#------------------------------------------------------------------------------ #$Date: 2025-02-07 03:14:43 +0200 (Fri, 07 Feb 2025) $ #$Revision: 297626 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573858.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_1573858 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 'C14 H11 N O2' _chemical_formula_weight 225.24 _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 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 96.935(5) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 7.0702(13) _cell_length_b 18.754(4) _cell_length_c 16.522(3) _cell_measurement_reflns_used 7574 _cell_measurement_temperature 297(2) _cell_measurement_theta_max 26.27 _cell_measurement_theta_min 3.10 _cell_volume 2174.7(7) _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 0.996 _diffrn_measured_fraction_theta_max 0.996 _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 0.0531 _diffrn_reflns_av_unetI/netI 0.0257 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 18987 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 3.099 _exptl_absorpt_coefficient_mu 0.093 _exptl_absorpt_correction_type none _exptl_crystal_colour 'LIGHT GREEN' _exptl_crystal_density_diffrn 1.376 _exptl_crystal_description BLOCK _exptl_crystal_F_000 944 _refine_diff_density_max 0.136 _refine_diff_density_min -0.208 _refine_diff_density_rms 0.044 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.339 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 155 _refine_ls_number_reflns 1914 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.339 _refine_ls_R_factor_all 0.0788 _refine_ls_R_factor_gt 0.0546 _refine_ls_shift/su_max 0.010 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1631 _refine_ls_wR_factor_ref 0.1948 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1364 _reflns_number_total 1914 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nr00163c2.cif _cod_data_source_block test1_0m_a _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1573858 _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_0m_a.res in C2/c test1_0m_a.res created by SHELXL-2018/3 at 11:59:10 on 03-Aug-2022 CELL 0.71073 7.0702 18.7539 16.5218 90.000 96.935 90.000 ZERR 8.000 0.0013 0.0035 0.0031 0.000 0.005 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H N O UNIT 112 88 8 16 OMIT -3 50 REM Old TITL test1_0m in C2/c REM SHELXT solution in C2/c: R1 0.218, Rweak 0.008, Alpha 0.074 REM 0.879 for 71 systematic absences, Orientation as input REM Formula found by SHELXT: C14 N O2 L.S. 10 ACTA BOND FMAP 2 PLAN 20 TEMP 23.850 WGHT 0.100000 FVAR 0.54091 O001 4 0.749302 0.488781 0.771961 11.00000 0.09254 0.05539 = 0.06112 -0.00727 0.00653 -0.00076 O002 4 0.616911 0.365196 0.536960 11.00000 0.11398 0.09868 = 0.04179 -0.00419 0.00331 -0.01062 N003 3 0.674769 0.426515 0.655112 11.00000 0.05827 0.05237 = 0.04269 0.00457 0.00652 -0.00214 C004 1 0.763740 0.363144 0.783479 11.00000 0.03903 0.05763 = 0.04558 0.00293 0.00900 -0.00119 C005 1 0.743120 0.298036 0.741433 11.00000 0.03965 0.04954 = 0.05251 0.00313 0.01360 -0.00252 C006 1 0.694881 0.296004 0.656367 11.00000 0.04732 0.05583 = 0.05805 -0.00832 0.01426 -0.00905 C007 1 0.731301 0.430882 0.738551 11.00000 0.04898 0.05423 = 0.04478 -0.00160 0.00880 -0.00078 C008 1 0.659344 0.363229 0.610386 11.00000 0.05764 0.06831 = 0.04431 -0.00585 0.00951 -0.00906 C009 1 0.773693 0.233237 0.785314 11.00000 0.04924 0.05914 = 0.08090 0.01266 0.01949 0.00223 C00A 1 0.631112 0.493736 0.610610 11.00000 0.07961 0.06619 = 0.05370 0.01404 0.00527 0.00307 AFIX 23 H00A 2 0.582618 0.528091 0.646857 11.00000 -1.20000 H00B 2 0.532252 0.485165 0.565644 11.00000 -1.20000 AFIX 0 C00B 1 0.811512 0.364525 0.866365 11.00000 0.05591 0.07474 = 0.04666 0.00308 0.00700 0.00077 AFIX 43 H00C 2 0.824621 0.407919 0.893710 11.00000 -1.20000 AFIX 0 C00C 1 0.681027 0.232197 0.615906 11.00000 0.06872 0.06792 = 0.07623 -0.01892 0.02007 -0.01714 AFIX 43 H00D 2 0.651309 0.231408 0.559523 11.00000 -1.20000 AFIX 0 C00D 1 0.802269 0.524253 0.578194 11.00000 0.10339 0.07657 = 0.08510 0.02329 0.02786 -0.00628 AFIX 137 H00E 2 0.902717 0.530610 0.622157 11.00000 -1.50000 H00F 2 0.770030 0.569485 0.553020 11.00000 -1.50000 H00G 2 0.843961 0.492260 0.538590 11.00000 -1.50000 AFIX 0 C00E 1 0.823039 0.237115 0.870463 11.00000 0.06327 0.07776 = 0.08398 0.03434 0.01646 0.00861 AFIX 43 H00H 2 0.844047 0.195222 0.900316 11.00000 -1.20000 AFIX 0 C00F 1 0.754083 0.168873 0.741164 11.00000 0.07106 0.05021 = 0.12304 0.00777 0.02945 -0.00217 AFIX 43 H00I 2 0.770833 0.125812 0.769025 11.00000 -1.20000 AFIX 0 C00G 1 0.711248 0.168328 0.658798 11.00000 0.07962 0.05604 = 0.12232 -0.02449 0.02966 -0.01615 AFIX 43 H00J 2 0.702019 0.125179 0.630859 11.00000 -1.20000 AFIX 0 C00H 1 0.840496 0.300787 0.909742 11.00000 0.06746 0.09993 = 0.05575 0.02229 0.00435 0.00300 AFIX 43 H00K 2 0.872032 0.301956 0.966027 11.00000 -1.20000 AFIX 0 HKLF 4 REM test1_0m_a.res in C2/c REM wR2 = 0.194807, GooF = S = 1.33852, Restrained GooF = 1.33852 for all data REM R1 = 0.054576 for 1364 Fo > 4sig(Fo) and 0.078828 for all 1914 data REM 155 parameters refined using 0 restraints END WGHT 0.0802 0.9358 REM Highest difference peak 0.136, deepest hole -0.208, 1-sigma level 0.044 Q1 1 0.6532 0.3312 0.7764 11.00000 0.05 0.14 Q2 1 0.7912 0.3014 0.6826 11.00000 0.05 0.13 Q3 1 0.7550 0.4898 0.9022 11.00000 0.05 0.12 Q4 1 0.8745 0.4673 0.7552 11.00000 0.05 0.12 Q5 1 0.8483 0.4387 0.9008 11.00000 0.05 0.12 Q6 1 0.8406 0.4000 0.7613 11.00000 0.05 0.12 Q7 1 0.7212 0.1261 0.5786 11.00000 0.05 0.12 Q8 1 0.9508 0.3373 0.9796 11.00000 0.05 0.12 Q9 1 0.6454 0.0600 0.6856 11.00000 0.05 0.11 Q10 1 0.8258 0.0768 0.6759 11.00000 0.05 0.11 Q11 1 0.9266 0.4856 0.9216 11.00000 0.05 0.11 Q12 1 0.6924 0.2134 0.9202 11.00000 0.05 0.11 Q13 1 0.8123 0.0598 0.7464 11.00000 0.05 0.11 Q14 1 0.7713 0.4826 0.9413 11.00000 0.05 0.11 Q15 1 0.9043 0.4451 0.8624 11.00000 0.05 0.11 Q16 1 0.8412 0.3287 0.7592 11.00000 0.05 0.11 Q17 1 0.7730 0.1947 0.9602 11.00000 0.05 0.11 Q18 1 0.7467 0.5425 0.8338 11.00000 0.05 0.10 Q19 1 0.8587 0.5594 0.7655 11.00000 0.05 0.10 Q20 1 0.7098 0.4757 0.8442 11.00000 0.05 0.10 ; _shelx_res_checksum 86908 _shelx_hkl_file ; 4 0 0 473.35 27.20 4 0 0 530.05 26.00 4 0 0 505.75 25.90 4 0 0 499.85 27.40 4 0 0 495.55 27.60 4 0 0 491.95 27.20 -4 0 0 508.65 25.30 -4 0 0 486.05 27.60 -4 0 0 451.95 27.90 4 0 0 539.45 26.30 4 0 0 518.85 25.30 6 0 0 4.60 2.80 6 0 0 6.80 2.30 6 0 0 7.90 3.30 -6 0 0 10.60 3.20 -6 0 0 5.50 2.10 -8 0 0 6.80 3.00 8 0 0 0.70 2.70 8 0 0 -4.80 3.10 1 -1 0 884.61 45.10 -1 -1 0 986.50 44.70 -1 -1 0 1046.40 44.50 1 -1 0 1009.00 44.10 1 -1 0 996.70 44.00 -1 -1 0 1027.80 43.70 -1 -1 0 898.91 44.70 1 -1 0 1056.09 44.50 -1 -1 0 1060.39 44.70 1 -1 0 992.50 44.30 1 -1 0 1010.50 45.10 1 -1 0 1005.30 44.20 -1 1 0 1061.29 44.00 -1 1 0 1014.30 45.20 -1 1 0 1079.39 44.00 -1 1 0 1013.60 44.50 -1 1 0 991.30 44.10 1 1 0 1050.99 44.50 1 1 0 1023.70 44.90 -1 1 0 897.51 45.20 -1 1 0 977.20 44.40 1 1 0 981.20 44.70 1 1 0 916.71 44.70 1 1 0 1008.20 44.60 3 -1 0 182.38 10.40 -3 -1 0 181.88 10.50 -3 -1 0 172.48 11.60 3 -1 0 174.38 10.40 -3 -1 0 182.28 10.70 3 -1 0 189.78 9.30 3 -1 0 176.28 11.90 3 -1 0 179.88 9.90 3 -1 0 169.08 11.60 3 -1 0 176.58 11.80 3 -1 0 178.08 9.30 3 -1 0 170.48 10.50 3 1 0 170.68 10.60 -3 1 0 175.48 11.90 3 1 0 188.78 10.50 3 1 0 171.28 11.40 3 1 0 165.38 11.40 3 1 0 167.68 11.20 3 1 0 195.78 10.80 3 1 0 169.58 11.20 -3 1 0 189.48 10.10 -3 1 0 186.18 11.00 -5 -1 0 22.20 5.70 5 -1 0 29.00 5.70 5 -1 0 27.90 3.80 5 -1 0 26.00 3.90 -5 -1 0 32.60 4.60 -5 -1 0 23.80 5.40 -5 -1 0 30.80 4.30 5 -1 0 32.90 4.10 5 -1 0 31.80 4.90 -5 1 0 25.50 5.40 5 1 0 26.70 5.10 5 1 0 25.60 3.90 5 1 0 29.20 4.50 5 1 0 32.40 5.90 -5 1 0 23.50 5.40 -5 1 0 37.50 4.00 5 1 0 32.70 4.20 7 -1 0 18.30 6.60 7 -1 0 6.90 3.60 -7 -1 0 15.20 3.90 -7 -1 0 10.70 5.20 7 -1 0 9.00 2.90 -7 1 0 11.60 5.40 7 1 0 10.80 4.40 7 1 0 12.50 4.00 7 1 0 4.00 3.10 7 1 0 5.10 2.70 -2 -2 0 1080.49 55.49 2 -2 0 1189.48 54.49 -2 -2 0 1309.77 55.99 2 -2 0 1268.77 54.89 2 -2 0 1267.67 54.59 2 -2 0 1200.18 56.39 2 -2 0 1144.99 55.99 2 -2 0 1252.37 54.09 2 -2 0 1261.87 53.99 -2 -2 0 1293.57 55.19 2 -2 0 1260.07 56.39 -2 -2 0 1126.39 55.29 2 2 0 1260.87 53.29 -2 2 0 1086.19 56.39 -2 2 0 1239.88 55.09 2 2 0 1225.98 55.39 2 2 0 1145.69 55.39 2 2 0 1276.97 54.99 2 2 0 1204.18 55.79 -2 2 0 1267.37 54.89 -2 2 0 1221.38 53.79 2 2 0 1170.68 55.09 -2 2 0 1229.38 56.49 2 2 0 1098.59 54.99 2 2 0 1294.67 53.39 4 -2 0 15.40 3.10 -4 -2 0 19.40 3.00 4 -2 0 18.10 2.50 4 -2 0 14.00 3.70 -4 -2 0 17.80 4.00 4 -2 0 17.20 2.90 4 -2 0 16.00 2.00 4 -2 0 15.20 3.70 4 -2 0 14.00 2.70 -4 -2 0 13.90 3.10 -4 -2 0 20.30 4.40 4 -2 0 17.00 4.10 4 -2 0 17.20 2.30 4 2 0 12.30 3.30 4 2 0 16.80 3.80 4 2 0 20.00 4.00 4 2 0 15.90 3.10 -4 2 0 17.50 2.50 -4 2 0 15.20 4.40 -4 2 0 12.20 2.80 -4 2 0 17.50 4.10 -4 2 0 19.80 1.50 4 2 0 18.80 3.80 4 2 0 16.40 2.40 -6 -2 0 11.00 4.00 6 -2 0 10.20 4.10 6 -2 0 11.50 2.80 6 -2 0 17.20 4.70 6 -2 0 16.40 3.40 6 2 0 13.70 4.00 6 2 0 15.80 3.30 -6 2 0 10.40 4.40 6 2 0 13.60 4.30 6 2 0 18.60 4.80 -6 2 0 13.20 4.70 8 -2 0 3.60 3.90 8 -2 0 1.00 3.50 8 2 0 3.30 3.90 -8 2 0 -2.00 4.30 8 2 0 4.50 1.80 -1 -3 0 3.80 0.90 -1 -3 0 3.40 0.80 1 -3 0 4.00 1.10 1 -3 0 1.50 0.80 1 -3 0 2.90 1.00 1 -3 0 2.30 0.60 -1 -3 0 2.50 0.60 -1 -3 0 1.90 0.80 -1 -3 0 2.50 0.70 1 -3 0 3.30 0.50 -1 3 0 2.70 1.00 -1 3 0 2.60 0.50 -1 3 0 3.00 1.10 -1 3 0 2.30 1.00 1 3 0 2.30 0.50 1 3 0 2.60 0.70 1 3 0 2.20 0.60 -1 3 0 6.10 1.90 1 3 0 1.40 0.70 1 3 0 4.90 1.10 1 3 0 1.90 0.70 -3 -3 0 6.00 1.70 3 -3 0 5.30 1.20 3 -3 0 4.10 1.30 3 -3 0 4.60 1.10 3 -3 0 4.20 1.50 -3 -3 0 5.70 1.90 -3 -3 0 4.00 1.40 3 -3 0 5.00 1.20 3 -3 0 3.90 1.60 3 -3 0 3.40 1.40 3 -3 0 2.80 1.30 -3 3 0 2.80 1.30 -3 3 0 5.40 1.20 3 3 0 6.20 1.30 3 3 0 3.70 1.60 3 3 0 3.80 1.70 3 3 0 4.10 1.50 3 3 0 6.50 0.90 3 3 0 4.40 1.60 3 3 0 5.30 0.90 -3 3 0 2.30 1.60 -3 3 0 6.70 2.00 -5 -3 0 10.20 2.40 -5 -3 0 4.40 2.00 5 -3 0 7.30 2.20 5 -3 0 11.10 2.50 5 -3 0 5.00 1.50 5 -3 0 7.50 2.20 5 -3 0 3.80 2.80 5 -3 0 7.10 1.50 5 3 0 10.40 2.20 -5 3 0 5.90 2.40 5 3 0 8.30 2.90 -5 3 0 6.90 2.10 5 3 0 3.30 2.20 5 3 0 7.70 2.90 -5 3 0 9.30 3.30 7 -3 0 -2.20 1.80 -7 -3 0 -0.40 2.20 7 -3 0 0.00 1.70 7 -3 0 -0.50 2.60 7 3 0 -0.20 2.30 7 3 0 2.10 2.50 7 3 0 -2.50 2.30 -7 3 0 1.20 3.70 0 -4 0 1028.30 44.30 0 -4 0 905.51 44.10 0 -4 0 1088.59 43.50 0 -4 0 964.20 43.10 0 4 0 1037.30 44.60 0 4 0 865.01 43.50 0 4 0 998.60 44.00 0 4 0 942.01 43.50 0 4 0 1004.20 43.50 0 4 0 916.91 43.30 -2 -4 0 290.47 16.60 2 -4 0 308.57 17.80 2 -4 0 317.57 16.20 2 -4 0 327.57 17.80 -2 -4 0 335.57 16.80 -2 -4 0 332.67 16.10 -2 -4 0 328.17 15.80 2 -4 0 325.77 15.20 2 -4 0 343.47 16.80 -2 -4 0 311.87 15.40 2 -4 0 325.97 16.90 -2 4 0 329.07 18.10 -2 4 0 316.77 18.30 2 4 0 337.17 17.10 -2 4 0 339.77 15.50 2 4 0 335.37 16.60 -2 4 0 333.07 16.70 -2 4 0 335.77 16.10 2 4 0 328.77 15.50 2 4 0 328.47 16.60 -2 4 0 317.37 17.40 2 4 0 328.27 15.80 4 -4 0 38.70 5.10 4 -4 0 34.20 4.30 4 -4 0 41.00 5.60 -4 -4 0 37.20 4.60 -4 -4 0 44.70 4.80 4 -4 0 38.60 5.60 4 -4 0 39.40 3.50 4 -4 0 44.40 3.90 4 -4 0 38.20 4.20 4 -4 0 40.90 3.60 4 -4 0 38.10 4.20 -4 4 0 39.60 4.40 -4 4 0 37.20 5.60 4 4 0 38.80 4.30 4 4 0 40.20 4.80 4 4 0 43.80 5.20 -4 4 0 39.50 6.10 4 4 0 41.20 5.00 -4 4 0 39.50 3.10 4 4 0 38.30 4.80 -4 4 0 47.60 4.80 6 -4 0 0.70 2.30 -6 -4 0 2.00 1.90 6 -4 0 1.40 0.80 -6 -4 0 -1.10 2.20 -6 4 0 -3.10 2.60 6 4 0 2.10 1.20 6 4 0 -0.90 1.60 6 4 0 3.40 2.30 -6 4 0 2.10 4.10 8 -4 0 -3.40 2.50 8 -4 0 -2.60 5.40 -8 4 0 2.70 3.40 8 4 0 1.90 2.90 1 -5 0 113.99 7.30 1 -5 0 117.79 6.00 1 -5 0 108.09 7.20 -1 -5 0 99.79 5.50 -1 -5 0 117.79 6.70 -1 -5 0 107.39 6.30 1 -5 0 112.19 7.20 -1 -5 0 120.69 7.20 1 -5 0 108.29 7.30 1 -5 0 110.19 6.40 -1 5 0 108.19 7.40 -1 5 0 114.99 6.90 1 5 0 123.09 5.20 -1 5 0 114.89 7.80 1 5 0 120.89 6.20 1 5 0 121.19 7.10 1 5 0 113.69 6.80 -1 5 0 113.49 6.60 -1 5 0 108.69 7.50 -1 5 0 116.59 5.90 1 5 0 111.69 6.60 -3 -5 0 121.09 8.90 3 -5 0 131.39 7.00 3 -5 0 119.19 9.80 -3 -5 0 132.59 7.10 3 -5 0 127.79 8.90 -3 -5 0 126.49 8.80 3 -5 0 127.89 7.10 3 -5 0 132.89 8.40 -3 -5 0 141.09 7.60 3 -5 0 124.39 8.10 3 5 0 125.39 9.40 3 5 0 110.39 7.90 3 5 0 134.39 8.70 3 5 0 131.99 7.50 -3 5 0 131.89 10.90 3 5 0 135.39 8.70 -3 5 0 131.49 7.50 -3 5 0 131.19 9.40 -3 5 0 132.69 8.90 3 5 0 126.39 7.10 -3 5 0 131.99 10.40 3 5 0 125.29 8.60 -5 -5 0 4.10 1.60 5 -5 0 -0.30 1.20 5 -5 0 2.70 1.60 -5 -5 0 0.90 1.50 5 -5 0 0.50 1.00 5 -5 0 2.30 0.70 5 -5 0 -1.20 1.70 5 -5 0 -0.50 0.70 -5 5 0 3.10 1.30 -5 5 0 -1.10 1.70 5 5 0 1.40 1.50 5 5 0 -1.90 1.50 5 5 0 -1.40 1.20 5 5 0 2.90 1.40 -7 -5 0 15.20 4.70 7 -5 0 8.30 4.50 7 -5 0 14.60 3.00 7 -5 0 10.20 2.80 -7 5 0 7.70 4.50 -7 5 0 5.40 4.60 7 5 0 4.70 3.10 0 -6 0 2319.97 102.89 0 -6 0 2415.76 101.29 0 6 0 2368.76 101.89 0 6 0 2128.89 103.39 -2 -6 0 300.27 16.30 -2 -6 0 307.47 15.20 2 -6 0 304.07 17.20 2 -6 0 303.97 15.60 2 -6 0 310.67 14.30 -2 -6 0 287.77 15.80 -2 -6 0 289.17 14.70 2 -6 0 330.37 16.70 2 -6 0 322.47 17.10 2 -6 0 286.17 17.00 -2 -6 0 317.77 16.00 -2 6 0 316.97 16.10 -2 6 0 288.97 15.80 2 6 0 313.57 15.90 2 6 0 330.17 15.60 -2 6 0 308.37 14.60 2 6 0 270.67 14.90 2 6 0 315.57 16.20 2 6 0 309.57 15.30 2 6 0 295.37 14.40 -2 6 0 313.57 17.80 -2 6 0 281.07 17.60 4 -6 0 35.30 3.10 -4 -6 0 40.30 3.60 -4 -6 0 28.10 4.60 4 -6 0 37.70 4.20 -4 -6 0 29.50 4.30 -4 -6 0 37.30 3.50 4 -6 0 34.20 4.70 4 -6 0 35.00 6.40 -4 -6 0 38.30 5.10 4 -6 0 38.00 3.00 4 6 0 35.20 4.30 -4 6 0 38.40 4.70 4 6 0 37.20 4.50 4 6 0 38.40 4.90 4 6 0 38.00 3.60 4 6 0 36.70 3.10 -4 6 0 32.70 6.30 4 6 0 36.80 4.20 -4 6 0 34.90 6.70 4 6 0 38.20 4.30 6 -6 0 57.39 5.80 -6 -6 0 41.50 6.30 -6 -6 0 49.70 6.20 6 -6 0 39.10 5.30 6 -6 0 41.30 8.10 -6 6 0 51.39 8.20 6 6 0 59.69 6.70 6 6 0 53.49 7.00 -6 6 0 59.69 8.90 6 6 0 42.30 6.20 -8 -6 0 14.90 5.50 8 -6 0 15.00 5.50 8 -6 0 22.40 4.90 8 -6 0 16.50 3.40 8 6 0 11.40 5.10 -8 6 0 17.30 6.30 8 6 0 14.70 3.60 1 -7 0 144.79 9.10 1 -7 0 124.39 8.50 -1 -7 0 140.79 7.70 1 -7 0 139.99 9.20 -1 -7 0 136.09 8.80 1 -7 0 132.39 8.40 1 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42.20 5.80 2 -12 0 45.40 6.50 2 12 0 47.60 6.20 -2 12 0 52.69 7.00 -2 12 0 42.80 6.10 -2 12 0 33.50 6.30 2 12 0 53.89 4.70 2 12 0 44.90 5.90 -2 12 0 50.99 5.10 4 -12 0 18.90 5.90 4 -12 0 6.80 2.20 4 -12 0 10.90 4.40 -4 -12 0 10.30 3.70 -4 -12 0 7.70 3.00 4 12 0 12.20 3.80 4 12 0 11.50 2.50 -4 12 0 4.50 3.30 -4 12 0 8.10 4.00 6 -12 0 0.50 1.50 6 -12 0 0.80 3.60 -6 -12 0 -3.30 1.80 6 -12 0 3.00 3.60 -6 -12 0 -2.50 3.10 -6 12 0 4.60 4.30 6 12 0 3.70 1.40 -6 12 0 -4.40 2.70 6 12 0 0.80 2.70 -1 -13 0 58.69 7.00 1 -13 0 51.79 4.70 -1 -13 0 38.30 5.20 1 -13 0 49.00 5.30 1 -13 0 51.09 5.40 -1 -13 0 55.59 6.40 1 -13 0 52.49 6.70 1 -13 0 47.70 4.80 1 -13 0 44.30 5.20 -1 -13 0 50.99 5.10 1 13 0 54.29 7.10 -1 13 0 52.29 7.50 -1 13 0 48.30 5.50 -1 13 0 47.10 6.00 1 13 0 43.50 4.80 -3 -13 0 90.69 9.20 3 -13 0 76.89 9.20 3 -13 0 114.89 10.40 -3 -13 0 100.09 9.90 3 -13 0 92.49 7.80 -3 13 0 85.79 10.00 -3 13 0 90.09 10.20 3 13 0 103.39 10.10 3 13 0 114.69 7.40 5 -13 0 4.60 2.20 -5 -13 0 6.60 3.60 5 -13 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8.10 5 9 -5 64.39 5.90 3 -9 -5 913.01 43.30 3 -9 -5 843.32 47.30 -3 -9 5 939.01 43.70 -3 -9 5 899.71 43.10 -3 -9 5 868.61 43.70 3 -9 -5 800.62 49.40 3 -9 -5 937.11 47.90 3 -9 -5 885.51 46.20 3 9 -5 1002.00 42.40 -3 9 5 971.80 47.60 3 9 -5 913.91 42.10 3 9 -5 960.30 44.00 3 9 -5 861.21 43.40 -3 9 5 953.70 48.40 3 9 -5 912.61 44.80 -3 9 5 913.91 42.70 -3 9 5 827.42 47.30 1 -9 -5 1813.02 82.59 -1 -9 5 1903.01 82.79 -1 -9 5 1769.32 82.19 1 -9 -5 1856.91 83.69 1 -9 -5 1699.53 83.19 -1 -9 5 1893.91 83.79 -1 -9 5 1919.51 84.19 1 -9 -5 1703.13 84.29 -1 -9 5 1675.13 83.09 -1 -9 5 1902.31 85.09 1 -9 -5 2001.50 88.19 1 -9 -5 1843.32 87.59 1 -9 -5 1866.41 84.39 -1 9 5 1756.52 82.79 1 9 -5 1909.21 82.89 1 9 -5 1836.12 84.79 -1 9 5 1809.42 84.49 1 9 -5 1867.11 81.69 -1 9 5 2046.00 89.19 1 9 -5 1837.92 83.99 -1 9 5 1686.23 83.59 1 -9 5 64.49 5.00 -1 -9 -5 65.79 7.20 1 -9 5 56.49 6.00 1 -9 5 56.49 5.90 -1 -9 -5 52.29 7.00 1 -9 5 59.29 4.80 -1 -9 -5 61.39 5.80 1 -9 5 67.49 5.90 -1 -9 -5 56.29 6.50 1 -9 5 61.99 5.00 1 9 5 53.89 3.90 -1 9 -5 60.29 5.90 1 9 5 57.69 7.20 1 9 5 52.69 4.30 -1 9 -5 58.79 5.40 -1 9 -5 53.79 5.60 1 9 5 57.89 6.40 -1 9 -5 53.49 7.60 1 9 5 55.49 5.60 -1 9 -5 63.39 5.60 3 -9 5 39.70 4.10 3 -9 5 34.50 4.60 -3 -9 -5 40.20 4.20 -3 -9 -5 35.30 5.40 3 -9 5 40.70 4.90 3 9 5 45.80 3.10 -3 9 -5 39.70 5.80 3 9 5 37.50 3.40 3 9 5 38.00 5.50 3 9 5 36.50 4.60 -3 9 -5 39.30 6.00 5 -9 5 7.70 3.10 -5 -9 -5 8.00 3.70 5 -9 5 7.40 3.00 -5 -9 -5 7.50 3.30 -5 9 -5 4.00 3.40 5 9 5 9.10 4.60 5 9 5 8.10 2.90 -5 9 -5 6.70 4.10 -7 -9 -5 1.80 4.40 7 -9 5 6.00 4.00 -7 -9 -5 1.60 3.30 7 -9 5 7.10 5.20 7 9 5 10.10 4.40 -7 9 -5 14.40 4.90 7 9 5 3.50 3.70 -7 9 -5 9.00 3.70 -6 -10 5 -0.40 1.70 6 -10 -5 9.60 3.80 6 -10 -5 4.30 4.00 6 10 -5 1.60 1.50 -6 10 5 -0.30 2.70 6 10 -5 -1.30 1.80 4 -10 -5 32.20 4.20 4 -10 -5 49.70 7.30 4 -10 -5 43.40 6.40 -4 -10 5 33.10 4.70 4 10 -5 47.90 5.40 4 10 -5 39.90 4.20 -4 10 5 41.70 6.10 4 10 -5 39.00 4.50 -2 -10 5 14.30 3.20 2 -10 -5 17.90 3.60 2 -10 -5 16.60 5.20 2 -10 -5 18.40 3.60 -2 -10 5 13.90 3.00 2 -10 -5 18.80 2.10 2 -10 -5 18.20 3.60 -2 -10 5 14.10 3.20 -2 -10 5 23.10 2.90 -2 -10 5 25.10 4.60 2 -10 -5 11.20 3.20 2 -10 -5 22.60 3.50 -2 10 5 18.10 4.10 2 10 -5 13.90 2.80 -2 10 5 21.70 3.30 2 10 -5 13.40 3.50 2 10 -5 15.20 1.90 -2 10 5 13.40 2.10 2 10 -5 20.40 2.20 -2 10 5 12.10 4.90 -2 10 5 14.80 2.60 -2 10 5 17.60 2.30 0 -10 -5 161.38 12.90 0 -10 -5 153.88 10.30 0 -10 5 189.08 11.80 0 -10 -5 174.48 9.50 0 -10 5 192.48 11.30 0 -10 5 191.38 11.20 0 -10 -5 165.88 11.10 0 -10 5 186.48 10.10 0 -10 5 172.38 10.70 0 -10 -5 176.38 12.30 0 -10 5 169.58 12.00 0 -10 -5 175.08 13.70 0 10 5 184.58 13.30 0 10 5 190.98 11.20 0 10 -5 172.58 10.40 0 10 5 157.78 10.90 0 10 5 174.18 10.30 0 10 5 174.78 14.50 0 10 -5 166.98 11.00 0 10 -5 151.28 11.10 0 10 -5 185.38 11.20 2 -10 5 25.70 3.20 -2 -10 -5 37.10 7.30 2 -10 5 23.30 4.40 2 -10 5 25.60 3.60 -2 -10 -5 27.00 2.80 2 -10 5 20.60 3.70 -2 -10 -5 24.10 4.70 -2 -10 -5 19.10 4.00 -2 10 -5 26.80 3.80 2 10 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45.70 9.70 -4 -16 5 20.40 6.00 -4 16 5 35.00 7.70 4 16 -5 34.10 5.20 4 16 -5 38.20 7.20 2 -16 -5 17.00 4.50 2 -16 -5 5.20 2.80 -2 -16 5 7.30 3.20 -2 -16 5 10.40 3.50 2 16 -5 3.40 3.30 2 16 -5 7.80 2.40 -2 16 5 2.30 2.90 0 -16 -5 -1.90 1.10 0 -16 -5 -2.20 1.90 0 -16 5 2.40 1.30 0 -16 5 -2.00 0.90 0 16 5 -2.80 1.60 0 16 -5 -0.80 1.90 0 16 -5 -4.60 2.20 2 -16 5 37.90 5.50 -2 -16 -5 50.39 6.80 2 -16 5 43.30 5.80 2 -16 5 38.50 7.60 -2 -16 -5 54.39 8.00 -2 16 -5 43.00 6.40 -2 16 -5 37.10 7.20 -4 -16 -5 88.39 10.90 4 -16 5 89.69 8.80 -4 -16 -5 92.39 11.00 4 -16 5 119.99 16.70 4 16 5 96.49 12.70 -4 16 -5 80.49 10.50 -4 16 -5 76.59 10.60 5 -17 -5 10.30 2.90 5 -17 -5 12.10 5.50 -5 -17 5 6.20 4.50 5 -17 -5 8.90 8.80 5 17 -5 15.20 5.00 -5 17 5 2.20 4.40 5 17 -5 11.60 3.00 3 -17 -5 5.30 3.70 -3 -17 5 7.60 3.20 -3 -17 5 6.70 3.60 3 -17 -5 3.70 2.30 3 17 -5 5.10 2.60 3 17 -5 2.00 2.60 -3 17 5 1.90 3.80 -1 -17 5 16.30 4.20 1 -17 -5 17.40 5.50 1 17 -5 15.80 4.20 -1 17 5 21.50 5.20 1 17 -5 13.90 5.20 -1 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32.90 5.00 -1 -3 10 33.60 4.10 -1 -3 10 41.70 3.90 1 -3 -10 27.20 3.10 -1 3 10 31.80 3.90 -1 3 10 23.00 4.90 1 3 -10 41.80 5.30 1 3 -10 34.60 3.40 -1 3 10 35.70 4.30 1 3 -10 31.30 5.00 1 3 -10 38.00 3.80 -1 3 10 33.70 6.50 -1 3 10 34.80 4.00 -1 -3 -10 315.67 15.80 1 -3 10 317.97 18.90 -1 -3 -10 306.57 13.80 -1 -3 -10 277.97 19.20 -1 -3 -10 293.87 18.80 1 -3 10 267.37 18.50 1 -3 10 270.77 17.70 1 -3 10 331.27 18.40 1 -3 10 311.97 21.70 1 -3 10 306.07 15.50 -1 -3 -10 267.37 13.60 -1 -3 -10 320.97 19.00 1 3 10 295.47 18.00 -1 3 -10 310.37 16.40 1 3 10 294.47 19.30 -1 3 -10 303.07 18.00 -1 3 -10 303.67 16.10 -1 3 -10 268.47 18.60 1 3 10 297.77 18.40 1 3 10 278.07 18.80 1 3 10 293.77 16.00 3 -3 10 23.90 5.00 3 -3 10 21.10 4.60 3 -3 10 23.80 4.70 -3 -3 -10 15.50 4.70 -3 -3 -10 24.70 3.70 -3 3 -10 20.00 4.60 3 3 10 23.70 5.60 3 3 10 22.80 4.70 -3 3 -10 21.20 4.20 3 3 10 12.50 3.90 -5 -3 -10 5.60 3.40 5 -3 10 0.20 2.00 -5 -3 -10 0.20 3.40 5 -3 10 4.80 2.00 5 -3 10 2.60 2.10 5 3 10 3.40 2.90 5 3 10 5.10 1.90 5 3 10 6.10 2.30 -5 3 -10 1.80 3.30 7 -3 10 3.20 2.80 7 -3 10 2.70 1.40 -7 3 -10 7.60 4.00 7 3 10 3.50 3.00 8 -4 -10 7.70 3.40 8 4 -10 -0.90 1.80 6 -4 -10 7.90 4.30 -6 -4 10 2.20 2.30 6 -4 -10 6.80 4.30 6 -4 -10 4.60 4.10 -6 4 10 1.50 3.50 6 4 -10 7.20 2.60 6 4 -10 5.80 2.70 4 -4 -10 52.59 7.20 -4 -4 10 52.39 5.70 4 -4 -10 74.99 8.10 4 -4 -10 55.49 8.20 4 4 -10 56.99 6.70 -4 4 10 62.29 8.20 4 4 -10 65.09 6.60 4 4 -10 65.89 6.70 2 -4 -10 10.70 2.20 -2 -4 10 12.70 2.80 -2 -4 10 14.50 1.80 2 -4 -10 15.30 3.10 2 -4 -10 11.00 3.10 -2 -4 10 10.60 2.90 2 -4 -10 14.10 3.30 -2 -4 10 10.70 2.80 2 -4 -10 15.20 4.30 2 -4 -10 8.90 3.70 -2 -4 10 12.50 2.90 -2 -4 10 15.50 2.40 -2 4 10 15.80 5.00 2 4 -10 14.50 2.50 2 4 -10 12.10 2.70 2 4 -10 19.80 4.60 -2 4 10 15.30 2.30 2 4 -10 11.60 3.80 -2 4 10 11.00 2.20 -2 4 10 9.20 3.50 2 4 -10 10.60 2.50 0 -4 10 131.29 9.60 0 -4 -10 154.18 9.00 0 -4 -10 129.89 11.40 0 -4 -10 161.68 9.30 0 -4 10 126.09 11.10 0 -4 -10 157.18 12.20 0 -4 -10 157.18 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34.10 7.00 5 5 -10 36.00 5.60 -5 5 10 35.40 7.70 5 5 -10 36.20 5.30 5 5 -10 26.50 5.70 3 -5 -10 30.10 2.80 3 -5 -10 17.90 4.80 3 -5 -10 24.20 4.60 -3 -5 10 28.20 3.90 3 -5 -10 31.50 7.20 3 -5 -10 25.90 5.20 3 5 -10 31.00 3.80 3 5 -10 28.40 4.30 -3 5 10 20.50 4.80 3 5 -10 22.50 5.10 1 -5 -10 2.10 1.40 1 -5 -10 5.30 2.50 -1 -5 10 7.70 2.70 -1 -5 10 4.20 1.80 1 -5 -10 3.20 1.20 1 -5 -10 4.00 1.60 -1 -5 10 3.30 1.60 -1 -5 10 2.90 1.90 1 -5 -10 5.50 1.60 1 -5 -10 0.30 2.00 -1 -5 10 6.40 1.50 -1 5 10 2.40 2.00 -1 5 10 8.90 3.00 -1 5 10 3.40 1.60 1 5 -10 2.40 1.10 1 5 -10 8.10 2.70 -1 5 10 5.10 1.90 1 5 -10 4.50 1.50 1 5 -10 3.20 2.00 -1 5 10 1.50 1.40 1 5 -10 3.30 2.40 -1 -5 -10 23.50 4.90 1 -5 10 18.70 4.80 1 -5 10 23.40 4.90 1 -5 10 21.40 4.30 -1 -5 -10 26.30 5.00 1 -5 10 27.90 3.00 -1 -5 -10 26.60 2.90 1 -5 10 24.70 3.70 -1 5 -10 30.10 6.10 -1 5 -10 18.10 3.50 1 5 10 26.90 6.00 1 5 10 29.40 6.10 1 5 10 24.10 3.20 -1 5 -10 28.40 3.50 -1 5 -10 29.60 4.10 1 5 10 31.70 4.80 3 -5 10 3.60 2.40 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0.70 0.70 0 -6 -10 2.20 0.80 0 -6 -10 1.20 1.10 0 -6 10 1.80 1.20 0 6 10 1.90 1.50 0 6 -10 1.80 1.50 0 6 10 0.10 1.90 0 6 10 -1.10 2.10 0 6 -10 2.50 1.80 0 6 10 3.00 1.40 0 6 -10 1.10 0.70 0 6 -10 0.40 1.00 0 6 -10 1.70 1.70 2 -6 10 0.20 1.30 2 -6 10 0.70 1.40 -2 -6 -10 0.10 1.10 2 -6 10 1.50 1.50 2 -6 10 1.20 1.80 -2 -6 -10 -0.70 1.70 2 6 10 2.40 2.10 -2 6 -10 1.80 1.90 -2 6 -10 0.90 1.70 2 6 10 2.10 0.80 2 6 10 0.10 1.40 4 -6 10 25.00 5.80 -4 -6 -10 30.80 7.10 4 -6 10 31.10 5.60 4 -6 10 24.90 4.80 4 6 10 30.00 7.20 -4 6 -10 24.80 6.00 -4 6 -10 33.90 6.30 4 6 10 31.50 6.60 4 6 10 31.10 6.90 6 -6 10 9.00 3.60 6 -6 10 14.40 3.70 -6 -6 -10 23.10 6.70 6 -6 10 8.70 4.40 6 6 10 14.80 2.90 6 6 10 6.90 5.10 -6 6 -10 14.90 5.50 6 6 10 15.80 5.00 7 -7 -10 20.50 6.00 7 -7 -10 14.10 5.90 7 7 -10 22.70 5.50 -7 7 10 28.20 7.90 7 7 -10 23.70 5.30 5 -7 -10 5.40 3.40 5 -7 -10 4.70 3.40 5 -7 -10 11.40 5.70 5 7 -10 7.70 3.60 -5 7 10 6.00 3.30 5 7 -10 5.00 2.70 5 7 -10 8.20 3.30 3 -7 -10 1.60 1.70 3 -7 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267.07 21.20 5 -7 10 249.78 17.40 5 7 10 279.37 17.00 5 7 10 241.28 20.20 5 7 10 269.27 22.20 -5 7 -10 277.97 20.50 -5 7 -10 217.58 19.30 6 -8 -10 -4.80 3.30 6 -8 -10 -1.20 2.90 -6 -8 10 -0.10 2.20 6 -8 -10 -4.00 4.10 -6 8 10 -1.70 2.70 6 8 -10 -1.10 1.40 6 8 -10 -0.10 2.60 4 -8 -10 13.90 4.20 4 -8 -10 21.00 6.30 -4 -8 10 17.70 4.00 4 -8 -10 17.10 5.00 -4 8 10 16.80 5.30 4 8 -10 18.80 4.00 4 8 -10 21.80 4.60 4 8 -10 16.60 3.70 -2 -8 10 5.20 2.80 2 -8 -10 7.00 2.30 2 -8 -10 2.10 1.80 -2 -8 10 2.60 1.60 2 -8 -10 9.30 2.90 -2 -8 10 5.40 1.70 2 -8 -10 4.00 3.50 2 8 -10 5.60 1.90 2 8 -10 5.00 1.90 -2 8 10 -0.50 2.80 -2 8 10 7.70 1.60 -2 8 10 4.70 1.50 -2 8 10 4.50 2.40 2 8 -10 7.30 3.30 0 -8 10 402.96 21.60 0 -8 -10 434.76 25.70 0 -8 -10 432.66 20.60 0 -8 10 399.76 23.50 0 -8 10 387.96 22.20 0 -8 -10 418.36 23.80 0 8 -10 399.26 24.50 0 8 10 379.36 25.90 0 8 -10 401.36 21.50 0 8 -10 396.46 21.10 0 8 10 372.36 21.80 0 8 10 389.86 22.80 0 8 -10 418.16 23.20 2 -8 10 1046.10 49.50 -2 -8 -10 1054.29 46.70 2 -8 10 983.40 49.50 2 -8 10 943.01 49.40 -2 -8 -10 1006.90 52.19 2 8 10 1082.39 53.49 2 8 10 994.00 51.89 -2 8 -10 904.21 49.00 -4 -8 -10 174.68 15.60 -4 -8 -10 167.98 14.40 4 -8 10 159.48 12.20 4 -8 10 156.68 13.20 4 -8 10 159.88 11.60 -4 8 -10 134.99 13.30 -4 8 -10 154.08 14.40 4 8 10 150.68 12.80 4 8 10 163.38 14.90 -6 -8 -10 4.50 3.40 6 -8 10 1.00 2.20 6 -8 10 -3.50 1.80 6 8 10 3.40 2.90 -6 8 -10 0.60 5.40 6 8 10 0.70 1.70 6 8 10 4.60 3.50 -7 -9 10 1.70 2.90 7 -9 -10 4.70 4.20 7 -9 -10 -2.40 2.60 7 -9 -10 11.50 4.80 7 9 -10 4.00 2.20 7 9 -10 -2.70 2.10 -7 9 10 -4.60 3.10 5 -9 -10 8.60 3.90 5 -9 -10 8.50 4.10 5 9 -10 18.10 4.50 -5 9 10 3.90 3.80 5 9 -10 7.20 2.60 5 9 -10 11.90 3.10 3 -9 -10 28.00 5.50 -3 -9 10 24.60 4.80 3 -9 -10 22.90 4.30 3 -9 -10 17.80 4.40 3 9 -10 27.80 4.40 3 9 -10 27.90 3.70 3 9 -10 32.20 4.60 -3 9 10 21.80 5.20 1 -9 -10 11.00 3.20 -1 -9 10 8.10 3.00 1 -9 -10 5.10 2.40 1 -9 -10 2.50 3.20 -1 -9 10 7.40 2.10 1 -9 -10 6.10 2.10 -1 -9 10 6.80 2.90 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1.90 0 -6 16 6.50 2.70 0 -6 -16 2.80 2.00 0 -6 -16 1.20 2.00 0 -6 16 3.20 1.80 0 6 16 9.10 5.40 0 6 -16 3.50 2.10 0 6 -16 2.50 2.10 0 6 16 1.20 2.80 -2 -6 -16 1.80 2.80 2 -6 16 7.90 4.00 2 -6 16 8.70 3.10 2 -6 16 14.60 3.30 2 6 16 8.20 5.10 2 6 16 20.60 7.30 2 6 16 4.10 3.70 -2 6 -16 13.20 3.10 4 -6 16 -2.40 3.10 4 -6 16 -1.60 2.30 -4 -6 -16 2.70 3.10 4 -6 16 -2.40 2.70 -4 6 -16 7.70 2.50 4 6 16 -2.70 2.30 4 6 16 10.00 3.20 4 6 16 -3.00 2.80 -5 -7 16 103.89 10.80 5 -7 -16 116.19 12.00 5 -7 -16 124.39 17.50 5 7 -16 112.49 11.10 5 7 -16 133.29 11.50 5 7 -16 131.69 12.80 -3 -7 16 64.49 7.50 3 -7 -16 79.89 8.70 3 7 -16 83.09 7.80 3 7 -16 84.59 7.70 1 -7 -16 1.30 2.10 -1 -7 16 5.40 1.90 -1 7 16 9.30 3.10 1 7 -16 2.70 2.20 1 7 -16 1.40 1.90 -1 -7 -16 0.40 2.20 1 -7 16 5.40 3.10 1 -7 16 -2.40 2.70 1 -7 16 4.50 2.50 -1 -7 -16 -2.40 1.90 1 7 16 8.50 3.40 1 7 16 4.10 1.70 1 7 16 -1.50 2.20 -1 7 -16 1.50 1.90 3 -7 16 23.30 5.90 3 -7 16 10.50 5.00 3 -7 16 14.10 4.60 -3 -7 -16 10.10 4.10 3 7 16 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7.60 2.90 -2 8 -17 13.40 2.50 2 8 17 11.00 4.50 2 8 17 6.10 4.50 2 8 17 17.00 8.10 3 -9 -17 6.80 3.60 -3 -9 17 3.20 2.70 3 9 -17 9.50 2.90 3 9 -17 1.20 1.90 1 -9 -17 6.30 2.50 -1 -9 17 -2.10 3.00 1 9 -17 3.20 3.10 1 9 -17 6.20 2.90 1 -9 17 4.10 2.50 1 -9 17 5.60 3.20 -1 -9 -17 4.40 4.00 -1 9 -17 3.70 2.60 1 9 17 2.60 7.20 1 9 17 7.00 3.30 -4 -10 17 2.20 2.50 4 -10 -17 6.20 3.20 4 10 -17 6.10 2.20 4 10 -17 5.30 2.30 -2 -10 17 4.60 3.00 2 10 -17 5.00 3.00 2 10 -17 5.60 2.90 0 -10 17 19.00 5.00 0 -10 -17 21.30 6.20 0 10 -17 18.00 4.40 0 10 -17 20.20 4.40 0 10 17 12.90 5.10 -2 -10 -17 4.50 3.00 2 -10 17 2.20 3.10 -2 10 -17 0.80 2.50 2 10 17 5.90 3.80 -3 -11 17 7.50 3.10 3 -11 -17 17.20 4.80 3 11 -17 9.50 3.00 3 11 -17 8.00 3.10 -1 -11 17 -2.00 1.50 1 11 -17 3.30 3.40 1 11 -17 0.10 2.30 -1 -11 -17 4.90 2.30 1 -11 17 -1.80 2.20 1 -11 17 -1.20 3.40 -1 11 -17 3.00 2.60 1 11 17 0.20 7.80 -2 -12 17 -1.00 2.10 2 12 -17 1.60 2.50 2 12 -17 1.30 1.70 0 -12 -17 3.00 3.40 0 12 -17 4.80 3.40 0 12 -17 0.00 3.00 1 13 -17 18.50 4.90 1 13 -17 20.60 4.60 4 0 -18 6.80 3.40 2 0 -18 60.49 7.20 -2 0 18 77.19 8.20 0 0 -18 9.20 3.30 0 0 18 6.50 3.10 2 0 18 5.50 3.90 5 -1 -18 35.80 10.20 5 1 -18 14.50 5.10 5 1 -18 21.90 10.50 5 1 -18 27.70 7.80 3 -1 -18 60.09 7.10 -3 -1 18 53.39 6.60 -3 1 18 71.29 6.70 3 1 -18 57.59 6.70 -1 -1 18 -1.40 1.30 1 -1 -18 0.30 1.80 1 1 -18 0.00 1.80 -1 1 18 0.20 2.00 1 -1 18 11.30 4.80 1 -1 18 22.70 4.50 -1 -1 -18 25.10 3.80 1 -1 18 24.40 6.00 1 1 18 24.10 5.00 1 1 18 23.90 5.60 1 1 18 17.10 4.80 -1 1 -18 18.60 4.70 3 -1 18 4.10 2.20 3 -1 18 8.80 4.40 3 -1 18 9.20 2.80 -3 -1 -18 3.00 2.90 3 1 18 3.40 3.20 3 1 18 4.40 4.00 3 1 18 -0.80 3.60 4 -2 -18 -2.70 2.50 4 2 -18 -0.50 2.60 4 2 -18 -2.90 1.90 2 -2 -18 1.30 2.80 -2 -2 18 1.80 1.90 2 2 -18 0.60 1.80 -2 2 18 2.10 3.20 0 -2 18 12.80 4.30 0 -2 -18 8.00 3.00 0 2 -18 6.90 3.10 0 2 18 7.50 5.50 0 2 18 3.90 3.10 -2 -2 -18 0.00 1.90 2 -2 18 -0.10 2.90 2 -2 18 1.20 3.40 -2 2 -18 -0.30 2.70 2 2 18 3.00 3.70 2 2 18 4.80 3.70 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3.40 4.50 1 5 18 4.40 4.70 -4 -6 18 -2.90 2.40 4 6 -18 -1.50 1.70 4 6 -18 -4.50 2.40 -2 -6 18 1.10 2.80 2 6 -18 -0.70 1.30 0 -6 -18 -4.00 1.80 0 -6 18 -2.20 2.50 0 6 18 4.20 2.10 0 6 -18 2.20 2.00 -2 -6 -18 2.10 2.80 2 -6 18 0.60 2.60 2 -6 18 2.30 3.30 2 -6 18 6.70 4.80 -2 6 -18 2.40 2.60 2 6 18 2.10 4.10 2 6 18 -0.60 4.40 3 -7 -18 2.80 2.40 -3 -7 18 5.50 2.80 3 7 -18 6.50 3.20 3 7 -18 5.60 3.10 -1 -7 18 0.80 2.80 1 -7 -18 -0.50 2.50 1 7 -18 1.20 1.70 -1 -7 -18 5.10 3.60 1 -7 18 12.80 4.00 1 7 18 9.20 8.60 2 -8 -18 9.80 4.00 -2 -8 18 9.00 3.30 2 8 -18 10.00 3.20 0 -8 18 25.20 5.70 0 8 -18 34.50 6.30 0 8 18 30.20 6.90 2 -8 18 25.10 6.30 -2 -8 -18 22.60 5.20 2 -8 18 12.90 4.70 2 8 18 16.10 7.00 2 8 18 36.60 9.30 2 8 18 35.20 8.00 -2 8 -18 18.10 5.50 -3 -9 18 3.40 2.70 3 -9 -18 4.10 3.70 3 9 -18 3.60 2.20 3 9 -18 2.20 3.00 -1 -9 18 3.70 2.00 1 9 -18 3.20 2.30 1 -9 18 -0.20 3.10 1 9 18 9.70 5.40 -1 9 -18 4.50 3.20 1 9 18 2.00 9.80 -2 -10 18 -2.00 1.60 2 10 -18 -4.70 2.90 2 10 -18 -0.60 2.00 0 -10 18 -2.00 1.90 0 10 -18 0.70 1.90 0 10 18 5.00 2.80 -1 -11 18 0.20 1.80 1 11 -18 0.00 2.40 4 0 -19 1.40 2.60 -2 0 19 1.00 3.00 2 0 -19 -1.10 2.30 0 0 -19 0.20 1.80 0 0 19 3.00 5.90 2 0 19 -5.00 4.60 2 0 19 7.80 4.40 2 0 19 -2.60 2.90 -3 -1 19 13.00 3.10 3 1 -19 12.70 3.30 -1 -1 19 5.70 3.20 1 -1 -19 1.80 2.60 -1 1 19 6.10 2.90 1 1 -19 5.70 2.70 -1 -1 -19 3.20 2.20 1 -1 19 3.10 2.30 1 -1 19 -8.50 4.10 -1 1 -19 -0.30 2.30 1 1 19 -5.20 5.30 1 1 19 0.50 1.90 4 -2 -19 8.60 4.50 -2 -2 19 0.10 2.10 2 -2 -19 -2.20 2.40 2 2 -19 -0.40 2.30 -2 2 19 2.20 3.40 0 -2 -19 11.60 2.90 0 -2 19 7.30 3.50 0 2 19 12.00 3.70 0 2 -19 6.20 3.10 2 -2 19 -4.50 4.10 2 -2 19 7.90 4.50 -2 2 -19 0.80 2.80 2 2 19 2.60 2.90 2 2 19 4.20 3.80 3 -3 -19 2.20 3.30 -3 -3 19 1.40 2.30 3 3 -19 0.60 1.80 -1 -3 19 7.20 4.80 -1 3 19 8.10 3.30 1 3 -19 8.10 2.00 -1 -3 -19 0.80 2.50 1 -3 19 4.80 2.00 1 -3 19 1.70 5.20 1 3 19 5.10 3.50 1 3 19 -0.50 5.80 4 -4 -19 2.00 2.30 4 4 -19 -1.20 2.70 2 -4 -19 4.90 2.50 -2 -4 19 4.00 6.30 2 4 -19 1.80 2.60 0 -4 -19 0.80 2.10 0 -4 19 2.10 3.00 0 4 -19 -1.10 2.40 0 4 19 1.20 3.10 2 -4 19 1.50 2.20 2 -4 19 8.40 3.30 2 4 19 8.60 4.60 2 4 19 -1.80 2.40 -2 4 -19 1.40 2.70 3 -5 -19 2.20 3.20 -1 -5 19 0.80 1.70 1 -5 -19 1.50 1.70 -1 5 19 -0.30 2.00 1 -5 19 -1.30 2.30 -1 -5 -19 1.30 2.70 -1 -5 -19 -2.90 4.30 -1 5 -19 2.40 2.40 1 5 19 -6.50 2.90 1 5 19 -1.80 5.30 -2 -6 19 1.30 2.20 2 -6 -19 10.80 3.10 0 -6 19 3.70 3.20 0 -6 -19 12.90 2.50 0 6 19 11.40 4.90 0 6 -19 8.80 2.90 3 -7 -19 2.00 2.10 -3 -7 19 -1.30 1.60 1 -7 -19 0.20 1.90 -1 -7 19 -0.60 2.40 1 7 -19 2.90 1.90 1 -7 19 8.20 2.70 1 7 19 7.00 7.50 -1 7 -19 3.90 3.10 1 7 19 2.10 1.90 -2 -8 19 2.90 3.50 2 -8 -19 1.10 2.70 2 8 -19 4.30 2.40 0 -8 19 7.40 3.70 0 8 19 3.20 6.50 -1 -9 19 5.00 2.90 1 9 -19 9.30 4.40 2 0 -20 2.80 2.60 -2 0 20 1.50 3.80 0 0 -20 0.80 1.70 0 0 20 3.80 3.10 -3 -1 20 5.00 3.30 3 1 -20 3.00 2.50 -1 -1 20 8.80 3.60 1 1 -20 9.70 2.90 1 -1 20 3.30 2.80 -1 1 -20 5.60 2.30 1 1 20 13.00 6.30 -2 -2 20 11.80 3.30 2 -2 -20 12.70 3.60 -2 2 20 21.60 4.80 2 2 -20 7.50 3.00 0 -2 -20 2.70 1.80 0 -2 20 -3.60 2.30 0 2 -20 0.60 1.60 0 2 20 4.00 3.60 -1 -3 20 -0.30 2.00 1 -3 -20 0.90 2.30 2 -4 -20 12.00 3.70 -2 -4 20 18.70 3.60 2 4 -20 23.50 6.90 0 -4 -20 1.00 2.60 0 -4 20 -2.80 2.40 0 4 20 2.50 2.20 0 4 -20 -3.00 2.10 -1 -5 20 2.90 3.20 1 -5 -20 6.40 2.50 1 5 -20 3.80 3.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 86062 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_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 O001 O 0.7493(2) 0.48878(7) 0.77196(8) 0.0699(5) Uani 1 1 d . . . . . O002 O 0.6169(2) 0.36520(8) 0.53696(8) 0.0853(6) Uani 1 1 d . . . . . N003 N 0.6748(2) 0.42652(7) 0.65511(8) 0.0511(5) Uani 1 1 d . . . . . C004 C 0.7637(2) 0.36314(9) 0.78348(10) 0.0471(5) Uani 1 1 d . . . . . C005 C 0.7431(2) 0.29804(9) 0.74143(11) 0.0466(5) Uani 1 1 d . . . . . C006 C 0.6949(2) 0.29600(10) 0.65637(11) 0.0531(5) Uani 1 1 d . . . . . C007 C 0.7313(2) 0.43088(10) 0.73855(11) 0.0491(5) Uani 1 1 d . . . . . C008 C 0.6593(3) 0.36323(10) 0.61039(11) 0.0565(6) Uani 1 1 d . . . . . C009 C 0.7737(3) 0.23324(11) 0.78531(13) 0.0621(6) Uani 1 1 d . . . . . C00A C 0.6311(3) 0.49374(10) 0.61061(13) 0.0667(6) Uani 1 1 d . . . . . H00A H 0.582618 0.528091 0.646857 0.080 Uiso 1 1 calc R U . . . H00B H 0.532252 0.485165 0.565644 0.080 Uiso 1 1 calc R U . . . C00B C 0.8115(3) 0.36452(11) 0.86636(12) 0.0590(6) Uani 1 1 d . . . . . H00C H 0.824621 0.407919 0.893710 0.071 Uiso 1 1 calc R U . . . C00C C 0.6810(3) 0.23220(11) 0.61591(14) 0.0700(6) Uani 1 1 d . . . . . H00D H 0.651309 0.231408 0.559523 0.084 Uiso 1 1 calc R U . . . C00D C 0.8023(3) 0.52425(12) 0.57819(15) 0.0870(7) Uani 1 1 d . . . . . H00E H 0.902717 0.530610 0.622157 0.131 Uiso 1 1 calc R U . . . H00F H 0.770030 0.569485 0.553020 0.131 Uiso 1 1 calc R U . . . H00G H 0.843961 0.492260 0.538590 0.131 Uiso 1 1 calc R U . . . C00E C 0.8230(3) 0.23712(13) 0.87046(14) 0.0744(7) Uani 1 1 d . . . . . H00H H 0.844047 0.195222 0.900316 0.089 Uiso 1 1 calc R U . . . C00F C 0.7541(3) 0.16887(11) 0.74116(18) 0.0800(7) Uani 1 1 d . . . . . H00I H 0.770833 0.125812 0.769025 0.096 Uiso 1 1 calc R U . . . C00G C 0.7112(3) 0.16833(12) 0.65880(19) 0.0846(8) Uani 1 1 d . . . . . H00J H 0.702019 0.125179 0.630859 0.101 Uiso 1 1 calc R U . . . C00H C 0.8405(3) 0.30079(13) 0.90974(13) 0.0746(7) Uani 1 1 d . . . . . H00K H 0.872032 0.301956 0.966027 0.090 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 O001 0.0925(11) 0.0554(9) 0.0611(9) -0.0073(7) 0.0065(7) -0.0008(7) O002 0.1140(12) 0.0987(12) 0.0418(9) -0.0042(7) 0.0033(8) -0.0106(9) N003 0.0583(10) 0.0524(10) 0.0427(9) 0.0046(6) 0.0065(7) -0.0021(7) C004 0.0390(9) 0.0576(12) 0.0456(11) 0.0029(8) 0.0090(7) -0.0012(7) C005 0.0396(10) 0.0495(12) 0.0525(11) 0.0031(8) 0.0136(8) -0.0025(7) C006 0.0473(10) 0.0558(12) 0.0580(12) -0.0083(9) 0.0143(8) -0.0091(8) C007 0.0490(11) 0.0542(12) 0.0448(10) -0.0016(8) 0.0088(8) -0.0008(8) C008 0.0576(11) 0.0683(13) 0.0443(11) -0.0058(9) 0.0095(8) -0.0091(9) C009 0.0492(11) 0.0591(13) 0.0809(14) 0.0127(10) 0.0195(9) 0.0022(8) C00A 0.0796(14) 0.0662(13) 0.0537(11) 0.0140(9) 0.0053(10) 0.0031(11) C00B 0.0559(11) 0.0747(14) 0.0467(11) 0.0031(9) 0.0070(8) 0.0008(9) C00C 0.0687(13) 0.0679(15) 0.0762(14) -0.0189(11) 0.0201(10) -0.0171(10) C00D 0.1034(18) 0.0766(15) 0.0851(16) 0.0233(11) 0.0279(13) -0.0063(12) C00E 0.0633(13) 0.0778(17) 0.0840(16) 0.0343(13) 0.0165(10) 0.0086(11) C00F 0.0711(15) 0.0502(14) 0.123(2) 0.0078(13) 0.0295(14) -0.0022(10) C00G 0.0796(15) 0.0560(15) 0.122(2) -0.0245(14) 0.0297(14) -0.0161(11) C00H 0.0675(13) 0.0999(18) 0.0557(13) 0.0223(12) 0.0044(10) 0.0030(12) 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 C007 N003 C008 124.74(15) . . ? C007 N003 C00A 117.53(14) . . ? C008 N003 C00A 117.73(15) . . ? C00B C004 C005 120.62(16) . . ? C00B C004 C007 119.41(16) . . ? C005 C004 C007 119.97(16) . . ? C004 C005 C006 121.09(16) . . ? C004 C005 C009 119.48(17) . . ? C006 C005 C009 119.43(17) . . ? C00C C006 C005 120.42(18) . . ? C00C C006 C008 119.82(18) . . ? C005 C006 C008 119.76(16) . . ? O001 C007 N003 120.24(16) . . ? O001 C007 C004 122.57(16) . . ? N003 C007 C004 117.18(15) . . ? O002 C008 N003 119.81(17) . . ? O002 C008 C006 123.06(16) . . ? N003 C008 C006 117.12(16) . . ? C00F C009 C00E 123.92(19) . . ? C00F C009 C005 118.0(2) . . ? C00E C009 C005 118.03(19) . . ? N003 C00A C00D 112.12(17) . . ? C004 C00B C00H 120.00(18) . . ? C006 C00C C00G 120.3(2) . . ? C00H C00E C009 121.31(18) . . ? C00G C00F C009 121.4(2) . . ? C00F C00G C00C 120.3(2) . . ? C00E C00H C00B 120.56(19) . . ? 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 O001 C007 1.2178(19) . ? O002 C008 1.215(2) . ? N003 C007 1.391(2) . ? N003 C008 1.395(2) . ? N003 C00A 1.473(2) . ? C004 C00B 1.371(2) . ? C004 C005 1.404(2) . ? C004 C007 1.475(2) . ? C005 C006 1.406(3) . ? C005 C009 1.418(3) . ? C006 C00C 1.368(3) . ? C006 C008 1.478(3) . ? C009 C00F 1.409(3) . ? C009 C00E 1.410(3) . ? C00A C00D 1.495(3) . ? C00B C00H 1.396(3) . ? C00C C00G 1.395(3) . ? C00E C00H 1.358(3) . ? C00F C00G 1.358(3) . ?