#------------------------------------------------------------------------------ #$Date: 2021-01-01 10:38:33 +0200 (Fri, 01 Jan 2021) $ #$Revision: 260341 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022300.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2022300 loop_ _publ_author_name 'Wzgarda-Raj, Kinga' 'Rybarczyk-Pirek, Agnieszka Justyna' 'Wojtulewski, S\/lawomir' 'Palusiak, Marcin' _publ_section_title ; Trithiocyanuric acid: novel cocrystals and analysis of its tautomeric forms ; _journal_coeditor_code DG3012 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 49 _journal_page_last 55 _journal_paper_doi 10.1107/S2053229620016137 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac '2C3 H3 N3 S3, C10 H8 N2' _chemical_formula_moiety '2(C3 H3 N3 S3), C10 H8 N2' _chemical_formula_sum 'C16 H14 N8 S6' _chemical_formula_weight 510.72 _chemical_name_common ; Trithiocyanuric acid--2,2'-bipyridine (2/1) ; _chemical_name_systematic ; 1,3,5-Triazinane-2,4,6-trithione--2,2'-bipyridine (2/1) ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary direct _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 94.145(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.3039(4) _cell_length_b 6.4431(2) _cell_length_c 25.9547(7) _cell_measurement_reflns_used 4125 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 76.3570 _cell_measurement_theta_min 3.4220 _cell_volume 2052.18(11) _computing_cell_refinement ; CrysAlis PRO (Rigaku OD, 2015) ; _computing_data_collection ; CrysAlis PRO (Rigaku OD, 2015) ; _computing_data_reduction ; CrysAlis PRO (Rigaku OD, 2015) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) ; _computing_publication_material ; WinGX (Farrugia, 2012) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS86 (Sheldrick, 2008) ; _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 10.4052 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Rigaku OD SuperNova Dual source diffractometer with an Atlas detector' _diffrn_measurement_method ; CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015) ; _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0544 _diffrn_reflns_av_unetI/netI 0.0341 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 7707 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.499 _diffrn_reflns_theta_min 3.415 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 6.364 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.54352 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis PRO; Rigaku OD, 2015) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.653 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1048 _exptl_crystal_size_max 0.173 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.106 _refine_diff_density_max 0.504 _refine_diff_density_min -0.401 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.132 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_parameters 157 _refine_ls_number_reflns 1896 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.132 _refine_ls_R_factor_all 0.0484 _refine_ls_R_factor_gt 0.0438 _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^)+(0.0746P)^2^+2.3683P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1165 _refine_ls_wR_factor_ref 0.1195 _reflns_number_gt 1717 _reflns_number_total 1896 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dg3012sup1.cif _cod_data_source_block structure_I _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2022300 _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_hkl_file ; 0 0 2 2191.38 46.07 3 0 0 3 1.69 6.05 3 0 0 4 2001.84 63.12 3 0 0 5 2.01 11.72 3 0 0 6 7821.41 155.95 3 0 0 7 -16.61 15.31 3 0 0 8 8682.96 215.95 2 0 0 8 7971.34 189.36 3 0 0 9 10.14 15.23 3 0 0 9 -15.77 23.82 2 0 0 10 2545.08 132.79 2 0 0 10 2368.17 118.66 3 0 0 11 15.66 30.75 2 0 0 11 -6.42 18.02 3 0 0 12 7.96 19.13 3 0 0 12 -3.27 26.24 2 0 0 13 8.11 20.17 3 0 0 13 -20.52 28.99 2 0 0 14 1494.66 132.94 2 0 0 14 1374.07 117.38 3 0 0 15 16.54 20.61 3 0 0 15 -2.76 35.66 2 0 0 16 806.44 99.90 3 0 0 16 680.74 100.05 2 0 0 17 -9.77 31.19 2 0 0 17 -4.41 19.03 3 0 0 18 239.86 61.52 3 0 0 18 148.94 53.28 2 0 0 19 -59.23 34.87 3 0 0 19 18.37 30.29 2 0 0 -20 9178.05 183.84 11 0 0 -20 7779.68 203.22 7 0 0 -20 8232.02 219.20 8 0 0 -20 8073.03 213.59 15 0 0 20 8817.04 408.18 3 0 0 -20 8064.36 131.88 10 0 0 -21 -34.35 21.09 15 0 0 -21 -3.61 19.87 8 0 0 -21 8.66 18.53 7 0 0 -21 -5.00 13.38 11 0 0 -21 9.34 14.59 10 0 0 -22 1115.43 52.92 10 0 0 -22 1107.51 86.83 8 0 0 -22 1004.90 67.10 11 0 0 -22 1068.16 84.04 15 0 0 -22 984.21 77.05 7 0 0 -23 15.98 16.30 10 0 0 -23 21.48 18.35 11 0 0 -23 -13.76 21.24 7 0 0 -23 -12.10 21.33 8 0 0 -23 0.46 20.15 15 0 0 -24 489.54 59.20 15 0 0 -24 558.69 63.31 8 0 0 -24 534.38 46.84 11 0 0 -24 529.77 59.16 7 0 0 -24 552.04 39.21 10 0 0 -25 -18.41 25.47 15 0 0 -25 -7.88 14.78 10 0 0 -25 4.38 25.89 7 0 0 -25 -41.11 18.02 11 0 0 -25 -3.04 20.84 8 0 0 -26 1465.95 96.21 7 0 0 -26 1396.29 94.54 15 0 0 -26 1183.05 65.14 11 0 0 -26 1413.77 98.52 8 0 0 -26 1521.99 61.34 10 0 0 -27 -10.69 16.53 10 0 0 -27 -4.81 21.80 15 0 0 -27 6.56 14.63 11 0 0 -27 2.26 25.04 8 0 0 -28 213.54 57.25 12 0 0 -28 279.04 43.51 15 0 0 -28 226.79 28.06 11 0 0 -28 339.72 30.55 10 0 0 -28 269.35 44.44 8 0 0 -29 -0.09 25.44 12 0 0 -29 3.36 10.63 11 0 0 -29 15.85 22.76 8 0 0 -29 16.09 15.08 10 0 0 -29 6.34 19.16 15 0 0 -30 5441.92 174.37 12 0 0 30 8455.21 144.31 13 0 0 -30 8060.15 111.21 10 0 0 -30 6655.08 166.70 8 0 0 -30 6318.74 164.75 15 0 0 -31 -3.18 14.67 18 0 0 -31 -4.82 10.16 10 0 0 31 7.46 8.46 13 0 0 -31 24.15 19.04 12 0 0 32 1653.60 50.15 13 0 0 -32 1892.40 72.87 18 0 -2 024220.98 238.33 3 0 2 025510.87 331.60 2 0 -2 141273.23 336.85 3 0 2 -140613.13 390.64 2 0 -2 -140641.73 289.31 3 0 2 141252.03 440.79 2 0 -2 2 6478.86 146.27 3 0 2 -2 6278.54 145.25 2 0 -2 -322658.40 255.09 4 0 -2 322284.70 295.84 3 0 2 4 88.55 37.87 2 0 2 -4 102.60 11.34 1 0 -2 -4 147.33 15.15 3 0 -2 -4 148.42 24.04 4 0 -2 4 183.55 31.12 3 0 2 5 920.75 82.70 2 0 -2 -5 912.68 53.98 4 0 -2 5 878.91 68.65 3 0 -2 -6 4858.91 122.35 4 0 2 6 5057.13 184.62 2 0 -2 -7 1927.29 80.17 4 0 -2 7 1739.01 106.67 3 0 2 7 1879.54 127.27 2 0 -2 -811332.80 198.27 4 0 -2 810958.80 280.77 3 0 -2 -9 602.44 47.77 4 0 -2 9 520.26 68.17 3 0 2 9 499.96 45.36 3 0 2 9 658.94 83.08 2 0 2 10 3911.10 134.33 3 0 2 10 4166.66 205.98 2 0 -2 10 4114.44 194.33 3 0 2 11 2182.78 153.22 2 0 -2 11 1884.66 138.37 3 0 2 11 1800.23 99.33 3 0 2 12 68.73 38.38 2 0 -2 12 82.50 34.88 3 0 -2 13 2511.97 175.47 3 0 2 13 2656.69 187.27 2 0 -2 14 225.17 60.03 3 0 -2 14 252.85 54.68 2 0 2 14 306.97 72.62 2 0 -2 15 729.99 106.07 3 0 2 15 743.40 113.09 2 0 2 16 27.78 37.69 2 0 -2 16 10.85 20.71 3 0 2 17 60.95 47.45 2 0 -2 17 -11.52 21.35 3 0 -2 -18 79.77 16.81 10 0 2 18 83.37 52.62 2 0 -2 -18 88.60 21.71 11 0 -2 -18 95.79 20.16 19 0 -2 -18 56.86 22.23 6 0 -2 18 60.23 38.58 3 0 2 -18 74.21 15.99 10 0 -2 -19 1950.89 104.65 7 0 -2 -19 2080.84 77.28 14 0 -2 -19 2006.24 95.82 11 0 2 -19 2134.43 68.51 10 0 -2 -19 2061.13 115.31 6 0 -2 -19 2163.31 81.77 19 0 -2 -19 2061.40 106.47 8 0 2 -19 1982.44 100.73 15 0 -2 -19 2170.97 75.74 10 0 2 -19 1988.85 99.50 8 0 -2 -20 3060.93 91.02 10 0 -2 -20 2991.49 97.41 19 0 2 -20 2934.77 82.43 10 0 2 -20 2861.74 125.08 15 0 -2 -20 2768.51 126.87 7 0 -2 -20 2868.97 128.60 8 0 -2 -20 2830.16 115.45 11 0 -2 -20 3093.31 94.99 14 0 -2 -20 2724.29 133.87 6 0 2 -20 2756.70 119.86 8 0 -2 -21 5118.96 156.79 11 0 -2 -21 4892.58 170.41 8 0 -2 -21 4698.77 177.69 6 0 -2 21 5072.00 138.48 13 0 2 -21 4940.03 165.87 15 0 -2 -21 4671.28 170.95 7 0 2 -21 4636.94 158.79 8 0 -2 -21 5098.03 117.21 10 0 2 -21 5036.71 107.96 10 0 -2 -21 5140.68 122.34 14 0 -2 -22 3710.54 132.89 11 0 -2 -22 3365.11 137.25 15 0 2 -22 3427.12 93.30 10 0 -2 -22 3399.76 143.36 8 0 -2 -22 3316.98 153.87 6 0 -2 22 3718.08 118.18 13 0 2 -22 3476.06 140.39 15 0 2 -22 3258.56 134.67 8 0 -2 -22 3465.77 97.67 10 0 -2 -22 3098.09 140.28 7 0 -2 -22 3706.96 103.56 14 0 -2 23 542.63 49.08 13 0 -2 -23 557.51 61.10 8 0 -2 -23 557.62 58.33 15 0 -2 -23 623.26 41.95 10 0 2 -23 586.79 57.79 8 0 2 -23 541.32 58.11 15 0 2 -23 592.00 40.73 10 0 -2 -23 586.81 54.58 11 0 -2 -23 531.20 63.13 7 0 -2 -23 534.62 66.84 6 0 -2 -24 1978.59 111.44 7 0 -2 -24 2023.93 109.81 8 0 2 -24 1956.41 103.72 8 0 -2 -24 2188.51 75.21 10 0 -2 -24 1939.93 120.52 6 0 2 -24 2229.45 75.86 10 0 -2 -24 2091.21 105.88 15 0 -2 -24 2226.68 100.91 11 0 -2 24 2165.97 93.41 13 0 2 -24 2073.77 109.45 15 0 -2 -25 860.47 71.25 18 0 -2 -25 792.29 68.92 8 0 2 -25 880.97 70.59 15 0 -2 -25 766.57 76.02 6 0 -2 -25 885.42 48.73 10 0 -2 -25 787.72 74.49 7 0 -2 -25 863.50 67.96 15 0 2 -25 938.41 49.55 10 0 2 -25 843.98 67.41 8 0 -2 -25 868.99 65.67 11 0 -2 25 966.51 61.75 13 0 2 -26 550.90 55.09 15 0 -2 -26 444.40 48.10 15 0 -2 -26 412.46 47.25 11 0 -2 -26 508.09 36.44 10 0 -2 -26 428.94 49.35 18 0 2 -26 467.49 49.96 8 0 -2 26 498.96 46.53 13 0 -2 -26 423.06 54.90 6 0 -2 -26 486.43 55.56 7 0 -2 -26 431.95 49.62 8 0 2 -26 476.79 35.95 10 0 -2 27 194.75 28.68 13 0 -2 -27 158.34 28.87 11 0 -2 -27 151.96 33.84 6 0 2 -27 173.05 30.11 8 0 -2 -27 169.53 30.39 8 0 -2 -27 177.28 29.37 15 0 2 -27 178.72 32.07 15 0 -2 -27 191.03 32.74 18 0 -2 -27 234.70 26.06 10 0 2 -27 194.15 22.86 10 0 -2 28 1072.72 57.91 13 0 2 -28 1275.18 95.06 12 0 -2 -28 1087.68 44.70 10 0 -2 -28 941.79 56.17 11 0 -2 -28 727.80 60.93 6 0 -2 -28 1030.21 64.65 18 0 2 -28 1100.05 72.22 15 0 -2 -28 919.17 62.01 8 0 2 -28 1059.56 45.00 10 0 2 -28 1035.43 63.76 8 0 -2 29 52.36 15.89 13 0 -2 -29 46.78 12.92 10 0 -2 -29 54.35 16.28 18 0 -2 -29 17.69 12.74 11 0 2 -29 35.24 10.75 10 0 2 -29 50.26 27.77 12 0 2 -29 78.48 22.89 15 0 -2 30 2085.57 67.02 13 0 2 -30 2037.70 94.44 12 0 -2 -30 1957.98 49.51 10 0 2 -31 634.38 44.43 12 0 -2 -31 636.29 24.29 10 0 -2 31 669.69 33.47 13 0 -4 0 739.81 78.28 4 0 -4 1 62.15 29.77 4 0 -4 -1 123.03 44.73 4 0 -4 -225311.37 423.27 4 0 -4 -3 3623.53 159.89 4 0 -4 -4 248.63 42.40 4 0 -4 -5 6045.16 205.01 4 0 -4 -6 2607.67 134.58 4 0 4 7 14.98 21.80 2 0 -4 -7 53.08 22.62 4 0 4 8 705.18 102.22 2 0 4 9 1938.61 171.18 2 0 4 10 -22.48 28.17 2 0 4 11 128.65 52.12 2 0 -4 12 568.95 47.87 13 0 -4 -12 549.41 44.81 14 0 4 12 425.06 94.93 2 0 -4 -12 457.14 34.35 10 0 -4 -12 583.37 59.68 6 0 -4 -13 12.57 16.93 14 0 -4 13 15.60 14.30 13 0 -4 -13 18.41 13.63 10 0 -4 -13 24.04 21.63 6 0 -4 -13 32.56 16.45 19 0 -4 -14 2288.19 89.50 14 0 -4 -14 1897.61 72.35 10 0 -4 -14 2796.50 97.70 19 0 -4 -14 2438.82 105.88 11 0 -4 -14 2301.47 123.00 6 0 -4 14 2147.31 93.82 13 0 -4 -15 635.59 47.00 19 0 -4 -15 528.49 44.97 14 0 -4 15 494.69 47.42 13 0 -4 -15 522.10 62.44 6 0 -4 -15 448.22 49.80 11 0 -4 -15 414.21 35.94 10 0 -4 -16 120.86 35.21 6 0 -4 -16 103.49 29.05 11 0 -4 -16 178.57 27.39 19 0 -4 -16 138.80 22.00 10 0 -4 -16 150.20 26.76 14 0 -4 16 166.00 30.58 13 0 -4 -17 423.44 49.62 11 0 -4 -17 475.37 61.70 6 0 -4 -17 530.77 45.55 19 0 -4 -17 394.44 36.54 10 0 -4 17 480.44 46.38 13 0 -4 -17 474.91 42.29 14 0 -4 -18 1230.13 66.10 19 0 -4 -18 1075.08 61.65 14 0 -4 18 1110.85 68.64 13 0 -4 -18 995.61 72.17 11 0 -4 -18 1188.28 95.33 6 0 -4 -18 927.50 53.03 10 0 -4 -19 27.49 17.66 19 0 -4 19 23.33 18.25 13 0 -4 -19 3.56 26.10 6 0 -4 -19 15.98 16.86 10 0 -4 -19 21.27 18.58 14 0 -4 -19 9.32 17.19 11 0 -4 20 918.33 62.19 13 0 -4 -20 923.06 83.45 6 0 -4 -20 1077.17 57.65 19 0 -4 -20 814.45 55.30 14 0 -4 -20 814.49 67.00 11 0 -4 -20 706.21 46.50 10 0 -4 -21 1780.45 114.24 6 0 -4 -21 1270.45 58.97 10 0 -4 -21 1528.70 87.46 11 0 -4 -21 1584.32 70.24 14 0 -4 21 1658.71 81.21 13 0 -4 -21 1940.85 74.95 19 0 -4 22 3101.51 107.78 13 0 -4 -22 2586.03 87.86 14 0 -4 -22 2249.39 75.45 10 0 -4 -22 3214.11 146.73 6 0 -4 -22 2918.87 112.68 11 0 -4 -23 56.22 20.16 14 0 -4 23 73.19 21.12 13 0 -4 -23 75.08 21.92 11 0 -4 -23 92.61 34.13 6 0 -4 -23 73.69 19.09 10 0 -4 -24 67.89 21.05 11 0 -4 -24 76.03 29.99 6 0 -4 -24 69.58 15.94 10 0 -4 24 81.55 20.36 13 0 -4 -25 1143.42 79.01 6 0 -4 -25 971.79 41.08 10 0 -4 25 1178.77 58.62 13 0 -4 -25 1086.30 58.38 11 0 -4 -26 169.84 24.00 11 0 -4 26 201.57 23.83 13 0 -4 -26 187.24 32.72 6 0 -4 -26 167.57 17.86 10 0 -4 -27 261.79 25.15 11 0 -4 27 331.39 26.26 13 0 -4 -27 272.95 34.68 6 0 -4 -27 307.91 19.51 10 0 -4 -28 486.01 19.77 10 0 -4 28 442.28 25.55 13 0 -6 0 1311.11 97.47 13 0 -6 112535.39 224.93 13 0 -6 -112377.39 190.20 14 0 -6 -2 1007.06 62.19 14 0 -6 -2 1145.77 75.86 13 0 -6 -3 1290.23 74.43 13 0 -6 3 1357.62 75.12 13 0 -6 -3 1314.66 65.76 14 0 -6 4 165.31 31.52 13 0 -6 -4 135.49 26.12 14 0 -6 -4 127.80 27.15 13 0 -6 5 1231.93 71.19 13 0 -6 -5 1212.91 71.42 13 0 -6 -5 1157.98 61.75 14 0 -6 -6 2641.47 104.91 13 0 -6 6 2512.67 102.25 13 0 -6 -6 2619.67 91.65 14 0 -6 -7 25.30 16.91 13 0 -6 7 34.40 20.25 13 0 -6 -7 32.45 19.95 10 0 -6 -7 61.63 23.69 14 0 -6 -8 1278.80 56.58 10 0 -6 8 1273.01 72.97 13 0 -6 -8 1320.53 65.48 14 0 -6 -9 98.00 20.82 10 0 -6 9 103.45 25.00 13 0 -6 -9 104.90 24.60 14 0 -6 10 114.13 25.79 13 0 -6 -10 106.73 24.59 14 0 -6 -10 124.39 22.04 10 0 -6 -10 84.52 17.03 19 0 -6 11 80.16 22.98 13 0 -6 -11 101.20 24.79 14 0 -6 -11 77.23 16.38 19 0 -6 -11 105.38 21.83 10 0 -6 -12 857.27 53.26 14 0 -6 12 954.87 59.78 13 0 -6 -12 878.77 48.88 10 0 -6 -12 930.33 47.84 19 0 -6 -13 44.21 20.30 14 0 -6 -13 42.48 18.09 10 0 -6 -13 19.62 13.70 11 0 -6 13 34.00 17.53 13 0 -6 -13 26.98 12.68 19 0 -6 14 93.82 21.83 13 0 -6 -14 50.89 17.35 11 0 -6 -14 69.80 20.31 14 0 -6 -14 75.39 19.33 10 0 -6 -14 72.09 15.45 19 0 -6 -15 709.02 37.43 19 0 6 -15 839.92 48.42 16 0 -6 -15 563.28 42.74 11 0 -6 15 816.49 50.30 13 0 -6 -15 765.57 47.49 14 0 -6 -15 637.43 54.46 6 0 -6 -15 756.89 42.69 10 0 -6 16 376.84 33.71 13 0 -6 -16 388.09 29.67 10 0 -6 -16 317.08 24.06 19 0 -6 -16 286.04 29.87 11 0 -6 -16 319.58 38.95 6 0 -6 -16 352.14 32.72 14 0 -6 -17 10.30 12.53 10 0 -6 -17 17.80 9.84 19 0 -6 -17 10.35 10.27 11 0 -6 -17 19.83 15.84 14 0 -6 17 12.97 12.97 13 0 -6 -17 21.63 16.74 6 0 -6 18 801.44 44.19 13 0 -6 -18 812.07 41.94 14 0 -6 -18 876.36 38.42 10 0 -6 -18 745.13 52.44 6 0 -6 19 1824.20 61.32 13 0 -6 -19 1870.24 50.98 10 0 -6 -19 1885.37 57.65 14 0 -6 20 -1.68 8.00 13 0 -6 -20 9.33 9.08 10 0 -6 -20 4.49 6.61 11 0 -6 -20 6.92 10.73 14 0 -6 -20 19.19 12.39 6 0 -6 21 418.60 25.35 13 0 -6 -21 471.14 21.22 10 0 -6 -22 642.43 20.58 10 0 -8 0 2306.77 41.67 10 0 -8 -1 2114.39 40.27 10 0 -8 1 2153.67 40.14 10 0 -8 -2 2070.60 39.35 10 0 -8 2 1937.99 36.80 10 0 -8 -3 1506.35 33.36 10 0 -8 3 1458.83 30.95 10 0 -8 4 493.18 17.67 10 0 -8 -4 513.36 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207.21 23.06 5 2 -4 -26 53.14 11.98 10 -2 -4 26 56.23 12.93 13 2 -4 -26 37.85 14.12 11 2 -4 -25 182.84 19.66 10 -2 -4 25 226.89 25.29 13 2 -4 -25 207.08 27.25 11 2 -4 -25 247.33 41.36 6 2 -4 -24 950.48 57.42 11 2 -4 -24 1080.77 84.25 6 2 -4 -24 894.47 41.48 10 -2 -4 24 971.84 53.25 13 2 -4 -23 238.10 24.76 10 -2 -4 23 233.80 28.91 13 2 -4 -23 204.71 31.22 11 2 -4 -23 269.27 48.49 6 -2 -4 22 212.59 30.30 13 2 -4 -22 242.22 32.83 14 2 -4 -22 209.18 28.70 19 2 -4 -22 171.61 30.85 11 2 -4 -22 209.24 25.94 10 2 -4 -22 248.28 51.06 6 2 -4 -21 104.08 40.03 6 2 -4 -21 78.00 19.41 10 2 -4 -21 103.14 24.91 19 -2 -4 21 86.35 22.34 13 2 -4 -21 78.58 22.87 11 2 -4 -21 95.09 26.68 14 2 -4 -20 13.63 18.38 19 2 -4 -20 -5.67 29.27 6 -2 -4 20 9.22 15.71 13 2 -4 -20 -2.49 19.64 14 2 -4 -20 17.35 16.71 10 2 -4 -20 23.31 18.65 11 -2 -4 19 358.43 41.75 13 2 -4 -19 415.86 62.11 6 2 -4 -19 387.84 40.68 14 2 -4 -19 353.91 42.70 11 2 -4 -19 405.99 39.65 19 2 -4 -19 395.17 34.35 10 -2 -4 18 266.83 35.28 13 2 -4 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9216.06 145.66 10 2 -4 -11 9839.87 171.68 14 -2 -4 10 916.51 114.49 3 2 -4 -10 613.10 76.14 4 -2 -4 9 2840.06 195.79 3 2 -4 -9 2406.49 146.63 4 2 -4 -8 71.28 25.27 4 -2 -4 8 123.09 39.93 3 -2 -4 7 -26.15 21.23 3 2 -4 -7 36.89 21.34 4 2 -4 -6 18.95 23.53 4 2 -4 -5 76.75 28.27 4 2 -4 -4 3124.18 161.98 4 2 -4 -3 3042.14 160.95 4 2 -4 -2 118.52 34.56 4 2 4 -1 1461.96 130.86 2 2 -4 -1 1165.07 104.09 4 2 -4 0 62.91 29.14 4 2 4 0 117.48 40.56 2 2 -4 1 1335.58 110.43 4 -2 -4 -1 1468.08 96.34 4 2 4 2 46.58 31.89 2 -2 -4 -2 31.16 17.92 4 2 -4 2 28.57 24.23 4 2 4 3 1197.61 124.77 2 2 -4 3 972.68 96.64 4 2 -4 4 1024.94 99.13 4 2 4 4 1043.72 125.42 2 2 4 5 150.49 50.45 2 2 4 6 3967.27 248.35 2 2 4 7 227.48 66.97 2 2 4 8 892.60 126.29 2 2 4 9 -9.22 34.07 2 2 4 10 404.74 93.10 2 2 4 11 -16.79 23.42 2 -2 -4 -11 23.31 17.52 14 2 -4 11 18.18 14.29 13 -2 -4 -11 10.54 10.61 10 -2 -4 -11 9.02 16.02 6 -2 -4 -12 172.56 23.53 19 -2 -4 -12 116.98 25.15 14 2 -4 12 144.38 28.31 13 -2 -4 -12 120.99 26.67 5 -2 -4 -12 135.09 22.03 10 -2 -4 -12 166.19 33.87 6 -2 -4 -13 1156.88 55.77 10 2 -4 13 1418.47 77.33 13 -2 -4 -13 1372.22 88.86 6 -2 -4 -13 1271.43 76.20 5 -2 -4 -13 1350.60 68.56 14 2 -4 14 75.96 23.32 13 -2 -4 -14 59.84 18.01 10 -2 -4 -14 97.20 30.36 6 -2 -4 -14 70.97 23.41 5 -2 -4 -14 109.35 21.36 19 -2 -4 -14 58.88 22.69 14 -2 -4 -15 4592.03 127.44 14 -2 -4 -15 5633.85 184.73 6 -2 -4 -15 4452.38 113.24 10 2 -4 15 5316.28 149.05 13 -2 -4 -15 4880.68 151.22 5 -2 -4 -15 6366.27 136.72 19 -2 -4 -16 3044.02 101.46 14 -2 -4 -16 3407.02 126.25 5 -2 -4 -16 4176.16 110.19 19 2 -4 16 3452.23 121.23 13 -2 -4 -16 3249.43 130.60 11 -2 -4 -16 2848.39 92.79 10 -2 -4 -16 3852.42 156.46 6 -2 -4 -17 16.90 18.63 14 -2 -4 -17 22.82 25.00 6 -2 -4 -17 28.38 17.70 10 -2 -4 -17 22.53 21.02 11 -2 -4 -17 39.08 20.21 5 2 -4 17 50.91 21.49 13 -2 -4 -17 55.95 18.37 19 -2 -4 -18 3485.75 134.40 11 -2 -4 -18 3241.71 96.54 10 2 -4 18 3872.87 128.41 13 -2 -4 -18 4398.04 173.13 6 -2 -4 -18 4458.69 112.20 19 -2 -4 -18 3197.13 100.73 14 -2 -4 -19 978.25 52.87 10 -2 -4 -19 853.00 55.08 14 -2 -4 -19 937.50 73.00 11 2 -4 19 1225.05 72.57 13 -2 -4 -19 1258.76 92.82 6 -2 -4 -20 5.09 15.14 10 -2 -4 -20 -6.37 26.46 6 -2 -4 -20 9.78 22.28 11 -2 -4 -20 26.81 16.15 7 -2 -4 -20 -10.20 17.17 14 2 -4 20 -0.20 14.81 13 2 -4 21 1246.38 71.20 13 -2 -4 -21 1367.75 95.61 6 -2 -4 -21 939.01 53.62 14 -2 -4 -21 1290.14 72.54 7 -2 -4 -21 1002.89 72.90 11 -2 -4 -21 1104.06 53.07 10 -2 -4 -22 980.67 61.08 7 -2 -4 -22 1017.70 82.27 6 -2 -4 -22 898.81 62.90 11 2 -4 22 1022.48 62.11 13 -2 -4 -22 899.56 45.82 10 -2 -4 -23 1491.76 72.94 7 2 -4 23 1590.42 74.93 13 -2 -4 -23 1474.74 75.23 11 -2 -4 -23 1442.39 53.15 10 -2 -4 -23 1572.96 96.46 6 2 -4 24 898.24 54.49 13 -2 -4 -24 807.96 50.68 7 -2 -4 -24 718.18 50.34 11 -2 -4 -24 875.64 68.74 6 -2 -4 -24 826.63 38.02 10 2 -4 25 43.97 16.39 13 -2 -4 -25 26.73 14.56 11 -2 -4 -25 38.09 11.67 10 -2 -4 -25 31.81 19.80 6 -2 -4 -26 2265.77 72.09 11 -2 -4 -26 2413.90 95.19 6 -2 -4 -26 2488.95 52.43 10 2 -4 26 2465.76 75.20 13 2 -4 27 713.29 35.93 13 -2 -4 -27 587.51 32.71 11 -2 -4 -27 631.22 43.55 6 -2 -4 -27 690.94 23.33 10 -2 -6 21 78.12 10.39 13 2 -6 -21 86.33 10.00 10 -2 -6 20 40.06 9.90 13 2 -6 -20 39.83 9.24 10 2 -6 -19 522.50 31.65 14 2 -6 -19 473.26 26.64 19 -2 -6 19 514.08 30.95 13 2 -6 -19 496.78 26.66 10 2 -6 -18 14.41 14.67 14 2 -6 -18 13.76 10.70 10 2 -6 -18 21.76 10.76 19 -2 -6 18 7.76 9.23 13 2 -6 -17 2479.79 73.38 14 -2 -6 17 2358.64 73.34 13 2 -6 -17 2301.00 62.94 10 2 6 -17 2471.47 69.25 16 2 -6 -17 2464.38 66.60 19 2 -6 -16 11.65 11.87 10 2 -6 -16 11.84 15.11 14 2 -6 -16 18.32 13.61 19 2 6 -16 16.78 9.48 16 -2 -6 16 18.67 12.63 13 2 6 -15 710.33 44.83 16 2 -6 -15 635.75 41.55 14 -2 -6 15 607.08 41.87 13 2 -6 -15 682.46 38.30 10 2 -6 -15 710.01 41.12 19 2 -6 -14 378.74 34.96 14 -2 -6 14 366.50 34.52 13 2 -6 -14 367.39 30.91 10 2 -6 -14 386.02 32.15 19 2 6 -14 396.05 35.77 16 2 6 -13 622.36 46.42 16 -2 -6 13 641.74 45.58 13 2 -6 -13 609.44 41.53 19 2 -6 -13 577.55 38.81 10 2 -6 -13 539.33 41.52 14 2 -6 -12 151.17 26.18 14 -2 -6 12 178.11 28.77 13 2 -6 -12 150.62 24.45 19 2 6 -12 178.49 27.88 16 2 -6 -12 181.91 24.14 10 -2 -6 11 1020.42 59.83 13 2 -6 -11 907.91 52.73 14 2 -6 -11 912.37 47.47 10 2 -6 -10 941.97 50.39 10 -2 -6 10 1064.63 63.24 13 2 -6 -10 904.49 52.62 14 2 -6 -912277.49 185.23 14 2 -6 -912464.39 170.42 10 2 -6 -8 386.78 37.02 14 -2 -6 8 464.35 46.25 13 2 -6 -8 414.48 36.92 10 2 -6 -7 731.56 46.73 14 -2 -6 7 740.41 55.29 13 2 -6 -7 743.13 42.68 10 2 -6 -6 89.44 24.04 10 2 -6 -6 73.32 20.68 13 -2 -6 6 102.31 27.57 13 2 -6 -6 75.14 18.09 14 2 -6 -5 3464.02 116.96 13 -2 -6 5 3807.25 122.19 13 2 -6 -4 2608.22 102.56 13 -2 -6 4 2819.58 106.01 13 -2 -6 4 2661.63 86.57 14 2 -6 -3 917.27 64.64 13 -2 -6 3 913.85 62.84 13 -2 -6 3 859.80 51.89 14 2 -6 -2 386.49 42.27 13 -2 -6 2 432.03 43.09 13 -2 -6 2 419.55 39.21 14 -2 -6 1 121.38 27.37 13 2 -6 -1 126.44 28.05 13 -2 -6 1 132.11 25.43 14 -2 -6 0 120.05 24.82 14 2 -6 0 92.54 25.47 13 -2 -6 0 114.54 25.75 13 -2 -6 -1 4.76 13.96 13 -2 -6 -1 39.87 22.17 14 2 -6 1 9.82 14.68 13 -2 -6 -2 219.29 31.57 14 -2 -6 -2 214.86 32.98 13 2 -6 2 194.76 31.65 13 2 -6 3 126.10 27.10 13 -2 -6 -3 126.16 25.83 13 -2 -6 -3 162.34 28.35 14 -2 -6 -4 86.37 25.45 14 -2 -6 -4 96.22 25.41 13 2 -6 4 64.91 21.76 13 -2 -6 -5 903.62 63.67 13 2 -6 5 924.41 63.00 13 -2 -6 -5 1010.37 59.19 14 -2 -6 -6 1198.72 64.68 14 2 -6 6 1133.83 67.87 13 -2 -6 -6 1195.53 71.27 13 -2 -6 -7 33.67 22.96 14 -2 -6 -7 11.87 16.74 10 2 -6 7 9.80 15.60 13 -2 -6 -8 1919.52 79.86 14 2 -6 8 1803.06 83.72 13 -2 -6 -8 1790.89 65.60 10 -2 -6 -9 45.04 22.49 14 -2 -6 -9 44.26 16.35 10 2 -6 9 45.06 19.57 13 2 -6 10 72.55 21.25 13 -2 -6 -10 55.19 18.10 10 -2 -6 -10 61.18 23.67 14 2 -6 11 1312.66 69.27 13 -2 -6 -11 1277.83 55.76 10 -2 -6 -11 1331.73 65.83 14 2 -6 12 678.48 49.26 13 -2 -6 -12 572.25 50.11 6 -2 -6 -12 655.31 40.66 10 -2 -6 -12 601.89 46.56 14 -2 -6 -13 622.52 44.83 14 -2 -6 -13 560.82 50.84 6 2 -6 13 667.82 48.18 13 -2 -6 -13 571.28 47.72 11 -2 -6 -13 632.50 39.83 10 2 -6 14 851.43 52.52 13 -2 -6 -14 832.20 47.51 14 -2 -6 -14 717.24 55.76 6 -2 -6 -14 829.77 43.46 10 -2 -6 -14 847.28 53.65 11 -2 -6 -15 119.07 22.92 14 2 -6 15 100.27 20.82 13 -2 -6 -15 91.52 20.48 11 -2 -6 -15 83.93 21.58 6 -2 -6 -15 89.16 17.43 10 -2 -6 -16 1099.54 64.95 6 -2 -6 -16 1191.19 52.30 14 -2 -6 -16 1229.71 59.06 11 -2 -6 -16 1195.91 47.00 10 2 -6 16 1203.10 57.26 13 2 -6 17 408.18 32.89 13 -2 -6 -17 380.27 32.20 11 -2 -6 -17 337.08 36.04 6 -2 -6 -17 385.31 26.41 10 -2 -6 -17 358.53 29.77 14 -2 -6 -18 2.43 12.92 6 2 -6 18 7.52 9.93 13 -2 -6 -18 6.21 9.06 10 -2 -6 -18 14.37 11.15 11 -2 -6 -18 -4.33 12.25 14 2 -6 19 5.50 8.12 13 -2 -6 -19 -2.02 11.66 6 -2 -6 -19 -4.40 10.03 14 -2 -6 -19 -6.76 8.20 10 -2 -6 -19 -8.43 9.71 11 2 -6 20 61.69 12.14 13 -2 -6 -20 44.98 11.11 11 -2 -6 -20 54.75 15.23 6 -2 -6 -20 47.88 11.72 14 -2 -6 -20 53.41 9.15 10 2 -6 21 4731.61 74.71 13 -2 -8 3 311.27 14.70 10 -2 -8 2 607.25 20.45 10 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-1 -27 659.88 71.50 18 3 -1 -27 630.75 67.66 12 3 1 -27 854.73 83.27 12 -3 -1 27 479.88 38.03 13 3 1 -27 443.75 42.84 11 3 -1 -27 558.36 49.53 11 3 1 -27 722.47 39.33 10 3 -1 -27 649.93 37.83 10 3 -1 -26 328.95 29.61 10 3 1 -26 318.42 46.28 8 3 1 -26 409.17 65.69 12 -3 -1 26 237.01 29.58 13 3 1 -26 341.84 39.18 11 3 -1 -26 289.57 37.72 11 3 1 -26 311.57 28.77 10 3 -1 -26 313.57 53.51 18 3 1 -26 311.20 51.35 15 3 -1 -26 241.19 49.04 12 3 1 -25 41.83 25.47 15 3 -1 -25 17.68 26.37 12 3 -1 -25 40.57 22.59 8 3 1 -25 32.67 20.23 8 -3 -1 25 32.24 15.62 13 3 1 -25 79.60 18.56 17 3 1 -25 58.22 17.46 10 3 1 -25 83.85 43.86 12 3 1 -25 60.28 24.33 11 3 -1 -25 29.37 19.84 11 3 -1 -25 74.09 34.87 18 3 -1 -25 44.22 16.07 10 3 -1 -24 1112.51 89.45 8 3 -1 -24 1179.80 93.64 15 3 1 -24 1250.94 89.67 8 3 1 -24 1338.69 55.54 10 -3 -1 24 1034.12 60.17 13 3 1 -24 1791.62 130.26 12 3 -1 -24 1426.14 115.17 12 3 -1 -24 1576.22 84.88 11 3 1 -24 1114.95 71.93 11 3 1 -24 1473.22 69.61 17 3 -1 -24 1325.32 56.43 10 3 1 -24 1332.44 97.86 15 3 -1 -23 1405.62 103.06 8 3 1 -23 1563.31 103.50 15 3 -1 -23 1365.78 104.22 15 3 1 -23 1775.92 78.99 17 3 1 -23 1533.88 81.42 11 3 -1 -23 1857.61 131.62 12 3 -1 -23 1327.77 103.17 6 3 1 -23 1566.60 60.25 10 3 -1 -23 1602.26 61.56 10 3 1 -23 1434.17 98.36 8 3 -1 -23 1503.00 87.11 11 3 1 -22 1084.82 88.46 15 3 1 -22 1079.92 86.13 8 3 -1 -22 1028.46 89.33 15 3 1 -22 1556.62 120.37 12 3 -1 -22 1204.69 76.48 11 3 1 -22 1056.85 50.18 10 3 1 -22 1420.76 76.15 11 3 -1 -22 1030.45 90.86 6 3 -1 -22 1361.16 111.77 12 3 -1 -22 1050.29 86.47 8 3 -1 -22 1092.40 51.09 10 3 -1 -21 2983.71 146.36 8 3 -1 -21 3168.42 84.61 10 3 1 -21 3025.22 80.36 10 3 -1 -21 2950.54 148.48 15 3 -1 -21 3525.16 125.13 11 3 -1 -21 2852.49 145.24 6 3 1 -21 3583.42 118.33 11 3 1 -21 3120.25 143.11 15 3 -1 -21 3802.13 185.35 12 3 1 -21 2982.58 138.39 8 3 -1 -20 281.64 44.28 7 3 1 -20 257.68 42.20 8 3 1 -20 281.72 43.82 15 3 -1 -20 252.31 43.90 8 3 -1 -20 364.56 61.80 12 3 1 -20 402.31 41.25 11 3 -1 -20 322.09 39.21 11 3 -1 -20 297.63 47.79 6 3 1 -20 280.44 25.78 10 3 -1 -20 276.50 26.12 10 3 -1 -20 303.30 47.16 15 3 -1 -19 39.57 22.18 15 3 1 -19 33.72 22.18 15 3 -1 -19 6.67 18.45 7 3 -1 -19 31.09 12.20 19 3 -1 -19 22.66 10.64 10 3 -1 -19 80.59 33.53 12 -3 -1 19 0.38 16.33 3 3 1 -19 12.95 13.53 11 3 -1 -19 42.25 23.79 6 3 -1 -19 18.25 16.43 11 3 -1 -19 19.93 19.73 8 3 1 -19 20.01 17.06 8 3 1 -19 30.27 13.99 10 -3 1 18 -64.84 40.32 2 -3 -1 18 27.85 28.90 3 -3 -1 17 391.84 75.60 3 -3 1 17 347.74 79.05 2 -3 1 16 1066.19 127.89 2 -3 -1 16 1096.50 123.63 3 -3 1 15 2120.81 131.34 3 -3 1 15 2064.69 169.60 2 -3 -1 15 2206.39 170.92 3 -3 -1 14 2631.49 176.21 3 -3 1 14 2691.14 183.05 2 -3 1 14 2586.79 137.28 3 -3 -1 13 2622.55 171.62 3 -3 1 13 2769.35 175.62 2 -3 1 13 2608.22 131.54 3 -3 -1 12 14.97 20.35 3 -3 1 12 -2.59 10.76 3 -3 1 11 1746.58 95.51 3 -3 -1 11 2055.47 135.52 3 3 -1 -10 383.91 53.55 1 -3 -1 10 363.95 56.74 3 -3 1 10 276.05 36.41 3 3 1 -9 6237.81 137.04 1 -3 1 9 5850.19 154.04 3 -3 -1 9 7035.14 233.79 3 3 -1 -9 7255.84 211.14 1 -3 1 8 707.59 50.86 3 -3 -1 8 839.18 82.55 3 3 1 -8 730.03 45.84 1 3 -1 -8 826.93 70.18 1 3 -1 -7 1446.34 77.45 4 -3 1 7 1407.12 68.60 3 3 1 -7 1495.30 63.97 1 3 -1 -7 1623.21 93.55 1 3 1 -6 3128.42 90.24 1 3 -1 -6 3068.47 105.51 4 3 -1 -6 3121.07 123.14 1 -3 1 6 2983.21 97.24 3 3 1 -5 4536.01 107.22 1 3 -1 -5 4589.00 142.18 1 3 -1 -5 4438.58 124.32 4 3 1 -4 597.24 40.68 1 3 -1 -4 562.45 50.64 1 3 -1 -4 550.51 44.74 4 3 1 -328427.04 403.07 2 3 -1 -328710.64 332.73 1 3 -1 -329139.74 289.42 4 3 1 -329294.54 284.93 1 3 1 -2 7299.81 150.28 1 3 -1 -2 7591.92 170.55 1 3 -1 -2 7636.77 151.80 4 3 -1 -199879.40 509.01 4 3 -1 -199999.00 585.97 1 3 -1 019843.22 259.70 1 3 -1 020098.02 225.63 4 3 -1 110507.41 188.96 1 3 -1 110502.51 162.16 4 3 1 110613.50 263.35 2 3 -1 110466.01 222.72 3 3 -1 2 1222.29 56.61 4 3 1 2 1112.09 91.91 2 -3 1 -2 1102.98 44.16 2 -3 -1 -2 1302.41 33.37 4 3 -1 2 1231.34 67.89 1 3 -1 3 438.84 54.11 3 3 -1 3 284.82 24.78 2 -3 1 -3 394.33 26.77 2 3 -1 3 407.20 40.65 1 3 -1 3 380.04 34.20 4 3 1 3 301.02 57.45 2 3 -1 4 4044.55 125.30 1 3 1 4 3974.88 177.11 2 3 -1 5 1786.06 106.85 3 3 -1 5 1484.07 76.64 1 3 1 5 1608.05 114.88 2 3 -1 5 1312.15 68.33 2 3 1 6 6074.29 198.19 3 3 -1 6 6242.86 160.32 1 3 1 6 6460.98 233.43 2 3 -1 6 6817.15 221.19 3 3 -1 722868.29 338.14 2 3 -1 722864.79 317.21 1 3 -1 8 19.20 24.18 3 3 -1 8 1.47 12.88 1 3 1 8 4.00 19.48 3 3 -1 8 -0.17 19.33 2 3 1 8 34.67 39.54 2 3 1 9 234.36 45.87 3 3 -1 9 246.19 45.94 2 3 1 9 306.56 69.98 2 3 -1 9 265.78 53.42 3 3 1 10 60.04 29.42 3 3 -1 10 61.99 30.15 2 3 1 10 80.59 45.33 2 3 -1 10 83.86 34.82 3 3 1 11 750.27 102.96 2 3 -1 11 763.33 94.66 3 3 -1 11 758.87 83.28 2 3 1 11 752.31 89.00 3 3 1 12 1657.94 137.76 3 3 -1 12 1877.70 136.32 2 3 -1 12 1885.72 155.41 3 3 1 12 1834.84 163.66 2 3 1 13 1878.86 149.43 3 3 -1 13 1892.50 145.20 2 3 -1 13 1954.73 164.03 3 3 1 13 1916.88 171.73 2 3 1 14 710.66 96.63 3 3 -1 14 833.80 113.81 3 3 1 14 709.52 111.80 2 3 -1 15 1982.19 182.93 3 3 1 15 1840.15 184.04 2 3 1 15 1832.51 162.19 3 3 -1 16 968.12 134.41 3 3 1 16 862.42 113.71 3 3 1 16 867.64 132.16 2 3 -1 17 881.85 131.57 3 3 1 17 795.92 132.41 2 3 1 17 700.01 107.78 3 -3 -1 -18 46.46 19.55 15 -3 1 -18 61.16 20.74 15 3 1 18 21.22 19.10 3 -3 -1 -18 61.73 23.16 8 -3 1 -18 51.85 18.64 8 -3 -1 -18 64.50 21.26 7 -3 1 -19 3220.29 131.14 8 -3 -1 -19 2976.03 126.00 15 -3 -1 -19 2919.24 126.79 8 -3 1 -19 3176.68 118.91 7 -3 1 -19 3385.35 86.18 10 -3 -1 -19 3432.76 90.29 10 -3 1 -19 3227.48 132.76 15 -3 -1 -19 3121.65 130.84 7 -3 -1 -20 149.41 33.37 8 -3 -1 -20 118.14 18.47 10 -3 1 -20 127.53 30.02 15 -3 1 -20 125.91 26.65 7 -3 -1 -20 113.15 29.41 7 -3 1 -20 122.46 29.04 8 -3 1 -20 143.51 21.96 10 -3 -1 -20 92.98 25.30 15 -3 -1 -20 97.94 25.29 11 -3 1 -21 69.49 17.87 10 -3 -1 -21 15.37 16.53 8 -3 1 -21 43.62 22.60 8 -3 -1 -21 45.97 15.81 10 -3 1 -21 56.93 21.43 7 -3 -1 -21 36.14 20.43 7 -3 -1 -21 48.61 19.35 11 -3 -1 -21 45.46 21.10 15 -3 1 -21 56.54 23.73 15 -3 -1 -22 1600.12 99.75 8 -3 1 -22 1875.73 97.13 7 -3 -1 -22 1737.56 100.35 15 -3 -1 -22 1812.76 106.76 7 -3 -1 -22 1715.92 85.35 11 -3 1 -22 2068.87 70.47 10 -3 -1 -22 1870.85 69.08 10 -3 1 -22 1871.97 107.39 15 -3 1 -22 1818.02 106.66 8 -3 1 -23 2394.02 108.70 7 -3 -1 -23 2116.34 115.03 8 -3 -1 -23 2426.33 117.15 15 -3 -1 -23 2408.53 121.12 7 -3 1 -23 2421.62 123.11 8 -3 -1 -23 2375.54 98.73 11 -3 1 -23 2590.30 78.44 10 -3 -1 -23 2510.82 78.69 10 -3 1 -23 2421.38 122.89 15 -3 -1 -24 288.77 45.80 8 -3 -1 -24 354.72 46.53 15 -3 1 -24 355.94 49.97 8 -3 1 -24 370.26 42.90 7 -3 -1 -24 285.35 37.64 11 -3 -1 -24 272.79 43.60 7 -3 1 -24 364.25 31.45 10 -3 -1 -24 387.22 33.41 10 -3 1 -24 345.74 50.20 15 -3 1 -25 1756.95 101.91 15 -3 -1 -25 1748.16 100.82 7 -3 -1 -25 1611.28 77.64 11 -3 1 -25 1719.06 90.81 7 -3 1 -25 1787.20 102.94 8 -3 -1 -25 1759.43 63.07 10 -3 1 -25 1936.46 65.92 10 -3 -1 -25 1567.21 95.93 8 -3 -1 -25 1630.04 94.42 15 -3 -1 -26 52.72 22.94 15 -3 1 -26 70.66 16.34 10 -3 1 -26 87.70 28.21 8 3 -1 26 73.68 23.10 13 -3 1 -26 111.36 31.72 15 -3 -1 -26 64.91 15.03 10 -3 1 -26 61.40 20.81 7 -3 -1 -26 76.37 27.89 7 -3 -1 -26 59.72 23.75 8 -3 -1 -27 1052.21 73.33 8 3 -1 27 1171.72 65.06 13 -3 -1 -27 1084.41 72.54 7 -3 1 -27 1197.41 77.98 15 -3 1 -27 1206.78 78.27 8 -3 1 -27 1081.82 44.64 10 -3 -1 -27 1061.64 44.62 10 -3 -1 -27 1106.05 70.50 15 -3 -1 -28 146.07 27.33 15 -3 1 -28 143.16 30.49 15 3 -1 28 150.70 25.99 13 -3 -1 -28 155.92 30.89 8 -3 1 -28 138.88 28.64 8 -3 -1 -28 146.94 30.14 7 -3 1 -28 146.42 15.85 10 -3 -1 -28 154.53 16.66 10 -3 1 -29 3389.97 111.75 8 3 -1 29 3589.27 96.56 13 -3 -1 -29 3216.68 103.02 15 -3 1 -29 2802.04 56.77 10 -3 -1 -29 2886.73 57.99 10 -3 -1 -29 3139.03 106.38 8 -3 -1 -29 2780.13 102.69 7 -3 -1 -29 3211.39 95.31 18 -3 1 -29 3399.14 112.74 15 -3 1 -30 659.92 44.85 8 3 -1 30 613.13 36.18 13 -3 -1 -30 621.41 40.07 15 -3 1 -30 580.43 44.53 15 -3 -1 -30 651.52 44.32 8 -3 1 -31 1001.26 49.89 15 -3 -1 -31 1001.33 44.42 8 -3 1 -31 1086.12 47.37 8 -3 -3 30 61.12 11.93 5 3 -3 -30 42.68 9.95 11 3 -3 -29 697.89 25.33 10 3 3 -29 662.28 37.27 12 3 3 -29 600.92 31.99 9 3 3 -28 366.82 23.57 17 3 -3 -28 416.94 32.76 11 3 -3 -28 563.34 27.05 10 3 3 -28 555.58 42.20 12 -3 -3 28 450.30 27.93 13 3 3 -27 24.05 16.96 12 3 3 -27 17.69 10.03 17 3 -3 -27 -2.80 15.17 11 -3 -3 27 6.59 8.66 13 3 -3 -27 29.68 12.39 10 -3 -3 26 2115.04 74.82 13 3 3 -26 2292.87 78.78 17 3 -3 -26 2644.84 93.44 11 3 3 -26 2651.95 110.30 12 3 -3 -26 2550.92 65.85 10 -3 -3 25 1522.47 67.13 13 3 3 -25 1840.00 99.28 12 3 -3 -25 1921.46 85.09 11 3 -3 -25 1749.25 113.31 6 3 -3 -25 1900.46 60.19 10 3 -3 -25 1654.26 91.28 18 3 -3 -24 66.43 38.52 6 -3 -3 24 55.08 16.79 13 3 -3 -24 19.94 18.21 18 3 -3 -24 33.93 15.80 10 3 3 -24 83.06 28.47 12 3 3 -24 11.36 14.75 10 3 -3 -24 58.43 22.61 11 -3 -3 23 1489.19 71.73 13 3 3 -23 2082.30 115.26 12 3 3 -23 1612.47 77.59 11 3 -3 -23 1847.05 92.81 11 3 3 -23 1589.74 60.53 10 3 -3 -23 2015.10 132.02 6 3 -3 -23 1925.85 66.97 10 3 -3 -23 1659.29 103.26 18 -3 -3 22 330.19 35.56 13 3 -3 -22 353.73 35.72 19 3 3 -22 391.14 53.89 12 3 -3 -22 320.64 49.67 18 3 -3 -22 390.93 43.59 11 3 3 -22 317.39 28.92 10 3 -3 -22 405.97 64.08 6 3 -3 -22 358.41 31.95 10 3 3 -22 323.66 38.39 11 3 -3 -21 351.46 37.53 19 3 -3 -21 439.94 43.39 14 3 3 -21 484.55 48.35 11 3 -3 -21 383.65 53.13 18 3 3 -21 486.22 61.06 12 3 3 -21 339.93 29.87 10 3 -3 -21 385.94 34.54 10 3 -3 -21 363.37 43.72 11 -3 -3 21 326.97 36.40 13 3 -3 -21 409.59 64.37 6 3 3 -20 775.90 74.65 12 -3 -3 20 452.55 42.62 13 3 3 -20 802.59 59.97 11 3 -3 -20 586.87 65.52 18 3 -3 -20 588.14 55.61 11 3 -3 -20 706.78 51.84 14 3 3 -20 492.21 35.39 10 3 -3 -20 673.73 77.64 6 3 -3 -20 589.24 42.05 10 3 -3 -20 555.15 45.56 19 3 -3 -19 82.21 34.38 6 3 -3 -19 70.29 22.06 14 3 3 -19 138.84 40.47 12 3 -3 -19 92.50 20.72 10 3 3 -19 72.51 15.94 10 3 3 -19 125.20 30.38 11 3 -3 -19 84.39 24.33 11 3 -3 -19 51.50 19.73 19 3 -3 -19 80.07 29.06 18 -3 -3 19 66.29 19.84 13 3 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351.49 56.32 4 -3 -3 11 302.43 65.60 3 3 -3 -10 2962.40 153.90 4 -3 3 10 2429.11 161.58 2 -3 -3 10 2916.02 193.01 3 3 -3 -9 1975.23 123.00 4 -3 3 9 1542.33 122.81 2 -3 -3 9 1849.04 148.61 3 -3 3 8 499.20 68.65 2 3 -3 -8 672.62 71.41 4 -3 -3 8 592.89 83.00 3 -3 -3 7 7938.37 294.69 3 3 -3 -7 8674.62 244.66 4 3 -3 -6 8924.24 244.65 4 -3 -3 6 9176.66 304.30 3 -3 -3 5 254.98 53.03 3 3 -3 -5 250.64 44.36 4 3 -3 -4 74.38 26.79 1 3 -3 -4 94.39 29.04 4 3 3 -3 5495.77 233.84 2 3 -3 -3 4990.51 179.08 4 3 -3 -2 476.96 55.01 1 3 3 -2 588.84 78.05 2 3 -3 -2 524.06 59.59 4 3 -3 -1 6791.01 199.37 1 3 -3 -1 7430.58 219.75 4 3 3 0 148.73 47.73 2 3 -3 0 139.59 30.74 1 3 -3 112283.59 280.66 4 3 -3 111439.10 243.48 1 3 -3 2 5921.14 170.35 1 3 -3 2 6125.21 201.62 4 3 3 3 261.82 61.81 2 3 -3 3 266.15 36.06 1 3 -3 3 263.09 47.76 4 3 -3 4 6299.08 210.74 4 3 -3 4 6121.54 165.11 1 3 -3 5 4542.86 194.13 3 3 3 5 4571.42 248.09 2 3 -3 6 2264.24 145.59 3 3 3 6 2015.95 171.48 2 3 -3 7 1401.02 122.23 3 3 3 7 1253.72 137.38 2 3 -3 8 115.64 37.75 3 3 3 8 89.00 46.22 2 3 -3 9 3971.99 227.45 3 3 3 9 3442.27 239.64 2 3 -3 10 35.28 25.66 3 3 3 10 5.19 30.45 2 3 -3 11 412.13 81.88 3 3 3 11 378.80 89.73 2 3 3 12 4.54 22.46 2 3 -3 12 10.04 18.75 3 3 -3 13 634.64 112.46 3 3 3 13 619.00 113.89 2 -3 -3 -14 424.81 45.52 5 3 -3 14 469.06 42.45 13 3 -3 14 508.24 102.56 3 -3 -3 -14 437.65 48.12 6 -3 -3 -15 1567.01 86.78 5 -3 -3 -15 1577.69 70.03 14 -3 -3 -15 1447.99 82.24 7 -3 -3 -15 1750.98 69.72 19 -3 -3 -15 1504.91 89.98 6 -3 3 -15 1402.32 58.24 10 -3 -3 -15 1553.64 65.00 10 3 -3 15 1705.25 79.93 13 -3 -3 -16 1493.57 87.85 5 -3 -3 -16 1434.30 84.63 7 3 -3 16 1578.03 79.51 13 -3 -3 -16 1468.53 67.53 14 -3 3 -16 1344.52 58.14 10 -3 -3 -16 1418.91 63.01 10 -3 -3 -16 1405.26 90.43 6 -3 -3 -17 14.81 15.34 14 -3 3 -17 35.84 15.89 15 3 -3 17 26.47 16.37 13 -3 -3 -17 27.17 18.73 5 -3 3 -17 3.83 15.61 10 -3 -3 -17 36.75 15.91 10 -3 -3 -17 30.63 19.63 6 -3 -3 -17 50.18 20.86 7 -3 -3 -17 13.27 17.90 11 -3 -3 -18 46.00 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33.59 13 3 -5 -7 1918.10 75.81 14 3 -5 -7 2056.31 89.03 13 -3 -5 7 2001.40 93.50 5 -3 -5 6 1466.38 75.67 13 -3 -5 6 1338.04 77.04 5 3 -5 -6 1279.60 71.84 13 -3 -5 5 1517.59 77.09 13 3 -5 -5 1404.55 74.78 13 -3 -5 5 1531.57 80.64 5 -3 -5 4 7345.66 175.70 5 -3 -5 4 7640.94 172.09 13 -3 -5 3 305.07 37.93 5 3 -5 -3 238.98 33.35 13 -3 -5 3 305.14 38.55 13 -3 -5 2 4083.08 125.66 13 3 -5 -2 4187.65 127.55 13 -3 -5 1 312.88 41.22 14 3 -5 -1 266.09 35.56 13 -3 -5 1 281.92 34.25 13 -3 -5 0 814.95 60.02 14 -3 -5 0 754.61 55.85 13 -3 -5 0 601.82 51.89 5 3 -5 0 692.75 52.74 13 -3 -5 -1 6870.37 152.63 14 -3 -5 -1 6791.46 168.56 5 3 -5 1 6652.59 160.78 13 -3 -5 -1 6854.69 164.71 13 -3 -5 -2 2820.85 99.06 14 3 -5 2 2757.21 105.75 13 -3 -5 -2 2963.62 108.39 13 -3 -5 -2 3093.63 113.57 5 3 -5 3 27.31 15.17 13 -3 -5 -3 67.29 25.87 14 -3 -5 -3 22.12 15.43 5 -3 -5 -3 28.10 12.43 13 -3 -5 -4 1054.89 68.23 5 3 -5 4 1075.17 67.50 13 -3 -5 -4 1188.91 70.67 13 -3 -5 -4 1079.84 63.06 14 -3 -5 -5 8836.63 189.62 13 3 -5 5 8365.65 184.79 13 -3 -5 -5 8849.13 188.22 5 -3 -5 -5 8247.11 168.60 14 -3 -5 -6 19.64 19.73 14 3 -5 6 17.58 16.72 13 -3 -5 -6 16.47 13.99 5 -3 -5 -6 17.69 16.48 13 -3 -5 -7 17.65 12.77 5 -3 -5 -7 16.50 15.68 6 -3 -5 -7 37.08 19.40 14 3 -5 7 32.86 18.35 13 -3 -5 -7 22.92 15.62 13 -3 -5 -8 2252.82 98.29 5 -3 -5 -8 2254.56 90.26 14 -3 -5 -8 1996.81 98.15 6 -3 -5 -8 2156.89 72.62 10 3 -5 8 2239.97 98.04 13 -3 -5 -9 32.89 19.34 14 -3 -5 -9 47.10 15.78 10 -3 -5 -9 36.67 16.96 5 3 -5 9 45.29 19.26 13 -3 -5 -9 40.28 18.23 6 -3 -5 -10 10.66 13.50 10 -3 -5 -10 25.92 20.20 14 3 -5 10 18.52 15.27 13 -3 -5 -10 9.59 13.34 5 -3 -5 -10 18.76 20.34 6 -3 -5 -11 532.51 49.55 5 -3 -5 -11 519.38 47.31 14 -3 -5 -11 537.05 55.43 6 -3 -5 -11 507.30 38.44 10 3 -5 11 484.56 48.01 13 -3 -5 -12 63.62 23.61 14 3 -5 12 29.99 17.30 13 -3 -5 -12 68.22 17.90 10 -3 -5 -12 88.80 24.01 5 -3 -5 -12 55.29 22.65 6 3 -5 13 742.56 57.36 13 -3 -5 -13 831.01 55.86 14 -3 -5 -13 794.93 59.46 5 -3 -5 -13 707.85 45.73 10 -3 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129.72 47.41 3 6 -2 -12 78.33 32.70 1 6 -2 -11 5204.80 246.24 1 -6 -2 11 5201.80 284.49 3 6 -2 -10 931.83 102.62 1 -6 -2 10 878.59 116.56 3 6 -2 -9 1281.61 117.24 1 6 -2 -8 5446.63 205.79 4 6 -2 -8 5613.13 240.28 1 6 -2 -7 3012.97 149.24 4 6 -2 -7 3091.44 173.67 1 6 -2 -6 242.91 52.10 1 6 -2 -6 214.01 40.18 4 6 -2 -5 704.05 71.16 4 6 -2 -5 743.05 83.91 1 6 2 -5 622.69 62.11 1 6 2 -414571.47 312.55 1 6 -2 -414982.87 361.43 1 6 -2 -414815.37 313.49 4 6 -2 -312962.08 332.42 1 6 -2 -313254.08 294.88 4 6 2 -312588.49 299.27 1 6 -2 -231040.02 510.11 1 6 -2 -230013.03 435.12 4 6 2 -231213.12 483.00 1 6 2 -1 552.15 147.86 2 6 -2 -1 289.61 60.75 1 6 -2 -1 434.74 61.88 4 6 -2 011093.60 301.33 1 6 -2 011064.10 256.09 4 6 2 011144.30 304.67 1 6 2 1 1785.37 154.41 2 6 -2 1 1495.86 111.42 1 6 -2 1 1628.42 97.36 4 6 -2 2 91.03 30.05 1 6 2 2 55.35 30.05 2 6 -2 2 83.64 24.37 4 6 -2 3 5226.00 205.18 1 6 -2 3 4904.09 169.20 4 6 2 3 5557.74 281.50 2 6 -2 4 1893.26 123.92 1 6 -2 4 1858.29 104.17 4 6 2 4 2016.02 173.82 2 6 -2 5 1739.91 119.70 1 6 -2 5 1657.24 99.50 4 6 2 5 1900.23 170.00 2 6 -2 6 4269.59 186.57 1 6 -2 6 4216.74 158.26 4 6 2 6 4704.95 276.08 2 6 -2 7 145.17 37.51 1 6 -2 7 131.21 44.80 3 6 2 7 109.07 45.71 2 6 -2 8 1046.79 94.57 1 6 -2 8 969.23 120.15 3 6 2 8 1143.38 144.80 2 6 -2 9 151.73 36.97 1 6 -2 9 105.69 44.14 3 6 2 9 15.24 30.12 2 6 -2 10 3.28 16.69 3 6 2 10 12.98 30.00 2 6 -2 11 1197.27 152.31 3 6 2 11 1232.15 160.57 2 6 -2 12 4.28 9.04 9 -6 -2 -12 27.87 18.07 6 6 -2 12 20.58 40.65 3 6 2 12 5.32 30.11 2 -6 -2 -12 20.96 15.72 5 -6 -2 -12 23.81 15.56 7 -6 2 -13 1.53 18.31 15 -6 -2 -13 4.82 13.49 8 -6 2 -13 -1.77 13.15 8 -6 -2 -13 -4.49 13.29 5 6 -2 13 2.16 9.48 9 -6 -2 -13 2.92 14.05 7 -6 -2 -13 5.08 16.16 6 -6 -2 -14 6.69 15.02 6 -6 2 -14 35.80 22.79 15 -6 -2 -14 7.17 14.99 8 -6 2 -14 36.44 20.34 8 -6 -2 -14 1.46 14.52 5 -6 -2 -14 12.55 18.84 7 -6 2 -15 3174.20 130.57 15 -6 -2 -15 3431.04 133.50 5 -6 -2 -15 3240.29 127.21 8 -6 2 -15 3118.99 127.56 8 -6 -2 -15 2707.16 118.90 7 -6 -2 -15 2684.82 117.97 6 -6 -2 -16 278.38 39.24 8 -6 2 -16 292.73 40.40 8 -6 2 -16 330.81 44.80 15 -6 -2 -16 263.32 40.34 7 -6 -2 -16 206.42 35.27 6 -6 -2 -16 272.98 42.26 5 -6 2 -17 1764.62 99.42 15 -6 -2 -17 1845.34 102.15 5 -6 -2 -17 1688.06 92.65 8 -6 2 -17 1787.82 95.48 8 -6 -2 -17 1533.80 92.99 7 -6 -2 -17 1818.53 89.02 11 -6 2 -18 20.29 17.78 15 6 -2 18 10.45 11.40 13 -6 -2 -18 9.54 13.26 8 -6 2 -18 16.77 18.86 8 -6 -2 -18 16.07 18.61 7 -6 -2 -18 39.09 18.77 11 -6 -2 -18 11.62 17.47 6 -6 2 -19 294.09 42.48 15 -6 -2 -19 327.31 42.14 8 -6 2 -19 313.29 42.00 8 6 -2 19 236.70 33.27 13 -6 -2 -19 261.37 40.88 7 -6 -2 -19 299.46 38.02 11 -6 -2 -19 196.95 35.87 6 -6 2 -20 14.27 19.20 15 6 -2 20 28.40 16.45 13 -6 -2 -20 32.93 18.73 8 -6 2 -20 61.89 22.42 8 -6 -2 -20 27.74 22.07 7 -6 -2 -20 9.32 17.91 6 -6 2 -21 223.24 37.27 15 -6 -2 -21 185.90 32.03 8 -6 2 -21 200.10 34.81 8 6 -2 21 154.59 27.37 13 -6 -2 -21 145.67 33.93 7 -6 -2 -21 111.82 27.64 6 -6 -2 -22 810.08 61.58 8 -6 2 -22 880.02 65.41 8 6 -2 22 629.04 48.57 13 -6 -2 -22 894.31 69.31 7 -6 -2 -22 518.28 50.91 6 -6 2 -22 998.62 71.24 15 -6 -2 -23 284.65 36.19 8 -6 2 -23 355.28 41.41 8 6 -2 23 221.98 27.98 13 -6 -2 -23 162.40 29.68 6 -6 -2 -23 286.19 41.54 7 -6 2 -23 354.47 44.20 15 -6 -2 -24 396.71 40.01 8 -6 2 -24 421.81 42.25 8 6 -2 24 280.49 28.71 13 -6 -2 -24 399.10 45.76 7 -6 2 -24 457.04 46.17 15 -6 -2 -25 254.56 29.59 8 -6 2 -25 219.90 28.45 8 6 -2 25 145.11 20.02 13 -6 -2 -25 212.86 32.94 7 -6 2 -25 243.41 32.55 15 -6 -2 -26 248.67 26.02 8 -6 2 -26 270.78 28.85 8 -6 -2 -26 268.71 32.56 7 -6 2 -26 308.17 33.00 15 -6 -2 -27 1437.66 62.14 7 -6 2 -27 1565.81 62.66 15 -6 -2 -28 1187.97 48.23 7 6 4 -26 2275.39 52.86 9 -6 -4 26 2431.88 60.51 5 6 4 -26 2373.97 51.74 17 6 4 -25 15.44 9.15 9 6 4 -25 14.10 7.95 17 -6 -4 25 15.20 10.46 5 6 4 -24 187.62 21.17 9 -6 -4 24 211.58 24.82 5 6 4 -24 233.79 21.71 17 6 4 -23 -1.34 11.04 9 -6 -4 23 4.69 13.08 5 6 4 -23 -36.71 13.31 11 6 4 -23 5.05 10.80 17 6 4 -22 386.12 32.88 9 -6 -4 22 369.96 37.26 5 6 4 -22 261.55 29.51 11 6 -4 -22 297.42 25.56 19 6 4 -22 425.20 34.84 17 -6 -4 21 14.80 18.09 5 6 4 -21 6.32 12.10 11 6 -4 -21 13.58 12.66 19 6 4 -21 0.06 13.36 9 6 4 -20 1173.23 61.83 9 -6 -4 20 1217.52 71.03 5 6 4 -20 1311.93 66.59 11 6 4 -19 76.41 20.90 9 -6 -4 19 65.17 22.92 5 6 4 -19 63.91 21.09 11 6 -4 -19 50.64 15.53 19 6 4 -18 18.12 16.53 9 -6 -4 18 17.39 18.84 5 6 4 -18 4.79 17.19 11 6 -4 -18 4.17 13.89 19 6 4 -17 -5.71 17.47 9 -6 -4 17 10.86 18.69 5 6 4 -17 -1.57 16.18 11 6 -4 -17 6.59 15.29 19 6 4 -16 553.11 47.55 9 -6 -4 16 514.21 53.26 5 6 -4 -16 425.30 39.02 19 -6 -4 15 1610.43 92.01 5 6 -4 -15 1357.67 34.54 17 6 4 -15 1505.43 76.96 9 6 4 -15 1649.81 82.24 16 6 4 -14 7.55 14.52 9 6 4 -14 14.93 13.67 16 -6 -4 14 -0.07 18.94 5 6 4 -14 8.99 17.73 11 6 -4 -13 32.83 17.43 14 -6 -4 13 17.85 19.13 5 6 4 -13 -7.20 19.25 11 6 4 -13 1.29 11.36 16 6 4 -13 24.80 15.45 9 6 4 -12 27.59 17.21 9 6 -4 -12 10.27 16.08 14 -6 -4 12 14.14 16.71 5 6 4 -12 -7.84 20.13 11 6 4 -12 35.74 17.06 16 6 4 -11 1329.56 71.37 9 6 -4 -11 1344.81 63.36 14 -6 -4 11 1524.88 89.51 5 6 4 -11 1577.42 88.46 11 6 -4 -11 1210.55 37.35 17 6 4 -11 1502.84 82.78 16 6 4 -10 6731.49 157.23 9 -6 -4 10 7554.61 197.52 5 6 4 -10 8901.00 204.18 11 6 4 -10 8184.01 190.54 16 6 4 -9 161.36 24.99 9 -6 -4 9 199.29 35.05 5 6 4 -9 163.01 33.20 11 6 4 -9 198.61 32.75 16 6 4 -8 1153.93 63.28 9 -6 -4 8 1362.23 82.45 5 6 4 -8 1398.56 84.46 11 6 -4 -8 1237.09 36.11 17 6 4 -8 1321.83 77.98 16 6 4 -7 1594.13 72.69 9 -6 -4 7 1781.64 94.81 5 6 4 -7 2046.24 99.49 11 6 -4 -7 1468.22 39.30 17 6 4 -7 1796.96 89.94 16 6 4 -6 694.87 47.67 9 -6 -4 6 751.39 62.08 5 6 4 -6 748.11 64.33 11 6 4 -6 796.15 59.68 16 -6 -4 5 3015.25 119.14 5 6 4 -5 2751.21 109.53 16 -6 -4 4 1566.67 85.71 5 6 4 -4 1474.23 80.08 16 -6 -4 3 2419.93 107.64 5 6 4 -3 2385.09 100.54 16 -6 -4 2 6463.30 170.96 5 6 4 -2 6061.34 158.79 16 -6 -4 1 77.04 22.62 5 6 4 -1 113.70 24.77 16 -6 -4 0 4214.43 139.25 5 6 4 0 3610.30 120.53 16 -6 -4 -1 4172.44 140.13 5 6 4 1 3662.79 119.55 16 -6 -4 -2 197.38 31.76 5 6 4 2 179.63 27.60 16 -6 -4 -3 874.68 65.98 5 -6 -4 -4 8114.58 197.54 5 -6 -4 -5 969.18 58.88 14 -6 -4 -5 1101.49 73.31 5 -6 -4 -6 817.48 54.78 14 -6 -4 -6 824.79 65.53 5 -6 -4 -6 810.72 63.17 6 -6 -4 -7 15.57 18.62 14 -6 -4 -7 19.22 17.59 5 -6 -4 -7 14.48 19.97 6 -6 -4 -8 465.52 42.11 14 -6 -4 -8 536.52 53.64 5 -6 -4 -8 483.98 50.69 6 -6 -4 -9 188.19 34.24 5 -6 -4 -9 159.45 27.05 14 -6 -4 -9 194.29 34.39 6 -6 -4 -10 1384.94 84.13 5 -6 -4 -10 1362.56 67.97 14 -6 -4 -10 1344.91 74.55 7 -6 -4 -10 1442.84 85.98 6 -6 -4 -11 -7.27 15.55 14 -6 -4 -11 3.14 17.82 5 -6 -4 -11 -6.70 15.53 7 -6 -4 -11 -3.29 17.20 6 -6 -4 -12 249.56 38.45 5 -6 -4 -12 229.43 31.65 14 -6 -4 -12 225.72 31.63 7 -6 -4 -12 261.01 40.10 6 -6 -4 -13 143.82 25.63 14 -6 -4 -13 167.65 33.69 5 -6 -4 -13 118.38 24.81 7 -6 -4 -13 134.83 31.61 6 -6 -4 -14 1320.70 64.23 14 -6 -4 -14 1426.35 87.51 5 -6 -4 -14 1400.99 77.42 7 -6 -4 -14 1458.84 88.25 6 -6 -4 -15 207.24 27.96 14 -6 -4 -15 237.39 33.92 7 -6 -4 -15 229.78 37.57 5 -6 -4 -15 234.74 38.63 6 -6 -4 -16 564.54 55.26 5 -6 -4 -16 604.48 51.95 7 -6 -4 -16 695.48 63.35 6 -6 -4 -17 696.35 54.35 7 -6 -4 -17 619.46 56.85 11 -6 -4 -17 710.06 59.53 5 -6 -4 -17 814.49 67.03 6 -6 -4 -18 1442.81 74.22 7 -6 -4 -18 1340.11 75.57 11 6 -4 19 734.80 45.33 13 -6 -4 -19 867.10 56.73 7 -6 -4 -19 831.11 56.42 11 -6 -4 -20 1869.50 77.28 7 -6 -4 -20 1674.68 76.14 11 -6 -4 -21 2.90 10.47 7 -6 -4 -21 16.63 12.44 11 -6 -4 -21 -0.53 17.51 6 -6 -4 -22 309.04 28.81 7 -6 -4 -22 284.78 28.21 11 -6 -4 -22 355.74 37.32 6 -6 -4 -23 160.12 18.23 7 -6 -4 -23 139.69 16.69 11 -6 -4 -23 185.33 25.60 6 -6 -4 -24 186.46 21.19 6 -6 -6 18 8.66 5.46 5 6 -6 -18 10.65 6.22 19 -6 -6 17 428.94 25.98 5 6 -6 -17 495.63 26.05 19 -6 -6 16 1202.81 46.48 5 6 -6 -16 1387.03 46.02 19 -6 -6 15 126.56 17.41 5 6 -6 -15 137.77 17.81 19 -6 -6 14 52.72 13.63 5 6 -6 -14 43.01 13.33 19 -6 -6 13 467.36 34.10 5 6 -6 -13 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210.33 21.45 17 13 1 -10 99.57 19.13 9 13 1 -9 463.71 47.44 12 -13 1 9 440.70 38.29 7 13 -1 -9 597.42 31.13 17 13 1 -9 529.11 38.55 9 13 1 -8 88.24 19.21 9 13 -1 -8 34.81 55.46 12 13 1 -8 174.74 40.87 12 -13 1 8 100.67 23.00 7 13 -1 -8 115.20 15.50 9 13 -1 -7 58.81 13.13 9 13 1 -7 61.58 16.77 9 13 1 -7 197.75 44.49 12 13 -1 -7 167.63 65.55 12 -13 1 7 65.87 19.64 7 13 -1 -6 355.00 73.58 12 13 1 -6 707.61 65.83 12 -13 1 6 139.67 25.59 7 -13 -1 6 975.77 75.32 7 13 -1 -6 925.04 28.48 17 13 -1 -6 175.53 20.04 9 13 1 -6 176.25 25.20 9 13 -1 -5 1410.71 107.78 12 13 1 -5 2227.52 96.24 12 -13 1 5 1137.30 63.22 7 -13 -1 5 2273.85 99.50 7 13 -1 -5 1443.76 55.40 9 13 1 -5 1436.48 63.00 9 -13 1 4 298.88 40.68 7 13 -1 -4 305.36 27.26 9 13 1 -4 338.01 32.89 9 13 -1 -3 49.72 13.18 9 13 1 -3 69.39 18.15 9 13 1 -3 68.91 26.62 12 13 -1 -2 51.33 15.44 9 13 1 -2 47.76 18.21 9 -13 -1 1 1417.62 78.10 7 13 1 -1 1332.09 59.21 9 -13 -1 0 590.81 51.78 7 13 -1 0 565.55 37.79 9 13 1 0 636.08 41.97 9 -13 -1 -1 648.58 53.86 7 13 -1 1 698.78 41.42 9 13 1 1 750.19 44.73 9 13 1 2 868.79 58.75 12 -13 -1 -2 711.03 57.03 7 13 -1 2 807.08 43.72 9 13 1 2 799.48 47.14 9 -13 -1 -3 3948.71 112.47 15 -13 1 -3 4063.70 131.07 15 13 1 3 3929.32 121.11 12 13 -1 3 4080.21 142.54 12 -13 -1 -3 4131.30 131.93 7 13 -1 3 3706.39 90.22 9 13 1 3 3997.57 97.77 9 -13 -1 -4 2097.94 83.21 15 -13 1 -4 2438.33 102.36 15 13 1 4 2090.63 87.61 12 13 -1 4 2062.37 103.58 12 -13 -1 -4 2154.20 95.92 7 13 -1 4 2045.99 67.52 9 13 1 4 2098.26 70.42 9 -13 -1 -5 3410.98 105.83 15 -13 1 -5 3538.09 121.31 15 13 1 5 3555.78 111.30 12 13 -1 5 3735.12 132.37 12 -13 -1 -5 3950.43 126.45 7 13 -1 5 3570.88 88.31 9 13 1 5 3709.83 90.41 9 13 -1 6 16.93 12.00 9 13 1 6 20.18 13.48 9 -13 -1 -6 13.89 15.54 15 -13 1 -6 32.47 22.53 15 13 -1 6 -11.39 20.82 12 -13 -1 -6 14.66 19.36 7 -13 -1 -7 772.28 51.43 15 -13 1 -7 815.80 60.53 15 -13 -1 -7 839.56 56.86 7 13 -1 7 802.01 42.68 9 13 1 7 808.69 40.75 9 -13 -1 -8 103.17 20.28 6 13 -1 8 81.30 16.63 9 13 1 8 87.00 15.74 9 -13 -1 -8 62.74 17.99 15 -13 1 -8 70.54 24.08 15 -13 -1 -8 97.21 24.36 8 -13 1 -8 120.81 28.03 8 -13 -1 -8 85.44 21.92 7 -13 -1 -9 3988.99 110.41 15 -13 1 -9 4176.17 129.06 15 -13 -1 -9 4382.02 122.20 8 -13 1 -9 4304.92 129.02 8 -13 -1 -9 4378.12 117.33 7 -13 -1 -9 4055.66 101.16 6 13 -1 9 3967.78 92.57 9 13 1 9 3999.13 84.54 9 13 -1 10 49.30 13.76 9 13 1 10 42.54 12.07 9 -13 -1 -10 67.20 17.80 15 -13 1 -10 71.71 23.48 15 -13 -1 -10 65.20 19.87 8 -13 1 -10 58.30 20.63 8 -13 -1 -10 47.01 16.80 7 13 -1 11 84.59 15.21 9 -13 -1 -11 90.10 17.65 15 -13 1 -11 137.27 25.96 15 -13 -1 -11 111.38 20.64 8 -13 1 -11 125.74 24.56 8 -13 -1 -11 94.06 18.63 7 13 1 11 89.53 13.31 9 -13 -1 -12 245.03 24.24 15 -13 1 -12 320.20 32.98 15 -13 -1 -12 306.00 29.80 8 -13 1 -12 263.23 29.99 8 -13 -1 -12 290.23 27.62 7 13 1 12 256.78 19.58 9 -13 -1 -13 8.41 7.07 15 -13 1 -13 20.82 13.06 15 -13 -1 -13 10.51 8.95 8 -13 1 -13 -2.83 11.58 8 -13 -1 -13 20.12 10.85 7 -13 1 -14 3.33 9.23 15 -13 -1 -14 -3.01 8.18 8 -13 1 -14 -9.19 9.95 8 -13 -1 -14 5.28 6.84 7 -13 1 -15 79.04 14.16 15 -13 1 -15 77.45 13.02 8 13 3 -15 299.30 16.10 9 13 3 -14 765.73 28.85 9 13 3 -13 22.26 7.46 9 -13 -3 13 28.46 9.17 7 -13 -3 12 279.43 22.66 7 13 3 -12 316.42 21.24 9 13 3 -11 9.59 7.28 9 -13 -3 11 47.30 13.66 7 -13 -3 10 340.43 26.92 7 13 3 -10 347.99 23.53 9 -13 -3 9 427.38 31.40 7 13 3 -9 465.11 27.45 9 -13 -3 8 165.08 22.29 7 13 3 -8 167.38 17.81 9 -13 -3 7 293.58 27.33 7 13 3 -7 331.07 24.56 9 -13 -3 6 1175.28 54.01 7 13 3 -6 1370.25 47.85 9 13 3 -5 26.82 10.38 9 -13 -3 5 24.68 16.65 7 13 3 -4 29.97 10.43 9 13 -3 -4 8.08 13.61 12 -13 -3 4 -7.11 14.52 7 -13 3 3 13.86 12.25 15 13 3 -3 30.66 10.81 9 13 -3 -3 13.46 15.12 12 -13 -3 3 10.82 12.53 7 13 -3 -2 253.89 30.60 12 -13 -3 2 314.53 31.02 7 13 3 -2 296.78 22.76 9 -13 3 1 49.04 25.96 15 13 3 -1 59.96 12.01 9 13 -3 -1 72.37 28.18 12 -13 -3 1 2.61 20.16 7 13 -3 0 2531.36 89.61 12 -13 -3 0 2695.32 86.82 7 13 3 0 2773.78 63.26 9 -13 3 -1 1225.99 56.92 15 -13 -3 -1 1373.79 62.16 7 13 3 1 1384.17 43.65 9 13 3 2 20.13 8.07 9 -13 -3 -2 40.55 17.78 7 -13 3 -3 1348.53 58.23 15 -13 -3 -3 1485.11 62.23 7 13 3 3 1445.83 40.42 9 -13 3 -4 1047.30 50.85 15 -13 -3 -4 1165.56 54.61 7 -13 -3 -4 1167.74 56.34 6 13 3 4 1042.92 32.38 9 -13 -3 -5 55.13 15.38 6 -13 3 -5 58.34 14.28 15 -13 -3 -5 47.92 14.52 7 -13 3 -6 91.66 15.92 15 -13 -3 -6 123.52 19.00 7 -13 -3 -6 131.08 19.81 6 -13 -3 -7 74.79 15.62 6 -13 -3 -7 78.66 14.81 7 -13 -3 -8 333.92 26.54 7 -13 -3 -8 356.69 27.77 6 -13 -3 -9 648.88 34.60 7 -13 -3 -9 670.34 35.33 6 -13 -3 -10 254.67 20.77 7 -13 -3 -10 253.07 20.50 6 -13 -3 -11 1172.10 39.83 7 14 0 -16 3447.65 72.28 12 14 0 -15 175.14 29.50 12 14 0 -14 1202.51 55.80 12 -14 0 14 1196.83 45.80 7 14 0 -13 164.74 36.29 12 -14 0 13 201.92 24.68 7 14 0 -12 1788.06 73.37 12 -14 0 12 1776.43 62.32 7 14 0 -12 1583.63 39.02 9 14 0 -11 146.68 43.13 12 -14 0 11 179.63 27.64 7 14 0 -10 195.76 43.91 12 -14 0 10 199.29 27.65 7 14 0 -9 133.51 43.89 12 -14 0 9 139.83 25.86 7 14 0 -8 1480.56 79.06 12 -14 0 8 1488.49 64.61 7 14 0 -8 1573.43 49.96 9 14 0 -7 5.59 9.32 9 -14 0 7 65.44 27.15 7 -14 0 6 585.30 43.52 7 14 0 -6 648.76 34.28 9 14 0 -5 11.75 10.11 9 -14 0 5 -15.49 18.11 7 -14 0 4 418.76 37.95 7 14 0 -4 505.46 31.58 9 14 0 -3 36.15 12.96 9 -14 0 3 -35.98 15.79 7 -14 0 2 788.88 51.72 7 14 0 -2 924.79 43.17 9 14 0 -1 33.16 13.43 9 -14 0 1 -38.97 18.73 7 -14 0 0 699.71 47.56 7 14 0 0 744.74 38.46 9 14 0 1 20.18 12.94 9 14 0 1 30.61 21.07 12 -14 0 -1 35.53 20.08 7 14 0 2 1202.17 65.33 12 -14 0 -2 1114.10 57.57 7 14 0 2 1098.91 45.53 9 14 0 3 -6.50 9.68 9 14 0 3 -20.31 19.65 12 -14 0 -3 -7.33 11.52 7 -14 0 -4 269.75 31.44 15 14 0 4 239.88 30.17 12 -14 0 -4 215.12 25.47 7 14 0 4 224.27 21.00 9 14 0 5 -1.26 8.21 9 -14 0 -5 16.09 15.54 15 -14 0 -5 -6.98 8.84 7 14 0 6 2.06 7.94 9 -14 0 -6 1.47 12.84 15 -14 0 -6 7.03 8.39 7 14 0 7 6.09 7.80 9 -14 0 -7 5.41 13.21 15 -14 0 -7 12.74 14.47 8 -14 0 -7 2.88 7.42 7 -14 0 -8 203.49 25.76 15 -14 0 -8 214.91 27.44 8 14 0 8 159.90 17.46 9 14 0 9 5.74 7.55 9 -14 0 -9 13.98 12.72 15 -14 0 -9 4.44 11.97 8 -14 0 -10 1968.83 65.23 15 -14 0 -10 2034.80 69.22 8 -14 0 -11 8.17 7.98 15 -14 0 -11 6.72 8.61 8 14 2 -13 1.92 4.04 9 -14 -2 13 35.27 10.12 7 -14 -2 12 141.30 18.05 7 14 2 -12 87.97 10.50 9 -14 -2 11 1284.60 48.67 7 14 2 -11 1545.87 41.84 9 -14 -2 10 944.73 43.34 7 14 2 -10 1073.48 36.91 9 -14 -2 9 1108.76 49.28 7 14 2 -9 1288.87 41.79 9 -14 -2 8 1552.02 59.63 7 14 2 -8 1873.56 51.37 9 -14 -2 7 94.77 25.15 7 14 2 -7 98.12 14.83 9 -14 -2 6 297.13 29.33 7 14 2 -6 369.33 24.59 9 -14 -2 5 380.01 32.61 7 14 2 -5 437.32 26.91 9 -14 -2 4 124.21 23.76 7 14 2 -4 126.65 15.82 9 14 2 -3 3.68 9.20 9 -14 -2 3 -12.52 14.92 7 14 -2 -2 105.56 24.30 12 -14 -2 2 41.12 15.54 7 14 2 -2 75.86 14.16 9 -14 2 1 988.85 51.41 15 14 -2 -1 902.81 56.87 12 -14 -2 1 935.22 51.73 7 14 2 -1 1001.32 39.19 9 14 2 0 33.89 12.67 9 14 -2 0 14.27 25.35 12 -14 -2 0 45.62 21.01 7 -14 2 -1 1323.11 60.36 15 14 -2 1 1343.47 66.04 12 -14 -2 -1 1467.05 62.95 7 14 2 1 1429.39 44.79 9 -14 2 -2 840.57 48.96 15 14 -2 2 830.16 51.97 12 -14 -2 -2 942.36 50.16 7 14 2 2 914.64 34.91 9 14 -2 3 32.12 8.60 9 -14 2 -3 -0.42 13.02 15 14 2 3 25.89 8.26 9 -14 -2 -3 17.29 12.14 8 -14 2 -3 36.26 14.60 8 -14 -2 -3 29.73 13.97 7 -14 2 -4 2083.51 74.29 15 -14 2 -4 1889.63 67.20 8 -14 -2 -4 2013.62 67.38 6 14 2 4 2026.56 47.73 9 -14 2 -5 134.79 20.87 15 -14 -2 -5 100.44 13.97 8 -14 2 -5 133.91 18.86 8 -14 -2 -5 168.97 22.01 7 -14 -2 -5 164.09 19.64 6 14 2 5 156.27 13.52 9 -14 2 -6 1189.87 53.55 15 -14 2 -6 997.48 44.75 8 -14 -2 -6 1275.66 51.79 7 -14 -2 -6 1079.53 44.75 6 14 2 6 1040.55 31.36 9 14 2 7 50.26 7.01 9 -14 2 -7 65.71 14.91 15 -14 -2 -7 49.79 12.17 7 -14 -2 -7 68.02 11.73 6 -14 2 -8 465.15 29.92 15 -14 -2 -8 488.45 29.92 7 -14 -2 -9 1373.89 45.43 7 -15 1 9 675.94 30.73 15 -15 -1 8 557.02 29.48 7 15 1 -8 607.47 22.64 9 -15 -1 7 512.24 29.52 7 15 1 -7 586.72 23.47 9 -15 -1 6 774.20 31.20 15 15 -1 -6 720.88 28.86 12 -15 -1 6 679.72 35.53 7 15 1 -6 806.21 28.33 9 -15 1 5 1605.47 52.76 15 15 -1 -5 1586.39 60.02 12 15 1 -5 1570.16 40.53 9 -15 -1 4 235.89 23.75 15 15 -1 -4 185.52 29.28 12 -15 -1 4 96.87 20.40 7 15 1 -4 129.00 14.03 9 -15 1 3 2335.97 68.10 15 15 -1 -3 2695.03 79.13 12 -15 -1 3 2447.81 67.70 7 15 1 -3 2627.04 53.42 9 -15 -1 2 125.13 16.90 15 -15 1 2 271.48 31.29 15 15 -1 -2 98.36 30.14 12 -15 -1 2 314.44 30.85 7 15 1 -2 226.68 17.34 9 -15 1 1 569.16 36.00 15 15 -1 -1 527.98 35.95 12 -15 -1 1 572.61 33.50 7 15 1 -1 614.55 26.08 9 -15 -1 0 486.77 33.62 15 -15 1 0 563.95 36.70 15 15 -1 0 524.16 36.58 12 -15 -1 0 448.04 29.79 7 15 -1 0 441.48 20.57 9 15 1 0 540.79 24.42 9 -15 1 -1 2240.39 69.59 15 -15 -1 -1 2134.58 59.95 7 15 1 1 2259.65 48.14 9 -15 1 -2 54.05 14.51 15 -15 -1 -2 83.75 15.71 8 -15 1 -2 72.12 16.98 8 -15 -1 -2 53.90 11.54 7 15 -1 2 57.31 9.61 9 15 1 2 67.17 9.85 9 -15 1 -3 2327.13 68.03 15 15 1 3 2361.71 47.06 9 -15 1 -4 703.26 36.64 15 -15 1 -4 608.43 33.34 8 15 1 4 674.95 24.72 9 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 36631 _shelx_res_file ; TITL structure_I shelx.res created by SHELXL-2018/3 at 11:31:47 on 21-Jul-2020 CELL 1.54184 12.3039 6.4431 25.9547 90.000 94.145 90.000 ZERR 8.00 0.0004 0.0002 0.0007 0.000 0.003 0.000 LATT 7 SYMM -X,+Y,1/2-Z SFAC C H N S UNIT 64 56 32 24 MERG 2 OMIT 0.00 137.00 FMAP 2 PLAN 2 ACTA BOND $H CONF LIST 6 L.S. 10 TEMP -173.00 WGHT 0.074600 2.368300 FVAR 0.77663 S6 4 0.272457 0.292639 0.580892 11.00000 0.01661 0.01418 = 0.01914 -0.00112 0.00014 0.00515 S2 4 0.404548 -0.274335 0.451652 11.00000 0.01349 0.01551 = 0.01753 -0.00229 0.00126 0.00176 S4 4 0.500476 -0.355512 0.652115 11.00000 0.01184 0.01770 = 0.01964 0.00209 -0.00040 0.00390 N1 3 0.347466 -0.004701 0.522336 11.00000 0.00988 0.01411 = 0.01709 0.00133 -0.00016 0.00158 N5 3 0.390645 -0.034790 0.610463 11.00000 0.00885 0.01390 = 0.01833 -0.00066 0.00018 0.00149 N3 3 0.449390 -0.281877 0.553503 11.00000 0.01131 0.01191 = 0.02166 -0.00073 0.00180 0.00378 N11 3 0.373297 0.886766 0.209628 11.00000 0.01051 0.01084 = 0.01974 -0.00140 -0.00026 -0.00163 C4 1 0.444825 -0.217639 0.603703 11.00000 0.00721 0.01345 = 0.02047 0.00088 0.00163 -0.00137 C13 1 0.398481 0.857350 0.301597 11.00000 0.01502 0.01326 = 0.01889 0.00038 0.00065 -0.00270 C14 1 0.286997 0.860557 0.305139 11.00000 0.01644 0.01247 = 0.01991 -0.00077 0.00595 -0.00202 C12 1 0.440292 0.873023 0.253142 11.00000 0.00997 0.00973 = 0.01996 0.00001 -0.00009 0.00032 C6 1 0.340124 0.075725 0.570756 11.00000 0.00851 0.01495 = 0.01993 0.00050 0.00135 -0.00335 C2 1 0.400569 -0.183773 0.511614 11.00000 0.00511 0.01324 = 0.02179 -0.00059 0.00361 -0.00381 C16 1 0.265567 0.882193 0.213722 11.00000 0.01224 0.01116 = 0.02218 -0.00111 -0.00052 0.00019 C15 1 0.218509 0.871005 0.260150 11.00000 0.01050 0.01138 = 0.02717 -0.00060 0.00235 -0.00073 H1 2 0.313024 0.061048 0.498590 11.00000 -1.20000 H5 2 0.390787 0.005438 0.644536 11.00000 -1.20000 H3 2 0.478120 -0.389158 0.550035 11.00000 -1.20000 H13 2 0.453232 0.848082 0.332459 11.00000 -1.20000 H14 2 0.259228 0.847934 0.336761 11.00000 -1.20000 H16 2 0.219859 0.884005 0.181132 11.00000 -1.20000 H15 2 0.146343 0.860262 0.262082 11.00000 -1.20000 HKLF 4 REM structure_I REM wR2 = 0.1195, GooF = S = 1.132, Restrained GooF = 1.132 for all data REM R1 = 0.0438 for 1717 Fo > 4sig(Fo) and 0.0484 for all 1896 data REM 157 parameters refined using 0 restraints END WGHT 0.0746 2.3683 REM Highest difference peak 0.504, deepest hole -0.401, 1-sigma level 0.100 Q1 1 0.3948 -0.2462 0.4854 11.00000 0.05 0.50 Q2 1 0.5056 -0.5105 0.6493 11.00000 0.05 0.44 ; _shelx_res_checksum 75445 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S S6 0.27246(5) 0.29264(9) 0.58089(2) 0.0167(2) Uani d 1 . . S S2 0.40455(5) -0.27434(10) 0.45165(2) 0.0155(2) Uani d 1 . . S S4 0.50048(5) -0.35551(10) 0.65211(2) 0.0165(2) Uani d 1 . . N N1 0.34747(16) -0.0047(3) 0.52234(8) 0.0138(4) Uani d 1 . . N N5 0.39065(16) -0.0348(3) 0.61046(8) 0.0137(4) Uani d 1 . . N N3 0.44939(17) -0.2819(3) 0.55350(9) 0.0149(4) Uani d 1 . . N N11 0.37330(17) 0.8868(3) 0.20963(8) 0.0138(4) Uani d 1 . . C C4 0.4448(2) -0.2176(4) 0.60370(10) 0.0137(5) Uani d 1 . . C C13 0.3985(2) 0.8573(4) 0.30160(10) 0.0158(5) Uani d 1 . . C C14 0.2870(2) 0.8606(4) 0.30514(10) 0.0160(5) Uani d 1 . . C C12 0.44029(19) 0.8730(4) 0.25314(10) 0.0133(5) Uani d 1 . . C C6 0.34012(19) 0.0757(4) 0.57076(9) 0.0144(5) Uani d 1 . . C C2 0.40057(19) -0.1838(4) 0.51161(10) 0.0132(5) Uani d 1 . . C C16 0.2656(2) 0.8822(4) 0.21372(10) 0.0153(5) Uani d 1 . . C C15 0.2185(2) 0.8710(4) 0.26015(10) 0.0163(5) Uani d 1 . . H H1 0.313(3) 0.061(5) 0.4986(13) 0.020 Uiso d 1 . . H H5 0.391(3) 0.005(5) 0.6445(13) 0.020 Uiso d 1 . . H H3 0.478(3) -0.389(6) 0.5500(13) 0.020 Uiso d 1 . . H H13 0.453(3) 0.848(5) 0.3325(13) 0.020 Uiso d 1 . . H H14 0.259(3) 0.848(5) 0.3368(14) 0.020 Uiso d 1 . . H H16 0.220(3) 0.884(5) 0.1811(13) 0.020 Uiso d 1 . . H H15 0.146(3) 0.860(5) 0.2621(13) 0.020 Uiso d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S6 0.0166(4) 0.0142(3) 0.0191(3) 0.0052(2) 0.0001(2) -0.0011(2) S2 0.0135(3) 0.0155(3) 0.0175(3) 0.0018(2) 0.0013(2) -0.0023(2) S4 0.0118(3) 0.0177(4) 0.0196(3) 0.0039(2) -0.0004(2) 0.0021(2) N1 0.0099(10) 0.0141(10) 0.0171(10) 0.0016(9) -0.0002(7) 0.0013(8) N5 0.0089(9) 0.0139(10) 0.0183(10) 0.0015(8) 0.0002(7) -0.0007(8) N3 0.0113(10) 0.0119(10) 0.0217(11) 0.0038(8) 0.0018(8) -0.0007(8) N11 0.0105(10) 0.0108(10) 0.0197(10) -0.0016(8) -0.0003(8) -0.0014(7) C4 0.0072(11) 0.0135(12) 0.0205(12) -0.0014(9) 0.0016(9) 0.0009(9) C13 0.0150(13) 0.0133(12) 0.0189(12) -0.0027(10) 0.0007(9) 0.0004(9) C14 0.0164(13) 0.0125(12) 0.0199(12) -0.0020(10) 0.0059(10) -0.0008(9) C12 0.0100(13) 0.0097(11) 0.0200(12) 0.0003(9) -0.0001(9) 0.0000(9) C6 0.0085(11) 0.0149(12) 0.0199(12) -0.0034(9) 0.0014(9) 0.0005(9) C2 0.0051(10) 0.0132(12) 0.0218(12) -0.0038(9) 0.0036(9) -0.0006(9) C16 0.0122(11) 0.0112(11) 0.0222(12) 0.0002(9) -0.0005(9) -0.0011(9) C15 0.0105(12) 0.0114(12) 0.0272(13) -0.0007(9) 0.0023(9) -0.0006(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 N1 C6 . . 124.9(2) ? C2 N1 H1 . . 120(2) ? C6 N1 H1 . . 115(2) ? C6 N5 C4 . . 123.4(2) ? C6 N5 H5 . . 123(2) ? C4 N5 H5 . . 113(2) ? C2 N3 C4 . . 125.0(2) ? C2 N3 H3 . . 120(3) ? C4 N3 H3 . . 115(2) ? C16 N11 C12 . . 118.7(2) ? N5 C4 N3 . . 115.7(2) ? N5 C4 S4 . . 123.02(19) ? N3 C4 S4 . . 121.2(2) ? C14 C13 C12 . . 119.4(2) ? C14 C13 H13 . . 123.8(19) ? C12 C13 H13 . . 116.8(19) ? C13 C14 C15 . . 119.3(2) ? C13 C14 H14 . . 120(2) ? C15 C14 H14 . . 121(2) ? N11 C12 C13 . . 121.0(2) ? N11 C12 C12 . 2_655 117.1(3) ? C13 C12 C12 . 2_655 121.9(3) ? N5 C6 N1 . . 116.1(2) ? N5 C6 S6 . . 121.78(19) ? N1 C6 S6 . . 122.16(19) ? N3 C2 N1 . . 114.9(2) ? N3 C2 S2 . . 122.9(2) ? N1 C2 S2 . . 122.24(19) ? N11 C16 C15 . . 123.6(2) ? N11 C16 H16 . . 116(2) ? C15 C16 H16 . . 120(2) ? C16 C15 C14 . . 118.0(2) ? C16 C15 H15 . . 122(2) ? C14 C15 H15 . . 119(2) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S6 C6 . 1.658(3) ? S2 C2 . 1.666(3) ? S4 C4 . 1.647(2) ? N1 C2 . 1.364(3) ? N1 C6 . 1.368(3) ? N1 H1 . 0.84(4) ? N5 C6 . 1.365(3) ? N5 C4 . 1.371(3) ? N5 H5 . 0.92(3) ? N3 C2 . 1.359(3) ? N3 C4 . 1.372(3) ? N3 H3 . 0.78(4) ? N11 C16 . 1.338(3) ? N11 C12 . 1.352(3) ? C13 C14 . 1.382(4) ? C13 C12 . 1.396(4) ? C13 H13 . 1.01(3) ? C14 C15 . 1.391(4) ? C14 H14 . 0.92(4) ? C12 C12 2_655 1.490(5) ? C16 C15 . 1.376(4) ? C16 H16 . 0.98(3) ? C15 H15 . 0.90(4) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C6 N5 C4 N3 . . . . 2.4(4) ? C6 N5 C4 S4 . . . . -176.98(19) ? C2 N3 C4 N5 . . . . -3.3(4) ? C2 N3 C4 S4 . . . . 176.1(2) ? C12 C13 C14 C15 . . . . 2.5(4) ? C16 N11 C12 C13 . . . . -0.9(4) ? C16 N11 C12 C12 . . . 2_655 178.42(15) ? C14 C13 C12 N11 . . . . -1.4(4) ? C14 C13 C12 C12 . . . 2_655 179.26(17) ? C4 N5 C6 N1 . . . . -1.0(4) ? C4 N5 C6 S6 . . . . 178.18(18) ? C2 N1 C6 N5 . . . . 0.1(4) ? C2 N1 C6 S6 . . . . -179.03(18) ? C4 N3 C2 N1 . . . . 2.5(4) ? C4 N3 C2 S2 . . . . -177.37(19) ? C6 N1 C2 N3 . . . . -0.8(4) ? C6 N1 C2 S2 . . . . 179.05(19) ? C12 N11 C16 C15 . . . . 2.2(4) ? N11 C16 C15 C14 . . . . -1.1(4) ? C13 C14 C15 C16 . . . . -1.4(4) ? _cod_database_fobs_code 2022300