2.60 6 9 0 5.60 3.20 6 9 0 7.10 3.70 6 9 0 7.00 3.60 5 -10 0 -0.20 2.00 5 -10 0 0.60 2.10 -5 10 0 1.00 2.80 -5 10 0 -0.30 2.40 -5 10 0 -1.30 1.90 4 -10 0 3.30 2.70 4 -10 0 3.60 2.90 -4 10 0 2.10 2.30 -4 10 0 5.20 2.40 -4 10 0 3.00 2.30 -4 10 0 3.40 2.50 3 -10 0 237.58 12.80 3 -10 0 274.17 13.10 3 -10 0 282.67 14.50 -3 10 0 271.87 14.70 -3 10 0 285.77 14.60 -3 10 0 270.17 10.50 -3 10 0 270.47 14.50 -3 10 0 286.57 12.60 2 -10 0 3.30 2.20 2 -10 0 1.10 1.80 2 -10 0 2.30 1.70 2 -10 0 2.30 2.00 -2 10 0 6.80 2.60 -2 10 0 5.70 2.10 -2 10 0 4.30 1.80 -2 10 0 5.20 2.50 -2 10 0 3.10 2.10 -2 10 0 2.90 2.10 1 -10 0 8.90 3.10 1 -10 0 6.90 2.50 1 -10 0 4.00 2.30 1 -10 0 9.80 4.10 1 -10 0 9.30 3.00 -1 10 0 13.00 3.50 -1 10 0 7.20 2.20 -1 10 0 9.80 2.70 -1 10 0 4.40 2.30 -1 10 0 6.50 2.10 -1 10 0 12.90 3.50 0 -10 0 21.70 4.00 0 -10 0 26.00 4.70 0 -10 0 19.70 3.60 0 -10 0 18.00 3.50 0 -10 0 31.80 4.90 0 -10 0 25.30 4.10 0 10 0 23.90 4.60 0 10 0 25.20 4.00 0 10 0 18.50 3.40 0 10 0 19.80 4.50 0 10 0 20.70 4.00 0 10 0 21.70 4.50 0 10 0 19.70 3.90 0 10 0 21.40 3.50 0 10 0 25.80 4.20 0 10 0 26.60 4.00 -1 -10 0 459.25 15.30 -1 -10 0 459.05 18.40 -1 -10 0 473.65 14.90 -1 -10 0 450.95 15.10 -1 -10 0 452.25 16.30 -1 -10 0 440.06 15.10 1 10 0 491.05 19.00 1 10 0 449.26 16.00 1 10 0 468.65 15.40 1 10 0 462.85 14.80 1 10 0 448.36 15.10 1 10 0 440.66 16.80 1 10 0 474.35 19.00 1 10 0 480.95 16.90 1 10 0 458.85 19.30 -2 -10 0 28.30 4.10 -2 -10 0 21.80 5.50 -2 -10 0 34.30 4.50 -2 -10 0 29.40 4.90 -2 -10 0 19.20 4.70 2 10 0 19.80 4.10 2 10 0 30.40 5.60 2 10 0 21.90 5.10 2 10 0 17.80 4.40 2 10 0 30.50 6.40 2 10 0 27.30 4.90 -3 -10 0 4.80 2.50 -3 -10 0 5.90 2.10 -3 -10 0 8.10 3.80 3 10 0 6.20 3.20 3 10 0 4.60 3.10 3 10 0 8.40 3.10 3 10 0 5.10 2.70 -4 -10 0 1.90 2.90 -4 -10 0 -1.00 1.70 4 10 0 0.50 2.10 4 10 0 -0.10 1.70 4 10 0 2.00 2.50 4 10 0 -1.30 2.10 -5 -10 0 96.39 11.00 -5 -10 0 67.89 10.60 5 10 0 93.89 11.80 5 10 0 82.09 11.50 5 10 0 74.89 11.20 5 10 0 103.89 11.70 4 -11 0 0.10 2.50 4 -11 0 1.20 2.50 -4 11 0 3.10 2.90 -4 11 0 2.10 2.30 -4 11 0 -0.30 2.30 -4 11 0 1.80 2.30 3 -11 0 6.40 3.40 3 -11 0 6.50 3.00 -3 11 0 9.00 3.10 -3 11 0 15.80 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112.39 7.40 -1 -3 9 118.09 7.50 -1 -3 9 97.19 6.70 -1 -3 9 112.59 7.40 -1 -3 9 116.39 6.80 0 3 -9 21.20 3.90 0 3 -9 19.30 4.00 0 3 -9 16.70 3.20 0 3 -9 16.50 3.70 0 -3 9 19.00 3.40 0 -3 9 14.00 3.10 0 -3 9 18.70 3.40 0 -3 9 15.30 3.00 0 -3 9 15.10 3.00 -1 3 -9 31.70 4.10 -1 3 -9 24.20 3.60 -1 3 -9 34.70 5.10 -1 3 -9 23.70 3.90 -1 3 -9 26.60 4.10 1 -3 9 32.80 4.20 1 -3 9 25.00 4.00 1 -3 9 33.50 4.70 1 -3 9 33.50 4.40 1 -3 9 31.00 4.50 -2 3 -9 151.68 7.60 -2 3 -9 165.78 7.70 -2 3 -9 163.58 8.00 -2 3 -9 163.18 8.50 -2 3 -9 159.68 8.10 2 -3 9 153.48 8.50 2 -3 9 169.98 8.60 2 -3 9 161.28 8.70 2 -3 9 171.38 8.60 2 -3 9 163.48 8.50 2 -3 9 177.08 8.40 -3 3 -9 48.20 4.90 -3 3 -9 44.80 5.00 -3 3 -9 51.49 5.40 -3 3 -9 48.70 5.60 3 -3 9 42.80 5.10 3 -3 9 36.60 5.00 3 -3 9 41.50 5.70 3 -3 9 49.99 5.70 3 -3 9 49.20 5.50 -4 3 -9 39.70 4.90 -4 3 -9 42.10 5.10 -4 3 -9 35.70 4.40 -4 3 -9 36.60 4.70 -4 3 -9 44.70 7.50 4 -3 9 39.00 5.50 4 -3 9 34.10 5.00 4 -3 9 37.20 4.90 4 -3 9 37.30 5.70 4 -3 9 43.50 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33.70 4.90 -5 4 -10 24.00 4.50 -5 4 -10 34.10 5.20 5 -4 10 30.50 5.70 5 -4 10 33.20 6.60 5 -4 10 31.50 5.40 5 -4 10 28.70 5.00 4 3 -10 85.79 10.60 4 3 -10 71.19 10.50 4 3 -10 64.79 9.80 -4 -3 10 83.49 9.80 -4 -3 10 78.09 8.80 -4 -3 10 75.39 9.30 -4 -3 10 88.09 10.40 3 3 -10 -0.50 1.60 3 3 -10 -1.20 1.70 3 3 -10 -0.30 2.40 -3 -3 10 1.90 2.50 -3 -3 10 -0.10 2.00 -3 -3 10 -0.90 2.00 -3 -3 10 2.10 2.00 2 3 -10 434.36 18.80 2 3 -10 445.56 16.60 2 3 -10 420.46 18.40 -2 -3 10 474.65 17.60 -2 -3 10 433.66 16.70 -2 -3 10 430.06 17.40 -2 -3 10 432.06 17.60 1 3 -10 53.99 6.00 1 3 -10 57.79 7.50 1 3 -10 51.59 7.10 1 3 -10 55.49 6.80 -1 -3 10 53.99 6.30 -1 -3 10 60.79 7.20 -1 -3 10 51.89 6.40 -1 -3 10 59.39 6.50 -1 -3 10 57.99 6.20 0 3 -10 11.40 3.30 0 3 -10 8.90 2.60 0 3 -10 14.80 3.30 0 3 -10 14.80 3.60 0 -3 10 17.10 3.50 0 -3 10 8.70 2.70 0 -3 10 10.00 2.60 0 -3 10 12.50 3.30 0 -3 10 15.30 3.40 -1 3 -10 3.30 1.60 -1 3 -10 0.60 1.30 -1 3 -10 -0.30 1.20 -1 3 -10 -0.50 0.90 -1 3 -10 0.20 1.30 1 -3 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28.30 5.80 -4 -2 10 32.50 6.30 -4 -2 10 30.10 5.80 3 2 -10 15.10 4.30 3 2 -10 8.20 3.30 3 2 -10 9.90 3.80 3 2 -10 7.50 3.20 3 2 -10 13.40 4.30 -3 -2 10 13.60 4.00 -3 -2 10 11.00 3.40 -3 -2 10 6.30 3.00 -3 -2 10 3.20 2.60 2 2 -10 65.19 7.30 2 2 -10 58.29 6.50 2 2 -10 56.79 7.00 2 2 -10 46.60 6.90 2 2 -10 48.10 6.70 -2 -2 10 52.39 6.30 -2 -2 10 55.29 7.10 -2 -2 10 53.09 6.20 -2 -2 10 62.19 6.90 -2 -2 10 37.20 5.50 1 2 -10 99.49 6.60 1 2 -10 103.99 7.70 1 2 -10 91.09 7.40 1 2 -10 92.69 6.90 -1 -2 10 98.69 7.40 -1 -2 10 111.09 7.50 -1 -2 10 101.49 7.40 -1 -2 10 87.29 6.50 -1 -2 10 99.79 6.80 0 2 -10 38.50 5.50 0 2 -10 35.20 4.30 0 2 -10 48.10 5.70 0 2 -10 39.20 5.50 0 -2 10 37.50 5.20 0 -2 10 42.00 5.00 0 -2 10 30.50 4.50 0 -2 10 33.30 4.60 0 -2 10 38.60 4.90 -1 2 -10 28.50 3.90 -1 2 -10 20.80 3.50 -1 2 -10 24.00 4.00 -1 2 -10 29.40 4.50 -1 2 -10 27.70 3.90 1 -2 10 22.40 3.70 1 -2 10 27.70 4.30 1 -2 10 25.70 3.80 1 -2 10 25.60 4.20 1 -2 10 23.10 3.90 -2 2 -10 4.90 1.90 -2 2 -10 2.40 1.30 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-14 0.50 2.00 -4 -2 -14 0.40 1.80 4 2 14 1.40 2.30 4 2 14 1.50 3.00 3 -3 -14 24.90 5.80 3 -3 -14 26.90 5.80 3 -3 -14 24.40 5.30 -3 3 14 30.00 7.20 -3 3 14 26.80 7.10 2 -3 -14 23.20 5.20 2 -3 -14 30.50 5.80 2 -3 -14 27.50 5.40 -2 3 14 37.10 7.30 -2 3 14 39.90 7.50 -2 3 14 43.60 7.60 1 -3 -14 16.50 4.20 1 -3 -14 11.20 4.00 -1 3 14 13.50 4.50 -1 3 14 16.50 4.80 -1 3 14 13.60 4.50 0 -3 -14 -0.10 1.20 0 -3 -14 -0.70 1.50 0 3 14 0.10 2.10 0 3 14 0.80 2.30 0 3 14 1.70 2.60 -1 -3 -14 110.69 8.30 -1 -3 -14 113.79 7.40 1 3 14 122.19 11.80 1 3 14 109.69 8.90 1 3 14 118.19 9.50 -2 -3 -14 -0.40 1.70 -2 -3 -14 0.00 1.30 2 3 14 -0.40 2.20 2 3 14 3.40 2.60 2 3 14 1.00 2.20 2 3 14 1.60 2.60 -3 -3 -14 2.50 2.30 -3 -3 -14 1.10 1.70 3 3 14 1.90 2.20 3 3 14 0.80 2.90 -4 -3 -14 32.70 5.30 -4 -3 -14 40.00 6.20 4 3 14 38.70 7.10 4 3 14 29.90 6.20 -5 -3 -14 7.60 2.70 5 3 14 6.20 3.70 5 3 14 11.00 4.50 3 -4 -14 37.10 6.50 3 -4 -14 38.50 7.20 3 -4 -14 28.50 6.00 -3 4 14 35.50 8.10 -3 4 14 29.30 7.00 -3 4 14 22.00 5.90 2 -4 -14 4.80 2.80 2 -4 -14 9.80 3.50 2 -4 -14 5.30 2.90 -2 4 14 5.60 3.80 -2 4 14 1.70 3.40 -2 4 14 7.80 3.60 1 -4 -14 13.70 3.90 1 -4 -14 21.90 4.80 1 -4 -14 26.70 5.60 -1 4 14 17.60 5.10 -1 4 14 29.60 6.40 -1 4 14 17.70 5.10 0 -4 -14 135.19 9.80 0 -4 -14 151.78 8.30 0 -4 -14 136.39 9.40 0 4 14 152.68 11.40 0 4 14 162.98 11.60 0 4 14 140.79 11.10 -1 -4 -14 1.30 1.70 -1 -4 -14 0.80 1.40 1 4 14 -1.50 2.30 1 4 14 3.00 2.50 1 4 14 -1.80 1.90 1 4 14 -2.20 2.30 -2 -4 -14 45.80 5.50 -2 -4 -14 46.90 6.50 2 4 14 63.49 8.80 2 4 14 53.89 8.00 2 4 14 59.69 7.70 -3 -4 -14 21.50 4.00 -3 -4 -14 23.90 4.90 3 4 14 27.60 5.90 3 4 14 25.30 6.00 -4 -4 -14 148.69 9.90 -4 -4 -14 125.39 8.50 4 4 14 124.99 12.90 4 4 14 129.29 12.50 -5 -4 -14 5.40 2.60 -5 -4 -14 7.40 3.30 5 4 14 6.30 3.30 5 4 14 2.40 2.90 3 -5 -14 49.10 8.00 3 -5 -14 41.40 8.00 3 -5 -14 36.00 6.40 -3 5 14 41.80 8.40 -3 5 14 33.70 7.70 -3 5 14 50.89 8.30 2 -5 -14 86.99 10.70 2 -5 -14 65.59 8.90 2 -5 -14 83.59 9.10 -2 5 14 68.49 10.20 -2 5 14 61.19 9.40 -2 5 14 72.89 10.20 1 -5 -14 3.60 2.70 1 -5 -14 7.40 3.50 1 -5 -14 3.10 2.10 -1 5 14 8.40 4.10 -1 5 14 1.30 2.60 -1 5 14 1.40 2.50 0 -5 -14 222.78 13.10 0 -5 -14 255.47 13.00 0 -5 -14 246.48 12.70 0 5 14 285.47 15.80 0 5 14 242.08 14.40 0 5 14 263.47 15.40 -1 -5 -14 39.20 6.00 -1 -5 -14 36.00 4.60 -1 -5 -14 39.00 6.60 -1 -5 -14 32.50 5.30 1 5 14 38.70 6.50 1 5 14 49.30 8.20 1 5 14 32.60 6.10 1 5 14 30.90 6.00 -2 -5 -14 25.90 5.20 -2 -5 -14 21.40 3.80 2 5 14 20.80 5.30 2 5 14 21.10 5.10 2 5 14 25.60 5.40 -3 -5 -14 9.30 2.80 -3 -5 -14 22.10 5.00 3 5 14 22.50 5.70 3 5 14 12.90 4.50 -4 -5 -14 35.70 6.10 -4 -5 -14 37.40 5.60 4 5 14 33.50 6.40 4 5 14 46.20 8.30 -5 -5 -14 20.10 4.60 -5 -5 -14 18.00 3.90 5 5 14 28.10 5.70 5 5 14 30.30 7.00 3 -6 -14 1.70 2.20 3 -6 -14 0.90 2.20 3 -6 -14 1.40 2.80 -3 6 14 1.20 3.00 -3 6 14 -0.50 2.90 -3 6 14 0.10 2.80 2 -6 -14 16.20 4.90 2 -6 -14 21.00 5.70 2 -6 -14 13.60 4.00 -2 6 14 16.00 5.00 -2 6 14 13.60 5.00 -2 6 14 19.50 6.00 1 -6 -14 50.99 7.20 1 -6 -14 48.20 6.90 1 -6 -14 42.20 7.20 -1 6 14 47.30 8.20 -1 6 14 45.50 8.00 -1 6 14 43.50 7.90 0 -6 -14 13.10 4.00 0 -6 -14 12.20 3.80 0 -6 -14 7.80 2.80 0 6 14 7.90 3.10 0 6 14 4.90 3.50 0 6 14 7.90 3.80 0 6 14 7.00 3.60 -1 -6 -14 83.79 8.80 -1 -6 -14 80.09 8.80 -1 -6 -14 90.49 10.40 -1 -6 -14 88.19 10.20 1 6 14 88.19 9.70 1 6 14 85.29 9.80 1 6 14 85.29 10.50 -2 -6 -14 1.50 2.70 -2 -6 -14 2.40 1.50 -2 -6 -14 2.90 2.50 2 6 14 2.90 3.00 2 6 14 1.60 2.20 -3 -6 -14 40.30 6.30 -3 -6 -14 57.69 6.60 3 6 14 50.59 8.10 3 6 14 41.10 7.50 -4 -6 -14 0.30 1.60 -4 -6 -14 2.70 2.30 4 6 14 4.30 3.50 4 6 14 1.40 3.40 3 -7 -14 7.60 3.20 3 -7 -14 4.80 3.10 3 -7 -14 -0.20 2.00 -3 7 14 3.90 4.00 -3 7 14 3.20 3.20 -3 7 14 2.40 3.60 2 -7 -14 43.90 7.90 2 -7 -14 49.99 6.90 2 -7 -14 50.29 8.10 -2 7 14 47.50 8.70 -2 7 14 47.40 8.80 -2 7 14 43.40 8.20 1 -7 -14 1.50 2.10 1 -7 -14 7.30 3.50 1 -7 -14 1.70 2.40 -1 7 14 3.20 3.10 -1 7 14 6.10 3.00 -1 7 14 5.10 3.30 -1 7 14 8.20 4.20 0 -7 -14 0.20 2.30 0 -7 -14 1.70 2.40 0 -7 -14 1.80 2.10 0 7 14 1.10 2.80 0 7 14 -1.00 2.90 0 7 14 2.50 2.80 0 7 14 1.20 2.60 -1 -7 -14 2.30 2.30 -1 -7 -14 0.30 2.30 -1 -7 -14 1.20 2.10 1 7 14 2.80 2.80 1 7 14 0.80 2.50 1 7 14 2.30 2.60 -2 -7 -14 25.40 5.10 -2 -7 -14 28.00 5.80 -2 -7 -14 27.50 6.20 -2 -7 -14 27.50 4.30 2 7 14 32.10 7.10 2 7 14 22.00 5.90 -3 -7 -14 6.80 3.20 -3 -7 -14 10.10 2.80 -3 -7 -14 5.90 3.60 3 7 14 14.90 4.90 3 7 14 8.70 4.50 3 7 14 11.50 3.60 -4 -7 -14 11.30 3.30 -4 -7 -14 11.60 3.60 4 7 14 7.50 3.80 4 7 14 10.00 4.20 2 -8 -14 34.50 6.60 2 -8 -14 32.90 6.60 2 -8 -14 32.30 5.50 -2 8 14 21.20 5.80 -2 8 14 32.80 7.20 -2 8 14 24.90 6.30 1 -8 -14 38.60 7.10 1 -8 -14 27.00 5.40 1 -8 -14 36.10 6.10 1 -8 -14 29.50 6.50 -1 8 14 32.90 7.00 -1 8 14 23.80 5.40 -1 8 14 9.70 4.60 -1 8 14 29.70 6.90 0 -8 -14 40.90 6.40 0 -8 -14 31.50 6.70 0 -8 -14 38.70 6.70 0 -8 -14 50.29 7.00 0 8 14 43.90 7.50 0 8 14 35.00 7.10 0 8 14 36.50 7.70 -1 -8 -14 21.80 5.20 -1 -8 -14 20.80 5.20 -1 -8 -14 19.20 5.00 -1 -8 -14 23.30 4.90 1 8 14 27.30 6.30 1 8 14 22.80 5.00 1 8 14 28.00 6.50 -2 -8 -14 1.90 2.50 -2 -8 -14 2.50 2.30 -2 -8 -14 8.00 3.90 -2 -8 -14 7.90 3.80 2 8 14 3.20 3.00 2 8 14 4.70 3.10 2 8 14 -1.40 1.90 2 8 14 1.80 2.50 -3 -8 -14 139.69 13.50 -3 -8 -14 127.09 12.80 -3 -8 -14 122.29 8.20 -3 -8 -14 133.49 9.90 3 8 14 145.69 11.10 3 8 14 102.99 12.40 3 8 14 108.09 12.40 3 8 14 117.59 9.60 -4 -8 -14 52.29 6.90 -4 -8 -14 59.09 8.50 4 8 14 36.20 7.30 4 8 14 51.69 7.70 4 8 14 43.20 8.10 4 8 14 66.19 9.50 2 -9 -14 46.50 7.90 2 -9 -14 82.09 11.40 2 -9 -14 69.59 9.00 2 -9 -14 61.29 7.60 -2 9 14 62.49 9.70 -2 9 14 88.99 12.30 -2 9 14 67.09 10.60 -2 9 14 71.99 9.50 1 -9 -14 5.20 3.20 1 -9 -14 3.70 2.50 1 -9 -14 -0.40 1.90 1 -9 -14 3.50 2.80 -1 9 14 2.90 2.70 -1 9 14 5.80 4.00 -1 9 14 3.00 3.20 -1 9 14 6.50 4.00 0 -9 -14 361.46 18.40 0 -9 -14 378.56 19.40 0 -9 -14 392.86 16.90 0 -9 -14 396.96 17.70 0 9 14 365.66 19.30 0 9 14 376.56 20.70 0 9 14 362.36 16.40 0 9 14 395.06 18.90 -1 -9 -14 6.50 3.20 -1 -9 -14 3.10 2.70 -1 -9 -14 1.50 2.90 -1 -9 -14 4.70 3.20 1 9 14 11.20 3.80 1 9 14 10.10 4.50 1 9 14 3.70 3.10 -2 -9 -14 18.40 5.10 -2 -9 -14 13.50 5.00 -2 -9 -14 9.90 3.70 -2 -9 -14 11.40 4.60 2 9 14 11.40 4.10 2 9 14 14.80 4.10 2 9 14 20.10 6.10 2 9 14 17.90 5.50 -3 -9 -14 155.78 9.30 -3 -9 -14 119.19 12.60 -3 -9 -14 135.89 10.40 -3 -9 -14 112.39 12.30 3 9 14 102.39 11.90 3 9 14 137.79 10.60 3 9 14 146.29 14.70 3 9 14 158.18 12.00 1 -10 -14 4.20 2.70 1 -10 -14 4.50 3.00 1 -10 -14 4.00 2.60 1 -10 -14 4.10 2.90 -1 10 14 8.20 4.00 -1 10 14 11.60 4.70 -1 10 14 4.90 4.40 0 -10 -14 264.57 14.90 0 -10 -14 251.57 15.70 0 -10 -14 240.78 13.30 0 -10 -14 248.08 15.80 0 10 14 231.78 15.70 0 10 14 264.67 15.80 0 10 14 285.37 17.70 0 10 14 288.57 14.90 -1 -10 -14 1.40 2.10 -1 -10 -14 6.00 3.70 -1 -10 -14 6.10 3.60 -1 -10 -14 6.20 3.10 1 10 14 8.60 4.10 1 10 14 3.10 3.00 1 10 14 14.90 4.90 -2 -10 -14 1.40 2.40 -2 -10 -14 2.80 2.70 -2 -10 -14 0.30 2.40 -2 -10 -14 3.20 3.30 2 10 14 2.70 2.80 2 10 14 0.50 2.50 2 10 14 1.60 3.00 2 10 14 1.40 2.40 -3 -10 -14 0.70 2.60 -3 -10 -14 -0.80 2.60 -3 -10 -14 -1.20 2.60 3 10 14 0.80 3.30 3 10 14 6.80 3.00 3 10 14 0.40 2.80 3 10 14 1.30 2.80 -1 -11 -14 41.50 7.70 -1 -11 -14 69.79 8.90 -1 -11 -14 50.69 8.50 -1 -11 -14 53.29 8.70 1 11 14 84.79 11.40 1 11 14 69.99 10.00 0 0 -15 2.90 2.50 0 0 -15 3.70 2.30 0 0 15 2.10 2.40 0 0 15 5.10 3.30 0 0 15 4.80 3.10 -1 0 -15 6.30 2.60 -1 0 -15 0.70 1.70 1 0 15 -0.20 1.50 1 0 15 4.00 2.90 1 0 15 1.30 2.40 -2 0 -15 23.70 4.80 -2 0 -15 30.80 5.70 2 0 15 35.50 6.30 2 0 15 22.80 5.40 2 0 15 26.60 5.60 1 -1 -15 16.30 4.30 1 -1 -15 23.30 5.20 -1 1 15 21.80 6.00 -1 1 15 16.90 5.00 -1 1 15 19.10 5.60 0 -1 -15 4.90 2.70 0 -1 -15 3.60 2.70 0 1 15 5.00 3.50 0 1 15 2.30 3.00 0 1 15 9.20 3.60 -1 -1 -15 4.60 2.60 -1 -1 -15 6.90 3.00 1 1 15 6.30 3.20 1 1 15 6.60 3.70 1 1 15 3.80 3.10 -2 -1 -15 6.80 2.60 -2 -1 -15 7.00 3.00 2 1 15 5.10 3.30 2 1 15 6.40 3.20 2 1 15 7.00 3.00 -3 -1 -15 44.10 6.40 -3 -1 -15 35.70 5.90 3 1 15 24.60 5.50 3 1 15 38.10 6.50 1 -2 -15 6.30 3.00 -1 2 15 4.70 3.30 -1 2 15 9.50 4.30 -1 2 15 2.80 2.30 0 -2 -15 2.20 2.30 0 -2 -15 2.00 2.00 0 2 15 1.20 2.70 0 2 15 -2.60 2.60 0 2 15 2.90 2.80 -1 -2 -15 26.00 4.90 -1 -2 -15 33.20 5.60 1 2 15 31.10 6.40 1 2 15 32.40 6.10 1 2 15 28.90 6.10 -2 -2 -15 0.00 1.90 -2 -2 -15 0.00 1.60 2 2 15 0.30 2.50 2 2 15 0.90 2.60 2 2 15 -0.60 2.40 -3 -2 -15 -0.70 1.70 -3 -2 -15 -0.30 1.40 3 2 15 -1.40 2.20 3 2 15 2.40 3.40 2 -3 -15 36.50 6.90 2 -3 -15 15.50 4.40 -2 3 15 36.70 7.40 -2 3 15 11.40 4.70 -2 3 15 16.40 5.60 1 -3 -15 9.60 3.20 -1 3 15 5.60 3.50 -1 3 15 6.40 4.00 -1 3 15 6.40 3.80 0 -3 -15 37.50 5.70 0 -3 -15 31.20 5.90 0 3 15 25.80 6.30 0 3 15 33.20 6.80 0 3 15 26.30 6.20 -1 -3 -15 191.08 11.50 -1 -3 -15 206.18 10.60 1 3 15 196.58 13.50 1 3 15 191.08 12.60 1 3 15 190.88 12.90 -2 -3 -15 11.00 3.20 -2 -3 -15 8.30 3.30 2 3 15 17.00 4.80 2 3 15 9.00 4.10 -3 -3 -15 10.00 3.60 -3 -3 -15 10.20 3.10 3 3 15 9.60 3.30 3 3 15 12.60 4.60 -4 -3 -15 4.40 2.60 -4 -3 -15 2.80 2.10 2 -4 -15 10.20 3.60 2 -4 -15 22.50 6.10 2 -4 -15 16.60 4.70 -2 4 15 13.60 5.20 -2 4 15 11.00 4.30 -2 4 15 24.10 6.00 1 -4 -15 19.70 5.40 1 -4 -15 34.60 6.10 -1 4 15 24.20 6.10 -1 4 15 36.40 7.30 -1 4 15 26.20 6.50 0 -4 -15 17.50 4.50 0 4 15 21.40 5.70 0 4 15 12.20 4.50 0 4 15 21.30 5.80 -1 -4 -15 103.49 7.30 -1 -4 -15 91.39 9.70 1 4 15 91.09 10.60 1 4 15 101.79 11.20 1 4 15 86.39 10.10 -2 -4 -15 15.50 4.40 -2 -4 -15 11.50 3.10 2 4 15 19.70 5.20 2 4 15 14.80 4.70 2 4 15 8.80 4.00 -3 -4 -15 52.89 7.60 -3 -4 -15 55.19 6.60 3 4 15 53.99 8.60 3 4 15 48.40 7.60 -4 -4 -15 11.30 3.90 -4 -4 -15 12.80 3.60 4 4 15 9.60 4.30 4 4 15 12.50 4.60 2 -5 -15 2.10 2.40 2 -5 -15 0.50 2.20 2 -5 -15 1.60 2.30 -2 5 15 2.10 3.30 -2 5 15 5.00 3.50 -2 5 15 6.50 4.10 1 -5 -15 3.40 3.10 1 -5 -15 0.90 2.40 1 -5 -15 2.30 2.60 -1 5 15 1.90 3.50 -1 5 15 0.10 2.60 -1 5 15 0.70 2.90 0 -5 -15 10.30 4.30 0 -5 -15 17.10 4.50 0 5 15 18.70 5.50 0 5 15 23.60 6.50 0 5 15 18.50 5.30 -1 -5 -15 31.00 5.80 -1 -5 -15 24.90 4.10 1 5 15 30.40 6.30 1 5 15 18.40 6.20 1 5 15 26.10 6.50 -2 -5 -15 1.60 1.80 -2 -5 -15 0.30 2.00 2 5 15 0.90 4.60 2 5 15 1.50 3.00 2 5 15 -0.90 2.30 -3 -5 -15 5.70 2.60 -3 -5 -15 2.10 2.30 3 5 15 8.10 3.50 3 5 15 3.50 3.50 -4 -5 -15 13.40 3.50 -4 -5 -15 13.80 4.00 4 5 15 10.90 4.40 4 5 15 11.80 4.80 2 -6 -15 6.10 3.40 2 -6 -15 10.40 3.80 2 -6 -15 11.20 4.40 -2 6 15 5.40 4.00 -2 6 15 2.00 3.90 -2 6 15 6.00 4.60 1 -6 -15 24.50 5.50 1 -6 -15 28.30 5.70 1 -6 -15 49.20 8.20 -1 6 15 25.30 6.80 -1 6 15 31.80 7.40 -1 6 15 14.40 5.30 0 -6 -15 -1.60 1.80 0 -6 -15 1.30 2.10 0 -6 -15 2.20 2.80 0 6 15 2.90 3.40 0 6 15 0.80 3.10 0 6 15 -1.20 2.40 -1 -6 -15 14.60 4.60 -1 -6 -15 10.50 3.80 1 6 15 12.90 4.40 1 6 15 14.70 5.40 1 6 15 11.80 4.50 -2 -6 -15 17.00 3.60 -2 -6 -15 15.20 4.20 2 6 15 16.90 5.60 2 6 15 12.60 4.50 -3 -6 -15 29.90 4.80 -3 -6 -15 36.80 6.10 3 6 15 23.50 5.60 3 6 15 27.20 6.30 -4 -6 -15 31.00 5.00 1 -7 -15 -0.60 2.10 1 -7 -15 1.60 2.20 1 -7 -15 2.60 2.90 -1 7 15 1.20 2.40 -1 7 15 0.00 3.30 -1 7 15 1.90 3.30 0 -7 -15 93.09 10.50 0 -7 -15 83.29 9.00 0 -7 -15 100.89 12.00 0 7 15 110.29 12.80 0 7 15 83.59 10.10 0 7 15 100.89 12.20 0 7 15 87.99 10.70 -1 -7 -15 109.79 8.80 -1 -7 -15 109.09 11.90 -1 -7 -15 76.39 9.20 1 7 15 86.19 11.30 1 7 15 79.79 10.40 1 7 15 80.89 10.40 -2 -7 -15 2.70 2.30 -2 -7 -15 2.20 3.00 2 7 15 2.00 3.00 2 7 15 4.40 3.40 -3 -7 -15 61.49 6.80 -3 -7 -15 72.29 9.00 3 7 15 57.49 9.00 3 7 15 42.70 7.90 1 -8 -15 -0.90 2.10 1 -8 -15 0.50 1.80 1 -8 -15 -1.00 2.20 -1 8 15 0.80 3.00 -1 8 15 5.90 4.00 -1 8 15 -0.30 2.90 0 -8 -15 111.29 12.00 0 -8 -15 95.49 10.90 0 -8 -15 86.89 9.10 0 8 15 91.49 11.30 0 8 15 104.49 11.30 0 8 15 116.49 13.70 -1 -8 -15 127.09 12.90 -1 -8 -15 137.59 11.10 -1 -8 -15 153.38 10.60 1 8 15 159.58 12.60 1 8 15 134.29 13.60 -2 -8 -15 1.10 2.30 -2 -8 -15 7.70 4.00 -2 -8 -15 6.20 3.30 2 8 15 0.40 2.50 2 8 15 0.40 2.00 -3 -8 -15 15.40 4.10 -3 -8 -15 10.80 5.90 -3 -8 -15 8.40 2.90 3 8 15 17.20 5.20 3 8 15 11.40 4.30 3 8 15 10.20 4.40 0 -9 -15 14.80 5.00 0 -9 -15 35.90 6.30 0 -9 -15 32.60 7.20 0 9 15 19.50 6.80 0 9 15 26.10 6.30 -1 -9 -15 92.19 9.70 -1 -9 -15 112.49 12.40 -1 -9 -15 100.99 11.70 1 9 15 100.19 12.50 1 9 15 97.99 11.30 1 9 15 116.79 9.40 -2 -9 -15 8.60 3.60 -2 -9 -15 6.00 3.70 -2 -9 -15 11.40 3.80 2 9 15 11.10 4.70 2 9 15 10.60 3.90 2 9 15 6.40 3.70 -1 -3 -16 132.39 9.00 -1 -3 -16 143.89 10.30 1 3 16 145.79 11.40 1 3 16 123.79 12.80 0 -4 -16 4.30 2.80 0 4 16 4.00 3.50 0 4 16 7.80 4.00 0 4 16 4.90 4.00 -1 -4 -16 3.50 2.50 -1 -4 -16 7.30 2.90 1 4 16 6.40 3.90 1 4 16 8.30 4.30 1 4 16 8.30 3.90 -2 -4 -16 27.80 4.70 -2 -4 -16 34.70 6.10 2 4 16 25.40 6.00 2 4 16 34.70 7.00 0 -5 -16 1.90 2.10 0 5 16 -2.40 2.30 0 5 16 0.90 3.00 0 5 16 0.30 3.00 -1 -5 -16 118.09 11.70 1 5 16 79.99 10.60 1 5 16 68.39 9.70 -2 -5 -16 1.10 2.30 -2 -5 -16 0.20 1.60 2 5 16 2.30 3.20 0 -6 -16 22.20 5.30 0 -6 -16 18.70 5.30 0 6 16 17.80 5.80 0 6 16 15.40 5.10 0 6 16 21.00 6.20 -1 -6 -16 58.59 7.60 1 6 16 81.19 10.50 1 6 16 67.99 10.20 -2 -6 -16 48.80 6.10 -2 -6 -16 36.50 6.20 2 6 16 44.50 7.80 2 6 16 51.69 9.80 -1 -7 -16 36.50 7.20 -1 -7 -16 27.50 6.20 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 10256 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S1 S -0.01163(4) 0.38303(3) 0.86041(2) 0.01823(7) Uani 1 1 d . . . . . N1 N 0.42111(14) 0.44530(9) 0.73802(8) 0.01672(15) Uani 1 1 d D . . . . H1N H 0.545(2) 0.4883(14) 0.7322(13) 0.020 Uiso 1 1 d D U . . . N2 N 0.29318(15) 0.56806(9) 0.87556(8) 0.01694(16) Uani 1 1 d D . . . . H2N H 0.196(2) 0.5789(14) 0.9358(12) 0.020 Uiso 1 1 d D U . . . N3 N 0.49752(14) 0.64522(9) 0.83694(8) 0.01600(15) Uani 1 1 d D . . . . C1 C 0.24792(16) 0.46839(10) 0.82043(9) 0.01454(16) Uani 1 1 d D . . . . C2 C 0.41324(16) 0.35844(10) 0.65779(9) 0.01468(16) Uani 1 1 d D . . . . C3 C 0.23292(17) 0.37078(10) 0.58195(9) 0.01729(17) Uani 1 1 d . . . . . H3 H 0.107091 0.433886 0.586793 0.021 Uiso 1 1 calc R U . . . C4 C 0.23829(18) 0.29003(11) 0.49899(9) 0.01984(18) Uani 1 1 d . . . . . H4 H 0.115388 0.298028 0.447266 0.024 Uiso 1 1 calc R U . . . C5 C 0.42246(18) 0.19767(11) 0.49132(9) 0.01982(19) Uani 1 1 d . . . . . H5 H 0.425321 0.142677 0.434646 0.024 Uiso 1 1 calc R U . . . C6 C 0.60190(18) 0.18630(11) 0.56686(10) 0.02038(19) Uani 1 1 d . . . . . H6 H 0.727747 0.123283 0.561801 0.024 Uiso 1 1 calc R U . . . C7 C 0.59859(17) 0.26688(11) 0.65022(10) 0.01841(18) Uani 1 1 d . . . . . H7 H 0.722084 0.259282 0.701470 0.022 Uiso 1 1 calc R U . . . C8 C 0.52409(17) 0.74231(10) 0.88977(9) 0.01726(17) Uani 1 1 d D . . . . H8 H 0.408591 0.751166 0.954946 0.021 Uiso 1 1 calc R U . A 1 O1_1 O 0.8900(6) 0.8176(4) 0.7604(4) 0.0213(7) Uani 0.595(6) 1 d D U P B 1 C1_1 C 1.0577(5) 0.9200(3) 0.7433(3) 0.0240(5) Uani 0.595(6) 1 d D U P B 1 H1_1 H 1.195877 0.931366 0.685686 0.029 Uiso 0.595(6) 1 calc R U P B 1 C2_1 C 1.0017(6) 1.0022(4) 0.8184(4) 0.0242(6) Uani 0.595(6) 1 d D U P B 1 H2_1 H 1.090004 1.080525 0.822480 0.029 Uiso 0.595(6) 1 calc R U P B 1 C3_1 C 0.7848(11) 0.9494(8) 0.8906(7) 0.0231(8) Uani 0.595(6) 1 d D U P B 1 H3_1 H 0.699976 0.984947 0.952499 0.028 Uiso 0.595(6) 1 calc R U P B 1 C4_1 C 0.7235(13) 0.8380(10) 0.8532(10) 0.0158(10) Uani 0.595(6) 1 d D U P B 1 O1_2 O 0.7404(11) 0.9365(9) 0.9037(8) 0.0221(10) Uani 0.405(6) 1 d D U P B 2 C1_2 C 0.9464(9) 1.0078(5) 0.8557(5) 0.0234(8) Uani 0.405(6) 1 d D U P B 2 H1_2 H 0.996973 1.087864 0.876714 0.028 Uiso 0.405(6) 1 calc R U P B 2 C2_2 C 1.0671(7) 0.9494(5) 0.7750(4) 0.0228(7) Uani 0.405(6) 1 d D U P B 2 H2_2 H 1.215175 0.980229 0.729040 0.027 Uiso 0.405(6) 1 calc R U P B 2 C3_2 C 0.9313(13) 0.8318(9) 0.7709(8) 0.0192(9) Uani 0.405(6) 1 d D U P B 2 H3_2 H 0.972286 0.769256 0.722111 0.023 Uiso 0.405(6) 1 calc R U P B 2 C4_2 C 0.7346(19) 0.8265(15) 0.8494(14) 0.0165(13) Uani 0.405(6) 1 d D U P B 2 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 S1 0.01568(11) 0.02291(12) 0.01940(12) -0.01229(9) 0.00198(8) -0.00447(8) N1 0.0140(4) 0.0190(4) 0.0206(4) -0.0118(3) 0.0014(3) -0.0035(3) N2 0.0173(4) 0.0179(4) 0.0181(4) -0.0102(3) 0.0017(3) -0.0033(3) N3 0.0169(4) 0.0150(3) 0.0171(4) -0.0064(3) -0.0018(3) -0.0023(3) C1 0.0161(4) 0.0142(4) 0.0141(4) -0.0057(3) -0.0018(3) 0.0002(3) C2 0.0156(4) 0.0144(4) 0.0147(4) -0.0064(3) 0.0008(3) -0.0024(3) C3 0.0173(4) 0.0193(4) 0.0156(4) -0.0065(3) -0.0015(3) 0.0013(3) C4 0.0209(4) 0.0244(5) 0.0158(4) -0.0084(3) -0.0033(3) -0.0018(4) C5 0.0248(5) 0.0196(4) 0.0175(4) -0.0100(3) 0.0003(3) -0.0036(4) C6 0.0205(4) 0.0199(4) 0.0240(5) -0.0123(4) -0.0014(4) 0.0021(3) C7 0.0169(4) 0.0197(4) 0.0217(4) -0.0106(3) -0.0038(3) 0.0013(3) C8 0.0199(4) 0.0166(4) 0.0168(4) -0.0076(3) -0.0017(3) -0.0005(3) O1_1 0.0172(13) 0.0215(9) 0.0276(12) -0.0120(7) -0.0001(9) -0.0039(8) C1_1 0.0199(9) 0.0190(11) 0.0324(13) -0.0074(8) -0.0034(9) -0.0030(7) C2_1 0.0233(14) 0.0181(10) 0.0323(17) -0.0078(10) -0.0089(10) -0.0049(9) C3_1 0.030(2) 0.0177(14) 0.0265(15) -0.0119(12) -0.0085(13) -0.0035(13) C4_1 0.0172(13) 0.0137(18) 0.0174(16) -0.0068(13) -0.0006(11) 0.0001(11) O1_2 0.023(2) 0.0160(17) 0.0315(19) -0.0117(14) -0.0072(13) -0.0039(13) C1_2 0.025(2) 0.0164(13) 0.030(2) -0.0076(14) -0.0096(14) -0.0017(13) C2_2 0.0223(13) 0.0192(17) 0.0261(18) -0.0050(12) -0.0058(12) -0.0059(12) C3_2 0.019(2) 0.022(2) 0.0169(14) -0.0063(13) -0.0064(14) 0.0003(14) C4_2 0.026(3) 0.012(2) 0.017(2) -0.0096(16) -0.0103(18) 0.0021(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 N1 C2 127.07(8) . . ? C1 N1 H1N 116.1(9) . . ? C2 N1 H1N 116.8(9) . . ? C1 N2 N3 119.42(8) . . ? C1 N2 H2N 119.1(9) . . ? N3 N2 H2N 121.4(9) . . ? C8 N3 N2 115.84(8) . . ? N1 C1 N2 115.33(8) . . ? N1 C1 S1 125.59(7) . . ? N2 C1 S1 119.07(7) . . ? C7 C2 C3 120.34(9) . . ? C7 C2 N1 118.23(8) . . ? C3 C2 N1 121.30(8) . . ? C4 C3 C2 119.56(9) . . ? C4 C3 H3 120.2 . . ? C2 C3 H3 120.2 . . ? C5 C4 C3 120.45(9) . . ? C5 C4 H4 119.8 . . ? C3 C4 H4 119.8 . . ? C6 C5 C4 119.67(9) . . ? C6 C5 H5 120.2 . . ? C4 C5 H5 120.2 . . ? C5 C6 C7 120.40(9) . . ? C5 C6 H6 119.8 . . ? C7 C6 H6 119.8 . . ? C2 C7 C6 119.58(9) . . ? C2 C7 H7 120.2 . . ? C6 C7 H7 120.2 . . ? N3 C8 C4_2 117.0(5) . . ? N3 C8 C4_1 122.2(3) . . ? N3 C8 H8 118.9 . . ? C4_1 C8 H8 118.9 . . ? C1_1 O1_1 C4_1 105.1(4) . . ? C2_1 C1_1 O1_1 111.3(3) . . ? C2_1 C1_1 H1_1 124.3 . . ? O1_1 C1_1 H1_1 124.3 . . ? C1_1 C2_1 C3_1 106.8(3) . . ? C1_1 C2_1 H2_1 126.6 . . ? C3_1 C2_1 H2_1 126.6 . . ? C4_1 C3_1 C2_1 106.2(5) . . ? C4_1 C3_1 H3_1 126.9 . . ? C2_1 C3_1 H3_1 126.9 . . ? C3_1 C4_1 O1_1 110.6(4) . . ? C3_1 C4_1 C8 132.8(6) . . ? O1_1 C4_1 C8 116.6(5) . . ? C1_2 O1_2 C4_2 106.5(6) . . ? C2_2 C1_2 O1_2 110.5(5) . . ? C2_2 C1_2 H1_2 124.8 . . ? O1_2 C1_2 H1_2 124.8 . . ? C1_2 C2_2 C3_2 107.0(5) . . ? C1_2 C2_2 H2_2 126.5 . . ? C3_2 C2_2 H2_2 126.5 . . ? C4_2 C3_2 C2_2 106.9(6) . . ? C4_2 C3_2 H3_2 126.5 . . ? C2_2 C3_2 H3_2 126.5 . . ? C3_2 C4_2 O1_2 109.1(7) . . ? C3_2 C4_2 C8 137.9(9) . . ? O1_2 C4_2 C8 113.0(8) . . ? 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 S1 C1 1.6873(11) . ? N1 C1 1.3439(12) . ? N1 C2 1.4218(12) . ? N1 H1N 0.831(11) . ? N2 C1 1.3555(12) . ? N2 N3 1.3727(12) . ? N2 H2N 0.853(11) . ? N3 C8 1.2899(12) . ? C2 C7 1.3916(14) . ? C2 C3 1.3926(14) . ? C3 C4 1.3920(14) . ? C3 H3 0.9500 . ? C4 C5 1.3917(15) . ? C4 H4 0.9500 . ? C5 C6 1.3876(15) . ? C5 H5 0.9500 . ? C6 C7 1.3953(14) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C4_2 1.436(8) . ? C8 C4_1 1.444(5) . ? C8 H8 0.9500 . ? O1_1 C1_1 1.369(3) . ? O1_1 C4_1 1.386(7) . ? C1_1 C2_1 1.344(4) . ? C1_1 H1_1 0.9500 . ? C2_1 C3_1 1.422(6) . ? C2_1 H2_1 0.9500 . ? C3_1 C4_1 1.356(8) . ? C3_1 H3_1 0.9500 . ? O1_2 C1_2 1.363(5) . ? O1_2 C4_2 1.397(11) . ? C1_2 C2_2 1.336(5) . ? C1_2 H1_2 0.9500 . ? C2_2 C3_2 1.429(7) . ? C2_2 H2_2 0.9500 . ? C3_2 C4_2 1.344(11) . ? C3_2 H3_2 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 N2 N3 C8 177.21(8) . . . . ? C2 N1 C1 N2 -173.37(9) . . . . ? C2 N1 C1 S1 7.58(14) . . . . ? N3 N2 C1 N1 5.33(13) . . . . ? N3 N2 C1 S1 -175.56(7) . . . . ? C1 N1 C2 C7 -136.66(10) . . . . ? C1 N1 C2 C3 47.43(14) . . . . ? C7 C2 C3 C4 0.46(14) . . . . ? N1 C2 C3 C4 176.28(9) . . . . ? C2 C3 C4 C5 -0.14(15) . . . . ? C3 C4 C5 C6 -0.07(15) . . . . ? C4 C5 C6 C7 -0.03(15) . . . . ? C3 C2 C7 C6 -0.56(14) . . . . ? N1 C2 C7 C6 -176.50(9) . . . . ? C5 C6 C7 C2 0.34(15) . . . . ? N2 N3 C8 C4_2 -178.9(8) . . . . ? N2 N3 C8 C4_1 -176.2(6) . . . . ? C4_1 O1_1 C1_1 C2_1 -0.9(6) . . . . ? O1_1 C1_1 C2_1 C3_1 0.7(5) . . . . ? C1_1 C2_1 C3_1 C4_1 -0.3(8) . . . . ? C2_1 C3_1 C4_1 O1_1 -0.2(11) . . . . ? C2_1 C3_1 C4_1 C8 -179.5(10) . . . . ? C1_1 O1_1 C4_1 C3_1 0.7(10) . . . . ? C1_1 O1_1 C4_1 C8 -180.0(7) . . . . ? N3 C8 C4_1 C3_1 177.3(10) . . . . ? N3 C8 C4_1 O1_1 -1.8(12) . . . . ? C4_2 O1_2 C1_2 C2_2 0.3(10) . . . . ? O1_2 C1_2 C2_2 C3_2 -0.4(6) . . . . ? C1_2 C2_2 C3_2 C4_2 0.3(10) . . . . ? C2_2 C3_2 C4_2 O1_2 -0.2(14) . . . . ? C2_2 C3_2 C4_2 C8 178.6(17) . . . . ? C1_2 O1_2 C4_2 C3_2 -0.1(14) . . . . ? C1_2 O1_2 C4_2 C8 -179.1(10) . . . . ? N3 C8 C4_2 C3_2 -3(2) . . . . ? N3 C8 C4_2 O1_2 175.2(8) . . . . ?