#------------------------------------------------------------------------------ #$Date: 2024-07-18 01:12:23 +0300 (Thu, 18 Jul 2024) $ #$Revision: 293448 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572140.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_1572140 loop_ _publ_author_name 'Gong, Jian-Ye' 'Wang, Xiaopeng' 'Zhang, Weijing' 'Wu, Yifan' 'Li, Kai' 'Sha, Renmanduhu' 'Liu, Lingxiu' 'Li, Chunbin' 'Feng, Lina' 'Jiang, Guoyu' 'Wang, Jianguo' 'Tang, Ben Zhong' _publ_section_title ; Sulfur oxidation states manipulate excited state electronic configurations for constructing highly efficient organic type I photosensitizer ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC03039G _journal_year 2024 _chemical_formula_moiety 'C48 H34 N2 S' _chemical_formula_sum 'C48 H34 N2 S' _chemical_formula_weight 670.83 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-12-15 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2024-01-13 deposited with the CCDC. 2024-07-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 105.354(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.2638(10) _cell_length_b 17.9124(12) _cell_length_c 14.1231(10) _cell_measurement_reflns_used 2980 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 28.7170 _cell_measurement_theta_min 2.9470 _cell_volume 3479.6(4) _computing_cell_refinement 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2684 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -11.00 82.00 1.00 5.00 -- 11.90 37.00-150.00 93 2 \w 54.00 97.00 1.00 5.00 -- 11.90-178.00 120.00 43 3 \w -57.00 -2.00 1.00 5.00 -- 11.90 -37.00 30.00 55 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0400175000 _diffrn_orient_matrix_UB_12 0.0234595000 _diffrn_orient_matrix_UB_13 0.0002261000 _diffrn_orient_matrix_UB_21 0.0199522000 _diffrn_orient_matrix_UB_22 0.0284545000 _diffrn_orient_matrix_UB_23 -0.0236580000 _diffrn_orient_matrix_UB_31 -0.0257149000 _diffrn_orient_matrix_UB_32 -0.0144057000 _diffrn_orient_matrix_UB_33 -0.0463956000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0284 _diffrn_reflns_av_unetI/netI 0.0396 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 7498 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 2.133 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.132 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.64655 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.281 _exptl_crystal_description block _exptl_crystal_F_000 1408 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.222 _refine_diff_density_min -0.279 _refine_diff_density_rms 0.038 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 231 _refine_ls_number_reflns 3069 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.027 _refine_ls_R_factor_all 0.0548 _refine_ls_R_factor_gt 0.0421 _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^)+(0.0442P)^2^+1.4325P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0945 _refine_ls_wR_factor_ref 0.1031 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2474 _reflns_number_total 3069 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc03039g2.cif _cod_data_source_block sf-2tpa _cod_database_code 1572140 _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 0.987 _shelx_estimated_absorpt_t_min 0.982 _reflns_odcompleteness_completeness 99.92 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24) ; _shelx_res_file ; TITL sf-2tpa_a.res in C2/c sf-2tpa.res created by SHELXL-2018/3 at 16:44:24 on 15-Dec-2021 REM Old TITL SF-2TPA in C2/c REM SHELXT solution in C2/c: R1 0.151, Rweak 0.162, Alpha 0.031 REM 0.590 for 118 systematic absences, Orientation as input REM Formula found by SHELXT: C48 N2 Cl CELL 0.71073 14.2638 17.9124 14.1231 90 105.354 90 ZERR 4 0.001 0.0012 0.001 0 0.008 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N S UNIT 192 136 8 4 L.S. 10 PLAN 5 SIZE 0.1 0.12 0.14 CONF BOND list 4 fmap 2 acta MORE -1 BOND $H OMIT -3 50 REM REM REM WGHT 0.044200 1.432500 FVAR 0.25637 S1 4 0.500000 1.017034 0.750000 10.50000 0.04735 0.02269 = 0.04786 0.00000 0.01356 0.00000 N1 3 0.312764 0.590432 0.252842 11.00000 0.04088 0.03392 = 0.02494 -0.00107 -0.00172 0.00457 C1 1 0.270848 0.609556 0.152782 11.00000 0.02528 0.03610 = 0.02659 0.00119 0.00254 -0.00118 C2 1 0.201346 0.665996 0.129606 11.00000 0.02992 0.04123 = 0.03095 -0.00221 0.00502 0.00086 AFIX 43 H2 2 0.181501 0.690163 0.179282 11.00000 -1.20000 AFIX 0 C3 1 0.161832 0.686089 0.032552 11.00000 0.03317 0.04133 = 0.03705 0.00626 0.00009 0.00154 AFIX 43 H3 2 0.116306 0.724406 0.017453 11.00000 -1.20000 AFIX 0 C4 1 0.189329 0.649844 -0.041869 11.00000 0.05015 0.04502 = 0.02693 0.00537 0.00527 -0.01011 AFIX 43 H4 2 0.162549 0.663601 -0.106923 11.00000 -1.20000 AFIX 0 C5 1 0.256781 0.593070 -0.019263 11.00000 0.05084 0.04229 = 0.03159 -0.00084 0.01865 -0.00661 AFIX 43 H5 2 0.274484 0.567827 -0.069427 11.00000 -1.20000 AFIX 0 C6 1 0.298261 0.573382 0.077214 11.00000 0.03462 0.03931 = 0.03644 0.00180 0.01195 0.00246 AFIX 43 H6 2 0.344774 0.535736 0.091754 11.00000 -1.20000 AFIX 0 C7 1 0.343722 0.516489 0.278970 11.00000 0.03309 0.03495 = 0.02552 -0.00033 0.00706 0.00168 C8 1 0.431902 0.502584 0.347912 11.00000 0.02894 0.03955 = 0.04090 -0.00152 0.00452 0.00202 AFIX 43 H8 2 0.470963 0.542115 0.377726 11.00000 -1.20000 AFIX 0 C9 1 0.460979 0.430075 0.371723 11.00000 0.03735 0.04925 = 0.04980 0.00605 0.00842 0.01303 AFIX 43 H9 2 0.519289 0.420986 0.418595 11.00000 -1.20000 AFIX 0 C10 1 0.404765 0.370809 0.326971 11.00000 0.05690 0.03617 = 0.05366 0.00636 0.02687 0.01352 AFIX 43 H10 2 0.425381 0.322043 0.342859 11.00000 -1.20000 AFIX 0 C11 1 0.318089 0.384395 0.258753 11.00000 0.06007 0.03747 = 0.03930 -0.00629 0.01849 -0.00626 AFIX 43 H11 2 0.280120 0.344680 0.227827 11.00000 -1.20000 AFIX 0 C12 1 0.287286 0.456346 0.236040 11.00000 0.04104 0.04347 = 0.03119 -0.00167 0.00305 -0.00408 AFIX 43 H12 2 0.227581 0.464859 0.191118 11.00000 -1.20000 AFIX 0 C13 1 0.339533 0.648634 0.323377 11.00000 0.02801 0.03235 = 0.02699 0.00150 0.00022 0.00506 C14 1 0.385551 0.712538 0.302432 11.00000 0.03500 0.04644 = 0.02371 0.00141 0.00554 -0.00047 AFIX 43 H14 2 0.400040 0.717065 0.242243 11.00000 -1.20000 AFIX 0 C15 1 0.409804 0.769249 0.370556 11.00000 0.03463 0.03850 = 0.02901 0.00350 0.00348 -0.00442 AFIX 43 H15 2 0.439521 0.812036 0.354973 11.00000 -1.20000 AFIX 0 C16 1 0.390813 0.763994 0.462447 11.00000 0.02509 0.03273 = 0.02890 0.00504 -0.00024 0.00503 C17 1 0.346518 0.698872 0.482801 11.00000 0.03246 0.03279 = 0.02591 0.00364 0.00549 0.00550 AFIX 43 H17 2 0.334128 0.693381 0.543846 11.00000 -1.20000 AFIX 0 C18 1 0.320519 0.642190 0.414452 11.00000 0.03297 0.02848 = 0.03326 0.00501 0.00609 0.00171 AFIX 43 H18 2 0.290164 0.599563 0.429557 11.00000 -1.20000 AFIX 0 C19 1 0.415278 0.826792 0.532996 11.00000 0.02610 0.03073 = 0.03085 0.00115 0.00438 0.00251 C20 1 0.404313 0.900455 0.498120 11.00000 0.03954 0.03673 = 0.03261 0.00828 0.00281 0.00620 AFIX 43 H20 2 0.381308 0.908492 0.430892 11.00000 -1.20000 AFIX 0 C21 1 0.426233 0.961189 0.559401 11.00000 0.04315 0.02720 = 0.04540 0.00993 0.01007 0.00528 AFIX 43 H21 2 0.416113 1.009475 0.534595 11.00000 -1.20000 AFIX 0 C22 1 0.463904 0.948677 0.659379 11.00000 0.03052 0.02586 = 0.04084 0.00284 0.01251 0.00281 C23 1 0.477995 0.875825 0.697125 11.00000 0.02496 0.02717 = 0.03295 0.00144 0.00947 0.00245 C24 1 0.450981 0.815465 0.633533 11.00000 0.02659 0.02357 = 0.03220 0.00376 0.00823 0.00319 AFIX 43 H24 2 0.456879 0.767157 0.658546 11.00000 -1.20000 AFIX 0 HKLF 4 REM sf-2tpa_a.res in C2/c REM wR2 = 0.1031, GooF = S = 1.027, Restrained GooF = 1.027 for all data REM R1 = 0.0421 for 2474 Fo > 4sig(Fo) and 0.0548 for all 3069 data REM 231 parameters refined using 0 restraints END WGHT 0.0433 1.5071 REM Highest difference peak 0.222, deepest hole -0.279, 1-sigma level 0.038 Q1 1 0.5000 0.8709 0.7500 10.50000 0.05 0.22 Q2 1 0.4965 0.9074 0.6798 11.00000 0.05 0.18 Q3 1 0.4964 0.9777 0.6941 11.00000 0.05 0.17 Q4 1 0.4060 0.7920 0.4992 11.00000 0.05 0.15 Q5 1 0.3388 0.7499 0.4609 11.00000 0.05 0.14 ; _shelx_res_checksum 52739 _shelx_hkl_file ; 0 0 -2 138.82 2.85 0 0 2 133.42 2.87 0 0 3 -0.17 0.22 0 0 -3 0.24 0.20 0 0 3 0.19 0.21 0 0 -4 689.13 9.71 0 0 4 691.98 10.01 0 0 4 701.71 9.98 0 0 5 0.17 0.25 0 0 5 0.09 0.24 0 0 -5 0.11 0.25 0 0 6 96.79 4.16 0 0 -6 94.23 3.86 0 0 6 100.34 4.24 0 0 -7 0.75 0.50 0 0 7 0.58 0.52 0 0 7 -0.03 0.34 0 0 8 341.34 9.47 0 0 -8 329.87 8.64 0 0 9 0.62 0.60 0 0 -9 0.51 0.40 0 0 9 0.90 0.77 0 0 -10 458.33 11.35 0 0 10 468.23 12.71 0 0 11 2.07 1.29 0 0 -11 0.62 0.75 0 0 -12 9.24 1.66 0 0 13 3.40 1.83 0 0 14 28.04 4.65 0 0 15 2.67 1.83 0 0 16 10.02 3.21 0 0 17 -0.56 1.60 0 0 18 90.76 9.60 0 2 0 269.39 4.39 0 2 0 268.68 4.50 0 2 -1 1331.96 13.55 0 -2 -1 1293.76 12.63 0 2 1 1292.59 12.73 0 -2 -2 2121.17 19.69 0 2 2 2122.37 19.48 0 2 -2 2103.40 20.45 0 2 3 383.68 6.42 0 2 -3 374.37 7.16 0 -2 -3 376.71 7.42 0 -2 3 374.07 7.46 0 2 3 381.80 7.07 0 2 4 174.30 4.60 0 2 4 166.70 5.20 0 -2 4 157.23 5.12 0 2 -4 167.32 4.68 0 2 -4 172.92 5.14 0 2 5 98.28 3.84 0 2 -5 113.52 4.11 0 -2 5 102.42 4.45 0 2 5 102.14 4.49 0 2 6 848.40 13.39 0 -2 6 803.65 14.36 0 2 -6 809.76 12.88 0 2 7 65.34 3.78 0 -2 7 69.12 4.24 0 2 -7 70.39 3.81 0 2 7 69.49 4.40 0 2 -8 52.66 3.47 0 -2 8 52.96 3.94 0 2 8 57.12 3.54 0 2 8 47.90 3.93 0 -2 9 43.17 3.78 0 2 9 45.95 4.19 0 2 9 46.95 3.61 0 2 9 41.78 3.27 0 2 -9 46.48 3.48 0 2 10 93.79 6.28 0 2 10 102.09 5.75 0 2 10 105.74 5.62 0 2 -10 97.64 5.32 0 -2 10 101.39 6.22 0 2 11 0.14 1.05 0 2 -11 2.25 1.05 0 2 11 3.25 1.12 0 2 11 0.50 0.79 0 -2 11 2.76 1.17 0 2 12 277.74 10.39 0 2 12 274.67 11.96 0 2 -12 271.92 9.79 0 2 13 2.02 1.79 0 2 -13 0.10 0.72 0 2 -14 12.81 2.24 0 2 14 9.87 2.59 0 2 15 13.02 2.94 0 2 -15 17.85 2.80 0 2 16 2.04 1.35 0 -2 16 -1.13 2.13 0 -2 17 15.18 4.11 0 2 17 9.07 2.94 0 -2 18 21.20 5.20 0 4 0 657.22 9.83 0 -4 0 634.27 9.78 0 4 0 648.90 10.08 0 4 -1 279.77 6.54 0 4 1 272.25 5.97 0 -4 -1 280.73 6.03 0 -4 1 276.56 6.72 0 -4 -2 106.44 3.67 0 4 -2 106.19 4.11 0 4 2 106.90 3.70 0 4 3 1.66 0.46 0 4 -3 0.52 0.32 0 -4 -3 2.12 0.62 0 4 -4 8.46 1.30 0 4 4 8.90 1.23 0 -4 -4 7.98 1.24 0 -4 -5 5.81 1.19 0 4 -5 5.46 1.09 0 -4 5 4.34 1.06 0 4 5 4.75 0.91 0 4 5 4.11 0.91 0 4 6 103.09 4.81 0 -4 6 99.66 5.31 0 4 6 109.67 4.61 0 4 -6 99.01 4.90 0 4 -7 14.85 1.91 0 4 -7 13.66 1.92 0 4 7 11.75 1.85 0 -4 7 11.59 1.96 0 4 8 29.05 2.98 0 -4 8 31.32 3.28 0 4 -8 29.91 2.78 0 4 8 31.98 2.89 0 4 -9 135.98 6.25 0 -4 9 136.73 7.32 0 4 9 134.52 6.78 0 4 9 130.26 6.27 0 4 -10 40.22 3.62 0 -4 10 33.73 3.83 0 4 10 39.08 3.66 0 4 10 43.17 4.05 0 4 11 191.59 9.07 0 4 11 198.15 7.83 0 4 -11 200.36 8.48 0 4 12 49.72 4.16 0 4 -12 52.04 4.45 0 4 12 51.24 4.84 0 4 -13 18.43 2.79 0 4 13 19.88 3.19 0 4 14 5.18 1.82 0 4 -14 6.33 1.77 0 4 -15 1.73 1.20 0 4 15 0.86 0.91 0 4 -16 1.90 1.21 0 4 16 2.62 1.43 0 4 -17 42.61 4.79 0 4 17 42.04 5.49 0 -4 18 6.08 3.79 0 6 0 142.18 5.31 0 -6 0 150.59 5.35 0 -6 1 0.75 0.61 0 6 -1 0.65 0.52 0 6 1 0.97 0.55 0 -6 1 0.43 0.44 0 -6 -1 0.92 0.57 0 6 2 82.65 3.90 0 -6 2 82.81 4.42 0 -6 -2 80.62 3.91 0 6 -2 90.36 4.39 0 -6 -3 138.21 5.11 0 6 3 142.28 5.25 0 6 -3 134.56 5.62 0 6 -4 16.08 2.08 0 -6 -4 16.58 1.84 0 6 4 16.36 1.84 0 6 -5 53.53 3.86 0 6 5 49.75 3.32 0 -6 -5 51.16 3.46 0 -6 -6 17.17 2.28 0 6 -6 20.59 2.58 0 6 6 18.97 2.21 0 -6 -7 332.79 10.78 0 6 7 329.71 9.10 0 6 -7 329.00 10.32 0 -6 7 326.75 11.26 0 6 7 316.12 9.44 0 6 -8 23.23 2.77 0 -6 8 20.55 2.97 0 6 8 17.29 2.25 0 6 -8 19.79 2.62 0 6 8 15.56 2.14 0 6 -9 4.21 1.54 0 -6 9 3.00 1.35 0 6 9 5.76 1.66 0 6 9 2.91 1.15 0 6 -10 18.50 2.67 0 6 10 22.40 3.02 0 6 -11 26.24 3.17 0 6 11 20.86 2.92 0 6 12 26.54 3.50 0 6 -12 33.89 3.88 0 6 12 26.95 2.91 0 6 -13 2.20 0.99 0 6 13 0.46 0.82 0 6 13 0.50 0.83 0 6 -14 10.00 2.20 0 6 14 7.12 2.12 0 6 15 12.98 2.86 0 6 -15 13.39 2.68 0 6 -16 8.00 2.06 0 6 16 11.81 2.70 0 6 -17 1.77 1.61 0 6 -18 -1.52 1.46 0 8 0 8.56 1.50 0 -8 0 6.68 1.34 0 -8 -1 12.10 1.80 0 8 1 14.01 1.90 0 8 1 14.03 1.84 0 -8 1 13.23 1.84 0 8 -1 14.87 2.07 0 8 2 759.50 14.48 0 8 -2 791.14 15.64 0 -8 2 778.04 15.49 0 -8 2 773.29 16.18 0 -8 -2 790.69 14.87 0 -8 3 982.10 19.24 0 8 -3 1007.49 18.23 0 8 3 996.37 17.00 0 -8 -3 1006.55 17.15 0 8 4 68.92 4.21 0 8 -4 67.98 4.60 0 -8 -4 65.61 4.08 0 8 -5 169.28 7.53 0 -8 -5 171.96 6.85 0 8 5 177.27 6.90 0 8 -6 1.31 0.67 0 -8 -6 1.31 0.70 0 8 6 1.36 0.85 0 -8 6 1.90 0.90 0 8 -7 80.52 5.40 0 -8 7 86.37 6.30 0 -8 -7 73.06 5.08 0 8 7 74.88 4.82 0 8 -8 18.73 2.84 0 8 8 17.64 2.48 0 8 8 13.38 2.00 0 8 9 1.20 0.76 0 8 -9 0.85 0.85 0 8 -10 0.28 0.71 0 8 10 0.87 0.82 0 8 -11 48.19 4.52 0 8 11 43.12 4.22 0 8 -12 27.90 3.66 0 8 12 32.06 3.83 0 8 -13 25.71 3.62 0 8 13 24.48 3.48 0 8 14 2.80 1.24 0 8 -14 1.58 0.90 0 8 15 8.27 2.28 0 8 -15 14.31 2.87 0 8 -16 1.76 1.30 0 8 -17 2.81 1.61 0 10 0 76.35 5.00 0 10 1 115.92 6.04 0 10 -1 119.61 6.27 0 -10 2 19.49 2.59 0 10 -2 23.63 2.84 0 10 2 22.66 2.59 0 10 -3 0.26 0.63 0 -10 3 1.00 0.79 0 10 3 -0.32 0.53 0 -10 3 0.49 0.90 0 -10 4 416.89 13.83 0 10 4 411.29 11.64 0 10 -4 414.87 12.61 0 10 -5 156.72 7.80 0 10 5 156.49 7.14 0 -10 5 168.00 8.89 0 -10 6 24.02 3.57 0 10 -6 25.66 3.28 0 10 6 28.19 3.08 0 10 -7 45.18 4.37 0 10 7 43.00 3.86 0 10 -8 241.08 10.49 0 -10 -8 239.31 10.18 0 10 8 234.75 9.32 0 -10 -9 344.79 13.14 0 10 -9 357.55 13.17 0 10 9 359.36 12.04 0 10 10 5.67 1.55 0 10 -10 4.61 1.73 0 10 11 25.64 3.38 0 10 -11 16.96 2.97 0 10 12 14.13 2.68 0 10 -12 16.82 2.94 0 10 13 38.28 4.38 0 10 -13 31.82 4.15 0 10 -14 15.95 3.02 0 10 14 14.37 3.01 0 10 -15 28.50 4.19 0 10 -16 5.71 2.10 0 10 -17 13.11 2.92 0 -12 0 11.17 2.18 0 12 0 10.76 2.08 0 12 -1 2.32 0.91 0 12 1 2.23 0.96 0 -12 1 -0.14 0.87 0 -12 -1 1.86 1.05 0 12 2 115.81 6.55 0 12 2 104.73 6.20 0 -12 -2 109.17 6.52 0 12 -2 100.61 6.39 0 -12 2 119.14 7.07 0 -12 3 149.70 8.09 0 12 -3 143.50 7.77 0 12 3 129.45 6.85 0 -12 -3 144.59 7.51 0 12 3 139.43 7.23 0 12 -4 0.47 0.61 0 12 4 2.06 1.07 0 12 -5 10.70 2.33 0 12 5 7.52 1.67 0 -12 -5 5.98 1.61 0 12 6 4.70 1.40 0 12 -6 4.69 1.44 0 -12 -6 4.85 1.82 0 12 -7 51.19 5.04 0 -12 -7 49.95 4.69 0 12 7 49.34 4.40 0 12 -8 93.08 6.85 0 -12 -8 97.03 6.79 0 12 8 94.38 6.22 0 -12 -9 99.22 7.25 0 12 -9 104.79 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4.55 -14 12 8 16.30 3.96 -14 12 7 7.10 2.66 -14 -12 7 8.80 3.00 -14 -12 6 14.80 3.40 -14 12 6 25.93 5.20 -14 12 5 2.20 1.75 -14 -12 5 1.08 1.31 -14 12 4 23.35 4.72 -14 12 3 3.14 2.30 -14 12 2 16.41 3.91 -14 12 1 3.35 1.79 -14 12 0 1.25 1.52 -14 12 -1 2.63 2.08 -14 12 -2 12.57 3.75 -14 12 -3 0.94 1.51 -14 12 -4 6.11 3.05 -14 -14 8 13.78 3.68 -14 -14 7 112.17 10.13 -14 14 6 11.09 3.56 -14 14 5 19.79 4.37 -14 14 4 4.69 2.10 -14 14 3 58.06 7.28 -14 14 2 6.23 2.71 -14 14 1 12.45 3.51 -15 1 13 4.88 2.68 -15 -1 13 3.94 2.09 -15 -1 12 3.96 2.37 -15 1 12 5.34 2.21 -15 -1 11 2.38 1.43 -15 1 11 -0.41 1.01 -15 -1 10 0.16 1.21 -15 1 10 0.21 1.04 -15 -1 9 7.77 2.61 -15 1 9 2.83 1.45 -15 1 8 10.19 2.84 -15 -1 8 3.39 1.72 -15 1 7 -0.35 1.19 -15 -1 7 2.01 2.13 -15 1 6 41.11 5.08 -15 -1 6 32.85 4.57 -15 1 5 1.91 1.76 -15 -1 5 0.73 0.78 -15 -1 5 -0.47 0.43 -15 1 5 1.45 0.79 -15 1 4 7.75 2.22 -15 -1 4 5.99 1.96 -15 -1 4 7.64 1.48 -15 1 4 5.98 1.47 -15 -1 3 19.12 3.11 -15 -1 3 19.49 2.55 -15 1 3 18.93 2.66 -15 1 3 20.88 3.39 -15 -1 2 2.67 1.11 -15 1 2 1.43 0.74 -15 1 2 3.33 1.27 -15 -1 2 3.79 1.74 -15 1 1 8.26 2.03 -15 -1 1 8.09 1.77 -15 -1 1 6.93 1.76 -15 1 1 5.52 1.63 -15 1 0 7.89 2.06 -15 -1 0 5.05 1.54 -15 1 0 4.02 1.45 -15 -1 -1 0.33 0.60 -15 1 -1 1.26 1.04 -15 1 -2 12.62 2.89 -15 -1 -2 12.09 2.45 -15 1 -2 10.08 2.38 -15 -1 -3 2.65 1.44 -15 1 -3 0.46 1.21 -15 -1 -4 0.19 0.81 -15 1 -4 0.65 0.89 -15 -1 -5 24.17 3.91 -15 1 -5 25.34 4.02 -15 -1 -6 2.43 1.70 -15 1 -6 1.01 0.93 -15 -3 13 21.23 4.69 -15 3 13 12.20 3.70 -15 -3 12 8.61 3.28 -15 3 12 8.18 2.92 -15 -3 11 2.89 2.50 -15 3 11 2.43 1.73 -15 -3 10 0.17 1.03 -15 3 10 -1.78 1.38 -15 -3 9 -0.60 1.69 -15 3 9 0.31 1.45 -15 -3 8 21.26 3.89 -15 3 8 29.39 4.83 -15 -3 7 5.96 2.02 -15 3 7 8.81 2.77 -15 3 6 14.56 3.14 -15 3 6 18.23 2.39 -15 -3 6 15.33 3.02 -15 -3 5 8.81 2.28 -15 3 5 10.03 1.95 -15 3 5 8.75 2.61 -15 3 4 51.85 5.73 -15 3 4 49.19 4.33 -15 -3 4 45.38 4.78 -15 -3 3 1.07 0.73 -15 3 3 4.31 1.64 -15 3 3 2.05 1.20 -15 3 2 5.82 1.72 -15 3 2 5.44 1.66 -15 -3 2 9.82 2.11 -15 3 1 2.47 1.35 -15 3 1 2.27 1.10 -15 3 0 0.63 0.88 -15 -3 0 4.25 1.52 -15 3 0 2.83 1.45 -15 -3 -1 32.98 3.81 -15 3 -1 21.42 3.51 -15 3 -1 27.23 3.55 -15 3 -2 10.50 2.74 -15 -3 -2 11.63 2.36 -15 3 -2 10.74 2.61 -15 3 -3 2.34 1.46 -15 -3 -3 3.01 1.40 -15 3 -3 3.21 1.65 -15 -3 -4 51.51 5.23 -15 3 -4 53.67 5.98 -15 -3 -5 21.29 3.52 -15 3 -5 18.05 3.61 -15 3 -6 38.35 5.51 -15 -5 13 1.95 1.74 -15 5 12 1.74 1.88 -15 -5 12 3.72 2.49 -15 5 11 4.67 2.24 -15 -5 11 5.05 2.21 -15 5 10 -1.06 1.68 -15 -5 10 1.62 1.90 -15 5 9 5.20 2.44 -15 -5 9 4.45 2.31 -15 5 8 -1.01 1.39 -15 -5 8 3.49 2.07 -15 5 7 15.52 3.60 -15 -5 7 15.86 3.24 -15 5 6 81.42 7.99 -15 5 6 71.53 5.79 -15 -5 6 77.17 6.67 -15 5 5 -1.46 1.25 -15 5 5 0.61 0.99 -15 -5 5 1.01 1.05 -15 5 4 3.49 1.67 -15 -5 4 6.43 2.03 -15 5 4 3.73 1.54 -15 -5 3 6.21 1.65 -15 5 3 5.88 2.09 -15 5 3 5.30 1.66 -15 5 2 3.45 1.52 -15 5 2 4.48 1.89 -15 5 1 13.45 2.81 -15 5 1 16.15 3.19 -15 5 0 1.13 0.93 -15 5 0 1.30 1.13 -15 5 -1 10.26 2.58 -15 5 -1 5.71 1.92 -15 5 -2 6.28 2.33 -15 5 -2 5.18 2.05 -15 5 -3 2.00 1.59 -15 5 -3 1.14 1.59 -15 5 -4 60.10 6.77 -15 5 -4 61.05 6.69 -15 5 -5 61.10 6.90 -15 -7 12 4.27 2.53 -15 -7 11 2.44 2.21 -15 7 11 4.57 2.36 -15 7 10 12.00 3.33 -15 -7 10 19.14 4.18 -15 7 9 34.41 5.77 -15 -7 9 41.79 5.82 -15 -7 8 1.39 1.43 -15 7 8 3.23 2.01 -15 -7 7 15.27 3.35 -15 7 7 14.25 3.60 -15 -7 6 7.65 2.40 -15 7 6 13.19 3.43 -15 -7 5 4.91 1.59 -15 7 5 6.06 2.27 -15 7 4 74.12 7.38 -15 -7 4 69.18 5.65 -15 7 3 10.61 2.92 -15 7 2 18.62 3.64 -15 7 2 17.27 3.44 -15 7 1 -1.68 0.89 -15 7 1 -0.92 1.08 -15 7 0 41.91 5.32 -15 7 0 45.79 5.42 -15 7 -1 3.28 1.61 -15 7 -1 6.46 2.32 -15 7 -2 3.72 2.27 -15 7 -2 2.25 1.35 -15 7 -3 8.30 2.81 -15 7 -3 9.31 2.60 -15 7 -4 13.86 3.50 -15 7 -4 8.56 2.69 -15 7 -5 0.98 1.17 -15 -9 12 21.68 4.82 -15 -9 11 2.39 1.49 -15 -9 10 1.24 1.44 -15 9 10 4.30 1.88 -15 -9 9 0.62 1.33 -15 9 9 -2.09 1.73 -15 -9 8 3.79 2.11 -15 9 8 1.15 1.22 -15 9 7 3.22 2.18 -15 -9 7 2.91 1.83 -15 9 6 5.30 2.38 -15 -9 6 3.82 1.60 -15 9 5 7.91 2.93 -15 -9 5 8.48 2.32 -15 9 4 9.52 2.91 -15 9 3 0.43 1.30 -15 9 2 18.03 3.75 -15 9 1 -0.47 1.05 -15 9 0 1.42 1.25 -15 9 -1 2.71 1.61 -15 9 -1 -1.47 1.88 -15 9 -1 2.47 1.17 -15 9 -2 7.98 3.22 -15 9 -2 3.72 1.95 -15 9 -3 62.83 7.00 -15 9 -3 73.06 8.40 -15 9 -4 4.14 2.38 -15 9 -5 -1.36 1.34 -15 -11 11 0.69 1.91 -15 -11 10 0.55 1.33 -15 -11 9 3.53 2.47 -15 -11 8 22.85 4.48 -15 11 8 21.39 4.51 -15 -11 7 2.18 1.64 -15 11 7 3.67 1.92 -15 11 6 1.22 1.11 -15 11 5 1.83 1.92 -15 11 4 -1.74 1.11 -15 11 3 27.15 4.97 -15 11 2 3.40 2.49 -15 11 1 1.23 1.37 -15 11 0 -0.70 1.92 -15 11 -1 3.79 2.13 -15 11 -2 5.55 2.72 -15 11 -2 2.83 1.45 -15 11 -3 1.65 1.84 -15 -13 10 3.70 2.30 -15 -13 9 3.24 2.16 -15 13 5 20.84 4.50 -15 13 4 11.06 3.47 -15 13 3 14.09 3.82 -15 13 2 2.18 1.79 -15 13 1 5.33 2.45 -16 0 12 3.91 2.30 -16 0 11 1.31 1.56 -16 0 10 4.01 2.13 -16 0 9 0.15 1.13 -16 0 8 17.52 3.72 -16 0 7 -0.65 1.31 -16 0 6 414.78 16.66 -16 0 5 2.50 1.68 -16 0 4 12.13 2.71 -16 0 3 -0.69 0.81 -16 0 3 2.09 1.49 -16 0 2 7.79 1.80 -16 0 2 7.38 1.94 -16 0 1 -0.73 1.07 -16 0 0 19.59 2.92 -16 0 -1 -0.17 0.69 -16 0 -2 -0.63 0.74 -16 0 -3 0.97 0.98 -16 0 -4 17.95 3.47 -16 0 -5 -1.18 0.91 -16 -2 12 15.42 3.77 -16 2 12 16.33 4.09 -16 -2 11 11.29 3.16 -16 2 11 8.79 3.22 -16 -2 10 11.54 3.16 -16 2 10 23.95 4.54 -16 2 9 15.42 3.60 -16 -2 9 19.64 3.95 -16 2 8 34.30 5.23 -16 -2 8 31.35 4.77 -16 2 7 186.65 11.89 -16 -2 7 179.09 11.06 -16 2 6 12.79 3.27 -16 -2 6 12.39 2.88 -16 -2 5 1.14 1.10 -16 2 5 2.52 1.73 -16 -2 4 1.61 0.93 -16 2 4 -1.13 0.70 -16 2 4 0.40 1.07 -16 2 3 10.38 2.13 -16 2 3 8.31 2.22 -16 -2 3 9.11 2.15 -16 -2 2 2.84 1.23 -16 2 2 2.41 1.45 -16 2 2 0.57 0.83 -16 2 1 1.44 0.83 -16 -2 1 1.79 0.82 -16 2 1 2.49 1.35 -16 -2 0 9.17 2.09 -16 2 0 7.66 2.29 -16 -2 -1 0.09 0.88 -16 2 -1 1.81 1.06 -16 -2 -2 4.18 1.65 -16 2 -2 7.77 2.46 -16 -2 -3 6.22 1.90 -16 2 -3 2.83 1.33 -16 -2 -4 5.89 1.98 -16 2 -4 2.56 1.77 -16 -2 -5 3.75 1.57 -16 2 -5 6.80 2.33 -16 -4 12 18.24 4.18 -16 -4 11 0.08 1.68 -16 4 11 3.22 2.17 -16 -4 10 5.27 1.91 -16 4 10 2.40 2.52 -16 -4 9 4.87 2.00 -16 4 9 1.74 1.05 -16 -4 8 14.45 3.24 -16 4 8 20.32 4.27 -16 4 7 5.99 2.61 -16 -4 7 2.13 1.02 -16 -4 6 24.23 3.76 -16 4 6 25.41 4.74 -16 -4 5 -0.13 0.90 -16 4 5 2.00 1.38 -16 4 5 -0.08 1.06 -16 -4 4 0.78 1.12 -16 4 4 3.73 1.72 -16 4 4 0.96 0.73 -16 4 3 3.61 1.45 -16 4 3 2.66 1.24 -16 4 2 1.22 1.46 -16 4 2 2.66 1.30 -16 4 1 0.02 0.79 -16 4 1 -0.09 0.91 -16 4 0 2.58 1.46 -16 4 0 0.80 0.89 -16 4 -1 0.18 1.26 -16 4 -2 4.46 1.74 -16 4 -2 3.27 1.62 -16 4 -3 1.33 0.99 -16 4 -4 -0.21 0.98 -16 -6 12 0.41 1.52 -16 6 11 -3.18 1.79 -16 -6 11 3.51 2.11 -16 6 10 -0.18 1.23 -16 -6 10 -0.31 1.42 -16 6 9 5.51 2.42 -16 -6 9 6.88 2.57 -16 -6 8 6.71 2.14 -16 6 8 9.85 3.51 -16 -6 7 -3.78 2.13 -16 6 7 0.17 0.99 -16 -6 6 7.35 2.20 -16 6 6 3.56 1.55 -16 6 5 2.82 1.64 -16 6 5 8.02 2.60 -16 -6 5 7.71 2.24 -16 6 4 13.39 3.24 -16 6 4 16.18 3.09 -16 6 3 4.81 2.14 -16 6 3 3.79 1.85 -16 6 2 7.80 2.46 -16 6 2 6.20 2.29 -16 6 1 3.12 1.97 -16 6 1 -1.53 1.29 -16 6 0 2.49 1.89 -16 6 0 1.73 1.57 -16 6 -1 -1.12 1.34 -16 6 -2 1.33 1.55 -16 6 -2 4.57 1.81 -16 6 -3 1.00 1.32 -16 6 -3 1.41 1.64 -16 6 -4 23.96 4.50 -16 -8 11 3.99 2.12 -16 -8 10 19.35 4.12 -16 -8 9 14.71 3.62 -16 8 9 10.97 3.48 -16 -8 8 11.96 3.31 -16 8 8 15.75 4.21 -16 -8 7 -0.19 1.10 -16 8 7 0.66 1.51 -16 -8 6 4.22 1.76 -16 8 6 1.68 1.66 -16 8 5 1.21 1.37 -16 8 4 19.54 4.10 -16 8 3 50.12 6.27 -16 8 2 1.97 2.07 -16 8 2 3.21 1.86 -16 8 1 0.02 1.16 -16 8 1 -0.53 1.26 -16 8 0 15.02 3.43 -16 8 0 10.38 3.05 -16 8 -1 35.61 5.86 -16 8 -1 38.25 5.55 -16 8 -2 8.52 2.92 -16 8 -2 9.37 2.92 -16 8 -3 -2.88 2.11 -16 8 -3 -2.69 2.07 -16 8 -4 -0.16 1.21 -16 -10 11 3.88 2.82 -16 -10 10 15.41 4.10 -16 -10 9 1.01 1.22 -16 10 8 4.46 2.59 -16 -10 8 5.42 2.34 -16 10 7 34.60 6.00 -16 10 6 2.35 2.38 -16 10 5 3.45 1.85 -16 10 4 -0.71 1.42 -16 10 3 -1.43 1.84 -16 10 2 17.84 3.94 -16 10 1 6.77 2.85 -16 10 0 5.97 2.40 -16 10 0 2.48 1.33 -16 10 -1 8.73 3.41 -16 10 -1 2.14 1.48 -16 10 -2 78.06 9.16 -16 10 -3 80.36 9.22 -16 12 4 5.62 2.42 -16 12 3 7.49 2.88 -16 12 2 3.36 2.12 -16 12 1 18.30 4.31 -17 1 11 1.48 1.65 -17 -1 11 0.27 1.27 -17 1 10 -1.62 1.98 -17 -1 10 1.43 1.54 -17 1 9 -0.09 1.50 -17 -1 9 -1.35 2.04 -17 1 8 2.18 2.09 -17 -1 8 -1.26 1.49 -17 1 7 34.65 5.31 -17 -1 7 26.88 4.53 -17 1 6 63.66 6.86 -17 -1 6 67.75 6.72 -17 -1 5 3.69 1.74 -17 1 5 0.38 1.02 -17 1 4 -0.67 0.98 -17 -1 4 2.97 1.64 -17 1 3 1.23 0.90 -17 1 2 2.42 0.98 -17 -1 1 38.16 4.13 -17 1 1 27.99 3.74 -17 -1 0 3.95 1.57 -17 1 0 0.29 0.77 -17 -1 -1 0.90 1.10 -17 1 -1 1.50 1.44 -17 -1 -2 2.09 1.42 -17 1 -2 2.39 1.45 -17 -1 -3 0.29 0.80 -17 1 -3 0.58 1.12 -17 -1 -4 16.18 3.30 -17 1 -4 16.16 3.57 -17 -3 11 -0.34 1.23 -17 3 11 0.10 1.20 -17 -3 10 5.46 2.36 -17 3 10 9.90 3.25 -17 3 9 10.89 3.18 -17 -3 9 14.17 3.48 -17 3 8 3.48 2.08 -17 -3 8 0.41 1.41 -17 3 7 2.11 1.74 -17 -3 7 3.79 1.91 -17 -3 6 1.07 1.16 -17 3 6 3.58 1.90 -17 -3 5 14.98 2.92 -17 3 5 10.46 2.64 -17 3 4 20.30 3.84 -17 3 3 2.67 1.61 -17 3 2 20.48 3.53 -17 3 2 17.96 3.18 -17 3 1 3.88 1.72 -17 3 0 26.23 4.02 -17 3 -1 16.47 3.32 -17 3 -2 -1.95 1.58 -17 3 -3 5.50 2.53 -17 -5 11 8.02 2.91 -17 5 10 2.54 2.10 -17 -5 10 -1.15 1.92 -17 5 9 4.32 2.26 -17 -5 9 5.97 2.43 -17 -5 8 3.54 1.80 -17 5 8 7.73 3.08 -17 -5 7 10.93 2.82 -17 5 7 3.76 2.37 -17 -5 6 -1.88 1.43 -17 5 6 3.21 2.13 -17 5 5 6.15 2.45 -17 5 4 6.89 2.53 -17 5 3 10.32 2.98 -17 5 3 6.79 2.31 -17 5 2 1.74 1.25 -17 5 2 0.77 1.56 -17 5 1 -1.72 1.75 -17 5 0 7.36 2.55 -17 5 -1 -1.78 1.91 -17 5 -1 2.45 1.65 -17 5 -2 3.93 2.22 -17 5 -3 17.17 3.94 -17 -7 11 0.81 1.53 -17 -7 10 0.10 1.82 -17 -7 9 24.93 4.62 -17 7 9 26.57 5.33 -17 -7 8 0.23 1.06 -17 7 8 2.43 1.65 -17 7 7 -2.36 1.55 -17 7 6 7.40 3.02 -17 7 5 4.16 1.96 -17 7 4 1.87 1.35 -17 7 3 39.33 5.58 -17 7 3 39.04 5.35 -17 7 2 35.15 5.19 -17 7 2 24.08 4.71 -17 7 1 1.20 1.58 -17 7 1 -0.17 1.26 -17 7 0 2.82 1.87 -17 7 -1 4.73 2.59 -17 7 -1 3.36 1.75 -17 7 -2 3.73 2.60 -17 7 -2 2.86 1.71 -17 -9 10 1.82 2.01 -17 9 7 -1.27 1.86 -17 9 6 8.54 3.04 -17 9 5 10.62 3.21 -17 9 4 33.37 5.60 -17 9 3 1.76 1.19 -17 9 3 2.33 1.74 -17 9 2 5.19 2.38 -17 9 2 4.25 2.21 -17 9 1 5.93 2.32 -17 9 1 0.39 1.18 -17 9 0 3.34 2.03 -17 9 -1 5.84 2.23 -17 11 3 0.76 1.42 -17 11 2 2.96 1.82 -17 11 1 -0.57 1.15 -17 11 1 -0.90 1.49 -18 0 10 8.78 3.03 -18 0 9 -1.21 1.70 -18 0 8 4.37 2.53 -18 0 7 -1.01 1.65 -18 0 6 7.12 2.49 -18 0 -1 1.41 1.31 -18 0 -2 2.22 1.36 -18 2 10 5.43 2.68 -18 -2 10 0.48 1.07 -18 2 9 -1.90 2.36 -18 -2 9 -3.16 2.20 -18 2 8 56.11 7.02 -18 -2 8 44.92 5.93 -18 -2 7 2.88 1.78 -18 2 7 5.21 2.70 -18 2 6 7.12 2.63 -18 2 5 0.39 1.53 -18 2 0 2.11 1.49 -18 2 -1 -1.24 0.93 -18 2 -2 14.98 3.36 -18 -4 10 10.06 3.11 -18 4 9 -0.58 1.65 -18 -4 9 1.18 1.94 -18 -4 8 17.16 3.63 -18 4 8 15.69 3.88 -18 4 7 0.86 1.41 -18 4 6 15.77 3.81 -18 4 5 -0.88 1.12 -18 4 4 1.91 1.52 -18 4 0 18.07 3.77 -18 4 -1 6.44 2.66 -18 4 -2 8.41 2.62 -18 -6 10 -2.63 1.88 -18 6 8 12.76 3.82 -18 6 7 4.45 1.85 -18 6 6 37.77 5.88 -18 6 5 2.46 1.18 -18 6 4 -0.58 1.40 -18 6 3 16.11 3.56 -18 6 1 3.08 1.98 -18 6 0 3.32 1.87 -18 6 -1 -1.16 1.52 -18 8 6 5.93 2.84 -18 8 5 -0.55 1.55 -18 8 4 11.08 3.26 -18 8 3 1.35 1.86 -18 8 1 0.48 1.37 -19 1 9 -2.73 1.71 -19 -1 9 7.00 2.70 -19 1 8 50.38 6.85 -19 3 8 20.78 4.68 -19 3 7 3.12 1.68 -19 5 7 -3.06 2.38 -19 5 6 7.93 2.74 0 0 0 0.00 0.00 TITL SF-2TPA in C2/c REM C2/c (#15 in standard setting) CELL 0.71073 14.263772 17.912381 14.123135 90.0000 105.3544 90.0000 ZERR 7.00 0.000991 0.001238 0.001029 0.0000 0.0077 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O UNIT 77.00 70.00 7.00 7.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 87429 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.629 _oxdiff_exptl_absorpt_empirical_full_min 0.610 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.500000 1.01703(3) 0.750000 0.0391(2) Uani 1 2 d S T P . . N1 N 0.31276(10) 0.59043(8) 0.25284(10) 0.0352(4) Uani 1 1 d . . . . . C1 C 0.27085(11) 0.60956(10) 0.15278(12) 0.0301(4) Uani 1 1 d . . . . . C2 C 0.20135(11) 0.66600(10) 0.12961(12) 0.0346(4) Uani 1 1 d . . . . . H2 H 0.181501 0.690163 0.179282 0.042 Uiso 1 1 calc R U . . . C3 C 0.16183(12) 0.68609(11) 0.03255(13) 0.0389(5) Uani 1 1 d . . . . . H3 H 0.116306 0.724406 0.017453 0.047 Uiso 1 1 calc R U . . . C4 C 0.18933(14) 0.64984(11) -0.04187(13) 0.0416(5) Uani 1 1 d . . . . . H4 H 0.162549 0.663601 -0.106923 0.050 Uiso 1 1 calc R U . . . C5 C 0.25678(14) 0.59307(11) -0.01926(13) 0.0401(5) Uani 1 1 d . . . . . H5 H 0.274484 0.567827 -0.069427 0.048 Uiso 1 1 calc R U . . . C6 C 0.29826(12) 0.57338(10) 0.07721(13) 0.0363(4) Uani 1 1 d . . . . . H6 H 0.344774 0.535736 0.091754 0.044 Uiso 1 1 calc R U . . . C7 C 0.34372(12) 0.51649(10) 0.27897(12) 0.0313(4) Uani 1 1 d . . . . . C8 C 0.43190(12) 0.50258(10) 0.34791(13) 0.0374(5) Uani 1 1 d . . . . . H8 H 0.470963 0.542115 0.377726 0.045 Uiso 1 1 calc R U . . . C9 C 0.46098(14) 0.43007(11) 0.37172(15) 0.0461(5) Uani 1 1 d . . . . . H9 H 0.519289 0.420986 0.418595 0.055 Uiso 1 1 calc R U . . . C10 C 0.40476(15) 0.37081(11) 0.32697(15) 0.0466(5) Uani 1 1 d . . . . . H10 H 0.425381 0.322043 0.342859 0.056 Uiso 1 1 calc R U . . . C11 C 0.31809(15) 0.38440(11) 0.25875(14) 0.0446(5) Uani 1 1 d . . . . . H11 H 0.280120 0.344680 0.227827 0.054 Uiso 1 1 calc R U . . . C12 C 0.28729(13) 0.45635(11) 0.23604(13) 0.0398(5) Uani 1 1 d . . . . . H12 H 0.227581 0.464859 0.191118 0.048 Uiso 1 1 calc R U . . . C13 C 0.33953(11) 0.64863(10) 0.32338(12) 0.0305(4) Uani 1 1 d . . . . . C14 C 0.38555(12) 0.71254(10) 0.30243(12) 0.0355(4) Uani 1 1 d . . . . . H14 H 0.400040 0.717065 0.242243 0.043 Uiso 1 1 calc R U . . . C15 C 0.40980(12) 0.76925(10) 0.37056(12) 0.0350(4) Uani 1 1 d . . . . . H15 H 0.439521 0.812036 0.354973 0.042 Uiso 1 1 calc R U . . . C16 C 0.39081(11) 0.76399(10) 0.46245(12) 0.0303(4) Uani 1 1 d . . . . . C17 C 0.34652(12) 0.69887(9) 0.48280(12) 0.0308(4) Uani 1 1 d . . . . . H17 H 0.334128 0.693381 0.543846 0.037 Uiso 1 1 calc R U . . . C18 C 0.32052(12) 0.64219(10) 0.41445(12) 0.0321(4) Uani 1 1 d . . . . . H18 H 0.290164 0.599563 0.429557 0.038 Uiso 1 1 calc R U . . . C19 C 0.41528(11) 0.82679(9) 0.53300(12) 0.0298(4) Uani 1 1 d . . . . . C20 C 0.40431(13) 0.90045(10) 0.49812(13) 0.0376(4) Uani 1 1 d . . . . . H20 H 0.381308 0.908492 0.430892 0.045 Uiso 1 1 calc R U . . . C21 C 0.42623(13) 0.96119(10) 0.55940(14) 0.0389(5) Uani 1 1 d . . . . . H21 H 0.416113 1.009475 0.534595 0.047 Uiso 1 1 calc R U . . . C22 C 0.46390(12) 0.94868(9) 0.65938(13) 0.0318(4) Uani 1 1 d . . . . . C23 C 0.47800(11) 0.87582(9) 0.69713(12) 0.0280(4) Uani 1 1 d . . . . . C24 C 0.45098(11) 0.81547(9) 0.63353(12) 0.0274(4) Uani 1 1 d . . . . . H24 H 0.456879 0.767157 0.658546 0.033 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 0.0474(4) 0.0227(3) 0.0479(4) 0.000 0.0136(3) 0.000 N1 0.0409(8) 0.0339(8) 0.0249(7) -0.0011(6) -0.0017(6) 0.0046(7) C1 0.0253(8) 0.0361(10) 0.0266(9) 0.0012(8) 0.0025(7) -0.0012(8) C2 0.0299(9) 0.0412(11) 0.0310(9) -0.0022(8) 0.0050(7) 0.0009(8) C3 0.0332(9) 0.0413(11) 0.0370(10) 0.0063(9) 0.0001(8) 0.0015(9) C4 0.0502(11) 0.0450(12) 0.0269(9) 0.0054(9) 0.0053(8) -0.0101(10) C5 0.0508(11) 0.0423(11) 0.0316(10) -0.0008(9) 0.0187(9) -0.0066(10) C6 0.0346(9) 0.0393(11) 0.0364(10) 0.0018(9) 0.0119(8) 0.0025(8) C7 0.0331(9) 0.0350(10) 0.0255(9) -0.0003(8) 0.0071(7) 0.0017(8) C8 0.0289(9) 0.0396(11) 0.0409(10) -0.0015(9) 0.0045(8) 0.0020(8) C9 0.0374(10) 0.0493(13) 0.0498(12) 0.0061(10) 0.0084(9) 0.0130(10) C10 0.0569(12) 0.0362(11) 0.0537(12) 0.0064(10) 0.0269(10) 0.0135(10) C11 0.0601(12) 0.0375(11) 0.0393(11) -0.0063(9) 0.0185(10) -0.0063(10) C12 0.0410(10) 0.0435(11) 0.0312(9) -0.0017(9) 0.0031(8) -0.0041(9) C13 0.0280(8) 0.0323(10) 0.0270(9) 0.0015(8) 0.0002(7) 0.0051(8) C14 0.0350(9) 0.0464(11) 0.0237(9) 0.0014(8) 0.0055(7) -0.0005(9) C15 0.0346(9) 0.0385(11) 0.0290(9) 0.0035(8) 0.0035(8) -0.0044(8) C16 0.0251(8) 0.0327(10) 0.0289(9) 0.0050(8) -0.0002(7) 0.0050(8) C17 0.0325(9) 0.0328(10) 0.0259(9) 0.0036(7) 0.0055(7) 0.0055(8) C18 0.0330(9) 0.0285(9) 0.0333(9) 0.0050(8) 0.0061(8) 0.0017(8) C19 0.0261(8) 0.0307(9) 0.0309(9) 0.0011(8) 0.0044(7) 0.0025(8) C20 0.0395(9) 0.0367(11) 0.0326(9) 0.0083(8) 0.0028(8) 0.0062(9) C21 0.0431(10) 0.0272(10) 0.0454(11) 0.0099(9) 0.0101(9) 0.0053(9) C22 0.0305(9) 0.0259(9) 0.0408(10) 0.0028(8) 0.0125(8) 0.0028(8) C23 0.0250(8) 0.0272(9) 0.0330(9) 0.0014(7) 0.0095(7) 0.0025(7) C24 0.0266(8) 0.0236(9) 0.0322(9) 0.0038(7) 0.0082(7) 0.0032(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C22 S1 C22 91.03(11) . 2_656 ? C1 N1 C13 118.91(14) . . ? C7 N1 C1 120.32(14) . . ? C7 N1 C13 119.76(12) . . ? C2 C1 N1 119.60(16) . . ? C6 C1 N1 121.37(15) . . ? C6 C1 C2 119.03(15) . . ? C1 C2 H2 120.0 . . ? C3 C2 C1 119.94(17) . . ? C3 C2 H2 120.0 . . ? C2 C3 H3 119.7 . . ? C4 C3 C2 120.61(17) . . ? C4 C3 H3 119.7 . . ? C3 C4 H4 120.2 . . ? C5 C4 C3 119.56(16) . . ? C5 C4 H4 120.2 . . ? C4 C5 H5 119.7 . . ? C4 C5 C6 120.52(18) . . ? C6 C5 H5 119.7 . . ? C1 C6 H6 119.8 . . ? C5 C6 C1 120.31(17) . . ? C5 C6 H6 119.8 . . ? C8 C7 N1 120.75(15) . . ? C12 C7 N1 120.62(14) . . ? C12 C7 C8 118.63(16) . . ? C7 C8 H8 120.1 . . ? C9 C8 C7 119.77(17) . . ? C9 C8 H8 120.1 . . ? C8 C9 H9 119.6 . . ? C8 C9 C10 120.86(17) . . ? C10 C9 H9 119.6 . . ? C9 C10 H10 120.3 . . ? C11 C10 C9 119.44(18) . . ? C11 C10 H10 120.3 . . ? C10 C11 H11 119.9 . . ? C12 C11 C10 120.24(18) . . ? C12 C11 H11 119.9 . . ? C7 C12 H12 119.5 . . ? C11 C12 C7 121.02(16) . . ? C11 C12 H12 119.5 . . ? C14 C13 N1 120.59(15) . . ? C18 C13 N1 120.40(15) . . ? C18 C13 C14 119.01(16) . . ? C13 C14 H14 119.9 . . ? C15 C14 C13 120.24(16) . . ? C15 C14 H14 119.9 . . ? C14 C15 H15 119.2 . . ? C14 C15 C16 121.60(17) . . ? C16 C15 H15 119.2 . . ? C15 C16 C19 120.28(15) . . ? C17 C16 C15 117.28(16) . . ? C17 C16 C19 122.42(15) . . ? C16 C17 H17 119.2 . . ? C18 C17 C16 121.58(16) . . ? C18 C17 H17 119.2 . . ? C13 C18 H18 119.9 . . ? C17 C18 C13 120.27(16) . . ? C17 C18 H18 119.9 . . ? C20 C19 C16 119.57(15) . . ? C24 C19 C16 122.22(15) . . ? C24 C19 C20 118.20(16) . . ? C19 C20 H20 118.7 . . ? C21 C20 C19 122.56(16) . . ? C21 C20 H20 118.7 . . ? C20 C21 H21 120.8 . . ? C20 C21 C22 118.34(16) . . ? C22 C21 H21 120.8 . . ? C21 C22 S1 126.22(14) . . ? C21 C22 C23 120.91(16) . . ? C23 C22 S1 112.86(13) . . ? C22 C23 C23 111.61(10) . 2_656 ? C24 C23 C22 119.29(15) . . ? C24 C23 C23 129.10(9) . 2_656 ? C19 C24 C23 120.60(15) . . ? C19 C24 H24 119.7 . . ? C23 C24 H24 119.7 . . ? 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 C22 1.7474(17) . ? S1 C22 1.7474(17) 2_656 ? N1 C1 1.423(2) . ? N1 C7 1.414(2) . ? N1 C13 1.423(2) . ? C1 C2 1.393(2) . ? C1 C6 1.390(2) . ? C2 H2 0.9300 . ? C2 C3 1.385(2) . ? C3 H3 0.9300 . ? C3 C4 1.378(3) . ? C4 H4 0.9300 . ? C4 C5 1.378(3) . ? C5 H5 0.9300 . ? C5 C6 1.380(2) . ? C6 H6 0.9300 . ? C7 C8 1.394(2) . ? C7 C12 1.385(2) . ? C8 H8 0.9300 . ? C8 C9 1.378(3) . ? C9 H9 0.9300 . ? C9 C10 1.379(3) . ? C10 H10 0.9300 . ? C10 C11 1.373(3) . ? C11 H11 0.9300 . ? C11 C12 1.372(3) . ? C12 H12 0.9300 . ? C13 C14 1.390(2) . ? C13 C18 1.388(2) . ? C14 H14 0.9300 . ? C14 C15 1.379(2) . ? C15 H15 0.9300 . ? C15 C16 1.397(2) . ? C16 C17 1.392(2) . ? C16 C19 1.482(2) . ? C17 H17 0.9300 . ? C17 C18 1.382(2) . ? C18 H18 0.9300 . ? C19 C20 1.403(2) . ? C19 C24 1.391(2) . ? C20 H20 0.9300 . ? C20 C21 1.374(2) . ? C21 H21 0.9300 . ? C21 C22 1.390(2) . ? C22 C23 1.404(2) . ? C23 C23 1.459(3) 2_656 ? C23 C24 1.393(2) . ? C24 H24 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 S1 C22 C23 C23 -1.6(2) . . . 2_656 ? S1 C22 C23 C24 178.95(12) . . . . ? N1 C1 C2 C3 178.54(16) . . . . ? N1 C1 C6 C5 -179.80(16) . . . . ? N1 C7 C8 C9 -179.51(17) . . . . ? N1 C7 C12 C11 178.03(17) . . . . ? N1 C13 C14 C15 178.91(14) . . . . ? N1 C13 C18 C17 -179.93(14) . . . . ? C1 N1 C7 C8 137.02(17) . . . . ? C1 N1 C7 C12 -42.5(2) . . . . ? C1 N1 C13 C14 -42.3(2) . . . . ? C1 N1 C13 C18 138.11(16) . . . . ? C1 C2 C3 C4 1.1(3) . . . . ? C2 C1 C6 C5 -0.2(3) . . . . ? C2 C3 C4 C5 0.0(3) . . . . ? C3 C4 C5 C6 -1.3(3) . . . . ? C4 C5 C6 C1 1.4(3) . . . . ? C6 C1 C2 C3 -1.0(3) . . . . ? C7 N1 C1 C2 149.33(16) . . . . ? C7 N1 C1 C6 -31.1(2) . . . . ? C7 N1 C13 C14 126.26(17) . . . . ? C7 N1 C13 C18 -53.4(2) . . . . ? C7 C8 C9 C10 1.1(3) . . . . ? C8 C7 C12 C11 -1.5(3) . . . . ? C8 C9 C10 C11 -0.9(3) . . . . ? C9 C10 C11 C12 -0.6(3) . . . . ? C10 C11 C12 C7 1.8(3) . . . . ? C12 C7 C8 C9 0.1(3) . . . . ? C13 N1 C1 C2 -42.2(2) . . . . ? C13 N1 C1 C6 137.34(18) . . . . ? C13 N1 C7 C8 -31.3(2) . . . . ? C13 N1 C7 C12 149.10(17) . . . . ? C13 C14 C15 C16 1.1(2) . . . . ? C14 C13 C18 C17 0.4(2) . . . . ? C14 C15 C16 C17 0.2(2) . . . . ? C14 C15 C16 C19 -178.29(15) . . . . ? C15 C16 C17 C18 -1.2(2) . . . . ? C15 C16 C19 C20 36.0(2) . . . . ? C15 C16 C19 C24 -142.63(17) . . . . ? C16 C17 C18 C13 0.9(2) . . . . ? C16 C19 C20 C21 -179.58(16) . . . . ? C16 C19 C24 C23 176.61(15) . . . . ? C17 C16 C19 C20 -142.38(17) . . . . ? C17 C16 C19 C24 39.0(2) . . . . ? C18 C13 C14 C15 -1.5(2) . . . . ? C19 C16 C17 C18 177.22(14) . . . . ? C19 C20 C21 C22 2.3(3) . . . . ? C20 C19 C24 C23 -2.1(2) . . . . ? C20 C21 C22 S1 178.09(14) . . . . ? C20 C21 C22 C23 -0.9(3) . . . . ? C21 C22 C23 C23 177.52(18) . . . 2_656 ? C21 C22 C23 C24 -2.0(2) . . . . ? C22 S1 C22 C21 -178.4(2) 2_656 . . . ? C22 S1 C22 C23 0.59(8) 2_656 . . . ? C22 C23 C24 C19 3.4(2) . . . . ? C23 C23 C24 C19 -175.9(2) 2_656 . . . ? C24 C19 C20 C21 -0.9(3) . . . . ?