#------------------------------------------------------------------------------ #$Date: 2024-07-05 20:59:19 +0300 (Fri, 05 Jul 2024) $ #$Revision: 293269 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/99/7159907.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_7159907 loop_ _publ_author_name 'Wang, Si-Yu' 'Liu, Chu' 'Yang, Wei' 'Tian, Zhong-Ying' 'Yuan, Lin' 'Xie, Long-Yong' _publ_section_title ; Efficient synthesis of SCF3-containing 3-alkenylquinoxalinones via three-component radical cascade reaction. ; _journal_issue 18 _journal_name_full 'Organic & biomolecular chemistry' _journal_page_first 3740 _journal_page_last 3745 _journal_paper_doi 10.1039/d4ob00363b _journal_volume 22 _journal_year 2024 _chemical_formula_moiety 'C18 H13 F3 N2 O S' _chemical_formula_sum 'C18 H13 F3 N2 O S' _chemical_formula_weight 362.36 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-01-15 _audit_creation_method ; Olex2 1.5-beta (compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374) ; _audit_update_record ; 2024-01-15 deposited with the CCDC. 2024-04-17 downloaded from the CCDC. ; _cell_angle_alpha 90.169(3) _cell_angle_beta 91.422(3) _cell_angle_gamma 90.026(3) _cell_formula_units_Z 2 _cell_length_a 4.7880(12) _cell_length_b 10.509(3) _cell_length_c 16.019(4) _cell_measurement_reflns_used 3241 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 26.77 _cell_measurement_theta_min 2.31 _cell_volume 805.8(4) _computing_molecular_graphics 'Olex2 1.5-beta (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-beta (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.960 _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 0.0200 _diffrn_reflns_av_unetI/netI 0.0234 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.960 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 9105 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.960 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.600 _diffrn_reflns_theta_min 1.272 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.242 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.493 _exptl_crystal_description block _exptl_crystal_F_000 372 _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.23 _refine_diff_density_max 0.229 _refine_diff_density_min -0.267 _refine_diff_density_rms 0.043 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 227 _refine_ls_number_reflns 3587 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.0582 _refine_ls_R_factor_gt 0.0449 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+0.1409P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1232 _refine_ls_wR_factor_ref 0.1340 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2762 _reflns_number_total 3587 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ob00363b2.cif _cod_data_source_block 11 _cod_depositor_comments 'Adding full bibliography for 7159907.cif.' _cod_database_code 7159907 _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_estimated_absorpt_t_max 0.947 _shelx_estimated_absorpt_t_min 0.897 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C14(H14), C2(H2), C17(H17), C7(H7), C15(H15), C16(H16), C9(H9), C5(H5), C6(H6), C8(H8) 2.b Idealised Me refined as rotating group: C18(H18A,H18B,H18C) ; _shelx_res_file ; TITL 11_a.res in P-1 11.res created by SHELXL-2018/3 at 09:50:03 on 15-Jan-2024 REM Old TITL 11 in P-1 REM SHELXT solution in P-1: R1 0.201, Rweak 0.010, Alpha 0.037 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C18 N2 O F3 S CELL 0.71073 4.788 10.5089 16.0194 90.169 91.422 90.026 ZERR 2 0.0012 0.0027 0.0041 0.003 0.003 0.003 LATT 1 SFAC C H F N O S UNIT 36 26 6 4 2 2 L.S. 4 0 0 PLAN 5 SIZE 0.46 0.42 0.23 TEMP 23 CONF BOND list 4 fmap 2 53 MORE -1 BOND $H ACTA REM REM REM WGHT 0.072800 0.140900 FVAR 0.78524 S1 6 0.239699 0.698738 0.663058 11.00000 0.10206 0.04323 = 0.04622 -0.00714 -0.01208 0.02124 F2 3 0.252774 0.669075 0.501585 11.00000 0.09320 0.11049 = 0.04942 0.00188 0.00756 0.01784 F3 3 -0.126386 0.616294 0.551858 11.00000 0.07875 0.08498 = 0.08848 0.00078 -0.01416 -0.00681 F1 3 -0.018634 0.813053 0.546576 11.00000 0.14980 0.05676 = 0.07649 -0.00128 -0.03668 0.03676 O1 5 0.253564 0.283208 0.628726 11.00000 0.08398 0.05216 = 0.05659 -0.00731 -0.02904 0.00651 N1 4 0.716601 0.326495 0.803323 11.00000 0.05021 0.03546 = 0.04463 -0.00629 -0.00352 0.00339 N2 4 0.581839 0.147847 0.679991 11.00000 0.06291 0.03657 = 0.03842 -0.00861 -0.00386 -0.00055 C4 1 0.448942 0.564397 0.819220 11.00000 0.04931 0.03409 = 0.03908 -0.00273 -0.00355 0.00768 C13 1 0.834291 0.206262 0.804607 11.00000 0.04590 0.03449 = 0.04371 -0.00543 0.00058 0.00057 C10 1 0.540824 0.355392 0.743668 11.00000 0.04881 0.03624 = 0.03616 -0.00500 0.00175 0.00164 C12 1 0.775197 0.116225 0.742189 11.00000 0.05017 0.03578 = 0.04200 -0.00312 0.00333 -0.00039 C3 1 0.435822 0.487824 0.740677 11.00000 0.05250 0.03817 = 0.03972 -0.00375 0.00206 0.00487 C11 1 0.442923 0.262369 0.678935 11.00000 0.05839 0.04067 = 0.03917 -0.00245 -0.00095 -0.00035 C14 1 1.024549 0.176147 0.868661 11.00000 0.05680 0.04527 = 0.05575 -0.00856 -0.01020 0.00420 AFIX 43 H14 2 1.063835 0.235737 0.910358 11.00000 -1.20000 AFIX 0 C2 1 0.340912 0.539295 0.669208 11.00000 0.07282 0.04151 = 0.03735 -0.00427 -0.00158 0.01307 AFIX 43 H2 2 0.328445 0.488832 0.621472 11.00000 -1.20000 AFIX 0 C17 1 0.909338 -0.002022 0.745562 11.00000 0.07197 0.03737 = 0.05457 -0.01072 0.00058 0.00602 AFIX 43 H17 2 0.871477 -0.062625 0.704393 11.00000 -1.20000 AFIX 0 C7 1 0.452410 0.712129 0.963152 11.00000 0.06664 0.05328 = 0.04955 -0.01668 -0.00889 0.00524 AFIX 43 H7 2 0.453548 0.761150 1.011588 11.00000 -1.20000 AFIX 0 C1 1 0.081031 0.697135 0.561051 11.00000 0.06955 0.04674 = 0.04969 0.00060 -0.00387 0.01138 C15 1 1.154771 0.060147 0.871235 11.00000 0.06290 0.04984 = 0.06554 -0.00389 -0.01529 0.01022 AFIX 43 H15 2 1.281751 0.041103 0.914262 11.00000 -1.20000 AFIX 0 C16 1 1.095341 -0.028778 0.808956 11.00000 0.06795 0.04135 = 0.07084 -0.00506 -0.00125 0.01459 AFIX 43 H16 2 1.183538 -0.107594 0.810505 11.00000 -1.20000 AFIX 0 C18 1 0.513322 0.057401 0.612525 11.00000 0.10003 0.04846 = 0.05238 -0.01772 -0.01535 0.00263 AFIX 137 H18A 2 0.678754 0.038478 0.582201 11.00000 -1.50000 H18B 2 0.375350 0.094130 0.575376 11.00000 -1.50000 H18C 2 0.441056 -0.019551 0.635879 11.00000 -1.50000 AFIX 0 C9 1 0.276807 0.536989 0.883108 11.00000 0.09423 0.05428 = 0.05994 -0.02067 0.02265 -0.02818 AFIX 43 H9 2 0.155534 0.468053 0.878343 11.00000 -1.20000 AFIX 0 C5 1 0.623741 0.668666 0.828582 11.00000 0.07216 0.07316 = 0.05387 -0.01064 0.00909 -0.02534 AFIX 43 H5 2 0.743772 0.689955 0.786044 11.00000 -1.20000 AFIX 0 C6 1 0.621545 0.741306 0.900439 11.00000 0.07837 0.06480 = 0.06245 -0.01645 -0.00535 -0.02637 AFIX 43 H6 2 0.739036 0.811547 0.905496 11.00000 -1.20000 AFIX 0 C8 1 0.279725 0.610200 0.954992 11.00000 0.10120 0.08173 = 0.05922 -0.02912 0.03053 -0.02814 AFIX 43 H8 2 0.162058 0.589352 0.998211 11.00000 -1.20000 AFIX 0 HKLF 4 REM 11_a.res in P-1 REM wR2 = 0.1340, GooF = S = 1.052, Restrained GooF = 1.052 for all data REM R1 = 0.0449 for 2762 Fo > 4sig(Fo) and 0.0582 for all 3587 data REM 227 parameters refined using 0 restraints END WGHT 0.0726 0.1412 REM Highest difference peak 0.229, deepest hole -0.267, 1-sigma level 0.043 Q1 1 0.4511 0.4173 0.7415 11.00000 0.05 0.23 Q2 1 0.1134 0.6423 0.6790 11.00000 0.05 0.23 Q3 1 -0.1734 0.6877 0.5796 11.00000 0.05 0.22 Q4 1 0.7862 0.1566 0.7814 11.00000 0.05 0.20 Q5 1 0.4331 0.5235 0.7830 11.00000 0.05 0.20 ; _shelx_res_checksum 36772 _shelx_hkl_file ; 1 0 0 216.38 4.40 1 0 0 214.98 4.50 -1 0 0 216.88 4.60 -1 0 0 212.88 4.20 2 0 0 104.69 2.90 2 0 0 113.19 2.70 -2 0 0 106.19 2.20 -2 0 0 110.49 3.00 3 0 0 42.30 1.60 3 0 0 45.90 1.90 -3 0 0 45.30 2.00 4 0 0 21.70 1.30 4 0 0 22.40 1.60 -4 0 0 20.30 1.60 5 0 0 -0.20 0.80 5 0 0 0.90 0.70 -5 0 0 0.30 0.80 6 0 0 3.80 1.20 -6 0 0 2.00 1.10 -6 1 0 1.40 1.20 6 -1 0 2.30 1.10 -5 1 0 7.70 1.40 5 -1 0 6.00 1.20 -4 1 0 0.80 0.80 4 -1 0 -0.30 0.60 4 -1 0 -0.20 0.40 -3 1 0 60.39 1.60 -3 1 0 57.89 2.30 3 -1 0 58.49 1.90 3 -1 0 63.69 2.30 -2 1 0 309.97 6.20 -2 1 0 301.27 6.80 2 -1 0 314.77 6.40 2 -1 0 308.27 6.80 -1 1 0 0.30 0.30 -1 1 0 0.20 0.20 1 -1 0 0.10 0.20 1 -1 0 0.30 0.20 0 1 0 672.63 13.10 0 1 0 684.03 13.30 0 -1 0 692.03 13.30 1 1 0 4000.70 77.49 1 1 0 3876.21 77.69 1 1 0 4111.19 76.19 -1 -1 0 3978.70 76.79 2 1 0 193.88 4.60 2 1 0 197.88 4.50 -2 -1 0 201.88 4.70 3 1 0 209.88 5.30 3 1 0 204.48 5.00 -3 -1 0 208.38 5.30 4 1 0 25.60 1.70 4 1 0 25.60 1.50 -4 -1 0 27.10 1.70 5 1 0 21.60 1.60 5 1 0 15.70 1.80 -5 -1 0 22.20 2.10 6 1 0 0.80 1.00 -6 -1 0 -0.80 0.90 6 -2 0 -0.30 0.80 -5 2 0 2.30 1.10 5 -2 0 2.60 1.10 -4 2 0 9.00 1.30 4 -2 0 10.40 1.40 -3 2 0 120.99 3.80 -3 2 0 125.19 3.00 3 -2 0 132.89 3.20 3 -2 0 131.09 3.80 -2 2 0 32.80 1.50 -2 2 0 34.70 1.10 2 -2 0 33.00 1.40 2 -2 0 35.30 1.10 -1 2 0 243.18 5.00 1 -2 0 239.38 5.20 1 -2 0 240.58 4.70 0 2 0 1274.17 24.60 0 2 0 1247.78 24.50 0 -2 0 1305.17 24.90 0 -2 0 1281.97 24.80 1 2 0 345.67 6.80 1 2 0 342.47 7.10 -1 -2 0 354.26 7.20 -1 -2 0 333.37 6.90 2 2 0 201.18 4.80 2 2 0 204.48 4.80 2 2 0 208.38 4.10 -2 -2 0 210.58 4.80 3 2 0 30.00 1.50 3 2 0 26.60 1.50 -3 -2 0 27.30 1.50 4 2 0 67.19 2.80 4 2 0 64.29 2.50 -4 -2 0 62.99 2.70 5 2 0 29.30 2.10 5 2 0 36.30 2.10 -5 -2 0 32.50 2.20 6 2 0 1.90 0.90 6 2 0 3.40 1.20 -6 -2 0 1.80 1.10 -5 3 0 50.69 2.90 5 -3 0 58.79 3.10 -4 3 0 3.70 1.00 4 -3 0 3.50 0.90 -3 3 0 68.19 2.60 -3 3 0 68.19 2.00 3 -3 0 64.59 2.50 3 -3 0 64.99 1.90 -2 3 0 2.70 0.40 -2 3 0 3.10 0.60 2 -3 0 2.10 0.50 2 -3 0 3.00 0.30 -1 3 0 67.39 1.90 1 -3 0 66.99 1.90 1 -3 0 67.89 1.50 1 -3 0 67.59 1.90 0 3 0 1472.45 29.10 0 3 0 1521.65 29.30 0 -3 0 1553.34 29.30 0 -3 0 1524.85 29.30 1 3 0 53.69 1.40 1 3 0 54.09 1.60 -1 -3 0 53.99 1.40 -1 -3 0 51.79 1.60 2 3 0 1473.55 29.10 2 3 0 1460.65 28.40 -2 -3 0 1516.55 29.30 -2 -3 0 1487.45 29.00 3 3 0 15.40 1.30 -3 -3 0 16.20 1.10 4 3 0 1.00 0.70 4 3 0 2.10 0.80 -4 -3 0 1.10 0.60 5 3 0 -0.20 0.60 -5 -3 0 1.30 0.80 6 3 0 0.60 0.80 -6 -3 0 0.40 1.00 -5 4 0 33.70 2.50 5 -4 0 27.70 2.20 -4 4 0 27.50 2.10 4 -4 0 29.60 1.90 -3 4 0 33.20 1.40 -3 4 0 29.50 1.70 3 -4 0 31.00 1.70 -2 4 0 28.40 1.50 -2 4 0 28.50 1.20 2 -4 0 25.80 1.30 2 -4 0 25.60 0.80 -1 4 0 136.49 3.40 1 -4 0 143.29 2.90 1 -4 0 137.09 3.50 1 -4 0 139.09 3.40 0 4 0 136.69 3.30 0 4 0 137.59 3.00 0 -4 0 135.29 3.10 0 -4 0 136.09 3.30 1 4 0 0.20 0.30 1 4 0 0.60 0.30 -1 -4 0 0.30 0.20 -1 -4 0 0.60 0.40 2 4 0 169.18 3.80 -2 -4 0 170.18 4.00 -2 -4 0 169.98 4.40 3 4 0 9.00 1.00 -3 -4 0 7.20 1.00 -3 -4 0 7.30 0.90 4 4 0 3.50 0.90 -4 -4 0 2.40 0.90 -4 -4 0 2.70 0.80 5 4 0 6.70 1.30 -5 -4 0 8.80 1.30 -5 -4 0 11.40 1.70 -5 5 0 2.00 1.10 5 -5 0 1.70 1.00 -4 5 0 106.49 4.10 4 -5 0 103.29 3.90 -3 5 0 7.90 0.90 -3 5 0 7.40 1.20 3 -5 0 10.10 1.20 -2 5 0 303.47 7.10 -2 5 0 293.87 6.80 2 -5 0 300.17 7.00 -1 5 0 1259.57 25.00 1 -5 0 1257.57 24.20 1 -5 0 1264.67 24.80 1 -5 0 1268.87 25.00 0 5 0 365.36 8.00 0 5 0 378.86 7.60 0 -5 0 369.56 8.00 0 -5 0 368.66 7.60 1 5 0 170.88 4.00 1 5 0 170.68 4.10 -1 -5 0 168.28 3.80 -1 -5 0 172.28 4.30 2 5 0 398.46 8.30 2 5 0 391.66 8.80 -2 -5 0 400.46 8.40 -2 -5 0 401.16 8.90 3 5 0 1.10 0.60 -3 -5 0 1.40 0.50 -3 -5 0 2.00 0.70 4 5 0 0.90 0.70 -4 -5 0 0.00 0.70 -4 -5 0 1.00 0.70 5 5 0 5.10 1.10 -5 -5 0 3.50 1.20 -5 6 0 0.10 0.90 5 -6 0 1.20 1.00 -4 6 0 5.50 1.20 4 -6 0 7.60 1.30 -3 6 0 8.40 1.10 -3 6 0 5.90 1.10 3 -6 0 8.00 1.10 -2 6 0 2.90 0.60 -2 6 0 2.00 0.70 2 -6 0 2.80 0.70 -1 6 0 612.54 12.70 1 -6 0 597.44 12.70 1 -6 0 606.64 12.50 1 -6 0 597.84 11.80 0 6 0 393.86 8.10 0 6 0 387.06 8.50 0 -6 0 389.56 8.50 0 -6 0 386.76 8.10 1 6 0 52.69 1.90 1 6 0 53.89 1.90 -1 -6 0 54.59 1.60 -1 -6 0 58.69 2.10 2 6 0 4.30 0.70 2 6 0 3.70 0.60 -2 -6 0 6.20 0.70 -2 -6 0 4.60 0.80 3 6 0 32.30 1.80 -3 -6 0 34.00 2.00 4 6 0 -0.20 0.60 -4 -6 0 0.80 0.80 5 6 0 0.90 0.90 -5 -6 0 3.50 1.10 -5 7 0 1.10 1.10 5 -7 0 1.10 1.00 -4 7 0 3.30 1.00 4 -7 0 1.10 0.80 -3 7 0 7.80 1.10 -3 7 0 6.50 1.10 3 -7 0 6.80 1.10 -2 7 0 13.60 1.30 -2 7 0 13.00 1.30 2 -7 0 10.20 1.10 -1 7 0 307.27 7.30 1 -7 0 308.37 6.90 1 -7 0 305.27 7.20 0 7 0 98.19 2.60 0 7 0 96.69 3.00 0 -7 0 97.69 2.60 0 -7 0 101.99 3.10 1 7 0 135.19 3.70 1 7 0 130.49 3.60 -1 -7 0 128.79 3.20 -1 -7 0 135.49 3.80 2 7 0 11.90 1.00 2 7 0 13.50 1.30 -2 -7 0 12.10 1.30 3 7 0 4.40 0.90 -3 -7 0 4.70 1.00 4 7 0 3.30 1.00 -4 -7 0 4.80 1.10 5 7 0 -0.80 0.70 -5 -7 0 0.90 0.90 -4 8 0 12.60 1.80 4 -8 0 10.00 1.60 -3 8 0 20.20 1.90 -3 8 0 21.00 1.50 3 -8 0 19.60 1.90 -2 8 0 15.00 1.50 -2 8 0 19.90 1.70 2 -8 0 14.00 1.40 -1 8 0 1.70 0.70 1 -8 0 2.20 0.70 1 -8 0 2.00 0.60 0 8 0 135.29 4.00 0 8 0 134.09 3.50 0 -8 0 139.39 4.00 1 8 0 68.59 2.50 1 8 0 68.59 2.40 -1 -8 0 66.69 2.60 2 8 0 5.20 0.80 2 8 0 6.30 1.00 -2 -8 0 4.40 0.90 3 8 0 5.60 1.20 -3 -8 0 7.40 1.30 4 8 0 4.80 1.20 -4 -8 0 5.00 1.20 -4 9 0 4.10 1.30 4 -9 0 6.00 1.30 -3 9 0 7.20 1.40 -3 9 0 9.10 1.40 3 -9 0 6.70 1.30 -2 9 0 7.30 1.10 -2 9 0 7.30 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10.20 1.30 -1 8 -2 1.60 0.60 1 -8 2 1.00 0.50 1 -8 2 1.30 0.60 0 8 -2 0.10 0.50 0 -8 2 0.00 0.40 0 -8 2 -0.10 0.40 1 8 -2 98.09 3.10 1 8 -2 99.19 3.00 -1 -8 2 92.99 2.80 -1 -8 2 97.39 3.20 2 8 -2 33.20 1.60 2 8 -2 33.90 1.80 -2 -8 2 34.10 1.80 3 8 -2 6.60 1.10 -3 -8 2 4.90 1.00 4 8 -2 9.90 1.50 -4 -8 2 8.60 1.40 -5 -8 2 1.00 1.20 -4 9 -2 5.30 1.40 4 -9 2 5.00 1.30 -3 9 -2 0.60 0.70 -3 9 -2 -0.50 0.70 3 -9 2 1.40 0.80 -2 9 -2 22.50 1.70 2 -9 2 19.70 1.50 2 -9 2 21.60 1.60 -1 9 -2 0.40 0.60 1 -9 2 0.70 0.60 1 -9 2 0.90 0.50 0 9 -2 19.90 1.50 0 -9 2 19.40 1.50 1 9 -2 3.20 0.70 1 9 -2 3.60 0.80 -1 -9 2 3.00 0.90 2 9 -2 1.20 0.70 2 9 -2 0.40 0.70 -2 -9 2 1.70 0.70 3 9 -2 -0.60 0.60 -3 -9 2 -0.30 0.70 4 9 -2 0.90 0.80 -4 -9 2 0.20 0.90 -4 10 -2 2.90 1.30 -3 10 -2 23.30 2.10 3 -10 2 25.00 2.30 -2 10 -2 40.60 2.40 2 -10 2 34.30 2.20 2 -10 2 37.50 2.40 -1 10 -2 9.20 1.30 1 -10 2 8.80 1.30 0 10 -2 0.20 0.70 0 -10 2 0.30 0.60 1 10 -2 8.00 1.20 -1 -10 2 8.40 1.20 2 10 -2 81.99 3.20 -2 -10 2 84.59 3.40 3 10 -2 -0.20 0.80 -3 -10 2 0.50 0.80 4 10 -2 0.90 1.00 -4 -10 2 3.10 1.10 -3 11 -2 6.50 1.40 3 -11 2 6.40 1.50 -2 11 -2 14.00 1.80 2 -11 2 14.60 1.70 -1 11 -2 40.50 2.50 1 -11 2 38.50 2.30 0 11 -2 13.70 1.60 0 -11 2 14.30 1.60 1 11 -2 0.40 0.80 -1 -11 2 0.00 0.70 -2 -11 2 22.70 2.10 3 11 -2 13.80 1.80 -3 -11 2 19.40 2.10 -2 12 -2 32.10 2.30 2 -12 2 28.10 2.50 -1 12 -2 13.10 1.80 1 -12 2 13.70 1.70 0 12 -2 9.70 1.50 0 -12 2 10.30 1.50 1 12 -2 -0.20 0.90 -1 -12 2 -0.40 0.70 -2 -12 2 24.90 2.30 -1 13 -2 8.00 1.70 1 -13 2 10.60 1.60 0 13 -2 1.80 1.00 0 -13 2 -0.60 0.70 1 13 -2 4.80 1.30 -1 -13 2 2.80 1.20 1 13 3 -0.80 0.90 0 -13 -3 7.50 1.50 0 13 3 7.10 1.40 -2 -12 -3 8.90 1.60 2 12 3 12.20 2.40 -1 -12 -3 8.10 1.40 1 12 3 8.00 1.30 0 -12 -3 20.20 2.10 0 12 3 15.80 1.80 1 -12 -3 82.69 3.70 -1 12 3 89.79 3.90 2 -12 -3 1.70 1.00 -2 12 3 1.90 1.00 -3 -11 -3 -0.70 0.90 3 11 3 0.80 1.00 -2 -11 -3 2.50 1.10 2 11 3 2.70 1.00 -1 -11 -3 2.50 0.90 1 11 3 0.00 0.70 0 -11 -3 15.90 1.70 0 11 3 18.60 1.90 1 -11 -3 40.30 2.40 -1 11 3 39.80 2.50 2 -11 -3 3.00 1.00 -2 11 3 0.90 0.80 3 -11 -3 9.00 1.60 -3 11 3 10.10 1.60 -3 -10 -3 1.00 0.80 3 10 3 0.40 0.80 -2 -10 -3 8.80 1.40 2 10 3 5.40 1.00 2 10 3 7.70 1.20 -1 -10 -3 1.60 0.80 1 10 3 1.60 0.70 1 10 3 2.10 0.80 0 -10 -3 18.80 1.80 0 10 3 20.60 1.90 1 -10 -3 -0.50 0.50 -1 10 3 -0.10 0.60 2 -10 -3 15.60 1.70 -2 10 3 14.40 1.70 3 -10 -3 -0.70 0.70 -3 10 3 0.40 0.80 -4 -9 -3 8.20 1.60 4 9 3 7.10 1.40 -3 -9 -3 14.30 1.70 3 9 3 12.60 1.60 -2 -9 -3 0.10 0.70 2 9 3 0.80 0.60 2 9 3 0.20 0.60 -1 -9 -3 181.68 5.30 1 9 3 183.78 4.90 1 9 3 182.58 5.10 0 -9 -3 117.79 3.90 0 9 3 116.49 3.80 0 9 3 121.69 3.40 1 -9 -3 249.48 6.60 -1 9 3 250.87 6.60 2 -9 -3 22.20 1.70 -2 9 3 19.90 1.80 3 -9 -3 0.70 0.70 -3 9 3 1.60 0.80 4 -9 -3 8.50 1.60 -4 -8 -3 0.50 0.80 4 8 3 1.00 0.80 -3 -8 -3 18.30 1.90 3 8 3 22.70 1.90 -2 -8 -3 5.90 1.00 2 8 3 4.60 0.80 2 8 3 7.40 1.10 -1 -8 -3 4.60 0.90 1 8 3 3.90 0.80 1 8 3 3.20 0.70 0 -8 -3 110.29 3.50 0 8 3 105.89 3.40 0 8 3 110.49 3.10 1 -8 -3 17.20 1.50 -1 8 3 13.30 1.30 2 -8 -3 23.30 1.70 -2 8 3 26.10 1.70 3 -8 -3 17.80 1.80 -3 8 3 16.80 1.70 -3 8 3 19.00 1.70 4 -8 -3 6.20 1.30 -4 8 3 3.80 1.20 -5 -7 -3 6.00 1.60 5 7 3 6.20 1.40 -4 -7 -3 2.90 1.10 4 7 3 1.90 0.90 -3 -7 -3 1.00 0.70 3 7 3 0.40 0.60 -2 -7 -3 87.59 3.10 2 7 3 83.89 2.90 2 7 3 82.29 2.70 -1 -7 -3 6.00 0.90 1 7 3 5.90 0.80 1 7 3 5.90 0.90 0 -7 -3 434.26 9.50 0 7 3 416.96 9.40 0 7 3 417.46 9.00 1 -7 -3 18.00 0.90 1 -7 -3 19.50 1.30 -1 7 3 17.50 1.20 -1 7 3 20.00 1.30 2 -7 -3 64.39 2.50 -2 7 3 62.99 2.40 -2 7 3 55.29 2.40 3 -7 -3 20.50 1.80 -3 7 3 25.10 1.50 -3 7 3 22.20 1.70 4 -7 -3 1.40 0.90 -4 7 3 1.60 1.00 5 -7 -3 0.30 1.00 -5 7 3 -0.30 1.00 -5 -6 -3 4.40 1.40 5 6 3 2.60 1.00 -4 -6 -3 1.30 0.90 4 6 3 1.70 0.90 -3 -6 -3 1.80 0.80 3 6 3 1.40 0.70 -2 -6 -3 2.30 0.60 2 6 3 1.70 0.50 2 6 3 1.80 0.60 -1 -6 -3 74.19 2.50 1 6 3 77.19 2.40 1 6 3 73.89 2.40 0 -6 -3 25.10 1.30 0 6 3 22.50 1.30 0 6 3 21.50 1.10 0 6 3 22.80 0.90 1 -6 -3 19.50 1.20 1 -6 -3 25.70 1.00 -1 6 3 24.20 1.10 -1 6 3 22.70 1.30 2 -6 -3 0.30 0.50 -2 6 3 0.40 0.50 -2 6 3 0.40 0.50 3 -6 -3 91.19 3.40 -3 6 3 98.69 3.50 -3 6 3 94.49 3.10 4 -6 -3 13.20 1.60 -4 6 3 11.90 1.60 5 -6 -3 -0.40 0.80 -5 6 3 -1.60 0.80 -5 -5 -3 14.20 2.00 5 5 3 17.20 1.90 -4 -5 -3 2.30 1.00 4 5 3 2.70 0.80 -3 -5 -3 11.70 1.30 3 5 3 12.10 1.30 -2 -5 -3 2.60 0.70 -2 -5 -3 2.70 0.40 2 5 3 4.00 0.70 2 5 3 2.40 0.50 -1 -5 -3 223.78 5.30 1 5 3 222.48 5.20 1 5 3 222.78 5.20 0 -5 -3 90.79 2.70 0 5 3 99.59 2.10 0 5 3 93.69 2.70 0 5 3 96.09 2.50 1 -5 -3 44.20 1.40 1 -5 -3 40.60 1.60 -1 5 3 39.10 1.60 -1 5 3 40.80 1.50 2 -5 -3 8.20 1.00 2 -5 -3 6.90 0.60 -2 5 3 7.60 0.90 -2 5 3 6.00 0.80 3 -5 -3 20.40 1.40 -3 5 3 20.70 1.30 -3 5 3 21.20 1.60 4 -5 -3 10.40 1.40 -4 5 3 10.50 1.50 5 -5 -3 1.00 1.00 -5 5 3 0.10 0.80 -5 -4 -3 4.80 1.30 5 4 3 7.60 1.30 -4 -4 -3 4.00 1.00 -4 -4 -3 1.90 0.80 4 4 3 1.60 0.70 -3 -4 -3 8.20 1.10 -3 -4 -3 9.30 0.90 3 4 3 9.70 1.10 -2 -4 -3 54.19 2.10 -2 -4 -3 50.99 1.60 2 4 3 51.29 1.70 2 4 3 49.40 1.90 -1 -4 -3 0.50 0.40 -1 -4 -3 0.70 0.10 1 4 3 0.30 0.30 1 4 3 0.00 0.30 0 -4 -3 701.63 14.00 0 4 3 705.83 13.40 0 4 3 692.93 14.00 0 4 3 680.83 13.80 1 -4 -3 0.40 0.20 1 -4 -3 0.20 0.30 -1 4 3 0.20 0.30 -1 4 3 0.10 0.30 2 -4 -3 384.06 7.90 2 -4 -3 375.26 8.40 -2 4 3 384.36 8.20 -2 4 3 389.46 8.50 3 -4 -3 0.20 0.30 3 -4 -3 0.30 0.50 -3 4 3 0.30 0.40 -3 4 3 0.90 0.60 4 -4 -3 23.70 1.70 -4 4 3 21.30 2.00 5 -4 -3 6.10 1.30 -5 4 3 5.60 1.30 -5 -3 -3 2.70 0.90 5 3 3 2.90 0.90 -4 -3 -3 6.30 1.00 4 3 3 5.70 1.10 -3 -3 -3 0.00 0.50 -3 -3 -3 0.00 0.40 3 3 3 1.00 0.50 -2 -3 -3 120.99 3.50 -2 -3 -3 122.79 3.10 2 3 3 126.29 3.00 2 3 3 122.79 3.30 -1 -3 -3 356.16 7.00 -1 -3 -3 357.06 7.60 1 3 3 356.06 7.60 1 3 3 364.66 7.50 0 -3 -3 30.60 1.10 0 3 3 31.90 1.20 0 3 3 31.80 0.80 0 3 3 31.50 1.10 1 -3 -3 65.29 1.70 1 -3 -3 62.49 1.90 -1 3 3 66.89 1.90 2 -3 -3 221.38 5.20 2 -3 -3 220.38 4.90 -2 3 3 216.48 5.00 -2 3 3 229.38 5.40 3 -3 -3 98.89 3.20 3 -3 -3 97.69 2.70 -3 3 3 97.09 2.60 -3 3 3 92.29 3.20 4 -3 -3 9.10 1.30 -4 3 3 8.30 1.30 5 -3 -3 0.50 0.90 -5 3 3 0.10 1.00 -6 -2 -3 6.90 1.50 -5 -2 -3 3.30 1.00 5 2 3 3.00 1.00 5 2 3 2.40 0.80 -4 -2 -3 2.80 0.80 4 2 3 2.10 0.80 4 2 3 2.60 0.80 -3 -2 -3 18.60 1.20 3 2 3 18.00 1.30 3 2 3 18.80 1.20 -2 -2 -3 8.50 0.70 2 2 3 7.90 0.80 2 2 3 7.60 0.80 2 2 3 8.10 0.60 -1 -2 -3 0.60 0.20 -1 -2 -3 0.60 0.30 1 2 3 0.90 0.30 1 2 3 0.90 0.30 0 -2 -3 262.97 5.40 0 2 3 256.27 5.50 0 2 3 260.77 5.40 0 2 3 263.37 5.10 1 -2 -3 82.89 2.00 1 -2 -3 84.29 2.10 -1 2 3 78.99 2.10 -1 2 3 82.09 2.10 2 -2 -3 121.09 3.00 2 -2 -3 123.89 3.20 -2 2 3 122.29 3.30 -2 2 3 122.09 2.90 3 -2 -3 50.39 1.70 3 -2 -3 45.50 2.00 -3 2 3 46.50 1.40 -3 2 3 47.00 2.10 4 -2 -3 21.60 1.30 4 -2 -3 22.50 1.60 -4 2 3 24.00 1.80 5 -2 -3 7.70 1.40 -5 2 3 7.00 1.40 6 -2 -3 3.80 1.20 -6 -1 -3 0.60 1.10 -5 -1 -3 0.70 0.80 5 1 3 0.90 0.70 5 1 3 0.40 0.80 -4 -1 -3 3.90 0.90 4 1 3 3.00 0.80 4 1 3 3.20 0.80 -3 -1 -3 136.99 3.80 3 1 3 136.39 3.60 3 1 3 125.99 3.80 -2 -1 -3 24.50 1.10 2 1 3 24.70 0.90 2 1 3 27.10 1.20 2 1 3 23.90 1.10 1 1 3 51.09 1.50 1 1 3 49.40 1.40 1 1 3 54.59 1.40 1 1 3 56.59 1.50 0 -1 -3 1986.40 38.50 0 -1 -3 1949.70 38.50 0 1 3 1953.10 37.80 0 1 3 2015.70 38.30 1 -1 -3 556.84 11.40 1 -1 -3 592.24 11.40 -1 1 3 583.34 11.30 -1 1 3 573.54 11.50 2 -1 -3 11.30 0.80 2 -1 -3 11.30 0.70 -2 1 3 10.80 0.60 -2 1 3 10.60 0.90 3 -1 -3 93.59 2.70 3 -1 -3 93.99 2.90 -3 1 3 85.69 3.00 4 -1 -3 24.10 1.40 4 -1 -3 25.60 1.60 -4 1 3 25.50 1.80 5 -1 -3 0.70 0.80 5 -1 -3 0.80 0.70 -5 1 3 0.80 0.90 6 -1 -3 1.60 1.10 -6 0 -3 -0.10 1.00 -5 0 -3 13.20 1.70 5 0 3 11.10 1.50 -4 0 -3 27.60 1.80 4 0 3 30.40 1.60 4 0 3 30.40 1.90 -3 0 -3 113.79 3.50 -3 0 -3 110.79 2.70 3 0 3 110.59 3.40 3 0 3 110.49 3.00 -2 0 -3 -0.10 0.30 2 0 3 0.50 0.40 2 0 3 0.20 0.30 1 0 3 105.89 2.60 1 0 3 106.89 2.60 1 0 3 107.49 2.50 1 0 3 111.29 2.50 0 0 -3 109.49 2.20 0 0 -3 108.99 2.40 0 0 3 109.59 2.40 1 0 -3 4953.50 93.99 1 0 -3 4683.63 94.39 -1 0 3 4912.41 94.79 -1 0 3 4869.01 93.59 2 0 -3 58.09 1.80 2 0 -3 55.19 1.80 -2 0 3 56.49 1.90 -2 0 3 57.09 1.40 3 0 -3 38.60 1.70 3 0 -3 38.40 1.60 -3 0 3 41.20 1.90 4 0 -3 4.50 0.80 4 0 -3 5.30 1.00 -4 0 3 4.90 1.00 5 0 -3 1.00 0.90 5 0 -3 2.80 0.80 -5 0 3 0.60 0.80 6 0 -3 1.20 1.00 -6 0 3 1.70 1.10 -6 1 -3 5.70 1.50 -5 1 -3 1.20 1.00 5 -1 3 0.80 0.80 -4 1 -3 4.00 1.00 4 -1 3 3.60 0.90 4 -1 3 4.60 0.70 -3 1 -3 10.90 1.20 -3 1 -3 9.90 0.70 3 -1 3 10.90 0.80 3 -1 3 8.70 1.00 -2 1 -3 393.06 8.00 2 -1 3 392.86 7.90 2 -1 3 381.16 8.40 -1 1 -3 388.06 8.00 1 -1 3 399.46 8.00 1 -1 3 389.46 8.10 1 -1 3 393.66 7.70 0 1 -3 1658.83 31.60 0 -1 3 1700.73 31.50 0 -1 3 1569.84 31.30 0 -1 3 1597.94 31.60 1 1 -3 317.97 6.60 1 1 -3 323.67 6.40 -1 -1 3 319.87 6.40 -1 -1 3 313.17 6.70 2 1 -3 68.09 2.00 2 1 -3 63.69 2.00 2 1 -3 67.49 1.50 -2 -1 3 65.79 2.10 3 1 -3 22.50 1.30 3 1 -3 20.40 1.20 -3 -1 3 24.90 1.40 4 1 -3 5.50 0.90 4 1 -3 3.70 0.80 -4 -1 3 5.10 1.00 5 1 -3 0.50 0.70 5 1 -3 0.20 0.70 -5 -1 3 -0.20 0.70 6 1 -3 -0.30 0.80 6 1 -3 0.40 0.80 -6 -1 3 -0.50 0.90 -5 2 -3 9.80 1.60 5 -2 3 4.90 1.20 -4 2 -3 0.30 0.80 4 -2 3 0.70 0.70 -3 2 -3 100.99 2.70 -3 2 -3 98.99 3.40 3 -2 3 107.99 3.30 3 -2 3 104.59 2.70 -2 2 -3 53.99 1.70 2 -2 3 52.79 1.40 2 -2 3 51.09 1.80 2 -2 3 52.39 1.90 -1 2 -3 121.69 2.90 -1 2 -3 123.79 2.50 1 -2 3 125.99 3.10 1 -2 3 116.49 2.90 0 2 -3 1333.77 25.30 0 2 -3 1349.77 25.50 0 -2 3 1302.87 25.30 0 -2 3 1294.57 25.50 1 2 -3 168.18 3.80 1 2 -3 166.98 3.60 -1 -2 3 170.58 3.80 -1 -2 3 163.98 3.70 2 2 -3 84.29 2.50 2 2 -3 86.99 2.40 2 2 -3 85.39 1.90 -2 -2 3 85.39 2.60 3 2 -3 127.69 3.60 3 2 -3 124.59 3.60 -3 -2 3 125.69 3.70 4 2 -3 20.70 1.60 4 2 -3 21.50 1.50 -4 -2 3 20.10 1.80 5 2 -3 42.10 2.50 5 2 -3 47.00 2.40 -5 -2 3 46.60 2.70 6 2 -3 -0.70 0.70 6 2 -3 -1.30 0.80 -6 -2 3 0.30 1.10 -5 3 -3 44.90 2.80 5 -3 3 40.00 2.50 -4 3 -3 63.29 2.90 4 -3 3 66.59 2.90 -3 3 -3 0.30 0.40 -3 3 -3 0.20 0.60 3 -3 3 0.40 0.50 -2 3 -3 159.38 3.80 2 -3 3 157.48 3.20 2 -3 3 153.78 4.10 2 -3 3 153.18 4.00 -1 3 -3 210.08 4.70 1 -3 3 204.18 4.80 1 -3 3 207.98 4.70 0 3 -3 9.00 0.50 0 3 -3 9.20 0.60 0 -3 3 9.70 0.60 0 -3 3 12.90 0.70 1 3 -3 230.78 5.00 1 3 -3 234.48 5.10 -1 -3 3 232.78 5.20 -1 -3 3 232.78 5.00 2 3 -3 0.30 0.20 2 3 -3 0.60 0.40 -2 -3 3 0.80 0.40 -2 -3 3 0.10 0.40 3 3 -3 26.90 1.50 -3 -3 3 25.70 1.50 4 3 -3 55.99 2.40 4 3 -3 54.19 2.50 -4 -3 3 52.59 2.50 5 3 -3 8.60 1.30 -5 -3 3 9.00 1.50 6 3 -3 1.90 1.00 -6 -3 3 0.80 1.10 -6 -3 3 -0.90 0.90 -5 4 -3 9.90 1.70 5 -4 3 8.80 1.50 -4 4 -3 195.48 6.00 4 -4 3 205.88 5.90 -3 4 -3 8.90 1.30 -3 4 -3 10.30 1.00 3 -4 3 10.60 1.20 -2 4 -3 56.19 1.90 2 -4 3 52.59 2.00 2 -4 3 55.29 2.10 -1 4 -3 129.29 3.40 1 -4 3 135.09 3.50 1 -4 3 127.59 3.30 0 4 -3 12.90 0.80 0 4 -3 14.10 0.60 0 -4 3 14.10 0.80 0 -4 3 12.60 0.70 1 4 -3 31.10 1.20 1 4 -3 33.80 1.30 -1 -4 3 30.70 1.20 -1 -4 3 34.20 1.30 2 4 -3 106.49 3.10 2 4 -3 108.19 2.60 -2 -4 3 109.49 3.00 -2 -4 3 107.39 3.10 3 4 -3 1.80 0.60 -3 -4 3 2.20 0.60 -3 -4 3 3.40 0.80 4 4 -3 27.30 1.80 -4 -4 3 27.00 1.90 -4 -4 3 31.80 1.90 5 4 -3 1.00 0.90 -5 -4 3 0.20 0.80 -5 -4 3 0.40 0.80 -5 5 -3 0.70 1.00 5 -5 3 1.30 1.00 -4 5 -3 76.29 3.50 4 -5 3 70.79 3.10 -3 5 -3 292.47 7.50 -3 5 -3 283.17 6.80 3 -5 3 279.77 7.10 -2 5 -3 20.10 1.20 2 -5 3 23.40 1.30 2 -5 3 21.60 1.40 -1 5 -3 239.98 5.60 1 -5 3 233.98 5.60 1 -5 3 235.58 5.50 0 5 -3 1598.84 31.30 0 5 -3 1609.74 30.80 0 -5 3 1586.04 31.10 0 -5 3 1594.64 31.10 1 5 -3 0.30 0.40 1 5 -3 0.00 0.30 -1 -5 3 -0.10 0.30 -1 -5 3 0.40 0.30 2 5 -3 23.10 1.30 2 5 -3 22.60 1.00 -2 -5 3 21.00 1.20 -2 -5 3 20.50 1.20 3 5 -3 0.00 0.50 -3 -5 3 0.20 0.50 -3 -5 3 0.70 0.60 4 5 -3 0.20 0.60 -4 -5 3 0.10 0.60 -4 -5 3 1.30 0.70 5 5 -3 0.20 0.70 -5 -5 3 1.90 0.90 -5 -5 3 1.10 0.90 -5 6 -3 1.10 1.00 5 -6 3 0.40 0.90 -4 6 -3 1.50 1.10 4 -6 3 1.70 0.90 -3 6 -3 20.30 1.50 -3 6 -3 20.10 1.90 3 -6 3 17.80 1.70 -2 6 -3 4.30 0.80 2 -6 3 2.90 0.70 2 -6 3 4.40 0.80 -1 6 -3 72.99 2.50 1 -6 3 74.99 2.50 1 -6 3 80.59 2.60 0 6 -3 158.58 3.60 0 -6 3 156.78 4.00 0 -6 3 157.68 4.00 1 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4 317.67 7.60 0 8 4 313.57 7.10 1 -8 -4 82.19 3.00 -1 8 4 80.39 3.00 2 -8 -4 1.60 0.70 -2 8 4 2.00 0.70 3 -8 -4 81.59 3.30 -3 8 4 85.39 3.20 -3 8 4 79.69 3.20 4 -8 -4 1.10 0.90 -4 8 4 2.30 1.00 -4 -7 -4 3.80 1.20 4 7 4 3.80 1.10 -3 -7 -4 2.30 0.90 3 7 4 1.70 0.80 -2 -7 -4 158.58 4.60 2 7 4 153.48 4.20 2 7 4 159.18 4.50 -1 -7 -4 0.10 0.50 1 7 4 1.00 0.50 1 7 4 0.60 0.50 0 -7 -4 144.39 4.00 0 7 4 142.99 4.00 0 7 4 132.99 3.60 1 -7 -4 197.68 5.20 1 -7 -4 197.68 4.60 -1 7 4 192.98 5.10 2 -7 -4 119.59 3.80 -2 7 4 115.59 3.50 -2 7 4 117.39 3.70 3 -7 -4 29.60 1.90 -3 7 4 29.30 1.70 -3 7 4 25.10 1.80 4 -7 -4 38.60 2.40 -4 7 4 35.90 2.40 5 -7 -4 -0.20 0.90 -5 7 4 1.40 1.10 -5 -6 -4 4.60 1.30 5 6 4 6.90 1.40 -4 -6 -4 -0.30 0.70 4 6 4 1.10 0.70 -3 -6 -4 11.90 1.40 3 6 4 14.60 1.50 -2 -6 -4 30.50 1.70 2 6 4 30.70 1.60 2 6 4 34.10 1.50 -1 -6 -4 79.99 2.60 1 6 4 78.69 2.50 1 6 4 78.39 2.50 0 -6 -4 353.96 8.00 0 6 4 355.36 7.70 0 6 4 358.36 8.00 1 -6 -4 64.09 2.30 1 -6 -4 65.09 2.00 -1 6 4 69.99 2.10 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0.80 3 9 -9 5.10 1.10 -3 -9 9 5.10 1.10 -3 10 -9 0.90 1.00 3 -10 9 1.00 1.00 -2 10 -9 30.60 2.30 2 -10 9 34.70 2.40 -1 10 -9 12.30 1.60 1 -10 9 12.40 1.70 0 10 -9 8.60 1.40 0 -10 9 9.50 1.40 1 10 -9 0.10 0.80 -1 -10 9 -0.10 0.70 -2 -10 9 -0.30 0.80 3 10 -9 1.90 1.10 -2 11 -9 13.20 2.20 2 -11 9 16.90 2.10 -1 11 -9 22.50 2.20 1 -11 9 27.50 2.20 0 11 -9 0.90 1.00 0 -11 9 1.20 0.90 1 11 -9 10.30 1.50 0 12 -9 14.90 1.90 1 12 -9 2.00 1.00 2 11 10 0.10 0.90 2 11 10 -0.90 0.70 -1 -11 -10 -0.30 0.70 -1 -11 -10 -0.30 0.80 1 11 10 -0.40 0.70 0 -11 -10 107.59 4.10 0 11 10 105.09 4.30 1 -11 -10 17.60 1.90 -1 11 10 16.50 2.00 2 -11 -10 1.50 1.00 -2 -10 -10 -0.20 0.80 2 10 10 -0.30 0.70 2 10 10 -0.50 0.70 -1 -10 -10 0.10 0.60 -1 -10 -10 0.00 0.70 1 10 10 -0.30 0.80 0 -10 -10 31.10 2.10 0 -10 -10 35.80 2.00 0 10 10 31.60 2.20 1 -10 -10 54.19 2.70 -1 10 10 55.89 2.90 2 -10 -10 -0.30 0.80 -2 10 10 1.10 0.90 3 -10 -10 1.10 0.80 -3 10 10 0.20 0.90 -3 -9 -10 8.70 1.50 3 9 10 8.20 1.50 -2 -9 -10 6.50 1.20 2 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14.50 1.80 -3 -6 -10 0.60 0.80 3 6 10 0.00 0.70 -2 -6 -10 59.99 2.60 2 6 10 65.39 2.70 2 6 10 57.39 2.60 -1 -6 -10 179.58 4.90 1 6 10 174.18 5.00 0 -6 -10 30.70 1.70 0 -6 -10 35.50 1.70 0 6 10 34.20 1.90 1 -6 -10 14.10 1.30 1 -6 -10 15.40 1.30 -1 6 10 13.40 1.40 2 -6 -10 460.15 10.30 2 -6 -10 450.65 10.30 -2 6 10 456.45 10.50 3 -6 -10 15.60 2.30 3 -6 -10 12.30 1.30 -3 6 10 14.50 1.50 -4 6 10 1.20 1.60 -4 -5 -10 -0.80 0.70 4 5 10 -0.50 0.70 -3 -5 -10 50.29 2.50 3 5 10 51.09 2.50 -2 -5 -10 -0.20 0.50 2 5 10 0.40 0.60 2 5 10 -0.10 0.50 -1 -5 -10 71.39 2.50 1 5 10 62.69 2.50 0 -5 -10 5.50 0.90 0 -5 -10 7.20 0.90 0 5 10 6.60 1.00 1 -5 -10 55.39 2.10 1 -5 -10 57.29 2.20 -1 5 10 56.49 2.40 2 -5 -10 14.10 1.30 2 -5 -10 12.60 1.20 -2 5 10 14.90 1.40 3 -5 -10 88.39 3.10 -3 5 10 96.99 3.50 -3 5 10 94.49 3.30 -4 5 10 1.90 1.10 -5 5 10 0.50 1.10 -5 -4 -10 0.90 1.30 5 4 10 -0.80 0.80 -4 -4 -10 12.30 1.60 4 4 10 16.10 1.70 -3 -4 -10 0.40 0.70 3 4 10 0.00 0.60 3 4 10 0.30 0.70 -2 -4 -10 27.30 1.60 2 4 10 27.50 1.60 2 4 10 28.90 1.70 -1 -4 -10 1.40 0.60 -1 -4 -10 0.60 0.40 1 4 10 1.10 0.60 0 -4 -10 45.10 1.90 0 -4 -10 45.70 1.70 0 4 10 45.80 2.00 1 -4 -10 12.40 0.90 1 -4 -10 9.20 1.00 -1 4 10 11.30 1.00 -1 4 10 9.80 1.10 2 -4 -10 2.10 0.60 2 -4 -10 1.90 0.50 -2 4 10 1.70 0.60 -2 4 10 1.00 0.60 3 -4 -10 1.50 0.70 -3 4 10 2.60 0.90 -3 4 10 1.00 0.70 4 -4 -10 36.30 2.00 -4 4 10 38.00 2.40 -5 4 10 0.40 0.90 -5 -3 -10 1.00 1.10 5 3 10 3.50 1.10 -4 -3 -10 2.30 1.00 4 3 10 4.10 1.00 -3 -3 -10 105.99 3.60 3 3 10 99.49 3.40 3 3 10 100.69 3.30 -2 -3 -10 44.50 1.90 2 3 10 41.60 1.90 2 3 10 45.20 2.00 -1 -3 -10 123.59 3.30 -1 -3 -10 128.59 3.70 1 3 10 123.49 3.70 0 -3 -10 6.00 0.80 0 -3 -10 7.70 0.70 0 3 10 5.50 0.80 0 3 10 7.90 0.70 1 -3 -10 8.40 1.00 1 -3 -10 9.30 0.70 -1 3 10 8.90 1.00 -1 3 10 10.70 1.00 2 -3 -10 1.80 0.60 -2 3 10 1.50 0.70 -2 3 10 2.90 0.70 3 -3 -10 29.20 1.70 -3 3 10 25.80 1.80 4 -3 -10 19.70 1.80 -4 3 10 18.70 2.00 -5 3 10 2.10 1.10 -5 -2 -10 2.30 1.10 -4 -2 -10 29.10 2.10 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36.30 1.70 3 -1 -10 -0.20 0.50 -3 1 10 0.00 0.70 4 -1 -10 5.50 1.10 -4 1 10 8.80 1.40 5 -1 -10 3.50 1.00 -5 1 10 3.90 1.20 5 0 10 0.20 0.90 -4 0 -10 0.00 0.70 4 0 10 0.30 0.70 3 0 10 -0.10 0.50 3 0 10 0.00 0.50 3 0 10 0.00 0.50 3 0 10 0.00 0.40 -2 0 -10 4.10 0.70 2 0 10 4.40 0.80 2 0 10 4.30 0.70 2 0 10 4.80 0.80 -1 0 -10 5.90 0.70 -1 0 -10 6.90 0.70 1 0 10 4.60 0.80 1 0 10 5.80 0.80 0 0 -10 124.49 3.40 0 0 10 132.69 3.70 0 0 10 128.09 3.50 1 0 -10 323.77 7.40 -1 0 10 332.27 7.50 -1 0 10 325.77 7.40 2 0 -10 22.00 1.30 -2 0 10 26.20 1.50 -2 0 10 21.50 1.30 3 0 -10 12.30 1.30 -3 0 10 10.40 1.30 4 0 -10 2.30 0.80 -4 0 10 4.30 1.10 5 0 -10 0.30 0.80 -5 0 10 0.20 0.90 -5 1 -10 -0.30 0.90 5 -1 10 1.00 0.90 -4 1 -10 1.50 1.00 4 -1 10 2.60 0.90 -3 1 -10 12.50 1.30 3 -1 10 14.90 1.40 3 -1 10 14.00 1.50 -2 1 -10 79.59 2.50 2 -1 10 82.59 2.90 2 -1 10 79.59 2.80 2 -1 10 82.09 2.60 -1 1 -10 44.60 1.70 1 -1 10 51.69 2.00 1 -1 10 41.30 1.80 0 1 -10 113.59 3.20 0 -1 10 116.99 3.40 0 -1 10 119.89 3.40 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0.80 -2 5 17 3.30 1.20 -2 -4 -17 62.09 3.00 2 4 17 65.19 3.30 -1 -4 -17 6.00 1.20 1 4 17 7.90 1.40 0 -4 -17 2.60 0.90 0 4 17 3.10 1.10 1 -4 -17 0.50 0.70 -1 4 17 0.10 0.80 2 -4 -17 8.70 1.40 -2 4 17 10.00 1.50 3 -4 -17 0.80 0.90 -3 -3 -17 4.10 1.20 3 3 17 4.20 1.20 -2 -3 -17 5.70 1.10 2 3 17 5.70 1.30 -1 -3 -17 7.30 1.30 1 3 17 9.20 1.50 0 -3 -17 28.60 1.90 0 3 17 31.50 2.20 1 -3 -17 2.90 1.00 -1 3 17 1.60 1.00 2 -3 -17 1.00 0.80 -2 3 17 -0.20 0.80 3 -3 -17 0.00 0.60 -3 -2 -17 5.30 1.10 3 2 17 3.50 1.20 -2 -2 -17 8.80 1.30 2 2 17 6.00 1.30 -1 -2 -17 27.30 1.90 1 2 17 24.90 2.20 0 -2 -17 0.30 0.70 0 2 17 -0.50 0.70 1 -2 -17 0.30 0.70 -1 2 17 -0.10 0.70 2 -2 -17 -0.80 0.60 -2 2 17 -1.10 0.80 3 -2 -17 1.00 0.80 -3 2 17 -0.20 0.60 3 1 17 0.40 0.80 -2 -1 -17 19.20 1.80 2 1 17 22.60 2.10 -1 -1 -17 1.30 0.70 1 1 17 0.80 0.80 0 -1 -17 139.89 4.60 0 1 17 137.99 4.80 1 -1 -17 0.70 0.70 -1 1 17 4.20 1.20 -1 1 17 3.40 0.90 2 -1 -17 4.10 1.00 -2 1 17 6.00 1.10 -2 1 17 5.40 1.20 3 -1 -17 0.70 0.80 -3 1 17 1.20 0.90 -2 0 -17 0.20 0.60 2 0 17 -0.30 0.70 -1 0 -17 4.10 0.90 1 0 17 5.60 1.30 0 0 -17 97.29 3.60 0 0 17 97.39 3.80 0 0 17 97.39 3.60 1 0 -17 40.60 2.30 -1 0 17 42.60 2.40 -1 0 17 46.80 2.40 2 0 -17 -1.00 0.60 -2 0 17 0.50 0.80 -2 0 17 0.40 0.90 3 0 -17 2.60 1.00 -3 0 17 5.30 1.20 -3 1 -17 0.10 0.90 2 -1 17 4.80 1.20 2 -1 17 3.50 1.10 -1 1 -17 26.40 1.80 1 -1 17 27.60 2.00 1 -1 17 27.80 2.40 0 1 -17 117.99 4.00 0 -1 17 117.69 4.20 0 -1 17 132.79 4.50 1 1 -17 15.00 1.70 -1 -1 17 14.80 1.70 -1 -1 17 9.20 1.40 2 1 -17 8.30 1.30 -2 -1 17 8.50 1.30 -2 -1 17 8.80 1.40 3 1 -17 5.50 1.20 -3 -1 17 4.20 1.20 -3 2 -17 1.50 1.10 3 -2 17 2.10 1.00 -2 2 -17 3.30 1.10 2 -2 17 3.10 1.00 -1 2 -17 0.30 0.60 1 -2 17 0.50 0.80 0 2 -17 43.10 2.30 0 -2 17 43.10 2.40 0 -2 17 42.00 2.50 1 2 -17 12.60 1.50 -1 -2 17 13.10 1.50 -1 -2 17 14.90 1.70 2 2 -17 8.70 1.40 -2 -2 17 9.80 1.40 -2 -2 17 9.70 1.60 3 2 -17 0.00 0.90 -3 -2 17 0.80 0.90 -3 3 -17 0.80 1.00 3 -3 17 1.20 0.90 -2 3 -17 0.60 0.90 2 -3 17 1.00 0.90 -1 3 -17 7.30 1.30 1 -3 17 6.00 1.20 0 3 -17 -0.60 0.70 0 3 -17 0.40 0.70 0 -3 17 1.00 0.80 1 3 -17 -0.40 0.60 1 3 -17 0.70 0.90 -1 -3 17 0.70 0.80 2 3 -17 1.80 0.90 -2 -3 17 2.90 1.10 3 3 -17 -0.30 0.80 -3 -3 17 0.80 1.00 -2 4 -17 4.30 1.30 2 -4 17 5.60 1.30 -1 4 -17 25.80 2.30 1 -4 17 25.60 2.40 0 4 -17 9.90 1.50 0 -4 17 6.40 1.30 1 4 -17 -0.10 0.70 1 4 -17 -0.80 0.70 -1 -4 17 -0.50 0.70 2 4 -17 3.40 1.00 -2 -4 17 6.10 1.30 3 4 -17 0.40 0.90 -2 5 -17 13.70 1.90 2 -5 17 12.30 1.80 -1 5 -17 1.30 1.00 1 -5 17 0.00 0.80 0 5 -17 21.50 2.10 0 -5 17 17.40 2.00 1 5 -17 0.40 0.80 1 5 -17 1.40 0.80 -1 -5 17 1.20 0.80 2 5 -17 0.70 0.90 -2 -5 17 0.10 0.90 -1 6 -17 16.10 2.00 1 -6 17 13.10 1.90 0 6 -17 0.80 1.00 0 -6 17 1.70 0.90 1 6 -17 1.40 1.00 -1 -6 17 1.80 1.10 2 6 -17 2.00 1.00 0 7 -17 5.30 1.30 0 -7 17 4.60 1.30 1 7 -17 0.90 1.00 0 -6 -18 5.50 1.30 0 6 18 4.70 1.50 -1 6 18 7.00 1.60 -1 -5 -18 1.00 0.90 1 5 18 1.40 1.10 0 -5 -18 10.00 1.50 0 5 18 12.50 1.80 1 -5 -18 4.20 1.10 -1 5 18 7.50 1.50 -2 5 18 10.70 1.70 -2 -4 -18 38.20 2.50 2 4 18 36.80 2.70 -1 -4 -18 -0.20 0.70 1 4 18 0.90 0.90 0 -4 -18 -0.50 0.60 0 4 18 -0.10 0.80 1 -4 -18 10.20 1.50 -1 4 18 10.30 1.60 2 -4 -18 11.10 1.60 -2 4 18 12.60 1.70 -2 -3 -18 19.70 2.00 2 3 18 19.10 2.20 -1 -3 -18 0.70 0.80 1 3 18 0.80 1.00 0 -3 -18 2.10 0.90 0 3 18 2.90 1.10 1 -3 -18 10.30 1.50 -1 3 18 13.90 1.80 2 -3 -18 5.50 1.30 -2 3 18 4.40 1.10 -2 -2 -18 -0.30 0.70 2 2 18 0.30 0.90 -1 -2 -18 20.40 2.00 1 2 18 24.40 2.30 0 -2 -18 0.70 0.70 0 2 18 1.30 1.00 1 -2 -18 -0.10 0.70 -1 2 18 1.50 0.90 2 -2 -18 3.40 1.00 -2 2 18 4.30 1.20 -2 -1 -18 23.80 2.10 2 1 18 25.50 2.40 -1 -1 -18 6.60 1.10 1 1 18 9.20 1.50 0 -1 -18 58.19 2.80 0 1 18 58.09 3.10 1 -1 -18 16.30 1.70 -1 1 18 12.50 1.70 2 -1 -18 4.50 1.10 -2 1 18 4.00 1.20 -2 1 18 4.10 1.10 -3 1 18 2.20 1.00 -2 0 -18 3.80 1.00 2 0 18 2.40 1.10 -1 0 -18 0.90 0.70 1 0 18 1.10 0.90 0 0 -18 10.60 1.50 0 0 18 7.80 1.40 1 0 -18 2.30 0.90 -1 0 18 3.90 1.00 -1 0 18 4.40 1.10 2 0 -18 12.00 1.60 -2 0 18 9.70 1.40 -2 0 18 10.30 1.50 -3 0 18 4.70 1.20 2 -1 18 1.20 0.90 -1 1 -18 23.00 1.70 1 -1 18 20.90 2.00 1 -1 18 20.20 2.10 0 1 -18 0.70 0.70 0 -1 18 0.80 0.80 0 -1 18 0.00 0.80 1 1 -18 16.60 1.70 -1 -1 18 16.30 1.80 -1 -1 18 17.40 1.90 2 1 -18 12.00 1.60 -2 -1 18 11.10 1.60 -2 -1 18 10.10 1.50 -3 -1 18 15.30 2.00 -2 2 -18 13.20 1.90 2 -2 18 8.20 1.40 1 -2 18 3.10 1.00 0 2 -18 7.30 1.20 0 -2 18 5.90 1.30 0 -2 18 6.10 1.20 1 2 -18 13.70 1.60 -1 -2 18 11.20 1.50 -1 -2 18 10.60 1.50 2 2 -18 3.70 1.10 -2 -2 18 5.30 1.20 -2 -2 18 6.00 1.30 -2 3 -18 2.70 1.20 2 -3 18 2.50 1.10 -1 3 -18 0.30 0.80 1 -3 18 1.10 0.90 0 3 -18 5.10 1.20 0 3 -18 8.50 1.30 0 -3 18 9.40 1.50 1 3 -18 -0.20 0.70 1 3 -18 1.20 0.90 -1 -3 18 0.00 0.70 2 3 -18 2.50 1.10 -2 -3 18 1.90 1.10 -2 4 -18 13.40 2.10 2 -4 18 12.30 1.80 -1 4 -18 16.20 2.00 1 -4 18 13.10 1.80 0 4 -18 0.50 1.00 0 -4 18 0.10 0.80 1 4 -18 1.60 1.00 1 4 -18 1.40 0.80 -1 -4 18 4.10 1.20 2 4 -18 0.00 0.90 -2 -4 18 1.10 1.00 -1 5 -18 5.60 1.50 1 -5 18 7.40 1.50 0 5 -18 12.40 1.80 0 -5 18 13.80 1.80 1 5 -18 1.10 0.90 -1 -5 18 0.60 0.90 2 5 -18 0.10 0.80 0 6 -18 3.10 1.30 0 -6 18 3.60 1.30 1 6 -18 3.70 1.20 -1 -4 -19 7.20 1.60 0 -4 -19 0.00 0.70 0 4 19 0.60 1.00 1 -4 -19 -0.70 0.80 -1 4 19 -0.60 1.00 -1 -3 -19 55.49 2.90 1 3 19 62.19 3.30 0 -3 -19 12.40 1.70 0 3 19 7.80 1.60 1 -3 -19 0.80 0.80 -1 3 19 0.50 0.90 -2 3 19 -1.80 0.90 -2 -2 -19 3.10 1.10 2 2 19 4.00 1.40 -1 -2 -19 5.80 1.20 1 2 19 4.00 1.30 0 -2 -19 25.90 2.20 0 2 19 24.20 2.40 1 -2 -19 1.70 1.00 -1 2 19 1.50 0.90 -2 2 19 0.00 0.90 -2 -1 -19 7.70 1.40 2 1 19 9.80 1.60 -1 -1 -19 37.00 2.30 1 1 19 35.20 2.50 0 -1 -19 2.70 1.00 0 1 19 4.30 1.20 1 -1 -19 10.00 1.50 -1 1 19 11.20 1.70 2 -1 -19 -0.90 0.60 -2 1 19 0.10 0.80 2 0 19 5.50 1.30 -1 0 -19 3.10 1.00 1 0 19 2.70 1.20 0 0 -19 4.00 1.10 0 0 19 4.10 1.20 1 0 -19 53.19 2.80 -1 0 19 53.79 2.90 -1 0 19 58.49 2.90 2 0 -19 0.00 0.80 -2 0 19 -0.40 0.90 -2 0 19 -0.30 0.60 -1 1 -19 7.40 1.30 1 -1 19 7.90 1.50 0 1 -19 9.50 1.40 0 -1 19 13.30 1.70 0 -1 19 8.30 1.50 1 1 -19 0.00 0.70 -1 -1 19 0.60 1.00 -1 -1 19 0.60 0.90 2 1 -19 15.00 1.80 -2 -1 19 13.90 1.70 -2 -1 19 13.00 1.80 -1 2 -19 4.00 1.20 1 -2 19 5.00 1.20 0 2 -19 3.60 1.00 0 -2 19 4.50 1.30 0 -2 19 3.70 1.10 1 2 -19 47.10 2.60 -1 -2 19 44.70 2.60 -1 -2 19 45.30 2.70 2 2 -19 0.80 1.00 -2 -2 19 2.70 1.10 2 -3 19 7.40 1.50 -1 3 -19 5.00 1.30 1 -3 19 4.40 1.30 0 3 -19 6.80 1.50 0 -3 19 5.30 1.30 1 3 -19 -0.40 0.80 1 3 -19 2.10 0.90 -1 -3 19 0.30 0.90 2 3 -19 4.70 1.20 -2 -3 19 4.50 1.40 1 -4 19 25.30 2.50 0 4 -19 0.90 1.00 0 -4 19 0.70 0.90 1 4 -19 4.70 1.20 1 4 -19 5.70 1.30 -1 -4 19 5.50 1.40 1 5 -19 3.70 1.30 -1 -2 -20 -0.10 0.70 0 -2 -20 13.10 1.70 0 2 20 11.30 2.00 -1 2 20 -0.80 0.90 -1 -1 -20 0.90 0.90 0 -1 -20 19.40 2.00 0 1 20 22.30 2.30 1 -1 -20 8.80 1.50 -1 1 20 10.30 1.60 -1 0 -20 3.30 1.00 0 0 -20 0.10 0.80 0 0 20 0.40 1.10 1 0 -20 21.40 2.10 -1 0 20 27.20 2.50 0 1 -20 16.90 1.90 0 -1 20 15.40 2.10 1 1 -20 11.60 1.70 -1 -1 20 11.50 1.80 -1 -1 20 10.90 1.60 1 -2 20 1.10 1.00 0 2 -20 6.00 1.20 0 -2 20 5.70 1.20 1 2 -20 8.00 1.40 -1 -2 20 7.70 1.50 1 -3 20 3.50 1.20 0 -3 20 3.60 1.20 1 3 -20 1.40 0.90 1 3 -20 0.00 1.00 -1 -3 20 0.30 1.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 95544 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.23970(14) 0.69874(5) 0.66306(3) 0.0641(2) Uani 1 1 d . . . . . F2 F 0.2528(3) 0.66908(15) 0.50159(8) 0.0843(4) Uani 1 1 d . . . . . F3 F -0.1264(3) 0.61629(14) 0.55186(10) 0.0843(4) Uani 1 1 d . . . . . F1 F -0.0186(4) 0.81305(13) 0.54658(9) 0.0950(5) Uani 1 1 d . . . . . O1 O 0.2536(3) 0.28321(13) 0.62873(9) 0.0648(4) Uani 1 1 d . . . . . N1 N 0.7166(3) 0.32650(13) 0.80332(9) 0.0435(3) Uani 1 1 d . . . . . N2 N 0.5818(3) 0.14785(13) 0.67999(9) 0.0461(4) Uani 1 1 d . . . . . C4 C 0.4489(4) 0.56440(15) 0.81922(10) 0.0409(4) Uani 1 1 d . . . . . C13 C 0.8343(4) 0.20626(15) 0.80461(11) 0.0414(4) Uani 1 1 d . . . . . C10 C 0.5408(4) 0.35539(15) 0.74367(10) 0.0404(4) Uani 1 1 d . . . . . C12 C 0.7752(4) 0.11623(15) 0.74219(10) 0.0426(4) Uani 1 1 d . . . . . C3 C 0.4358(4) 0.48782(16) 0.74068(11) 0.0435(4) Uani 1 1 d . . . . . C11 C 0.4429(4) 0.26237(17) 0.67893(11) 0.0461(4) Uani 1 1 d . . . . . C14 C 1.0245(4) 0.17615(18) 0.86866(12) 0.0528(5) Uani 1 1 d . . . . . H14 H 1.063835 0.235737 0.910358 0.063 Uiso 1 1 calc R U . . . C2 C 0.3409(4) 0.53930(17) 0.66921(11) 0.0506(4) Uani 1 1 d . . . . . H2 H 0.328445 0.488832 0.621472 0.061 Uiso 1 1 calc R U . . . C17 C 0.9093(4) -0.00202(17) 0.74556(13) 0.0547(5) Uani 1 1 d . . . . . H17 H 0.871477 -0.062625 0.704393 0.066 Uiso 1 1 calc R U . . . C7 C 0.4524(4) 0.71213(19) 0.96315(13) 0.0567(5) Uani 1 1 d . . . . . H7 H 0.453548 0.761150 1.011588 0.068 Uiso 1 1 calc R U . . . C1 C 0.0810(5) 0.69714(18) 0.56105(12) 0.0554(5) Uani 1 1 d . . . . . C15 C 1.1548(5) 0.06015(19) 0.87123(14) 0.0597(5) Uani 1 1 d . . . . . H15 H 1.281751 0.041103 0.914262 0.072 Uiso 1 1 calc R U . . . C16 C 1.0953(4) -0.02878(18) 0.80896(14) 0.0601(5) Uani 1 1 d . . . . . H16 H 1.183538 -0.107594 0.810505 0.072 Uiso 1 1 calc R U . . . C18 C 0.5133(6) 0.0574(2) 0.61252(13) 0.0673(6) Uani 1 1 d . . . . . H18A H 0.678754 0.038478 0.582201 0.101 Uiso 1 1 calc R U . . . H18B H 0.375350 0.094130 0.575376 0.101 Uiso 1 1 calc R U . . . H18C H 0.441056 -0.019551 0.635879 0.101 Uiso 1 1 calc R U . . . C9 C 0.2768(5) 0.5370(2) 0.88311(14) 0.0692(6) Uani 1 1 d . . . . . H9 H 0.155534 0.468053 0.878343 0.083 Uiso 1 1 calc R U . . . C5 C 0.6237(5) 0.6687(2) 0.82858(14) 0.0663(6) Uani 1 1 d . . . . . H5 H 0.743772 0.689955 0.786044 0.080 Uiso 1 1 calc R U . . . C6 C 0.6215(5) 0.7413(2) 0.90044(14) 0.0687(6) Uani 1 1 d . . . . . H6 H 0.739036 0.811547 0.905496 0.082 Uiso 1 1 calc R U . . . C8 C 0.2797(6) 0.6102(2) 0.95499(15) 0.0803(8) Uani 1 1 d . . . . . H8 H 0.162058 0.589352 0.998211 0.096 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.1021(5) 0.0432(3) 0.0462(3) -0.0071(2) -0.0121(3) 0.0212(3) F2 0.0932(10) 0.1105(11) 0.0494(7) 0.0019(7) 0.0076(7) 0.0178(8) F3 0.0787(9) 0.0850(10) 0.0885(10) 0.0008(8) -0.0142(8) -0.0068(8) F1 0.1498(14) 0.0568(8) 0.0765(9) -0.0013(6) -0.0367(9) 0.0368(8) O1 0.0840(10) 0.0522(8) 0.0566(8) -0.0073(6) -0.0290(8) 0.0065(7) N1 0.0502(8) 0.0355(7) 0.0446(8) -0.0063(6) -0.0035(6) 0.0034(6) N2 0.0629(9) 0.0366(7) 0.0384(7) -0.0086(6) -0.0039(7) -0.0005(6) C4 0.0493(9) 0.0341(8) 0.0391(8) -0.0027(6) -0.0035(7) 0.0077(7) C13 0.0459(9) 0.0345(8) 0.0437(9) -0.0054(7) 0.0006(7) 0.0006(7) C10 0.0488(9) 0.0362(8) 0.0362(8) -0.0050(6) 0.0018(7) 0.0016(7) C12 0.0502(10) 0.0358(8) 0.0420(9) -0.0031(7) 0.0033(7) -0.0004(7) C3 0.0525(10) 0.0382(9) 0.0397(9) -0.0037(7) 0.0021(7) 0.0049(7) C11 0.0584(11) 0.0407(9) 0.0392(9) -0.0024(7) -0.0010(8) -0.0003(8) C14 0.0568(11) 0.0453(10) 0.0558(11) -0.0086(8) -0.0102(9) 0.0042(8) C2 0.0728(12) 0.0415(9) 0.0373(9) -0.0043(7) -0.0016(8) 0.0131(8) C17 0.0720(13) 0.0374(9) 0.0546(11) -0.0107(8) 0.0006(9) 0.0060(8) C7 0.0666(12) 0.0533(11) 0.0496(11) -0.0167(8) -0.0089(9) 0.0052(9) C1 0.0696(13) 0.0467(10) 0.0497(11) 0.0006(8) -0.0039(9) 0.0114(9) C15 0.0629(12) 0.0498(11) 0.0655(13) -0.0039(9) -0.0153(10) 0.0102(9) C16 0.0680(13) 0.0414(10) 0.0708(13) -0.0051(9) -0.0013(11) 0.0146(9) C18 0.1000(17) 0.0485(11) 0.0524(11) -0.0177(9) -0.0154(11) 0.0026(11) C9 0.0942(16) 0.0543(12) 0.0599(12) -0.0207(9) 0.0227(12) -0.0282(11) C5 0.0722(14) 0.0732(14) 0.0539(12) -0.0106(10) 0.0091(10) -0.0253(11) C6 0.0784(15) 0.0648(13) 0.0625(13) -0.0165(10) -0.0053(11) -0.0264(11) C8 0.1012(18) 0.0817(16) 0.0592(13) -0.0291(11) 0.0305(13) -0.0281(14) 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 S1 C1 99.01(9) . . ? C10 N1 C13 118.98(14) . . ? C12 N2 C18 120.44(16) . . ? C11 N2 C12 122.39(14) . . ? C11 N2 C18 117.16(16) . . ? C9 C4 C3 120.39(16) . . ? C9 C4 C5 117.60(17) . . ? C5 C4 C3 121.93(17) . . ? N1 C13 C12 122.03(15) . . ? N1 C13 C14 118.66(15) . . ? C14 C13 C12 119.28(15) . . ? N1 C10 C3 117.44(14) . . ? N1 C10 C11 123.11(15) . . ? C3 C10 C11 119.45(15) . . ? N2 C12 C13 118.09(15) . . ? N2 C12 C17 122.76(16) . . ? C13 C12 C17 119.14(17) . . ? C10 C3 C4 118.07(14) . . ? C2 C3 C4 120.66(15) . . ? C2 C3 C10 121.23(15) . . ? O1 C11 N2 121.31(16) . . ? O1 C11 C10 123.85(16) . . ? N2 C11 C10 114.84(15) . . ? C13 C14 H14 119.5 . . ? C15 C14 C13 121.05(18) . . ? C15 C14 H14 119.5 . . ? S1 C2 H2 119.1 . . ? C3 C2 S1 121.80(14) . . ? C3 C2 H2 119.1 . . ? C12 C17 H17 119.8 . . ? C16 C17 C12 120.30(17) . . ? C16 C17 H17 119.8 . . ? C6 C7 H7 120.4 . . ? C6 C7 C8 119.16(18) . . ? C8 C7 H7 120.4 . . ? F2 C1 S1 114.05(15) . . ? F2 C1 F3 105.17(17) . . ? F2 C1 F1 107.95(17) . . ? F3 C1 S1 114.26(14) . . ? F3 C1 F1 107.86(18) . . ? F1 C1 S1 107.27(13) . . ? C14 C15 H15 120.3 . . ? C14 C15 C16 119.36(19) . . ? C16 C15 H15 120.3 . . ? C17 C16 C15 120.87(18) . . ? C17 C16 H16 119.6 . . ? C15 C16 H16 119.6 . . ? N2 C18 H18A 109.5 . . ? N2 C18 H18B 109.5 . . ? N2 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C4 C9 H9 119.5 . . ? C4 C9 C8 120.93(19) . . ? C8 C9 H9 119.5 . . ? C4 C5 H5 119.7 . . ? C6 C5 C4 120.6(2) . . ? C6 C5 H5 119.7 . . ? C7 C6 C5 120.99(19) . . ? C7 C6 H6 119.5 . . ? C5 C6 H6 119.5 . . ? C7 C8 C9 120.7(2) . . ? C7 C8 H8 119.6 . . ? C9 C8 H8 119.6 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C2 1.7468(18) . ? S1 C1 1.785(2) . ? F2 C1 1.307(2) . ? F3 C1 1.312(2) . ? F1 C1 1.327(2) . ? O1 C11 1.217(2) . ? N1 C13 1.384(2) . ? N1 C10 1.295(2) . ? N2 C12 1.384(2) . ? N2 C11 1.375(2) . ? N2 C18 1.468(2) . ? C4 C3 1.492(2) . ? C4 C9 1.361(3) . ? C4 C5 1.384(3) . ? C13 C12 1.398(2) . ? C13 C14 1.392(3) . ? C10 C3 1.480(2) . ? C10 C11 1.490(2) . ? C12 C17 1.400(2) . ? C3 C2 1.337(2) . ? C14 H14 0.9300 . ? C14 C15 1.370(3) . ? C2 H2 0.9300 . ? C17 H17 0.9300 . ? C17 C16 1.364(3) . ? C7 H7 0.9300 . ? C7 C6 1.342(3) . ? C7 C8 1.357(3) . ? C15 H15 0.9300 . ? C15 C16 1.389(3) . ? C16 H16 0.9300 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C9 H9 0.9300 . ? C9 C8 1.383(3) . ? C5 H5 0.9300 . ? C5 C6 1.380(3) . ? C6 H6 0.9300 . ? C8 H8 0.9300 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C13 C12 N2 -3.3(3) . . . . ? N1 C13 C12 C17 177.63(16) . . . . ? N1 C13 C14 C15 -177.63(18) . . . . ? N1 C10 C3 C4 -22.2(2) . . . . ? N1 C10 C3 C2 155.51(18) . . . . ? N1 C10 C11 O1 170.73(18) . . . . ? N1 C10 C11 N2 -8.6(3) . . . . ? N2 C12 C17 C16 -179.08(18) . . . . ? C4 C3 C2 S1 2.3(3) . . . . ? C4 C9 C8 C7 0.7(4) . . . . ? C4 C5 C6 C7 0.6(4) . . . . ? C13 N1 C10 C3 -175.43(15) . . . . ? C13 N1 C10 C11 4.3(3) . . . . ? C13 C12 C17 C16 0.0(3) . . . . ? C13 C14 C15 C16 -0.1(3) . . . . ? C10 N1 C13 C12 1.8(3) . . . . ? C10 N1 C13 C14 179.59(17) . . . . ? C10 C3 C2 S1 -175.35(14) . . . . ? C12 N2 C11 O1 -172.37(17) . . . . ? C12 N2 C11 C10 7.0(2) . . . . ? C12 C13 C14 C15 0.2(3) . . . . ? C12 C17 C16 C15 0.1(3) . . . . ? C3 C4 C9 C8 -177.6(2) . . . . ? C3 C4 C5 C6 176.9(2) . . . . ? C3 C10 C11 O1 -9.5(3) . . . . ? C3 C10 C11 N2 171.09(15) . . . . ? C11 N2 C12 C13 -1.6(2) . . . . ? C11 N2 C12 C17 177.40(17) . . . . ? C11 C10 C3 C4 158.08(16) . . . . ? C11 C10 C3 C2 -24.2(3) . . . . ? C14 C13 C12 N2 178.96(16) . . . . ? C14 C13 C12 C17 -0.1(3) . . . . ? C14 C15 C16 C17 -0.1(3) . . . . ? C2 S1 C1 F2 -62.53(17) . . . . ? C2 S1 C1 F3 58.50(17) . . . . ? C2 S1 C1 F1 177.99(16) . . . . ? C1 S1 C2 C3 -169.97(18) . . . . ? C18 N2 C12 C13 179.52(17) . . . . ? C18 N2 C12 C17 -1.4(3) . . . . ? C18 N2 C11 O1 6.5(3) . . . . ? C18 N2 C11 C10 -174.11(17) . . . . ? C9 C4 C3 C10 -70.7(2) . . . . ? C9 C4 C3 C2 111.6(2) . . . . ? C9 C4 C5 C6 0.0(3) . . . . ? C5 C4 C3 C10 112.6(2) . . . . ? C5 C4 C3 C2 -65.1(3) . . . . ? C5 C4 C9 C8 -0.7(4) . . . . ? C6 C7 C8 C9 -0.1(4) . . . . ? C8 C7 C6 C5 -0.6(4) . . . . ?