#------------------------------------------------------------------------------ #$Date: 2024-10-01 03:11:03 +0300 (Tue, 01 Oct 2024) $ #$Revision: 294946 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572724.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_1572724 loop_ _publ_author_name 'Yan, Xiaosheng' 'Weng, Peimin' 'Cao, Jinlian' 'Lin, Kexin' 'Qi, Yuanwei' 'Wu, Xin' 'Jiang, Yun-Bao' _publ_section_title ; Simultaneous formation of helical and sheet-like assemblies from short azapeptides enables spontaneous resolution ; _journal_name_full Nanoscale _journal_paper_doi 10.1039/D4NR02872D _journal_year 2024 _chemical_absolute_configuration rmad _chemical_formula_moiety 'C17 H17 I N4 O2 S' _chemical_formula_sum 'C17 H17 I N4 O2 S' _chemical_formula_weight 468.30 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_block_doi 10.5517/ccdc.csd.cc2527wd _audit_creation_date 2020-04-17 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _audit_update_record ; 2020-04-21 deposited with the CCDC. 2024-09-30 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.65680(10) _cell_length_b 16.8731(4) _cell_length_c 22.9659(6) _cell_measurement_reflns_used 3991 _cell_measurement_temperature 99.9(7) _cell_measurement_theta_max 77.0270 _cell_measurement_theta_min 3.2390 _cell_volume 1804.54(7) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 99.9(7) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.939 _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0528 _diffrn_reflns_av_unetI/netI 0.0616 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.939 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 6214 _diffrn_reflns_point_group_measured_fraction_full 0.907 _diffrn_reflns_point_group_measured_fraction_max 0.828 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.965 _diffrn_reflns_theta_min 3.250 _exptl_absorpt_coefficient_mu 15.186 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.69135 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.724 _exptl_crystal_description block _exptl_crystal_F_000 928 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.16 _refine_diff_density_max 1.666 _refine_diff_density_min -1.114 _refine_diff_density_rms 0.171 _refine_ls_abs_structure_details ; Flack x determined using 944 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.013(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.145 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 227 _refine_ls_number_reflns 3149 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.145 _refine_ls_R_factor_all 0.0449 _refine_ls_R_factor_gt 0.0377 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+9.3880P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0930 _refine_ls_wR_factor_ref 0.1190 _reflns_Friedel_coverage 0.492 _reflns_Friedel_fraction_full 0.775 _reflns_Friedel_fraction_max 0.666 _reflns_number_gt 2978 _reflns_number_total 3149 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4nr02872d2.cif _cod_data_source_block exp_8447 _cod_database_code 1572724 _shelx_shelxl_version_number 2014/8 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C00D(H00D) 2.b Aromatic/amide H refined with riding coordinates: N005(H005), N006(H006), N007(H007), N008(H008), C00B(H00B), C00E(H00E), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00M(H00M), C00O(H00O), C00P(H00P) 2.c Idealised Me refined as rotating group: C00L(H00A,H00C,H00F) ; _shelx_res_file ; exp_8447.res created by SHELXL-2014/8 TITL exp_8447_a.res in P2(1)2(1)2(1) REM Old TITL exp_8447 in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.158, Rweak 0.052, Alpha 0.012, Orientation as input REM Flack x = 0.120 ( 0.009 ) from Parsons' quotients REM Formula found by SHELXT: C17 N4 O2 S I CELL 1.54184 4.6568 16.8731 22.9659 90 90 90 ZERR 4 0.0001 0.0004 0.0006 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H I N O S UNIT 68 68 4 16 8 4 L.S. 10 PLAN 20 BOND $H list 4 fmap 2 ACTA REM REM REM WGHT 0.041000 9.388000 FVAR 0.36262 I001 3 0.969741 0.096327 0.445166 11.00000 0.02565 0.01685 = 0.02042 0.00424 -0.00108 0.00339 S002 6 0.513113 0.755779 0.339760 11.00000 0.02686 0.01498 = 0.02062 -0.00022 -0.00096 -0.00542 O003 5 0.489856 0.531457 0.246929 11.00000 0.00971 0.01688 = 0.02179 0.00059 -0.00079 -0.00216 O004 5 0.231180 0.440594 0.356631 11.00000 0.02698 0.01109 = 0.01952 -0.00656 -0.00182 0.00216 N005 4 0.058451 0.583925 0.270137 11.00000 0.01135 0.01137 = 0.02380 -0.00286 -0.00396 0.00191 AFIX 43 H005 2 -0.123776 0.576566 0.272914 11.00000 -1.20000 AFIX 0 N006 4 0.172530 0.657669 0.283235 11.00000 0.01926 0.01362 = 0.02163 0.00274 -0.00887 0.00451 AFIX 43 H006 2 0.137589 0.696989 0.260485 11.00000 -1.20000 AFIX 0 N007 4 0.348627 0.609195 0.369453 11.00000 0.02185 0.01307 = 0.02110 -0.00336 -0.00571 -0.00621 AFIX 43 H007 2 0.251294 0.567571 0.360648 11.00000 -1.20000 AFIX 0 N008 4 0.248219 0.379608 0.268758 11.00000 0.01263 0.01518 = 0.01642 0.00010 0.00159 0.00308 AFIX 43 H008 2 0.306652 0.340394 0.247977 11.00000 -1.20000 AFIX 0 C009 1 0.506177 0.607717 0.423570 11.00000 0.02542 0.00919 = 0.01612 -0.00021 -0.00351 -0.00650 C00A 1 0.754792 0.191418 0.403287 11.00000 0.02218 0.00629 = 0.01255 -0.00234 0.00191 0.00343 C00B 1 0.423222 0.656775 0.468945 11.00000 0.03036 0.01946 = 0.02236 -0.00158 -0.00139 -0.00716 AFIX 43 H00B 2 0.273157 0.692485 0.463885 11.00000 -1.20000 AFIX 0 C00C 1 0.464702 0.315998 0.351528 11.00000 0.02156 0.01375 = 0.01667 0.00670 0.00262 -0.00672 C00D 1 0.078422 0.444860 0.242892 11.00000 0.01162 0.01093 = 0.02514 0.01074 -0.00017 0.00573 AFIX 13 H00D 2 -0.111486 0.446627 0.261233 11.00000 -1.20000 AFIX 0 C00E 1 0.445689 0.238301 0.329361 11.00000 0.01850 0.01755 = 0.01643 0.00072 -0.00630 0.00253 AFIX 43 H00E 2 0.336549 0.228473 0.296226 11.00000 -1.20000 AFIX 0 C00F 1 0.230798 0.522698 0.252878 11.00000 0.01181 0.02359 = 0.01859 -0.00693 0.00375 0.00152 C00G 1 0.587629 0.176687 0.356405 11.00000 0.02317 0.01478 = 0.02050 -0.00110 0.00083 -0.00429 AFIX 43 H00G 2 0.568372 0.125227 0.342434 11.00000 -1.20000 AFIX 0 C00H 1 0.721814 0.553455 0.429788 11.00000 0.01827 0.02246 = 0.02060 0.01421 -0.00512 -0.00393 AFIX 43 H00H 2 0.774737 0.521456 0.398612 11.00000 -1.20000 AFIX 0 C00I 1 0.307459 0.383902 0.325712 11.00000 0.01749 0.01343 = 0.02212 -0.00251 -0.00185 -0.00137 C00J 1 0.565719 0.652332 0.522163 11.00000 0.03943 0.02654 = 0.01989 0.00250 0.00192 -0.00844 AFIX 43 H00J 2 0.518312 0.686533 0.552430 11.00000 -1.20000 AFIX 0 C00K 1 0.642630 0.328802 0.399813 11.00000 0.02939 0.01230 = 0.01346 -0.00278 -0.00328 0.00020 AFIX 43 H00K 2 0.661549 0.379865 0.414567 11.00000 -1.20000 AFIX 0 C00L 1 0.043971 0.430207 0.177382 11.00000 0.02782 0.02948 = 0.01760 -0.00398 -0.00536 0.00233 AFIX 137 H00A 2 0.229753 0.429287 0.159277 11.00000 -1.50000 H00C 2 -0.069345 0.471888 0.160601 11.00000 -1.50000 H00F 2 -0.050067 0.380269 0.171245 11.00000 -1.50000 AFIX 0 C00M 1 0.790300 0.267669 0.425998 11.00000 0.02991 0.02755 = 0.01559 -0.00100 -0.00475 -0.00083 AFIX 43 H00M 2 0.909718 0.276831 0.457750 11.00000 -1.20000 AFIX 0 C00N 1 0.340789 0.669484 0.331899 11.00000 0.01382 0.01243 = 0.01784 0.00415 0.00351 0.00005 C00O 1 0.780040 0.595843 0.529187 11.00000 0.04083 0.06087 = 0.02252 0.01421 -0.01267 -0.03170 AFIX 43 H00O 2 0.870796 0.590759 0.565065 11.00000 -1.20000 AFIX 0 C00P 1 0.861504 0.546400 0.482999 11.00000 0.02647 0.03318 = 0.03773 0.00975 -0.00498 -0.01555 AFIX 43 H00P 2 1.007280 0.509326 0.487912 11.00000 -1.20000 AFIX 0 HKLF 4 REM exp_8447_a.res in P2(1)2(1)2(1) REM R1 = 0.0377 for 2978 Fo > 4sig(Fo) and 0.0449 for all 3149 data REM 227 parameters refined using 0 restraints END WGHT 0.0409 9.4393 REM Highest difference peak 1.666, deepest hole -1.114, 1-sigma level 0.171 Q1 1 1.1884 0.0990 0.4448 11.00000 0.05 1.67 Q2 1 0.7368 0.0979 0.4435 11.00000 0.05 1.52 Q3 1 0.9805 0.0997 0.3902 11.00000 0.05 0.77 Q4 1 0.9966 0.0992 0.4998 11.00000 0.05 0.72 Q5 1 0.7952 0.0442 0.4420 11.00000 0.05 0.64 Q6 1 0.4980 0.5648 0.5599 11.00000 0.05 0.64 Q7 1 1.2181 0.1213 0.4883 11.00000 0.05 0.62 Q8 1 0.7205 0.1177 0.4881 11.00000 0.05 0.60 Q9 1 0.9904 0.3386 0.5190 11.00000 0.05 0.60 Q10 1 0.9831 0.5983 0.5395 11.00000 0.05 0.60 Q11 1 0.7560 0.0830 0.3973 11.00000 0.05 0.58 Q12 1 0.7239 0.6999 0.3476 11.00000 0.05 0.58 Q13 1 0.2548 0.1001 0.3466 11.00000 0.05 0.58 Q14 1 1.2088 0.0782 0.4878 11.00000 0.05 0.57 Q15 1 0.9744 -0.0003 0.4426 11.00000 0.05 0.57 Q16 1 1.0198 0.4834 0.5532 11.00000 0.05 0.57 Q17 1 0.4909 0.0360 0.3970 11.00000 0.05 0.56 Q18 1 0.7226 0.7602 0.3481 11.00000 0.05 0.55 Q19 1 0.9790 0.4627 0.5102 11.00000 0.05 0.55 Q20 1 0.5040 0.1642 0.3983 11.00000 0.05 0.55 ; _shelx_res_checksum 86236 _shelx_hkl_file ; 0 0 2 269.68 14.92 0 0 3 1.35 2.71 0 0 4 168.00 13.65 0 0 5 2.35 4.37 0 0 6 543.57 34.35 0 0 7 1.15 5.15 0 0 8 1381.82 74.03 0 0 9 -7.73 6.92 0 0 10 9900.91 424.62 0 0 11 6.03 3.68 0 0 11 -1.96 6.20 0 0 12 151.73 23.15 0 0 12 164.71 13.53 0 0 13 -0.67 4.43 0 0 13 -2.40 6.57 0 0 14 2.66 6.66 0 0 14 8.84 3.60 0 0 15 4.83 3.83 0 0 16 203.92 17.64 0 0 17 1.89 3.96 0 0 18 1079.46 57.57 0 0 19 3.12 4.04 0 0 20 509.28 34.27 0 0 21 2.18 4.72 0 0 22 8.64 4.99 0 0 23 1.02 4.27 0 0 24 127.51 13.84 0 0 25 7.34 3.99 0 0 26 636.01 35.14 0 0 27 -2.24 3.37 0 1 0 -0.19 0.61 0 1 1 676.27 30.44 0 1 2 33.41 4.31 0 1 3 131.21 10.46 0 1 4 3198.94 134.75 0 1 4 3045.96 134.51 0 1 5 1724.42 73.49 0 1 5 1369.98 70.77 0 1 6 2395.89 106.55 0 -1 6 2204.98 106.38 0 -1 7 1188.01 63.81 0 1 7 1202.00 63.34 0 -1 8 861.95 53.04 0 1 8 915.50 53.16 0 1 9 577.19 41.98 0 -1 9 673.36 44.76 0 -1 10 598.38 45.39 0 1 10 665.92 45.86 0 -1 11 215.34 26.90 0 -1 11 252.20 16.81 0 1 11 255.07 16.74 0 1 11 242.24 27.05 0 -1 12 329.27 21.05 0 1 12 323.55 20.58 0 -1 12 314.34 34.10 0 -1 13 37.64 13.33 0 -1 13 53.70 8.45 0 1 13 58.42 8.29 0 -1 14 1843.66 83.46 0 1 14 1765.08 82.65 0 -1 14 1649.19 106.26 0 -1 15 342.56 40.19 0 1 15 379.01 25.10 0 -1 15 388.47 25.78 0 1 16 859.32 47.05 0 -1 16 890.32 47.85 0 -1 16 893.42 70.50 0 -1 17 433.65 29.34 0 1 17 434.75 28.91 0 -1 18 67.90 10.40 0 1 18 39.69 8.18 0 1 19 311.50 24.91 0 -1 19 338.65 25.55 0 1 20 222.00 21.01 0 -1 20 288.89 22.85 0 1 21 741.59 44.16 0 -1 21 714.77 43.37 0 1 22 693.77 41.97 0 -1 22 676.74 41.51 0 1 23 4.01 5.38 0 -1 23 3.06 4.70 0 -1 24 354.88 25.44 0 1 24 352.34 25.04 0 -1 25 357.56 24.49 0 1 25 371.98 24.84 0 -1 26 122.03 11.81 0 1 26 117.53 11.69 0 -1 27 58.46 7.46 0 2 0 367.71 20.19 0 2 1 683.44 32.85 0 2 2 55.84 6.45 0 2 3 3783.14 160.14 0 2 4 2763.09 121.28 0 2 5 5593.83 237.39 0 2 6 1992.68 94.25 0 2 7 536.04 34.40 0 2 8 65.71 11.56 0 -2 9 11.21 7.61 0 -2 10 520.31 41.31 0 -2 11 773.91 38.41 0 2 11 730.78 37.72 0 -2 11 781.70 56.39 0 -2 12 150.11 13.04 0 2 12 159.94 13.03 0 -2 13 3235.31 162.68 0 2 13 3050.36 134.95 0 -2 13 3147.00 135.70 0 -2 14 2.86 7.84 0 2 14 7.93 4.42 0 -2 14 8.52 4.98 0 2 15 1077.29 56.04 0 -2 15 1033.72 78.81 0 -2 15 1188.24 57.96 0 2 16 1218.14 63.57 0 -2 16 1387.18 92.30 0 -2 16 1296.29 64.60 0 -2 17 142.83 15.34 0 2 17 149.43 15.22 0 -2 17 122.48 26.30 0 2 18 9.09 5.98 0 -2 18 7.20 5.41 0 -2 19 98.19 13.42 0 2 19 102.47 13.84 0 -2 20 74.48 11.81 0 2 20 75.13 11.81 0 2 21 480.18 32.96 0 -2 21 506.60 33.34 0 -2 22 41.91 9.11 0 2 22 49.32 9.49 0 2 23 477.34 31.92 0 -2 23 480.37 31.90 0 -2 24 46.12 9.03 0 2 24 52.98 9.24 0 -2 25 459.80 29.11 0 2 25 479.03 29.49 0 -2 26 136.84 12.50 0 2 26 127.20 12.42 0 -2 27 10.16 3.71 0 3 0 -1.37 2.66 0 3 0 6.95 3.77 0 3 -1 958.84 45.27 0 3 1 984.58 47.09 0 3 2 2.35 3.01 0 3 3 148.23 13.36 0 3 4 1028.28 52.20 0 3 5 41.19 8.16 0 3 6 15.93 6.54 0 3 7 429.09 31.45 0 3 8 311.34 26.64 0 3 9 4082.48 185.78 0 -3 10 9.88 4.05 0 3 10 11.43 3.83 0 -3 10 15.19 9.02 0 3 11 1898.92 80.84 0 -3 11 1841.35 101.27 0 -3 11 1691.65 80.53 0 -3 12 17.18 4.84 0 3 12 19.82 5.47 0 -3 12 28.49 11.90 0 -3 13 25.53 6.33 0 -3 13 18.63 9.93 0 3 13 30.13 5.90 0 -3 14 183.49 29.14 0 -3 14 196.34 16.32 0 3 14 194.04 15.98 0 -3 15 131.55 13.72 0 3 15 126.10 12.97 0 -3 15 147.68 26.41 0 -3 16 13.78 10.93 0 3 16 20.63 6.08 0 -3 16 25.60 7.24 0 -3 17 1001.82 80.73 0 3 17 1040.76 54.77 0 -3 17 1013.94 55.10 0 3 18 8.09 5.19 0 -3 18 3.75 9.39 0 -3 18 12.63 6.35 0 -3 19 2618.00 120.05 0 -3 19 2474.83 152.20 0 3 19 2563.24 119.21 0 3 20 16.04 6.78 0 -3 20 7.66 6.37 0 3 21 433.60 30.19 0 -3 21 430.62 30.47 0 3 22 169.02 17.01 0 -3 22 152.86 16.68 0 3 23 22.66 7.02 0 -3 23 21.40 6.76 0 3 24 45.83 8.80 0 -3 24 36.55 8.08 0 -3 25 108.83 12.21 0 -3 26 5.17 3.97 0 -3 27 538.64 28.85 0 4 0 4179.21 179.85 0 4 -1 34.38 5.99 0 4 1 25.63 6.54 0 4 -2 2490.67 108.85 0 4 2 2471.21 111.25 0 4 3 1819.96 85.82 0 4 4 335.01 24.41 0 4 5 4407.76 192.72 0 4 6 773.63 46.31 0 4 7 57.68 11.36 0 4 8 1276.93 71.85 0 4 9 3.29 5.20 0 4 10 437.73 37.70 0 4 10 549.72 27.84 0 -4 10 490.79 27.76 0 4 11 587.79 31.73 0 -4 11 605.15 32.51 0 -4 12 1843.10 86.83 0 4 12 1959.99 86.72 0 -4 12 2036.81 111.14 0 4 13 916.95 46.37 0 -4 13 817.22 64.98 0 -4 13 924.16 47.01 0 4 14 50.95 8.03 0 -4 14 47.31 8.30 0 -4 14 42.17 15.19 0 -4 15 634.60 37.35 0 4 15 630.24 36.62 0 -4 15 682.04 60.02 0 4 16 364.23 25.43 0 -4 16 376.59 45.37 0 -4 16 357.73 25.91 0 -4 17 7.51 8.40 0 -4 17 4.12 5.42 0 4 17 19.12 5.87 0 -4 18 521.45 57.56 0 -4 18 552.46 36.45 0 4 18 589.43 36.04 0 -4 19 91.29 13.40 0 4 19 106.41 13.15 0 -4 19 105.63 25.07 0 4 20 41.85 9.04 0 -4 20 60.51 10.98 0 -4 21 622.81 38.55 0 4 21 603.94 38.21 0 -4 22 415.35 29.42 0 4 22 441.83 29.96 0 -4 23 251.82 20.60 0 4 23 228.96 20.02 0 -4 24 232.89 19.06 0 -4 25 63.62 9.29 0 -4 26 283.03 19.11 0 -4 27 42.53 5.97 0 5 0 2.03 5.32 0 5 -1 -1.07 5.23 0 5 -1 1.53 4.10 0 5 1 0.97 4.73 0 5 2 631.08 38.62 0 5 -2 670.05 36.57 0 5 3 477.22 31.80 0 5 -3 456.62 28.67 0 5 4 5024.75 219.73 0 5 5 1.22 4.51 0 5 6 3853.45 174.78 0 5 7 155.74 18.80 0 5 8 1171.91 69.27 0 5 9 1.87 6.27 0 5 9 2.86 2.44 0 -5 10 337.62 21.51 0 5 10 324.21 32.62 0 5 10 343.87 20.67 0 -5 11 98.31 10.60 0 5 11 105.96 17.59 0 5 11 117.48 10.62 0 5 12 629.87 34.46 0 -5 12 642.51 35.28 0 5 13 212.41 16.54 0 -5 13 235.65 31.56 0 -5 13 194.44 16.70 0 -5 14 2181.33 99.14 0 -5 14 2208.29 127.70 0 5 14 2113.09 98.06 0 5 15 213.82 17.84 0 -5 15 231.43 18.82 0 -5 16 637.35 62.77 0 -5 16 666.16 39.73 0 5 16 694.46 39.72 0 -5 17 6.20 4.90 0 -5 17 3.86 8.62 0 5 17 -1.96 4.24 0 -5 18 91.33 24.10 0 -5 18 83.41 12.39 0 5 18 63.81 10.78 0 -5 19 24.50 7.92 0 -5 19 3.97 12.59 0 5 19 21.23 7.07 0 5 20 497.95 33.82 0 -5 20 560.94 35.45 0 -5 20 482.49 55.45 0 5 21 16.91 6.05 0 -5 21 8.53 5.98 0 -5 22 804.15 45.89 0 -5 23 30.32 7.65 0 -5 24 447.34 28.26 0 -5 25 53.96 8.13 0 -5 26 45.52 7.06 0 6 0 5628.73 245.09 0 6 -1 14.42 5.91 0 6 1 25.41 7.20 0 6 -2 950.01 51.22 0 6 2 911.56 53.99 0 6 -2 1026.73 58.09 0 6 3 1429.14 77.03 0 6 -3 1535.45 73.65 0 6 4 9.70 5.39 0 6 -4 11.83 5.42 0 6 -5 23.08 7.19 0 6 5 21.55 8.55 0 6 6 115.25 16.86 0 6 7 387.76 33.37 0 6 8 3143.29 153.32 0 6 9 5.20 2.91 0 6 9 -2.05 6.50 0 6 10 3127.18 132.53 0 6 10 2882.89 154.14 0 6 11 193.97 27.04 0 -6 11 224.45 17.42 0 6 11 243.55 16.94 0 6 12 43.20 12.83 0 -6 12 64.22 8.91 0 6 12 68.43 8.69 0 6 13 1456.76 70.67 0 -6 13 1480.40 71.65 0 -6 13 1600.43 98.41 0 -6 14 148.57 14.38 0 -6 14 103.03 22.16 0 6 14 110.12 12.43 0 -6 15 104.06 23.70 0 6 15 118.83 13.14 0 -6 15 107.49 12.81 0 -6 16 661.61 63.95 0 6 16 669.54 40.86 0 -6 16 763.51 42.35 0 -6 17 103.18 13.44 0 6 17 79.45 11.28 0 -6 17 74.78 21.84 0 6 18 1545.92 79.29 0 -6 18 1500.48 110.02 0 -6 18 1715.04 81.46 0 -6 19 4.03 9.01 0 -6 19 -1.14 5.54 0 6 19 -1.06 5.19 0 -6 20 124.05 27.19 0 -6 20 182.84 18.21 0 -6 21 95.16 13.00 0 -6 22 15.52 5.77 0 -6 23 131.97 13.91 0 -6 24 22.06 5.96 0 -6 25 37.31 6.61 0 -6 26 106.42 9.83 0 7 0 4.50 3.75 0 7 1 1441.13 80.75 0 7 -1 1612.16 83.82 0 7 2 507.53 37.68 0 7 -2 510.85 34.73 0 7 -2 566.45 40.99 0 7 -3 2620.00 124.12 0 7 3 2464.64 118.99 0 7 -3 2242.59 111.94 0 7 -4 135.31 15.97 0 7 4 187.65 21.55 0 7 -5 270.74 23.50 0 7 5 272.68 27.06 0 7 6 781.52 51.36 0 7 -6 670.99 44.00 0 7 -7 2096.54 115.16 0 7 7 3203.03 132.62 0 7 8 25.36 10.08 0 7 9 1816.83 103.50 0 7 10 202.03 27.39 0 7 11 525.46 48.50 0 7 12 37.29 13.51 0 -7 12 65.16 8.93 0 7 13 258.64 34.13 0 7 13 287.92 21.14 0 -7 13 306.63 21.98 0 -7 14 217.26 18.19 0 7 14 188.02 16.46 0 -7 15 207.57 18.66 0 -7 15 236.47 35.66 0 7 15 196.75 16.82 0 7 16 506.05 31.17 0 -7 16 527.60 56.52 0 -7 16 574.56 35.31 0 -7 17 1903.00 91.18 0 -7 17 1796.46 123.29 0 -7 18 4.06 7.87 0 -7 18 18.42 6.97 0 -7 19 398.39 50.03 0 -7 19 417.63 30.10 0 -7 20 127.67 15.06 0 -7 21 72.90 10.78 0 -7 22 45.32 8.96 0 -7 23 9.10 5.16 0 -7 24 138.46 12.89 0 -7 25 243.04 17.03 0 8 0 7.14 7.20 0 8 1 14.06 7.66 0 8 -1 33.52 10.45 0 8 2 1.76 5.57 0 8 -2 3.90 7.86 0 8 3 2798.61 143.97 0 8 -3 3099.72 148.58 0 8 -4 13.19 6.09 0 8 -4 -2.21 6.53 0 8 4 5.84 7.85 0 8 -5 727.95 51.89 0 8 5 1743.27 76.96 0 8 6 57.89 13.77 0 8 -6 32.79 8.79 0 8 -7 366.39 31.48 0 8 7 504.30 41.50 0 8 -8 237.30 24.87 0 8 8 277.95 32.04 0 8 -9 24.35 8.61 0 8 9 61.13 15.91 0 8 10 82.90 19.24 0 8 -10 60.52 12.82 0 8 11 344.85 23.97 0 8 11 306.60 37.69 0 8 12 6.12 4.16 0 8 12 2.97 9.98 0 -8 12 12.10 5.03 0 -8 13 2074.92 95.87 0 8 13 2117.74 95.48 0 -8 14 35.37 7.70 0 -8 14 14.10 12.50 0 8 14 21.36 6.22 0 8 15 1042.38 54.64 0 -8 15 1089.57 56.95 0 -8 15 1016.19 82.71 0 8 16 -0.85 3.44 0 -8 16 -3.86 11.41 0 -8 16 4.12 5.40 0 -8 17 199.93 18.47 0 8 17 172.61 15.41 0 -8 17 140.22 30.24 0 -8 18 202.77 19.28 0 -8 18 173.77 34.43 0 -8 19 82.77 12.24 0 -8 20 33.84 8.47 0 -8 21 405.16 28.07 0 -8 22 23.41 6.35 0 -8 23 1146.16 57.05 0 -8 24 112.20 11.19 0 -8 25 229.51 15.54 0 9 0 2.12 5.80 0 9 1 2230.81 120.03 0 9 -1 2339.18 122.38 0 9 -2 847.91 59.48 0 9 2 777.80 55.88 0 9 -3 142.51 22.82 0 9 3 147.23 22.47 0 9 4 804.82 60.23 0 9 -4 882.07 63.99 0 9 -5 140.96 23.45 0 9 5 101.60 19.31 0 9 -5 101.21 15.74 0 9 6 921.75 63.11 0 9 -6 791.63 52.28 0 9 7 93.04 18.99 0 9 -7 86.33 14.66 0 9 8 660.28 54.69 0 9 9 1449.38 91.00 0 9 9 1387.16 67.70 0 9 -9 1253.04 75.15 0 9 10 51.94 9.26 0 9 10 42.76 14.22 0 9 11 516.03 32.78 0 9 11 493.76 50.60 0 -9 12 389.97 26.43 0 9 12 388.61 26.91 0 9 13 0.97 3.93 0 -9 13 11.44 5.94 0 9 13 3.28 7.35 0 9 14 380.23 46.16 0 -9 14 437.57 29.66 0 9 14 435.32 29.24 0 -9 15 90.50 12.49 0 9 15 87.78 11.95 0 -9 15 98.64 24.64 0 9 16 233.00 19.67 0 -9 16 272.51 21.97 0 9 17 80.23 10.92 0 -9 17 99.55 25.40 0 -9 17 80.32 11.92 0 -9 18 326.11 25.52 0 9 18 359.61 23.54 0 -9 19 1136.53 60.10 0 -9 20 397.82 28.21 0 -9 21 89.20 11.86 0 -9 22 261.29 19.69 0 -9 23 64.43 8.70 0 -9 24 201.61 14.75 0 10 0 648.03 52.64 0 10 -1 10.07 6.93 0 10 1 36.57 12.21 0 10 -2 1923.51 112.50 0 10 2 1991.92 112.18 0 10 -3 65.29 17.13 0 10 3 61.79 16.49 0 10 4 24.12 11.66 0 10 -4 34.08 13.52 0 10 -5 77.49 18.92 0 10 5 109.48 21.22 0 10 -6 1456.65 93.65 0 10 6 1208.30 84.88 0 10 7 247.05 32.63 0 10 7 175.76 17.23 0 10 -7 273.88 37.83 0 10 -8 1491.85 102.10 0 10 8 1425.11 94.55 0 10 9 70.63 19.53 0 10 9 68.81 10.71 0 10 10 683.02 42.00 0 10 10 883.93 68.53 0 10 11 46.51 17.10 0 10 11 52.15 9.69 0 10 12 1056.31 56.49 0 10 12 992.79 80.58 0 10 13 159.91 16.83 0 -10 13 181.61 17.51 0 10 13 166.07 30.08 0 10 14 -3.61 7.00 0 -10 14 9.16 5.46 0 10 14 10.47 5.50 0 -10 15 8.33 5.22 0 10 15 11.17 5.46 0 -10 15 15.39 11.39 0 10 16 824.48 46.63 0 -10 16 800.12 73.09 0 -10 16 868.08 48.36 0 10 17 143.49 15.02 0 -10 17 139.88 15.40 0 -10 17 108.97 26.33 0 -10 18 649.81 39.29 0 -10 19 164.22 16.51 0 -10 20 489.23 31.32 0 -10 21 13.12 5.21 0 -10 22 401.76 25.20 0 -10 23 31.21 5.91 0 -10 24 102.47 9.35 0 11 0 -2.86 7.83 0 11 -1 528.50 49.21 0 11 1 516.27 48.69 0 11 -2 678.86 57.12 0 11 2 612.63 55.17 0 11 3 9.02 9.51 0 11 3 7.12 4.78 0 11 -3 3.05 8.36 0 11 -4 2855.87 159.28 0 11 4 2835.04 130.73 0 11 4 3296.85 164.05 0 11 -5 468.27 49.00 0 11 5 417.77 28.99 0 11 5 458.00 46.19 0 11 -6 1526.10 100.74 0 11 6 1403.84 94.94 0 11 6 1419.93 72.02 0 11 7 168.41 17.09 0 11 7 195.35 30.98 0 11 -7 141.68 27.77 0 11 -8 149.54 14.19 0 11 8 142.20 14.30 0 11 8 163.24 29.08 0 11 -8 163.02 30.57 0 11 9 427.69 47.66 0 11 -9 369.80 24.57 0 11 -9 393.46 48.73 0 11 9 358.31 24.75 0 11 10 76.68 12.16 0 11 -10 79.23 24.03 0 11 10 100.02 24.05 0 11 10 91.51 10.66 0 11 -11 86.41 25.89 0 11 11 116.43 26.72 0 11 11 102.25 14.02 0 11 -12 651.28 69.68 0 11 12 678.43 41.64 0 11 12 659.59 65.15 0 11 13 31.47 8.36 0 -11 13 18.50 6.92 0 11 14 1276.18 96.96 0 11 14 1472.17 72.36 0 -11 14 1367.02 70.69 0 11 15 232.13 20.88 0 -11 15 272.11 22.01 0 -11 15 203.51 35.72 0 11 16 91.76 12.55 0 -11 16 115.79 13.89 0 11 17 215.27 18.60 0 -11 17 194.86 18.16 0 -11 18 1.91 4.77 0 -11 19 254.82 20.31 0 -11 20 158.93 15.15 0 -11 21 7.25 4.45 0 -11 22 472.37 27.19 0 -11 23 1.97 2.86 0 12 0 1339.37 65.75 0 12 0 1304.16 91.80 0 12 -1 786.17 64.63 0 12 1 682.94 39.85 0 12 -1 691.19 38.83 0 12 1 751.49 63.57 0 12 -2 193.99 31.91 0 12 2 196.56 18.01 0 12 2 253.58 35.81 0 12 -3 1058.87 81.25 0 12 3 1060.86 81.46 0 12 3 1068.03 56.63 0 12 -4 42.25 15.86 0 12 4 47.65 9.12 0 12 4 47.86 17.20 0 12 5 922.15 53.39 0 12 -5 1152.59 83.79 0 12 5 1114.12 80.84 0 12 -6 45.82 17.11 0 12 6 18.54 6.64 0 12 6 45.61 15.73 0 12 -7 135.93 14.52 0 12 7 153.13 15.53 0 12 7 188.65 32.00 0 12 7 153.80 16.95 0 12 -7 174.28 32.51 0 12 -8 727.92 40.35 0 12 -8 707.28 69.22 0 12 8 705.45 43.34 0 12 8 686.95 40.28 0 12 8 669.35 64.78 0 12 -9 93.00 25.34 0 12 9 89.27 11.63 0 12 -9 120.17 12.65 0 12 9 93.21 24.13 0 12 10 518.24 56.38 0 12 -10 467.74 56.67 0 12 10 477.25 29.92 0 12 11 788.98 47.09 0 12 11 783.86 74.22 0 12 -11 768.18 74.49 0 12 -12 26.96 15.99 0 12 12 40.55 17.06 0 12 12 54.53 10.76 0 12 13 447.08 32.25 0 12 -13 430.17 55.87 0 -12 13 524.50 32.85 0 12 13 394.36 50.21 0 12 -14 4.52 20.20 0 12 14 3.83 14.83 0 12 14 11.21 7.00 0 -12 14 21.48 7.34 0 12 15 613.46 37.78 0 -12 15 585.80 36.99 0 -12 16 12.71 5.82 0 12 16 22.72 8.49 0 -12 17 13.04 6.21 0 12 17 148.16 15.22 0 -12 18 595.49 35.55 0 -12 19 4.84 4.42 0 -12 20 112.44 11.75 0 -12 21 346.40 21.86 0 -12 22 3.98 3.00 0 13 0 0.90 3.49 0 13 1 1115.80 86.56 0 13 -1 1021.96 54.12 0 13 1 1082.29 56.06 0 13 -1 1082.43 84.21 0 13 2 66.95 10.52 0 13 -2 63.57 21.07 0 13 2 61.31 21.59 0 13 3 816.58 75.13 0 13 -3 885.77 74.46 0 13 3 863.95 48.72 0 13 4 64.34 20.09 0 13 4 79.30 11.98 0 13 -4 77.73 21.51 0 13 5 130.31 15.17 0 13 5 147.18 16.29 0 13 -5 145.36 15.36 0 13 -5 110.94 25.66 0 13 5 129.82 26.89 0 13 6 13.89 6.77 0 13 6 31.06 15.67 0 13 -6 12.15 10.16 0 13 6 22.58 6.63 0 13 -6 18.49 6.39 0 13 7 1167.40 90.08 0 13 -7 1141.22 58.67 0 13 7 1096.43 60.81 0 13 7 1097.85 58.88 0 13 -7 1078.02 89.21 0 13 -8 143.08 14.68 0 13 8 134.45 15.08 0 13 8 128.25 16.04 0 13 8 135.83 29.27 0 13 -8 158.99 31.62 0 13 9 810.42 45.30 0 13 -9 831.84 77.07 0 13 9 799.74 48.48 0 13 9 868.63 76.73 0 13 -9 816.96 44.83 0 13 -10 71.41 22.47 0 13 -10 64.08 9.13 0 13 10 42.69 18.67 0 13 10 70.73 9.99 0 13 11 471.76 28.82 0 13 -11 426.45 55.42 0 13 11 471.30 56.94 0 13 12 -4.13 11.30 0 -13 12 -1.05 5.23 0 13 12 7.20 6.85 0 13 -12 -4.49 11.22 0 -13 13 159.10 16.33 0 13 13 175.57 18.58 0 -13 14 25.67 7.16 0 13 14 34.08 8.77 0 13 15 385.95 27.50 0 -13 15 385.40 27.11 0 13 16 65.17 12.06 0 -13 16 1.80 4.52 0 -13 17 774.11 42.94 0 -13 18 56.56 8.70 0 -13 19 472.80 28.30 0 -13 20 30.51 5.96 0 -13 21 337.98 20.17 0 13 -22 0.34 1.93 0 14 0 2136.16 102.26 0 14 0 2109.90 137.65 0 14 0 2119.84 99.28 0 14 -1 543.66 59.54 0 14 -1 621.39 37.98 0 14 1 528.68 34.82 0 14 -1 563.23 34.13 0 14 1 582.26 61.88 0 14 2 108.10 13.71 0 14 2 88.75 24.90 0 14 -2 112.24 14.39 0 14 -2 72.64 24.24 0 14 -3 58.09 10.50 0 14 3 71.29 11.95 0 14 3 65.70 10.98 0 14 -3 69.48 22.07 0 14 3 57.47 20.17 0 14 -4 33.19 16.84 0 14 4 43.77 9.68 0 14 4 56.83 10.67 0 14 -4 52.72 9.90 0 14 4 61.42 21.08 0 14 -5 898.04 81.37 0 14 5 1008.83 55.58 0 14 -5 1026.46 54.77 0 14 5 954.89 54.28 0 14 5 929.06 81.54 0 14 6 30.42 8.30 0 14 -6 12.83 13.57 0 14 6 25.08 14.06 0 14 6 30.10 8.68 0 14 -6 21.52 6.86 0 14 -7 207.22 36.64 0 14 7 217.34 37.12 0 14 -7 182.65 17.79 0 14 7 178.86 18.02 0 14 7 219.77 20.87 0 14 8 201.74 18.96 0 14 8 225.87 21.24 0 14 -8 198.76 18.14 0 14 -8 221.64 37.94 0 14 8 207.13 37.38 0 14 9 98.35 14.36 0 14 9 60.65 20.28 0 14 -9 88.70 11.41 0 14 -9 78.75 23.22 0 14 9 91.47 12.08 0 14 10 854.67 46.01 0 14 10 902.71 80.42 0 14 -10 850.46 45.19 0 14 10 847.03 50.36 0 14 -10 762.15 76.09 0 14 11 374.29 24.54 0 -14 12 14.01 5.83 0 14 12 7.05 6.03 0 14 13 649.11 40.18 0 -14 13 633.76 38.12 0 -14 14 0.92 4.12 0 14 14 11.19 6.83 0 -14 15 665.17 38.78 0 14 15 692.84 39.67 0 -14 16 22.47 5.46 0 -14 17 56.06 8.67 0 -14 18 234.48 17.34 0 14 -19 25.54 4.88 0 -14 19 28.03 5.49 0 14 -20 212.66 13.87 0 -14 20 235.68 15.32 0 14 -21 76.06 6.43 0 15 0 4.45 14.07 0 15 0 -0.94 3.94 0 15 0 2.36 5.59 0 15 -1 66.28 23.96 0 15 -1 121.66 15.21 0 15 1 83.04 11.84 0 15 1 49.21 25.26 0 15 -1 85.76 11.16 0 15 2 396.56 28.05 0 15 -2 395.93 51.98 0 15 2 285.60 46.66 0 15 -2 388.87 29.09 0 15 3 21.48 14.51 0 15 -3 34.44 17.44 0 15 3 50.68 9.92 0 15 3 61.04 11.42 0 15 -3 34.02 8.58 0 15 4 628.18 39.24 0 15 -4 561.31 62.95 0 15 -4 638.60 39.22 0 15 4 604.69 65.50 0 15 4 597.43 39.26 0 15 -5 63.36 11.00 0 15 5 73.62 23.34 0 15 5 59.90 10.93 0 15 5 56.70 10.50 0 15 -5 43.17 18.22 0 15 6 583.24 63.53 0 15 -6 511.00 60.41 0 15 6 585.84 38.39 0 15 6 574.86 37.34 0 15 -6 618.18 37.22 0 15 -7 34.27 7.84 0 15 7 8.81 14.83 0 15 7 44.85 9.85 0 15 -7 21.50 15.25 0 15 7 26.27 7.62 0 15 8 516.52 33.56 0 15 8 567.20 36.89 0 15 -8 515.75 32.95 0 15 9 424.87 31.04 0 15 -9 404.24 27.22 0 15 9 433.06 28.46 0 15 10 55.74 11.19 0 15 -10 56.38 8.40 0 15 -10 43.97 7.04 0 15 10 44.21 7.82 0 15 -11 1.37 2.96 0 15 11 -0.70 3.14 0 -15 12 815.56 46.86 0 15 -12 904.87 44.78 0 -15 13 12.15 4.69 0 15 13 18.87 8.55 0 15 14 655.64 37.07 0 -15 14 590.06 34.86 0 15 -14 571.32 32.39 0 15 -15 86.94 9.52 0 -15 15 119.31 12.15 0 -15 16 279.34 19.26 0 15 -16 252.62 17.15 0 15 -17 111.19 9.70 0 -15 17 106.93 10.77 0 -15 18 37.96 6.11 0 15 -18 33.38 4.73 0 15 -19 103.48 7.84 0 16 0 527.95 34.81 0 16 0 514.51 60.75 0 16 0 461.31 30.25 0 16 1 4.74 4.50 0 16 -1 -13.64 25.93 0 16 -1 3.48 6.22 0 16 -1 9.47 5.44 0 16 -2 953.16 51.71 0 16 2 905.78 49.23 0 16 3 167.59 17.35 0 16 3 166.36 17.95 0 16 -3 178.14 18.18 0 16 -4 598.97 37.03 0 16 4 562.92 36.31 0 16 4 526.62 36.12 0 16 -5 31.10 8.27 0 16 5 22.01 7.76 0 16 5 26.84 8.27 0 16 -6 770.38 43.25 0 16 6 712.68 43.07 0 16 6 716.34 44.20 0 16 7 150.35 17.13 0 16 7 155.41 16.28 0 16 -7 177.31 16.59 0 16 -8 584.65 34.63 0 16 8 579.88 35.42 0 16 8 601.15 38.12 0 16 -9 -0.75 3.65 0 16 9 2.45 3.42 0 16 9 1.10 5.51 0 16 -10 405.11 24.48 0 16 10 385.50 28.32 0 16 10 371.66 24.62 0 -16 11 5.19 4.64 0 16 11 6.02 3.02 0 -16 12 521.85 31.44 0 -16 13 83.98 9.97 0 16 -13 0.46 0.90 0 16 -14 -0.43 0.83 0 -16 14 5.55 3.80 0 16 -15 0.38 0.42 0 -16 15 30.47 5.94 0 -16 16 394.05 17.01 0 16 -16 -0.32 0.01 0 17 0 -2.20 5.52 0 17 0 104.71 11.70 0 17 1 284.39 21.33 0 17 -1 304.19 24.43 0 17 -2 310.92 24.30 0 17 2 269.69 21.57 0 17 3 39.78 9.21 0 17 3 34.71 8.98 0 17 -3 41.34 9.45 0 17 4 788.33 44.91 0 17 -4 782.42 44.23 0 17 4 722.35 42.92 0 17 5 -1.00 4.73 0 17 5 11.68 6.44 0 17 -5 1.88 4.33 0 17 6 248.89 20.37 0 17 -6 255.24 19.88 0 17 6 224.35 20.34 0 17 7 163.11 16.59 0 17 -7 148.17 14.26 0 17 7 152.03 14.99 0 17 -8 10.11 4.67 0 17 8 12.66 5.04 0 17 9 653.58 37.02 0 17 -9 664.76 36.35 0 17 -10 43.78 6.49 0 -17 10 49.51 8.75 0 17 10 38.48 6.39 0 -17 11 185.04 15.79 0 -17 12 179.31 14.91 0 -17 13 4.31 3.51 0 -17 14 264.78 17.51 0 -17 15 2.87 2.98 0 18 0 1.91 5.55 0 18 -1 438.61 29.52 0 18 -2 7.35 4.94 0 18 -3 613.45 35.95 0 18 3 582.35 35.91 0 18 4 12.42 5.81 0 18 -4 10.92 5.08 0 18 -5 684.59 37.61 0 18 5 640.85 37.75 0 18 6 1.58 4.13 0 18 -6 0.73 3.55 0 18 7 351.88 24.03 0 18 -7 418.68 24.72 0 18 8 -0.64 3.04 0 18 -8 -0.58 2.91 0 -18 9 -0.68 3.75 0 18 9 2.16 2.96 0 18 -9 -0.49 2.66 0 -18 10 21.95 5.43 0 18 10 -0.42 0.47 0 -18 11 367.75 22.41 0 -18 12 25.01 5.01 0 19 0 -0.77 3.87 0 19 -1 248.06 19.07 0 19 -2 21.55 6.06 0 19 -3 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43.89 -4 4 5 353.75 26.72 4 4 -5 333.83 27.96 4 4 -4 322.06 44.68 -4 4 4 405.00 28.51 4 4 -4 352.36 29.00 4 4 -3 88.57 23.24 -4 4 3 127.82 15.14 4 4 -3 109.81 15.35 4 4 -2 432.94 51.56 -4 4 2 485.27 32.85 4 4 -2 501.29 35.01 -4 -4 -1 284.76 21.51 -4 4 1 319.92 24.57 -4 4 1 320.78 24.64 -4 4 0 50.79 10.05 -4 4 0 36.97 8.93 -4 -4 0 42.92 7.91 -4 4 -1 266.61 21.96 -4 4 -1 220.10 20.42 -4 4 -2 431.41 31.21 -4 4 -2 449.92 31.08 4 -4 -2 460.61 32.44 -4 4 -3 186.03 18.57 -4 4 -3 195.34 18.82 4 -4 -3 184.50 19.36 -4 4 -4 320.51 25.60 -4 4 -4 308.04 24.72 4 -4 -4 320.91 26.75 -4 4 -5 289.92 24.28 -4 4 -5 291.23 24.05 4 -4 -5 363.13 27.50 -4 4 -6 232.63 21.32 -4 4 -6 236.40 21.00 4 -4 -6 273.37 23.77 -4 4 -7 236.86 21.30 -4 4 -7 248.28 21.25 4 -4 -7 238.34 22.61 -4 4 -8 305.49 24.89 -4 4 -8 300.71 24.00 4 -4 -8 343.33 27.40 -4 4 -9 188.34 18.40 4 -4 -9 190.48 19.73 -4 4 -9 168.97 17.02 -4 4 -10 156.62 16.92 4 -4 -10 177.80 18.99 -4 4 -10 157.02 15.97 -4 4 -11 348.51 26.04 4 -4 -11 329.43 26.78 -4 4 -11 339.25 24.42 -4 4 -12 231.91 19.77 4 -4 -12 251.21 21.83 -4 4 -12 188.51 17.22 -4 4 -13 101.19 12.85 4 -4 -13 128.02 15.16 -4 4 -13 126.80 12.65 -4 4 -14 155.05 15.31 -4 4 -14 162.91 13.97 4 -4 -14 192.64 17.97 -4 4 -15 125.17 12.90 4 -4 -15 128.74 14.31 -4 4 -16 118.20 11.86 4 -4 -16 124.66 13.42 -4 4 -17 30.70 5.67 4 -4 -17 28.39 6.47 -4 4 -18 69.95 7.45 -4 4 -19 141.83 9.40 4 5 -17 32.79 6.25 4 5 -16 94.65 10.89 4 5 -15 241.52 19.29 4 5 -14 505.14 32.22 4 5 -13 259.71 21.75 4 5 -12 291.08 23.73 4 5 -11 136.83 16.07 4 5 -10 23.34 7.56 4 5 -9 38.61 8.98 4 5 -8 153.93 17.70 -4 5 7 123.64 14.40 4 5 -7 109.61 15.09 -4 5 6 337.93 25.64 4 5 -6 283.75 43.47 -4 5 6 381.58 27.54 4 5 -6 317.10 27.07 -4 5 5 418.47 28.78 4 5 -5 364.90 48.51 -4 5 5 446.42 30.45 4 5 -5 361.96 29.58 -4 5 4 395.99 28.02 4 5 -4 340.04 46.60 -4 5 4 391.47 28.58 4 5 -4 372.80 29.37 -4 5 3 267.66 21.92 4 5 -3 219.07 36.78 -4 5 3 239.33 21.49 4 5 -3 237.15 22.70 -4 5 2 110.38 14.26 -4 5 1 246.90 21.70 -4 5 0 21.63 7.11 -4 5 -1 227.43 20.51 -4 5 -2 119.45 15.00 -4 5 -2 131.59 15.20 -4 5 -3 341.69 26.59 -4 5 -3 328.70 25.86 4 -5 -3 344.39 27.06 -4 5 -4 427.87 30.75 -4 5 -4 437.69 30.57 4 -5 -4 405.00 30.47 -4 5 -5 369.40 28.01 -4 5 -5 346.45 27.39 4 -5 -5 394.97 29.23 -4 5 -6 267.01 22.52 -4 5 -6 237.35 21.17 4 -5 -6 231.63 22.43 -4 5 -7 120.25 14.84 -4 5 -7 103.24 13.76 4 -5 -7 113.18 14.91 -4 5 -8 155.59 16.90 -4 5 -8 135.31 15.47 4 -5 -8 159.94 17.54 -4 5 -9 34.69 8.78 -4 5 -9 56.80 10.00 4 -5 -9 52.58 10.46 -4 5 -10 13.77 6.93 -4 5 -10 13.58 5.56 4 -5 -10 14.81 6.40 -4 5 -11 140.04 15.41 4 -5 -11 125.67 15.33 -4 5 -11 131.91 14.27 -4 5 -12 212.12 19.30 -4 5 -12 198.42 17.63 -4 5 -13 265.45 21.04 4 -5 -13 284.74 22.38 -4 5 -13 236.62 19.03 -4 5 -14 517.56 30.80 4 -5 -14 505.63 31.58 -4 5 -14 436.18 27.70 -4 5 -15 223.80 17.49 -4 5 -15 215.18 15.48 4 -5 -15 198.41 17.80 -4 5 -16 55.94 7.98 4 -5 -16 45.95 8.03 -4 5 -17 39.67 6.26 4 -5 -17 25.32 5.77 -4 5 -18 33.25 5.08 -4 5 -19 10.18 2.45 4 6 -15 39.93 7.23 4 6 -14 45.46 8.04 4 6 -13 137.71 14.59 4 6 -12 32.50 7.67 4 6 -11 82.45 11.80 4 6 -10 302.89 24.50 4 6 -9 402.87 29.41 4 6 -8 503.88 34.31 -4 6 7 448.83 29.39 4 6 -7 383.89 29.75 4 6 -6 44.25 9.55 -4 6 6 67.18 10.54 -4 6 5 3.29 5.88 4 6 -5 5.84 5.55 -4 6 5 1.00 5.59 -4 6 4 59.46 11.03 4 6 -4 64.44 21.10 4 6 -4 73.77 12.13 -4 6 4 59.65 10.37 -4 6 3 294.46 23.24 -4 6 3 307.68 24.35 -4 6 2 265.99 21.77 -4 6 2 245.50 21.91 -4 6 1 256.04 22.18 -4 6 1 289.86 23.36 -4 6 0 834.43 48.46 -4 6 0 878.20 49.42 -4 6 -1 188.52 18.97 -4 6 -2 250.50 22.17 -4 6 -3 401.50 29.41 -4 6 -4 23.30 7.59 -4 6 -4 25.81 7.58 4 -6 -4 15.38 6.67 -4 6 -5 40.05 9.57 -4 6 -5 33.63 8.88 4 -6 -5 28.72 8.31 -4 6 -6 128.82 15.51 -4 6 -6 114.34 14.53 4 -6 -6 129.42 15.46 -4 6 -7 249.76 22.52 -4 6 -7 284.59 23.46 4 -6 -7 289.36 23.63 -4 6 -8 619.09 37.37 -4 6 -8 532.48 35.34 4 -6 -8 530.89 35.50 -4 6 -9 508.96 33.75 4 -6 -9 511.30 33.70 -4 6 -9 472.73 32.27 -4 6 -10 384.00 27.06 4 -6 -10 365.13 26.68 -4 6 -10 314.29 24.64 -4 6 -11 74.54 10.80 -4 6 -11 83.91 12.37 4 -6 -11 87.57 12.14 -4 6 -12 30.32 7.77 -4 6 -12 24.73 6.61 4 -6 -12 18.15 6.21 -4 6 -13 166.23 15.86 4 -6 -13 148.21 15.29 -4 6 -13 151.12 14.35 -4 6 -14 25.90 6.47 -4 6 -14 21.90 5.60 4 -6 -14 22.08 6.20 -4 6 -15 99.73 11.28 -4 6 -15 81.52 9.12 4 -6 -15 78.84 10.05 -4 6 -16 74.79 9.00 -4 6 -16 61.07 6.99 4 -6 -16 65.36 8.41 -4 6 -17 208.19 14.74 -4 6 -18 286.59 16.93 4 7 -13 7.12 3.57 4 7 -12 55.53 8.71 4 7 -11 224.57 18.85 4 7 -10 342.92 24.89 4 7 -9 106.73 13.03 4 7 -8 106.69 13.55 -4 7 7 364.72 25.30 4 7 -7 328.08 25.63 -4 7 6 177.39 17.05 4 7 -6 200.73 18.75 -4 7 5 289.59 22.75 -4 7 4 71.52 11.11 -4 7 3 269.69 21.91 -4 7 3 255.28 22.19 -4 7 2 108.05 13.60 -4 7 2 94.39 13.55 -4 7 1 171.28 17.58 -4 7 1 186.99 18.64 -4 7 0 605.48 38.70 -4 7 0 667.53 40.19 -4 7 -1 278.48 23.31 -4 7 -1 299.71 24.32 -4 7 -2 110.60 14.36 -4 7 -2 113.49 14.78 -4 7 -3 166.15 17.98 -4 7 -4 130.60 15.69 -4 7 -5 309.95 25.15 -4 7 -6 182.02 18.35 4 -7 -6 157.65 16.45 -4 7 -7 377.04 27.80 -4 7 -7 393.63 28.35 4 -7 -7 362.32 26.67 -4 7 -8 127.32 14.95 -4 7 -8 103.35 13.60 4 -7 -8 112.29 13.55 -4 7 -9 66.24 11.13 -4 7 -9 48.66 9.59 -4 7 -10 359.77 26.46 4 -7 -10 363.09 25.48 -4 7 -10 342.01 25.40 -4 7 -11 231.11 19.58 4 -7 -11 200.23 17.70 -4 7 -11 198.15 17.96 -4 7 -12 99.86 12.29 4 -7 -12 91.48 11.21 -4 7 -12 84.37 11.03 -4 7 -13 85.08 10.99 -4 7 -13 65.04 9.27 -4 7 -14 23.50 6.40 -4 7 -14 17.98 5.22 -4 7 -15 193.97 15.63 -4 7 -15 186.80 14.33 -4 7 -16 113.50 10.64 -4 7 -16 102.94 9.27 -4 7 -17 261.85 16.77 -4 7 -18 91.37 7.79 -4 8 6 169.12 16.01 -4 8 6 176.08 17.35 -4 8 5 245.52 20.19 -4 8 5 242.50 21.05 -4 8 4 374.12 26.31 -4 8 3 416.34 28.27 -4 8 2 144.19 15.21 -4 8 1 24.66 7.22 -4 8 0 131.97 15.10 -4 8 0 144.14 16.11 -4 8 -1 -2.04 5.47 -4 8 -1 1.09 4.73 -4 8 -2 198.68 18.88 -4 8 -2 219.79 20.09 -4 8 -3 472.47 32.34 -4 8 -3 494.67 33.22 -4 8 -4 290.97 23.75 -4 8 -4 296.36 24.04 -4 8 -5 277.79 22.91 -4 8 -5 279.52 23.44 -4 8 -6 159.07 17.12 -4 8 -7 283.92 23.27 -4 8 -8 108.96 13.77 -4 8 -9 24.60 7.28 -4 8 -10 197.39 18.44 -4 8 -10 184.25 17.38 -4 8 -11 34.76 7.97 -4 8 -11 33.02 7.59 -4 8 -12 190.85 16.86 -4 8 -12 179.42 16.01 -4 8 -13 373.93 25.30 -4 8 -13 416.50 25.47 -4 8 -14 215.35 16.42 -4 8 -14 194.64 15.48 -4 8 -15 85.89 9.54 -4 8 -15 79.75 8.59 -4 8 -16 112.90 10.03 -4 8 -16 100.70 8.66 -4 8 -17 54.26 6.30 -4 8 -18 48.27 4.96 -4 9 6 154.06 15.91 -4 9 5 110.77 12.68 -4 9 5 144.57 15.19 -4 9 4 204.78 17.74 -4 9 4 214.26 19.15 -4 9 3 282.19 21.74 -4 9 3 312.17 24.07 -4 9 2 213.46 18.42 -4 9 1 370.72 26.13 -4 9 0 306.83 23.39 -4 9 -1 282.80 22.23 -4 9 -2 232.46 20.18 -4 9 -2 242.27 21.35 -4 9 -3 211.58 19.08 -4 9 -3 212.89 19.85 -4 9 -4 127.13 14.75 -4 9 -4 131.93 15.61 -4 9 -5 92.27 12.52 -4 9 -5 116.29 14.24 -4 9 -6 275.87 22.06 -4 9 -6 271.54 22.69 -4 9 -7 142.11 15.07 -4 9 -7 117.73 14.35 -4 9 -8 181.34 17.17 -4 9 -8 183.80 17.73 -4 9 -9 333.41 24.32 -4 9 -10 144.48 14.76 -4 9 -11 64.12 9.52 -4 9 -12 298.36 21.00 -4 9 -13 155.91 13.76 -4 9 -13 150.42 13.36 -4 9 -14 243.09 17.12 -4 9 -14 236.51 16.61 -4 9 -15 18.63 4.53 -4 9 -15 14.66 3.96 -4 9 -16 109.52 8.89 -4 9 -16 74.56 6.99 -4 9 -17 59.28 5.80 -4 10 5 18.24 6.33 -4 10 5 19.24 5.40 -4 10 4 239.02 18.72 -4 10 4 277.69 21.42 -4 10 3 151.60 14.60 -4 10 3 179.86 16.73 -4 10 2 361.81 25.05 -4 10 2 422.73 28.19 -4 10 1 180.53 16.27 -4 10 1 178.55 17.35 -4 10 0 265.24 20.27 -4 10 0 250.45 21.16 -4 10 -1 225.10 18.77 -4 10 -2 285.69 21.65 -4 10 -3 136.31 14.29 -4 10 -4 223.02 18.97 -4 10 -4 235.61 20.14 -4 10 -5 11.53 5.54 -4 10 -5 13.74 6.87 -4 10 -6 237.31 19.86 -4 10 -6 277.95 21.88 -4 10 -7 59.11 9.45 -4 10 -7 51.60 9.59 -4 10 -8 237.74 19.23 -4 10 -8 249.48 20.22 -4 10 -9 309.40 21.86 -4 10 -9 296.93 22.17 -4 10 -10 52.54 8.58 -4 10 -10 45.37 8.25 -4 10 -11 107.56 11.52 -4 10 -11 114.72 11.97 -4 10 -12 105.85 11.04 -4 10 -13 15.51 4.54 -4 10 -14 63.17 7.31 -4 10 -15 35.59 4.89 -4 11 5 336.26 23.34 -4 11 4 406.60 26.68 -4 11 3 106.95 11.08 -4 11 3 121.11 13.35 -4 11 2 148.85 13.48 -4 11 2 153.88 15.39 -4 11 1 128.19 12.66 -4 11 1 144.68 14.66 -4 11 0 7.19 5.23 -4 11 0 6.53 4.07 -4 11 -1 112.82 12.10 -4 11 -1 115.87 13.36 -4 11 -2 165.29 14.76 -4 11 -2 164.75 16.15 -4 11 -3 184.56 15.89 -4 11 -4 436.38 27.38 -4 11 -5 336.16 22.88 -4 11 -6 196.20 16.31 -4 11 -7 82.57 10.15 -4 11 -7 76.49 10.43 -4 11 -8 5.63 4.09 -4 11 -8 5.55 4.78 -4 11 -9 68.60 9.56 -4 11 -9 77.35 9.30 -4 11 -10 30.52 6.21 -4 11 -10 24.10 6.02 -4 11 -11 77.17 8.99 -4 11 -11 82.35 9.46 -4 11 -12 233.12 15.91 -4 11 -12 242.41 16.57 -4 11 -13 235.91 15.30 -4 11 -13 244.33 15.71 -4 11 -14 166.37 11.27 -4 11 -14 162.56 11.35 -4 11 -15 108.28 7.78 -4 12 4 115.31 11.90 -4 12 3 202.06 16.46 -4 12 2 72.72 9.36 -4 12 2 -0.51 1.50 -4 12 1 51.15 7.03 -4 12 1 145.00 12.96 -4 12 0 52.68 8.71 -4 12 0 47.08 6.79 -4 12 -1 171.13 13.96 -4 12 -1 199.76 16.58 -4 12 -2 90.20 9.77 -4 12 -2 102.06 11.71 -4 12 -3 186.98 14.88 -4 12 -3 212.16 17.10 -4 12 -4 95.81 10.10 -4 12 -4 86.80 10.78 -4 12 -5 220.44 16.18 -4 12 -6 201.29 15.17 -4 12 -7 120.78 11.12 -4 12 -8 82.17 8.92 -4 12 -9 82.45 8.76 -4 12 -9 79.23 9.43 -4 12 -10 86.27 8.41 -4 12 -10 74.83 8.70 -4 12 -11 203.81 13.42 -4 12 -11 199.48 14.27 -4 12 -12 51.76 5.84 -4 12 -12 60.08 6.62 -4 12 -13 52.13 5.16 -4 12 -13 61.45 5.96 -4 13 2 98.48 10.42 -4 13 1 114.21 11.31 -4 13 0 421.49 25.41 -4 13 -1 141.80 11.41 -4 13 -1 -0.38 0.01 -4 13 -2 70.32 8.49 -4 13 -2 -0.40 0.64 -4 13 -3 134.43 11.24 -4 13 -3 0.83 1.04 -4 13 -4 43.37 6.89 -4 13 -4 -0.42 1.48 -4 13 -5 14.66 4.63 -4 13 -5 -0.42 1.74 -4 13 -6 35.70 6.22 -4 13 -6 19.81 3.96 -4 13 -7 221.92 14.33 -4 13 -7 255.00 16.72 -4 13 -8 225.18 13.80 -4 13 -9 157.55 10.49 -4 13 -10 173.40 10.61 4 13 11 173.01 11.50 -4 14 0 276.96 17.18 -4 14 -1 28.61 4.96 -4 14 -2 122.34 10.58 -4 14 -3 146.10 11.50 -4 14 -4 181.20 13.08 -4 14 -5 171.26 12.46 -4 14 -6 216.06 14.11 -4 14 -7 40.70 5.30 -4 14 -8 114.21 8.78 -4 14 -9 31.78 4.13 4 15 3 132.55 9.26 4 15 4 72.20 6.45 4 15 5 57.16 5.58 -5 0 0 2.50 4.16 -5 0 -1 10.68 5.45 -5 0 -2 211.87 17.47 -5 0 -3 170.45 15.33 -5 0 -4 250.86 18.95 -5 0 -5 186.60 15.50 -5 0 -6 177.41 14.74 -5 0 -7 27.09 5.61 -5 0 -8 38.13 6.03 -5 0 -9 7.63 3.17 5 0 -10 171.47 16.19 5 0 -11 5.56 4.26 5 0 -12 149.66 13.80 -5 -1 -6 90.55 9.66 -5 -1 -5 315.92 20.96 -5 -1 -4 120.51 12.00 -5 -1 -3 117.78 12.08 -5 -1 -2 145.41 13.82 -5 1 1 105.31 12.52 -5 1 0 593.44 35.13 -5 1 -1 200.85 17.58 -5 1 -2 257.55 20.02 -5 1 -3 114.23 12.68 -5 1 -4 93.80 11.19 -5 1 -5 310.79 21.70 -5 1 -6 146.83 13.67 -5 1 -7 85.60 9.87 -5 1 -8 65.45 8.26 -5 1 -9 166.49 13.03 -5 1 -10 253.32 16.52 5 -1 -10 282.59 21.05 5 -1 -11 24.27 6.39 5 -1 -12 108.09 11.52 -5 2 2 52.96 9.30 -5 2 1 439.38 28.65 -5 2 0 209.25 18.31 -5 2 -1 493.20 31.01 -5 2 -2 74.10 10.55 -5 2 -3 30.87 7.09 -5 2 -4 66.45 9.70 -5 2 -5 68.74 9.65 -5 2 -6 30.54 6.57 -5 2 -7 188.99 15.54 -5 2 -8 77.71 9.46 -5 2 -9 185.09 14.41 -5 2 -10 143.70 11.76 -5 2 -11 197.85 13.32 -5 2 -12 39.00 4.63 -5 3 2 40.54 8.18 -5 3 1 52.17 9.16 -5 3 0 3.49 4.37 -5 3 -1 48.36 9.06 -5 3 -2 89.51 11.41 -5 3 -3 220.94 17.99 -5 3 -3 201.99 16.82 -5 3 -4 308.90 22.17 -5 3 -4 298.76 20.84 -5 3 -5 316.19 21.38 -5 3 -5 253.92 18.77 -5 3 -6 156.90 14.18 -5 3 -6 127.46 11.75 -5 3 -7 222.94 17.29 -5 3 -8 7.95 4.27 -5 3 -9 32.61 6.33 -5 3 -10 9.65 3.91 -5 3 -11 85.42 8.41 -5 3 -12 72.59 6.83 -5 4 3 153.45 14.72 -5 4 2 125.20 13.41 -5 4 1 103.75 12.26 -5 4 0 4.26 4.57 -5 4 -1 148.91 14.45 -5 4 -1 121.67 13.25 -5 4 -2 115.69 13.00 -5 4 -2 124.41 13.13 -5 4 -3 99.00 12.00 -5 4 -3 107.28 11.78 -5 4 -4 149.77 14.32 -5 4 -4 144.27 13.58 -5 4 -5 90.38 10.97 -5 4 -5 72.82 9.36 -5 4 -6 88.82 10.67 -5 4 -6 76.65 9.05 -5 4 -7 97.40 10.88 -5 4 -7 92.02 9.54 -5 4 -8 80.95 9.80 -5 4 -9 189.55 14.62 -5 4 -10 25.24 5.33 -5 4 -11 141.64 11.15 -5 4 -12 58.26 6.21 -5 5 2 200.62 17.02 -5 5 1 136.27 13.81 -5 5 0 302.67 21.64 -5 5 0 268.18 20.65 -5 5 -1 185.52 16.10 -5 5 -1 169.13 15.58 -5 5 -2 119.46 12.78 -5 5 -2 112.79 12.33 -5 5 -3 18.10 5.45 -5 5 -3 16.70 5.94 -5 5 -4 76.87 10.24 -5 5 -4 67.55 9.33 -5 5 -5 48.62 7.72 -5 5 -5 48.15 8.13 -5 5 -6 53.01 7.49 -5 5 -6 54.04 8.34 -5 5 -7 211.24 16.07 -5 5 -7 179.19 14.19 -5 5 -8 326.56 21.07 -5 5 -8 315.99 19.26 -5 5 -9 155.62 12.36 -5 5 -9 112.57 9.50 -5 5 -10 215.95 15.08 -5 5 -11 24.45 4.61 -5 5 -12 54.36 5.85 -5 6 0 83.70 10.76 -5 6 -1 93.29 11.02 -5 6 -1 88.53 10.97 -5 6 -2 148.88 14.17 -5 6 -2 160.35 14.62 -5 6 -3 94.31 11.55 -5 6 -3 102.89 11.35 -5 6 -4 315.76 21.93 -5 6 -4 326.23 21.71 -5 6 -5 137.14 13.10 -5 6 -5 134.66 12.64 -5 6 -6 112.94 11.69 -5 6 -6 113.05 11.06 -5 6 -7 43.44 6.49 -5 6 -7 40.20 6.94 -5 6 -8 113.85 10.72 -5 6 -8 101.30 9.40 -5 6 -9 15.45 3.57 -5 6 -9 15.14 4.36 -5 6 -10 56.95 6.94 -5 6 -11 68.89 7.04 -5 6 -12 76.73 6.71 -5 7 2 103.19 11.01 -5 7 1 26.21 6.12 -5 7 0 166.75 14.92 -5 7 -1 27.75 6.53 -5 7 -2 138.86 13.28 -5 7 -3 197.29 15.76 -5 7 -4 92.80 10.56 -5 7 -4 96.54 10.38 -5 7 -5 207.90 15.80 -5 7 -5 202.26 15.55 -5 7 -6 82.89 9.51 -5 7 -6 98.41 9.95 -5 7 -7 132.83 11.63 -5 7 -7 117.17 10.65 -5 7 -8 63.40 7.64 -5 7 -8 51.21 6.53 -5 7 -9 1.84 1.98 -5 7 -9 4.81 3.09 -5 7 -10 55.06 6.36 -5 7 -11 46.44 5.32 -5 8 1 244.20 17.21 -5 8 0 146.77 12.72 -5 8 -1 202.51 15.72 -5 8 -1 234.45 17.01 -5 8 -2 63.07 8.58 -5 8 -2 53.68 7.74 -5 8 -3 146.36 12.54 -5 8 -3 142.41 12.59 -5 8 -4 5.98 3.67 -5 8 -5 100.43 9.97 -5 8 -6 8.25 3.48 -5 8 -7 117.33 10.38 -5 8 -7 114.46 9.86 -5 8 -8 120.24 10.13 -5 8 -8 121.20 9.56 -5 8 -9 191.72 12.33 -5 8 -9 151.92 10.53 -5 8 -10 128.34 9.40 -5 9 0 33.33 5.67 -5 9 -1 106.96 9.91 -5 9 -1 114.93 10.92 -5 9 -2 43.31 6.63 -5 9 -2 47.55 6.46 -5 9 -3 129.79 10.70 -5 9 -3 100.96 10.20 -5 9 -4 152.60 11.63 -5 9 -4 140.42 11.78 -5 9 -5 100.77 9.17 -5 9 -5 102.57 9.46 -5 9 -6 103.24 8.82 -5 9 -6 88.83 8.49 -5 9 -7 124.83 9.61 -5 9 -8 97.48 7.74 -5 10 -2 90.81 7.87 -5 10 -3 58.53 6.18 -5 10 -3 66.54 7.29 -5 10 -4 321.83 17.63 -5 10 -4 311.90 18.34 -5 10 -5 84.27 7.19 -5 10 -5 87.66 7.83 -5 10 -6 72.44 6.32 -5 10 -6 70.83 6.59 0 0 0 0.00 0.00 TITL exp_8447 in P2(1)2(1)2(1) REM P2(1)2(1)2(1) (#19 in standard setting) CELL 1.54184 4.656787 16.873051 22.965852 90.0000 90.0000 90.0000 ZERR 8.00 0.000106 0.000387 0.000568 0.0000 0.0000 0.0000 LATT -1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H N O UNIT 88.00 80.00 8.00 8.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 38586 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group I001 I 0.96974(13) 0.09633(3) 0.44517(2) 0.02097(19) Uani 1 1 d . . . . . S002 S 0.5131(6) 0.75578(12) 0.33976(9) 0.0208(5) Uani 1 1 d . . . . . O003 O 0.4899(14) 0.5315(3) 0.2469(3) 0.0161(12) Uani 1 1 d . . . . . O004 O 0.2312(15) 0.4406(4) 0.3566(3) 0.0192(14) Uani 1 1 d . . . . . N005 N 0.0585(17) 0.5839(4) 0.2701(3) 0.0155(15) Uani 1 1 d . . . . . H005 H -0.1238 0.5766 0.2729 0.019 Uiso 1 1 calc R . . . . N006 N 0.1725(18) 0.6577(5) 0.2832(4) 0.0182(17) Uani 1 1 d . . . . . H006 H 0.1376 0.6970 0.2605 0.022 Uiso 1 1 calc R . . . . N007 N 0.3486(17) 0.6092(5) 0.3695(3) 0.0187(16) Uani 1 1 d . . . . . H007 H 0.2513 0.5676 0.3606 0.022 Uiso 1 1 calc R . . . . N008 N 0.2482(16) 0.3796(4) 0.2688(3) 0.0147(15) Uani 1 1 d . . . . . H008 H 0.3067 0.3404 0.2480 0.018 Uiso 1 1 calc R . . . . C009 C 0.506(2) 0.6077(5) 0.4236(4) 0.0169(17) Uani 1 1 d . . . . . C00A C 0.755(2) 0.1914(5) 0.4033(4) 0.0137(18) Uani 1 1 d . . . . . C00B C 0.423(2) 0.6568(6) 0.4689(4) 0.024(2) Uani 1 1 d . . . . . H00B H 0.2732 0.6925 0.4639 0.029 Uiso 1 1 calc R . . . . C00C C 0.465(2) 0.3160(5) 0.3515(4) 0.0173(18) Uani 1 1 d . . . . . C00D C 0.078(2) 0.4449(5) 0.2429(4) 0.0159(19) Uani 1 1 d . . . . . H00D H -0.1115 0.4466 0.2612 0.019 Uiso 1 1 calc R . . . . C00E C 0.446(2) 0.2383(5) 0.3294(4) 0.0175(18) Uani 1 1 d . . . . . H00E H 0.3365 0.2285 0.2962 0.021 Uiso 1 1 calc R . . . . C00F C 0.231(2) 0.5227(6) 0.2529(4) 0.018(2) Uani 1 1 d . . . . . C00G C 0.588(2) 0.1767(5) 0.3564(4) 0.019(2) Uani 1 1 d . . . . . H00G H 0.5684 0.1252 0.3424 0.023 Uiso 1 1 calc R . . . . C00H C 0.722(2) 0.5535(6) 0.4298(4) 0.020(2) Uani 1 1 d . . . . . H00H H 0.7747 0.5215 0.3986 0.025 Uiso 1 1 calc R . . . . C00I C 0.307(2) 0.3839(5) 0.3257(4) 0.0177(19) Uani 1 1 d . . . . . C00J C 0.566(3) 0.6523(6) 0.5222(4) 0.029(2) Uani 1 1 d . . . . . H00J H 0.5183 0.6865 0.5524 0.034 Uiso 1 1 calc R . . . . C00K C 0.643(2) 0.3288(5) 0.3998(4) 0.018(2) Uani 1 1 d . . . . . H00K H 0.6615 0.3799 0.4146 0.022 Uiso 1 1 calc R . . . . C00L C 0.044(3) 0.4302(6) 0.1774(4) 0.025(2) Uani 1 1 d . . . . . H00A H 0.2298 0.4293 0.1593 0.037 Uiso 1 1 calc GR . . . . H00C H -0.0693 0.4719 0.1606 0.037 Uiso 1 1 calc GR . . . . H00F H -0.0501 0.3803 0.1712 0.037 Uiso 1 1 calc GR . . . . C00M C 0.790(3) 0.2677(7) 0.4260(4) 0.024(2) Uani 1 1 d . . . . . H00M H 0.9097 0.2768 0.4578 0.029 Uiso 1 1 calc R . . . . C00N C 0.341(2) 0.6695(5) 0.3319(4) 0.0147(18) Uani 1 1 d . . . . . C00O C 0.780(3) 0.5958(9) 0.5292(5) 0.041(3) Uani 1 1 d . . . . . H00O H 0.8708 0.5908 0.5651 0.050 Uiso 1 1 calc R . . . . C00P C 0.862(3) 0.5464(7) 0.4830(5) 0.032(3) Uani 1 1 d . . . . . H00P H 1.0073 0.5093 0.4879 0.039 Uiso 1 1 calc R . . . . 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 I001 0.0256(3) 0.0169(3) 0.0204(3) 0.0042(2) -0.0011(3) 0.0034(3) S002 0.0269(13) 0.0150(9) 0.0206(10) -0.0002(8) -0.0010(11) -0.0054(10) O003 0.010(3) 0.017(3) 0.022(3) 0.001(2) -0.001(3) -0.002(3) O004 0.027(4) 0.011(3) 0.020(3) -0.007(3) -0.002(3) 0.002(3) N005 0.011(3) 0.011(3) 0.024(4) -0.003(3) -0.004(3) 0.002(3) N006 0.019(4) 0.014(4) 0.022(4) 0.003(3) -0.009(3) 0.005(3) N007 0.022(4) 0.013(4) 0.021(4) -0.003(3) -0.006(3) -0.006(3) N008 0.013(4) 0.015(4) 0.016(4) 0.000(3) 0.002(3) 0.003(3) C009 0.025(5) 0.009(4) 0.016(4) 0.000(3) -0.004(4) -0.006(4) C00A 0.022(5) 0.006(4) 0.013(4) -0.002(3) 0.002(4) 0.003(3) C00B 0.030(6) 0.019(4) 0.022(5) -0.002(4) -0.001(4) -0.007(4) C00C 0.022(5) 0.014(4) 0.017(4) 0.007(3) 0.003(4) -0.007(4) C00D 0.012(4) 0.011(4) 0.025(5) 0.011(3) 0.000(4) 0.006(3) C00E 0.018(4) 0.018(4) 0.016(4) 0.001(3) -0.006(4) 0.003(4) C00F 0.012(5) 0.024(5) 0.019(5) -0.007(4) 0.004(4) 0.002(4) C00G 0.023(5) 0.015(4) 0.021(4) -0.001(3) 0.001(4) -0.004(4) C00H 0.018(5) 0.022(5) 0.021(5) 0.014(4) -0.005(4) -0.004(4) C00I 0.017(5) 0.013(4) 0.022(5) -0.003(4) -0.002(4) -0.001(4) C00J 0.039(6) 0.027(5) 0.020(5) 0.003(4) 0.002(5) -0.008(5) C00K 0.029(5) 0.012(4) 0.013(4) -0.003(3) -0.003(4) 0.000(4) C00L 0.028(5) 0.029(5) 0.018(4) -0.004(4) -0.005(4) 0.002(5) C00M 0.030(6) 0.028(5) 0.016(5) -0.001(4) -0.005(4) -0.001(5) C00N 0.014(4) 0.012(4) 0.018(4) 0.004(3) 0.004(4) 0.000(3) C00O 0.041(7) 0.061(8) 0.023(5) 0.014(6) -0.013(5) -0.032(7) C00P 0.026(6) 0.033(6) 0.038(6) 0.010(5) -0.005(5) -0.016(5) 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' I I -0.3257 6.8362 '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' O O 0.0492 0.0322 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N006 N005 H005 119.5 . . ? C00F N005 H005 119.5 . . ? C00F N005 N006 121.1(8) . . ? N005 N006 H006 119.2 . . ? C00N N006 N005 121.6(7) . . ? C00N N006 H006 119.2 . . ? C009 N007 H007 117.1 . . ? C00N N007 H007 117.1 . . ? C00N N007 C009 125.7(8) . . ? C00D N008 H008 121.2 . . ? C00I N008 H008 121.2 . . ? C00I N008 C00D 117.5(8) . . ? C00B C009 N007 119.7(9) . . ? C00H C009 N007 118.4(8) . . ? C00H C009 C00B 121.8(9) . . ? C00G C00A I001 119.6(6) . . ? C00G C00A C00M 122.3(9) . . ? C00M C00A I001 118.1(7) . . ? C009 C00B H00B 120.2 . . ? C009 C00B C00J 119.7(10) . . ? C00J C00B H00B 120.2 . . ? C00E C00C C00I 122.9(8) . . ? C00K C00C C00E 117.8(8) . . ? C00K C00C C00I 119.3(8) . . ? N008 C00D H00D 109.4 . . ? N008 C00D C00F 109.6(8) . . ? N008 C00D C00L 109.3(7) . . ? C00F C00D H00D 109.4 . . ? C00F C00D C00L 109.8(8) . . ? C00L C00D H00D 109.4 . . ? C00C C00E H00E 119.7 . . ? C00G C00E C00C 120.6(9) . . ? C00G C00E H00E 119.7 . . ? O003 C00F N005 121.3(9) . . ? O003 C00F C00D 123.5(9) . . ? N005 C00F C00D 115.2(8) . . ? C00A C00G C00E 119.7(9) . . ? C00A C00G H00G 120.1 . . ? C00E C00G H00G 120.1 . . ? C009 C00H H00H 120.2 . . ? C009 C00H C00P 119.6(10) . . ? C00P C00H H00H 120.2 . . ? O004 C00I N008 122.7(9) . . ? O004 C00I C00C 120.5(8) . . ? N008 C00I C00C 116.8(8) . . ? C00B C00J H00J 120.6 . . ? C00O C00J C00B 118.8(10) . . ? C00O C00J H00J 120.6 . . ? C00C C00K H00K 119.2 . . ? C00M C00K C00C 121.7(9) . . ? C00M C00K H00K 119.2 . . ? C00D C00L H00A 109.5 . . ? C00D C00L H00C 109.5 . . ? C00D C00L H00F 109.5 . . ? H00A C00L H00C 109.5 . . ? H00A C00L H00F 109.5 . . ? H00C C00L H00F 109.5 . . ? C00A C00M H00M 121.1 . . ? C00K C00M C00A 117.8(9) . . ? C00K C00M H00M 121.1 . . ? N006 C00N S002 119.1(7) . . ? N007 C00N S002 125.5(7) . . ? N007 C00N N006 115.4(8) . . ? C00J C00O H00O 119.5 . . ? C00J C00O C00P 121.0(10) . . ? C00P C00O H00O 119.5 . . ? C00H C00P C00O 119.2(11) . . ? C00H C00P H00P 120.4 . . ? C00O C00P H00P 120.4 . . ? 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 I001 C00A 2.122(9) . ? S002 C00N 1.672(9) . ? O003 C00F 1.223(12) . ? O004 C00I 1.243(11) . ? N005 H005 0.8600 . ? N005 N006 1.386(10) . ? N005 C00F 1.367(12) . ? N006 H006 0.8600 . ? N006 C00N 1.379(12) . ? N007 H007 0.8600 . ? N007 C009 1.443(11) . ? N007 C00N 1.334(12) . ? N008 H008 0.8600 . ? N008 C00D 1.480(11) . ? N008 C00I 1.339(13) . ? C009 C00B 1.386(13) . ? C009 C00H 1.366(14) . ? C00A C00G 1.352(13) . ? C00A C00M 1.398(13) . ? C00B H00B 0.9300 . ? C00B C00J 1.393(15) . ? C00C C00E 1.409(12) . ? C00C C00I 1.483(13) . ? C00C C00K 1.401(13) . ? C00D H00D 0.9800 . ? C00D C00F 1.510(13) . ? C00D C00L 1.533(13) . ? C00E H00E 0.9300 . ? C00E C00G 1.380(13) . ? C00G H00G 0.9300 . ? C00H H00H 0.9300 . ? C00H C00P 1.389(15) . ? C00J H00J 0.9300 . ? C00J C00O 1.39(2) . ? C00K H00K 0.9300 . ? C00K C00M 1.378(14) . ? C00L H00A 0.9600 . ? C00L H00C 0.9600 . ? C00L H00F 0.9600 . ? C00M H00M 0.9300 . ? C00O H00O 0.9300 . ? C00O C00P 1.402(19) . ? C00P H00P 0.9300 . ?