#------------------------------------------------------------------------------ #$Date: 2025-02-07 03:14:43 +0200 (Fri, 07 Feb 2025) $ #$Revision: 297626 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573861.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_1573861 loop_ _publ_author_name 'Meher, Niranjan' 'Khatun, Mst Nasima' 'Parui, Retwik' 'Iyer, Parameswar K.' _publ_section_title ; Non-Conjugated Alkyl Chains Engineering to Tune Condensed State Photophysical and Supramolecular Assembly Properties ; _journal_name_full Nanoscale _journal_paper_doi 10.1039/D5NR00163C _journal_year 2025 _chemical_formula_sum 'C18 H19 N O2' _chemical_formula_weight 281.34 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2024-07-30 deposited with the CCDC. 2025-02-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 103.2440(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.2305(4) _cell_length_b 16.3481(9) _cell_length_c 11.3549(6) _cell_measurement_reflns_used 9822 _cell_measurement_temperature 297(2) _cell_measurement_theta_max 26.35 _cell_measurement_theta_min 2.78 _cell_volume 1487.20(13) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 297(2) _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0464 _diffrn_reflns_av_unetI/netI 0.0180 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 39731 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 24.992 _diffrn_reflns_theta_max 24.992 _diffrn_reflns_theta_min 2.777 _exptl_absorpt_coefficient_mu 0.082 _exptl_absorpt_correction_type none _exptl_crystal_colour COLORLESS _exptl_crystal_density_diffrn 1.257 _exptl_crystal_description NEEDLE _exptl_crystal_F_000 600 _refine_diff_density_max 0.574 _refine_diff_density_min -0.220 _refine_diff_density_rms 0.034 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 191 _refine_ls_number_reflns 2597 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.064 _refine_ls_R_factor_all 0.0638 _refine_ls_R_factor_gt 0.0542 _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^)+(0.0719P)^2^+0.5978P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1431 _refine_ls_wR_factor_ref 0.1575 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2199 _reflns_number_total 2597 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nr00163c2.cif _cod_data_source_block test1_0ma_a _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1573861 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL test1_0ma_a.res in P2(1)/n test1_0ma_a.res created by SHELXL-2018/3 at 11:33:51 on 17-Aug-2022 CELL 0.71073 8.2305 16.3481 11.3549 90.000 103.244 90.000 ZERR 4.000 0.0004 0.0009 0.0006 0.000 0.001 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H N O UNIT 72 76 4 8 OMIT -3 50 REM Old TITL test1_0ma in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.194, Rweak 0.007, Alpha 0.042 REM 0.896 for 122 systematic absences, Orientation as input REM Formula found by SHELXT: C18 N O2 L.S. 10 ACTA BOND FMAP 2 PLAN 1 TEMP 23.850 WGHT 0.071900 0.597800 FVAR 1.34421 O1 4 0.366428 0.283549 0.267412 11.00000 0.06197 0.04417 = 0.09673 -0.01020 -0.00214 -0.00714 O2 4 0.877116 0.395493 0.405180 11.00000 0.04214 0.06934 = 0.10739 -0.00407 0.00836 0.00158 N1 3 0.621870 0.340587 0.330633 11.00000 0.04761 0.03872 = 0.05769 -0.00223 0.00708 0.00523 C1 1 0.372851 0.426683 0.298720 11.00000 0.04585 0.04254 = 0.04569 0.00150 0.00588 0.00258 C2 1 0.474987 0.495608 0.336126 11.00000 0.05118 0.03868 = 0.03824 0.00226 0.01039 0.00124 C3 1 0.400305 0.573801 0.337046 11.00000 0.07017 0.04330 = 0.04365 0.00409 0.01710 0.00831 C4 1 0.225268 0.580344 0.299630 11.00000 0.07476 0.05468 = 0.06284 0.00774 0.01822 0.02530 AFIX 43 H4 2 0.174763 0.631309 0.298596 11.00000 -1.20000 AFIX 0 C5 1 0.129668 0.513038 0.265096 11.00000 0.05368 0.07501 = 0.07446 0.00750 0.00872 0.02067 AFIX 43 H5 2 0.014273 0.518352 0.241390 11.00000 -1.20000 AFIX 0 C6 1 0.202952 0.435391 0.264724 11.00000 0.04748 0.05830 = 0.06577 0.00114 0.00127 0.00295 AFIX 43 H6 2 0.135854 0.389759 0.241313 11.00000 -1.20000 AFIX 0 C7 1 0.448539 0.345127 0.297282 11.00000 0.04913 0.04148 = 0.05115 -0.00183 0.00336 -0.00168 C8 1 0.727736 0.406443 0.372724 11.00000 0.04465 0.04877 = 0.05530 0.00107 0.00956 -0.00151 C9 1 0.649200 0.487392 0.374125 11.00000 0.05057 0.04202 = 0.04538 0.00046 0.01100 -0.00409 C10 1 0.746815 0.554518 0.414529 11.00000 0.06038 0.05374 = 0.06191 -0.00167 0.01346 -0.01463 AFIX 43 H10 2 0.861729 0.548679 0.441586 11.00000 -1.20000 AFIX 0 C11 1 0.672860 0.631828 0.414891 11.00000 0.09278 0.04407 = 0.06791 -0.00730 0.02486 -0.01953 AFIX 43 H11 2 0.739490 0.677068 0.441942 11.00000 -1.20000 AFIX 0 C12 1 0.505565 0.641372 0.376312 11.00000 0.09625 0.03724 = 0.06156 -0.00067 0.02738 0.00160 AFIX 43 H12 2 0.459303 0.693316 0.375691 11.00000 -1.20000 AFIX 0 C13 1 0.701774 0.260078 0.326773 11.00000 0.05977 0.04642 = 0.06112 -0.00199 0.01059 0.01254 AFIX 23 H13A 2 0.811121 0.267885 0.310019 11.00000 -1.20000 H13B 2 0.635280 0.227972 0.261327 11.00000 -1.20000 AFIX 0 C14 1 0.720274 0.213689 0.443657 11.00000 0.05789 0.05356 = 0.07102 0.00850 0.02063 0.00887 AFIX 23 H14A 2 0.610979 0.195915 0.451891 11.00000 -1.20000 H14B 2 0.765661 0.249966 0.510727 11.00000 -1.20000 AFIX 0 C15 1 0.833449 0.139480 0.450374 11.00000 0.06412 0.04772 = 0.07509 0.01127 0.01598 0.00966 AFIX 23 H15A 2 0.804774 0.110095 0.374209 11.00000 -1.20000 H15B 2 0.815056 0.103059 0.513498 11.00000 -1.20000 AFIX 0 C16 1 1.018535 0.163607 0.476781 11.00000 0.06625 0.05360 = 0.07952 0.00442 0.01937 0.00286 AFIX 23 H16A 2 1.038560 0.193984 0.408098 11.00000 -1.20000 H16B 2 1.041794 0.199928 0.546170 11.00000 -1.20000 AFIX 0 C17 1 1.138003 0.093426 0.501508 11.00000 0.06528 0.06334 = 0.07247 0.00530 0.00684 0.00715 AFIX 23 H17A 2 1.118569 0.062630 0.569999 11.00000 -1.20000 H17B 2 1.116907 0.057318 0.431872 11.00000 -1.20000 AFIX 0 C18 1 1.315859 0.120286 0.527829 11.00000 0.06401 0.09428 = 0.09915 -0.00702 0.00235 0.00504 AFIX 137 H18A 2 1.334226 0.153616 0.462490 11.00000 -1.50000 H18B 2 1.387187 0.073154 0.536436 11.00000 -1.50000 H18C 2 1.340642 0.151375 0.601505 11.00000 -1.50000 AFIX 0 HKLF 4 REM test1_0ma_a.res in P2(1)/n REM wR2 = 0.157491, GooF = S = 1.06425, Restrained GooF = 1.06425 for all data REM R1 = 0.054237 for 2199 Fo > 4sig(Fo) and 0.063827 for all 2597 data REM 191 parameters refined using 0 restraints END WGHT 0.0697 0.6110 REM Highest difference peak 0.574, deepest hole -0.220, 1-sigma level 0.034 Q1 1 0.9708 0.1158 0.4176 11.00000 0.05 0.57 ; _shelx_res_checksum 73641 _shelx_hkl_file ; -1 0 0 -0.10 0.20 -1 0 0 -0.30 0.30 -1 0 0 0.10 0.30 -1 0 0 0.10 0.10 -1 0 0 0.00 0.20 -1 0 0 0.10 0.40 -1 0 0 0.40 0.40 -1 0 0 -0.10 0.20 1 0 0 0.20 0.20 1 0 0 0.50 0.40 1 0 0 0.30 0.40 1 0 0 0.10 0.20 1 0 0 -0.10 0.20 1 0 0 0.20 0.40 1 0 0 0.50 0.20 1 0 0 0.20 0.20 1 0 0 0.10 0.30 -3 0 0 1.50 1.20 -3 0 0 0.00 0.90 -3 0 0 0.00 0.50 -3 0 0 -0.90 0.80 -3 0 0 0.10 0.30 -3 0 0 -0.60 0.40 -3 0 0 -0.20 0.60 -3 0 0 0.00 0.70 3 0 0 1.30 0.90 3 0 0 0.90 0.50 3 0 0 -0.40 0.90 3 0 0 0.80 0.60 3 0 0 1.50 1.10 3 0 0 0.80 0.70 3 0 0 0.70 0.90 3 0 0 0.40 0.70 3 0 0 -0.40 0.30 3 0 0 -0.30 0.60 3 0 0 2.50 1.20 3 0 0 0.40 0.40 3 0 0 0.00 0.50 -4 0 0 2060.19 97.09 -4 0 0 2154.98 99.89 -4 0 0 2105.59 99.39 -4 0 0 2138.79 96.49 -4 0 0 2007.90 99.09 -4 0 0 2144.59 97.09 -4 0 0 2146.19 97.99 -4 0 0 2256.17 98.49 4 0 0 2081.59 96.69 4 0 0 2024.70 101.69 4 0 0 2193.68 98.19 4 0 0 1959.90 98.59 4 0 0 2018.00 98.99 4 0 0 2050.79 99.09 4 0 0 2224.98 97.09 4 0 0 2005.80 98.99 4 0 0 2177.78 96.69 4 0 0 2016.80 98.39 4 0 0 2095.59 97.49 4 0 0 2195.78 97.69 4 0 0 2050.69 96.49 4 0 0 1996.40 97.79 -5 0 0 2.70 1.60 -5 0 0 1.80 1.10 -5 0 0 1.10 0.80 -5 0 0 1.90 1.20 -5 0 0 3.00 2.00 -5 0 0 0.50 1.40 -5 0 0 -1.10 1.30 -5 0 0 2.70 1.30 5 0 0 1.10 1.30 5 0 0 2.30 1.10 5 0 0 1.50 1.50 5 0 0 -0.60 0.90 5 0 0 1.20 1.70 5 0 0 1.10 1.00 5 0 0 0.40 0.90 5 0 0 -0.50 0.70 5 0 0 2.00 1.70 5 0 0 0.70 1.40 5 0 0 1.50 1.30 5 0 0 1.60 0.90 5 0 0 3.20 1.50 -6 0 0 330.77 21.50 -6 0 0 336.67 18.60 -6 0 0 331.47 19.60 -6 0 0 356.76 21.40 -6 0 0 349.96 17.60 -6 0 0 335.07 18.90 -6 0 0 330.97 23.10 6 0 0 320.17 19.00 6 0 0 320.07 20.10 6 0 0 344.57 18.90 6 0 0 356.26 20.10 6 0 0 328.37 17.70 6 0 0 332.97 19.40 6 0 0 327.07 20.90 6 0 0 345.87 17.80 6 0 0 352.16 18.20 -7 0 0 2.40 2.10 -7 0 0 5.10 3.60 -7 0 0 3.10 3.10 -7 0 0 4.20 2.00 -7 0 0 4.50 2.60 7 0 0 4.00 1.90 7 0 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4 0 -1 -1.00 1.20 4 0 -1 -1.00 0.80 -4 0 1 -0.40 0.70 -4 0 1 -0.40 1.10 -4 0 1 1.00 0.90 -4 0 1 -0.30 0.70 -4 0 1 0.20 1.40 -4 0 1 0.90 1.40 -4 0 1 -0.40 0.80 -4 0 1 -0.50 0.90 3 0 -1 1132.19 57.59 3 0 -1 1290.37 56.89 3 0 -1 1258.97 56.69 3 0 -1 1239.48 57.89 3 0 -1 1133.49 58.49 3 0 -1 1215.98 57.59 3 0 -1 1224.08 56.29 3 0 -1 1243.38 56.69 3 0 -1 1166.18 58.49 3 0 -1 1211.38 56.69 3 0 -1 1143.59 57.79 3 0 -1 1222.98 56.19 -3 0 1 1252.67 56.49 -3 0 1 1249.57 56.89 -3 0 1 1188.38 58.69 -3 0 1 1223.28 57.99 -3 0 1 1234.58 57.69 -3 0 1 1268.57 56.89 -3 0 1 1201.58 57.89 -3 0 1 1222.78 56.29 2 0 -1 -0.10 0.20 2 0 -1 -0.10 0.30 2 0 -1 -0.50 0.40 2 0 -1 2.00 1.10 2 0 -1 -0.10 0.40 2 0 -1 0.00 0.50 2 0 -1 0.50 0.70 2 0 -1 -0.10 0.50 2 0 -1 0.00 0.30 2 0 -1 0.30 0.40 2 0 -1 -0.30 0.50 -2 0 1 0.40 0.60 -2 0 1 -0.20 0.70 -2 0 1 -0.30 0.20 -2 0 1 -0.10 0.20 -2 0 1 0.70 0.50 -2 0 1 0.00 0.40 -2 0 1 0.80 0.60 -2 0 1 -0.10 0.80 -2 0 1 -0.20 0.30 1 0 -1 599.04 28.30 1 0 -1 583.34 27.90 1 0 -1 622.04 27.10 1 0 -1 597.94 27.30 1 0 -1 544.65 28.10 1 0 -1 602.64 27.20 1 0 -1 616.44 27.50 1 0 -1 597.64 27.20 1 0 -1 583.44 27.10 -1 0 1 612.94 27.30 -1 0 1 539.25 28.10 -1 0 1 589.94 27.50 -1 0 1 579.54 27.20 -1 0 1 596.34 27.10 -1 0 1 595.04 27.20 -1 0 1 585.94 27.90 0 0 -1 0.20 0.10 0 0 -1 0.30 0.20 0 0 1 0.90 0.30 0 0 1 0.60 0.30 0 0 1 0.00 0.10 0 0 1 0.20 0.20 -1 0 -1 817.52 38.90 -1 0 -1 842.12 38.10 -1 0 -1 842.02 37.50 -1 0 -1 807.42 38.80 -1 0 -1 770.42 37.50 -1 0 -1 827.52 38.20 -1 0 -1 796.42 37.50 -1 0 -1 767.12 37.60 1 0 1 861.61 38.30 1 0 1 820.32 38.10 1 0 1 809.72 37.50 1 0 1 823.52 37.50 1 0 1 813.62 37.50 1 0 1 778.52 38.70 1 0 1 864.61 39.10 1 0 1 845.62 38.20 -2 0 -1 0.30 0.70 -2 0 -1 -0.20 0.40 -2 0 -1 -0.40 0.30 -2 0 -1 0.40 0.30 -2 0 -1 0.40 0.40 -2 0 -1 -0.60 0.40 -2 0 -1 -0.80 0.30 -2 0 -1 -0.20 0.30 -2 0 -1 0.40 0.80 2 0 1 0.10 0.40 2 0 1 0.10 0.30 2 0 1 -0.10 0.30 2 0 1 -0.20 0.30 2 0 1 0.60 0.30 2 0 1 -0.60 0.30 2 0 1 -0.60 0.60 2 0 1 -0.10 0.70 2 0 1 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7 1.60 2.20 -5 -3 7 5.60 1.70 4 3 -7 43.30 5.30 4 3 -7 44.70 6.10 4 3 -7 41.60 5.70 4 3 -7 44.50 4.00 -4 -3 7 44.30 5.60 -4 -3 7 42.10 3.90 -4 -3 7 50.89 4.60 3 3 -7 51.69 9.40 3 3 -7 50.39 5.80 3 3 -7 49.00 6.00 3 3 -7 60.89 5.70 3 3 -7 46.70 4.20 3 3 -7 57.89 4.70 -3 -3 7 52.79 4.20 -3 -3 7 55.79 3.30 -3 -3 7 48.10 3.90 -3 -3 7 49.50 4.10 -3 -3 7 52.99 3.30 -3 -3 7 48.20 4.40 2 3 -7 1602.74 77.89 2 3 -7 1501.95 75.79 2 3 -7 1682.33 76.39 2 3 -7 1541.45 76.89 2 3 -7 1695.83 77.09 -2 -3 7 1729.83 74.59 -2 -3 7 1639.84 75.99 -2 -3 7 1657.33 77.79 -2 -3 7 1517.95 75.69 -2 -3 7 1439.96 75.79 -2 -3 7 1522.75 75.19 -2 -3 7 1657.43 75.19 -2 -3 7 1789.32 74.59 1 3 -7 344.77 18.20 1 3 -7 308.97 17.00 1 3 -7 300.67 17.70 1 3 -7 333.87 18.20 1 3 -7 290.47 17.20 1 3 -7 346.37 18.50 -1 -3 7 339.47 17.30 -1 -3 7 362.36 18.40 -1 -3 7 336.37 17.40 -1 -3 7 336.67 17.00 -1 -3 7 287.37 18.20 -1 -3 7 291.17 18.00 -1 -3 7 346.57 17.50 0 3 -7 57.29 4.70 0 3 -7 61.59 5.20 0 3 -7 50.29 5.30 0 3 -7 54.99 4.40 0 3 -7 50.09 3.90 0 -3 7 44.70 4.90 0 -3 7 46.90 5.80 0 -3 7 56.89 5.40 0 -3 7 51.09 4.60 0 -3 7 60.09 5.20 0 -3 7 56.09 5.40 0 -3 7 57.29 4.70 0 -3 7 66.79 5.00 -1 3 -7 9.20 2.10 -1 3 -7 9.90 1.70 -1 3 -7 5.10 1.80 -1 3 -7 6.10 1.50 -1 3 -7 10.20 3.40 1 -3 7 8.10 2.90 1 -3 7 3.70 2.20 1 -3 7 8.50 1.90 1 -3 7 9.80 2.90 1 -3 7 6.40 2.10 1 -3 7 6.50 1.60 1 -3 7 5.90 1.90 -2 3 -7 131.29 11.70 -2 3 -7 129.09 8.50 -2 3 -7 139.59 7.80 -2 3 -7 135.59 10.30 2 -3 7 140.39 8.70 2 -3 7 119.99 9.50 2 -3 7 123.39 11.00 2 -3 7 124.59 10.50 -3 3 -7 22.40 5.50 -3 3 -7 19.00 3.10 -3 3 -7 18.40 4.10 3 -3 7 16.90 3.80 3 -3 7 21.20 3.20 3 -3 7 14.10 4.00 3 -3 7 15.40 4.70 -4 3 -7 0.40 2.00 -4 3 -7 -0.50 0.90 -4 3 -7 -4.90 2.30 4 -3 7 -0.80 2.50 4 -3 7 0.80 2.30 4 -3 7 -2.10 1.70 4 -3 7 0.10 1.30 -5 3 -7 141.49 14.40 -5 3 -7 145.89 10.30 -5 3 -7 144.79 11.80 5 -3 7 132.39 13.30 5 -3 7 138.69 11.80 5 -3 7 150.98 13.70 5 -3 7 136.99 9.50 -6 3 -7 174.28 12.90 -6 3 -7 219.18 19.40 -6 3 -7 197.68 14.90 6 -3 7 197.68 18.00 6 -3 7 199.58 17.00 6 -3 7 197.48 15.30 -7 3 -7 45.30 10.70 7 -3 7 25.50 6.90 7 -3 7 30.10 6.30 7 -3 7 30.60 7.50 9 3 -8 -1.00 3.10 9 3 -8 2.30 4.60 -9 -3 8 4.60 2.20 -9 -3 8 4.40 3.90 8 3 -8 4.30 4.10 8 3 -8 6.00 2.90 -8 -3 8 7.40 2.20 -8 -3 8 18.80 5.40 7 3 -8 1.70 2.40 7 3 -8 -3.60 2.30 7 3 -8 -4.00 2.30 -7 -3 8 0.60 1.60 -7 -3 8 3.00 2.60 -7 -3 8 1.30 1.70 6 3 -8 73.89 7.80 6 3 -8 58.09 8.20 6 3 -8 76.09 9.80 -6 -3 8 72.49 6.40 -6 -3 8 89.29 7.20 -6 -3 8 85.49 9.60 5 3 -8 47.00 7.40 5 3 -8 49.90 6.10 5 3 -8 32.40 6.70 -5 -3 8 38.90 6.60 -5 -3 8 37.90 4.50 -5 -3 8 45.40 4.70 4 3 -8 48.90 4.70 4 3 -8 42.00 6.10 4 3 -8 40.60 5.60 4 3 -8 35.30 6.60 -4 -3 8 55.29 5.00 -4 -3 8 54.29 6.80 -4 -3 8 46.20 4.30 3 3 -8 21.40 3.80 3 3 -8 20.70 3.30 -3 -3 8 16.70 3.90 -3 -3 8 19.20 2.80 -3 -3 8 17.00 2.80 -3 -3 8 20.50 2.90 2 3 -8 285.77 16.30 2 3 -8 265.67 17.10 2 3 -8 308.77 16.90 2 3 -8 253.87 16.20 -2 -3 8 281.47 14.30 -2 -3 8 284.27 15.70 -2 -3 8 247.58 14.90 -2 -3 8 282.37 14.20 -2 -3 8 292.47 17.40 -2 -3 8 281.57 14.90 1 3 -8 22.20 3.80 1 3 -8 21.70 3.10 1 3 -8 18.50 3.90 1 3 -8 20.20 3.50 -1 -3 8 20.80 4.00 -1 -3 8 18.70 4.10 -1 -3 8 18.50 3.20 -1 -3 8 19.50 2.90 -1 -3 8 23.30 3.30 -1 -3 8 24.80 3.10 -1 -3 8 22.50 2.90 -1 -3 8 19.30 3.40 0 3 -8 81.59 7.50 0 3 -8 82.69 6.00 0 3 -8 80.09 6.40 0 -3 8 90.69 6.40 0 -3 8 62.19 7.40 0 -3 8 72.69 6.70 0 -3 8 75.19 7.00 0 -3 8 70.49 6.00 0 -3 8 89.89 6.30 0 -3 8 66.79 7.20 -1 3 -8 0.80 1.50 -1 3 -8 0.10 1.50 -1 3 -8 3.00 2.20 -1 3 -8 -0.60 1.00 1 -3 8 -0.30 1.80 1 -3 8 0.00 1.40 1 -3 8 0.20 1.00 1 -3 8 1.50 1.20 -2 3 -8 446.36 24.00 -2 3 -8 495.35 29.30 -2 3 -8 435.26 26.20 2 -3 8 448.96 28.10 2 -3 8 452.75 24.00 2 -3 8 467.75 25.60 2 -3 8 476.25 27.30 -3 3 -8 183.08 11.70 -3 3 -8 221.38 17.20 -3 3 -8 187.38 13.80 3 -3 8 188.18 13.50 3 -3 8 188.08 15.30 3 -3 8 194.68 11.80 3 -3 8 163.58 14.60 -4 3 -8 362.06 24.80 -4 3 -8 315.27 20.50 -4 3 -8 317.47 18.30 4 -3 8 308.97 18.00 4 -3 8 306.87 22.20 4 -3 8 324.97 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373.76 20.90 2 3 -9 337.67 21.10 2 3 -9 388.36 20.80 -2 -3 9 335.07 19.50 -2 -3 9 340.17 18.70 -2 -3 9 383.16 27.00 1 3 -9 3.70 2.30 1 3 -9 8.30 2.40 1 3 -9 5.70 2.30 -1 -3 9 4.40 1.90 -1 -3 9 3.80 1.70 -1 -3 9 3.90 1.70 -1 -3 9 -0.60 2.00 -1 -3 9 2.30 1.70 0 3 -9 53.49 6.20 0 3 -9 39.70 4.80 0 3 -9 47.70 4.50 0 -3 9 44.10 4.80 0 -3 9 53.09 5.70 0 -3 9 46.40 4.80 0 -3 9 49.00 5.70 -1 3 -9 75.99 6.40 -1 3 -9 86.49 9.20 -1 3 -9 66.49 7.50 1 -3 9 75.69 6.40 1 -3 9 77.99 8.00 1 -3 9 64.39 6.60 1 -3 9 59.39 7.50 -2 3 -9 -1.70 1.50 -2 3 -9 -0.20 1.60 2 -3 9 1.20 1.30 2 -3 9 -0.10 1.70 2 -3 9 0.90 3.20 -3 3 -9 105.89 9.60 -3 3 -9 96.39 7.60 -3 3 -9 107.19 12.20 3 -3 9 82.69 10.30 3 -3 9 94.59 9.00 3 -3 9 98.89 10.90 3 -3 9 93.19 7.70 -4 3 -9 242.98 20.00 -4 3 -9 252.87 16.70 -4 3 -9 221.98 14.00 4 -3 9 223.58 13.70 4 -3 9 216.78 18.10 4 -3 9 184.88 15.20 4 -3 9 194.48 17.70 -5 3 -9 2.60 3.10 -5 3 -9 8.30 3.40 -5 3 -9 33.20 14.60 5 -3 9 7.10 2.80 5 -3 9 9.80 6.60 5 -3 9 5.20 3.10 -6 3 -9 12.30 4.70 -6 3 -9 15.70 5.90 6 -3 9 6.40 6.30 8 3 -10 8.90 4.00 8 3 -10 5.00 2.80 8 3 -10 8.50 2.80 -8 -3 10 10.30 3.80 -8 -3 10 3.70 2.70 7 3 -10 -2.50 2.20 7 3 -10 4.90 3.30 7 3 -10 9.20 2.90 -7 -3 10 0.50 3.20 -7 -3 10 2.60 1.60 6 3 -10 1.90 3.20 6 3 -10 8.80 3.80 6 3 -10 7.90 4.50 -6 -3 10 4.40 2.10 -6 -3 10 6.80 3.80 -6 -3 10 5.70 2.90 5 3 -10 5.80 3.10 5 3 -10 2.30 2.40 5 3 -10 14.90 6.80 -5 -3 10 9.10 2.50 -5 -3 10 5.30 2.30 -5 -3 10 8.00 3.40 4 3 -10 9.20 3.90 4 3 -10 6.20 3.00 4 3 -10 5.50 3.20 -4 -3 10 9.50 2.90 -4 -3 10 10.80 2.50 3 3 -10 302.87 17.30 3 3 -10 275.67 17.70 3 3 -10 273.67 18.80 -3 -3 10 284.47 18.80 -3 -3 10 271.57 15.50 -3 -3 10 277.57 16.60 2 3 -10 485.95 27.30 2 3 -10 484.75 27.80 2 3 -10 517.85 27.70 -2 -3 10 488.75 25.30 -2 -3 10 480.95 28.00 -2 -3 10 508.65 26.50 1 3 -10 118.79 9.50 1 3 -10 133.89 9.60 1 3 -10 108.99 10.00 -1 -3 10 122.59 9.10 -1 -3 10 126.89 8.70 0 3 -10 137.69 9.90 0 3 -10 141.29 11.40 0 -3 10 116.89 10.20 0 -3 10 131.49 9.40 0 -3 10 140.39 9.70 0 -3 10 129.69 10.60 -1 3 -10 7.80 2.50 -1 3 -10 9.70 3.20 1 -3 10 9.50 3.90 1 -3 10 4.90 3.00 1 -3 10 4.90 2.80 1 -3 10 10.20 3.00 -2 3 -10 5.50 2.30 -2 3 -10 6.90 3.30 -2 3 -10 8.20 4.10 2 -3 10 5.20 3.90 2 -3 10 4.40 3.70 2 -3 10 5.10 2.30 2 -3 10 1.90 2.30 -3 3 -10 -0.80 2.50 -3 3 -10 8.40 2.70 -3 3 -10 3.20 2.70 3 -3 10 0.90 3.10 3 -3 10 0.10 2.50 3 -3 10 4.40 4.20 -4 3 -10 27.80 4.50 -4 3 -10 24.80 7.20 -4 3 -10 26.50 5.30 4 -3 10 26.80 7.50 4 -3 10 29.90 4.50 4 -3 10 31.50 7.00 -5 3 -10 69.79 7.00 -5 3 -10 92.69 13.20 -5 3 -10 51.39 8.80 5 -3 10 61.49 10.60 5 -3 10 68.89 9.20 5 -3 10 44.00 10.40 7 3 -11 29.60 6.60 7 3 -11 12.70 5.50 7 3 -11 19.40 4.60 -7 -3 11 20.60 6.20 -7 -3 11 16.30 3.80 6 3 -11 25.80 5.60 6 3 -11 16.10 4.90 6 3 -11 23.90 7.10 -6 -3 11 30.00 6.40 -6 -3 11 24.50 4.50 5 3 -11 3.30 2.80 5 3 -11 12.80 4.90 5 3 -11 0.50 3.40 -5 -3 11 4.00 2.00 -5 -3 11 0.40 1.60 -5 -3 11 -1.50 3.20 4 3 -11 22.50 5.50 4 3 -11 36.80 7.10 4 3 -11 17.30 4.00 -4 -3 11 37.80 4.60 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8.40 2.70 -5 5 -9 -0.60 2.60 5 -5 9 1.70 2.90 5 -5 9 3.60 3.10 8 5 -10 100.09 9.10 8 5 -10 86.49 10.90 -8 -5 10 82.29 9.00 -8 -5 10 93.89 11.50 7 5 -10 171.48 15.30 7 5 -10 199.48 15.30 -7 -5 10 202.88 16.70 -7 -5 10 168.48 12.50 -7 -5 10 168.08 12.60 6 5 -10 10.00 3.10 6 5 -10 5.20 2.80 6 5 -10 11.90 4.70 -6 -5 10 13.40 5.30 -6 -5 10 7.50 3.00 -6 -5 10 7.40 3.50 5 5 -10 2.90 3.00 5 5 -10 1.50 2.70 -5 -5 10 2.00 2.00 -5 -5 10 -1.10 2.40 -5 -5 10 3.80 2.10 4 5 -10 8.00 5.60 4 5 -10 6.00 3.20 4 5 -10 6.90 3.80 -4 -5 10 7.80 2.30 -4 -5 10 9.80 3.30 -4 -5 10 12.40 3.30 3 5 -10 2.50 2.60 3 5 -10 -1.10 3.10 3 5 -10 -1.50 1.40 -3 -5 10 -0.70 2.00 -3 -5 10 0.70 1.90 2 5 -10 13.90 4.10 2 5 -10 19.70 3.50 2 5 -10 19.90 3.80 -2 -5 10 12.80 2.50 -2 -5 10 9.90 2.40 1 5 -10 9.30 3.10 1 5 -10 6.40 2.70 1 5 -10 0.90 1.90 -1 -5 10 3.60 2.00 -1 -5 10 3.90 2.10 0 5 -10 70.09 6.90 0 5 -10 59.59 10.50 0 5 -10 83.19 7.80 0 -5 10 72.59 6.50 0 -5 10 69.29 7.10 0 -5 10 79.19 7.00 0 -5 10 71.89 7.30 -1 5 -10 6.10 2.30 -1 5 -10 6.00 2.40 1 -5 10 7.00 3.60 1 -5 10 8.40 3.20 1 -5 10 4.90 2.20 1 -5 10 3.20 2.00 -2 5 -10 -0.90 2.10 -2 5 -10 -1.70 1.70 2 -5 10 -5.40 2.70 2 -5 10 0.90 2.00 2 -5 10 -2.70 2.10 -3 5 -10 5.80 3.30 -3 5 -10 1.60 1.90 3 -5 10 -0.20 2.80 3 -5 10 -1.10 1.60 3 -5 10 -0.40 2.90 3 -5 10 -0.90 2.00 -4 5 -10 68.89 9.80 -4 5 -10 70.99 7.40 4 -5 10 64.89 9.50 4 -5 10 66.79 14.30 4 -5 10 80.29 8.30 -5 5 -10 1.90 2.40 -5 5 -10 0.20 2.00 5 -5 10 1.60 2.00 5 -5 10 4.50 4.10 5 -5 10 2.20 4.50 7 5 -11 109.89 10.70 7 5 -11 99.29 10.90 7 5 -11 109.19 9.50 -7 -5 11 85.89 8.50 -7 -5 11 88.09 10.90 6 5 -11 -5.50 4.20 6 5 -11 8.00 2.70 -6 -5 11 3.80 3.80 -6 -5 11 0.30 2.30 -6 -5 11 3.20 2.10 5 5 -11 19.90 6.20 5 5 -11 10.20 4.90 5 5 -11 12.80 4.30 -5 -5 11 22.30 4.10 -5 -5 11 10.50 3.00 4 5 -11 112.19 11.20 4 5 -11 100.59 10.90 4 5 -11 120.69 10.30 -4 -5 11 120.59 8.60 -4 -5 11 128.79 11.80 -4 -5 11 101.39 8.80 3 5 -11 18.90 4.70 3 5 -11 12.80 3.80 -3 -5 11 15.70 3.70 -3 -5 11 10.10 2.80 2 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-9 7.00 7.00 8 -6 -9 27.60 5.40 6 6 8 13.70 3.80 -6 -6 -8 6.70 4.50 -6 -6 -8 12.80 6.40 -6 -6 -8 10.80 4.30 5 6 8 2.20 2.10 5 6 8 7.50 3.20 -5 -6 -8 1.90 4.10 -5 -6 -8 0.30 2.70 -5 -6 -8 2.20 4.30 4 6 8 1.50 2.00 4 6 8 1.50 3.00 -4 -6 -8 -1.70 4.30 -4 -6 -8 0.30 2.60 -4 -6 -8 -1.80 2.90 3 6 8 141.09 9.60 3 6 8 130.49 9.50 3 6 8 144.89 11.40 -3 -6 -8 116.79 12.50 -3 -6 -8 143.39 14.00 -3 -6 -8 119.99 12.90 2 6 8 10.00 3.50 2 6 8 9.20 2.80 2 6 8 8.20 2.50 -2 -6 -8 3.60 2.10 -2 -6 -8 9.80 2.30 -2 -6 -8 12.90 4.40 1 6 8 18.30 3.90 1 6 8 22.30 4.10 1 6 8 22.10 3.50 -1 -6 -8 17.70 4.00 -1 -6 -8 21.10 3.30 -1 -6 -8 17.60 4.80 -1 -6 -8 17.60 4.50 0 6 8 8.40 2.50 0 6 8 8.70 4.70 0 6 8 6.20 2.10 0 6 8 8.40 2.20 0 -6 -8 3.00 2.20 0 -6 -8 10.20 2.60 0 -6 -8 7.20 2.70 0 -6 -8 4.70 2.70 0 -6 -8 8.00 2.80 -1 6 8 183.28 13.00 -1 6 8 158.88 12.00 -1 6 8 186.48 11.40 -1 6 8 193.58 10.90 1 -6 -8 207.28 13.30 1 -6 -8 172.88 12.70 1 -6 -8 156.68 12.20 1 -6 -8 180.08 12.40 1 -6 -8 191.18 12.00 -2 6 8 5.40 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6.70 3.10 -4 -18 0 10.40 3.10 3 18 0 5.00 2.50 3 18 0 4.10 3.00 -3 -18 0 2.60 2.40 -3 -18 0 6.00 3.20 -3 -18 0 5.10 3.60 2 18 0 12.60 3.90 2 18 0 9.80 3.20 -2 -18 0 18.10 3.70 -1 -18 0 -2.10 1.90 -1 -18 0 6.20 2.20 0 18 0 11.20 4.00 0 18 0 8.40 3.20 0 -18 0 5.80 3.30 0 -18 0 6.40 2.90 -1 18 0 -4.00 2.20 -1 18 0 3.90 3.00 1 -18 0 4.20 2.00 1 -18 0 5.00 2.40 1 -18 0 0.40 2.50 -2 18 0 6.60 3.20 -2 18 0 8.10 3.70 -2 18 0 11.00 3.30 2 -18 0 12.90 3.20 2 -18 0 14.30 3.60 2 -18 0 16.30 3.90 2 -18 0 18.00 4.80 -3 18 0 9.80 3.40 -3 18 0 13.20 3.10 3 -18 0 3.50 2.70 3 -18 0 7.20 2.40 3 -18 0 9.30 3.30 4 -18 0 2.20 2.50 4 -18 0 3.10 3.40 4 -18 0 6.70 2.40 4 -18 0 5.80 3.20 4 18 -1 8.60 3.20 4 18 -1 14.60 4.10 -4 -18 1 17.70 3.30 -4 -18 1 12.40 3.90 -4 -18 1 21.10 5.80 3 18 -1 6.50 3.10 3 18 -1 2.30 1.70 -3 -18 1 5.20 2.90 -3 -18 1 8.90 3.50 -3 -18 1 7.10 4.20 2 18 -1 1.80 2.50 2 18 -1 2.00 2.30 -2 -18 1 8.70 4.40 -2 -18 1 1.50 2.60 -2 -18 1 -1.00 2.00 1 18 -1 7.30 3.40 1 18 -1 9.90 3.10 -1 -18 1 13.30 4.10 -1 -18 1 8.00 3.00 0 18 -1 8.80 3.50 0 18 -1 14.10 4.30 0 -18 1 10.10 3.50 0 -18 1 17.40 3.60 -1 18 -1 -3.10 3.00 -1 18 -1 1.20 2.40 1 -18 1 5.50 2.50 1 -18 1 5.50 3.00 -2 18 -1 52.39 7.70 -2 18 -1 46.50 6.10 2 -18 1 49.99 5.80 2 -18 1 40.70 7.70 2 -18 1 35.80 5.30 -3 18 -1 36.30 5.80 -3 18 -1 32.20 7.00 3 -18 1 31.30 5.30 3 -18 1 41.00 5.00 3 -18 1 28.30 4.90 -4 18 -1 28.80 6.30 4 -18 1 23.30 4.10 4 -18 1 13.10 3.80 4 -18 1 24.40 5.10 4 -18 1 20.60 4.30 4 18 -2 34.20 5.00 4 18 -2 49.80 5.50 -4 -18 2 35.40 7.90 -4 -18 2 41.20 6.50 3 18 -2 18.80 4.90 3 18 -2 18.30 3.80 -3 -18 2 19.20 6.10 -3 -18 2 24.50 4.40 -3 -18 2 23.50 5.00 2 18 -2 0.80 2.20 2 18 -2 1.90 2.10 -2 -18 2 -0.40 2.10 -2 -18 2 3.50 2.80 -2 -18 2 4.50 2.00 1 18 -2 -1.50 2.00 1 18 -2 -1.10 2.00 -1 -18 2 2.60 1.90 -1 -18 2 1.40 2.70 -1 -18 2 -2.50 1.60 0 18 -2 3.40 2.60 0 18 -2 -0.20 2.90 0 -18 2 5.50 2.40 0 -18 2 1.70 2.70 0 -18 2 3.70 2.60 -1 18 -2 11.50 3.50 1 -18 2 16.20 3.10 -2 18 -2 3.10 2.80 -2 18 -2 -1.70 1.80 2 -18 2 3.40 2.70 2 -18 2 -3.90 2.00 2 -18 2 -0.20 1.80 -3 18 -2 -0.30 2.80 -3 18 -2 6.50 3.00 3 -18 2 0.90 2.10 3 -18 2 2.80 2.40 3 -18 2 3.70 2.50 -4 18 -2 71.89 7.90 4 -18 2 59.19 6.70 4 -18 2 71.19 7.80 4 18 -3 10.50 3.40 4 18 -3 7.50 2.80 -4 -18 3 10.50 3.50 -4 -18 3 14.50 4.10 -4 -18 3 5.40 4.20 3 18 -3 22.80 4.80 3 18 -3 25.90 4.50 -3 -18 3 34.20 6.80 -3 -18 3 20.30 3.80 2 18 -3 13.20 4.30 2 18 -3 13.60 3.50 -2 -18 3 15.00 6.00 -2 -18 3 20.10 4.20 -2 -18 3 20.70 4.00 1 18 -3 7.80 3.20 1 18 -3 12.70 4.00 -1 -18 3 8.90 2.60 -1 -18 3 10.50 4.10 0 18 -3 10.50 3.70 0 -18 3 8.00 2.40 0 -18 3 6.40 3.30 -1 18 -3 -1.30 2.10 -1 18 -3 0.90 2.30 1 -18 3 1.00 1.70 -2 18 -3 5.90 3.40 -2 18 -3 2.90 2.90 2 -18 3 6.40 3.10 2 -18 3 11.10 3.40 2 -18 3 10.70 2.90 -3 18 -3 30.50 7.20 3 -18 3 25.80 4.80 3 -18 3 30.60 5.60 3 -18 3 40.90 5.10 4 18 -4 33.30 4.90 4 18 -4 35.30 6.30 -4 -18 4 30.50 5.80 -4 -18 4 31.00 5.60 3 18 -4 -4.70 2.00 3 18 -4 -0.10 1.90 -3 -18 4 -2.30 2.30 -3 -18 4 -3.00 2.80 2 18 -4 6.20 3.40 2 18 -4 0.40 2.40 -2 -18 4 12.70 5.30 -2 -18 4 5.20 3.30 1 18 -4 11.60 3.00 -1 -18 4 3.70 5.90 -1 -18 4 8.00 2.60 0 18 -4 19.10 4.60 0 -18 4 18.50 3.70 0 -18 4 17.00 3.90 0 -18 4 14.40 4.00 -1 18 -4 1.20 3.00 1 -18 4 2.70 1.60 1 -18 4 3.20 2.70 -2 18 -4 9.20 2.70 -2 18 -4 4.20 3.60 2 -18 4 3.70 2.60 2 -18 4 8.40 3.10 -3 18 -4 9.30 2.90 3 -18 4 5.40 2.50 3 -18 4 2.90 1.80 3 -18 4 3.80 2.70 4 18 -5 -4.00 3.60 4 18 -5 -1.80 1.90 -4 -18 5 -1.70 2.00 3 18 -5 12.70 4.30 -3 -18 5 6.80 3.90 -3 -18 5 10.20 3.70 -3 -18 5 12.50 3.60 2 18 -5 10.20 4.10 -2 -18 5 12.40 3.90 -2 -18 5 5.30 2.90 -2 -18 5 20.40 5.10 1 18 -5 46.60 7.00 -1 -18 5 57.59 6.90 -1 -18 5 57.29 6.70 0 -18 5 -2.30 1.60 0 -18 5 -1.80 2.00 0 -18 5 1.50 2.10 -1 18 -5 -0.60 3.40 1 -18 5 0.90 2.70 1 -18 5 7.00 2.10 -2 18 -5 12.00 3.70 2 -18 5 5.70 2.50 3 18 -6 26.20 5.70 -3 -18 6 28.40 6.90 -3 -18 6 30.80 5.80 -3 -18 6 26.10 5.60 2 18 -6 15.00 6.70 -2 -18 6 22.80 4.50 -2 -18 6 10.00 4.10 -2 -18 6 17.50 4.00 1 18 -6 4.40 3.00 -1 -18 6 0.50 3.50 -1 -18 6 5.00 2.90 -1 -18 6 7.50 2.40 0 18 -6 1.20 2.90 0 -18 6 -3.10 2.00 0 -18 6 3.10 2.20 0 -18 6 6.10 2.60 -1 18 -6 6.70 3.60 1 -18 6 12.50 3.90 1 -18 6 8.80 4.20 0 19 5 -0.60 2.70 0 -19 -5 -4.80 2.90 0 -19 -5 7.90 2.90 -1 19 5 11.40 4.40 1 -19 -5 12.80 3.10 1 -19 -5 12.30 5.20 1 -19 -5 7.40 3.60 1 19 4 1.20 4.00 -1 -19 -4 -0.80 3.30 -1 -19 -4 4.00 3.20 0 19 4 6.60 3.50 0 19 4 6.00 2.90 0 -19 -4 5.40 4.00 -1 19 4 24.20 5.20 1 -19 -4 26.80 6.60 1 -19 -4 30.50 5.70 1 -19 -4 22.20 5.40 -2 19 4 19.20 4.30 2 -19 -4 13.10 4.50 2 -19 -4 15.50 4.50 2 -19 -4 10.50 3.70 -3 19 4 7.70 2.80 3 -19 -4 -2.10 2.20 3 -19 -4 3.30 3.10 2 19 3 68.99 12.60 -2 -19 -3 69.69 16.10 -2 -19 -3 80.19 10.00 1 19 3 -0.20 2.60 -1 -19 -3 -0.60 2.70 -1 -19 -3 1.00 1.90 0 19 3 0.70 2.90 0 19 3 3.20 2.90 0 -19 -3 6.00 4.60 0 -19 -3 6.00 3.40 0 -19 -3 6.70 5.00 -1 19 3 13.70 4.10 -1 19 3 14.40 3.30 1 -19 -3 7.60 3.80 1 -19 -3 10.90 3.50 -2 19 3 8.90 4.50 -2 19 3 12.30 3.80 2 -19 -3 9.60 3.50 2 -19 -3 11.30 4.60 2 -19 -3 4.70 3.30 -3 19 3 1.80 3.70 -3 19 3 4.20 4.10 3 -19 -3 3.00 3.10 3 -19 -3 0.10 2.30 3 -19 -3 2.80 3.50 3 19 2 23.80 5.10 -3 -19 -2 17.90 6.10 2 19 2 7.50 3.30 -2 -19 -2 5.70 3.50 1 19 2 -0.20 2.00 1 19 2 -1.40 2.70 -1 -19 -2 -1.10 2.40 -1 -19 -2 -1.00 2.40 0 19 2 19.80 5.10 0 19 2 25.20 4.50 0 -19 -2 16.40 4.30 0 -19 -2 19.10 4.00 -1 19 2 43.00 6.30 -1 19 2 52.39 7.60 1 -19 -2 50.89 6.60 1 -19 -2 50.09 7.40 1 -19 -2 50.59 6.70 -2 19 2 68.89 8.10 -2 19 2 68.89 9.40 2 -19 -2 82.49 9.00 2 -19 -2 65.69 7.40 2 -19 -2 63.89 8.30 -3 19 2 3.80 3.50 -3 19 2 0.30 3.40 3 -19 -2 -1.40 1.90 3 -19 -2 -2.80 2.70 3 -19 -2 -3.80 1.80 3 19 1 13.00 4.40 3 19 1 8.80 5.00 -3 -19 -1 20.90 6.50 -3 -19 -1 20.50 6.60 2 19 1 -2.90 2.50 2 19 1 -2.10 2.30 -2 -19 -1 -0.70 2.30 -2 -19 -1 -4.10 3.20 1 19 1 42.10 6.30 1 19 1 48.20 6.40 -1 -19 -1 61.69 8.70 -1 -19 -1 36.30 7.10 0 19 1 -1.50 2.80 0 19 1 0.30 1.70 0 -19 -1 2.20 2.00 0 -19 -1 -0.90 2.30 -1 19 1 20.60 4.40 -1 19 1 21.80 5.00 1 -19 -1 22.10 5.10 1 -19 -1 18.20 4.10 -2 19 1 13.70 4.20 -2 19 1 12.10 3.70 2 -19 -1 4.90 3.00 2 -19 -1 1.00 3.00 2 -19 -1 7.00 3.00 -3 19 1 3.30 3.00 3 -19 -1 9.80 4.20 3 -19 -1 4.40 2.50 3 -19 -1 3.20 2.50 3 19 0 58.79 7.10 3 19 0 63.79 6.60 -3 -19 0 59.69 9.60 -3 -19 0 60.49 6.80 -3 -19 0 44.00 8.90 2 19 0 -1.50 2.70 2 19 0 0.90 1.80 -2 -19 0 0.90 2.40 -2 -19 0 -3.20 2.80 1 19 0 3.50 2.80 1 19 0 6.80 2.50 -1 -19 0 12.90 4.30 -1 -19 0 11.70 3.30 0 19 0 2.00 2.60 0 19 0 -2.40 2.30 0 -19 0 0.20 2.60 0 -19 0 -0.60 2.00 -1 19 0 5.10 3.10 -1 19 0 6.90 3.70 1 -19 0 9.30 3.70 1 -19 0 5.30 2.60 -2 19 0 6.20 2.50 2 -19 0 1.80 2.20 2 -19 0 0.50 1.80 2 -19 0 3.10 2.00 -3 19 0 62.09 7.80 -3 19 0 77.99 9.80 3 -19 0 73.99 8.10 3 -19 0 77.39 7.00 3 -19 0 55.19 7.60 3 -19 0 69.49 7.40 3 19 -1 2.80 2.70 3 19 -1 12.00 2.90 -3 -19 1 6.30 3.00 -3 -19 1 -1.00 3.90 2 19 -1 7.90 3.40 2 19 -1 9.90 3.40 -2 -19 1 12.50 4.50 -2 -19 1 6.10 2.70 -2 -19 1 10.30 3.80 1 19 -1 24.00 5.10 -1 -19 1 27.30 5.10 -1 -19 1 19.50 5.00 0 19 -1 -2.50 2.50 0 19 -1 0.80 1.90 0 -19 1 5.00 1.70 0 -19 1 -3.00 1.90 -1 19 -1 46.00 7.10 1 -19 1 56.89 7.10 1 -19 1 59.69 7.50 -2 19 -1 4.30 3.40 2 -19 1 -3.70 1.80 2 -19 1 2.70 2.50 2 -19 1 -0.70 2.80 -3 19 -1 16.20 4.50 3 -19 1 13.00 3.50 3 -19 1 11.10 3.90 3 -19 1 13.00 3.80 3 19 -2 -2.40 2.20 3 19 -2 -2.30 2.30 -3 -19 2 3.40 2.00 -3 -19 2 3.50 2.00 -3 -19 2 0.90 2.00 2 19 -2 82.89 8.40 2 19 -2 64.49 7.30 -2 -19 2 68.29 8.90 -2 -19 2 68.79 7.50 -2 -19 2 66.59 7.90 1 19 -2 73.89 7.60 1 19 -2 54.39 6.70 -1 -19 2 54.49 7.10 -1 -19 2 54.69 6.50 -1 -19 2 53.89 8.00 0 19 -2 18.90 4.80 0 -19 2 15.80 3.90 0 -19 2 17.00 4.50 -1 19 -2 -0.30 3.10 1 -19 2 -0.50 1.80 -2 19 -2 3.90 3.20 2 -19 2 6.10 2.70 2 -19 2 6.20 3.10 -3 19 -2 22.90 5.20 -3 19 -2 34.30 6.20 3 -19 2 43.80 5.70 3 -19 2 42.20 5.30 3 -19 2 29.10 5.50 3 19 -3 8.10 3.90 -3 -19 3 6.00 2.90 -3 -19 3 2.10 2.70 -3 -19 3 7.20 3.00 2 19 -3 10.80 3.50 2 19 -3 15.70 2.90 -2 -19 3 14.30 4.40 -2 -19 3 15.30 4.20 -2 -19 3 8.90 3.30 1 19 -3 7.10 3.80 -1 -19 3 10.90 3.60 -1 -19 3 9.90 4.60 -1 -19 3 8.40 3.00 0 -19 3 5.60 3.40 0 -19 3 4.80 2.70 -1 19 -3 5.00 3.10 1 -19 3 2.90 2.10 -2 19 -3 75.59 8.00 2 -19 3 81.39 8.70 3 19 -4 -4.40 2.90 3 19 -4 -2.60 1.80 -3 -19 4 -0.10 2.90 -3 -19 4 1.10 3.00 2 19 -4 15.00 4.50 -2 -19 4 15.30 4.20 -2 -19 4 18.20 5.10 -2 -19 4 16.20 3.70 1 19 -4 26.90 6.00 -1 -19 4 46.80 6.10 -1 -19 4 45.20 5.30 -1 -19 4 35.10 6.00 0 19 -4 0.30 2.90 0 -19 4 10.30 2.90 0 -19 4 1.50 3.00 0 -19 4 6.30 2.50 1 -19 4 1.90 2.80 1 -19 4 0.60 3.20 1 19 -5 12.00 4.00 -1 -19 5 15.70 4.30 -1 -19 5 16.60 4.10 0 19 -5 -3.60 3.00 0 -19 5 0.00 2.80 0 -19 5 2.50 1.80 0 -19 5 -4.60 2.90 1 20 2 4.10 3.50 1 20 2 8.00 3.10 -1 -20 -2 13.80 4.30 -1 -20 -2 9.50 4.30 0 20 2 1.60 3.10 0 20 2 3.70 3.30 0 -20 -2 7.70 4.40 0 -20 -2 7.80 6.10 -1 20 2 132.89 13.30 -1 20 2 130.29 12.20 1 -20 -2 142.59 15.00 1 -20 -2 149.59 13.30 1 20 1 44.70 7.10 1 20 1 54.79 7.40 -1 -20 -1 48.70 9.00 0 20 1 119.29 11.90 0 20 1 106.89 10.20 0 -20 -1 127.99 12.10 0 -20 -1 94.39 10.80 -1 20 1 42.60 8.20 -1 20 1 49.00 6.70 1 -20 -1 50.89 7.70 1 -20 -1 56.69 9.30 -2 20 1 9.00 4.50 -2 20 1 17.80 7.70 2 -20 -1 19.40 3.90 2 -20 -1 16.30 5.00 2 -20 -1 14.90 6.90 2 20 0 9.70 4.50 2 20 0 6.70 3.70 -2 -20 0 17.60 4.60 -2 -20 0 8.80 4.80 1 20 0 7.40 4.00 1 20 0 7.40 3.60 -1 -20 0 16.90 5.90 -1 -20 0 10.50 4.60 0 20 0 5.30 3.80 0 20 0 7.30 3.70 0 -20 0 6.50 3.60 0 -20 0 11.30 4.10 -1 20 0 15.80 5.10 -1 20 0 14.70 3.50 1 -20 0 12.00 4.50 1 -20 0 17.50 4.40 -2 20 0 10.30 4.70 2 -20 0 3.50 3.90 2 -20 0 1.50 4.00 2 -20 0 16.00 4.50 2 20 -1 17.70 4.60 2 20 -1 12.80 4.30 -2 -20 1 26.80 6.10 -2 -20 1 25.50 6.60 1 20 -1 58.19 7.10 1 20 -1 56.09 7.60 -1 -20 1 62.29 9.00 -1 -20 1 41.30 8.50 0 20 -1 125.59 11.90 0 20 -1 129.89 10.30 0 -20 1 95.29 11.40 0 -20 1 108.19 11.40 1 -20 1 52.79 7.70 1 20 -2 134.99 10.90 1 20 -2 136.59 14.40 -1 -20 2 132.29 12.60 0 -20 2 4.40 3.70 1 -20 2 15.60 4.20 1 -20 2 12.60 3.20 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 65770 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.36643(17) 0.28355(8) 0.26741(15) 0.0709(5) Uani 1 1 d . . . . . O2 O 0.87712(17) 0.39549(10) 0.40518(16) 0.0744(5) Uani 1 1 d . . . . . N1 N 0.62187(19) 0.34059(9) 0.33063(14) 0.0488(4) Uani 1 1 d . . . . . C1 C 0.3729(2) 0.42668(11) 0.29872(15) 0.0454(4) Uani 1 1 d . . . . . C2 C 0.4750(2) 0.49561(10) 0.33613(14) 0.0427(4) Uani 1 1 d . . . . . C3 C 0.4003(3) 0.57380(11) 0.33705(16) 0.0517(5) Uani 1 1 d . . . . . C4 C 0.2253(3) 0.58034(13) 0.29963(19) 0.0637(6) Uani 1 1 d . . . . . H4 H 0.174763 0.631309 0.298596 0.076 Uiso 1 1 calc R U . . . C5 C 0.1297(3) 0.51304(15) 0.2651(2) 0.0687(6) Uani 1 1 d . . . . . H5 H 0.014273 0.518352 0.241390 0.082 Uiso 1 1 calc R U . . . C6 C 0.2030(2) 0.43539(13) 0.26472(19) 0.0591(5) Uani 1 1 d . . . . . H6 H 0.135854 0.389759 0.241313 0.071 Uiso 1 1 calc R U . . . C7 C 0.4485(2) 0.34513(11) 0.29728(16) 0.0486(5) Uani 1 1 d . . . . . C8 C 0.7277(2) 0.40644(11) 0.37272(17) 0.0499(5) Uani 1 1 d . . . . . C9 C 0.6492(2) 0.48739(10) 0.37413(15) 0.0460(4) Uani 1 1 d . . . . . C10 C 0.7468(3) 0.55452(12) 0.41453(18) 0.0588(5) Uani 1 1 d . . . . . H10 H 0.861729 0.548679 0.441586 0.071 Uiso 1 1 calc R U . . . C11 C 0.6729(3) 0.63183(12) 0.4149(2) 0.0672(6) Uani 1 1 d . . . . . H11 H 0.739490 0.677068 0.441942 0.081 Uiso 1 1 calc R U . . . C12 C 0.5056(3) 0.64137(12) 0.37631(19) 0.0635(6) Uani 1 1 d . . . . . H12 H 0.459303 0.693316 0.375691 0.076 Uiso 1 1 calc R U . . . C13 C 0.7018(3) 0.26008(11) 0.32677(18) 0.0563(5) Uani 1 1 d . . . . . H13A H 0.811121 0.267885 0.310019 0.068 Uiso 1 1 calc R U . . . H13B H 0.635280 0.227972 0.261327 0.068 Uiso 1 1 calc R U . . . C14 C 0.7203(3) 0.21369(12) 0.44366(19) 0.0599(5) Uani 1 1 d . . . . . H14A H 0.610979 0.195915 0.451891 0.072 Uiso 1 1 calc R U . . . H14B H 0.765661 0.249966 0.510727 0.072 Uiso 1 1 calc R U . . . C15 C 0.8334(3) 0.13948(12) 0.4504(2) 0.0623(6) Uani 1 1 d . . . . . H15A H 0.804774 0.110095 0.374209 0.075 Uiso 1 1 calc R U . . . H15B H 0.815056 0.103059 0.513498 0.075 Uiso 1 1 calc R U . . . C16 C 1.0185(3) 0.16361(13) 0.4768(2) 0.0660(6) Uani 1 1 d . . . . . H16A H 1.038560 0.193984 0.408098 0.079 Uiso 1 1 calc R U . . . H16B H 1.041794 0.199928 0.546170 0.079 Uiso 1 1 calc R U . . . C17 C 1.1380(3) 0.09343(14) 0.5015(2) 0.0685(6) Uani 1 1 d . . . . . H17A H 1.118569 0.062630 0.569999 0.082 Uiso 1 1 calc R U . . . H17B H 1.116907 0.057318 0.431872 0.082 Uiso 1 1 calc R U . . . C18 C 1.3159(3) 0.12029(18) 0.5278(3) 0.0884(8) Uani 1 1 d . . . . . H18A H 1.334226 0.153616 0.462490 0.133 Uiso 1 1 calc R U . . . H18B H 1.387187 0.073154 0.536436 0.133 Uiso 1 1 calc R U . . . H18C H 1.340642 0.151375 0.601505 0.133 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 O1 0.0620(9) 0.0442(8) 0.0967(12) -0.0102(7) -0.0021(8) -0.0071(6) O2 0.0421(8) 0.0693(10) 0.1074(12) -0.0041(9) 0.0084(8) 0.0016(7) N1 0.0476(8) 0.0387(8) 0.0577(9) -0.0022(6) 0.0071(7) 0.0052(6) C1 0.0459(9) 0.0425(9) 0.0457(9) 0.0015(7) 0.0059(7) 0.0026(7) C2 0.0512(10) 0.0387(9) 0.0382(8) 0.0023(7) 0.0104(7) 0.0012(7) C3 0.0702(13) 0.0433(10) 0.0437(10) 0.0041(8) 0.0171(9) 0.0083(9) C4 0.0748(14) 0.0547(12) 0.0628(12) 0.0077(9) 0.0182(10) 0.0253(11) C5 0.0537(12) 0.0750(15) 0.0745(14) 0.0075(11) 0.0087(10) 0.0207(11) C6 0.0475(10) 0.0583(12) 0.0658(12) 0.0011(10) 0.0013(9) 0.0029(9) C7 0.0491(10) 0.0415(9) 0.0512(10) -0.0018(8) 0.0034(8) -0.0017(8) C8 0.0447(10) 0.0488(10) 0.0553(11) 0.0011(8) 0.0096(8) -0.0015(8) C9 0.0506(10) 0.0420(9) 0.0454(9) 0.0005(7) 0.0110(8) -0.0041(7) C10 0.0604(12) 0.0537(11) 0.0619(12) -0.0017(9) 0.0135(9) -0.0146(9) C11 0.0928(17) 0.0441(11) 0.0679(13) -0.0073(9) 0.0249(12) -0.0195(11) C12 0.0963(18) 0.0372(10) 0.0616(12) -0.0007(8) 0.0274(12) 0.0016(10) C13 0.0598(11) 0.0464(10) 0.0611(11) -0.0020(9) 0.0106(9) 0.0125(9) C14 0.0579(12) 0.0536(11) 0.0710(13) 0.0085(9) 0.0206(10) 0.0089(9) C15 0.0641(13) 0.0477(11) 0.0751(14) 0.0113(10) 0.0160(10) 0.0097(9) C16 0.0662(13) 0.0536(12) 0.0795(15) 0.0044(10) 0.0194(11) 0.0029(10) C17 0.0653(13) 0.0633(13) 0.0725(14) 0.0053(11) 0.0068(10) 0.0071(10) C18 0.0640(15) 0.0943(19) 0.0992(19) -0.0070(15) 0.0024(13) 0.0050(13) 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' 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 C7 N1 C8 124.86(15) . . ? C7 N1 C13 118.38(15) . . ? C8 N1 C13 116.71(15) . . ? C6 C1 C2 120.05(17) . . ? C6 C1 C7 119.85(17) . . ? C2 C1 C7 120.10(16) . . ? C9 C2 C1 120.74(15) . . ? C9 C2 C3 119.78(16) . . ? C1 C2 C3 119.47(17) . . ? C4 C3 C12 123.14(18) . . ? C4 C3 C2 118.72(18) . . ? C12 C3 C2 118.14(18) . . ? C5 C4 C3 120.69(18) . . ? C4 C5 C6 120.81(19) . . ? C1 C6 C5 120.3(2) . . ? O1 C7 N1 120.07(16) . . ? O1 C7 C1 122.86(17) . . ? N1 C7 C1 117.06(15) . . ? O2 C8 N1 119.93(17) . . ? O2 C8 C9 123.05(17) . . ? N1 C8 C9 117.02(15) . . ? C10 C9 C2 120.19(17) . . ? C10 C9 C8 119.72(17) . . ? C2 C9 C8 120.08(15) . . ? C9 C10 C11 119.9(2) . . ? C12 C11 C10 120.81(19) . . ? C11 C12 C3 121.11(19) . . ? N1 C13 C14 112.25(16) . . ? C13 C14 C15 112.52(17) . . ? C14 C15 C16 111.95(17) . . ? C17 C16 C15 114.83(18) . . ? C18 C17 C16 112.6(2) . . ? 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 O1 C7 1.217(2) . ? O2 C8 1.213(2) . ? N1 C7 1.392(2) . ? N1 C8 1.399(2) . ? N1 C13 1.476(2) . ? C1 C6 1.370(3) . ? C1 C2 1.412(2) . ? C1 C7 1.473(2) . ? C2 C9 1.406(2) . ? C2 C3 1.419(2) . ? C3 C4 1.410(3) . ? C3 C12 1.412(3) . ? C4 C5 1.357(3) . ? C5 C6 1.406(3) . ? C8 C9 1.474(3) . ? C9 C10 1.375(2) . ? C10 C11 1.403(3) . ? C11 C12 1.355(3) . ? C13 C14 1.506(3) . ? C14 C15 1.521(3) . ? C15 C16 1.535(3) . ? C16 C17 1.495(3) . ? C17 C18 1.491(3) . ?