#------------------------------------------------------------------------------ #$Date: 2025-01-18 01:05:02 +0200 (Sat, 18 Jan 2025) $ #$Revision: 297368 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573709.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_1573709 _journal_paper_doi 10.1039/D4SC08530B _chemical_absolute_configuration ad _chemical_formula_moiety 'C14 H14 N4 O S' _chemical_formula_sum 'C14 H14 N4 O S' _chemical_formula_weight 286.35 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _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 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.643(6) _cell_length_b 7.435(7) _cell_length_c 28.49(3) _cell_measurement_reflns_used 8722 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 31.488 _cell_measurement_theta_min 2.8315 _cell_volume 1407(2) _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 0.999 _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 0.0418 _diffrn_reflns_av_unetI/netI 0.0275 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_number 30967 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.578 _diffrn_reflns_theta_min 1.429 _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 0.231 _exptl_absorpt_correction_T_max 0.7462 _exptl_absorpt_correction_T_min 0.6794 _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 yellow _exptl_crystal_density_diffrn 1.352 _exptl_crystal_description block _exptl_crystal_F_000 600 _exptl_crystal_recrystallization_method 'Crystals were obtained at room temperature from ethanol by slow solvent evaporation.' _exptl_crystal_size_max 0.953 _exptl_crystal_size_mid 0.338 _exptl_crystal_size_min 0.297 _refine_diff_density_max 0.324 _refine_diff_density_min -0.197 _refine_diff_density_rms 0.046 _refine_ls_abs_structure_details ; Flack x determined using 1815 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.01(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 188 _refine_ls_number_reflns 4712 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.059 _refine_ls_R_factor_all 0.0342 _refine_ls_R_factor_gt 0.0324 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.2952P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0787 _refine_ls_wR_factor_ref 0.0797 _reflns_Friedel_coverage 0.730 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.998 _reflns_number_gt 4508 _reflns_number_total 4712 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc08530b2.cif _cod_data_source_block Eisenreich_TSC_22_a _cod_database_code 1573709 _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 0.789 _shelx_estimated_absorpt_t_max 0.935 _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _shelx_res_file ; TITL Eisenreich_TSC_22_a.res in P2(1)2(1)2(1) Eisenreich_TSC_22_a.res created by SHELXL-2019/3 at 11:43:37 on 12-May-2024 REM Old TITL Eisenreich_TSC_22 in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1): R1 0.077, Rweak 0.024, Alpha 0.001 REM 3.243 for 26 systematic absences, Orientation as input REM Flack x = 0.009 ( 0.022 ) from 1137 Parsons' quotients REM Formula found by SHELXT: C14 N4 O S CELL 0.71073 6.6429 7.4353 28.4905 90.000 90.000 90.000 ZERR 4.000 0.0064 0.0067 0.0282 0.000 0.000 0.000 LATT -1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H N O S UNIT 56 56 16 4 4 DFIX 0.90 N2 H2n DANG 1.85 N3 H2n DANG 1.84 C1 H2n DFIX 0.90 N1 H1n DANG 1.80 C1 H1n DANG 1.86 C2 H1n TEMP -173.150 SIZE 0.297 0.338 1.08 L.S. 10 BOND $H CONF MORE -1 LIST 7 ACTA HTAB FMAP 2 PLAN 20 WGHT 0.038700 0.295200 FVAR 0.84070 S1 5 0.224220 0.718249 0.389818 11.00000 0.01967 0.01582 = 0.02046 -0.00511 -0.00158 0.00511 O1 4 0.880447 0.555753 0.484897 11.00000 0.01790 0.02402 = 0.01812 -0.00283 -0.00271 0.00146 N1 3 0.150237 0.449670 0.327203 11.00000 0.01770 0.01547 = 0.01800 -0.00284 -0.00441 0.00530 REM HFIX R2N-H H1N 2 0.197964 0.352219 0.315051 11.00000 -1.20000 N2 3 0.418014 0.418959 0.376263 11.00000 0.01661 0.01300 = 0.01734 -0.00280 -0.00318 0.00388 REM HFIX R2N-H H2N 2 0.499204 0.457616 0.397900 11.00000 -1.20000 N3 3 0.461371 0.262733 0.353467 11.00000 0.02431 0.01506 = 0.02429 -0.00561 -0.00599 0.00602 N4 3 0.755759 0.373052 0.426187 11.00000 0.01658 0.01535 = 0.01563 0.00103 -0.00096 0.00248 C1 1 0.258564 0.520779 0.362538 11.00000 0.01498 0.01398 = 0.01383 0.00115 0.00098 0.00179 C2 1 -0.025594 0.513484 0.304492 11.00000 0.01523 0.01454 = 0.01625 0.00254 -0.00232 0.00051 C3 1 -0.169227 0.621691 0.326397 11.00000 0.01562 0.01933 = 0.01568 0.00180 0.00153 0.00078 AFIX 43 H3 2 -0.149857 0.660775 0.357820 11.00000 -1.20000 AFIX 0 C4 1 -0.341082 0.671736 0.301739 11.00000 0.01416 0.02028 = 0.02081 0.00392 0.00186 0.00221 AFIX 43 H4 2 -0.438544 0.746065 0.316544 11.00000 -1.20000 AFIX 0 C5 1 -0.372869 0.614992 0.255825 11.00000 0.01481 0.02208 = 0.02240 0.00523 -0.00337 -0.00082 AFIX 43 H5 2 -0.490903 0.650130 0.239382 11.00000 -1.20000 AFIX 0 C6 1 -0.229862 0.506198 0.234251 11.00000 0.02113 0.02193 = 0.01883 -0.00032 -0.00490 -0.00117 AFIX 43 H6 2 -0.250406 0.466486 0.202922 11.00000 -1.20000 AFIX 0 C7 1 -0.057056 0.455338 0.258327 11.00000 0.01844 0.01723 = 0.01818 -0.00247 -0.00172 0.00177 AFIX 43 H7 2 0.040013 0.380902 0.243419 11.00000 -1.20000 AFIX 0 C8 1 0.624514 0.178827 0.364556 11.00000 0.02720 0.01629 = 0.02635 -0.00766 -0.00801 0.00801 AFIX 43 H8 2 0.647724 0.070938 0.347533 11.00000 -1.20000 AFIX 0 C9 1 0.779821 0.223211 0.399201 11.00000 0.01946 0.01539 = 0.01999 0.00073 -0.00328 0.00444 C10 1 0.946853 0.112204 0.402787 11.00000 0.02508 0.01726 = 0.02633 -0.00091 -0.00311 0.00891 AFIX 43 H10 2 0.959560 0.008671 0.383473 11.00000 -1.20000 AFIX 0 C11 1 1.096280 0.155958 0.435464 11.00000 0.01820 0.02202 = 0.02931 0.00601 -0.00201 0.00789 AFIX 43 H11 2 1.212451 0.082407 0.438581 11.00000 -1.20000 AFIX 0 C12 1 1.073365 0.306722 0.463080 11.00000 0.01602 0.02389 = 0.02171 0.00537 -0.00347 0.00127 AFIX 43 H12 2 1.172457 0.339148 0.485584 11.00000 -1.20000 AFIX 0 C13 1 0.899096 0.410953 0.456944 11.00000 0.01663 0.01801 = 0.01463 0.00372 0.00147 -0.00009 C14 1 0.711183 0.672030 0.476821 11.00000 0.02372 0.02289 = 0.02249 -0.00633 -0.00238 0.00546 AFIX 137 H14A 2 0.721477 0.724982 0.445414 11.00000 -1.50000 H14B 2 0.710287 0.768039 0.500387 11.00000 -1.50000 H14C 2 0.586344 0.602372 0.479156 11.00000 -1.50000 AFIX 0 HKLF 4 REM Eisenreich_TSC_22_a.res in P2(1)2(1)2(1) REM wR2 = 0.0797, GooF = S = 1.057, Restrained GooF = 1.059 for all data REM R1 = 0.0324 for 4508 Fo > 4sig(Fo) and 0.0342 for all 4712 data REM 188 parameters refined using 6 restraints END WGHT 0.0387 0.2951 REM Instructions for potential hydrogen bonds HTAB N1 N3 HTAB N2 N4 HTAB C3 S1 EQIV $1 x+1, y-1, z HTAB C10 S1_$1 EQIV $2 x-1/2, -y+3/2, -z+1 HTAB C14 O1_$2 REM Highest difference peak 0.324, deepest hole -0.197, 1-sigma level 0.046 Q1 1 0.6924 0.2110 0.3820 11.00000 0.05 0.32 Q2 1 -0.2381 0.6584 0.3110 11.00000 0.05 0.32 Q3 1 -0.3277 0.6565 0.2774 11.00000 0.05 0.30 Q4 1 -0.3172 0.5386 0.2503 11.00000 0.05 0.30 Q5 1 -0.0847 0.5824 0.3152 11.00000 0.05 0.29 Q6 1 0.8497 0.1557 0.4039 11.00000 0.05 0.28 Q7 1 1.0181 0.1496 0.4194 11.00000 0.05 0.28 Q8 1 -0.1455 0.4960 0.2486 11.00000 0.05 0.27 Q9 1 0.5384 0.2287 0.3661 11.00000 0.05 0.26 Q10 1 0.8274 0.3864 0.4421 11.00000 0.05 0.25 Q11 1 0.9810 0.3522 0.4601 11.00000 0.05 0.25 Q12 1 1.0837 0.2370 0.4452 11.00000 0.05 0.24 Q13 1 -0.0721 0.4767 0.2840 11.00000 0.05 0.23 Q14 1 0.0465 0.4876 0.3177 11.00000 0.05 0.22 Q15 1 0.3444 0.4709 0.3658 11.00000 0.05 0.21 Q16 1 0.2340 0.6132 0.3734 11.00000 0.05 0.21 Q17 1 0.2200 0.5033 0.3407 11.00000 0.05 0.20 Q18 1 0.0996 0.7551 0.3863 11.00000 0.05 0.19 Q19 1 0.6606 0.4103 0.4316 11.00000 0.05 0.19 Q20 1 0.1012 0.6856 0.3910 11.00000 0.05 0.19 ; _shelx_res_checksum 33555 _shelx_hkl_file ; 1 0 0 1.30 0.40 1 0 0 0.40 0.60 1 0 0 0.30 0.50 1 0 0 0.20 0.30 -1 0 0 -0.10 0.30 2 0 0 2571.44 70.19 2 0 0 2527.85 71.29 -2 0 0 2636.84 68.09 2 0 0 2566.04 67.29 3 0 0 1.10 1.40 3 0 0 0.40 1.20 3 0 0 -0.10 0.50 -3 0 0 1.00 0.90 4 0 0 95.59 7.70 4 0 0 93.79 4.70 -4 0 0 101.79 5.00 -4 0 0 119.19 11.40 -4 0 0 102.89 6.00 4 0 0 115.69 9.30 -5 0 0 2.90 1.80 5 0 0 2.10 3.00 5 0 0 2.80 2.70 -5 0 0 1.20 2.70 -5 0 0 3.20 1.50 6 0 0 976.70 37.30 6 0 0 965.80 32.50 -6 0 0 969.60 39.30 6 0 0 927.31 39.30 7 0 0 7.20 4.00 7 0 0 6.00 3.00 -7 0 0 6.40 4.50 7 0 0 8.90 3.90 8 0 0 77.79 13.00 8 0 0 110.39 14.00 8 0 0 88.99 10.60 -8 0 0 92.79 14.60 -9 0 0 3.80 5.90 9 0 0 2.20 5.60 9 0 0 -1.10 4.40 9 0 0 -1.70 3.50 0 -1 0 0.70 0.40 0 -1 0 0.10 0.30 0 1 0 -0.10 0.30 1 1 0 1622.74 43.30 -1 -1 0 1588.34 41.20 1 1 0 1600.74 41.80 1 -1 0 1600.34 43.50 1 1 0 1546.65 42.60 -1 1 0 1616.54 42.90 1 -1 0 1548.15 42.10 1 -1 0 1613.04 43.20 1 -1 0 1555.14 42.70 2 -1 0 317.47 13.00 2 -1 0 316.27 10.70 2 -1 0 315.07 11.50 -2 -1 0 310.37 9.10 -2 1 0 335.57 11.10 2 -1 0 319.97 11.40 2 1 0 323.37 9.60 2 1 0 303.17 11.00 -2 1 0 296.87 11.30 3 1 0 81.09 6.30 3 -1 0 70.29 5.10 3 1 0 72.39 3.40 3 1 0 71.89 7.40 -3 1 0 78.09 5.20 3 -1 0 93.09 6.30 -3 1 0 82.89 4.80 3 1 0 78.59 5.20 -3 -1 0 76.09 3.70 3 -1 0 86.99 4.70 4 1 0 234.38 7.50 -4 -1 0 228.08 13.20 4 -1 0 227.58 9.40 -4 1 0 213.38 9.30 4 -1 0 209.78 13.10 4 1 0 231.78 9.50 4 -1 0 218.08 11.80 4 1 0 212.98 12.30 4 1 0 211.28 10.40 -4 1 0 220.78 10.60 -4 -1 0 206.48 8.40 4 1 0 220.58 13.20 5 -1 0 21.70 3.20 5 1 0 25.00 6.10 5 1 0 16.40 3.70 -5 1 0 20.50 3.20 -5 1 0 16.90 3.60 5 1 0 14.10 4.10 5 -1 0 23.00 6.10 5 -1 0 16.60 4.40 -5 -1 0 12.00 4.50 6 1 0 949.51 37.70 6 -1 0 1005.10 37.30 -6 1 0 923.71 39.30 6 -1 0 965.20 40.30 6 1 0 983.80 33.80 6 1 0 967.50 39.80 -6 1 0 997.90 33.80 -6 -1 0 989.70 39.10 7 -1 0 5.40 4.30 -7 -1 0 8.20 4.80 -7 1 0 7.60 5.50 7 -1 0 8.90 4.20 7 1 0 5.90 4.90 7 1 0 9.00 3.90 7 1 0 13.60 5.40 8 -1 0 109.99 13.90 -8 -1 0 193.18 20.20 8 1 0 147.79 17.00 -8 1 0 117.29 16.10 8 -1 0 142.79 17.90 8 1 0 141.59 11.50 9 1 0 14.60 5.70 9 -1 0 13.90 5.40 -9 -1 0 14.60 8.10 9 -1 0 6.80 6.60 9 1 0 17.00 7.30 9 -1 0 13.20 6.10 -9 1 0 9.70 7.70 0 2 0 43.80 3.20 0 2 0 48.10 2.10 0 -2 0 46.80 3.10 0 -2 0 60.49 2.70 0 -2 0 48.90 3.20 1 -2 0 5.80 1.70 1 -2 0 15.90 2.40 -1 2 0 10.90 2.10 -1 -2 0 8.60 1.50 -1 -2 0 10.80 1.50 1 2 0 7.00 1.40 1 2 0 7.20 1.40 -1 -2 0 8.20 1.60 1 2 0 6.70 1.60 1 -2 0 11.60 2.00 1 -2 0 9.20 1.00 2 -2 0 1117.29 31.30 -2 -2 0 1119.99 31.90 2 -2 0 1105.79 32.50 -2 2 0 1108.79 32.70 2 2 0 1083.39 33.30 2 -2 0 1117.69 33.30 -2 -2 0 1100.59 29.30 -2 -2 0 1073.29 32.80 2 2 0 1104.29 32.10 2 -2 0 1053.39 33.80 -2 2 0 1112.19 33.40 2 2 0 1084.39 30.80 3 2 0 250.57 12.20 -3 2 0 228.38 11.10 3 2 0 228.88 8.30 3 -2 0 225.28 10.80 3 -2 0 207.88 9.90 3 -2 0 221.28 9.90 -3 -2 0 222.48 11.30 3 2 0 239.18 10.40 -3 2 0 232.38 10.20 3 -2 0 222.98 12.30 -4 -2 0 415.76 18.70 4 -2 0 424.96 20.20 4 -2 0 384.86 15.30 4 -2 0 431.56 17.50 4 -2 0 417.26 17.10 -4 2 0 410.06 17.20 -4 2 0 407.76 15.80 4 2 0 405.16 16.60 4 2 0 404.56 12.70 4 2 0 415.76 18.70 5 2 0 35.50 6.70 5 -2 0 29.90 6.70 -5 -2 0 20.00 4.90 -5 2 0 22.90 4.10 -5 2 0 28.90 5.10 5 2 0 23.50 4.50 5 -2 0 27.80 5.00 6 2 0 28.40 6.80 6 -2 0 23.10 7.00 6 -2 0 25.00 5.90 -6 -2 0 21.50 6.00 6 2 0 32.20 5.90 -6 2 0 28.30 5.50 7 2 0 97.99 12.90 7 2 0 108.09 11.50 7 -2 0 110.69 12.60 7 -2 0 81.69 12.70 -7 -2 0 118.09 14.50 -8 -2 0 13.70 6.00 8 -2 0 32.20 8.10 8 2 0 22.50 7.00 -8 2 0 28.40 9.30 8 -2 0 16.80 7.70 8 2 0 14.20 5.20 9 -2 0 6.30 6.00 9 2 0 -1.40 3.60 -9 2 0 3.40 6.50 -9 -2 0 -2.20 4.30 9 2 0 3.80 5.00 9 -2 0 -1.70 4.30 0 -3 0 7.30 1.40 0 3 0 -0.40 0.60 0 -3 0 -0.50 0.70 0 3 0 0.20 0.40 0 -3 0 -0.30 0.70 1 3 0 12.40 2.10 -1 -3 0 11.90 2.10 1 3 0 9.90 1.90 -1 -3 0 9.70 2.10 1 -3 0 8.80 1.70 1 -3 0 6.00 1.70 1 3 0 10.40 2.10 1 -3 0 7.30 2.20 -1 3 0 9.50 2.30 -2 3 0 82.09 6.30 -2 -3 0 88.79 5.50 2 -3 0 78.59 6.10 -2 -3 0 70.49 5.10 2 3 0 68.69 4.50 2 -3 0 77.79 6.00 2 -3 0 73.69 3.70 -2 3 0 75.79 5.80 2 3 0 67.39 5.40 2 3 0 79.79 5.10 -2 -3 0 80.39 4.00 3 -3 0 92.09 7.10 -3 3 0 87.59 6.60 3 3 0 88.39 7.10 -3 -3 0 88.59 3.50 3 -3 0 64.79 7.40 3 -3 0 84.09 5.30 3 3 0 80.49 5.00 -3 -3 0 90.49 6.70 -3 3 0 96.59 7.30 -3 -3 0 84.79 5.80 3 3 0 92.79 6.20 4 -3 0 1315.07 42.30 -4 -3 0 1310.57 42.30 4 3 0 1292.27 40.30 -4 3 0 1333.77 41.00 4 -3 0 1279.87 45.00 4 -3 0 1318.27 39.60 4 3 0 1253.47 37.90 4 3 0 1264.47 43.10 -4 3 0 1246.58 42.20 -5 3 0 473.75 21.30 5 3 0 476.25 19.80 5 -3 0 478.05 21.20 5 -3 0 438.06 23.60 -5 3 0 467.15 19.10 -5 -3 0 447.86 21.40 5 3 0 467.85 22.50 5 -3 0 445.86 19.20 6 -3 0 217.38 17.00 6 3 0 189.88 12.50 -6 3 0 204.48 13.80 6 3 0 222.98 15.90 -6 -3 0 190.68 14.20 6 -3 0 212.98 13.10 -6 3 0 208.58 11.90 7 3 0 2.70 4.30 -7 3 0 3.20 3.30 -7 -3 0 10.70 5.30 7 -3 0 6.70 5.70 7 3 0 2.80 3.20 7 -3 0 7.40 3.90 8 -3 0 12.20 7.30 8 3 0 0.10 4.60 -8 -3 0 -0.20 4.40 8 3 0 2.20 4.00 9 -3 0 0.40 4.30 -9 3 0 -1.40 6.80 9 3 0 -3.10 3.90 9 3 0 -1.20 3.50 -9 -3 0 2.90 3.50 0 -4 0 137.89 6.30 0 4 0 132.59 7.90 0 -4 0 141.09 8.10 0 -4 0 138.49 7.60 0 4 0 132.19 4.90 1 -4 0 111.19 6.60 -1 -4 0 125.49 5.90 1 4 0 122.89 6.20 1 -4 0 119.09 6.60 -1 -4 0 106.29 7.10 -1 -4 0 106.49 6.60 -1 4 0 122.19 7.90 1 4 0 127.49 7.30 1 -4 0 117.99 7.80 -2 4 0 194.48 11.00 2 -4 0 208.88 8.90 2 4 0 211.08 10.40 -2 -4 0 204.88 8.90 2 -4 0 212.18 11.60 -2 4 0 214.38 6.10 2 4 0 209.18 9.60 -2 4 0 206.28 11.60 2 4 0 211.88 9.90 -2 -4 0 215.58 9.40 2 -4 0 187.58 10.70 3 4 0 3.30 2.20 3 -4 0 8.80 3.20 3 -4 0 8.30 1.80 3 4 0 3.20 1.70 -3 4 0 5.90 2.50 3 4 0 5.00 2.00 -3 4 0 3.90 2.50 3 -4 0 6.60 3.10 -3 -4 0 4.20 1.40 -3 -4 0 3.90 2.30 -3 -4 0 5.20 2.30 -4 4 0 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2085.39 57.89 -1 -4 -2 2048.70 58.49 -1 4 2 1934.91 59.49 1 4 -2 2020.30 57.59 1 4 -2 2035.40 55.89 -1 -4 -2 2014.80 57.69 -1 -4 -2 2105.39 55.59 1 4 2 2045.70 56.29 1 -4 -2 1993.70 57.09 -1 -4 2 2075.99 57.59 -1 4 -2 2061.39 59.69 1 -4 -2 2073.29 59.99 -1 -4 2 1981.70 58.49 -1 -4 2 2019.40 55.79 1 4 2 2075.79 56.79 1 4 2 2024.40 58.09 1 -4 -2 2028.50 56.79 -1 4 -2 2073.09 60.19 2 4 -2 348.17 14.40 2 -4 2 373.56 16.40 -2 -4 -2 336.37 13.30 -2 -4 -2 346.17 13.30 -2 4 2 359.46 15.90 -2 4 2 353.66 10.20 2 -4 2 354.56 15.80 2 4 -2 390.86 14.90 2 -4 2 353.26 13.30 2 4 -2 363.16 13.00 -2 -4 -2 342.17 14.90 2 4 -2 353.76 13.60 -2 -4 2 348.47 13.40 -2 -4 2 351.06 12.70 2 -4 -2 355.66 15.40 -2 4 -2 382.06 16.80 2 4 2 353.06 14.80 2 -4 -2 373.06 15.80 2 4 2 343.17 13.70 -2 -4 2 350.66 15.00 2 4 2 348.47 13.70 -2 4 -2 329.87 15.10 2 -4 -2 378.76 16.50 3 -4 2 374.26 12.80 -3 -4 -2 374.86 15.70 3 4 -2 361.96 14.80 -3 4 2 346.17 17.10 3 4 -2 390.36 15.30 -3 4 2 364.56 16.80 3 -4 2 344.57 17.80 3 -4 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4.50 8 1 7 6.00 4.50 8 1 7 8.90 6.50 -8 1 -7 0.90 5.20 9 1 -7 -3.10 4.10 9 -1 7 6.00 4.60 -9 1 7 1.30 4.90 9 1 -7 -0.50 3.20 9 -1 7 0.10 4.70 9 -1 7 -2.10 4.90 -9 -1 -7 8.10 7.30 9 1 7 6.30 5.50 9 -1 -7 -1.30 4.00 9 1 7 -5.20 4.60 -9 1 -7 5.40 6.40 9 1 7 0.20 4.20 -9 -1 7 -4.40 4.40 0 -2 7 260.07 8.30 0 2 -7 250.27 10.70 0 -2 7 244.18 9.00 0 2 -7 250.47 10.80 0 -2 7 292.17 11.10 0 -2 -7 258.87 10.50 0 2 7 266.37 8.70 0 -2 -7 265.87 7.40 0 -2 -7 271.87 10.60 -1 2 7 2041.70 53.39 1 -2 7 1957.30 55.99 1 2 -7 2010.80 56.69 1 2 -7 1890.71 54.39 1 -2 7 2066.09 53.29 -1 -2 -7 2073.89 54.19 -1 -2 -7 2019.80 54.99 -1 -2 -7 2049.49 55.79 1 2 -7 1996.30 55.49 1 -2 7 2003.70 56.09 1 2 7 2027.70 55.69 1 2 7 2034.90 56.29 1 -2 -7 2013.60 57.19 -1 -2 7 1999.40 55.09 1 -2 -7 2063.19 54.39 -1 -2 7 2084.49 54.79 -1 2 -7 2068.39 56.79 -1 2 -7 1984.20 57.79 -1 -2 7 2015.90 56.69 1 -2 -7 2004.60 53.49 2 2 -7 10.80 1.90 2 -2 7 17.00 2.50 -2 -2 -7 14.20 2.50 2 2 -7 19.50 2.30 -2 2 7 12.30 2.00 2 -2 7 16.20 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7.00 4 1 23 71.99 11.40 -4 -1 23 59.89 6.10 4 -1 -23 40.90 7.80 4 1 23 60.89 9.50 4 1 23 64.19 10.00 4 -1 -23 66.59 8.40 -4 1 -23 59.29 10.20 5 -1 23 37.20 9.00 5 -1 23 27.40 7.10 5 -1 23 38.70 8.90 -5 1 23 36.90 6.30 5 1 -23 22.10 6.40 -5 -1 -23 33.50 7.90 -5 -1 23 34.70 6.50 5 1 23 30.80 7.80 -5 -1 23 34.50 5.30 5 -1 -23 27.50 6.80 -5 1 -23 30.40 8.00 5 1 23 28.00 7.40 5 1 23 41.30 8.80 -6 1 23 92.19 10.80 -6 -1 -23 75.99 12.60 6 -1 23 92.89 14.80 6 -1 23 67.69 11.20 6 1 -23 95.99 12.30 6 -1 23 94.89 15.60 6 1 -23 75.29 10.00 -6 -1 -23 78.69 11.80 6 1 23 91.29 13.70 6 -1 -23 85.09 12.00 6 1 23 83.39 12.70 -6 -1 23 93.29 9.60 -6 -1 23 95.49 11.30 6 1 23 63.99 11.70 -6 1 -23 108.69 14.80 -7 1 23 47.10 8.50 -7 -1 -23 24.80 8.70 7 -1 23 31.20 9.80 7 -1 23 32.70 9.50 7 -1 23 24.50 7.90 7 1 -23 36.50 7.80 7 1 23 29.00 9.50 -7 1 -23 39.00 10.00 7 1 23 28.10 9.60 7 -1 -23 34.70 7.10 -7 -1 23 29.40 7.30 7 1 23 25.10 8.60 8 -1 23 17.00 7.20 -8 1 23 18.50 6.10 -8 -1 -23 20.90 9.00 8 -1 23 13.20 6.20 8 1 -23 24.60 6.50 8 -1 23 26.50 8.70 -8 -1 23 20.40 6.60 8 1 23 20.80 8.90 8 -1 -23 3.80 4.50 8 1 23 30.00 9.60 8 1 23 21.60 9.30 0 -2 23 479.75 18.80 0 -2 23 476.45 17.50 0 -2 -23 478.05 21.80 0 2 23 460.35 18.30 0 2 -23 494.65 23.50 0 -2 -23 474.25 21.70 0 2 -23 467.65 23.40 -1 -2 -23 170.38 12.10 1 -2 23 162.38 13.20 1 -2 23 181.48 11.40 -1 -2 -23 182.28 11.80 1 -2 23 169.28 9.50 1 2 -23 207.88 14.20 -1 2 23 178.08 9.30 1 2 -23 182.38 12.60 1 -2 -23 166.78 12.20 -1 2 -23 185.58 14.00 -1 -2 23 184.78 9.20 1 -2 -23 171.28 11.80 -1 -2 23 184.78 9.30 -1 2 -23 171.98 12.70 2 2 -23 103.69 12.00 2 -2 23 101.39 11.00 2 -2 23 77.39 11.00 2 -2 23 85.59 8.50 -2 -2 -23 98.69 9.60 2 2 -23 85.79 9.50 -2 2 23 94.39 6.60 -2 -2 -23 71.09 9.60 -2 2 -23 89.69 10.50 -2 -2 23 88.29 5.90 2 2 23 92.29 9.80 -2 -2 23 82.89 6.40 2 -2 -23 100.89 10.60 2 -2 -23 76.19 9.90 -2 2 -23 79.69 11.80 3 -2 23 2.60 2.30 -3 2 23 5.10 2.50 3 2 -23 1.20 2.70 -3 -2 -23 -0.40 1.70 3 -2 23 2.00 3.20 3 -2 23 1.20 3.10 -3 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49.10 5.70 3 -3 23 63.09 10.40 3 -3 23 30.70 7.80 3 3 -23 46.20 8.60 3 -3 23 39.70 6.60 -3 -3 -23 61.79 9.00 -3 3 -23 60.59 10.80 -3 -3 23 43.70 6.00 3 3 23 60.49 8.90 -3 3 -23 45.00 7.90 -3 -3 23 39.10 5.00 3 -3 -23 32.40 6.90 3 -3 -23 54.59 8.40 -4 3 23 318.07 14.70 4 3 -23 336.57 20.50 4 -3 23 335.67 22.40 4 -3 23 312.17 21.60 -4 -3 -23 315.77 18.10 4 -3 23 334.87 18.10 -4 -3 23 340.47 16.30 -4 3 -23 305.27 17.80 4 -3 -23 310.27 18.50 -4 -3 23 328.97 14.40 4 -3 -23 271.57 18.00 4 3 23 300.27 19.70 -4 3 -23 301.27 21.40 -5 -3 -23 54.89 8.70 5 3 -23 42.90 7.20 5 3 -23 79.49 12.10 5 -3 23 66.59 13.30 -5 3 23 51.59 7.20 5 -3 23 90.89 15.00 5 -3 23 58.69 9.40 5 3 23 56.69 10.50 -5 3 -23 58.79 11.60 5 -3 -23 57.59 10.10 -5 -3 23 70.79 8.00 -5 -3 23 51.59 7.70 5 -3 -23 63.59 10.10 -6 3 23 30.00 6.00 6 -3 23 19.00 9.00 6 -3 23 36.50 10.70 6 3 -23 27.30 6.60 -6 -3 23 28.80 6.00 -6 3 -23 27.80 8.70 6 3 23 54.09 11.70 -6 -3 23 28.70 6.40 6 -3 -23 28.20 8.10 7 -3 23 22.30 9.60 7 3 -23 30.70 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6.50 5.90 0 -7 -27 4.10 4.90 0 7 -27 13.20 6.90 0 -7 -27 13.00 6.30 1 -7 27 48.60 10.90 1 7 -27 42.80 10.60 -1 -7 -27 43.40 9.40 -1 7 27 28.50 7.90 -1 -7 -27 35.80 7.70 1 -7 -27 51.19 10.50 1 -7 -27 34.10 8.70 -1 7 -27 26.00 9.40 1 7 27 37.60 12.60 -1 -7 27 52.29 9.70 -1 7 -27 34.20 10.10 2 -7 27 93.99 15.20 2 7 -27 66.39 13.40 -2 -7 -27 78.69 12.40 -2 7 27 108.79 16.00 -2 7 -27 87.99 15.80 -2 -7 27 84.29 11.10 -2 7 -27 68.69 13.30 2 -7 -27 101.29 14.60 2 -7 -27 68.89 12.40 3 7 -27 0.70 6.10 -3 -7 -27 11.40 5.70 -3 7 27 11.90 5.70 3 -7 27 18.20 7.90 3 -7 -27 9.70 5.00 3 7 27 15.30 7.50 -3 7 -27 3.30 4.80 3 -7 -27 2.80 4.60 -3 -7 27 6.20 4.10 -3 7 -27 3.50 6.00 -4 7 27 10.80 6.20 4 -7 27 33.50 10.90 4 7 -27 3.20 6.50 -4 7 -27 9.70 7.00 4 -7 -27 5.20 4.70 4 7 27 1.60 4.80 -4 -7 27 4.30 3.90 -4 7 -27 2.30 5.90 4 -7 -27 2.50 4.60 0 -8 27 138.69 17.50 0 -8 -27 121.39 15.90 0 -8 -27 118.59 16.30 0 8 -27 101.59 17.10 0 8 27 94.69 14.30 1 -8 27 101.19 16.10 -1 -8 -27 67.09 12.00 1 8 -27 64.39 12.80 -1 8 27 58.19 11.00 -1 8 -27 56.29 13.00 1 -8 -27 88.29 14.10 1 -8 -27 96.09 14.10 -1 8 -27 92.69 16.10 -1 -8 27 61.49 11.00 -2 8 27 17.10 7.20 -2 -8 -27 7.10 5.90 2 8 -27 11.20 7.10 2 -8 27 19.70 9.30 -2 -8 27 18.00 6.00 2 -8 -27 15.50 6.80 2 -8 -27 15.40 6.20 -2 8 -27 15.30 7.10 -2 8 -27 9.30 6.70 0 0 28 284.97 13.70 0 0 -28 296.07 18.00 0 0 -28 304.57 18.20 -1 0 -28 91.39 11.80 1 0 28 102.99 9.80 -1 0 28 82.19 6.60 -1 0 -28 102.19 11.80 1 0 -28 83.09 10.70 1 0 -28 104.09 12.70 2 0 -28 254.97 17.70 2 0 28 285.97 16.00 -2 0 28 274.97 13.40 -2 0 -28 270.37 18.70 2 0 -28 312.67 17.30 -2 0 -28 299.97 17.30 -3 0 -28 0.20 3.10 -3 0 -28 4.30 2.90 3 0 -28 4.50 4.10 3 0 28 2.50 3.40 3 0 -28 7.80 3.80 -3 0 28 2.00 1.80 -4 0 -28 128.69 16.20 4 0 -28 118.19 14.40 -4 0 28 108.09 8.80 4 0 28 151.08 16.00 -5 0 -28 55.49 11.50 5 0 28 38.90 9.30 5 0 -28 33.50 8.30 -5 0 28 21.50 5.60 6 0 28 44.10 9.90 -6 0 -28 42.50 10.40 -6 0 28 45.60 8.00 6 0 -28 51.89 10.10 -7 0 -28 61.79 14.00 7 0 28 60.59 12.90 -7 0 28 60.19 9.40 0 -1 -28 2.40 2.90 0 -1 28 0.50 1.80 0 1 -28 0.40 2.70 0 -1 -28 3.00 3.30 0 1 -28 0.20 3.20 0 1 28 3.00 2.30 1 1 -28 142.39 15.10 1 -1 28 105.79 8.40 -1 1 28 142.09 9.00 -1 -1 -28 118.19 12.40 1 1 -28 131.89 13.50 -1 -1 -28 147.69 15.10 1 -1 -28 143.59 14.30 1 -1 -28 136.19 13.70 -1 -1 28 131.89 8.30 -1 1 -28 125.39 13.70 1 1 28 136.79 9.70 -1 1 -28 112.99 13.90 2 1 -28 16.40 5.10 2 -1 28 22.40 5.00 2 -1 28 23.70 5.80 2 1 -28 26.10 6.90 -2 1 28 18.80 3.90 -2 -1 -28 21.70 5.60 -2 -1 -28 15.10 5.60 -2 1 -28 26.10 7.20 -2 1 -28 29.60 6.60 -2 -1 28 24.30 4.50 2 -1 -28 24.20 6.00 2 1 28 24.40 5.80 2 -1 -28 21.20 6.10 -3 1 28 29.00 4.80 3 -1 28 40.50 8.30 3 1 -28 43.30 7.10 -3 -1 -28 37.30 8.30 3 1 -28 32.00 7.70 3 -1 28 31.20 6.70 -3 1 -28 49.20 8.10 3 1 28 37.70 7.20 -3 1 -28 38.20 8.70 -3 -1 28 33.00 5.20 3 -1 -28 49.00 8.90 3 -1 -28 48.90 8.20 4 -1 28 24.50 7.70 4 -1 28 16.50 5.50 -4 -1 -28 20.80 6.70 -4 1 28 21.30 4.70 4 1 -28 20.10 6.70 -4 -1 28 26.90 5.00 4 1 28 16.80 5.70 -4 1 -28 31.80 8.90 4 -1 -28 27.60 6.60 4 -1 -28 17.90 6.40 -5 -1 -28 34.50 8.60 -5 1 28 45.60 7.10 5 -1 28 52.69 11.20 5 1 -28 39.40 8.70 5 -1 28 48.20 9.30 -5 1 -28 44.10 10.80 5 -1 -28 49.30 9.60 5 1 28 64.59 11.70 -5 -1 28 62.69 8.70 6 -1 28 93.99 14.40 6 -1 28 122.19 18.20 -6 1 28 118.19 12.70 6 1 -28 108.39 14.40 6 -1 28 143.19 20.90 -6 -1 -28 118.49 15.50 -6 1 -28 106.29 16.00 6 1 28 137.49 18.60 -6 -1 28 99.09 11.40 6 -1 -28 110.79 14.30 7 -1 28 40.70 10.30 -7 1 28 42.70 7.90 7 -1 28 62.99 14.00 7 -1 28 40.80 11.40 -7 -1 28 32.80 7.30 7 -1 -28 45.60 10.00 -7 1 -28 43.00 11.20 7 1 28 32.90 10.10 0 -2 -28 619.74 28.10 0 -2 28 621.74 23.60 0 2 -28 648.34 29.90 0 -2 -28 607.74 27.60 0 2 28 615.64 24.20 0 -2 28 605.24 24.50 0 2 -28 631.94 29.90 1 2 -28 477.45 24.50 -1 -2 -28 506.85 25.10 -1 2 28 502.45 20.20 -1 -2 -28 509.05 23.70 1 -2 28 479.95 22.40 1 2 -28 488.95 26.00 1 -2 28 499.35 20.80 -1 -2 28 499.75 19.80 -1 2 -28 449.56 24.30 1 -2 -28 496.95 24.10 -1 -2 28 489.75 19.30 -1 2 -28 518.75 27.10 1 2 28 477.15 21.50 1 -2 -28 520.05 25.30 2 -2 28 10.10 3.30 2 2 -28 10.50 4.80 -2 -2 -28 9.40 4.00 2 -2 28 0.40 2.80 -2 2 28 5.50 2.70 -2 -2 -28 3.40 3.60 2 2 -28 10.90 4.70 2 -2 -28 1.50 2.60 -2 -2 28 5.70 2.60 -2 2 -28 8.10 4.90 2 2 28 11.20 4.30 -2 2 -28 7.40 4.40 -2 -2 28 7.60 2.50 2 -2 -28 2.50 3.50 3 2 -28 175.68 17.80 3 -2 28 157.38 12.30 -3 -2 -28 154.68 16.10 3 -2 28 144.39 16.00 -3 2 28 165.48 10.00 -3 -2 28 139.89 9.60 -3 2 -28 154.58 15.00 -3 2 -28 131.69 16.30 -3 -2 28 174.48 11.50 3 -2 -28 158.88 16.20 3 2 28 155.58 15.20 3 -2 -28 169.88 13.10 -4 -2 -28 108.39 14.00 4 2 -28 111.09 14.60 4 -2 28 119.09 15.50 -4 2 28 122.89 9.20 4 -2 28 117.19 13.60 4 2 28 95.49 12.80 4 -2 -28 115.39 13.30 -4 2 -28 93.69 14.40 -4 -2 28 107.29 10.30 4 -2 -28 109.09 13.90 5 -2 28 126.19 17.30 5 -2 28 127.49 15.20 -5 2 28 181.18 11.60 5 2 -28 159.78 17.60 -5 -2 -28 137.89 16.10 5 -2 28 122.89 17.20 -5 2 -28 163.88 20.10 5 2 28 128.19 16.30 5 -2 -28 128.59 15.40 -5 -2 28 160.08 11.80 -6 2 28 106.09 11.10 6 -2 28 87.29 15.70 6 2 -28 134.19 16.80 6 -2 28 119.89 15.60 -6 -2 -28 71.59 11.80 6 -2 28 92.09 16.20 -6 2 -28 86.79 15.10 6 -2 -28 117.29 15.30 6 2 28 85.99 14.20 -6 -2 28 105.89 12.30 7 -2 28 37.70 10.10 7 -2 28 32.50 10.30 -7 2 28 29.50 6.30 7 -2 28 38.30 11.10 -7 -2 28 46.40 8.60 -7 2 -28 43.30 10.50 7 -2 -28 36.60 9.50 7 2 28 54.39 12.30 0 3 28 177.78 11.00 0 -3 -28 136.89 13.90 0 -3 28 150.78 9.50 0 3 -28 143.99 15.70 0 3 -28 166.38 17.00 0 -3 28 156.08 11.30 0 -3 -28 125.49 13.30 1 -3 28 20.70 5.20 -1 -3 -28 20.80 5.50 1 -3 28 16.70 4.10 1 3 -28 18.80 6.30 1 3 -28 22.40 6.40 -1 -3 -28 25.60 6.50 -1 3 28 15.50 3.70 -1 3 -28 19.80 6.60 -1 -3 28 22.70 4.30 1 3 28 27.50 5.70 -1 -3 28 17.70 4.50 -1 3 -28 24.80 6.70 1 -3 -28 18.10 5.90 1 -3 -28 31.10 7.20 2 3 -28 17.90 5.50 -2 -3 -28 15.50 5.60 -2 -3 -28 14.80 4.60 2 3 -28 7.70 4.70 -2 3 28 19.70 4.00 2 -3 28 18.10 4.70 2 -3 28 16.40 5.80 2 3 28 10.40 4.30 2 -3 -28 16.50 5.10 -2 3 -28 23.00 7.50 2 -3 -28 18.50 5.80 -2 3 -28 13.00 5.40 -2 -3 28 13.30 3.60 -2 -3 28 18.00 3.80 3 -3 28 10.00 5.20 3 3 -28 3.60 4.70 3 -3 28 9.70 4.20 -3 -3 -28 6.50 4.40 -3 3 28 8.50 3.20 -3 -3 28 6.40 3.00 -3 3 -28 1.80 3.80 3 -3 -28 7.30 4.40 -3 3 -28 5.90 5.40 -3 -3 28 6.00 2.70 3 -3 -28 5.10 4.10 3 3 28 4.20 3.70 -4 -3 -28 37.50 8.30 4 -3 28 32.50 7.30 -4 3 28 31.40 5.40 4 -3 28 39.20 13.30 4 3 -28 20.00 7.00 4 -3 28 45.80 10.60 -4 3 -28 28.90 8.80 -4 -3 28 43.80 6.00 -4 -3 28 34.50 6.30 4 -3 -28 29.30 7.50 4 3 28 39.50 9.00 4 -3 -28 21.60 6.70 5 -3 28 101.39 16.60 -5 3 28 77.49 8.80 5 3 -28 89.59 13.60 5 -3 28 40.00 11.20 5 -3 28 79.69 15.50 -5 -3 -28 95.79 12.50 -5 -3 28 91.69 10.60 -5 3 -28 88.89 15.40 5 -3 -28 103.49 14.70 5 -3 -28 91.19 12.60 5 3 28 87.79 14.20 -5 -3 28 83.09 8.80 6 3 -28 128.79 16.80 6 -3 28 182.08 23.90 6 -3 28 152.48 21.90 -6 3 28 185.08 12.60 6 -3 -28 146.69 17.60 -6 3 -28 137.59 20.60 -6 -3 28 164.78 12.80 6 3 28 208.38 23.00 0 -4 28 12.80 3.70 0 4 28 15.30 4.40 0 -4 28 17.30 5.30 0 -4 -28 16.20 5.40 0 4 -28 12.50 6.00 0 -4 -28 23.30 6.40 0 4 -28 14.30 6.10 -1 4 28 118.69 8.90 1 -4 28 130.59 9.00 1 -4 28 107.19 13.20 1 4 -28 120.39 15.30 1 4 -28 129.59 15.10 -1 -4 -28 125.59 13.50 -1 -4 -28 110.69 13.00 -1 -4 28 123.69 8.40 -1 4 -28 101.99 13.90 1 4 28 131.09 12.70 1 -4 -28 124.99 13.80 -1 -4 28 124.79 11.70 -1 4 -28 116.09 15.60 1 -4 -28 131.59 14.40 -2 -4 -28 74.89 10.00 -2 -4 -28 50.19 9.20 2 -4 28 60.79 9.00 -2 4 28 53.89 6.60 2 4 -28 67.29 11.80 2 -4 28 56.89 9.90 2 -4 -28 60.59 10.10 -2 -4 28 51.99 6.50 -2 4 -28 65.49 12.50 -2 -4 28 66.69 7.90 2 4 28 44.60 8.20 -2 4 -28 60.19 10.90 2 -4 -28 67.69 10.70 3 4 -28 125.59 15.90 -3 -4 -28 159.08 15.90 3 -4 28 151.28 17.50 -3 4 28 143.29 9.50 -3 4 -28 119.09 16.90 3 4 28 136.69 15.40 -3 -4 28 155.78 10.10 -3 4 -28 149.79 16.90 -3 -4 28 139.39 9.70 3 -4 -28 142.39 16.30 3 -4 -28 129.29 14.90 -4 4 28 8.90 3.40 4 4 -28 16.10 6.60 4 -4 28 11.80 7.00 -4 -4 -28 9.60 4.80 -4 4 -28 5.70 5.10 4 4 28 3.70 4.70 -4 4 -28 7.50 6.60 4 -4 -28 4.40 4.80 -4 -4 28 9.50 3.80 -4 -4 28 12.30 4.20 4 -4 -28 11.30 5.40 5 4 -28 94.19 14.30 5 -4 28 99.39 17.30 -5 -4 -28 115.49 13.90 5 -4 28 92.49 16.90 -5 4 28 83.19 9.10 5 4 28 112.89 16.80 -5 4 -28 89.49 16.50 5 -4 -28 55.59 10.70 -5 -4 28 95.19 9.90 -5 -4 28 57.69 8.40 5 -4 -28 91.39 13.50 6 -4 28 72.09 15.10 -6 4 28 67.79 8.90 6 -4 28 66.99 15.70 6 -4 -28 77.09 12.20 -6 4 -28 60.79 14.10 -6 -4 28 65.79 9.10 -6 -4 28 63.09 8.60 6 4 28 68.29 13.40 0 -5 28 27.90 7.10 0 -5 -28 15.30 5.80 0 5 -28 20.20 7.00 0 -5 -28 23.40 6.50 0 5 28 19.20 5.20 0 5 -28 20.70 7.00 -1 -5 -28 674.93 31.60 1 5 -28 759.12 34.50 -1 -5 -28 654.13 30.30 1 -5 28 727.73 33.10 -1 5 28 702.53 27.10 1 5 -28 714.43 35.70 -1 5 -28 720.53 36.50 1 -5 -28 666.43 32.00 -1 -5 28 689.13 28.70 1 -5 -28 667.13 32.00 1 5 28 725.43 30.40 -1 5 -28 730.93 35.40 -2 -5 -28 77.59 11.30 2 -5 28 108.19 14.90 -2 5 28 97.19 9.80 2 5 -28 71.39 12.70 -2 -5 28 111.59 10.90 2 -5 -28 85.09 12.50 -2 5 -28 92.79 14.20 2 5 28 86.39 11.60 -2 -5 28 108.39 8.20 2 -5 -28 102.59 13.60 -2 5 -28 94.29 14.80 3 5 -28 58.59 12.10 3 -5 28 52.79 11.80 -3 5 28 47.50 6.60 -3 -5 -28 49.70 9.70 -3 5 -28 60.99 11.40 3 -5 -28 41.20 9.20 3 5 28 52.39 9.60 3 -5 -28 46.00 9.20 -3 -5 28 55.29 7.90 -3 5 -28 43.50 11.10 -3 -5 28 56.79 7.40 -4 5 28 4.00 3.10 4 5 -28 9.00 6.30 -4 -5 -28 1.90 4.40 4 -5 28 6.20 6.20 -4 5 -28 -3.10 3.90 -4 -5 28 10.90 3.70 4 -5 -28 8.50 4.90 4 5 28 3.70 5.10 -4 -5 28 13.90 4.70 4 -5 -28 7.30 5.10 -4 5 -28 4.60 5.20 5 -5 28 126.99 20.20 5 5 -28 146.19 18.30 5 -5 28 166.78 22.80 5 -5 -28 125.59 16.60 -5 -5 28 142.09 13.60 -5 -5 28 135.59 10.90 5 5 28 145.89 18.90 5 -5 -28 127.79 17.00 -5 5 -28 140.79 20.40 0 -6 28 55.09 9.70 0 6 -28 46.70 11.00 0 -6 -28 72.29 11.10 0 -6 -28 66.69 11.20 0 6 28 56.99 8.50 0 6 -28 43.40 10.20 1 6 -28 42.40 10.40 -1 -6 -28 47.00 9.80 -1 6 28 41.10 7.20 1 -6 28 33.90 8.80 -1 -6 -28 32.70 7.80 1 -6 -28 43.30 8.90 -1 -6 28 37.10 7.80 1 6 28 28.90 6.90 -1 6 -28 24.20 8.10 -1 6 -28 27.10 8.90 1 -6 -28 45.80 9.60 2 -6 28 16.30 6.70 -2 -6 -28 25.30 6.90 2 6 -28 25.50 7.70 -2 6 -28 17.50 7.20 2 6 28 21.50 6.40 2 -6 -28 26.90 8.20 -2 -6 28 26.80 6.10 -2 6 -28 15.10 7.60 2 -6 -28 12.10 6.00 -3 -6 -28 31.20 8.10 3 -6 28 37.50 10.30 3 6 -28 34.40 9.90 3 -6 -28 38.90 9.60 3 6 28 34.30 8.60 -3 6 -28 22.20 8.40 -3 -6 28 26.90 6.00 3 -6 -28 32.40 8.80 -3 6 -28 26.00 10.10 4 6 -28 86.89 15.40 4 -6 28 63.39 13.50 -4 6 -28 97.19 17.50 4 -6 -28 66.59 12.00 4 6 28 91.19 14.60 4 -6 -28 91.89 14.20 -4 -6 28 92.39 10.70 -4 6 -28 87.99 14.20 0 -7 -28 84.89 13.80 0 -7 28 77.39 12.00 0 7 -28 89.39 15.10 0 7 28 92.69 13.40 0 -7 -28 85.89 12.40 1 7 -28 76.29 14.10 -1 -7 -28 85.49 12.30 1 -7 28 77.29 13.10 -1 7 28 110.09 15.10 -1 -7 -28 108.99 14.90 1 -7 -28 113.39 15.50 1 -7 -28 98.39 14.90 -1 7 -28 128.19 18.60 -1 -7 28 122.39 14.50 -1 7 -28 101.89 16.50 -2 7 28 45.90 10.70 2 7 -28 84.19 15.10 2 -7 28 57.99 12.90 -2 -7 -28 70.79 11.90 2 -7 -28 74.59 13.10 2 -7 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18.90 7.50 -1 -3 39 21.70 5.60 -1 3 -39 8.90 6.50 1 3 39 19.90 6.60 1 -3 -39 15.00 6.20 -2 -3 -39 10.60 6.40 -2 3 39 7.20 4.00 2 -3 39 3.60 4.20 2 3 -39 10.50 6.20 -2 -3 39 11.50 4.20 2 -3 -39 10.10 5.70 -2 3 -39 10.40 5.70 -2 3 -39 2.40 5.80 2 3 39 19.70 6.70 2 -3 -39 7.20 5.40 0 4 -39 0.60 4.90 0 4 39 3.00 3.70 0 0 -40 4.90 5.80 0 0 40 -1.40 2.90 0 0 -40 15.30 6.20 -1 0 -40 110.59 15.90 1 0 40 192.98 17.80 1 0 -40 213.68 22.50 1 0 -40 152.68 18.30 -1 0 -40 158.78 18.60 -1 0 40 141.59 13.70 2 0 -40 19.40 7.40 -2 0 -40 1.90 6.00 2 0 -40 15.30 6.90 -2 0 40 17.20 5.50 2 0 40 13.90 6.20 0 -1 -40 139.19 17.60 0 1 -40 172.28 19.80 0 -1 -40 205.28 21.70 0 1 -40 176.18 20.70 0 -1 40 170.58 13.10 0 1 40 191.48 14.50 1 1 -40 15.80 6.90 1 -1 40 14.90 5.10 1 1 -40 14.50 6.20 -1 -1 -40 14.10 7.00 -1 1 40 21.80 5.00 -1 -1 -40 17.10 5.90 1 -1 -40 12.90 6.50 -1 -1 40 19.00 4.80 -1 1 -40 15.90 6.70 1 1 40 17.40 6.70 -1 1 -40 8.80 6.90 1 -1 -40 20.70 7.00 -2 1 40 22.00 5.90 2 1 -40 35.30 8.90 2 1 -40 45.30 11.40 -2 -1 -40 29.90 8.30 2 -1 40 29.50 7.60 2 -1 -40 51.19 10.80 2 -1 -40 33.30 8.80 2 1 40 40.20 9.50 -2 1 -40 35.90 9.70 -2 1 -40 33.60 9.50 -2 -1 40 31.30 6.60 0 2 -40 2.60 4.20 0 -2 -40 7.20 4.80 0 -2 40 2.80 3.10 0 -2 -40 -1.50 3.90 0 2 -40 2.80 5.10 0 2 40 7.90 4.30 -1 -2 -40 3.00 5.00 1 2 -40 11.20 6.20 -1 2 40 9.10 4.10 -1 -2 -40 13.40 5.60 1 2 -40 10.50 5.80 1 -2 40 14.40 4.90 1 2 40 15.10 6.00 -1 -2 40 3.90 3.80 1 -2 -40 22.10 7.40 -1 2 -40 8.60 5.70 1 -2 -40 11.90 5.20 -1 2 -40 15.00 6.70 -2 -2 -40 13.90 6.70 2 -2 40 2.50 3.50 -2 2 40 8.30 3.90 2 2 -40 14.90 8.00 2 -2 -40 5.00 5.50 -2 -2 40 12.00 4.80 2 -2 -40 25.30 8.60 2 2 40 18.90 7.10 -2 2 -40 11.70 6.30 -2 2 -40 9.60 6.50 0 3 40 34.50 7.50 0 3 -40 24.00 7.80 0 -3 -40 21.40 7.20 0 -3 40 32.20 6.70 0 3 -40 34.80 9.30 0 -3 -40 46.70 10.10 1 3 -40 109.99 16.00 1 -3 40 105.89 12.60 -1 3 40 122.69 13.90 -1 -3 -40 135.79 16.70 -1 -3 -40 120.29 16.70 1 3 -40 147.99 20.60 -1 3 -40 139.89 18.20 -1 3 -40 136.19 19.20 1 -3 -40 86.89 14.60 1 -3 -40 121.79 16.90 -1 -3 40 119.09 12.20 1 3 40 108.99 14.20 0 0 41 9.70 4.10 0 0 -41 10.20 5.60 0 0 -41 12.20 6.30 1 0 -41 35.40 9.00 1 0 41 36.90 8.00 -1 0 -41 24.20 8.50 -1 0 41 22.60 5.60 -1 0 -41 12.60 6.50 1 0 -41 21.40 7.70 -2 0 -41 32.40 11.10 2 0 41 62.69 11.40 2 0 -41 42.70 10.60 2 0 -41 27.00 6.90 -2 0 41 34.60 7.90 0 -1 -41 75.29 12.70 0 -1 41 74.89 10.40 0 1 -41 66.79 12.70 0 1 -41 59.49 11.70 0 1 41 48.90 8.70 0 -1 -41 56.99 11.60 -1 -1 -41 2.00 4.70 1 1 -41 6.40 5.10 1 -1 41 7.90 4.70 1 1 -41 7.80 5.70 -1 1 41 -1.30 2.50 -1 -1 -41 5.70 5.00 1 -1 -41 4.20 5.10 1 1 41 9.60 4.30 -1 1 -41 -0.50 4.80 -1 -1 41 3.10 3.20 1 -1 -41 10.00 5.70 -1 1 -41 4.70 4.90 0 -2 -41 3.80 4.80 0 -2 41 -0.10 3.90 0 2 -41 5.20 5.90 0 2 41 5.50 4.40 0 -2 -41 0.90 3.50 0 2 -41 0.20 5.90 -1 2 41 33.60 8.10 1 -2 41 64.69 10.50 1 2 41 47.60 11.20 -1 -2 41 74.79 10.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 10316 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 0.22422(6) 0.71825(5) 0.38982(2) 0.01865(9) Uani 1 1 d . . . . . O1 O 0.88045(18) 0.55575(17) 0.48490(4) 0.0200(2) Uani 1 1 d . . . . . N1 N 0.1502(2) 0.44967(19) 0.32720(5) 0.0171(3) Uani 1 1 d D . . . . H1N H 0.198(3) 0.352(2) 0.3151(7) 0.020 Uiso 1 1 d D U . . . N2 N 0.4180(2) 0.41896(18) 0.37626(5) 0.0157(3) Uani 1 1 d D . . . . H2N H 0.499(3) 0.458(3) 0.3979(7) 0.019 Uiso 1 1 d D U . . . N3 N 0.4614(2) 0.26273(19) 0.35347(5) 0.0212(3) Uani 1 1 d D . . . . N4 N 0.7558(2) 0.37305(17) 0.42619(5) 0.0159(2) Uani 1 1 d . . . . . C1 C 0.2586(2) 0.52078(19) 0.36254(5) 0.0143(3) Uani 1 1 d D . . . . C2 C -0.0256(2) 0.5135(2) 0.30449(6) 0.0153(3) Uani 1 1 d D . . . . C3 C -0.1692(2) 0.6217(2) 0.32640(6) 0.0169(3) Uani 1 1 d . . . . . H3 H -0.149857 0.660775 0.357820 0.020 Uiso 1 1 calc R U . . . C4 C -0.3411(2) 0.6717(2) 0.30174(6) 0.0184(3) Uani 1 1 d . . . . . H4 H -0.438544 0.746065 0.316544 0.022 Uiso 1 1 calc R U . . . C5 C -0.3729(2) 0.6150(2) 0.25582(6) 0.0198(3) Uani 1 1 d . . . . . H5 H -0.490903 0.650130 0.239382 0.024 Uiso 1 1 calc R U . . . C6 C -0.2299(3) 0.5062(2) 0.23425(6) 0.0206(3) Uani 1 1 d . . . . . H6 H -0.250406 0.466486 0.202922 0.025 Uiso 1 1 calc R U . . . C7 C -0.0571(3) 0.4553(2) 0.25833(6) 0.0179(3) Uani 1 1 d . . . . . H7 H 0.040013 0.380902 0.243419 0.022 Uiso 1 1 calc R U . . . C8 C 0.6245(3) 0.1788(2) 0.36456(7) 0.0233(4) Uani 1 1 d . . . . . H8 H 0.647724 0.070938 0.347533 0.028 Uiso 1 1 calc R U . . . C9 C 0.7798(2) 0.2232(2) 0.39920(6) 0.0183(3) Uani 1 1 d . . . . . C10 C 0.9469(3) 0.1122(2) 0.40279(6) 0.0229(3) Uani 1 1 d . . . . . H10 H 0.959560 0.008671 0.383473 0.027 Uiso 1 1 calc R U . . . C11 C 1.0963(3) 0.1560(3) 0.43546(7) 0.0232(3) Uani 1 1 d . . . . . H11 H 1.212451 0.082407 0.438581 0.028 Uiso 1 1 calc R U . . . C12 C 1.0734(3) 0.3067(2) 0.46308(6) 0.0205(3) Uani 1 1 d . . . . . H12 H 1.172457 0.339148 0.485584 0.025 Uiso 1 1 calc R U . . . C13 C 0.8991(2) 0.4110(2) 0.45694(5) 0.0164(3) Uani 1 1 d . . . . . C14 C 0.7112(3) 0.6720(2) 0.47682(6) 0.0230(3) Uani 1 1 d . . . . . H14A H 0.721477 0.724982 0.445414 0.035 Uiso 1 1 calc R U . . . H14B H 0.710287 0.768039 0.500387 0.035 Uiso 1 1 calc R U . . . H14C H 0.586344 0.602372 0.479156 0.035 Uiso 1 1 calc R U . . . 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 0.01967(17) 0.01582(16) 0.02046(17) -0.00511(14) -0.00158(15) 0.00511(14) O1 0.0179(5) 0.0240(6) 0.0181(5) -0.0028(5) -0.0027(4) 0.0015(5) N1 0.0177(6) 0.0155(6) 0.0180(6) -0.0028(5) -0.0044(5) 0.0053(5) N2 0.0166(6) 0.0130(6) 0.0173(6) -0.0028(5) -0.0032(5) 0.0039(5) N3 0.0243(7) 0.0151(6) 0.0243(7) -0.0056(5) -0.0060(5) 0.0060(5) N4 0.0166(6) 0.0154(6) 0.0156(6) 0.0010(4) -0.0010(5) 0.0025(5) C1 0.0150(6) 0.0140(6) 0.0138(6) 0.0012(5) 0.0010(5) 0.0018(5) C2 0.0152(6) 0.0145(6) 0.0162(7) 0.0025(5) -0.0023(5) 0.0005(5) C3 0.0156(7) 0.0193(7) 0.0157(7) 0.0018(6) 0.0015(5) 0.0008(6) C4 0.0142(6) 0.0203(7) 0.0208(7) 0.0039(6) 0.0019(6) 0.0022(6) C5 0.0148(7) 0.0221(7) 0.0224(8) 0.0052(6) -0.0034(6) -0.0008(6) C6 0.0211(7) 0.0219(7) 0.0188(7) -0.0003(6) -0.0049(6) -0.0012(6) C7 0.0184(7) 0.0172(7) 0.0182(7) -0.0025(6) -0.0017(6) 0.0018(6) C8 0.0272(9) 0.0163(7) 0.0264(8) -0.0077(6) -0.0080(7) 0.0080(6) C9 0.0195(7) 0.0154(6) 0.0200(7) 0.0007(5) -0.0033(6) 0.0044(6) C10 0.0251(8) 0.0173(7) 0.0263(8) -0.0009(6) -0.0031(7) 0.0089(7) C11 0.0182(7) 0.0220(8) 0.0293(9) 0.0060(7) -0.0020(7) 0.0079(6) C12 0.0160(7) 0.0239(8) 0.0217(7) 0.0054(6) -0.0035(6) 0.0013(6) C13 0.0166(7) 0.0180(7) 0.0146(6) 0.0037(5) 0.0015(5) -0.0001(6) C14 0.0237(8) 0.0229(8) 0.0225(8) -0.0063(6) -0.0024(7) 0.0055(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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 C13 O1 C14 117.32(13) . . ? C1 N1 C2 130.60(14) . . ? C1 N1 H1N 115.7(14) . . ? C2 N1 H1N 113.6(14) . . ? C1 N2 N3 120.18(14) . . ? C1 N2 H2N 120.3(14) . . ? N3 N2 H2N 119.3(14) . . ? C8 N3 N2 118.26(15) . . ? C13 N4 C9 117.57(14) . . ? N1 C1 N2 114.40(14) . . ? N1 C1 S1 128.17(13) . . ? N2 C1 S1 117.41(12) . . ? C3 C2 C7 119.74(15) . . ? C3 C2 N1 123.54(15) . . ? C7 C2 N1 116.65(14) . . ? C4 C3 C2 119.31(16) . . ? C4 C3 H3 120.3 . . ? C2 C3 H3 120.3 . . ? C5 C4 C3 121.23(16) . . ? C5 C4 H4 119.4 . . ? C3 C4 H4 119.4 . . ? C4 C5 C6 119.24(16) . . ? C4 C5 H5 120.4 . . ? C6 C5 H5 120.4 . . ? C7 C6 C5 120.29(16) . . ? C7 C6 H6 119.9 . . ? C5 C6 H6 119.9 . . ? C6 C7 C2 120.19(15) . . ? C6 C7 H7 119.9 . . ? C2 C7 H7 119.9 . . ? N3 C8 C9 130.36(16) . . ? N3 C8 H8 114.8 . . ? C9 C8 H8 114.8 . . ? N4 C9 C10 122.60(16) . . ? N4 C9 C8 118.78(15) . . ? C10 C9 C8 118.61(16) . . ? C9 C10 C11 118.57(17) . . ? C9 C10 H10 120.7 . . ? C11 C10 H10 120.7 . . ? C12 C11 C10 119.38(16) . . ? C12 C11 H11 120.3 . . ? C10 C11 H11 120.3 . . ? C11 C12 C13 117.97(16) . . ? C11 C12 H12 121.0 . . ? C13 C12 H12 121.0 . . ? N4 C13 O1 119.73(15) . . ? N4 C13 C12 123.90(16) . . ? O1 C13 C12 116.37(15) . . ? O1 C14 H14A 109.5 . . ? O1 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? O1 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? 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 1.6769(19) . ? O1 C13 1.345(2) . ? O1 C14 1.437(2) . ? N1 C1 1.346(2) . ? N1 C2 1.417(2) . ? N1 H1N 0.863(17) . ? N2 C1 1.359(2) . ? N2 N3 1.362(2) . ? N2 H2N 0.868(16) . ? N3 C8 1.290(2) . ? N4 C13 1.324(2) . ? N4 C9 1.363(2) . ? C2 C3 1.395(2) . ? C2 C7 1.400(3) . ? C3 C4 1.391(2) . ? C3 H3 0.9500 . ? C4 C5 1.391(3) . ? C4 H4 0.9500 . ? C5 C6 1.391(3) . ? C5 H5 0.9500 . ? C6 C7 1.390(3) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C9 1.465(3) . ? C8 H8 0.9500 . ? C9 C10 1.387(2) . ? C10 C11 1.399(3) . ? C10 H10 0.9500 . ? C11 C12 1.378(3) . ? C11 H11 0.9500 . ? C12 C13 1.404(2) . ? C12 H12 0.9500 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? 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 173.50(16) . . . . ? C2 N1 C1 N2 178.58(15) . . . . ? C2 N1 C1 S1 -3.3(3) . . . . ? N3 N2 C1 N1 2.5(2) . . . . ? N3 N2 C1 S1 -175.84(12) . . . . ? C1 N1 C2 C3 -28.7(3) . . . . ? C1 N1 C2 C7 154.40(17) . . . . ? C7 C2 C3 C4 -0.7(2) . . . . ? N1 C2 C3 C4 -177.44(15) . . . . ? C2 C3 C4 C5 0.4(2) . . . . ? C3 C4 C5 C6 0.0(3) . . . . ? C4 C5 C6 C7 -0.2(3) . . . . ? C5 C6 C7 C2 -0.1(3) . . . . ? C3 C2 C7 C6 0.5(2) . . . . ? N1 C2 C7 C6 177.49(15) . . . . ? N2 N3 C8 C9 0.2(3) . . . . ? C13 N4 C9 C10 -0.3(2) . . . . ? C13 N4 C9 C8 -179.44(15) . . . . ? N3 C8 C9 N4 1.9(3) . . . . ? N3 C8 C9 C10 -177.3(2) . . . . ? N4 C9 C10 C11 0.1(3) . . . . ? C8 C9 C10 C11 179.20(17) . . . . ? C9 C10 C11 C12 0.2(3) . . . . ? C10 C11 C12 C13 -0.2(3) . . . . ? C9 N4 C13 O1 -178.90(14) . . . . ? C9 N4 C13 C12 0.3(2) . . . . ? C14 O1 C13 N4 -5.4(2) . . . . ? C14 O1 C13 C12 175.36(15) . . . . ? C11 C12 C13 N4 -0.1(2) . . . . ? C11 C12 C13 O1 179.16(15) . . . . ?