#------------------------------------------------------------------------------ #$Date: 2024-08-01 01:14:48 +0300 (Thu, 01 Aug 2024) $ #$Revision: 293605 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572219.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_1572219 loop_ _publ_author_name 'Cutillas-Font, Guillermo' 'Pastor, Aurelia' 'Alajarin, Mateo' 'Martinez-Cuezva, Alberto' 'Marin-Luna, Marta' 'Batanero, Belen' 'Berna, Jose' _publ_section_title ; Mechanical Insulation of Aza-Pechmann Dyes within [2]Rotaxanes ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC03657C _journal_year 2024 _chemical_formula_moiety '2(C H Cl3), C24 H26 N2 O2 S2, C32 H28 N4 O4' _chemical_formula_sum 'C58 H56 Cl6 N6 O6 S2' _chemical_formula_weight 1209.90 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_date 2022-03-17 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2024-02-26 deposited with the CCDC. 2024-07-30 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.355(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.1581(8) _cell_length_b 15.8205(13) _cell_length_c 18.1159(15) _cell_measurement_reflns_used 9882 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 28.292 _cell_measurement_theta_min 2.248 _cell_volume 2911.3(4) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _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 'SHELXS (Sheldrick, 2008)' _diffrn_ambient_temperature 100.0 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 QUEST PHOTON II CMOS' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0617 _diffrn_reflns_av_unetI/netI 0.0336 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 51878 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.370 _diffrn_reflns_theta_min 1.709 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.422 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6760 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0807 before and 0.0717 after correction. The Ratio of minimum to maximum transmission is 0.9065. The \l/2 correction factor is Not present. ; _exptl_crystal_colour blue _exptl_crystal_colour_primary blue _exptl_crystal_density_diffrn 1.380 _exptl_crystal_description block _exptl_crystal_F_000 1256 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.068 _refine_diff_density_min -0.521 _refine_diff_density_rms 0.072 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 361 _refine_ls_number_reflns 5950 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.080 _refine_ls_R_factor_all 0.0774 _refine_ls_R_factor_gt 0.0519 _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^)+(0.0665P)^2^+3.7283P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1296 _refine_ls_wR_factor_ref 0.1547 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4412 _reflns_number_total 5950 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc03657c2.cif _cod_data_source_block ii_gcf_69_pentano_0msp _cod_database_code 1572219 _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 0.979 _shelx_estimated_absorpt_t_min 0.967 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C1S(H1S) 2.b Secondary CH2 refined with riding coordinates: C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C19(H19A,H19B), C28(H28A,H28B) 2.c Aromatic/amide H refined with riding coordinates: C4(H4), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C26(H26) 2.d Idealised Me refined as rotating group: C12(H12A,H12B,H12C) ; _shelx_res_file ; TITL ii_gcf_69_pentano_0msp_a.res in P2(1)/c ii_gcf_69_pentano_0msp.res created by SHELXL-2018/3 at 21:49:33 on 17-Mar-2022 REM Old TITL II_GCF_69_pentano_0msp in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.158, Rweak 0.004, Alpha 0.015 REM 0.402 for 232 systematic absences, Orientation as input REM Formula found by SHELXT: C29 N3 O3 S4 CELL 0.71073 10.1581 15.8205 18.1159 90 90.355 90 ZERR 2 0.0008 0.0013 0.0015 0 0.003 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl N O S UNIT 116 112 12 12 12 4 EQIV $1 1-X,1-Y,1-Z EQIV $2 1-X,-0.5+Y,0.5-Z L.S. 4 PLAN 5 SIZE 0.05 0.07 0.08 TEMP -173.15 CONF HTAB N2 O1_$1 HTAB N3 O1_$1 HTAB C1S O3_$2 BOND list 4 MORE -1 BOND $H fmap 2 53 acta OMIT 0 0 2 OMIT -1 0 4 REM REM REM WGHT 0.066500 3.728300 FVAR 0.42862 CL1S 3 0.785334 0.090400 0.368481 11.00000 0.03664 0.05225 = 0.05962 -0.01191 0.00839 -0.00421 CL2S 3 0.622212 0.089827 0.498410 11.00000 0.06352 0.04061 = 0.03224 -0.00534 -0.00115 0.00663 CL3S 3 0.506524 0.125963 0.355494 11.00000 0.04509 0.04971 = 0.04264 0.00429 -0.00218 0.01330 S1 6 0.740925 0.702339 0.280037 11.00000 0.05177 0.03562 = 0.03556 0.01136 0.01296 -0.00162 O1 5 0.478164 0.657723 0.549396 11.00000 0.02867 0.02398 = 0.02669 -0.00235 0.00613 0.00242 O2 5 1.003872 0.291358 0.395278 11.00000 0.02433 0.04085 = 0.03517 -0.00329 0.00203 0.00762 O3 5 0.440788 0.403740 0.174188 11.00000 0.04501 0.03020 = 0.02975 -0.00047 -0.00938 0.00427 N1 4 0.604350 0.660449 0.444023 11.00000 0.02600 0.01980 = 0.02316 0.00169 0.00410 -0.00075 N2 4 0.801910 0.301664 0.447452 11.00000 0.02608 0.03192 = 0.02392 -0.00196 0.00230 0.00714 H2 2 0.723787 0.318213 0.440180 11.00000 0.04506 N3 4 0.420575 0.390256 0.298074 11.00000 0.02971 0.03790 = 0.02764 -0.00811 -0.00473 0.00814 H3 2 0.458145 0.379899 0.341192 11.00000 0.03492 C1 1 0.535308 0.529359 0.480705 11.00000 0.02165 0.02292 = 0.02129 0.00088 0.00062 -0.00021 C1S 1 0.628024 0.067693 0.403007 11.00000 0.03663 0.02982 = 0.03225 -0.00463 -0.00039 0.00199 AFIX 13 H1S 2 0.610025 0.006120 0.395605 11.00000 -1.20000 AFIX 0 C2 1 0.531754 0.621301 0.497207 11.00000 0.02147 0.02291 = 0.02240 0.00100 0.00009 0.00031 C3 1 0.661911 0.598701 0.398217 11.00000 0.02218 0.02253 = 0.02407 0.00041 0.00156 0.00154 C4 1 0.621495 0.520254 0.419154 11.00000 0.02354 0.02189 = 0.02189 -0.00040 0.00384 0.00021 AFIX 43 H4 2 0.646309 0.468420 0.396717 11.00000 -1.20000 AFIX 0 C5 1 0.753889 0.617756 0.339500 11.00000 0.03017 0.02509 = 0.02680 0.00028 0.00693 -0.00477 C6 1 0.858547 0.567993 0.321538 11.00000 0.04687 0.03765 = 0.04924 0.00820 0.02381 0.00685 AFIX 43 H6 2 0.881548 0.517801 0.347354 11.00000 -1.20000 AFIX 0 C7 1 0.929598 0.599519 0.259825 11.00000 0.05624 0.05206 = 0.06703 0.00229 0.03941 0.00284 AFIX 43 H7 2 1.006649 0.573617 0.240812 11.00000 -1.20000 AFIX 0 C8 1 0.875518 0.669862 0.231581 11.00000 0.07161 0.04498 = 0.03944 -0.00089 0.02980 -0.01957 AFIX 43 H8 2 0.908346 0.698409 0.189391 11.00000 -1.20000 AFIX 0 C9 1 0.630711 0.751565 0.446274 11.00000 0.03286 0.01917 = 0.03261 0.00262 0.00398 0.00132 AFIX 23 H9A 2 0.559680 0.779616 0.474311 11.00000 -1.20000 H9B 2 0.628048 0.773926 0.395247 11.00000 -1.20000 AFIX 0 C10 1 0.759905 0.774187 0.480503 11.00000 0.04616 0.03182 = 0.06695 -0.00268 -0.01653 -0.00626 AFIX 23 H10A 2 0.832024 0.747491 0.452335 11.00000 -1.20000 H10B 2 0.763661 0.752509 0.531737 11.00000 -1.20000 AFIX 0 C11 1 0.778322 0.870473 0.480911 11.00000 0.05601 0.03631 = 0.07624 -0.00797 -0.00019 -0.01119 AFIX 23 H11A 2 0.776421 0.890756 0.429218 11.00000 -1.20000 H11B 2 0.702465 0.896225 0.506561 11.00000 -1.20000 AFIX 0 C12 1 0.899485 0.900948 0.516000 11.00000 0.09738 0.04831 = 0.11739 0.00700 -0.04629 -0.01810 AFIX 137 H12A 2 0.903646 0.880648 0.567070 11.00000 -1.50000 H12B 2 0.900244 0.962890 0.515660 11.00000 -1.50000 H12C 2 0.975703 0.879715 0.488767 11.00000 -1.50000 AFIX 0 C13 1 0.857558 0.447215 0.549663 11.00000 0.03063 0.03593 = 0.03077 -0.00132 0.00667 0.00038 AFIX 43 H13 2 0.911541 0.452407 0.507270 11.00000 -1.20000 AFIX 0 C14 1 0.828503 0.518905 0.590961 11.00000 0.02928 0.02978 = 0.03693 -0.00199 0.00052 0.00078 AFIX 43 H14 2 0.863257 0.572233 0.576894 11.00000 -1.20000 AFIX 0 C15 1 0.748587 0.512601 0.652858 11.00000 0.02650 0.03448 = 0.02960 -0.00684 -0.00539 0.00515 C16 1 0.697123 0.433944 0.671416 11.00000 0.03557 0.03868 = 0.02445 -0.00321 0.00294 0.00226 AFIX 43 H16 2 0.640432 0.428944 0.712697 11.00000 -1.20000 AFIX 0 C17 1 0.727795 0.362758 0.630220 11.00000 0.03614 0.03028 = 0.02973 0.00096 0.00338 0.00057 AFIX 43 H17 2 0.692593 0.309436 0.643954 11.00000 -1.20000 AFIX 0 C18 1 0.809438 0.368488 0.569067 11.00000 0.02584 0.02998 = 0.02421 -0.00162 -0.00324 0.00510 C19 1 0.844360 0.291061 0.523673 11.00000 0.03121 0.03161 = 0.02717 -0.00036 -0.00104 0.00563 AFIX 23 H19A 2 0.940761 0.281995 0.525393 11.00000 -1.20000 H19B 2 0.801282 0.240591 0.544978 11.00000 -1.20000 AFIX 0 C20 1 0.884528 0.304052 0.389341 11.00000 0.02957 0.02301 = 0.02966 -0.00419 0.00060 0.00314 C21 1 0.823947 0.329140 0.316795 11.00000 0.03045 0.02562 = 0.02653 -0.00418 0.00355 0.00176 C22 1 0.906384 0.355231 0.260178 11.00000 0.03114 0.04963 = 0.03346 -0.00138 0.00735 0.00147 AFIX 43 H22 2 0.999057 0.349589 0.265549 11.00000 -1.20000 AFIX 0 C23 1 0.853815 0.389566 0.195686 11.00000 0.04539 0.06326 = 0.03023 0.00705 0.00945 -0.00146 AFIX 43 H23 2 0.910538 0.406179 0.156795 11.00000 -1.20000 AFIX 0 C24 1 0.719069 0.399544 0.188126 11.00000 0.04347 0.04583 = 0.02517 0.00374 0.00114 -0.00008 AFIX 43 H24 2 0.683842 0.425119 0.144864 11.00000 -1.20000 AFIX 0 C25 1 0.635352 0.372445 0.243287 11.00000 0.03539 0.02575 = 0.02421 -0.00663 -0.00049 0.00291 C26 1 0.688060 0.334678 0.306157 11.00000 0.02937 0.02256 = 0.02454 -0.00377 0.00420 0.00314 AFIX 43 H26 2 0.630644 0.312290 0.342444 11.00000 -1.20000 AFIX 0 C27 1 0.490329 0.389361 0.235253 11.00000 0.03821 0.02125 = 0.02728 -0.00400 -0.00498 0.00237 C28 1 0.280118 0.409851 0.301289 11.00000 0.02852 0.03814 = 0.03704 -0.01182 -0.00629 0.00637 AFIX 23 H28A 2 0.232751 0.360907 0.322434 11.00000 -1.20000 H28B 2 0.246339 0.418891 0.250523 11.00000 -1.20000 AFIX 0 HKLF 4 REM ii_gcf_69_pentano_0msp_a.res in P2(1)/c REM wR2 = 0.1547, GooF = S = 1.080, Restrained GooF = 1.080 for all data REM R1 = 0.0519 for 4412 Fo > 4sig(Fo) and 0.0774 for all 5950 data REM 361 parameters refined using 0 restraints END WGHT 0.0665 3.7282 REM Highest difference peak 1.068, deepest hole -0.521, 1-sigma level 0.072 Q1 1 0.8653 0.8809 0.4350 11.00000 0.05 1.07 Q2 1 0.8122 0.8448 0.5186 11.00000 0.05 0.51 Q3 1 0.7987 0.8933 0.5356 11.00000 0.05 0.37 Q4 1 0.8651 0.6039 0.2236 11.00000 0.05 0.33 Q5 1 0.7244 0.6435 0.3171 11.00000 0.05 0.25 ; _shelx_res_checksum 27124 _shelx_hkl_file ; -1 0 0 3566.14 149.19 -2 0 0 3030.10 129.89 -2 0 0 3140.99 129.89 2 0 0 3147.08 129.89 2 0 0 3049.69 130.09 -2 0 0 2961.70 128.89 2 0 0 3005.30 128.89 -3 0 0 2961.10 125.49 3 0 0 2942.81 125.49 3 0 0 2920.61 125.19 -3 0 0 2965.90 125.19 -3 0 0 2807.12 123.79 3 0 0 2866.91 123.79 4 0 0 252.37 15.80 4 0 0 275.87 14.80 4 0 0 263.77 16.90 -4 0 0 267.57 14.90 -4 0 0 260.27 16.10 -4 0 0 270.87 16.50 -5 0 0 23.80 5.10 5 0 0 24.80 4.60 -5 0 0 40.90 5.80 -5 0 0 25.10 4.90 5 0 0 24.90 5.80 5 0 0 24.00 4.80 -6 0 0 39.10 6.70 -6 0 0 47.70 6.70 6 0 0 54.59 6.40 6 0 0 45.30 8.00 7 0 0 217.88 18.80 -7 0 0 220.98 15.10 7 0 0 226.28 17.10 -7 0 0 241.58 18.20 7 0 0 220.78 14.70 -7 0 0 213.68 17.70 8 0 0 1082.19 58.49 -8 0 0 1175.88 62.39 -8 0 0 1132.89 54.09 8 0 0 1134.09 54.09 -9 0 0 145.99 15.10 -9 0 0 98.29 10.90 9 0 0 111.39 10.60 9 0 0 151.08 17.70 -10 0 0 43.00 6.40 10 0 0 50.59 7.50 10 0 0 35.10 9.80 -10 0 0 32.60 7.90 11 0 0 5.60 6.20 -11 0 0 15.80 5.40 11 0 0 12.10 7.30 11 0 0 20.90 5.10 12 0 0 3.30 5.40 12 0 0 4.30 3.70 12 0 0 3.60 8.50 -1 -1 0 75.99 4.90 -1 -1 0 78.19 5.30 1 -1 0 79.49 4.60 1 -1 0 88.29 5.20 -1 -1 0 83.39 5.30 1 -1 0 88.69 4.90 1 -1 0 85.49 4.90 -1 1 0 84.79 4.70 -1 1 0 95.09 5.10 -1 1 0 87.49 4.80 -1 1 0 90.09 5.40 1 1 0 82.59 5.40 1 1 0 73.39 4.70 1 1 0 80.69 5.30 1 1 0 83.79 5.20 -2 -1 0 622.84 30.30 2 -1 0 673.43 29.90 -2 -1 0 584.64 28.00 2 -1 0 710.43 30.20 2 -1 0 642.54 28.50 -2 -1 0 641.44 28.70 -2 -1 0 675.03 30.50 2 -1 0 653.13 29.70 2 1 0 579.64 28.00 -2 1 0 679.73 30.10 2 1 0 683.23 31.70 -2 1 0 708.73 30.00 2 1 0 649.14 30.30 -2 1 0 685.53 29.90 2 1 0 641.34 28.60 -2 1 0 636.84 28.50 3 -1 0 0.60 2.60 3 -1 0 0.60 2.20 -3 -1 0 1.80 2.30 -3 -1 0 -0.70 1.50 3 -1 0 0.40 1.40 -3 1 0 -0.50 1.90 -3 1 0 0.30 2.20 3 1 0 -1.10 1.40 -3 1 0 -0.80 2.10 3 1 0 8.70 3.20 3 1 0 -0.50 1.70 -4 -1 0 45.70 4.70 4 -1 0 39.60 5.50 -4 -1 0 49.20 7.20 -4 -1 0 41.10 6.20 4 -1 0 38.40 6.20 4 -1 0 41.30 5.70 -4 1 0 46.30 6.30 4 1 0 38.10 4.30 -4 1 0 46.90 5.90 4 1 0 46.00 6.20 -4 1 0 49.30 6.60 4 1 0 34.80 6.00 5 -1 0 1303.97 61.49 -5 -1 0 1261.37 61.59 -5 -1 0 1287.07 57.89 -5 -1 0 1301.37 61.49 5 -1 0 1282.67 60.49 5 -1 0 1323.07 59.99 5 1 0 1266.77 57.79 -5 1 0 1320.17 61.29 -5 1 0 1317.77 61.09 5 1 0 1323.77 61.39 5 1 0 1313.37 62.29 -5 1 0 1362.06 60.09 -6 -1 0 60.69 8.60 6 -1 0 55.59 7.00 6 -1 0 45.70 8.20 -6 -1 0 60.29 8.40 6 -1 0 59.19 7.70 -6 -1 0 57.59 6.10 6 1 0 59.29 8.20 6 1 0 73.39 10.40 6 1 0 57.69 6.00 -6 1 0 49.30 7.20 -6 1 0 49.70 7.90 -6 1 0 64.89 8.40 7 -1 0 440.16 25.30 -7 -1 0 437.06 23.50 7 -1 0 415.46 27.90 -7 -1 0 445.36 27.40 7 -1 0 433.66 26.70 -7 1 0 461.15 27.30 -7 1 0 446.16 25.40 7 1 0 418.66 23.20 7 1 0 501.35 34.70 7 1 0 426.86 26.80 -7 1 0 488.35 28.50 -8 -1 0 33.90 7.50 8 -1 0 45.80 7.60 -8 -1 0 47.20 6.70 8 -1 0 47.00 9.40 -8 1 0 38.10 9.80 8 1 0 53.19 6.50 8 1 0 49.40 10.60 -8 1 0 48.10 8.40 9 -1 0 111.19 11.40 -9 -1 0 121.79 14.00 -9 -1 0 98.19 9.60 9 -1 0 103.59 15.40 9 1 0 103.69 9.30 9 1 0 123.29 14.20 -9 1 0 94.29 12.80 9 1 0 86.89 15.00 10 -1 0 11.00 7.80 -10 -1 0 13.30 4.80 -10 -1 0 18.10 5.90 10 -1 0 13.30 4.80 10 1 0 12.20 6.10 10 1 0 20.30 4.40 -10 1 0 14.40 5.70 -10 1 0 12.30 5.90 10 1 0 12.40 7.90 11 -1 0 141.09 15.00 -11 -1 0 143.49 12.70 11 -1 0 152.48 20.60 11 1 0 154.88 18.20 11 1 0 166.38 22.20 -11 1 0 176.58 18.50 11 1 0 155.08 12.40 12 -1 0 0.60 4.70 12 -1 0 -0.50 5.50 12 -1 0 -7.50 7.20 12 1 0 -9.90 6.40 12 1 0 2.10 2.90 -12 1 0 -0.70 4.80 12 1 0 -12.60 4.70 0 -2 0 26.20 2.50 0 -2 0 29.00 3.10 0 -2 0 31.80 3.60 0 -2 0 26.90 3.00 0 2 0 31.90 2.60 0 2 0 26.50 2.80 0 2 0 29.30 3.20 0 2 0 32.60 3.50 -1 -2 0 895.51 40.60 1 -2 0 949.51 39.70 1 -2 0 987.80 40.70 -1 -2 0 882.51 40.70 1 -2 0 979.60 40.70 -1 -2 0 926.21 41.20 -1 -2 0 821.22 39.30 1 -2 0 944.31 41.40 -1 2 0 1006.80 39.80 1 2 0 854.91 41.10 -1 2 0 972.20 41.40 1 2 0 841.02 39.40 1 2 0 869.41 40.50 1 2 0 913.81 40.90 -1 2 0 977.60 40.60 -1 2 0 1026.20 40.80 -2 -2 0 40.60 5.40 2 -2 0 42.50 5.10 2 -2 0 46.80 4.80 2 -2 0 44.90 4.80 2 -2 0 48.10 4.80 2 -2 0 41.80 4.50 2 2 0 42.90 5.80 -2 2 0 46.80 4.60 -2 2 0 41.10 4.30 -2 2 0 45.90 4.70 2 2 0 46.60 6.00 2 2 0 38.90 5.10 2 2 0 42.60 5.60 -2 2 0 53.59 5.80 3 -2 0 2.40 2.60 -3 -2 0 5.20 2.70 -3 -2 0 4.50 2.80 3 -2 0 5.70 1.90 3 -2 0 7.80 2.90 -3 -2 0 5.10 2.70 -3 -2 0 4.20 1.00 3 -2 0 3.10 2.00 3 2 0 5.00 2.00 -3 2 0 2.00 2.40 3 2 0 3.00 2.60 3 2 0 3.00 1.00 -3 2 0 3.30 2.50 3 2 0 5.50 2.40 3 2 0 2.50 2.50 -3 2 0 2.60 1.60 -3 2 0 1.30 2.20 -4 -2 0 502.55 28.00 -4 -2 0 513.45 25.10 -4 -2 0 544.95 28.10 4 -2 0 546.55 27.40 -4 -2 0 493.15 23.50 4 -2 0 562.64 27.60 4 -2 0 528.65 26.90 -4 2 0 544.25 27.20 4 2 0 512.65 24.70 -4 2 0 580.24 28.00 -4 2 0 536.55 24.60 4 2 0 543.05 27.90 4 2 0 498.95 28.20 4 2 0 537.05 28.20 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956.90 41.40 -2 3 0 1026.30 43.10 3 -3 0 982.70 43.20 -3 -3 0 904.41 43.00 -3 -3 0 893.31 44.80 3 -3 0 1049.49 45.70 3 -3 0 917.51 43.90 3 -3 0 952.70 43.70 3 -3 0 1054.19 45.50 -3 3 0 951.80 42.70 3 3 0 917.61 44.90 3 3 0 962.50 45.40 -3 3 0 981.90 44.10 -3 3 0 1021.80 45.30 3 3 0 896.61 44.60 3 3 0 854.01 42.50 4 -3 0 98.99 9.20 4 -3 0 82.89 7.10 4 -3 0 88.49 8.20 -4 -3 0 100.89 10.00 -4 -3 0 89.79 9.60 4 -3 0 112.49 9.40 4 -3 0 87.99 9.10 4 3 0 106.09 10.90 4 3 0 79.19 8.80 4 3 0 90.49 9.60 -4 3 0 70.29 6.80 -4 3 0 84.49 9.30 -4 3 0 85.29 8.30 -4 3 0 87.19 8.40 5 -3 0 244.08 15.80 5 -3 0 237.98 16.50 -5 -3 0 297.67 16.10 5 -3 0 242.58 16.70 -5 -3 0 233.68 17.20 5 -3 0 242.48 16.40 -5 3 0 256.67 17.30 -5 3 0 239.38 15.90 -5 3 0 253.97 16.60 5 3 0 219.08 13.60 5 3 0 218.98 17.00 5 3 0 220.48 16.20 -5 3 0 272.37 16.00 5 3 0 221.78 17.80 -5 3 0 239.78 13.60 6 -3 0 898.01 45.10 -6 -3 0 869.11 38.80 6 -3 0 874.81 44.20 6 -3 0 913.41 45.00 6 -3 0 943.31 45.60 -6 -3 0 861.31 46.20 6 3 0 906.71 47.00 -6 3 0 967.00 45.80 -6 3 0 924.71 44.70 -6 3 0 938.51 45.30 6 3 0 836.72 45.40 6 3 0 922.31 46.50 6 3 0 811.92 40.60 6 3 0 824.12 38.80 7 -3 0 294.77 20.40 -7 -3 0 271.57 13.80 7 -3 0 294.17 19.70 7 -3 0 253.77 19.40 7 -3 0 268.37 18.70 7 3 0 250.37 19.50 7 3 0 258.07 13.70 7 3 0 295.17 22.90 7 3 0 277.37 20.70 -7 3 0 285.17 19.60 -7 3 0 267.27 19.20 8 -3 0 -2.10 3.10 -8 -3 0 -2.30 1.20 8 -3 0 -1.30 2.90 8 -3 0 5.60 4.70 -8 3 0 -7.90 3.70 8 3 0 -0.50 4.30 -8 3 0 2.50 3.20 8 3 0 -5.30 2.60 -9 -3 0 32.00 4.40 9 -3 0 25.90 8.10 -9 3 0 25.90 6.70 9 3 0 31.50 8.20 9 3 0 34.40 9.80 9 3 0 27.90 4.10 10 -3 0 25.20 9.30 10 -3 0 33.50 7.80 10 3 0 29.30 4.00 10 3 0 21.70 7.40 -10 3 0 15.10 5.90 10 3 0 17.30 8.60 11 -3 0 78.69 14.50 11 -3 0 92.09 12.50 -11 3 0 102.49 14.50 11 3 0 81.69 14.00 12 -3 0 -0.80 3.90 -12 3 0 2.10 5.40 12 3 0 -7.50 5.70 12 3 0 -2.10 7.60 -1 -4 0 2636.24 113.79 -1 -4 0 2630.74 114.69 1 -4 0 2682.23 115.79 1 -4 0 2753.12 114.79 -1 -4 0 2515.55 113.39 1 -4 0 2690.73 115.29 -1 -4 0 2604.84 115.09 1 4 0 2744.63 114.89 -1 4 0 2794.42 114.59 -1 4 0 2714.13 114.69 -1 4 0 2641.74 115.29 1 4 0 2706.33 115.29 1 4 0 2519.05 113.29 2 -4 0 381.96 19.80 2 -4 0 406.86 21.20 -2 -4 0 375.76 20.60 2 -4 0 403.66 19.70 -2 -4 0 347.87 19.70 2 -4 0 408.56 18.00 -2 -4 0 349.57 19.90 -2 -4 0 350.36 17.20 -2 4 0 378.46 19.60 2 4 0 347.47 17.30 -2 4 0 386.26 19.70 2 4 0 377.06 20.90 2 4 0 374.26 20.30 -2 4 0 432.56 21.60 2 4 0 357.46 19.80 -3 -4 0 968.70 45.60 3 -4 0 942.41 43.30 3 -4 0 967.40 43.90 -3 -4 0 891.11 43.40 3 -4 0 987.00 45.70 3 -4 0 942.91 42.60 3 -4 0 980.90 43.60 -3 -4 0 932.51 45.00 -3 4 0 940.01 43.20 -3 4 0 1031.40 44.40 3 4 0 892.51 43.30 3 4 0 853.01 45.10 3 4 0 891.81 45.00 -3 4 0 1029.00 46.00 3 4 0 905.31 44.90 -4 -4 0 169.78 13.90 4 -4 0 224.48 13.70 4 -4 0 226.98 13.90 -4 -4 0 195.48 15.10 4 -4 0 231.08 15.90 4 -4 0 213.98 13.80 4 -4 0 206.48 13.00 4 4 0 210.28 13.40 4 4 0 211.28 15.60 4 4 0 214.58 15.20 -4 4 0 217.98 14.40 -4 4 0 209.48 12.90 -4 4 0 231.58 16.00 4 4 0 201.88 16.00 5 -4 0 411.56 22.50 -5 -4 0 369.36 25.80 5 -4 0 408.46 22.70 5 -4 0 378.46 22.20 -5 -4 0 380.86 21.50 5 -4 0 442.06 24.60 5 -4 0 399.96 20.90 5 4 0 368.26 20.80 5 4 0 407.76 25.40 -5 4 0 438.26 23.60 -5 4 0 372.36 20.40 -5 4 0 431.86 24.80 5 4 0 409.46 25.00 5 4 0 366.66 23.70 6 -4 0 18.50 5.60 6 -4 0 11.10 4.60 6 -4 0 17.90 5.00 6 -4 0 15.90 4.50 -6 -4 0 10.90 4.20 -6 -4 0 10.30 4.80 6 4 0 4.90 3.50 6 4 0 15.00 3.60 -6 4 0 12.40 3.10 -6 4 0 7.70 4.80 6 4 0 17.90 5.50 -6 4 0 14.80 3.60 -6 4 0 14.20 4.20 6 4 0 19.50 6.80 7 -4 0 356.56 24.00 7 -4 0 401.16 25.10 7 -4 0 415.36 24.40 7 -4 0 388.26 25.40 -7 -4 0 382.06 21.40 7 4 0 369.26 26.40 7 4 0 394.26 27.70 -7 4 0 433.16 25.50 -7 4 0 412.26 25.90 7 4 0 338.27 20.40 8 -4 0 0.60 3.50 8 -4 0 6.20 4.60 -8 4 0 0.60 3.40 8 4 0 1.40 3.70 8 4 0 6.30 6.40 9 -4 0 4.70 3.90 9 -4 0 6.70 5.40 9 4 0 19.60 8.90 9 4 0 7.30 5.10 -9 4 0 4.30 4.40 10 -4 0 168.08 18.60 10 -4 0 136.89 15.80 10 4 0 136.49 17.00 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4.10 3 5 0 16.20 4.40 3 5 0 11.40 4.60 -3 5 0 12.20 4.30 -3 5 0 25.90 4.80 3 5 0 15.60 2.30 -3 5 0 14.20 3.70 4 -5 0 4.90 2.10 4 -5 0 -4.00 2.60 4 -5 0 -1.40 2.60 4 -5 0 2.00 2.30 4 -5 0 0.30 1.70 -4 -5 0 -5.50 3.20 -4 -5 0 2.50 2.70 4 5 0 5.00 3.90 4 5 0 0.40 3.10 -4 5 0 -2.80 3.40 4 5 0 -2.60 3.60 -4 5 0 2.10 2.50 -4 5 0 6.70 2.80 4 5 0 3.00 2.80 -5 -5 0 13.70 5.20 5 -5 0 10.40 4.60 -5 -5 0 8.30 4.50 5 -5 0 8.00 3.50 5 -5 0 14.80 3.70 5 -5 0 15.80 4.20 5 -5 0 6.90 3.00 5 5 0 13.20 4.30 -5 5 0 13.20 3.50 -5 5 0 4.80 4.20 5 5 0 8.90 3.60 5 5 0 7.70 3.70 -5 5 0 12.20 3.90 5 5 0 4.80 4.60 6 -5 0 145.09 12.70 6 -5 0 179.48 15.60 6 -5 0 168.38 13.30 6 -5 0 166.88 11.90 -6 -5 0 187.88 13.30 -6 -5 0 155.48 16.80 6 5 0 174.78 17.90 6 5 0 173.38 15.60 -6 5 0 162.18 11.60 6 5 0 147.49 11.80 -6 5 0 169.68 13.90 -6 5 0 176.28 15.60 6 5 0 149.29 14.10 7 -5 0 136.19 14.00 7 -5 0 130.69 12.60 -7 -5 0 121.89 11.60 7 -5 0 136.99 13.30 7 -5 0 138.99 12.20 -7 5 0 136.39 10.50 7 5 0 132.39 14.30 -7 5 0 128.49 14.50 -7 5 0 132.99 13.40 -7 5 0 130.69 10.30 7 5 0 138.69 16.40 7 5 0 125.39 10.20 8 -5 0 30.60 8.30 8 -5 0 29.00 7.60 -8 -5 0 33.60 6.00 8 5 0 18.30 4.20 8 5 0 25.70 7.20 8 5 0 23.90 8.30 9 -5 0 24.20 7.60 9 -5 0 22.70 7.50 9 5 0 18.10 8.50 9 5 0 18.10 6.70 -9 5 0 26.50 6.90 10 -5 0 130.99 16.90 10 -5 0 150.18 17.00 10 5 0 162.78 21.80 10 5 0 143.59 17.80 -10 5 0 136.49 16.00 11 -5 0 -5.70 5.40 11 -5 0 -0.50 4.80 -11 5 0 -2.20 3.70 11 5 0 7.60 8.60 11 5 0 5.80 6.20 12 -5 0 19.60 7.00 12 -5 0 9.70 7.90 12 5 0 9.90 7.80 12 5 0 6.10 9.30 -12 5 0 0.80 5.30 0 -6 0 1638.14 74.39 0 -6 0 1655.73 71.59 0 -6 0 1534.45 73.79 0 -6 0 1698.63 74.79 0 6 0 1567.34 73.89 0 6 0 1674.53 74.69 0 6 0 1728.53 74.99 0 6 0 1727.43 71.59 -1 -6 0 161.58 10.90 1 -6 0 160.98 12.40 -1 -6 0 150.88 10.50 1 -6 0 167.58 12.60 1 -6 0 172.38 11.90 -1 -6 0 163.48 12.50 -1 -6 0 153.18 12.00 -1 6 0 155.58 12.30 1 6 0 179.48 13.20 1 6 0 148.19 12.30 -1 6 0 171.58 12.40 -1 6 0 166.88 11.90 1 6 0 179.08 11.50 1 6 0 138.39 10.40 2 -6 0 161.58 11.50 -2 -6 0 153.48 13.00 2 -6 0 152.08 12.80 -2 -6 0 171.98 12.30 2 -6 0 178.58 12.80 -2 -6 0 145.99 12.20 -2 6 0 173.98 12.10 2 6 0 157.48 13.60 2 6 0 157.08 10.20 2 6 0 183.08 12.80 -2 6 0 156.58 12.40 -2 6 0 140.09 12.30 2 6 0 165.78 13.10 -3 -6 0 287.57 19.40 -3 -6 0 329.47 19.80 -3 -6 0 279.27 14.70 3 -6 0 312.27 18.80 3 -6 0 320.17 18.30 -3 -6 0 299.07 19.00 3 -6 0 269.77 19.40 3 6 0 319.97 15.00 3 6 0 302.47 19.50 3 6 0 285.17 19.60 -3 6 0 312.87 18.40 3 6 0 294.67 19.90 4 -6 0 81.69 7.30 4 -6 0 76.89 6.90 -4 -6 0 63.29 9.40 -4 -6 0 86.09 9.70 4 -6 0 77.29 10.10 4 -6 0 81.39 8.50 -4 -6 0 60.59 9.30 4 -6 0 84.09 8.30 4 6 0 68.59 9.50 -4 6 0 73.79 8.60 4 6 0 81.49 10.20 4 6 0 66.59 8.80 4 6 0 64.99 9.70 -4 6 0 84.09 8.60 -4 6 0 73.79 9.70 5 -6 0 165.68 12.00 5 -6 0 169.08 11.90 -5 -6 0 129.89 13.20 5 -6 0 155.48 12.30 5 -6 0 160.98 14.20 5 -6 0 153.28 11.30 -5 -6 0 150.58 12.80 -5 6 0 169.28 13.10 5 6 0 158.98 15.30 -5 6 0 160.28 12.00 5 6 0 159.68 14.70 5 6 0 136.09 12.00 -5 6 0 164.08 14.80 5 6 0 122.79 12.80 6 -6 0 21.90 5.20 6 -6 0 28.80 6.00 -6 -6 0 31.60 6.50 6 -6 0 33.30 5.60 6 -6 0 33.70 6.20 6 -6 0 31.00 7.50 6 6 0 27.70 5.50 6 6 0 29.90 8.50 -6 6 0 29.80 6.00 -6 6 0 38.10 6.20 -6 6 0 22.20 7.30 6 6 0 29.30 8.50 7 -6 0 89.49 8.80 7 -6 0 82.39 11.60 -7 -6 0 63.79 9.00 7 -6 0 83.99 9.50 -7 6 0 105.49 11.70 7 6 0 67.29 11.00 7 6 0 75.19 12.70 -8 -6 0 3.30 4.00 8 -6 0 0.90 3.60 8 -6 0 6.00 4.60 8 -6 0 2.20 4.00 -8 6 0 6.10 3.00 8 6 0 6.00 7.10 -8 6 0 4.40 4.00 8 6 0 6.70 2.80 8 6 0 6.00 5.20 9 -6 0 26.30 7.60 9 -6 0 31.60 7.90 9 6 0 36.40 10.10 9 6 0 35.70 9.30 -9 6 0 31.90 7.70 9 6 0 23.60 4.60 10 -6 0 -1.20 4.30 10 -6 0 0.30 5.00 -10 6 0 -1.40 4.20 10 6 0 -1.40 6.50 10 6 0 -2.80 4.20 11 -6 0 7.60 5.40 11 -6 0 -0.10 6.40 -11 6 0 12.10 6.40 11 6 0 10.00 9.00 12 -6 0 12.20 9.50 12 -6 0 41.40 10.10 12 6 0 24.30 10.50 -12 6 0 45.50 9.90 12 6 0 7.00 9.40 0 -7 0 0.10 2.70 0 7 0 7.40 3.90 0 7 0 4.00 3.60 0 7 0 3.60 4.40 1 -7 0 0.80 2.30 -1 -7 0 0.50 4.30 -1 -7 0 1.10 2.50 -1 -7 0 2.00 2.70 -1 7 0 8.90 4.40 1 7 0 1.60 3.00 1 7 0 -0.30 3.10 2 -7 0 -2.20 3.60 2 -7 0 2.80 3.90 2 -7 0 8.20 3.60 -2 -7 0 12.40 4.20 -2 -7 0 17.30 5.60 2 7 0 24.40 5.60 -2 7 0 -3.40 4.10 2 7 0 22.50 6.30 -3 -7 0 189.38 13.90 3 -7 0 158.28 14.50 3 -7 0 183.98 14.10 -3 -7 0 175.68 14.30 -3 -7 0 160.28 14.40 3 -7 0 176.48 13.10 -3 -7 0 157.48 10.10 3 7 0 201.48 15.50 3 7 0 156.08 10.30 -3 7 0 195.38 13.70 -3 7 0 186.08 13.80 -3 7 0 157.68 14.00 3 7 0 159.98 14.50 4 -7 0 18.50 3.60 4 -7 0 16.10 4.80 -4 -7 0 10.80 5.00 -4 -7 0 11.00 4.80 4 -7 0 19.40 5.90 -4 -7 0 14.60 4.80 4 -7 0 19.20 4.50 4 7 0 14.90 5.10 4 7 0 14.00 5.40 4 7 0 14.90 2.20 -4 7 0 24.40 5.20 -4 7 0 27.80 5.80 4 7 0 17.70 5.30 -4 7 0 17.10 5.90 5 -7 0 22.30 4.70 -5 -7 0 29.50 6.80 -5 -7 0 27.80 6.30 5 -7 0 22.50 7.00 5 -7 0 24.40 5.80 5 -7 0 19.90 4.90 5 7 0 21.90 6.60 -5 7 0 18.90 6.80 5 7 0 24.20 5.90 -5 7 0 27.00 5.80 5 7 0 23.40 5.70 5 7 0 11.80 5.30 -5 7 0 23.30 5.90 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6 -4 14.70 3.30 3 6 -4 11.40 4.20 -3 6 4 17.00 4.60 2 -6 -4 1.90 2.10 -2 -6 4 6.10 3.10 -2 -6 4 3.20 3.00 2 -6 -4 0.60 3.00 2 -6 -4 1.30 2.80 -2 6 4 6.10 3.40 -2 6 4 2.60 3.00 2 6 -4 0.50 1.90 2 6 -4 -0.70 3.20 1 -6 -4 22.00 5.30 1 -6 -4 28.80 5.50 -1 -6 4 31.20 6.70 -1 -6 4 20.30 4.90 1 -6 -4 36.30 5.10 1 6 -4 23.30 5.50 1 6 -4 41.50 7.60 1 6 -4 25.90 4.80 0 -6 -4 22.40 4.30 0 -6 -4 12.50 4.50 0 -6 -4 19.80 5.00 0 6 4 19.20 5.00 0 6 4 19.70 4.00 0 6 4 21.50 4.80 1 -6 4 336.87 21.90 -1 -6 -4 370.66 21.00 -1 -6 -4 337.07 20.50 -1 -6 -4 392.76 22.50 1 -6 4 372.76 21.80 1 -6 4 359.36 23.10 1 -6 4 392.96 21.20 1 6 4 368.26 20.80 -1 6 -4 377.96 22.10 1 6 4 373.66 21.90 1 6 4 393.06 19.90 1 6 4 370.16 19.50 -1 6 -4 356.66 21.60 1 6 4 364.76 21.10 -1 6 -4 365.26 22.20 -1 6 -4 352.46 20.80 -2 -6 -4 259.87 16.50 -2 -6 -4 303.57 18.90 2 -6 4 298.87 19.40 2 -6 4 284.07 18.70 2 -6 4 270.57 19.80 2 6 4 287.77 18.20 2 6 4 250.77 16.30 2 6 4 299.57 19.00 2 6 4 247.28 17.20 -2 6 -4 284.37 18.80 -2 6 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6.50 10 7 -4 3.50 8.90 -10 7 4 0.00 3.50 -10 7 4 -0.40 4.40 10 7 -4 -0.70 6.20 9 -7 -4 43.70 10.10 9 -7 -4 45.10 6.70 9 7 -4 42.60 10.30 9 7 -4 56.59 13.60 -9 7 4 44.70 8.50 -9 7 4 51.99 8.10 -9 7 4 76.69 9.30 8 -7 -4 40.70 8.20 8 -7 -4 40.20 6.40 8 -7 -4 42.70 9.70 -8 -7 4 17.00 14.20 8 -7 -4 27.00 6.50 8 7 -4 35.10 9.20 -8 7 4 65.69 8.20 8 7 -4 35.60 10.70 -8 7 4 47.60 8.00 -8 7 4 36.10 6.40 7 -7 -4 321.87 20.30 7 -7 -4 287.47 19.30 7 -7 -4 313.87 23.90 -7 -7 4 317.27 24.50 7 -7 -4 319.47 19.40 -7 7 4 323.97 19.50 7 7 -4 326.87 26.40 -7 7 4 326.37 19.70 7 7 -4 257.77 20.20 -7 7 4 297.27 21.00 -7 7 4 288.87 20.10 7 7 -4 286.17 23.70 -6 -7 4 6.00 6.70 6 -7 -4 -0.10 3.10 6 -7 -4 6.40 4.70 6 -7 -4 6.70 4.20 6 -7 -4 -4.80 2.10 6 7 -4 -5.50 3.20 -6 7 4 1.40 2.40 -6 7 4 0.20 4.00 -6 7 4 -0.30 2.00 6 7 -4 0.50 3.30 6 7 -4 -7.20 5.70 -6 7 4 -0.30 2.20 -5 -7 4 136.19 14.20 5 -7 -4 173.68 11.90 -5 -7 4 156.88 8.80 5 -7 -4 148.79 13.90 -5 -7 4 200.48 18.70 5 -7 -4 189.38 24.60 -5 -7 4 154.98 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12 -4 16.80 7.30 0 -12 4 8.40 6.70 0 -12 4 7.40 4.80 0 -12 -4 1.60 4.70 0 -12 -4 -3.30 4.30 0 -12 -4 8.40 4.20 0 12 -4 -0.90 4.90 0 12 4 -2.30 2.40 0 12 -4 -4.60 4.40 -1 -12 -4 139.39 16.90 1 -12 4 132.09 17.80 1 -12 4 146.59 16.00 -1 -12 -4 139.69 14.80 -1 12 -4 198.48 14.80 -1 12 -4 180.58 18.10 1 12 4 140.89 13.60 1 12 4 153.58 15.70 -2 -12 -4 548.85 32.20 2 -12 4 565.24 35.50 2 -12 4 557.24 35.00 2 -12 4 525.75 29.70 -2 -12 -4 618.04 36.00 2 12 4 571.04 30.80 -2 12 -4 567.94 35.20 -2 12 -4 538.85 30.20 2 12 4 584.04 35.40 2 12 4 510.55 31.30 2 12 4 581.04 30.60 -3 -12 -4 135.89 15.40 -3 -12 -4 113.89 11.60 3 -12 4 82.19 14.10 3 -12 4 82.49 10.40 3 -12 4 100.19 14.50 3 12 4 125.59 15.10 3 12 4 98.49 10.40 -3 12 -4 101.39 11.20 -3 12 -4 91.19 13.40 3 12 4 121.89 12.90 -4 -12 -4 117.29 10.40 -4 -12 -4 82.39 12.90 -4 -12 -4 86.69 13.50 4 -12 4 95.59 14.50 4 -12 4 117.49 15.00 4 12 4 110.99 15.60 4 12 4 104.19 14.70 -4 12 -4 106.29 14.80 -4 12 -4 108.79 11.90 4 12 4 105.89 10.10 -5 -12 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34.20 12.70 8 13 -4 33.20 9.60 -8 13 4 43.60 8.20 -7 -13 4 1.20 6.90 7 -13 -4 5.10 5.20 -7 13 4 -1.50 3.00 7 13 -4 -0.80 9.50 6 -13 -4 30.10 9.10 6 -13 -4 27.80 9.00 -6 -13 4 28.50 9.70 6 13 -4 19.90 8.50 -6 13 4 18.30 5.70 6 13 -4 19.90 10.10 5 -13 -4 21.50 8.10 -5 -13 4 26.40 4.90 5 -13 -4 26.90 7.90 5 -13 -4 27.00 7.70 -5 -13 4 22.70 9.10 -5 13 4 27.20 7.00 5 13 -4 24.50 8.70 5 13 -4 15.20 8.80 5 13 -4 21.30 4.80 -4 -13 4 1.50 3.50 4 -13 -4 -0.60 4.70 4 -13 -4 9.80 4.90 4 -13 -4 -2.90 4.00 -4 -13 4 -3.30 6.00 -4 13 4 5.40 2.80 4 13 -4 8.40 7.40 4 13 -4 2.70 3.80 4 13 -4 1.40 4.60 3 -13 -4 137.89 17.10 -3 -13 4 133.49 13.20 3 -13 -4 118.89 13.20 3 -13 -4 131.89 16.50 -3 -13 4 162.38 19.70 3 13 -4 139.39 18.00 3 13 -4 119.19 14.70 3 13 -4 126.79 16.70 -3 13 4 157.48 14.40 -2 -13 4 797.62 43.30 2 -13 -4 786.92 46.70 2 -13 -4 855.51 47.40 -2 -13 4 766.82 46.70 -2 -13 4 801.12 43.30 2 13 -4 748.33 42.20 2 13 -4 789.12 43.80 2 13 -4 819.92 47.90 -1 -13 4 12.20 8.50 1 -13 -4 18.60 7.10 1 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11.20 6 -4 9 27.10 8.20 -6 -4 -9 37.20 8.40 6 4 9 51.49 7.10 6 4 9 34.20 6.70 -6 4 -9 45.50 9.60 -6 4 -9 45.80 10.10 6 4 9 65.19 11.60 6 4 9 47.00 7.90 7 -4 9 62.49 11.60 -7 -4 -9 52.59 10.90 7 -4 9 41.60 9.70 -7 4 -9 44.60 9.90 7 4 9 46.40 10.60 7 4 9 62.99 9.30 7 4 9 59.09 8.50 8 -4 9 7.00 7.20 8 -4 9 13.30 7.60 -8 -4 -9 26.80 7.80 -8 4 -9 11.30 6.50 8 4 9 25.20 6.40 8 4 9 34.90 9.80 8 4 9 17.20 7.10 -9 -4 -9 10.20 6.10 9 -4 9 3.80 6.40 9 -4 9 1.70 7.00 -9 4 -9 9.10 6.10 9 4 9 10.40 4.30 9 4 9 4.40 7.90 9 4 9 -4.20 4.40 10 -4 9 8.60 8.10 10 -4 9 21.20 9.40 -10 -4 -9 11.40 7.20 -10 4 -9 24.10 10.50 10 4 9 -1.50 7.10 10 4 9 3.80 5.60 10 4 9 13.30 4.60 11 -4 9 13.40 10.40 11 -4 9 10.10 7.80 -11 -4 -9 13.00 7.20 11 4 9 16.70 5.70 -11 4 -9 12.40 9.00 11 4 9 9.20 7.20 11 4 9 -2.30 7.60 -11 -5 9 20.00 12.10 -11 -5 9 69.19 6.70 11 -5 -9 48.40 12.20 11 -5 -9 76.69 13.60 11 -5 -9 51.79 7.30 11 5 -9 63.79 16.80 11 5 -9 57.59 11.40 -11 5 9 56.59 11.60 -10 -5 9 15.40 4.20 10 -5 -9 12.50 3.40 10 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9 45.20 12.00 4 -5 -9 43.00 6.90 -4 -5 9 44.00 6.90 4 -5 -9 39.90 8.00 -4 5 9 37.40 6.50 4 5 -9 49.30 8.10 4 5 -9 36.40 9.10 -3 -5 9 -0.60 4.10 -3 -5 9 1.30 2.80 -3 -5 9 0.10 2.70 3 -5 -9 -2.70 3.30 3 5 -9 7.00 3.50 -3 5 9 -0.80 3.10 -3 5 9 1.90 3.90 3 5 -9 -0.60 3.50 -3 5 9 -0.60 2.90 -3 5 9 3.10 2.80 -2 -5 9 22.20 6.30 -2 -5 9 13.50 4.30 2 -5 -9 19.20 5.80 -2 -5 9 17.80 5.80 -2 -5 9 14.30 4.90 2 -5 -9 22.00 4.60 -2 -5 9 19.10 5.20 -2 5 9 17.50 5.50 -2 5 9 15.50 4.10 -2 5 9 25.00 5.70 2 5 -9 14.30 4.30 2 5 -9 14.30 4.50 -2 5 9 14.00 4.60 2 5 -9 14.20 4.70 2 5 -9 13.50 6.00 -1 -5 9 32.90 7.20 -1 -5 9 59.19 8.40 -1 -5 9 37.10 6.40 1 -5 -9 40.30 7.90 1 -5 -9 67.29 7.70 -1 -5 9 58.59 9.20 1 5 -9 43.20 7.50 -1 5 9 40.30 7.50 -1 5 9 43.90 4.50 -1 5 9 50.19 6.80 1 5 -9 49.20 8.00 -1 5 9 55.59 5.30 1 5 -9 48.70 7.30 -1 5 9 52.79 8.00 1 5 -9 52.79 9.00 0 -5 9 332.17 21.80 0 -5 9 308.47 20.90 0 -5 -9 350.86 22.60 0 -5 9 319.37 22.30 0 -5 -9 335.97 20.10 0 -5 9 350.56 22.90 0 5 9 365.66 24.70 0 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10 49.30 8.70 7 4 10 35.80 10.00 -7 4 -10 49.90 11.20 7 4 10 39.70 7.20 -7 4 -10 45.70 9.80 8 -4 10 5.40 7.20 8 -4 10 4.10 5.90 -8 -4 -10 10.90 6.30 8 4 10 7.80 6.70 8 4 10 3.70 4.60 8 4 10 -0.10 3.50 -8 4 -10 2.80 5.00 9 -4 10 27.40 9.20 -9 -4 -10 28.00 8.80 9 -4 10 28.80 8.90 9 4 10 32.10 8.80 9 4 10 43.60 12.40 -9 4 -10 30.10 9.50 9 4 10 21.20 5.90 10 -4 10 23.40 10.00 -10 -4 -10 29.90 10.20 10 -4 10 41.40 11.80 10 4 10 36.70 11.90 -10 4 -10 44.20 11.20 10 4 10 29.50 6.90 11 -4 10 5.90 9.40 -11 -4 -10 3.70 6.80 11 -4 10 -0.60 7.30 11 4 10 -4.90 6.50 -11 4 -10 7.80 6.50 11 4 10 1.90 5.70 11 4 10 -1.60 7.80 10 -5 -10 76.19 13.30 -10 -5 10 59.79 13.70 -10 -5 10 70.09 9.00 10 -5 -10 57.29 12.40 10 5 -10 67.09 12.00 10 5 -10 64.39 17.20 -10 5 10 54.89 11.20 9 -5 -10 24.90 8.50 9 -5 -10 33.50 8.10 -9 -5 10 21.90 6.00 -9 -5 10 11.70 8.50 -9 -5 10 30.20 5.90 -9 5 10 27.40 8.60 9 5 -10 13.40 6.40 9 5 -10 31.90 13.40 8 -5 -10 61.19 11.10 -8 -5 10 63.39 8.60 -8 -5 10 52.59 7.90 -8 -5 10 69.59 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4.00 3.40 -1 5 -10 1.70 2.70 2 -5 10 532.25 31.60 -2 -5 -10 560.64 31.80 2 -5 10 510.65 31.50 2 -5 10 548.55 34.20 2 -5 10 527.05 31.40 -2 -5 -10 537.85 30.50 -2 -5 -10 580.24 32.00 -2 5 -10 548.55 32.90 2 5 10 520.35 31.30 -2 5 -10 551.04 35.50 2 5 10 615.34 33.40 2 5 10 524.05 30.20 -2 5 -10 556.54 32.80 2 5 10 591.94 32.70 2 5 10 540.05 31.10 3 -5 10 391.16 23.30 -3 -5 -10 355.66 23.10 3 -5 10 355.46 24.80 -3 -5 -10 389.46 24.80 3 5 10 326.37 22.10 3 5 10 339.07 22.70 -3 5 -10 351.66 24.40 -3 5 -10 358.26 22.00 3 5 10 337.77 22.70 3 5 10 317.67 21.30 3 5 10 314.27 22.10 3 5 10 319.67 21.90 4 -5 10 3.40 4.70 4 -5 10 14.60 5.80 -4 -5 -10 4.00 3.80 4 5 10 -2.00 3.60 4 5 10 2.30 2.70 4 5 10 2.70 2.80 -4 5 -10 -0.30 2.90 -4 5 -10 2.70 4.50 4 5 10 3.80 4.00 -4 5 -10 -1.90 4.30 5 -5 10 31.10 8.60 5 5 10 28.40 6.30 -5 5 -10 35.90 9.50 5 5 10 34.10 6.60 -5 5 -10 27.00 7.20 5 5 10 32.80 8.80 -5 5 -10 22.10 5.40 5 5 10 34.10 7.30 5 5 10 54.19 7.50 -6 -5 -10 20.80 7.10 6 -5 10 15.00 6.40 6 -5 10 24.40 6.30 -6 5 -10 17.40 8.00 6 5 10 13.30 4.90 6 5 10 20.60 7.70 -6 5 -10 9.80 5.40 6 5 10 21.10 5.30 6 5 10 25.40 5.30 6 5 10 15.80 5.10 7 -5 10 7.70 7.00 -7 -5 -10 4.20 4.70 7 -5 10 6.40 7.80 -7 5 -10 0.70 5.70 7 5 10 3.90 3.20 -7 5 -10 -0.90 4.60 7 5 10 3.70 6.40 7 5 10 -2.00 3.70 -8 -5 -10 83.99 13.80 8 -5 10 108.19 17.80 8 -5 10 148.89 18.20 -8 5 -10 74.99 13.40 8 5 10 117.49 11.80 8 5 10 77.79 14.90 8 5 10 105.79 12.30 9 -5 10 30.50 9.60 -9 -5 -10 17.30 11.60 9 -5 10 49.00 13.10 9 5 10 17.90 7.60 9 5 10 24.10 5.80 -10 -5 -10 26.30 8.80 10 -5 10 39.00 11.40 10 -5 10 28.20 10.70 10 5 10 25.20 11.00 10 5 10 26.40 7.80 10 5 10 31.30 6.10 -10 5 -10 45.10 11.70 10 5 10 38.40 11.70 -10 -6 10 -19.00 8.70 -10 -6 10 2.00 3.20 10 -6 -10 -1.90 7.60 -10 -6 10 -4.00 3.00 10 6 -10 21.30 12.30 10 6 -10 -2.00 5.90 -10 6 10 14.80 7.50 9 -6 -10 98.19 15.10 -9 -6 10 127.19 9.90 -9 -6 10 105.49 10.70 9 -6 -10 135.19 16.00 -9 -6 10 83.19 15.60 9 6 -10 86.79 17.70 9 6 -10 130.49 16.20 -9 6 10 110.39 16.10 8 -6 -10 63.39 11.30 -8 -6 10 62.49 13.50 8 -6 -10 54.99 11.50 -8 -6 10 89.49 8.70 -8 -6 10 72.59 9.20 -8 6 10 62.69 11.20 8 6 -10 58.99 15.20 8 6 -10 50.19 10.20 7 -6 -10 -4.20 4.90 -7 -6 10 -2.40 3.00 -7 -6 10 4.40 7.30 7 -6 -10 0.10 5.20 -7 -6 10 2.90 3.00 7 6 -10 -6.20 4.20 7 6 -10 7.10 8.80 -7 6 10 3.10 5.10 6 -6 -10 9.50 5.70 -6 -6 10 15.30 4.40 -6 -6 10 17.60 5.50 -6 -6 10 18.30 7.70 6 -6 -10 25.50 7.70 -6 6 10 8.40 5.50 6 6 -10 32.50 11.10 6 6 -10 6.20 5.50 -6 6 10 11.20 4.90 -5 -6 10 1.20 5.10 -5 -6 10 -2.40 2.40 -5 -6 10 -6.10 2.60 5 -6 -10 -3.10 3.40 5 -6 -10 2.30 3.50 -5 -6 10 1.10 3.00 5 6 -10 4.50 6.60 5 6 -10 -0.90 3.80 -5 6 10 -1.90 3.60 -5 6 10 0.20 3.40 -4 -6 10 44.00 9.30 -4 -6 10 38.30 7.40 4 -6 -10 33.20 6.30 4 -6 -10 37.30 9.00 -4 -6 10 28.20 6.30 -4 6 10 27.10 5.90 4 6 -10 32.50 7.50 -4 6 10 37.50 8.30 3 -6 -10 -0.80 3.50 -3 -6 10 0.60 3.20 -3 -6 10 -2.10 2.70 -3 -6 10 3.70 5.70 3 -6 -10 -1.30 2.70 -3 6 10 2.20 4.40 3 6 -10 1.10 3.60 -3 6 10 -2.30 3.20 3 6 -10 -6.00 6.10 -2 -6 10 22.10 6.00 2 -6 -10 12.70 5.10 -2 -6 10 11.40 4.00 -2 -6 10 12.20 6.70 2 -6 -10 18.50 4.60 2 6 -10 20.20 6.00 2 6 -10 17.30 5.30 -2 6 10 15.50 2.30 -2 6 10 32.30 5.90 -2 6 10 18.90 2.70 2 6 -10 18.70 7.00 -2 6 10 19.30 6.10 -1 -6 10 37.50 9.70 -1 -6 10 27.20 6.20 -1 -6 10 46.60 8.70 -1 -6 10 40.00 11.00 1 -6 -10 38.80 9.00 -1 6 10 35.50 8.50 1 6 -10 38.90 9.30 -1 6 10 37.40 4.70 -1 6 10 36.10 5.00 1 6 -10 41.20 8.10 1 6 -10 33.80 7.00 0 -6 10 440.86 29.00 0 -6 -10 505.05 30.10 0 -6 -10 478.25 27.10 0 -6 10 457.95 28.30 0 -6 10 466.95 29.00 0 -6 10 521.15 30.90 0 6 10 488.25 29.50 0 6 -10 461.85 29.70 0 6 -10 467.75 28.70 0 6 10 504.05 25.90 0 6 10 506.95 30.40 0 6 -10 485.55 29.10 0 6 10 458.45 26.00 0 6 10 479.35 25.50 0 6 -10 479.45 29.10 0 6 10 491.75 29.60 -1 -6 -10 834.02 42.70 1 -6 10 847.72 45.50 -1 -6 -10 858.41 44.90 1 -6 10 782.42 43.70 1 -6 10 860.01 44.60 1 6 10 817.92 41.80 -1 6 -10 837.42 45.20 1 6 10 827.12 44.30 1 6 10 870.61 45.30 1 6 10 835.42 41.80 -1 6 -10 812.52 45.00 1 6 10 842.72 44.20 -1 6 -10 814.02 44.80 1 6 10 879.31 42.50 -1 6 -10 836.22 43.80 2 -6 10 24.40 6.80 -2 -6 -10 18.80 5.40 -2 -6 -10 21.10 5.90 2 -6 10 13.60 6.50 2 -6 10 24.60 7.20 2 6 10 15.90 4.70 2 6 10 16.00 4.50 2 6 10 12.30 4.40 2 6 10 19.20 5.60 -2 6 -10 13.70 6.40 2 6 10 20.70 5.90 -2 6 -10 11.50 6.20 -2 6 -10 3.60 3.80 2 6 10 16.30 5.20 -3 -6 -10 393.26 25.30 3 -6 10 398.26 27.40 3 -6 10 448.46 26.50 3 6 10 406.76 25.90 3 6 10 364.46 23.80 3 6 10 397.06 25.90 3 6 10 415.66 25.60 -3 6 -10 363.26 26.50 3 6 10 380.46 25.10 -3 6 -10 403.26 27.20 -3 6 -10 367.16 24.10 3 6 10 383.86 24.70 3 6 10 399.46 25.50 3 6 10 354.26 24.30 4 -6 10 65.99 11.30 4 -6 10 62.09 9.80 -4 -6 -10 61.09 9.90 4 6 10 64.89 9.10 4 6 10 85.19 11.40 4 6 10 74.29 9.40 4 6 10 55.19 9.90 4 6 10 93.19 10.40 -4 6 -10 62.89 11.00 -4 6 -10 51.99 9.90 -4 6 -10 69.19 9.50 4 6 10 50.49 9.60 -5 -6 -10 19.60 6.30 5 -6 10 15.20 6.50 5 -6 10 21.40 8.10 5 6 10 17.60 6.40 -5 6 -10 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9 10 0.80 3.40 2 -9 10 16.70 8.30 2 -9 10 25.20 8.70 -2 -9 -10 8.30 5.20 2 9 10 20.50 5.90 2 9 10 10.00 4.50 -2 9 -10 8.90 5.40 2 9 10 9.60 4.10 -2 9 -10 6.10 5.00 3 -9 10 165.78 18.50 3 -9 10 164.28 18.30 -3 -9 -10 157.98 17.00 -3 -9 -10 163.08 15.00 3 9 10 174.98 14.80 -3 9 -10 163.58 16.90 3 9 10 166.28 15.40 3 9 10 137.39 14.00 3 9 10 177.28 16.70 -3 9 -10 180.88 18.10 4 -9 10 11.30 6.20 -4 -9 -10 12.40 5.40 4 -9 10 3.70 6.70 4 9 10 8.60 4.60 4 9 10 8.90 5.10 4 9 10 13.50 5.30 -4 9 -10 8.00 5.50 4 9 10 4.90 4.40 -4 9 -10 6.60 5.20 5 -9 10 18.80 9.40 5 -9 10 4.00 7.50 -5 -9 -10 4.00 4.90 -5 9 -10 2.20 5.70 5 9 10 -0.40 4.50 5 9 10 8.70 5.60 5 9 10 11.80 4.20 -5 9 -10 11.70 6.10 5 9 10 7.70 4.70 6 -9 10 9.00 7.50 6 -9 10 -1.80 3.90 -6 -9 -10 5.10 4.10 6 9 10 7.40 3.40 -6 9 -10 -5.70 4.10 6 9 10 4.50 4.80 -6 9 -10 3.80 5.00 6 9 10 1.90 5.70 -6 9 -10 -0.70 5.20 7 -9 10 7.20 7.90 7 -9 10 -1.40 4.30 7 9 10 -8.30 6.00 7 9 10 -4.20 3.40 -7 9 -10 -0.10 4.60 7 9 10 8.20 6.20 -7 9 -10 5.30 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4.10 5.30 4 7 -14 0.20 6.60 3 -7 -14 15.70 6.30 -3 -7 14 6.30 5.00 3 -7 -14 4.10 4.70 -3 -7 14 13.30 7.20 3 7 -14 -2.00 6.40 -3 7 14 6.40 5.80 3 7 -14 -3.10 3.90 -3 7 14 -5.80 5.10 2 -7 -14 8.80 6.00 2 -7 -14 7.20 5.10 -2 -7 14 11.40 6.10 -2 -7 14 11.20 7.40 -2 7 14 4.50 4.60 2 7 -14 6.90 6.30 2 7 -14 6.70 4.90 -2 7 14 0.50 4.80 1 -7 -14 376.46 28.00 1 -7 -14 370.16 24.20 -1 -7 14 363.76 26.60 -1 -7 14 329.67 27.80 -1 7 14 385.76 28.40 -1 7 14 356.06 19.70 1 7 -14 315.57 26.90 -1 7 14 308.57 22.30 1 7 -14 380.36 26.90 -1 7 14 322.97 19.00 0 -7 -14 5.10 5.60 0 -7 14 7.00 6.00 0 -7 -14 2.80 4.00 0 -7 14 2.50 5.90 0 7 14 -0.30 2.20 0 7 -14 3.60 6.10 0 7 14 -0.60 3.50 0 7 -14 2.40 4.80 0 7 14 5.30 4.30 0 7 14 -0.60 2.00 1 -7 14 229.98 22.60 -1 -7 -14 206.08 19.80 -1 -7 -14 165.88 20.60 1 -7 14 240.48 21.90 -1 7 -14 215.78 21.30 1 7 14 209.08 16.90 -1 7 -14 216.88 20.10 1 7 14 228.08 20.70 1 7 14 237.78 18.80 2 -7 14 11.10 6.80 -2 -7 -14 14.40 6.00 2 -7 14 11.30 6.40 2 7 14 9.80 6.00 2 7 14 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11.30 5 -8 14 61.39 11.20 5 -8 14 84.69 16.70 5 8 14 66.49 11.40 5 8 14 66.79 12.60 5 8 14 57.49 10.80 5 8 14 50.89 10.50 -5 8 -14 58.49 14.00 -5 8 -14 43.60 10.40 6 -8 14 117.59 16.30 -6 8 -14 151.88 19.80 6 8 14 138.29 15.70 6 8 14 96.29 15.90 -6 8 -14 121.69 19.90 6 8 14 107.69 14.60 6 8 14 127.99 18.90 7 -8 14 19.00 6.20 7 -8 14 7.50 10.20 7 8 14 13.20 6.80 -7 8 -14 18.80 7.80 7 8 14 13.10 8.60 -7 8 -14 32.40 16.40 7 8 14 8.80 5.80 7 8 14 19.10 11.10 8 -8 14 8.10 8.70 8 -8 14 10.90 12.10 8 8 14 2.60 4.70 -8 8 -14 -2.20 6.70 -8 8 -14 17.40 8.10 8 8 14 11.40 6.90 8 8 14 2.80 8.80 8 8 14 3.80 5.60 -8 -9 14 8.90 6.70 -8 -9 14 35.80 13.50 8 -9 -14 12.50 7.10 8 9 -14 37.30 14.90 -8 9 14 9.20 7.50 8 9 -14 19.50 8.30 7 -9 -14 8.60 8.10 -7 -9 14 -3.50 10.20 -7 -9 14 -3.90 4.20 7 9 -14 -6.70 8.40 7 9 -14 2.70 5.90 -7 9 14 0.60 6.50 6 -9 -14 34.50 10.30 -6 -9 14 27.60 7.80 -6 -9 14 42.90 14.30 6 9 -14 39.90 13.00 6 9 -14 33.70 9.00 -6 9 14 26.40 12.30 5 -9 -14 24.50 7.30 -5 -9 14 14.60 10.90 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-21 2.70 7.70 -4 3 21 3.90 6.50 4 3 -21 -5.60 7.70 4 3 -21 2.60 6.20 -3 -3 21 48.80 12.10 -3 -3 21 55.89 12.90 3 -3 -21 44.20 15.40 -3 3 21 46.50 13.50 3 3 -21 58.49 13.30 3 3 -21 43.90 8.40 -3 3 21 49.40 12.50 -2 -3 21 0.20 7.00 2 -3 -21 2.10 7.00 -2 -3 21 3.10 6.00 -2 3 21 0.90 7.40 2 3 -21 1.30 6.70 -2 3 21 1.60 7.40 2 3 -21 6.20 5.30 1 -3 -21 -6.00 3.50 -1 -3 21 -7.60 5.80 -1 -3 21 1.60 6.30 1 -3 -21 2.60 6.70 1 3 -21 -2.10 6.50 -1 3 21 -7.30 6.10 1 3 -21 -1.40 4.90 -1 3 21 7.70 6.80 0 -3 21 0.20 8.30 0 -3 21 3.50 7.00 0 3 21 -3.40 6.00 0 3 -21 7.20 5.70 0 3 21 17.30 8.70 0 3 -21 4.70 7.10 -1 -3 -21 22.20 10.00 -1 -3 -21 16.80 6.70 1 -3 21 18.80 9.00 1 -3 21 13.00 7.80 1 3 21 4.20 7.30 -1 3 -21 19.00 9.80 -1 3 -21 10.80 6.90 1 3 21 4.90 7.30 -2 -3 -21 26.00 11.30 2 -3 21 30.90 10.80 -2 -3 -21 21.00 8.40 2 3 21 24.80 9.40 -2 3 -21 27.50 7.20 2 3 21 24.10 10.80 -2 3 -21 23.60 10.20 3 -3 21 7.00 8.10 -3 -3 -21 4.40 5.20 3 -3 21 2.60 7.00 -3 -3 -21 15.70 9.90 3 3 21 -2.60 5.70 3 3 21 -5.00 4.80 -3 3 -21 -3.10 6.40 -3 3 -21 10.00 8.50 -4 -3 -21 -8.00 5.90 4 -3 21 -9.60 6.70 -4 -3 -21 7.60 8.00 4 -3 21 5.30 6.20 4 3 21 -2.50 6.40 -4 3 -21 -7.90 7.00 -4 3 -21 1.90 7.30 4 3 21 -0.30 5.80 -4 -4 21 4.10 7.70 -4 -4 21 -6.60 4.70 4 -4 -21 7.50 7.30 4 4 -21 10.40 8.90 -4 4 21 -1.00 6.20 4 4 -21 -4.60 4.50 -4 4 21 -9.40 5.40 -3 -4 21 13.10 9.30 -3 -4 21 8.90 8.00 3 -4 -21 11.60 7.10 -3 4 21 1.20 7.60 -3 4 21 15.40 7.50 3 4 -21 10.90 8.70 3 4 -21 5.30 5.60 -2 -4 21 51.79 13.60 -2 -4 21 66.49 14.20 2 -4 -21 66.89 14.00 -2 4 21 31.20 11.80 2 4 -21 61.59 14.00 -2 4 21 53.79 14.30 -1 -4 21 115.19 18.70 -1 -4 21 75.89 16.40 1 -4 -21 139.09 20.10 -1 4 21 94.69 17.60 -1 4 21 74.99 15.20 1 4 -21 129.99 16.90 -1 4 21 80.79 14.20 1 4 -21 92.49 16.70 0 -4 21 40.20 12.60 0 -4 -21 14.70 5.40 0 -4 -21 18.60 10.50 0 -4 21 24.50 10.00 0 4 -21 17.10 9.90 0 4 21 3.20 6.50 0 4 -21 15.60 6.90 0 4 21 35.80 11.90 0 4 21 13.80 8.30 -1 -4 -21 41.20 16.40 1 -4 21 83.89 16.70 1 -4 21 82.59 16.10 -1 -4 -21 66.39 10.20 -1 4 -21 90.89 16.30 1 4 21 81.09 16.40 -1 4 -21 76.39 13.10 1 4 21 85.79 16.10 -2 -4 -21 26.00 7.40 2 -4 21 26.90 10.80 -2 -4 -21 27.80 10.20 2 -4 21 27.90 10.00 2 4 21 18.80 7.70 -2 4 -21 34.10 10.80 -2 4 -21 -0.10 7.10 2 4 21 20.30 7.80 -3 -4 -21 -3.70 4.80 3 -4 21 -1.40 8.40 -3 -4 -21 0.20 9.40 3 -4 21 4.80 7.80 -3 4 -21 5.80 7.50 -3 4 -21 -2.20 5.60 3 4 21 -4.00 7.90 3 4 21 -10.30 6.10 -3 -5 21 31.30 11.20 3 -5 -21 27.50 10.60 -3 -5 21 35.20 11.00 3 5 -21 39.00 9.00 -3 5 21 20.50 10.10 3 5 -21 34.90 11.60 -3 5 21 27.60 10.20 2 -5 -21 -0.20 6.50 -2 -5 21 -7.00 6.00 -2 -5 21 -1.40 7.50 -2 5 21 -3.60 5.90 2 5 -21 -4.20 5.10 -2 5 21 -1.70 7.40 2 5 -21 10.20 7.60 1 -5 -21 116.19 17.60 -1 -5 21 177.88 22.10 -1 5 21 118.79 20.60 1 5 -21 102.49 15.00 -1 5 21 115.99 19.30 -1 5 21 118.49 11.60 0 -5 21 51.59 13.30 0 -5 -21 56.69 12.40 0 -5 21 47.00 13.40 0 5 -21 42.10 11.50 0 5 21 65.09 14.70 0 5 21 29.10 7.40 0 5 -21 52.39 11.00 0 5 21 57.39 12.80 -1 -5 -21 0.60 4.40 1 -5 21 1.00 6.60 1 -5 21 -3.20 5.50 1 5 21 -1.90 5.80 -1 5 -21 -6.50 5.00 1 5 21 -3.10 6.00 -1 5 -21 2.90 5.60 2 -5 21 -10.20 6.80 2 -5 21 -9.60 6.40 -2 -5 -21 -5.90 4.90 -2 -5 -21 10.70 8.40 2 5 21 -1.20 6.30 -2 5 -21 0.60 7.20 -2 5 -21 4.00 8.00 -3 -5 -21 28.80 7.90 3 -5 21 20.10 9.10 -3 -5 -21 33.00 11.20 3 -5 21 18.00 9.40 -3 5 -21 41.30 11.70 3 5 21 12.90 6.80 -3 5 -21 15.40 7.80 3 5 21 30.30 10.10 2 -6 -21 -3.90 6.30 -2 -6 21 -7.80 7.20 -2 -6 21 9.20 9.80 2 6 -21 0.30 4.50 2 6 -21 2.70 6.90 -2 6 21 -11.00 5.60 -2 6 21 0.70 6.90 -1 -6 21 49.10 13.30 -1 -6 21 34.10 11.90 1 -6 -21 44.90 11.50 -1 6 21 44.10 12.60 1 6 -21 49.30 13.20 -1 6 21 42.50 13.20 -1 6 21 26.60 5.30 1 6 -21 54.79 10.50 0 -6 21 25.50 10.20 0 -6 -21 43.40 11.60 0 -6 21 53.69 14.00 0 6 -21 62.89 14.60 0 6 -21 44.80 10.90 0 6 21 68.39 15.40 0 6 21 41.90 7.90 0 6 21 49.20 13.90 1 -6 21 56.69 14.00 1 -6 21 32.40 11.50 -1 -6 -21 48.20 19.60 1 6 21 61.89 14.00 1 6 21 39.10 7.90 1 6 21 43.20 10.90 -1 6 -21 44.10 13.00 -1 6 -21 47.40 10.50 2 -6 21 10.90 8.40 2 -6 21 18.30 10.00 -2 -6 -21 31.50 11.00 2 6 21 9.40 8.00 2 6 21 25.60 9.80 2 6 21 18.10 6.90 -2 6 -21 9.70 7.30 -2 6 -21 18.40 9.00 1 -7 -21 -12.10 6.10 -1 -7 21 -4.30 7.80 -1 -7 21 -4.60 6.50 -1 7 21 -5.60 7.30 1 7 -21 -2.20 6.30 1 7 -21 11.20 9.80 -1 7 21 -1.40 6.10 0 -7 -21 37.20 10.40 0 -7 21 29.00 11.70 0 -7 21 29.30 10.10 0 7 21 54.69 15.00 0 7 21 26.50 10.40 0 7 -21 31.30 10.50 0 7 -21 35.50 10.70 -1 -7 -21 4.40 8.10 1 -7 21 1.70 8.60 1 -7 21 -2.30 6.50 1 7 21 -7.90 3.80 1 7 21 2.30 5.90 -1 7 -21 -6.70 5.90 -1 7 -21 8.30 8.00 1 7 21 10.30 9.90 -3 0 22 15.40 8.50 3 0 -22 17.80 5.50 3 0 -22 16.50 8.80 -2 0 22 16.70 9.90 -2 0 22 19.60 10.10 2 0 -22 20.60 9.40 2 0 -22 12.30 6.40 -1 0 22 64.39 14.60 1 0 -22 55.69 9.10 -1 0 22 67.49 15.20 1 0 -22 53.89 13.70 0 0 22 110.29 18.40 0 0 -22 160.68 17.70 0 0 22 143.79 19.80 0 0 -22 124.69 20.50 1 0 22 47.40 12.60 -1 0 -22 42.50 12.20 -1 0 -22 34.60 9.20 1 0 22 25.50 9.50 2 0 22 28.90 12.40 2 0 22 14.20 7.90 -2 0 -22 16.20 7.40 -2 0 -22 26.70 8.90 -3 -1 22 -8.30 5.10 3 -1 -22 2.80 6.00 -3 -1 22 -7.90 7.00 3 1 -22 -8.90 4.10 3 1 -22 15.20 8.10 -3 1 22 -3.50 5.30 2 -1 -22 -0.60 7.70 -2 -1 22 -0.90 8.00 2 -1 -22 0.70 4.60 -2 -1 22 -4.10 6.60 -2 1 22 -7.30 6.40 -2 1 22 3.60 6.30 2 1 -22 2.90 6.50 -1 -1 22 -6.60 6.40 1 -1 -22 5.90 7.00 -1 -1 22 -3.50 6.30 1 1 -22 1.30 5.50 -1 1 22 -4.90 5.10 -1 1 22 -6.50 6.00 1 1 -22 -1.10 6.90 0 -1 -22 75.49 12.00 0 -1 -22 88.79 17.40 0 -1 22 64.69 14.20 0 -1 22 79.19 16.70 0 1 22 83.09 17.10 0 1 22 86.09 16.00 0 1 -22 73.59 12.20 0 1 -22 83.79 16.10 1 -1 22 -6.50 5.40 -1 -1 -22 9.80 7.20 1 -1 22 5.00 7.10 -1 -1 -22 -7.00 5.30 -1 1 -22 2.10 5.10 1 1 22 7.00 6.90 -1 1 -22 1.40 7.10 1 1 22 0.10 6.30 -2 -1 -22 14.70 10.20 2 -1 22 24.30 9.40 2 -1 22 11.10 7.90 -2 -1 -22 29.20 8.40 -2 1 -22 22.20 10.00 2 1 22 23.40 8.30 2 1 22 8.10 8.20 -2 1 -22 20.80 7.10 -2 -2 22 -9.20 6.80 2 -2 -22 0.10 6.50 -2 -2 22 -0.40 5.80 2 -2 -22 -5.30 3.50 -2 2 22 -2.60 6.10 -2 2 22 -0.60 7.70 2 2 -22 13.70 8.80 2 2 -22 -0.70 4.70 1 -2 -22 -3.90 5.90 -1 -2 22 10.40 9.80 -1 -2 22 -3.30 6.60 -1 2 22 -8.30 5.60 -1 2 22 -0.50 6.30 1 2 -22 6.10 8.60 0 -2 -22 4.20 8.50 0 -2 22 -9.50 4.90 0 -2 -22 4.10 5.10 0 2 22 1.90 6.70 0 2 -22 3.30 7.30 0 2 22 -5.10 5.60 0 2 -22 12.60 6.80 1 -2 22 15.50 8.20 1 -2 22 10.50 7.50 -1 -2 -22 23.40 9.50 -1 -2 -22 7.70 6.30 -1 2 -22 24.10 11.10 -1 2 -22 16.70 8.50 1 2 22 27.20 10.10 1 2 22 12.10 8.10 -2 -2 -22 -9.40 5.50 2 -2 22 -1.20 7.00 2 -2 22 -5.60 6.10 -2 -2 -22 -0.90 8.20 2 2 22 -10.70 5.30 -2 2 -22 -5.10 7.30 -2 2 -22 -8.70 5.80 -2 -3 22 78.49 16.80 2 -3 -22 78.19 15.70 -2 -3 22 89.69 17.30 2 3 -22 76.99 16.20 -2 3 22 80.09 16.80 2 3 -22 79.89 11.30 -2 3 22 72.19 15.60 -1 -3 22 233.98 26.60 1 -3 -22 217.98 17.00 -1 -3 22 239.58 26.40 1 -3 -22 248.98 26.30 -1 3 22 269.67 27.70 1 3 -22 256.77 22.60 1 3 -22 244.58 27.20 -1 3 22 195.48 25.30 0 -3 -22 -11.10 4.20 0 -3 22 -7.20 6.70 0 -3 22 -10.80 5.90 0 -3 -22 -0.40 6.10 0 3 22 12.00 8.10 0 3 -22 12.30 6.50 0 3 22 6.60 6.10 0 3 -22 1.20 7.20 -1 -3 -22 2.30 6.10 -1 -3 -22 4.60 7.50 1 -3 22 -0.10 6.70 1 -3 22 11.40 9.00 -1 3 -22 6.80 6.60 1 3 22 6.10 7.00 1 3 22 13.10 8.80 -1 3 -22 17.20 9.00 2 -3 22 -4.30 5.10 -2 -3 -22 -11.00 4.90 -2 -3 -22 7.80 8.40 2 -3 22 -5.90 6.80 2 3 22 -10.60 4.60 -2 3 -22 -8.10 8.30 2 3 22 0.10 5.50 1 -4 -22 11.20 9.00 -1 -4 22 9.40 8.10 -1 -4 22 2.60 7.70 -1 4 22 10.00 8.40 1 4 -22 11.00 5.40 -1 4 22 20.00 9.50 1 4 -22 22.60 8.10 0 -4 -22 39.00 11.80 0 -4 22 34.50 11.80 0 -4 22 23.60 9.90 0 4 22 31.40 10.80 0 4 -22 29.50 9.90 0 4 22 32.10 11.10 0 4 -22 29.80 10.80 1 -4 22 48.40 12.70 1 -4 22 62.69 15.60 -1 -4 -22 46.10 9.00 -1 -4 -22 56.29 13.50 1 4 22 52.69 12.90 -1 4 -22 42.80 12.70 -1 4 -22 66.29 12.90 1 4 22 55.59 14.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 99919 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Cl1S Cl 0.78533(8) 0.09040(6) 0.36848(5) 0.0495(2) Uani 1 1 d . . . . . Cl2S Cl 0.62221(9) 0.08983(5) 0.49841(4) 0.0455(2) Uani 1 1 d . . . . . Cl3S Cl 0.50652(8) 0.12596(6) 0.35549(5) 0.0458(2) Uani 1 1 d . . . . . S1 S 0.74092(9) 0.70234(5) 0.28004(4) 0.0409(2) Uani 1 1 d . . . . . O1 O 0.47816(18) 0.65772(11) 0.54940(10) 0.0264(4) Uani 1 1 d . . . . . O2 O 1.00387(19) 0.29136(13) 0.39528(11) 0.0334(5) Uani 1 1 d . . . . . O3 O 0.4408(2) 0.40374(13) 0.17419(11) 0.0350(5) Uani 1 1 d . . . . . N1 N 0.6043(2) 0.66045(13) 0.44402(12) 0.0230(5) Uani 1 1 d . . . . . N2 N 0.8019(2) 0.30166(15) 0.44745(12) 0.0273(5) Uani 1 1 d . . . . . H2 H 0.724(4) 0.318(2) 0.440(2) 0.045(10) Uiso 1 1 d . . . . . N3 N 0.4206(2) 0.39026(16) 0.29807(14) 0.0318(5) Uani 1 1 d . . . . . H3 H 0.458(3) 0.380(2) 0.3412(19) 0.035(9) Uiso 1 1 d . . . . . C1 C 0.5353(2) 0.52936(16) 0.48071(13) 0.0219(5) Uani 1 1 d . . . . . C1S C 0.6280(3) 0.06769(19) 0.40301(16) 0.0329(6) Uani 1 1 d . . . . . H1S H 0.610025 0.006120 0.395605 0.039 Uiso 1 1 calc R U . . . C2 C 0.5318(2) 0.62130(16) 0.49721(14) 0.0223(5) Uani 1 1 d . . . . . C3 C 0.6619(2) 0.59870(16) 0.39822(14) 0.0229(5) Uani 1 1 d . . . . . C4 C 0.6215(2) 0.52025(16) 0.41915(14) 0.0224(5) Uani 1 1 d . . . . . H4 H 0.646309 0.468420 0.396717 0.027 Uiso 1 1 calc R U . . . C5 C 0.7539(3) 0.61776(17) 0.33950(15) 0.0273(6) Uani 1 1 d . . . . . C6 C 0.8585(3) 0.5680(2) 0.32154(19) 0.0445(8) Uani 1 1 d . . . . . H6 H 0.881548 0.517801 0.347354 0.053 Uiso 1 1 calc R U . . . C7 C 0.9296(4) 0.5995(2) 0.2598(2) 0.0583(11) Uani 1 1 d . . . . . H7 H 1.006649 0.573617 0.240812 0.070 Uiso 1 1 calc R U . . . C8 C 0.8755(4) 0.6699(2) 0.23158(19) 0.0519(10) Uani 1 1 d . . . . . H8 H 0.908346 0.698409 0.189391 0.062 Uiso 1 1 calc R U . . . C9 C 0.6307(3) 0.75156(16) 0.44627(15) 0.0282(6) Uani 1 1 d . . . . . H9A H 0.559680 0.779616 0.474311 0.034 Uiso 1 1 calc R U . . . H9B H 0.628048 0.773926 0.395247 0.034 Uiso 1 1 calc R U . . . C10 C 0.7599(3) 0.7742(2) 0.4805(2) 0.0484(9) Uani 1 1 d . . . . . H10A H 0.832024 0.747491 0.452335 0.058 Uiso 1 1 calc R U . . . H10B H 0.763661 0.752509 0.531737 0.058 Uiso 1 1 calc R U . . . C11 C 0.7783(4) 0.8705(2) 0.4809(2) 0.0562(10) Uani 1 1 d . . . . . H11A H 0.776421 0.890756 0.429218 0.067 Uiso 1 1 calc R U . . . H11B H 0.702465 0.896225 0.506561 0.067 Uiso 1 1 calc R U . . . C12 C 0.8995(6) 0.9009(3) 0.5160(3) 0.0879(17) Uani 1 1 d . . . . . H12A H 0.903646 0.880648 0.567070 0.132 Uiso 1 1 calc R U . . . H12B H 0.900244 0.962890 0.515660 0.132 Uiso 1 1 calc R U . . . H12C H 0.975703 0.879715 0.488767 0.132 Uiso 1 1 calc R U . . . C13 C 0.8576(3) 0.44721(19) 0.54966(16) 0.0324(6) Uani 1 1 d . . . . . H13 H 0.911541 0.452407 0.507270 0.039 Uiso 1 1 calc R U . . . C14 C 0.8285(3) 0.51890(19) 0.59096(16) 0.0320(6) Uani 1 1 d . . . . . H14 H 0.863257 0.572233 0.576894 0.038 Uiso 1 1 calc R U . . . C15 C 0.7486(3) 0.51260(19) 0.65286(15) 0.0302(6) Uani 1 1 d . . . . . C16 C 0.6971(3) 0.4339(2) 0.67142(16) 0.0329(6) Uani 1 1 d . . . . . H16 H 0.640432 0.428944 0.712697 0.039 Uiso 1 1 calc R U . . . C17 C 0.7278(3) 0.36276(19) 0.63022(15) 0.0320(6) Uani 1 1 d . . . . . H17 H 0.692593 0.309436 0.643954 0.038 Uiso 1 1 calc R U . . . C18 C 0.8094(3) 0.36849(18) 0.56907(14) 0.0267(6) Uani 1 1 d . . . . . C19 C 0.8444(3) 0.29106(18) 0.52367(15) 0.0300(6) Uani 1 1 d . . . . . H19A H 0.940761 0.281995 0.525393 0.036 Uiso 1 1 calc R U . . . H19B H 0.801282 0.240591 0.544978 0.036 Uiso 1 1 calc R U . . . C20 C 0.8845(3) 0.30405(17) 0.38934(15) 0.0274(6) Uani 1 1 d . . . . . C21 C 0.8239(3) 0.32914(17) 0.31679(15) 0.0275(6) Uani 1 1 d . . . . . C22 C 0.9064(3) 0.3552(2) 0.26018(17) 0.0380(7) Uani 1 1 d . . . . . H22 H 0.999057 0.349589 0.265549 0.046 Uiso 1 1 calc R U . . . C23 C 0.8538(3) 0.3896(2) 0.19569(18) 0.0463(8) Uani 1 1 d . . . . . H23 H 0.910538 0.406179 0.156795 0.056 Uiso 1 1 calc R U . . . C24 C 0.7191(3) 0.3995(2) 0.18813(16) 0.0382(7) Uani 1 1 d . . . . . H24 H 0.683842 0.425119 0.144864 0.046 Uiso 1 1 calc R U . . . C25 C 0.6354(3) 0.37244(17) 0.24329(15) 0.0285(6) Uani 1 1 d . . . . . C26 C 0.6881(3) 0.33468(16) 0.30616(14) 0.0255(6) Uani 1 1 d . . . . . H26 H 0.630644 0.312290 0.342444 0.031 Uiso 1 1 calc R U . . . C27 C 0.4903(3) 0.38936(17) 0.23525(15) 0.0289(6) Uani 1 1 d . . . . . C28 C 0.2801(3) 0.4099(2) 0.30129(17) 0.0346(7) Uani 1 1 d . . . . . H28A H 0.232751 0.360907 0.322434 0.042 Uiso 1 1 calc R U . . . H28B H 0.246339 0.418891 0.250523 0.042 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 Cl1S 0.0366(4) 0.0523(5) 0.0596(5) -0.0119(4) 0.0084(4) -0.0042(4) Cl2S 0.0635(5) 0.0406(4) 0.0322(4) -0.0053(3) -0.0012(4) 0.0066(4) Cl3S 0.0451(5) 0.0497(5) 0.0426(4) 0.0043(4) -0.0022(3) 0.0133(4) S1 0.0518(5) 0.0356(4) 0.0356(4) 0.0114(3) 0.0130(3) -0.0016(3) O1 0.0287(10) 0.0240(9) 0.0267(9) -0.0023(8) 0.0061(8) 0.0024(8) O2 0.0243(10) 0.0409(12) 0.0352(11) -0.0033(9) 0.0020(8) 0.0076(9) O3 0.0450(12) 0.0302(11) 0.0298(10) -0.0005(8) -0.0094(9) 0.0043(9) N1 0.0260(11) 0.0198(11) 0.0232(11) 0.0017(8) 0.0041(9) -0.0007(9) N2 0.0261(12) 0.0319(13) 0.0239(11) -0.0020(9) 0.0023(9) 0.0071(10) N3 0.0297(13) 0.0379(14) 0.0276(12) -0.0081(10) -0.0047(10) 0.0081(10) C1 0.0217(12) 0.0229(13) 0.0213(12) 0.0009(10) 0.0006(10) -0.0002(10) C1S 0.0366(16) 0.0298(15) 0.0323(15) -0.0046(12) -0.0004(12) 0.0020(12) C2 0.0215(12) 0.0229(13) 0.0224(12) 0.0010(10) 0.0001(10) 0.0003(10) C3 0.0222(12) 0.0225(13) 0.0241(13) 0.0004(10) 0.0016(10) 0.0015(10) C4 0.0235(12) 0.0219(13) 0.0219(12) -0.0004(10) 0.0038(10) 0.0002(10) C5 0.0302(14) 0.0251(13) 0.0268(13) 0.0003(11) 0.0069(11) -0.0048(11) C6 0.0469(19) 0.0377(17) 0.0492(19) 0.0082(15) 0.0238(15) 0.0069(14) C7 0.056(2) 0.052(2) 0.067(3) 0.0023(19) 0.039(2) 0.0028(18) C8 0.072(2) 0.045(2) 0.0394(18) -0.0009(15) 0.0298(17) -0.0196(18) C9 0.0329(14) 0.0192(13) 0.0326(14) 0.0026(11) 0.0040(11) 0.0013(11) C10 0.046(2) 0.0318(17) 0.067(2) -0.0027(16) -0.0165(17) -0.0063(14) C11 0.056(2) 0.0363(19) 0.076(3) -0.0080(18) 0.000(2) -0.0112(16) C12 0.097(4) 0.048(3) 0.117(4) 0.007(3) -0.046(3) -0.018(2) C13 0.0306(14) 0.0359(16) 0.0308(15) -0.0013(12) 0.0067(12) 0.0004(12) C14 0.0293(14) 0.0298(15) 0.0369(15) -0.0020(12) 0.0005(12) 0.0008(12) C15 0.0265(14) 0.0345(15) 0.0296(14) -0.0068(12) -0.0054(11) 0.0052(12) C16 0.0356(15) 0.0387(16) 0.0244(14) -0.0032(12) 0.0029(11) 0.0023(13) C17 0.0361(15) 0.0303(15) 0.0297(14) 0.0010(12) 0.0034(12) 0.0006(12) C18 0.0258(13) 0.0300(14) 0.0242(13) -0.0016(11) -0.0032(10) 0.0051(11) C19 0.0312(14) 0.0316(15) 0.0272(14) -0.0004(11) -0.0010(11) 0.0056(12) C20 0.0296(14) 0.0230(13) 0.0297(14) -0.0042(11) 0.0006(11) 0.0031(11) C21 0.0304(14) 0.0256(14) 0.0265(13) -0.0042(11) 0.0035(11) 0.0018(11) C22 0.0311(15) 0.0496(19) 0.0335(16) -0.0014(14) 0.0073(12) 0.0015(14) C23 0.0454(19) 0.063(2) 0.0302(16) 0.0071(15) 0.0094(14) -0.0015(16) C24 0.0435(17) 0.0458(18) 0.0252(14) 0.0037(13) 0.0011(13) -0.0001(14) C25 0.0354(15) 0.0257(14) 0.0242(13) -0.0066(11) -0.0005(11) 0.0029(11) C26 0.0294(14) 0.0226(13) 0.0245(13) -0.0038(10) 0.0042(11) 0.0031(11) C27 0.0382(15) 0.0212(13) 0.0273(14) -0.0040(11) -0.0050(12) 0.0024(11) C28 0.0285(14) 0.0381(16) 0.0370(16) -0.0118(13) -0.0063(12) 0.0064(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 C8 S1 C5 91.68(16) . . ? C2 N1 C3 109.2(2) . . ? C2 N1 C9 121.7(2) . . ? C3 N1 C9 128.4(2) . . ? C19 N2 H2 117(2) . . ? C20 N2 H2 117(2) . . ? C20 N2 C19 124.2(2) . . ? C27 N3 H3 121(2) . . ? C27 N3 C28 123.8(3) . . ? C28 N3 H3 115(2) . . ? C1 C1 C2 123.3(3) 3_666 . ? C1 C1 C4 131.0(3) 3_666 . ? C4 C1 C2 105.8(2) . . ? Cl1S C1S Cl2S 110.13(16) . . ? Cl1S C1S Cl3S 110.81(17) . . ? Cl1S C1S H1S 108.5 . . ? Cl2S C1S H1S 108.5 . . ? Cl3S C1S Cl2S 110.32(16) . . ? Cl3S C1S H1S 108.5 . . ? O1 C2 N1 124.8(2) . . ? O1 C2 C1 128.4(2) . . ? N1 C2 C1 106.8(2) . . ? N1 C3 C5 123.9(2) . . ? C4 C3 N1 109.9(2) . . ? C4 C3 C5 126.1(2) . . ? C1 C4 H4 125.9 . . ? C3 C4 C1 108.2(2) . . ? C3 C4 H4 125.9 . . ? C3 C5 S1 124.9(2) . . ? C6 C5 S1 110.9(2) . . ? C6 C5 C3 124.1(3) . . ? C5 C6 H6 123.7 . . ? C5 C6 C7 112.6(3) . . ? C7 C6 H6 123.7 . . ? C6 C7 H7 123.8 . . ? C8 C7 C6 112.4(3) . . ? C8 C7 H7 123.8 . . ? S1 C8 H8 123.8 . . ? C7 C8 S1 112.4(2) . . ? C7 C8 H8 123.8 . . ? N1 C9 H9A 108.7 . . ? N1 C9 H9B 108.7 . . ? N1 C9 C10 114.0(2) . . ? H9A C9 H9B 107.6 . . ? C10 C9 H9A 108.7 . . ? C10 C9 H9B 108.7 . . ? C9 C10 H10A 109.6 . . ? C9 C10 H10B 109.6 . . ? C9 C10 C11 110.3(3) . . ? H10A C10 H10B 108.1 . . ? C11 C10 H10A 109.6 . . ? C11 C10 H10B 109.6 . . ? C10 C11 H11A 108.4 . . ? C10 C11 H11B 108.4 . . ? H11A C11 H11B 107.5 . . ? C12 C11 C10 115.5(4) . . ? C12 C11 H11A 108.4 . . ? C12 C11 H11B 108.4 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 H13 119.3 . . ? C18 C13 H13 119.3 . . ? C18 C13 C14 121.4(3) . . ? C13 C14 H14 120.0 . . ? C13 C14 C15 120.1(3) . . ? C15 C14 H14 120.0 . . ? C14 C15 C28 120.0(3) . 3_666 ? C16 C15 C14 118.7(3) . . ? C16 C15 C28 121.3(3) . 3_666 ? C15 C16 H16 119.7 . . ? C17 C16 C15 120.7(3) . . ? C17 C16 H16 119.7 . . ? C16 C17 H17 119.6 . . ? C16 C17 C18 120.8(3) . . ? C18 C17 H17 119.6 . . ? C13 C18 C17 118.3(3) . . ? C13 C18 C19 120.3(2) . . ? C17 C18 C19 121.4(3) . . ? N2 C19 C18 110.6(2) . . ? N2 C19 H19A 109.5 . . ? N2 C19 H19B 109.5 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 108.1 . . ? O2 C20 N2 122.9(3) . . ? O2 C20 C21 121.1(3) . . ? N2 C20 C21 115.9(2) . . ? C22 C21 C20 118.6(3) . . ? C22 C21 C26 118.6(3) . . ? C26 C21 C20 122.5(2) . . ? C21 C22 H22 119.8 . . ? C21 C22 C23 120.3(3) . . ? C23 C22 H22 119.8 . . ? C22 C23 H23 119.9 . . ? C24 C23 C22 120.1(3) . . ? C24 C23 H23 119.9 . . ? C23 C24 H24 119.8 . . ? C23 C24 C25 120.3(3) . . ? C25 C24 H24 119.8 . . ? C24 C25 C26 119.3(3) . . ? C24 C25 C27 118.7(3) . . ? C26 C25 C27 121.9(3) . . ? C21 C26 H26 119.5 . . ? C25 C26 C21 121.0(3) . . ? C25 C26 H26 119.5 . . ? O3 C27 N3 122.9(3) . . ? O3 C27 C25 120.9(3) . . ? N3 C27 C25 116.2(2) . . ? N3 C28 C15 112.7(2) . 3_666 ? N3 C28 H28A 109.1 . . ? N3 C28 H28B 109.1 . . ? C15 C28 H28A 109.1 3_666 . ? C15 C28 H28B 109.1 3_666 . ? H28A C28 H28B 107.8 . . ? 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 Cl1S C1S 1.757(3) . ? Cl2S C1S 1.765(3) . ? Cl3S C1S 1.761(3) . ? S1 C5 1.722(3) . ? S1 C8 1.708(4) . ? O1 C2 1.236(3) . ? O2 C20 1.233(3) . ? O3 C27 1.234(3) . ? N1 C2 1.365(3) . ? N1 C3 1.411(3) . ? N1 C9 1.467(3) . ? N2 H2 0.85(4) . ? N2 C19 1.454(3) . ? N2 C20 1.351(4) . ? N3 H3 0.88(4) . ? N3 C27 1.344(4) . ? N3 C28 1.462(4) . ? C1 C1 1.368(5) 3_666 ? C1 C2 1.485(4) . ? C1 C4 1.429(3) . ? C1S H1S 1.0000 . ? C3 C4 1.362(4) . ? C3 C5 1.452(4) . ? C4 H4 0.9500 . ? C5 C6 1.364(4) . ? C6 H6 0.9500 . ? C6 C7 1.425(5) . ? C7 H7 0.9500 . ? C7 C8 1.341(6) . ? C8 H8 0.9500 . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C10 1.492(4) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C10 C11 1.535(5) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 C12 1.463(6) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13 0.9500 . ? C13 C14 1.391(4) . ? C13 C18 1.384(4) . ? C14 H14 0.9500 . ? C14 C15 1.392(4) . ? C15 C16 1.392(4) . ? C15 C28 1.511(4) 3_666 ? C16 H16 0.9500 . ? C16 C17 1.388(4) . ? C17 H17 0.9500 . ? C17 C18 1.391(4) . ? C18 C19 1.519(4) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.501(4) . ? C21 C22 1.391(4) . ? C21 C26 1.395(4) . ? C22 H22 0.9500 . ? C22 C23 1.392(5) . ? C23 H23 0.9500 . ? C23 C24 1.384(5) . ? C24 H24 0.9500 . ? C24 C25 1.384(4) . ? C25 C26 1.390(4) . ? C25 C27 1.503(4) . ? C26 H26 0.9500 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N2 H2 O1 0.85(4) 2.10(4) 2.918(3) 164(3) 3_666 yes N3 H3 O1 0.88(4) 2.16(4) 3.039(3) 171(3) 3_666 yes C1S H1S O3 1.00 2.12 3.027(4) 150.4 2_645 yes 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 C5 C6 C7 0.9(4) . . . . ? O2 C20 C21 C22 -13.4(4) . . . . ? O2 C20 C21 C26 172.6(3) . . . . ? N1 C3 C4 C1 -0.3(3) . . . . ? N1 C3 C5 S1 -40.2(4) . . . . ? N1 C3 C5 C6 143.7(3) . . . . ? N1 C9 C10 C11 -179.6(3) . . . . ? N2 C20 C21 C22 162.6(3) . . . . ? N2 C20 C21 C26 -11.4(4) . . . . ? C1 C1 C2 O1 7.1(5) 3_666 . . . ? C1 C1 C2 N1 -174.8(3) 3_666 . . . ? C1 C1 C4 C3 176.6(3) 3_666 . . . ? C2 N1 C3 C4 3.1(3) . . . . ? C2 N1 C3 C5 -174.9(2) . . . . ? C2 N1 C9 C10 95.8(3) . . . . ? C2 C1 C4 C3 -2.3(3) . . . . ? C3 N1 C2 O1 173.7(2) . . . . ? C3 N1 C2 C1 -4.4(3) . . . . ? C3 N1 C9 C10 -73.0(4) . . . . ? C3 C5 C6 C7 177.5(3) . . . . ? C4 C1 C2 O1 -173.9(3) . . . . ? C4 C1 C2 N1 4.2(3) . . . . ? C4 C3 C5 S1 142.1(2) . . . . ? C4 C3 C5 C6 -34.1(5) . . . . ? C5 S1 C8 C7 -1.3(3) . . . . ? C5 C3 C4 C1 177.7(2) . . . . ? C5 C6 C7 C8 -1.9(5) . . . . ? C6 C7 C8 S1 2.0(5) . . . . ? C8 S1 C5 C3 -176.4(3) . . . . ? C8 S1 C5 C6 0.2(3) . . . . ? C9 N1 C2 O1 2.9(4) . . . . ? C9 N1 C2 C1 -175.2(2) . . . . ? C9 N1 C3 C4 173.1(2) . . . . ? C9 N1 C3 C5 -4.9(4) . . . . ? C9 C10 C11 C12 177.6(4) . . . . ? C13 C14 C15 C16 -1.1(4) . . . . ? C13 C14 C15 C28 178.5(3) . . . 3_666 ? C13 C18 C19 N2 -58.7(3) . . . . ? C14 C13 C18 C17 1.7(4) . . . . ? C14 C13 C18 C19 -179.1(3) . . . . ? C14 C15 C16 C17 1.8(4) . . . . ? C15 C16 C17 C18 -0.7(4) . . . . ? C16 C17 C18 C13 -1.0(4) . . . . ? C16 C17 C18 C19 179.7(3) . . . . ? C17 C18 C19 N2 120.5(3) . . . . ? C18 C13 C14 C15 -0.6(4) . . . . ? C19 N2 C20 O2 5.3(4) . . . . ? C19 N2 C20 C21 -170.6(2) . . . . ? C20 N2 C19 C18 116.9(3) . . . . ? C20 C21 C22 C23 -171.4(3) . . . . ? C20 C21 C26 C25 168.2(2) . . . . ? C21 C22 C23 C24 1.3(5) . . . . ? C22 C21 C26 C25 -5.8(4) . . . . ? C22 C23 C24 C25 -2.6(5) . . . . ? C23 C24 C25 C26 -0.4(5) . . . . ? C23 C24 C25 C27 176.1(3) . . . . ? C24 C25 C26 C21 4.6(4) . . . . ? C24 C25 C27 O3 21.0(4) . . . . ? C24 C25 C27 N3 -157.1(3) . . . . ? C26 C21 C22 C23 2.8(5) . . . . ? C26 C25 C27 O3 -162.6(3) . . . . ? C26 C25 C27 N3 19.3(4) . . . . ? C27 N3 C28 C15 -118.3(3) . . . 3_666 ? C27 C25 C26 C21 -171.8(2) . . . . ? C28 N3 C27 O3 -1.3(4) . . . . ? C28 N3 C27 C25 176.8(3) . . . . ? C28 C15 C16 C17 -177.9(3) 3_666 . . . ?