#------------------------------------------------------------------------------ #$Date: 2025-01-18 01:05:02 +0200 (Sat, 18 Jan 2025) $ #$Revision: 297368 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573708.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_1573708 _journal_paper_doi 10.1039/D4SC08530B _chemical_formula_moiety 'C14 H11 Cl2 N3 S' _chemical_formula_sum 'C14 H11 Cl2 N3 S' _chemical_formula_weight 324.22 _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 92.336(4) _cell_angle_beta 96.812(11) _cell_angle_gamma 111.933(13) _cell_formula_units_Z 2 _cell_length_a 7.866(2) _cell_length_b 8.231(2) _cell_length_c 11.963(5) _cell_measurement_reflns_used 9954 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 31.4645 _cell_measurement_theta_min 2.679 _cell_volume 710.4(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 1.000 _diffrn_measured_fraction_theta_max 0.998 _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 0.0293 _diffrn_reflns_av_unetI/netI 0.0178 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 33050 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.518 _diffrn_reflns_theta_min 1.722 _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 0.595 _exptl_absorpt_correction_T_max 0.7462 _exptl_absorpt_correction_T_min 0.6913 _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 1.516 _exptl_crystal_description block _exptl_crystal_F_000 332 _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 0.443 _exptl_crystal_size_mid 0.297 _exptl_crystal_size_min 0.162 _refine_diff_density_max 0.481 _refine_diff_density_min -0.216 _refine_diff_density_rms 0.056 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 187 _refine_ls_number_reflns 4732 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.028 _refine_ls_R_factor_all 0.0297 _refine_ls_R_factor_gt 0.0264 _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^)+(0.0301P)^2^+0.3561P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0666 _refine_ls_wR_factor_ref 0.0683 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4300 _reflns_number_total 4732 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc08530b2.cif _cod_data_source_block Eisenreich_TSC_13_a _cod_original_cell_volume 710.3(4) _cod_database_code 1573708 _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 0.778 _shelx_estimated_absorpt_t_max 0.910 _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _shelx_res_file ; TITL Eisenreich_TSC_13_a.res in P-1 Eisenreich_TSC_13_a.res created by SHELXL-2019/3 at 11:52:51 on 12-May-2024 REM Old TITL Eisenreich_TSC_13 in P-1 REM SHELXT solution in P-1: R1 0.084, Rweak 0.004, Alpha 0.022 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C14 N3 Cl3 CELL 0.71073 7.8662 8.2306 11.9626 92.336 96.812 111.933 ZERR 2.000 0.0022 0.0022 0.0050 0.004 0.011 0.013 LATT 1 SFAC C H N S CL UNIT 28 22 6 2 4 DFIX 0.90 N1 H1n DANG 1.81 C1 H1n DANG 1.89 C2 H1n DFIX 0.90 N2 H2n DANG 1.86 N3 H2n DANG 1.85 C1 H2n TEMP -173.140 SIZE 0.162 0.297 0.443 L.S. 10 BOND $H CONF MORE -1 LIST 4 ACTA HTAB FMAP 2 PLAN 20 WGHT 0.030100 0.356100 FVAR 0.83837 CL1 5 0.252136 0.724475 0.976775 11.00000 0.03149 0.01483 = 0.01715 -0.00071 0.00205 0.01271 CL2 5 0.157734 0.049313 0.844152 11.00000 0.02141 0.01259 = 0.01486 0.00086 0.00219 0.00842 S1 4 0.119207 0.373516 0.386914 11.00000 0.02134 0.01910 = 0.00875 0.00171 0.00110 0.01314 N1 3 0.292389 0.228294 0.533634 11.00000 0.02046 0.01719 = 0.00901 0.00110 0.00040 0.01190 REM HFIX R2N-H H1N 2 0.329916 0.221745 0.601853 11.00000 -1.20000 N2 3 0.154620 0.399123 0.609471 11.00000 0.01899 0.01528 = 0.00831 0.00188 0.00165 0.01058 REM HFIX R2N-H H2N 2 0.086010 0.460095 0.603116 11.00000 -1.20000 N3 3 0.214671 0.361539 0.714029 11.00000 0.01495 0.01349 = 0.00908 0.00279 0.00136 0.00573 C1 1 0.193181 0.328863 0.515863 11.00000 0.01390 0.01147 = 0.01033 0.00065 0.00125 0.00498 C2 1 0.348089 0.144770 0.445647 11.00000 0.01644 0.01243 = 0.01026 0.00150 0.00127 0.00820 C3 1 0.215295 0.010063 0.371790 11.00000 0.01377 0.01503 = 0.01522 0.00034 0.00115 0.00652 AFIX 43 H3 2 0.087742 -0.026001 0.379019 11.00000 -1.20000 AFIX 0 C4 1 0.271369 -0.071210 0.287259 11.00000 0.01623 0.01534 = 0.01487 -0.00226 -0.00029 0.00609 AFIX 43 H4 2 0.181620 -0.162901 0.236253 11.00000 -1.20000 AFIX 0 C5 1 0.458419 -0.018771 0.277082 11.00000 0.01863 0.01645 = 0.01506 -0.00045 0.00330 0.00928 AFIX 43 H5 2 0.495886 -0.073811 0.218708 11.00000 -1.20000 AFIX 0 C6 1 0.590501 0.114158 0.352323 11.00000 0.01366 0.01750 = 0.01766 0.00178 0.00266 0.00630 AFIX 43 H6 2 0.718205 0.148789 0.345891 11.00000 -1.20000 AFIX 0 C7 1 0.535443 0.196787 0.437368 11.00000 0.01502 0.01296 = 0.01437 0.00068 -0.00011 0.00508 AFIX 43 H7 2 0.625141 0.287562 0.488981 11.00000 -1.20000 AFIX 0 C8 1 0.169141 0.428339 0.798848 11.00000 0.01608 0.01321 = 0.01075 0.00189 0.00124 0.00728 AFIX 43 H8 2 0.102044 0.502527 0.786637 11.00000 -1.20000 AFIX 0 C9 1 0.219493 0.391511 0.914620 11.00000 0.01326 0.01396 = 0.00951 0.00178 0.00261 0.00674 C10 1 0.260727 0.521478 1.004944 11.00000 0.01785 0.01411 = 0.01200 0.00138 0.00353 0.00774 C11 1 0.309465 0.495906 1.116183 11.00000 0.02252 0.01996 = 0.01043 -0.00051 0.00232 0.00859 AFIX 43 H11 2 0.337183 0.587193 1.174822 11.00000 -1.20000 AFIX 0 C12 1 0.317215 0.335147 1.140719 11.00000 0.02281 0.02310 = 0.01044 0.00414 0.00267 0.00995 AFIX 43 H12 2 0.352458 0.316646 1.216380 11.00000 -1.20000 AFIX 0 C13 1 0.273545 0.201537 1.054852 11.00000 0.01996 0.01740 = 0.01337 0.00562 0.00382 0.00899 AFIX 43 H13 2 0.277319 0.091077 1.071836 11.00000 -1.20000 AFIX 0 C14 1 0.224298 0.229369 0.944031 11.00000 0.01377 0.01323 = 0.01138 0.00160 0.00322 0.00616 HKLF 4 REM Eisenreich_TSC_13_a.res in P-1 REM wR2 = 0.0683, GooF = S = 1.026, Restrained GooF = 1.028 for all data REM R1 = 0.0264 for 4300 Fo > 4sig(Fo) and 0.0297 for all 4732 data REM 187 parameters refined using 6 restraints END WGHT 0.0304 0.3554 REM Instructions for potential hydrogen bonds EQIV $1 -x, -y+1, -z+1 HTAB N2 S1_$1 EQIV $2 -x+1, -y+1, -z+1 HTAB C7 S1_$2 HTAB C8 S1_$1 REM Highest difference peak 0.481, deepest hole -0.216, 1-sigma level 0.056 Q1 1 0.4440 0.1709 0.4373 11.00000 0.05 0.48 Q2 1 0.2814 0.0777 0.4078 11.00000 0.05 0.46 Q3 1 0.2599 -0.0244 0.3332 11.00000 0.05 0.46 Q4 1 0.2482 0.2215 1.0020 11.00000 0.05 0.46 Q5 1 0.5204 0.0462 0.3166 11.00000 0.05 0.46 Q6 1 0.5609 0.1547 0.3941 11.00000 0.05 0.44 Q7 1 0.1733 0.3621 0.5645 11.00000 0.05 0.44 Q8 1 0.3016 0.2749 1.0930 11.00000 0.05 0.44 Q9 1 0.2853 0.5042 1.0584 11.00000 0.05 0.43 Q10 1 0.3680 -0.0472 0.2856 11.00000 0.05 0.43 Q11 1 0.2463 0.4547 0.9586 11.00000 0.05 0.42 Q12 1 0.2187 0.3079 0.9235 11.00000 0.05 0.41 Q13 1 0.1887 0.4015 0.8585 11.00000 0.05 0.40 Q14 1 0.1702 0.3833 0.7581 11.00000 0.05 0.40 Q15 1 0.3204 0.4204 1.1279 11.00000 0.05 0.40 Q16 1 0.1604 0.3554 0.4578 11.00000 0.05 0.37 Q17 1 0.2468 0.2748 0.5240 11.00000 0.05 0.36 Q18 1 0.3113 0.1866 0.4854 11.00000 0.05 0.32 Q19 1 0.1838 0.3797 0.6614 11.00000 0.05 0.25 Q20 1 0.2525 0.3010 0.7247 11.00000 0.05 0.24 ; _shelx_res_checksum 14507 _shelx_hkl_file ; -1 0 0 89.49 2.20 -1 0 0 88.39 2.70 -1 0 0 88.29 2.30 -1 0 0 86.69 2.60 -1 0 0 87.39 2.10 1 0 0 87.99 2.10 1 0 0 81.79 2.60 1 0 0 92.49 2.20 1 0 0 83.19 2.60 1 0 0 88.99 2.60 1 0 0 89.49 2.60 1 0 0 86.69 2.30 -2 0 0 9797.22 187.48 -2 0 0 9700.23 187.88 2 0 0 9684.23 187.18 2 0 0 9999.00 187.38 -3 0 0 1512.85 32.70 -3 0 0 1517.55 30.70 -3 0 0 1595.44 32.60 -3 0 0 1549.74 31.20 -3 0 0 1561.64 32.70 3 0 0 1524.05 32.70 3 0 0 1563.14 30.00 3 0 0 1502.55 30.30 3 0 0 1505.85 32.50 3 0 0 1573.44 32.40 3 0 0 1524.15 31.20 -4 0 0 89.09 4.60 -4 0 0 90.39 3.80 -4 0 0 84.59 4.50 -4 0 0 84.99 4.60 -4 0 0 89.69 3.40 4 0 0 89.39 4.50 4 0 0 87.99 2.60 4 0 0 80.09 3.50 4 0 0 79.39 4.40 4 0 0 88.59 2.90 4 0 0 86.99 3.30 4 0 0 85.09 4.60 -5 0 0 32.00 2.10 -5 0 0 35.70 3.80 -5 0 0 38.20 4.00 -5 0 0 39.50 2.70 -5 0 0 31.10 3.80 5 0 0 25.30 3.20 5 0 0 32.90 2.20 5 0 0 31.40 1.70 5 0 0 40.30 4.20 5 0 0 28.90 2.30 5 0 0 23.80 3.10 -7 0 0 144.49 8.30 -7 0 0 148.99 8.00 -7 0 0 144.99 8.30 7 0 0 150.38 6.50 7 0 0 151.68 8.50 7 0 0 138.99 8.10 7 0 0 132.99 8.00 -8 0 0 37.60 5.40 -8 0 0 37.10 5.10 -8 0 0 42.00 5.80 8 0 0 33.30 5.00 8 0 0 54.69 6.70 8 0 0 41.70 5.80 -9 0 0 6.60 2.80 -9 0 0 4.10 2.40 9 0 0 1.40 2.20 9 0 0 3.00 2.20 -10 0 0 36.10 6.60 -10 0 0 23.20 5.20 10 0 0 23.70 5.20 10 0 0 29.50 5.70 10 -1 0 0.90 2.10 10 -1 0 0.50 2.00 -10 1 0 -0.90 1.80 -10 1 0 1.70 2.00 -10 1 0 -0.20 1.80 9 -1 0 158.28 10.00 9 -1 0 161.48 11.10 9 -1 0 150.38 9.80 -9 1 0 149.29 9.70 -9 1 0 153.98 9.10 -9 1 0 154.58 9.70 8 -1 0 27.90 4.70 8 -1 0 31.60 4.90 8 -1 0 42.60 6.00 8 -1 0 30.50 3.70 -8 1 0 32.70 4.90 -8 1 0 40.50 5.40 -8 1 0 38.70 5.00 7 -1 0 124.99 6.10 7 -1 0 141.99 7.80 7 -1 0 115.39 7.30 7 -1 0 134.09 7.60 -7 1 0 119.49 7.20 -7 1 0 124.19 7.50 -7 1 0 116.19 7.00 6 -1 0 11.40 1.50 6 -1 0 8.80 1.70 6 -1 0 9.70 2.30 6 -1 0 11.70 2.50 6 -1 0 10.20 2.40 -6 1 0 10.90 2.30 -6 1 0 6.40 1.80 -6 1 0 12.40 2.50 5 -1 0 333.67 10.90 5 -1 0 325.87 11.00 5 -1 0 337.07 7.90 5 -1 0 326.87 11.20 5 -1 0 339.07 8.60 5 -1 0 345.07 9.90 -5 1 0 332.87 11.20 -5 1 0 356.16 11.10 -5 1 0 338.27 9.00 -5 1 0 329.17 10.90 4 -1 0 10.10 1.70 4 -1 0 10.00 1.80 4 -1 0 9.80 1.70 4 -1 0 10.10 1.00 4 -1 0 8.90 1.40 4 -1 0 8.30 1.10 -4 1 0 7.60 1.50 -4 1 0 9.10 1.20 -4 1 0 10.70 1.50 -4 1 0 7.20 1.50 -4 1 0 10.10 1.80 3 -1 0 25.60 1.80 3 -1 0 26.00 1.30 3 -1 0 20.50 2.00 3 -1 0 30.90 2.20 3 -1 0 27.20 2.10 3 -1 0 24.00 1.40 -3 1 0 28.00 2.10 -3 1 0 26.50 1.40 -3 1 0 20.70 2.10 -3 1 0 27.60 2.00 -3 1 0 23.80 1.50 2 -1 0 2920.21 57.49 2 -1 0 2985.40 57.79 2 -1 0 2889.41 56.89 2 -1 0 2861.51 57.29 2 -1 0 2882.71 56.79 2 -1 0 2997.00 57.79 -2 1 0 2958.30 56.99 -2 1 0 3084.49 57.89 -2 1 0 2880.31 57.69 -2 1 0 2975.60 56.49 -2 1 0 3044.10 57.39 1 -1 0 622.14 12.70 1 -1 0 631.94 12.90 1 -1 0 627.94 12.70 1 -1 0 630.14 12.80 1 -1 0 629.44 12.50 1 -1 0 623.94 12.30 -1 1 0 616.74 12.70 -1 1 0 617.94 12.80 -1 1 0 625.34 12.60 -1 1 0 587.64 12.80 -1 1 0 632.34 12.90 0 -1 0 41.50 1.30 0 -1 0 43.20 1.40 0 -1 0 42.10 1.50 0 -1 0 44.30 1.40 0 -1 0 46.10 1.40 0 1 0 44.40 1.50 0 1 0 42.80 1.40 0 1 0 40.30 1.30 0 1 0 46.00 1.50 0 1 0 43.50 1.40 0 1 0 42.20 1.40 -1 -1 0 5077.59 102.29 -1 -1 0 5427.66 102.39 1 1 0 5395.66 101.59 1 1 0 5291.27 101.89 1 1 0 5112.49 101.89 1 1 0 5502.85 102.39 -2 -1 0 132.09 3.60 -2 -1 0 135.39 4.90 -2 -1 0 133.79 3.50 -2 -1 0 135.89 4.20 -2 -1 0 130.49 4.70 2 1 0 139.09 4.60 2 1 0 130.39 3.70 2 1 0 131.79 3.50 2 1 0 130.49 4.70 2 1 0 130.49 4.70 2 1 0 137.49 3.40 2 1 0 133.59 4.60 -3 -1 0 14.90 1.70 -3 -1 0 12.10 1.90 -3 -1 0 12.20 1.80 -3 -1 0 12.80 2.00 -3 -1 0 11.30 0.90 3 1 0 10.70 0.80 3 1 0 10.10 1.70 3 1 0 11.00 1.80 3 1 0 13.60 1.90 3 1 0 12.50 1.30 3 1 0 12.50 0.90 3 1 0 11.10 1.70 -4 -1 0 6.70 0.80 -4 -1 0 5.40 1.50 -4 -1 0 5.20 1.20 -4 -1 0 7.90 1.80 -4 -1 0 7.90 1.80 4 1 0 7.80 0.80 4 1 0 3.60 1.20 4 1 0 6.20 1.50 4 1 0 2.90 1.30 4 1 0 7.20 1.20 4 1 0 7.60 0.80 4 1 0 7.80 0.90 4 1 0 7.10 1.70 -5 -1 0 857.91 22.50 -5 -1 0 852.51 22.60 -5 -1 0 868.71 20.60 -5 -1 0 837.32 22.00 5 1 0 818.72 21.80 5 1 0 789.82 22.20 5 1 0 803.62 21.70 5 1 0 853.51 22.00 5 1 0 860.61 19.20 -6 -1 0 25.70 3.90 -6 -1 0 34.80 4.30 -6 -1 0 29.60 4.20 -6 -1 0 39.20 4.00 6 1 0 29.00 4.00 6 1 0 30.60 4.20 6 1 0 26.90 4.10 6 1 0 30.50 2.90 -7 -1 0 13.00 3.00 -7 -1 0 6.40 2.40 -7 -1 0 10.50 2.90 7 1 0 14.40 3.40 7 1 0 11.30 3.00 7 1 0 12.40 3.00 -8 -1 0 2.40 2.10 -8 -1 0 -0.20 1.60 -8 -1 0 1.50 1.80 8 1 0 4.10 2.30 8 1 0 0.90 1.80 8 1 0 1.00 1.80 -9 -1 0 3.70 2.50 -9 -1 0 0.10 2.00 9 1 0 4.50 2.90 9 1 0 5.00 2.80 -10 -1 0 104.69 10.90 -10 -1 0 100.59 10.90 10 1 0 79.69 9.80 10 1 0 71.89 8.90 11 -2 0 87.79 10.30 11 -2 0 75.69 9.40 -11 2 0 94.79 10.20 -11 2 0 92.39 9.00 10 -2 0 108.89 11.30 10 -2 0 100.89 9.90 -10 2 0 96.79 7.60 -10 2 0 84.29 9.20 9 -2 0 -0.90 1.60 9 -2 0 0.60 1.50 9 -2 0 -0.10 1.20 9 -2 0 2.50 1.90 -9 2 0 3.50 2.30 -9 2 0 1.40 1.70 -9 2 0 0.10 1.50 8 -2 0 1.00 1.10 8 -2 0 1.50 1.40 8 -2 0 -0.50 1.20 8 -2 0 2.00 1.70 -8 2 0 -0.30 1.10 -8 2 0 1.40 1.50 -8 2 0 -0.30 1.30 -8 2 0 0.00 1.40 7 -2 0 109.29 5.80 7 -2 0 104.89 6.50 7 -2 0 105.69 6.60 7 -2 0 102.89 6.80 -7 2 0 111.39 6.50 -7 2 0 107.29 6.50 -7 2 0 102.19 6.40 6 -2 0 486.55 15.10 6 -2 0 510.65 12.60 6 -2 0 497.55 11.60 6 -2 0 512.95 15.40 6 -2 0 501.95 14.20 6 -2 0 519.95 15.90 -6 2 0 491.35 15.50 -6 2 0 486.85 14.80 -6 2 0 501.25 15.20 -6 2 0 496.45 15.10 5 -2 0 51.29 2.40 5 -2 0 49.60 3.70 5 -2 0 53.59 3.70 5 -2 0 50.49 3.80 5 -2 0 51.49 3.30 5 -2 0 51.49 2.80 -5 2 0 57.49 4.00 -5 2 0 53.59 2.40 -5 2 0 55.89 3.80 -5 2 0 50.49 3.50 -5 2 0 49.90 3.60 4 -2 0 62.79 2.90 4 -2 0 60.19 2.30 4 -2 0 60.19 3.30 4 -2 0 54.59 3.50 4 -2 0 56.59 3.40 4 -2 0 59.79 3.40 4 -2 0 58.79 2.50 -4 2 0 64.19 3.70 -4 2 0 62.29 3.60 -4 2 0 60.39 3.30 -4 2 0 61.69 2.30 -4 2 0 62.39 3.70 3 -2 0 1824.82 34.70 3 -2 0 1780.12 35.80 3 -2 0 1780.52 36.30 3 -2 0 1779.92 36.50 3 -2 0 1764.02 35.30 3 -2 0 1736.43 36.80 -3 2 0 1742.03 36.60 -3 2 0 1811.52 36.10 -3 2 0 1747.43 34.70 -3 2 0 1785.62 36.70 2 -2 0 98.79 3.50 2 -2 0 98.49 3.50 2 -2 0 100.09 3.20 2 -2 0 101.19 3.70 2 -2 0 98.59 3.40 2 -2 0 99.99 2.90 -2 2 0 104.79 3.60 -2 2 0 104.29 3.30 -2 2 0 99.59 3.50 -2 2 0 101.09 3.50 -2 2 0 99.79 3.50 1 -2 0 257.47 6.30 1 -2 0 271.97 6.20 1 -2 0 261.77 6.50 1 -2 0 260.37 6.20 1 -2 0 243.28 6.30 1 -2 0 260.57 6.50 -1 2 0 254.07 6.10 -1 2 0 272.07 6.40 -1 2 0 262.37 6.30 -1 2 0 259.57 6.30 -1 2 0 258.37 6.50 -1 2 0 266.37 6.20 0 -2 0 6.80 0.90 0 -2 0 6.00 0.70 0 -2 0 5.90 0.90 0 -2 0 6.60 0.70 0 -2 0 8.90 0.90 0 2 0 7.20 0.80 0 2 0 5.70 0.80 0 2 0 6.90 0.80 0 2 0 8.10 0.90 0 2 0 7.80 1.00 0 2 0 7.20 0.80 -1 -2 0 1786.02 35.40 -1 -2 0 1775.52 36.50 -1 -2 0 1785.22 36.00 -1 -2 0 1778.02 35.40 -1 -2 0 1772.12 36.50 -1 -2 0 1842.62 34.90 1 2 0 1746.83 36.00 1 2 0 1812.02 36.30 1 2 0 1819.12 36.40 1 2 0 1791.12 35.70 1 2 0 1810.02 35.10 1 2 0 1813.92 36.30 -2 -2 0 1065.49 24.00 -2 -2 0 1054.19 23.10 -2 -2 0 1075.59 22.20 -2 -2 0 1099.29 24.10 -2 -2 0 1055.39 22.00 2 2 0 1080.99 23.80 2 2 0 1076.29 23.60 2 2 0 1096.49 23.90 2 2 0 1056.69 23.20 2 2 0 1114.99 21.50 2 2 0 1051.59 21.70 -3 -2 0 39.30 1.90 -3 -2 0 35.10 2.50 -3 -2 0 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514.45 14.30 5 -4 0 498.65 12.80 5 -4 0 504.95 15.00 5 -4 0 487.85 13.90 -5 4 0 522.85 14.30 -5 4 0 526.15 14.60 -5 4 0 496.35 14.10 -5 4 0 504.75 13.30 4 -4 0 562.44 14.70 4 -4 0 592.34 14.20 4 -4 0 589.94 15.30 4 -4 0 591.54 14.80 4 -4 0 583.24 13.20 4 -4 0 576.74 15.70 -4 4 0 607.04 15.20 -4 4 0 591.24 15.20 -4 4 0 591.84 14.10 -4 4 0 592.74 15.00 3 -4 0 828.62 19.10 3 -4 0 799.42 18.20 3 -4 0 809.32 17.60 3 -4 0 800.82 18.20 3 -4 0 797.72 18.70 3 -4 0 791.32 19.20 -3 4 0 809.22 18.30 -3 4 0 788.22 18.60 -3 4 0 807.22 18.50 -3 4 0 836.92 17.80 -3 4 0 786.22 18.50 2 -4 0 12.60 1.70 2 -4 0 14.10 1.80 2 -4 0 11.00 1.50 2 -4 0 13.40 1.50 2 -4 0 11.70 1.40 2 -4 0 14.70 1.80 -2 4 0 10.70 1.40 -2 4 0 13.90 1.50 -2 4 0 11.30 1.40 -2 4 0 14.40 1.70 -2 4 0 13.90 1.70 1 -4 0 468.35 11.00 1 -4 0 438.86 11.20 1 -4 0 460.85 11.40 1 -4 0 414.46 11.10 1 -4 0 461.05 11.60 1 -4 0 465.55 11.30 -1 4 0 445.46 10.90 -1 4 0 454.35 10.70 -1 4 0 438.46 11.20 -1 4 0 458.55 11.30 -1 4 0 441.86 11.20 0 -4 0 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112.59 8.40 -6 -7 0 18.50 4.80 -6 -7 0 21.40 5.20 6 7 0 26.30 5.70 6 7 0 26.30 5.90 10 -8 0 14.70 4.00 10 -8 0 19.40 5.00 -10 8 0 26.10 4.40 -10 8 0 27.40 4.90 9 -8 0 366.56 13.60 9 -8 0 390.16 16.40 9 -8 0 389.96 17.30 -9 8 0 411.36 15.80 -9 8 0 398.36 15.10 8 -8 0 273.27 10.80 8 -8 0 245.78 12.60 8 -8 0 268.87 12.60 -8 8 0 253.57 10.60 -8 8 0 253.37 11.00 -8 8 0 245.48 11.10 7 -8 0 6.10 1.90 7 -8 0 7.70 2.60 7 -8 0 10.30 2.80 7 -8 0 6.40 2.00 -7 8 0 5.50 1.90 -7 8 0 2.90 1.70 -7 8 0 7.70 2.30 6 -8 0 158.78 8.20 6 -8 0 163.98 7.70 6 -8 0 154.78 8.50 -6 8 0 144.59 7.50 -6 8 0 154.38 7.50 -6 8 0 160.08 7.80 5 -8 0 557.14 15.30 5 -8 0 536.35 17.30 5 -8 0 559.44 17.40 5 -8 0 554.14 16.50 -5 8 0 536.95 16.10 -5 8 0 555.14 16.50 -5 8 0 559.44 16.30 4 -8 0 93.39 5.20 4 -8 0 93.39 5.60 4 -8 0 89.09 5.90 4 -8 0 83.79 5.70 -4 8 0 93.09 5.30 -4 8 0 72.99 5.00 -4 8 0 98.09 5.50 -4 8 0 88.49 5.40 3 -8 0 304.67 11.70 3 -8 0 308.37 11.50 3 -8 0 322.17 11.00 3 -8 0 300.77 11.20 -3 8 0 306.07 10.80 -3 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482.85 18.60 8 -9 0 495.65 16.80 -8 9 0 491.95 17.10 -8 9 0 488.65 16.20 7 -9 0 134.39 7.60 7 -9 0 136.59 8.60 -7 9 0 124.69 7.10 -7 9 0 137.79 7.80 6 -9 0 4.10 1.80 6 -9 0 8.00 2.70 -6 9 0 7.20 2.20 -6 9 0 5.70 2.00 5 -9 0 -1.10 0.80 5 -9 0 1.10 1.00 5 -9 0 2.30 1.30 5 -9 0 -0.10 1.30 -5 9 0 0.90 1.30 -5 9 0 3.20 1.60 4 -9 0 20.50 3.40 4 -9 0 13.10 2.80 4 -9 0 17.10 3.30 4 -9 0 12.30 2.60 -4 9 0 24.10 3.60 -4 9 0 18.10 3.10 3 -9 0 241.28 10.80 3 -9 0 216.68 9.80 3 -9 0 224.48 9.70 3 -9 0 239.08 10.30 -3 9 0 238.68 10.00 -3 9 0 221.48 9.80 2 -9 0 278.17 11.50 2 -9 0 238.18 10.50 2 -9 0 247.98 10.70 -2 9 0 263.57 9.50 -2 9 0 247.38 10.70 -2 9 0 245.68 10.60 1 -9 0 18.90 3.40 1 -9 0 17.50 3.30 1 -9 0 11.80 2.80 1 -9 0 11.00 2.80 -1 9 0 9.60 2.60 -1 9 0 15.60 2.70 -1 9 0 11.70 2.80 0 -9 0 197.48 9.80 0 -9 0 198.08 10.30 0 -9 0 230.18 10.30 0 9 0 186.28 9.80 0 9 0 204.48 10.60 0 9 0 218.18 9.50 -1 -9 0 174.98 10.10 -1 -9 0 157.38 9.40 -1 -9 0 162.28 9.70 1 9 0 173.68 9.20 1 9 0 174.78 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113.79 8.60 1 9 -1 210.68 10.00 1 9 -1 184.28 10.40 -1 -9 1 192.48 10.60 -1 -9 1 184.18 9.80 -1 -9 1 184.38 10.20 0 9 -1 120.09 7.70 0 9 -1 123.69 7.00 0 9 -1 102.29 6.90 0 -9 1 112.89 7.70 0 -9 1 109.49 7.10 0 -9 1 109.69 7.30 0 -9 1 150.78 16.10 -1 9 -1 59.89 5.40 -1 9 -1 51.09 5.60 -1 9 -1 51.69 5.60 1 -9 1 60.29 6.30 1 -9 1 53.39 5.80 1 -9 1 49.70 5.80 -2 9 -1 57.99 5.80 -2 9 -1 51.39 5.40 -2 9 -1 50.79 4.80 2 -9 1 52.79 5.80 2 -9 1 42.90 5.10 2 -9 1 52.39 6.00 -3 9 -1 62.79 4.30 -3 9 -1 46.80 5.00 -3 9 -1 62.59 4.80 3 -9 1 63.29 5.00 3 -9 1 57.19 6.20 3 -9 1 57.89 6.00 3 -9 1 60.69 6.00 -4 9 -1 227.98 9.60 -4 9 -1 238.38 9.90 4 -9 1 245.58 9.80 4 -9 1 230.08 10.40 4 -9 1 221.28 10.50 4 -9 1 240.88 11.10 -5 9 -1 83.69 5.70 -5 9 -1 83.39 5.60 5 -9 1 87.39 5.40 5 -9 1 87.79 6.50 5 -9 1 95.69 6.90 5 -9 1 81.29 5.90 -6 9 -1 73.49 5.30 -6 9 -1 71.19 5.30 6 -9 1 77.09 5.80 6 -9 1 84.89 6.80 -7 9 -1 -0.80 1.00 -7 9 -1 0.10 1.30 7 -9 1 0.20 1.40 7 -9 1 0.30 1.30 -8 9 -1 40.50 5.10 -8 9 -1 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282.97 11.80 6 3 -5 289.77 12.40 6 3 -5 291.17 12.30 -6 -3 5 280.17 13.20 -6 -3 5 275.07 11.40 -6 -3 5 264.77 13.40 5 3 -5 38.00 4.70 5 3 -5 33.90 4.00 5 3 -5 48.70 3.90 5 3 -5 45.00 4.60 5 3 -5 34.70 4.30 -5 -3 5 52.59 5.30 -5 -3 5 50.29 5.00 -5 -3 5 48.80 6.20 -5 -3 5 49.90 6.10 -5 -3 5 47.90 5.10 4 3 -5 562.44 17.20 4 3 -5 595.44 15.40 4 3 -5 548.05 17.10 4 3 -5 605.84 16.40 4 3 -5 586.34 16.70 -4 -3 5 599.74 17.40 -4 -3 5 581.24 15.80 -4 -3 5 569.44 17.20 -4 -3 5 567.44 18.60 -4 -3 5 553.44 18.50 3 3 -5 8.60 2.00 3 3 -5 11.80 2.20 3 3 -5 13.00 1.90 3 3 -5 13.00 2.10 -3 -3 5 14.10 2.00 -3 -3 5 11.90 2.40 -3 -3 5 14.10 2.60 -3 -3 5 11.30 2.20 -3 -3 5 13.20 2.90 -3 -3 5 11.30 2.50 2 3 -5 121.29 5.90 2 3 -5 139.19 5.50 2 3 -5 133.39 4.70 2 3 -5 116.39 5.90 -2 -3 5 124.09 4.40 -2 -3 5 128.59 6.80 -2 -3 5 128.19 6.10 -2 -3 5 116.49 6.20 -2 -3 5 136.69 6.50 -2 -3 5 124.49 6.50 1 3 -5 319.27 8.60 1 3 -5 329.37 10.80 1 3 -5 333.07 9.60 1 3 -5 339.27 7.00 -1 -3 5 318.07 10.70 -1 -3 5 322.37 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174.78 10.90 -7 7 -9 145.69 10.20 7 -7 9 174.38 12.60 7 -7 9 143.29 10.10 7 -7 9 175.78 11.90 -8 7 -9 15.80 3.70 -8 7 -9 18.90 4.80 -8 7 -9 19.30 4.30 8 -7 9 23.60 6.00 8 -7 9 13.10 4.30 8 -7 9 25.30 5.50 6 6 -9 33.30 5.60 6 6 -9 17.20 4.10 -6 -6 9 31.50 6.40 -6 -6 9 27.80 6.40 5 6 -9 38.30 5.90 5 6 -9 52.19 6.50 -5 -6 9 47.30 8.10 -5 -6 9 43.10 7.30 4 6 -9 0.20 1.60 4 6 -9 2.50 1.80 4 6 -9 6.10 3.90 -4 -6 9 3.10 2.90 -4 -6 9 5.20 2.50 -4 -6 9 6.70 3.00 -4 -6 9 3.00 2.50 3 6 -9 23.60 3.80 3 6 -9 14.00 3.30 3 6 -9 19.00 3.90 -3 -6 9 17.70 4.30 -3 -6 9 19.30 4.30 -3 -6 9 18.90 4.70 -3 -6 9 19.50 4.40 -3 -6 9 27.00 4.60 2 6 -9 137.29 8.40 2 6 -9 136.99 6.50 2 6 -9 136.69 7.40 2 6 -9 117.09 8.20 -2 -6 9 121.49 9.00 -2 -6 9 131.89 9.60 -2 -6 9 121.89 9.40 -2 -6 9 117.69 8.10 -2 -6 9 134.89 9.50 1 6 -9 581.74 17.30 1 6 -9 583.14 16.00 1 6 -9 576.34 19.40 -1 -6 9 531.55 20.60 -1 -6 9 574.64 21.10 -1 -6 9 572.44 20.00 -1 -6 9 573.64 21.20 0 6 -9 50.09 5.00 0 6 -9 38.80 5.50 0 6 -9 48.60 3.80 0 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459.75 16.80 0 5 -9 454.55 13.30 0 5 -9 473.95 14.80 0 -5 9 456.95 17.50 0 -5 9 457.65 16.70 0 -5 9 426.86 16.70 0 -5 9 430.86 16.50 0 -5 9 445.06 17.00 -1 5 -9 397.76 15.70 -1 5 -9 386.56 13.70 -1 5 -9 393.76 12.80 1 -5 9 410.76 15.70 1 -5 9 393.26 14.90 1 -5 9 375.36 15.20 1 -5 9 364.06 15.10 1 -5 9 378.66 15.50 -2 5 -9 16.40 3.10 -2 5 -9 14.90 3.20 -2 5 -9 11.00 2.50 -2 5 -9 15.10 3.60 2 -5 9 14.80 3.60 2 -5 9 13.80 3.20 2 -5 9 14.90 3.10 2 -5 9 13.10 3.20 2 -5 9 9.80 2.80 -3 5 -9 281.37 10.10 -3 5 -9 292.17 12.30 3 -5 9 261.17 12.60 3 -5 9 272.67 12.90 3 -5 9 289.97 13.70 3 -5 9 283.97 12.50 3 -5 9 292.37 12.20 -4 5 -9 594.74 20.20 -4 5 -9 602.24 18.20 -4 5 -9 627.74 20.30 4 -5 9 600.44 21.20 4 -5 9 643.54 22.60 4 -5 9 650.03 20.60 4 -5 9 618.84 20.20 4 -5 9 600.14 20.80 -5 5 -9 14.10 3.40 -5 5 -9 10.10 2.90 -5 5 -9 13.10 3.00 5 -5 9 14.00 3.40 5 -5 9 16.80 3.90 5 -5 9 13.50 3.30 5 -5 9 16.40 3.60 5 -5 9 6.50 3.20 -6 5 -9 180.28 10.90 -6 5 -9 189.28 11.10 -6 5 -9 188.58 10.20 6 -5 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163.28 9.20 4 -4 9 171.38 9.50 4 -4 9 173.08 9.30 4 -4 9 158.38 8.60 4 -4 9 163.58 10.20 4 -4 9 163.98 9.50 -5 4 -9 12.80 3.10 -5 4 -9 15.70 3.70 -5 4 -9 9.50 2.90 5 -4 9 9.70 3.20 5 -4 9 16.30 3.60 5 -4 9 17.30 3.90 5 -4 9 17.30 3.50 -6 4 -9 426.36 17.70 -6 4 -9 431.16 16.70 6 -4 9 426.16 19.00 6 -4 9 418.06 17.50 6 -4 9 443.66 17.40 -7 4 -9 2.20 2.20 -7 4 -9 0.90 1.70 7 -4 9 0.50 2.00 7 -4 9 0.90 2.00 7 -4 9 -0.30 1.60 -8 4 -9 49.70 7.00 -8 4 -9 58.29 8.30 8 -4 9 61.79 9.40 8 -4 9 50.09 7.40 8 -4 9 52.39 7.80 -9 4 -9 95.79 10.30 -9 4 -9 111.69 11.40 9 -4 9 116.49 13.60 9 -4 9 104.29 11.70 8 3 -9 1.60 2.00 8 3 -9 5.80 2.70 -8 -3 9 4.40 3.00 -8 -3 9 2.50 2.40 7 3 -9 22.30 4.20 7 3 -9 22.30 4.10 7 3 -9 18.60 4.40 -7 -3 9 19.20 5.10 -7 -3 9 23.80 5.50 6 3 -9 50.49 6.50 6 3 -9 55.99 6.00 6 3 -9 50.39 6.10 -6 -3 9 45.90 7.00 -6 -3 9 49.80 6.60 -6 -3 9 50.29 7.50 5 3 -9 69.69 7.20 5 3 -9 76.79 5.20 5 3 -9 66.49 6.80 5 3 -9 69.49 7.60 -5 -3 9 71.99 7.70 -5 -3 9 80.09 9.30 -5 -3 9 72.79 8.30 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73.19 9.40 8 -3 9 50.39 8.10 8 -3 9 48.40 7.90 -9 3 -9 2.10 2.40 -9 3 -9 3.00 2.20 -9 3 -9 2.40 2.30 9 -3 9 2.50 2.20 9 -3 9 1.80 2.80 9 -3 9 1.40 2.50 9 2 -9 -1.60 2.10 -9 -2 9 1.40 2.80 8 2 -9 9.70 3.20 8 2 -9 8.20 3.60 8 2 -9 8.30 3.70 -8 -2 9 12.90 4.30 -8 -2 9 11.90 4.50 7 2 -9 10.80 3.10 7 2 -9 9.10 2.60 7 2 -9 5.20 2.40 -7 -2 9 18.40 4.80 -7 -2 9 6.60 3.30 -7 -2 9 9.90 3.20 6 2 -9 8.30 2.30 6 2 -9 7.20 2.30 6 2 -9 7.30 2.50 6 2 -9 6.40 2.50 -6 -2 9 16.20 4.20 -6 -2 9 15.80 4.20 -6 -2 9 12.20 3.30 5 2 -9 217.88 11.20 5 2 -9 216.88 8.70 5 2 -9 208.88 10.40 5 2 -9 209.28 10.40 -5 -2 9 226.68 12.20 -5 -2 9 220.38 11.10 -5 -2 9 219.18 11.20 -5 -2 9 229.38 12.10 4 2 -9 0.60 1.20 4 2 -9 0.80 1.20 4 2 -9 3.30 2.10 4 2 -9 0.70 0.90 -4 -2 9 2.50 1.70 -4 -2 9 2.30 1.80 -4 -2 9 0.50 1.20 -4 -2 9 0.40 1.30 3 2 -9 0.00 1.00 3 2 -9 2.60 1.20 3 2 -9 5.40 1.90 3 2 -9 1.50 1.30 -3 -2 9 2.00 1.60 -3 -2 9 4.50 2.00 -3 -2 9 2.00 1.50 -3 -2 9 5.40 2.30 -3 -2 9 2.00 1.60 2 2 -9 40.60 4.60 2 2 -9 43.30 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17 433.96 19.70 1 -3 17 400.66 19.20 3 2 -17 21.20 5.10 3 2 -17 22.40 5.20 3 2 -17 23.90 4.90 -3 -2 17 21.60 5.30 -3 -2 17 22.10 5.40 2 2 -17 1.20 2.20 2 2 -17 6.30 3.10 2 2 -17 0.30 1.90 -2 -2 17 2.90 2.70 -2 -2 17 1.20 2.00 1 2 -17 3.80 2.60 1 2 -17 6.50 2.90 -1 -2 17 8.70 3.60 -1 -2 17 5.30 3.00 -1 -2 17 7.20 3.50 0 2 -17 19.00 4.90 0 2 -17 9.70 3.70 0 -2 17 11.50 3.80 0 -2 17 19.90 5.00 -1 2 -17 7.10 3.20 -1 2 -17 11.30 3.70 -1 2 -17 1.90 2.80 1 -2 17 10.40 3.70 1 -2 17 7.90 3.70 3 1 -17 98.49 11.00 3 1 -17 71.69 8.30 3 1 -17 85.09 9.80 -3 -1 17 82.89 10.10 -3 -1 17 89.39 10.70 2 1 -17 77.99 9.80 2 1 -17 82.39 8.70 2 1 -17 81.49 9.30 -2 -1 17 82.09 10.00 -2 -1 17 78.09 9.80 1 1 -17 21.30 5.40 1 1 -17 20.20 4.70 1 1 -17 24.10 5.00 -1 -1 17 20.50 4.90 -1 -1 17 32.20 6.40 -1 -1 17 20.00 5.30 0 1 -17 35.10 6.70 0 1 -17 33.00 5.90 0 1 -17 35.00 8.20 0 -1 17 49.60 7.60 0 -1 17 35.50 6.40 -1 1 -17 0.20 2.20 4 0 -17 32.20 6.50 4 0 -17 41.40 6.80 -4 0 17 52.89 8.50 -4 0 17 48.00 7.90 -4 0 17 45.00 7.10 3 0 -17 104.09 11.20 3 0 -17 103.19 10.50 -3 0 17 105.99 11.20 -3 0 17 102.29 10.60 -3 0 17 111.89 11.50 2 0 -17 4.50 3.00 2 0 -17 4.30 2.90 -2 0 17 6.40 3.30 -2 0 17 7.40 3.40 -2 0 17 3.30 3.20 1 0 -17 56.29 8.10 1 0 -17 58.39 8.00 1 0 -17 53.59 7.20 -1 0 17 42.20 7.00 -1 0 17 42.10 6.70 0 0 -17 111.59 10.70 0 0 -17 119.09 11.30 0 0 -17 120.49 9.30 0 0 17 100.69 10.20 4 -1 -17 121.59 9.30 4 -1 -17 110.49 11.20 -4 1 17 155.18 11.40 -4 1 17 118.79 11.80 -4 1 17 116.99 12.20 3 -1 -17 128.79 10.20 3 -1 -17 119.39 9.50 -3 1 17 129.09 10.30 -3 1 17 125.49 12.10 -3 1 17 140.89 10.80 2 -1 -17 65.59 8.40 2 -1 -17 67.29 8.10 2 -1 -17 59.49 8.10 -2 1 17 67.79 8.20 -2 1 17 68.99 8.60 -2 1 17 57.09 7.90 1 -1 -17 100.59 10.10 1 -1 -17 83.39 9.20 -1 1 17 87.69 9.20 -1 1 17 93.59 9.80 -1 1 17 81.79 9.30 0 -1 -17 2.50 2.40 3 -2 -17 130.09 9.40 3 -2 -17 128.99 10.00 3 -2 -17 132.09 10.40 -3 2 17 125.89 12.00 -3 2 17 123.79 9.90 2 -2 -17 113.59 11.00 2 -2 -17 123.29 9.50 -2 2 17 126.29 11.90 -2 2 17 134.49 10.10 1 -2 -17 6.50 2.70 1 -2 -17 13.00 4.10 1 -2 -17 4.90 2.70 -1 2 17 9.50 3.00 -1 2 17 6.30 2.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 92383 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 Cl1 Cl 0.25214(4) 0.72448(3) 0.97677(2) 0.02021(6) Uani 1 1 d . . . . . Cl2 Cl 0.15773(4) 0.04931(3) 0.84415(2) 0.01577(6) Uani 1 1 d . . . . . S1 S 0.11921(4) 0.37352(3) 0.38691(2) 0.01488(6) Uani 1 1 d . . . . . N1 N 0.29239(13) 0.22829(12) 0.53363(7) 0.01432(16) Uani 1 1 d D . . . . H1N H 0.330(2) 0.2217(19) 0.6019(10) 0.017 Uiso 1 1 d D U . . . N2 N 0.15462(12) 0.39912(11) 0.60947(7) 0.01301(15) Uani 1 1 d D . . . . H2N H 0.0860(19) 0.4601(18) 0.6031(11) 0.016 Uiso 1 1 d D U . . . N3 N 0.21467(12) 0.36154(11) 0.71403(7) 0.01240(15) Uani 1 1 d D . . . . C1 C 0.19318(14) 0.32886(12) 0.51586(8) 0.01191(16) Uani 1 1 d D . . . . C2 C 0.34809(14) 0.14477(13) 0.44565(8) 0.01229(17) Uani 1 1 d D . . . . C3 C 0.21530(14) 0.01006(13) 0.37179(9) 0.01448(18) Uani 1 1 d . . . . . H3 H 0.087742 -0.026001 0.379019 0.017 Uiso 1 1 calc R U . . . C4 C 0.27137(15) -0.07121(14) 0.28726(9) 0.01579(18) Uani 1 1 d . . . . . H4 H 0.181620 -0.162901 0.236253 0.019 Uiso 1 1 calc R U . . . C5 C 0.45842(15) -0.01877(14) 0.27708(9) 0.01593(18) Uani 1 1 d . . . . . H5 H 0.495886 -0.073811 0.218708 0.019 Uiso 1 1 calc R U . . . C6 C 0.59050(14) 0.11416(14) 0.35232(9) 0.01613(18) Uani 1 1 d . . . . . H6 H 0.718205 0.148789 0.345891 0.019 Uiso 1 1 calc R U . . . C7 C 0.53544(14) 0.19679(13) 0.43737(8) 0.01440(18) Uani 1 1 d . . . . . H7 H 0.625141 0.287562 0.488981 0.017 Uiso 1 1 calc R U . . . C8 C 0.16914(14) 0.42834(13) 0.79885(8) 0.01288(17) Uani 1 1 d . . . . . H8 H 0.102044 0.502527 0.786637 0.015 Uiso 1 1 calc R U . . . C9 C 0.21949(13) 0.39151(13) 0.91462(8) 0.01169(16) Uani 1 1 d . . . . . C10 C 0.26073(15) 0.52148(13) 1.00494(8) 0.01404(17) Uani 1 1 d . . . . . C11 C 0.30946(16) 0.49591(15) 1.11618(9) 0.01756(19) Uani 1 1 d . . . . . H11 H 0.337183 0.587193 1.174822 0.021 Uiso 1 1 calc R U . . . C12 C 0.31722(16) 0.33515(15) 1.14072(9) 0.0183(2) Uani 1 1 d . . . . . H12 H 0.352458 0.316646 1.216380 0.022 Uiso 1 1 calc R U . . . C13 C 0.27354(15) 0.20154(14) 1.05485(9) 0.01611(18) Uani 1 1 d . . . . . H13 H 0.277319 0.091077 1.071836 0.019 Uiso 1 1 calc R U . . . C14 C 0.22430(14) 0.22937(13) 0.94403(8) 0.01236(17) 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 Cl1 0.03149(14) 0.01483(11) 0.01715(12) -0.00071(8) 0.00205(10) 0.01271(10) Cl2 0.02141(12) 0.01259(10) 0.01486(11) 0.00086(8) 0.00219(8) 0.00842(9) S1 0.02134(12) 0.01910(12) 0.00875(10) 0.00171(8) 0.00110(8) 0.01314(10) N1 0.0205(4) 0.0172(4) 0.0090(3) 0.0011(3) 0.0004(3) 0.0119(3) N2 0.0190(4) 0.0153(4) 0.0083(3) 0.0019(3) 0.0017(3) 0.0106(3) N3 0.0150(4) 0.0135(4) 0.0091(3) 0.0028(3) 0.0014(3) 0.0057(3) C1 0.0139(4) 0.0115(4) 0.0103(4) 0.0007(3) 0.0013(3) 0.0050(3) C2 0.0164(4) 0.0124(4) 0.0103(4) 0.0015(3) 0.0013(3) 0.0082(3) C3 0.0138(4) 0.0150(4) 0.0152(4) 0.0003(3) 0.0012(3) 0.0065(4) C4 0.0162(4) 0.0153(4) 0.0149(4) -0.0023(3) -0.0003(3) 0.0061(4) C5 0.0186(5) 0.0164(4) 0.0151(4) -0.0004(3) 0.0033(4) 0.0093(4) C6 0.0137(4) 0.0175(4) 0.0177(5) 0.0018(4) 0.0027(3) 0.0063(4) C7 0.0150(4) 0.0130(4) 0.0144(4) 0.0007(3) -0.0001(3) 0.0051(3) C8 0.0161(4) 0.0132(4) 0.0107(4) 0.0019(3) 0.0012(3) 0.0073(3) C9 0.0133(4) 0.0140(4) 0.0095(4) 0.0018(3) 0.0026(3) 0.0067(3) C10 0.0178(4) 0.0141(4) 0.0120(4) 0.0014(3) 0.0035(3) 0.0077(4) C11 0.0225(5) 0.0200(5) 0.0104(4) -0.0005(3) 0.0023(4) 0.0086(4) C12 0.0228(5) 0.0231(5) 0.0104(4) 0.0041(4) 0.0027(4) 0.0100(4) C13 0.0200(5) 0.0174(4) 0.0134(4) 0.0056(3) 0.0038(4) 0.0090(4) C14 0.0138(4) 0.0132(4) 0.0114(4) 0.0016(3) 0.0032(3) 0.0062(3) 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 124.26(8) . . ? C1 N1 H1N 116.2(10) . . ? C2 N1 H1N 119.4(10) . . ? C1 N2 N3 119.21(8) . . ? C1 N2 H2N 120.3(9) . . ? N3 N2 H2N 120.3(9) . . ? C8 N3 N2 116.00(9) . . ? N1 C1 N2 116.21(9) . . ? N1 C1 S1 124.20(8) . . ? N2 C1 S1 119.59(8) . . ? C7 C2 C3 121.00(9) . . ? C7 C2 N1 119.15(9) . . ? C3 C2 N1 119.83(9) . . ? C4 C3 C2 119.28(10) . . ? C4 C3 H3 120.4 . . ? C2 C3 H3 120.4 . . ? C3 C4 C5 120.30(10) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? C6 C5 C4 120.06(9) . . ? C6 C5 H5 120.0 . . ? C4 C5 H5 120.0 . . ? C5 C6 C7 120.04(10) . . ? C5 C6 H6 120.0 . . ? C7 C6 H6 120.0 . . ? C2 C7 C6 119.31(9) . . ? C2 C7 H7 120.3 . . ? C6 C7 H7 120.3 . . ? N3 C8 C9 120.85(9) . . ? N3 C8 H8 119.6 . . ? C9 C8 H8 119.6 . . ? C14 C9 C10 115.86(9) . . ? C14 C9 C8 124.31(9) . . ? C10 C9 C8 119.80(9) . . ? C11 C10 C9 122.90(10) . . ? C11 C10 Cl1 118.10(8) . . ? C9 C10 Cl1 119.00(8) . . ? C10 C11 C12 119.14(10) . . ? C10 C11 H11 120.4 . . ? C12 C11 H11 120.4 . . ? C13 C12 C11 120.06(10) . . ? C13 C12 H12 120.0 . . ? C11 C12 H12 120.0 . . ? C12 C13 C14 119.96(10) . . ? C12 C13 H13 120.0 . . ? C14 C13 H13 120.0 . . ? C13 C14 C9 122.03(9) . . ? C13 C14 Cl2 116.33(8) . . ? C9 C14 Cl2 121.57(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 Cl1 C10 1.7420(11) . ? Cl2 C14 1.7394(11) . ? S1 C1 1.6871(11) . ? N1 C1 1.3405(13) . ? N1 C2 1.4310(13) . ? N1 H1N 0.845(12) . ? N2 C1 1.3562(13) . ? N2 N3 1.3725(12) . ? N2 H2N 0.863(11) . ? N3 C8 1.2837(13) . ? C2 C7 1.3899(15) . ? C2 C3 1.3918(14) . ? C3 C4 1.3913(14) . ? C3 H3 0.9500 . ? C4 C5 1.3923(15) . ? C4 H4 0.9500 . ? C5 C6 1.3912(15) . ? C5 H5 0.9500 . ? C6 C7 1.3976(15) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C9 1.4699(14) . ? C8 H8 0.9500 . ? C9 C14 1.4068(14) . ? C9 C10 1.4073(14) . ? C10 C11 1.3871(15) . ? C11 C12 1.3886(16) . ? C11 H11 0.9500 . ? C12 C13 1.3872(15) . ? C12 H12 0.9500 . ? C13 C14 1.3890(15) . ? C13 H13 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 -178.16(9) . . . . ? C2 N1 C1 N2 -179.30(9) . . . . ? C2 N1 C1 S1 -0.29(15) . . . . ? N3 N2 C1 N1 -1.20(14) . . . . ? N3 N2 C1 S1 179.74(7) . . . . ? C1 N1 C2 C7 114.59(12) . . . . ? C1 N1 C2 C3 -67.14(14) . . . . ? C7 C2 C3 C4 -1.16(15) . . . . ? N1 C2 C3 C4 -179.40(9) . . . . ? C2 C3 C4 C5 0.29(15) . . . . ? C3 C4 C5 C6 0.68(16) . . . . ? C4 C5 C6 C7 -0.81(16) . . . . ? C3 C2 C7 C6 1.04(15) . . . . ? N1 C2 C7 C6 179.29(9) . . . . ? C5 C6 C7 C2 -0.05(15) . . . . ? N2 N3 C8 C9 177.62(9) . . . . ? N3 C8 C9 C14 -35.65(15) . . . . ? N3 C8 C9 C10 146.54(10) . . . . ? C14 C9 C10 C11 2.10(15) . . . . ? C8 C9 C10 C11 -179.92(10) . . . . ? C14 C9 C10 Cl1 -178.34(7) . . . . ? C8 C9 C10 Cl1 -0.35(13) . . . . ? C9 C10 C11 C12 -0.44(17) . . . . ? Cl1 C10 C11 C12 179.99(9) . . . . ? C10 C11 C12 C13 -1.07(17) . . . . ? C11 C12 C13 C14 0.82(17) . . . . ? C12 C13 C14 C9 0.97(16) . . . . ? C12 C13 C14 Cl2 -175.99(8) . . . . ? C10 C9 C14 C13 -2.35(15) . . . . ? C8 C9 C14 C13 179.76(10) . . . . ? C10 C9 C14 Cl2 174.46(7) . . . . ? C8 C9 C14 Cl2 -3.43(14) . . . . ?