#------------------------------------------------------------------------------ #$Date: 2022-04-03 21:09:45 +0100 (Sun, 03 Apr 2022) $ #$Revision: 274253 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/93/4519397.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_4519397 loop_ _publ_author_name 'Gazdag, Tam\'as' 'Mayer, P\'eter J' 'Kalapos, P\'eter P\'al' 'Holczbauer, Tam\'as' 'El Bakouri, Ouissam' 'London, G\'abor' _publ_section_title ; Unsymmetrical Thienopentalenes: Synthesis, Optoelectronic Properties, and (Anti)aromaticity Analysis. ; _journal_issue 10 _journal_name_full 'ACS omega' _journal_page_first 8336 _journal_page_last 8349 _journal_paper_doi 10.1021/acsomega.1c05618 _journal_volume 7 _journal_year 2022 _chemical_formula_moiety 'C20 H12 S' _chemical_formula_sum 'C20 H12 S' _chemical_formula_weight 284.36 _chemical_melting_point 408 _chemical_name_systematic ; 4-Phenylbenzo[4,5]pentaleno[1,2-c]thiophene ; _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 geom _atom_sites_solution_primary direct _atom_sites_solution_secondary direct _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 99.752(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.5106(7) _cell_length_b 4.9274(2) _cell_length_c 18.1757(9) _cell_measurement_reflns_used 35483 _cell_measurement_temperature 138(2) _cell_measurement_theta_max 27.515 _cell_measurement_theta_min 3.07 _cell_volume 1369.04(11) _computing_cell_refinement ; RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015) ; _computing_data_collection ; RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015) ; _computing_data_reduction ; RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015) ; _computing_molecular_graphics ; Spek, A.L. (2003). J.Appl.Cryst. 36,7-13. Olex2 1.3 (Dolomanov et al., 2009) ; _computing_publication_material ; C. F. Macrae, J. Appl. Cryst., 41, 466-470, 2008 Olex2 1.3 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL-2018/3 (Sheldrick, 2018) ; _computing_structure_solution ; Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. ; _diffrn_ambient_temperature 138(2) _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device RAXIS-RAPID _diffrn_radiation_detector RX _diffrn_radiation_monochromator 'Graphite Monochromator' _diffrn_radiation_source 'Sealed Tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0558 _diffrn_reflns_av_unetI/netI 0.0211 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 36556 _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 25.347 _diffrn_reflns_theta_min 3.197 _exptl_absorpt_coefficient_mu 0.225 _exptl_absorpt_correction_T_max 0.991885 _exptl_absorpt_correction_T_min 0.968289 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; NUMABS, Numerical Absorption correction Program (T.Higashi, 2011) ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.380 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 592 _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.220 _refine_diff_density_max 0.685 _refine_diff_density_min -0.246 _refine_diff_density_rms 0.056 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.168 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 226 _refine_ls_number_reflns 2486 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.168 _refine_ls_R_factor_all 0.0639 _refine_ls_R_factor_gt 0.0580 _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^)+(0.0425P)^2^+1.7212P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1243 _refine_ls_wR_factor_ref 0.1272 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2308 _reflns_number_total 2486 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao1c05618_si_001.cif _cod_data_source_block shelx _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 4519397 _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_min 0.940 _shelx_estimated_absorpt_t_max 0.952 _shelx_res_file ; TITL alap_a.res in P2(1)/c shelx.res created by SHELXL-2018/3 at 12:28:36 on 18-Jun-2020 REM Old TITL alap in P21/c #14 REM SHELXT solution in P2(1)/c: R1 0.138, Rweak 0.014, Alpha 0.044 REM 1.086 for 340 systematic absences, Orientation as input REM Formula found by SHELXT: C24 S CELL 0.71075 15.5106 4.9274 18.1757 90 99.752 90 ZERR 4 0.0007 0.0002 0.0009 0 0.007 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H S UNIT 80 48 4 L.S. 3 PLAN 10 SIZE 0.1 0.1 0.1 temp -135 size 0.25 0.28 0.22 CONF BOND list 4 fmap 2 ACTA MORE -1 BOND $H SHEL 9999 0.83 REM REM REM WGHT 0.042500 1.721200 FVAR 0.62883 S1 3 0.910160 -0.161015 0.718658 11.00000 0.03701 0.02984 = 0.02918 0.00489 0.00330 0.00247 C1 1 0.825595 0.062549 0.687709 11.00000 0.02988 0.02654 = 0.02924 -0.00227 0.00461 0.00118 AFIX 43 H1 2 0.777163 0.093199 0.712388 11.00000 -1.20000 AFIX 0 C2 1 0.837260 0.187574 0.624117 11.00000 0.02841 0.02406 = 0.02845 -0.00592 0.00328 -0.00253 C3 1 0.796942 0.388309 0.569994 11.00000 0.03014 0.02398 = 0.02717 -0.00259 0.00343 -0.00114 C4 1 0.726248 0.551718 0.552333 11.00000 0.03098 0.02151 = 0.02865 -0.00207 0.00603 -0.00116 C5 1 0.737672 0.704666 0.483602 11.00000 0.03425 0.02548 = 0.02889 -0.00344 0.00542 0.00064 C6 1 0.687219 0.904895 0.443270 11.00000 0.04168 0.03432 = 0.03762 0.00558 0.00906 0.00790 AFIX 43 H6 2 0.634548 0.964882 0.458129 11.00000 -1.20000 AFIX 0 C7 1 0.714844 1.017173 0.380540 11.00000 0.04940 0.04511 = 0.04255 0.01298 0.00870 0.01342 AFIX 43 H7 2 0.680991 1.155864 0.353118 11.00000 -1.20000 AFIX 0 C8 1 0.790598 0.929058 0.358010 11.00000 0.05038 0.04053 = 0.03301 0.00980 0.01189 0.00676 AFIX 43 H8 2 0.807893 1.005964 0.314842 11.00000 -1.20000 AFIX 0 C9 1 0.842143 0.728468 0.397797 11.00000 0.04024 0.03253 = 0.02826 -0.00080 0.00723 0.00025 AFIX 43 H9 2 0.894176 0.667785 0.381948 11.00000 -1.20000 AFIX 0 C10 1 0.816371 0.619346 0.460622 11.00000 0.03311 0.02420 = 0.02806 -0.00178 0.00378 0.00013 C11 1 0.855402 0.418406 0.514864 11.00000 0.02850 0.02433 = 0.02554 -0.00424 0.00603 -0.00246 C12 1 0.925673 0.252033 0.531181 11.00000 0.03174 0.02919 = 0.02894 -0.00214 0.00855 -0.00149 AFIX 43 H12 2 0.972076 0.235381 0.503415 11.00000 -1.20000 AFIX 0 C13 1 0.917286 0.103055 0.599041 11.00000 0.02997 0.02447 = 0.02725 -0.00318 0.00190 -0.00040 C14 1 0.962530 -0.084158 0.644642 11.00000 0.02998 0.02853 = 0.03031 -0.00244 0.00506 0.00476 AFIX 43 H14 2 1.016165 -0.163067 0.636921 11.00000 -1.20000 AFIX 0 C15 1 0.650267 0.567757 0.591060 11.00000 0.03112 0.02047 = 0.02801 -0.00126 0.00412 0.00122 C18 1 0.506136 0.579677 0.664840 11.00000 0.03416 0.03451 = 0.03969 0.00233 0.01485 0.00643 PART 1 AFIX 43 H18 2 0.457849 0.586140 0.690717 10.50000 -1.20000 AFIX 43 PART 2 H18A 2 0.454641 0.581996 0.686651 10.50000 -1.20000 AFIX 0 PART 1 C16 1 0.658233 0.566648 0.667092 10.50000 0.02623 0.02124 = 0.02843 0.00123 0.00155 0.00005 AFIX 43 H16 2 0.715185 0.559659 0.696157 10.50000 -1.20000 AFIX 0 C17 1 0.586863 0.575274 0.703546 10.50000 0.04186 0.02551 = 0.02964 0.00354 0.00971 0.00880 AFIX 43 H17 2 0.595643 0.578062 0.756553 10.50000 -1.20000 AFIX 0 C19 1 0.490545 0.574921 0.585576 10.50000 0.02680 0.02847 = 0.03987 0.00109 0.00126 0.00295 AFIX 43 H19 2 0.432536 0.575016 0.558439 10.50000 -1.20000 AFIX 0 C20 1 0.561669 0.570139 0.548634 10.50000 0.03481 0.02504 = 0.02691 0.00063 0.00235 0.00325 AFIX 43 H20 2 0.552687 0.568412 0.495619 10.50000 -1.20000 AFIX 0 PART 2 C16A 1 0.612965 0.815211 0.604539 10.50000 0.03597 0.02303 = 0.03573 -0.00117 0.00641 -0.00028 AFIX 43 H16A 2 0.636173 0.979620 0.588807 10.50000 -1.20000 AFIX 0 C17A 1 0.541085 0.819856 0.641409 10.50000 0.04233 0.03075 = 0.03722 -0.00596 0.00839 0.00943 AFIX 43 H17A 2 0.515489 0.988842 0.650738 10.50000 -1.20000 AFIX 0 C19A 1 0.548638 0.338317 0.655385 10.50000 0.04071 0.03595 = 0.03188 0.00783 0.00998 -0.00153 AFIX 43 H19A 2 0.528168 0.174463 0.673928 10.50000 -1.20000 AFIX 0 C20A 1 0.620794 0.331530 0.619206 10.50000 0.03073 0.02589 = 0.03104 0.00007 0.00160 0.00194 AFIX 43 H20A 2 0.649734 0.164553 0.613883 10.50000 -1.20000 AFIX 0 HKLF 4 REM alap_a.res in P2(1)/c REM wR2 = 0.1272, GooF = S = 1.168, Restrained GooF = 1.168 for all data REM R1 = 0.0580 for 2308 Fo > 4sig(Fo) and 0.0639 for all 2486 data REM 226 parameters refined using 0 restraints END WGHT 0.0425 1.7212 REM Highest difference peak 0.685, deepest hole -0.246, 1-sigma level 0.056 Q1 1 0.8033 0.2812 0.6006 11.00000 0.05 0.33 Q2 1 0.8648 -0.0309 0.6910 11.00000 0.05 0.32 Q3 1 0.9413 -0.0975 0.6765 11.00000 0.05 0.31 Q4 1 0.8397 0.5032 0.4857 11.00000 0.05 0.25 Q5 1 0.8250 0.3816 0.5380 11.00000 0.05 0.24 Q6 1 0.6833 0.9086 0.3579 11.00000 0.05 0.23 Q7 1 0.7667 0.6340 0.4616 11.00000 0.05 0.23 Q8 1 0.7765 0.6747 0.4769 11.00000 0.05 0.22 Q9 1 0.7634 0.4795 0.5849 11.00000 0.05 0.22 Q10 1 0.7591 1.0142 0.3780 11.00000 0.05 0.22 ; _shelx_res_checksum 25663 _shelx_hkl_file ; 0 0 3 1.24 1.59 0 0 3 -1.08 1.78 0 0 3 -0.51 1.53 0 0 3 -1.69 2.01 0 0 3 -5.03 3.12 0 0 -3 -1.82 1.66 0 0 -3 -1.97 1.40 0 0 -3 1.37 1.82 0 0 -3 -0.38 3.41 0 0 4 1745.54 47.96 0 0 4 1853.54 56.18 0 0 4 1766.53 52.01 0 0 4 1815.86 51.78 0 0 4 1800.86 51.18 0 0 -4 1829.33 54.62 0 0 -4 1739.02 51.02 0 0 -4 1702.77 53.12 0 0 -4 1898.00 59.59 0 0 5 -0.29 3.76 0 0 5 1.27 2.48 0 0 5 1.69 2.01 0 0 5 4.36 4.90 0 0 5 2.64 3.06 0 0 -5 2.96 2.23 0 0 -5 2.07 2.01 0 0 -5 -1.40 2.55 0 0 -5 8.09 4.81 0 0 -5 10.70 3.12 0 0 6 10.51 2.45 0 0 6 7.74 2.71 0 0 6 6.97 2.17 0 0 6 6.40 2.99 0 0 6 18.18 4.78 0 0 -6 10.99 4.01 0 0 -6 10.38 2.13 0 0 -6 10.32 2.77 0 0 -6 5.99 2.93 0 0 -6 7.52 3.09 0 0 7 1.59 2.42 0 0 7 0.64 4.33 0 0 7 1.11 3.34 0 0 7 -4.14 2.90 0 0 7 1.34 2.93 0 0 -7 3.22 3.76 0 0 -7 -0.83 3.41 0 0 -7 1.08 4.14 0 0 -7 -0.19 2.96 0 0 -7 1.46 4.78 0 0 8 11.02 4.87 0 0 8 15.45 3.31 0 0 8 15.03 2.58 0 0 8 27.55 6.02 0 0 8 26.72 3.85 0 0 -8 13.73 2.80 0 0 -8 11.31 2.68 0 0 -8 12.61 3.28 0 0 -8 27.61 5.76 0 0 -8 15.73 3.92 0 0 9 -2.90 2.93 0 0 9 5.13 3.09 0 0 9 4.94 3.95 0 0 9 -1.34 5.70 0 0 9 -9.55 5.86 0 0 -9 6.56 4.49 0 0 -9 1.02 4.27 0 0 -9 -6.75 4.87 0 0 -9 0.61 3.50 0 0 -9 -0.96 3.60 0 0 10 13.76 3.18 0 0 10 13.41 5.38 0 0 10 7.77 4.30 0 0 10 13.79 3.69 0 0 10 8.34 3.89 0 0 -10 16.53 4.94 0 0 -10 10.83 2.87 0 0 -10 8.34 3.54 0 0 -10 3.89 3.79 0 0 -10 13.92 6.21 0 0 11 3.89 5.16 0 0 11 -2.64 3.41 0 0 11 2.48 2.68 0 0 11 1.08 3.66 0 0 11 -2.80 3.95 0 0 -11 0.41 3.06 0 0 -11 3.15 2.83 0 0 -11 1.53 3.41 0 0 -11 5.38 6.18 0 0 -11 2.29 3.79 0 0 12 367.26 10.83 0 0 12 371.98 14.43 0 0 12 366.91 12.58 0 0 12 340.80 15.06 0 0 12 362.52 16.50 0 0 -12 348.89 13.66 0 0 -12 351.85 13.18 0 0 -12 320.45 14.49 0 0 -12 347.29 11.72 0 0 -12 339.55 11.85 0 0 13 -1.15 3.82 0 0 13 -1.56 6.27 0 0 13 2.39 3.03 0 0 13 3.76 4.30 0 0 13 11.31 4.78 0 0 -13 2.55 5.76 0 0 -13 -1.97 3.38 0 0 -13 -1.78 3.92 0 0 -13 5.32 4.43 0 0 -13 8.18 7.10 0 0 14 49.01 8.50 0 0 14 52.55 5.41 0 0 14 47.10 4.27 0 0 14 50.29 5.80 0 0 14 41.47 6.50 0 0 -14 48.73 5.06 0 0 -14 49.78 7.13 0 0 -14 43.22 8.18 0 0 -14 50.61 9.36 0 0 -14 47.29 6.18 0 0 15 -1.53 4.65 0 0 15 3.82 7.45 0 0 15 -1.82 5.54 0 0 15 4.65 8.28 0 0 15 3.60 8.89 0 0 -15 -3.82 6.82 0 0 -15 0.99 6.15 0 0 -15 -1.43 7.23 0 0 -15 0.45 5.22 0 0 -15 -3.76 5.22 0 0 16 256.37 10.76 0 0 16 243.92 10.99 0 0 16 233.44 8.66 0 0 16 228.76 11.34 0 0 16 235.61 11.72 0 0 -16 212.07 9.59 0 0 -16 227.42 11.56 0 0 -16 227.36 16.66 0 0 17 12.32 7.99 0 0 17 0.96 5.35 0 0 17 -0.06 6.11 0 0 17 1.08 5.86 0 0 17 -5.99 6.21 0 0 -17 4.78 4.49 0 0 -17 6.34 7.36 0 0 -17 19.01 9.68 0 0 -17 -2.61 6.11 0 0 18 90.03 7.42 0 0 18 99.36 11.97 0 0 18 77.96 5.92 0 0 18 84.84 11.97 0 0 18 76.02 13.66 0 0 -18 66.72 10.38 0 0 -18 76.75 6.66 0 0 -18 61.34 7.36 0 0 -18 87.10 13.79 0 0 -18 80.83 8.76 0 0 19 6.78 8.98 0 0 19 -7.52 5.80 0 0 19 -3.60 6.97 0 0 19 2.83 6.02 0 0 19 5.41 6.56 0 0 -19 1.43 5.19 0 0 -19 -7.13 7.77 0 0 -19 -0.25 8.79 0 0 -19 -1.21 6.62 0 0 -19 0.22 10.61 0 0 20 6.37 6.21 0 0 20 1.27 6.31 0 0 20 0.22 7.17 0 0 20 17.64 6.69 0 0 20 7.32 7.20 0 0 -20 -0.83 8.92 0 0 -20 3.89 5.22 0 0 -20 7.83 9.84 0 0 -20 26.53 11.78 0 0 -20 14.59 6.91 0 0 21 8.34 6.53 0 0 21 15.19 10.67 0 0 21 0.22 4.78 0 0 21 -5.48 10.51 0 0 -21 2.07 9.20 0 0 -21 9.81 5.80 0 0 -21 -2.39 6.82 0 0 -21 10.70 13.18 0 0 -21 0.32 11.78 0 0 22 11.78 11.37 0 0 22 12.61 7.26 0 0 22 10.22 8.92 0 0 22 5.51 8.06 0 0 -22 3.34 6.34 0 0 -22 6.97 10.16 0 0 -22 12.39 11.53 0 0 -22 1.66 9.55 0 0 -22 9.71 12.93 0 0 23 15.86 7.61 0 0 23 9.52 12.29 0 0 23 2.77 5.73 0 0 23 -10.35 8.38 0 0 -23 0.45 11.02 0 0 -23 4.87 6.59 0 0 -23 4.81 7.61 0 0 -23 12.32 15.64 0 0 -23 4.04 8.57 0 -1 0 7.80 3.15 0 1 0 3.28 3.15 0 1 0 1.15 2.87 0 -1 0 2.10 2.87 0 -1 0 3.22 2.52 0 1 0 -0.96 2.36 0 1 0 3.66 3.03 0 -1 0 7.20 2.87 0 1 0 -1.31 2.39 0 -1 0 4.52 2.58 0 1 1 416.43 11.69 0 -1 1 404.11 8.76 0 1 1 430.26 10.57 0 -1 1 440.10 10.38 0 1 1 421.62 11.75 0 -1 1 401.02 12.55 0 1 1 436.66 10.57 0 -1 1 440.57 11.43 0 -1 -1 408.89 9.14 0 1 -1 405.35 8.60 0 -1 -1 428.92 9.97 0 1 -1 428.92 10.38 0 -1 -1 420.48 9.33 0 -1 -1 430.32 13.60 0 -1 -1 417.58 7.10 0 1 -1 433.73 11.69 0 1 2 480.70 11.24 0 1 2 486.31 11.85 0 -1 2 500.67 11.94 0 1 2 485.61 10.67 0 -1 2 465.96 14.24 0 1 2 492.77 11.85 0 -1 2 483.76 10.86 0 -1 -2 480.86 11.50 0 1 -2 463.60 7.93 0 -1 -2 485.54 14.68 0 1 -2 504.08 15.89 0 1 -2 481.50 11.11 0 -1 -2 496.53 11.85 0 -1 -2 495.80 7.45 0 1 -2 478.70 11.46 0 1 3 3295.07 127.01 0 -1 3 3254.31 117.99 0 1 3 3363.25 129.78 0 -1 3 3581.54 147.77 0 -1 3 3307.04 127.71 0 1 3 3423.54 134.90 0 -1 3 3412.24 131.91 0 -1 -3 3272.36 126.24 0 1 -3 3555.13 126.24 0 -1 -3 3309.40 126.72 0 1 -3 3406.15 141.56 0 1 -3 3283.86 134.71 0 -1 -3 3338.48 131.94 0 1 -3 3377.55 131.27 0 -1 -3 3591.28 125.54 0 -1 4 3052.78 99.46 0 1 4 2860.16 103.85 0 -1 4 2893.00 99.17 0 1 4 2893.64 103.85 0 -1 4 3015.36 117.48 0 -1 4 2740.42 98.98 0 1 4 3000.16 117.23 0 -1 4 3001.25 116.37 0 -1 -4 2857.01 103.34 0 1 -4 2864.53 96.69 0 1 -4 2895.26 106.27 0 -1 -4 2710.39 103.31 0 1 -4 2926.15 108.34 0 1 -4 2845.64 102.87 0 -1 -4 2966.47 110.25 0 1 -4 2954.40 114.78 0 -1 -4 2975.77 99.81 0 -1 5 48.60 2.64 0 1 5 43.63 5.99 0 -1 5 47.90 3.06 0 1 5 48.38 3.38 0 -1 5 44.87 5.80 0 -1 5 47.52 3.54 0 1 5 49.52 3.92 0 -1 5 52.55 4.24 0 -1 -5 54.46 3.73 0 1 -5 49.27 2.96 0 1 -5 47.52 4.33 0 -1 -5 51.62 3.22 0 1 -5 45.19 5.96 0 1 -5 57.61 5.41 0 -1 -5 57.80 5.96 0 1 -5 50.22 6.69 0 -1 -5 54.30 3.18 0 -1 6 71.40 3.28 0 1 6 83.79 6.82 0 -1 6 70.10 2.58 0 1 6 83.18 5.61 0 -1 6 74.52 4.24 0 -1 6 74.87 3.98 0 1 6 79.81 4.36 0 -1 6 85.13 7.42 0 -1 -6 78.03 6.37 0 1 -6 76.66 3.69 0 1 -6 74.94 3.31 0 -1 -6 72.26 3.60 0 1 -6 75.10 6.24 0 1 -6 77.96 4.11 0 -1 -6 80.61 6.85 0 1 -6 76.11 7.58 0 -1 -6 75.06 4.11 0 -1 7 69.20 2.48 0 1 7 66.56 4.49 0 -1 7 69.97 4.11 0 -1 7 65.38 3.44 0 1 7 60.48 3.76 0 -1 7 65.83 6.85 0 -1 7 75.92 6.88 0 1 7 60.61 4.55 0 -1 7 69.11 5.45 0 1 7 73.31 5.06 0 1 -7 65.57 2.48 0 -1 -7 73.57 4.49 0 1 -7 64.27 2.83 0 1 -7 64.36 5.25 0 -1 -7 68.28 6.05 0 1 -7 71.05 4.55 0 1 -7 67.07 4.62 0 -1 -7 59.49 4.78 0 -1 -7 78.89 5.10 0 -1 8 601.75 12.83 0 1 8 623.35 16.72 0 -1 8 586.50 13.31 0 -1 8 585.22 17.10 0 1 8 610.03 18.69 0 -1 8 585.80 20.86 0 -1 8 605.45 16.21 0 1 8 600.73 16.37 0 -1 8 653.73 23.09 0 1 8 595.57 14.39 0 1 -8 572.10 14.49 0 -1 -8 585.26 16.08 0 1 -8 604.17 18.03 0 -1 -8 606.47 15.41 0 1 -8 625.38 20.99 0 1 -8 599.01 20.51 0 -1 -8 582.07 16.94 0 1 -8 651.31 24.20 0 -1 -8 606.08 14.43 0 -1 9 584.46 12.99 0 1 9 589.17 16.31 0 -1 9 571.37 15.73 0 -1 9 584.94 14.08 0 1 9 557.55 17.58 0 -1 9 568.35 19.71 0 -1 9 568.38 19.62 0 1 9 583.03 16.05 0 -1 9 598.31 17.74 0 1 9 570.35 14.81 0 1 -9 546.27 12.39 0 -1 -9 580.77 20.32 0 1 -9 576.47 17.64 0 1 -9 550.70 16.02 0 1 -9 575.19 16.21 0 -1 -9 576.85 16.85 0 1 -9 600.57 22.83 0 -1 -9 562.61 17.13 0 -1 10 19.36 2.58 0 1 10 26.40 6.82 0 -1 10 23.76 4.20 0 1 10 26.82 4.17 0 -1 10 22.13 2.96 0 1 10 13.76 4.97 0 -1 10 23.31 6.21 0 -1 10 25.35 6.31 0 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-3 5 59.40 3.44 0 3 5 51.40 8.38 0 -3 5 58.31 9.14 0 3 5 51.91 7.48 0 -3 5 52.17 7.87 0 3 5 55.64 9.33 0 -3 5 55.45 7.52 0 -3 -5 56.88 4.59 0 3 -5 55.99 2.55 0 -3 -5 50.86 5.41 0 3 -5 51.69 8.95 0 3 -5 50.89 5.16 0 -3 -5 53.06 9.20 0 3 -5 49.04 6.46 0 3 -5 49.59 4.59 0 3 6 10.67 6.88 0 -3 6 11.21 2.52 0 3 6 15.10 7.55 0 -3 6 22.32 8.34 0 3 6 7.90 4.14 0 -3 6 6.31 4.36 0 3 6 2.13 7.99 0 -3 6 9.90 4.30 0 -3 -6 13.98 6.43 0 3 -6 7.52 2.77 0 -3 -6 1.94 4.75 0 3 -6 7.80 4.84 0 3 -6 2.74 7.07 0 -3 -6 11.15 5.19 0 3 -6 6.91 6.53 0 3 7 294.24 10.99 0 -3 7 283.06 7.29 0 3 7 297.36 10.89 0 -3 7 300.51 16.91 0 3 7 293.57 10.25 0 -3 7 293.63 11.02 0 3 7 300.54 11.78 0 -3 7 295.19 10.83 0 -3 -7 291.72 10.80 0 3 -7 290.29 7.83 0 -3 -7 296.98 15.54 0 3 -7 285.03 16.08 0 3 -7 292.45 15.41 0 -3 -7 278.15 11.78 0 3 -7 287.36 15.00 0 -3 8 0.61 2.13 0 3 8 -0.25 4.75 0 -3 8 4.20 2.42 0 3 8 -0.29 4.68 0 -3 8 3.98 8.57 0 3 8 6.34 4.14 0 -3 8 -6.56 6.85 0 3 8 -4.55 5.19 0 -3 8 13.31 7.58 0 -3 -8 2.83 7.32 0 3 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120.99 10.70 0 -3 -11 130.70 12.77 0 3 -11 106.31 13.34 0 3 -11 123.60 8.41 0 -3 -11 126.08 13.98 0 3 -11 126.88 9.24 0 -3 12 3.69 2.93 0 3 12 13.18 6.27 0 -3 12 2.99 3.15 0 3 12 2.13 5.10 0 -3 12 -7.77 6.02 0 3 12 -2.42 5.06 0 -3 12 2.64 8.50 0 3 12 13.03 9.46 0 -3 12 9.52 6.27 0 -3 -12 1.97 5.64 0 3 -12 3.41 4.55 0 -3 -12 1.27 5.29 0 3 -12 -4.78 9.08 0 3 -12 8.50 5.83 0 -3 -12 2.68 6.24 0 -3 -12 1.69 2.42 0 3 -12 14.94 6.43 0 -3 -12 0.96 2.77 0 -3 13 60.16 3.25 0 3 13 85.13 8.76 0 -3 13 60.86 5.10 0 3 13 75.32 7.74 0 3 13 76.53 10.29 0 -3 13 73.57 8.06 0 3 13 73.85 7.01 0 -3 13 63.54 6.75 0 3 13 64.97 12.29 0 -3 13 73.31 8.73 0 -3 -13 71.37 7.26 0 3 -13 60.13 6.27 0 -3 -13 77.04 7.17 0 3 -13 64.36 7.87 0 3 -13 75.89 8.15 0 -3 -13 64.78 8.41 0 3 -13 64.71 8.22 0 -3 14 41.21 2.99 0 3 14 43.44 7.48 0 -3 14 36.34 4.94 0 3 14 45.67 7.64 0 3 14 44.11 10.03 0 -3 14 48.15 7.55 0 -3 14 38.92 6.66 0 3 14 34.08 11.34 0 -3 -14 48.12 6.94 0 3 -14 41.27 5.99 0 -3 -14 42.10 6.72 0 3 -14 37.13 7.61 0 3 -14 43.50 11.31 0 -3 -14 35.06 12.93 0 3 -14 48.09 7.80 0 -3 -14 30.70 4.81 0 -3 15 4.81 2.48 0 3 15 3.22 6.85 0 -3 15 5.89 4.55 0 3 15 7.39 11.15 0 3 15 -8.50 8.82 0 -3 15 15.83 11.21 0 -3 15 0.19 6.37 0 3 15 -0.96 6.37 0 -3 15 11.53 7.32 0 -3 -15 -11.88 9.87 0 3 -15 4.49 5.16 0 -3 -15 1.37 9.24 0 3 -15 0.67 6.50 0 3 -15 -2.29 10.25 0 -3 -15 2.83 10.67 0 -3 -15 6.15 4.43 0 -3 16 15.32 3.12 0 3 16 19.11 12.48 0 -3 16 15.25 5.45 0 3 16 17.32 7.90 0 3 16 26.08 5.83 0 -3 16 29.87 13.03 0 -3 16 32.10 10.67 0 3 16 29.97 7.36 0 -3 16 26.02 8.76 0 -3 -16 21.02 6.97 0 3 -16 12.55 9.46 0 -3 -16 30.83 10.32 0 3 -16 17.96 11.05 0 3 -16 21.69 7.55 0 -3 -16 14.01 7.77 0 -3 -16 15.76 5.35 0 3 -16 21.05 7.96 0 -3 17 6.85 5.19 0 3 17 16.34 12.26 0 -3 17 0.86 3.57 0 3 17 0.03 14.24 0 3 17 1.97 5.48 0 -3 17 17.77 7.39 0 -3 17 -3.82 11.08 0 3 17 6.02 11.37 0 -3 -17 11.69 10.45 0 3 -17 -0.38 8.98 0 -3 -17 2.58 9.90 0 3 -17 14.94 10.80 0 3 -17 0.76 7.36 0 -3 -17 1.08 7.61 0 -3 -17 6.69 5.89 0 -3 18 15.19 6.11 0 3 18 26.02 13.54 0 -3 18 16.27 7.17 0 3 18 35.41 9.27 0 3 18 22.04 6.15 0 -3 18 22.17 8.31 0 -3 18 24.68 11.62 0 3 18 17.58 7.87 0 -3 18 27.23 10.03 0 -3 -18 16.85 7.64 0 3 -18 31.82 6.59 0 -3 -18 26.59 11.02 0 3 -18 17.96 12.42 0 3 -18 22.83 13.15 0 -3 -18 6.34 9.04 0 -3 -18 18.12 4.68 0 3 19 47.61 15.76 0 3 19 49.52 10.54 0 3 19 42.29 12.13 0 -3 19 68.15 13.47 0 3 19 41.37 8.79 0 -3 -19 50.38 8.73 0 3 -19 52.68 7.32 0 -3 -19 39.55 12.39 0 3 -19 46.50 13.79 0 3 -19 43.57 9.62 0 -3 -19 53.69 10.80 0 -3 -19 32.32 8.41 0 3 20 9.43 9.30 0 3 20 -8.60 14.65 0 3 20 3.18 10.48 0 -3 20 26.59 12.07 0 3 20 1.34 13.50 0 -3 -20 -7.20 7.83 0 3 -20 2.48 10.73 0 -3 -20 14.81 11.88 0 3 -20 -3.50 12.74 0 3 -20 22.17 13.25 0 -3 -20 18.73 9.65 0 3 -20 5.89 8.98 0 -4 0 389.40 11.85 0 4 0 386.15 15.41 0 4 0 390.83 16.37 0 -4 0 389.75 16.91 0 -4 0 381.37 14.52 0 4 0 397.17 14.94 0 4 0 389.97 16.72 0 4 0 371.53 9.39 0 -4 0 367.01 12.23 0 -4 1 802.10 25.99 0 4 1 778.22 28.73 0 4 1 762.01 27.80 0 -4 1 741.85 28.31 0 -4 1 719.01 24.71 0 4 1 756.78 25.32 0 4 1 751.91 28.73 0 4 1 754.68 20.48 0 -4 1 743.31 24.27 0 -4 -1 762.90 26.69 0 4 -1 800.86 21.94 0 4 -1 756.43 35.83 0 -4 -1 764.40 36.37 0 -4 -1 740.57 25.32 0 4 -1 784.91 25.67 0 4 -1 781.43 28.95 0 4 -1 713.60 22.90 0 -4 -1 744.36 21.21 0 -4 2 43.54 5.38 0 4 2 41.59 7.87 0 4 2 48.25 6.78 0 -4 2 46.34 7.42 0 4 2 43.12 7.36 0 4 2 41.62 2.99 0 -4 2 49.04 6.34 0 -4 -2 47.52 4.52 0 4 -2 43.76 5.76 0 4 -2 37.45 11.66 0 -4 -2 33.44 7.32 0 -4 -2 37.32 6.46 0 4 -2 38.60 6.46 0 4 -2 43.85 3.69 0 -4 -2 40.10 3.47 0 -4 3 10.00 4.20 0 4 3 9.27 6.82 0 4 3 18.82 9.71 0 -4 3 3.79 10.67 0 -4 3 -11.97 8.69 0 4 3 8.28 8.57 0 4 3 1.62 6.34 0 4 3 7.61 1.62 0 -4 3 12.45 5.99 0 -4 -3 9.01 6.43 0 4 -3 11.50 4.36 0 4 -3 6.43 6.11 0 -4 -3 4.43 6.43 0 -4 -3 4.49 5.13 0 4 -3 4.46 5.32 0 4 -3 0.86 10.38 0 -4 -3 4.04 10.70 0 4 -3 3.63 3.25 0 -4 -3 7.23 1.88 0 -4 4 2.17 3.89 0 4 4 6.24 7.26 0 4 4 20.03 9.43 0 -4 4 1.43 10.19 0 -4 4 8.06 5.32 0 4 4 7.36 5.16 0 4 4 0.13 6.46 0 -4 4 2.64 6.53 0 -4 -4 7.42 4.30 0 4 -4 6.88 4.11 0 4 -4 2.23 9.65 0 -4 -4 5.54 9.71 0 4 -4 1.08 5.51 0 4 -4 0.67 6.43 0 -4 -4 -1.05 6.50 0 4 -4 7.01 3.63 0 -4 5 43.79 4.33 0 4 5 46.05 6.15 0 4 5 47.01 6.91 0 -4 5 52.74 7.74 0 4 5 49.01 6.24 0 -4 5 37.74 6.24 0 4 5 49.39 7.61 0 -4 5 45.06 8.22 0 -4 -5 35.54 8.60 0 4 -5 45.25 3.18 0 4 -5 49.39 7.10 0 -4 -5 49.97 7.23 0 4 -5 44.84 6.56 0 -4 -5 39.24 7.68 0 4 -5 53.41 7.99 0 4 -5 44.17 7.90 0 -4 6 20.19 2.32 0 4 6 19.43 9.36 0 4 6 24.68 6.46 0 -4 6 18.34 7.32 0 4 6 32.48 5.92 0 -4 6 20.67 5.86 0 4 6 21.18 6.97 0 -4 6 26.11 5.25 0 -4 -6 25.35 5.41 0 4 -6 24.36 4.01 0 4 -6 14.55 6.82 0 -4 -6 31.72 10.41 0 4 -6 20.61 6.31 0 -4 -6 15.32 7.52 0 4 -6 19.43 12.45 0 4 -6 25.73 5.06 0 -4 7 23.41 3.22 0 4 7 25.76 6.02 0 4 7 27.71 6.62 0 -4 7 15.86 7.52 0 4 7 16.82 9.39 0 -4 7 20.22 9.75 0 4 7 16.21 7.13 0 -4 7 28.66 5.57 0 -4 -7 2.83 9.08 0 4 -7 17.99 3.69 0 4 -7 16.40 6.85 0 -4 -7 26.24 6.72 0 4 -7 24.55 6.50 0 -4 -7 13.12 12.45 0 4 -7 16.59 7.90 0 4 8 43.47 6.59 0 4 8 35.13 7.04 0 -4 8 33.41 8.41 0 4 8 37.99 6.46 0 -4 8 37.68 6.78 0 4 8 28.95 7.74 0 -4 8 50.06 9.97 0 -4 -8 35.89 6.40 0 4 -8 31.75 3.76 0 4 -8 36.11 6.27 0 -4 -8 49.43 11.02 0 4 -8 46.31 7.68 0 4 -8 38.50 10.92 0 -4 -8 25.16 8.06 0 4 -8 33.34 7.96 0 4 -8 38.98 6.05 0 4 9 78.06 12.55 0 4 9 76.91 7.99 0 -4 9 75.70 14.11 0 4 9 83.41 11.56 0 -4 9 64.71 11.46 0 4 9 78.66 8.31 0 -4 9 88.63 11.62 0 -4 -9 68.98 7.48 0 4 -9 73.98 10.86 0 -4 -9 71.85 8.18 0 4 -9 79.65 9.08 0 4 -9 79.59 12.96 0 -4 -9 92.71 14.52 0 4 -9 66.47 7.39 0 -4 10 13.18 2.45 0 -4 10 10.99 2.61 0 4 10 9.84 6.88 0 4 10 29.65 10.35 0 -4 10 18.85 11.85 0 4 10 21.47 6.05 0 -4 10 7.10 6.21 0 4 10 13.54 10.64 0 -4 10 10.06 6.46 0 -4 -10 13.12 9.49 0 4 -10 12.23 2.61 0 4 -10 2.93 9.04 0 -4 -10 25.06 10.45 0 4 -10 19.71 6.34 0 -4 -10 3.41 7.77 0 4 -10 18.95 6.08 0 -4 11 7.13 2.23 0 4 11 10.64 6.59 0 -4 11 4.65 2.42 0 4 11 28.12 9.81 0 -4 11 14.84 7.39 0 4 11 11.34 9.27 0 -4 11 6.11 9.62 0 4 11 1.27 11.11 0 -4 11 9.62 6.75 0 -4 -11 11.05 6.08 0 4 -11 4.62 2.48 0 4 -11 9.87 5.64 0 -4 -11 13.18 6.75 0 4 -11 14.75 6.85 0 4 -11 10.16 6.46 0 -4 -11 9.08 11.40 0 -4 12 1.43 2.20 0 4 12 0.03 7.29 0 -4 12 2.90 2.26 0 4 12 -0.99 9.68 0 -4 12 -4.33 7.29 0 4 12 3.47 5.86 0 -4 12 -2.52 6.21 0 4 12 14.11 10.99 0 -4 -12 -10.51 9.75 0 4 -12 4.36 5.22 0 -4 -12 0.64 6.66 0 4 -12 2.39 6.53 0 4 -12 -0.35 6.21 0 -4 -12 8.44 7.20 0 -4 13 3.85 2.36 0 4 13 6.94 7.45 0 -4 13 6.15 2.39 0 4 13 6.34 6.21 0 -4 13 12.13 7.48 0 4 13 -2.90 6.21 0 -4 13 3.15 6.78 0 4 13 14.94 7.48 0 -4 -13 2.55 6.50 0 4 -13 11.50 5.70 0 -4 -13 2.71 10.83 0 4 -13 0.48 11.27 0 4 -13 10.22 10.99 0 -4 -13 1.75 7.58 0 4 14 80.29 10.41 0 4 14 90.22 8.89 0 4 14 82.99 13.28 0 -4 14 76.72 13.44 0 4 14 87.13 10.06 0 -4 14 76.02 10.38 0 -4 -14 69.49 8.82 0 4 -14 73.34 12.26 0 -4 -14 79.40 14.01 0 4 -14 81.37 15.10 0 4 -14 95.76 14.84 0 -4 -14 69.94 16.21 0 4 15 32.36 8.57 0 4 15 29.33 7.10 0 -4 15 20.83 8.98 0 4 15 24.20 7.42 0 -4 15 29.81 11.50 0 4 15 45.99 12.71 0 -4 -15 32.36 12.13 0 4 -15 22.10 10.70 0 -4 -15 29.65 12.39 0 4 -15 17.77 13.50 0 4 -15 18.82 8.57 0 -4 -15 12.58 9.43 0 4 16 21.91 9.11 0 4 16 6.21 9.43 0 4 16 44.97 11.82 0 -4 16 29.33 9.39 0 4 16 27.39 7.68 0 -4 16 32.64 7.93 0 4 16 30.73 13.57 0 -4 -16 24.75 8.44 0 4 -16 27.04 7.13 0 -4 -16 33.95 8.38 0 4 -16 36.15 9.17 0 4 -16 34.52 8.73 0 -4 -16 32.61 10.48 0 4 17 118.12 12.74 0 4 17 95.67 19.17 0 4 17 127.55 16.34 0 -4 17 119.30 14.49 0 4 17 100.61 10.64 0 -4 17 115.80 10.89 0 4 17 106.66 11.31 0 -4 17 103.22 13.69 0 -4 -17 100.54 17.68 0 4 -17 104.01 10.51 0 -4 -17 115.80 11.34 0 4 -17 86.24 12.42 0 4 -17 118.06 17.77 0 -4 -17 103.25 14.68 0 4 18 22.74 10.10 0 4 18 15.25 11.27 0 4 18 11.18 12.74 0 -4 18 27.10 16.88 0 4 18 17.58 12.74 0 -4 18 12.13 8.41 0 4 18 14.24 9.20 0 -4 -18 21.11 9.94 0 4 -18 34.08 11.78 0 -4 -18 23.76 8.34 0 4 -18 16.05 9.59 0 4 -18 17.36 9.65 0 -4 -18 24.36 17.90 0 4 -18 8.18 9.87 0 -5 0 1.15 3.89 0 5 0 8.89 6.27 0 5 0 5.99 6.59 0 -5 0 -2.29 11.78 0 -5 0 1.88 6.08 0 5 0 2.48 9.59 0 5 0 5.89 12.13 0 5 0 1.78 3.98 0 -5 0 1.56 2.83 0 -5 1 28.41 6.31 0 5 1 26.88 7.77 0 5 1 11.02 7.58 0 -5 1 21.08 7.93 0 -5 1 30.38 10.35 0 5 1 13.22 10.51 0 5 1 24.71 8.06 0 5 1 23.34 2.42 0 -5 1 29.65 5.76 0 -5 -1 30.41 7.42 0 5 -1 26.62 7.01 0 5 -1 15.25 11.82 0 -5 -1 22.04 8.12 0 -5 -1 23.38 6.53 0 5 -1 28.03 6.56 0 5 -1 21.43 12.87 0 5 -1 22.36 3.31 0 -5 -1 20.99 4.59 0 -5 2 17.45 5.67 0 5 2 8.73 7.93 0 5 2 21.18 11.27 0 -5 2 21.34 12.39 0 -5 2 15.96 6.24 0 5 2 9.81 6.40 0 5 2 8.50 7.42 0 5 2 8.79 2.61 0 -5 2 16.50 5.86 0 -5 -2 4.68 7.13 0 5 -2 13.06 3.73 0 5 -2 10.99 7.39 0 -5 -2 17.42 7.99 0 -5 -2 13.82 6.11 0 5 -2 15.13 6.50 0 5 -2 15.83 7.83 0 5 -2 6.21 5.35 0 -5 -2 5.64 3.12 0 -5 3 6.85 5.51 0 5 3 12.61 8.38 0 5 3 10.67 6.75 0 -5 3 10.22 7.83 0 -5 3 -7.80 6.53 0 5 3 13.15 6.69 0 5 3 6.24 11.85 0 -5 3 0.83 6.46 0 -5 -3 6.78 4.71 0 5 -3 7.45 5.57 0 5 -3 6.94 11.66 0 -5 -3 -3.85 12.55 0 5 -3 13.34 10.51 0 5 -3 7.99 7.99 0 5 -3 6.18 5.83 0 -5 4 98.03 5.10 0 5 4 100.38 8.09 0 5 4 96.21 9.87 0 -5 4 100.80 10.96 0 5 4 101.85 13.31 0 5 4 82.58 15.73 0 -5 4 99.71 10.03 0 -5 -4 97.42 7.32 0 5 -4 110.35 7.61 0 5 -4 95.86 10.06 0 -5 -4 100.35 10.10 0 5 -4 94.84 13.85 0 5 -4 92.83 16.40 0 5 -4 96.69 9.59 0 -5 5 8.66 4.46 0 5 5 9.46 5.64 0 5 5 1.88 10.86 0 -5 5 14.78 12.68 0 -5 5 -11.11 6.40 0 5 5 -3.25 6.46 0 5 5 -3.31 7.99 0 -5 5 8.95 7.99 0 -5 -5 10.00 8.44 0 5 -5 5.51 4.81 0 5 -5 7.39 11.69 0 -5 -5 7.90 11.91 0 5 -5 7.61 6.59 0 5 -5 4.81 7.77 0 -5 -5 -0.35 8.38 0 5 -5 0.99 4.46 0 -5 6 53.50 5.57 0 5 6 68.28 12.29 0 5 6 68.31 13.79 0 -5 6 69.43 10.22 0 -5 6 45.32 13.25 0 5 6 55.73 12.48 0 5 6 64.65 9.78 0 -5 6 84.59 10.57 0 -5 -6 65.16 6.94 0 5 -6 59.11 6.40 0 5 -6 68.73 9.43 0 -5 -6 80.64 9.52 0 5 -6 74.55 8.44 0 5 -6 68.12 16.34 0 -5 -6 58.54 16.21 0 5 -6 59.33 10.70 0 -5 7 23.09 4.30 0 5 7 28.44 7.10 0 5 7 44.94 7.71 0 -5 7 25.76 9.01 0 -5 7 27.10 7.74 0 5 7 13.41 7.36 0 5 7 28.41 8.28 0 -5 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116.56 10.83 -8 4 3 95.70 5.29 -8 -4 3 104.27 13.06 -8 4 3 99.49 8.73 -8 4 3 105.64 8.31 -8 -4 3 119.30 9.11 -8 -4 3 107.93 10.73 -8 4 3 100.96 11.53 -8 4 3 97.48 14.27 -8 -4 3 103.38 7.64 8 4 -2 1.40 5.83 8 4 -2 4.94 9.14 8 -4 -2 4.39 6.59 8 4 -2 -7.96 7.48 8 -4 -2 -2.01 6.62 8 4 -2 -3.57 7.29 -8 4 2 2.61 4.55 -8 -4 2 -0.89 5.83 -8 4 2 -5.35 5.00 -8 4 2 8.54 4.68 -8 -4 2 5.57 9.94 -8 4 2 13.41 9.59 -8 4 2 -5.16 8.57 -8 4 2 10.57 6.50 -8 4 2 0.19 3.63 -8 -4 2 2.23 4.90 -8 4 2 4.97 4.17 8 4 -1 91.72 8.34 8 4 -1 80.80 8.28 8 -4 -1 85.51 13.41 8 4 -1 87.29 6.34 8 4 -1 93.98 11.78 8 4 -1 78.82 9.24 -8 4 1 79.97 5.80 -8 -4 1 94.84 8.12 -8 4 1 84.08 10.19 -8 -4 1 82.99 13.47 -8 4 1 80.64 13.03 -8 -4 1 87.13 9.65 -8 4 1 89.90 6.94 -8 4 1 90.13 8.69 -8 4 1 70.80 5.80 -8 -4 1 85.06 10.86 8 4 0 43.76 11.62 8 4 0 46.59 7.39 8 -4 0 39.59 7.90 8 -4 0 46.34 6.02 8 4 0 46.43 5.35 8 4 0 33.66 10.54 8 4 0 47.36 7.99 -8 -4 0 56.59 11.56 -8 4 0 50.83 6.15 -8 -4 0 38.63 7.87 -8 4 0 54.84 7.87 -8 -4 0 38.47 8.54 -8 4 0 47.77 6.31 -8 4 0 47.17 11.91 -8 -4 0 44.78 5.89 -8 4 0 34.81 4.39 8 4 1 45.51 11.62 8 4 1 32.64 6.88 8 -4 1 19.11 12.29 8 -4 1 40.67 9.20 8 4 1 30.54 4.90 8 4 1 21.69 9.43 8 4 1 34.20 7.10 -8 -4 -1 24.36 6.82 -8 4 -1 34.68 9.36 -8 -4 -1 31.27 12.13 -8 4 -1 35.45 7.07 -8 -4 -1 31.08 8.03 -8 4 -1 33.03 5.54 -8 4 -1 25.70 10.83 -8 -4 -1 34.08 5.13 -8 4 -1 28.60 4.52 8 4 2 6.15 6.75 8 4 2 2.36 6.18 8 -4 2 2.80 7.32 8 -4 2 16.47 7.99 8 4 2 16.91 6.85 8 4 2 11.15 5.16 8 4 2 7.74 4.04 -8 -4 -2 -1.59 6.43 -8 4 -2 3.82 5.67 -8 -4 -2 3.66 7.20 -8 4 -2 17.10 10.38 -8 -4 -2 9.68 4.33 -8 4 -2 0.06 5.22 -8 4 -2 2.80 6.18 -8 -4 -2 14.20 7.20 -8 4 -2 6.02 4.43 8 4 3 -6.24 11.31 8 4 3 7.96 9.78 8 -4 3 3.79 6.97 8 -4 3 2.71 5.10 8 4 3 7.58 6.66 8 4 3 -1.11 5.03 -8 -4 -3 3.47 10.06 -8 4 -3 10.48 5.70 -8 -4 -3 13.06 6.62 -8 4 -3 3.98 6.53 -8 4 -3 4.04 4.90 -8 4 -3 -0.38 6.15 -8 -4 -3 4.94 6.82 -8 4 -3 1.97 4.81 8 4 4 3.89 6.53 8 4 4 6.53 6.43 8 -4 4 2.42 7.39 8 -4 4 6.59 5.10 8 4 4 6.62 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-18 1 2 10.57 9.68 -18 1 2 9.14 7.36 -18 -1 2 7.36 7.87 18 1 -1 -6.91 8.09 18 -1 -1 1.56 6.37 18 -1 -1 5.67 4.75 18 1 -1 -2.90 4.97 -18 -1 1 21.24 12.23 -18 1 1 -2.29 10.64 -18 1 1 12.39 8.25 -18 -1 1 2.90 5.73 -18 1 1 3.06 6.50 -18 1 1 1.02 6.82 -18 -1 1 -0.67 7.77 18 1 0 28.73 14.87 18 -1 0 50.06 12.23 18 -1 0 23.66 9.24 18 1 0 26.94 6.18 -18 -1 0 39.81 9.14 -18 1 0 28.12 11.88 -18 1 0 26.78 10.13 -18 -1 0 34.27 10.64 -18 1 0 28.28 12.17 -18 -1 0 37.42 13.79 18 1 1 8.89 8.79 18 -1 1 7.77 11.08 18 -1 1 15.35 9.01 18 1 1 12.83 5.80 -18 -1 -1 22.55 8.09 -18 1 -1 25.48 10.86 -18 1 -1 15.16 6.21 -18 -1 -1 17.74 6.62 -18 1 -1 25.19 7.64 -18 -1 -1 -1.21 8.41 18 1 2 25.76 13.69 18 -1 2 8.85 6.75 18 -1 2 4.78 5.73 18 1 2 8.44 5.96 -18 -1 -2 13.57 12.48 -18 1 -2 3.54 10.89 -18 1 -2 13.60 6.37 -18 -1 -2 9.65 6.91 -18 1 -2 9.04 12.29 -18 -1 -2 14.94 12.99 18 1 3 28.38 8.76 18 -1 3 18.57 10.73 18 -1 3 13.25 6.34 18 1 3 7.77 6.78 -18 -1 -3 31.31 13.06 -18 1 -3 41.34 10.54 -18 1 -3 7.52 6.97 -18 -1 -3 10.96 12.04 -18 1 -3 10.67 8.18 -18 -1 -3 11.91 8.54 18 1 4 118.41 17.96 18 -1 4 90.64 9.30 18 -1 4 91.11 13.60 18 1 4 85.25 9.62 -18 -1 -4 124.36 12.26 -18 1 -4 104.71 13.60 -18 1 -4 83.76 9.94 -18 -1 -4 64.17 10.80 -18 1 -4 90.06 16.82 -18 -1 -4 93.85 11.11 18 1 5 10.19 8.41 18 -1 5 4.87 10.25 18 -1 5 13.98 10.96 18 1 5 3.06 7.36 -18 -1 -5 6.82 8.69 -18 1 -5 3.89 9.90 -18 1 -5 11.43 7.77 -18 -1 -5 7.10 8.69 -18 1 -5 5.80 8.28 -18 -1 -5 -4.39 13.63 18 1 6 9.43 8.41 18 -1 6 14.94 10.80 18 -1 6 8.22 11.66 18 1 6 16.78 7.71 -18 -1 -6 7.74 8.92 -18 1 -6 19.62 11.40 -18 1 -6 18.69 8.57 -18 -1 -6 6.94 9.46 -18 1 -6 11.69 8.63 -18 -1 -6 6.94 8.95 18 2 -11 8.18 10.16 18 -2 -11 -9.94 14.01 18 2 -11 7.93 6.05 18 -2 -11 15.32 11.08 -18 -2 11 4.24 17.23 -18 2 11 16.34 8.31 -18 2 11 4.94 6.72 18 2 -10 9.65 15.41 18 -2 -10 4.04 8.31 18 2 -10 -1.82 5.29 18 -2 -10 6.37 6.43 18 2 -10 2.04 12.87 -18 2 10 4.43 7.77 -18 -2 10 8.57 10.16 -18 2 10 19.62 14.11 -18 2 10 8.76 8.22 -18 2 10 14.43 9.65 -18 2 10 4.24 6.46 -18 -2 10 3.34 8.92 18 2 -9 20.16 9.90 18 -2 -9 21.88 13.06 18 -2 -9 12.74 6.72 18 2 -9 20.83 8.66 -18 2 9 18.82 12.23 -18 -2 9 12.83 9.81 -18 2 9 26.37 9.08 -18 2 9 16.15 5.16 -18 2 9 10.67 9.08 -18 2 9 20.99 6.85 -18 -2 9 5.22 14.59 18 2 -8 14.55 15.10 18 -2 -8 15.38 7.93 18 -2 -8 6.08 5.92 18 2 -8 15.76 12.42 -18 2 8 3.60 6.75 -18 -2 8 0.22 8.98 -18 2 8 19.27 12.71 -18 2 8 10.16 6.97 -18 2 8 2.07 7.87 -18 2 8 2.83 6.34 -18 -2 8 -1.75 8.47 18 2 -7 9.71 9.17 18 -2 -7 11.43 11.62 18 2 -7 5.19 4.30 18 -2 -7 5.61 5.80 18 2 -7 -1.43 7.42 -18 2 7 5.64 6.46 -18 -2 7 -0.13 8.38 -18 2 7 3.85 7.77 -18 2 7 -0.13 10.29 -18 -2 7 -5.80 8.60 18 2 -6 10.16 15.13 18 -2 -6 13.03 11.46 18 2 -6 8.69 7.10 18 2 -6 13.18 11.85 -18 2 6 -7.17 9.59 -18 -2 6 22.13 8.44 -18 2 6 1.50 7.64 -18 -2 6 8.95 8.12 -18 2 6 3.95 10.73 -18 -2 6 9.59 13.50 18 2 -5 18.85 9.75 18 -2 -5 5.73 7.39 18 2 -5 12.68 7.71 18 2 -5 11.91 7.68 -18 2 5 16.53 6.05 -18 -2 5 14.65 8.76 -18 2 5 23.76 11.78 -18 2 5 15.86 7.61 -18 -2 5 20.96 9.17 -18 2 5 12.23 9.11 -18 2 5 26.91 11.37 -18 -2 5 10.73 9.11 18 2 -4 51.69 11.27 18 -2 -4 45.67 13.57 18 2 -4 52.87 9.71 -18 2 4 54.17 10.54 -18 -2 4 73.15 10.22 -18 2 4 58.15 13.22 -18 2 4 49.30 9.24 -18 -2 4 41.72 10.19 -18 2 4 34.78 11.37 -18 2 4 56.53 8.34 -18 -2 4 60.64 10.22 18 2 -3 37.07 9.84 18 -2 -3 24.11 7.45 18 2 -3 23.76 8.89 -18 2 3 15.32 5.76 -18 -2 3 27.42 15.03 -18 2 3 16.08 7.36 -18 2 3 23.47 5.32 -18 -2 3 17.48 9.65 -18 2 3 13.28 6.85 -18 2 3 21.56 7.64 -18 -2 3 29.04 9.11 18 2 -2 1.82 9.39 18 -2 -2 3.76 6.69 18 2 -2 1.24 8.31 -18 2 2 2.96 5.16 -18 -2 2 9.01 9.14 -18 2 2 9.08 6.46 -18 2 2 6.82 5.19 -18 -2 2 1.88 9.81 -18 2 2 8.28 6.37 -18 2 2 -4.24 11.18 -18 -2 2 5.41 8.63 18 2 -1 99.14 12.80 18 -2 -1 101.59 14.36 18 2 -1 107.01 12.83 -18 2 1 96.85 11.15 -18 -2 1 94.81 19.08 -18 2 1 106.43 8.98 -18 2 1 93.95 12.77 -18 -2 1 86.11 9.52 -18 2 1 85.48 14.94 -18 2 1 107.39 15.67 -18 -2 1 118.18 18.06 18 2 0 4.17 9.11 18 -2 0 8.92 6.24 18 2 0 9.39 9.55 -18 2 0 3.82 4.75 -18 -2 0 -5.25 8.60 -18 2 0 -1.43 5.83 -18 2 0 15.41 9.36 -18 -2 0 4.04 10.61 -18 2 0 2.64 7.26 -18 2 0 11.27 7.61 -18 -2 0 -7.52 8.54 18 2 1 -4.17 8.85 18 -2 1 -3.28 6.02 18 2 1 6.62 9.65 -18 2 -1 4.75 5.06 -18 -2 -1 -1.82 8.38 -18 2 -1 4.39 9.75 -18 2 -1 6.43 10.03 -18 -2 -1 9.14 7.04 -18 2 -1 14.71 12.32 -18 2 -1 -3.76 12.42 -18 -2 -1 13.44 13.28 18 2 2 6.85 14.30 18 -2 2 14.20 10.10 18 2 2 8.76 10.35 -18 2 -2 -2.01 7.90 -18 -2 -2 6.43 13.76 -18 2 -2 11.11 9.97 -18 2 -2 15.64 10.99 -18 -2 -2 5.73 12.07 -18 2 -2 12.99 8.82 -18 2 -2 14.81 8.06 -18 -2 -2 -4.71 8.28 18 2 3 5.29 8.85 18 -2 3 12.42 9.49 18 2 3 8.22 10.83 -18 -2 -3 -6.69 9.11 -18 2 -3 14.17 8.89 -18 2 -3 2.77 12.13 -18 -2 -3 16.34 8.15 -18 2 -3 6.91 8.95 -18 2 -3 7.48 13.12 -18 -2 -3 -2.23 13.57 19 0 -11 -1.34 9.24 19 0 -11 4.33 12.58 -19 0 11 2.87 7.77 -19 0 11 -12.07 8.98 -19 0 11 -1.69 8.54 19 0 -10 23.73 15.13 19 0 -10 8.92 8.18 -19 0 10 14.62 12.90 -19 0 10 12.99 14.94 -19 0 10 35.57 14.55 19 0 -9 7.17 8.69 -19 0 9 7.83 7.07 -19 0 9 7.10 8.50 -19 0 9 3.60 13.92 19 0 -8 33.95 15.03 -19 0 8 43.69 14.55 -19 0 8 48.15 15.96 -19 0 8 48.34 10.00 19 0 -7 -11.59 8.41 -19 0 7 1.24 7.58 -19 0 7 -4.36 8.28 -19 0 7 8.98 8.22 19 0 -6 11.75 14.52 -19 0 6 0.10 15.35 -19 0 6 10.61 12.36 19 0 -5 7.80 8.79 19 0 -5 5.80 6.56 -19 0 5 10.03 7.96 -19 0 5 11.18 7.87 19 0 -4 -5.35 13.66 19 0 -4 1.18 6.82 -19 0 4 11.21 11.94 -19 0 4 10.96 7.64 -19 0 4 12.71 7.83 19 0 -3 2.29 7.74 19 0 -3 -1.85 4.36 -19 0 3 1.82 12.93 -19 0 3 -8.31 8.15 -19 0 3 7.83 12.29 19 0 -2 37.74 13.57 19 0 -2 26.69 8.47 -19 0 2 32.87 9.04 -19 0 2 14.33 5.86 -19 0 2 24.49 8.60 19 0 -1 5.03 7.83 19 0 -1 3.31 5.10 -19 0 1 1.91 8.15 -19 0 1 12.10 8.89 -19 0 1 25.35 13.06 19 0 0 21.53 13.34 19 0 0 20.61 5.61 -19 0 0 17.96 13.85 -19 0 0 10.80 6.53 -19 0 0 24.43 8.79 19 0 1 -5.29 8.03 19 0 1 13.22 8.98 -19 0 -1 5.32 12.96 -19 0 -1 7.17 10.22 -19 0 -1 -2.93 12.42 19 0 2 -3.76 8.12 19 0 2 6.37 9.36 -19 0 -2 2.58 7.96 -19 0 -2 21.21 11.02 -19 0 -2 6.50 7.99 19 0 3 5.76 12.32 19 0 3 8.69 9.55 -19 0 -3 5.00 8.15 -19 0 -3 -6.24 7.13 -19 0 -3 4.08 13.22 19 1 -10 19.49 9.94 19 -1 -10 -6.15 15.57 19 1 -10 11.43 8.22 -19 -1 10 16.11 8.28 -19 1 10 8.79 13.12 -19 -1 10 11.91 10.67 -19 1 10 6.69 9.08 -19 1 10 8.85 8.38 -19 -1 10 8.85 8.69 19 1 -9 19.52 14.75 19 -1 -9 11.43 8.89 19 1 -9 1.05 11.88 -19 1 9 -3.54 7.83 -19 -1 9 -8.85 9.27 -19 1 9 5.73 13.12 -19 1 9 -0.67 7.77 -19 -1 9 9.14 13.69 19 1 -8 -4.39 8.95 19 -1 -8 7.61 13.41 19 1 -8 -1.72 7.61 -19 1 8 10.13 11.66 -19 -1 8 13.82 14.11 -19 1 8 -3.63 8.15 -19 1 8 14.68 12.45 -19 -1 8 7.07 13.28 19 1 -7 -8.98 14.55 19 -1 -7 11.18 8.63 -19 1 7 15.10 7.68 -19 -1 7 8.66 9.14 -19 1 7 13.12 8.92 -19 1 7 18.12 12.96 -19 -1 7 8.18 8.79 19 1 -6 6.78 9.04 19 -1 -6 17.96 13.22 -19 1 6 18.03 11.82 -19 -1 6 18.28 13.54 -19 1 6 11.34 13.89 -19 1 6 10.19 8.18 -19 -1 6 8.18 13.47 19 1 -5 1.08 13.22 19 -1 -5 7.68 7.48 19 1 -5 -0.38 6.46 -19 1 5 -1.05 6.15 -19 -1 5 5.70 7.74 -19 1 5 -1.66 7.93 -19 1 5 -4.11 7.68 -19 -1 5 -5.61 7.90 19 1 -4 10.96 8.63 19 -1 -4 12.87 7.61 19 1 -4 -0.86 7.26 -19 1 4 9.84 6.05 -19 -1 4 -0.16 8.38 -19 1 4 6.78 12.68 -19 1 4 -1.75 7.52 -19 -1 4 8.69 8.18 -19 1 4 -0.80 9.17 -19 1 4 12.93 12.61 -19 -1 4 12.29 8.15 19 1 -3 18.12 14.20 19 -1 -3 8.92 12.17 19 1 -3 5.45 7.55 -19 1 3 19.39 9.75 -19 -1 3 14.14 13.34 -19 1 3 5.32 12.32 -19 1 3 3.85 5.19 -19 -1 3 7.07 8.22 -19 1 3 -4.46 10.29 -19 1 3 5.16 8.03 -19 -1 3 11.24 13.22 19 1 -2 22.83 8.34 19 -1 -2 2.80 7.39 19 1 -2 6.37 4.97 -19 1 2 -0.38 6.02 -19 -1 2 10.06 8.63 -19 1 2 14.36 11.27 -19 1 2 7.42 8.12 -19 -1 2 1.94 5.51 -19 1 2 1.21 6.53 -19 1 2 8.50 8.34 -19 -1 2 -11.91 8.60 19 1 -1 24.84 14.94 19 -1 -1 16.15 12.36 19 1 -1 11.21 5.48 -19 -1 1 16.11 9.24 -19 1 1 13.12 7.58 -19 1 1 10.61 9.62 -19 -1 1 7.29 10.06 -19 1 1 7.58 10.22 -19 1 1 3.47 14.36 -19 -1 1 24.01 13.60 19 1 0 39.62 10.22 19 -1 0 41.50 8.57 19 -1 0 24.94 6.40 19 1 0 29.08 6.40 -19 -1 0 43.98 15.19 -19 1 0 26.53 8.34 -19 1 0 32.64 7.04 -19 -1 0 28.50 7.42 -19 1 0 42.17 9.59 -19 -1 0 39.01 9.71 19 1 1 6.21 14.55 19 -1 1 6.91 11.56 19 -1 1 1.21 9.24 19 1 1 -7.93 9.43 -19 -1 -1 2.83 8.09 -19 1 -1 5.41 7.17 -19 1 -1 8.95 6.40 -19 -1 -1 -4.62 10.54 -19 1 -1 -0.86 12.42 -19 -1 -1 -1.97 13.47 19 1 2 99.40 12.04 19 -1 2 79.84 14.59 19 -1 2 63.09 13.03 19 1 2 68.89 13.47 -19 -1 -2 79.68 10.57 -19 1 -2 81.11 9.49 -19 1 -2 70.03 14.30 -19 -1 -2 63.12 9.46 -19 1 -2 72.99 10.54 -19 -1 -2 72.77 11.75 19 -1 3 3.57 7.01 -19 -1 -3 -2.36 14.84 -19 1 -3 7.55 6.75 -19 -1 -3 3.85 7.90 19 2 -6 34.30 17.26 19 -2 -6 26.43 14.30 -19 2 6 16.08 11.11 -19 -2 6 31.56 11.34 -19 2 6 37.01 14.65 19 2 -5 59.17 12.17 19 -2 -5 58.73 9.75 19 2 -5 48.03 10.00 -19 2 5 48.89 7.55 -19 -2 5 68.41 19.17 -19 2 5 55.54 15.61 -19 -2 5 34.46 11.31 -19 2 5 52.58 9.36 -19 -2 5 52.04 11.05 19 2 -4 46.91 17.87 19 -2 -4 31.43 13.69 19 2 -4 28.09 9.17 -19 2 4 40.00 10.67 -19 -2 4 38.09 8.57 -19 2 4 35.13 8.76 -19 2 4 24.01 9.59 -19 -2 4 39.04 11.50 -19 2 4 20.54 7.52 -19 2 4 45.76 9.01 -19 -2 4 54.65 16.11 19 2 -3 16.43 10.10 19 -2 -3 16.11 12.26 19 2 -3 17.87 5.89 -19 2 3 22.29 9.65 -19 -2 3 23.92 10.19 -19 2 3 14.78 7.71 -19 2 3 10.00 6.05 -19 -2 3 14.30 10.06 -19 2 3 10.29 7.68 -19 2 3 13.44 13.44 -19 -2 3 9.97 9.52 19 2 -2 -0.06 15.61 19 -2 -2 1.53 6.97 19 2 -2 3.25 5.76 -19 2 2 7.87 5.51 -19 -2 2 5.16 9.62 -19 2 2 8.25 6.40 -19 2 2 7.20 9.04 -19 -2 2 4.59 6.53 -19 2 2 -0.03 10.61 -19 2 2 -1.69 8.06 -19 -2 2 -7.29 14.20 20 0 -6 1.75 9.90 -20 0 6 20.76 8.25 -20 0 6 1.56 8.95 -20 0 6 20.00 13.31 20 0 -5 20.57 15.03 -20 0 5 9.55 13.57 -20 0 5 11.97 8.73 20 0 -4 18.54 9.75 20 0 -4 16.24 7.68 -20 0 4 22.74 8.66 -20 0 4 21.62 14.43 20 0 -3 11.62 13.38 20 0 -3 1.75 7.74 -20 0 3 -6.24 8.89 -20 0 3 1.43 5.35 -20 0 3 4.14 8.31 20 0 -2 11.82 8.73 20 0 -2 3.76 5.19 -20 0 2 18.25 14.43 -20 0 2 18.47 9.87 -20 0 2 13.12 8.63 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 53789 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 S1 S 0.91016(5) -0.16102(14) 0.71866(4) 0.0323(2) Uani 1 1 d . . . . . C1 C 0.82560(17) 0.0625(5) 0.68771(14) 0.0286(6) Uani 1 1 d . . . . . H1 H 0.777163 0.093199 0.712388 0.034 Uiso 1 1 calc R U . . . C2 C 0.83726(16) 0.1876(5) 0.62412(14) 0.0272(6) Uani 1 1 d . . . . . C3 C 0.79694(16) 0.3883(5) 0.56999(13) 0.0273(6) Uani 1 1 d . . . . . C4 C 0.72625(16) 0.5517(5) 0.55233(14) 0.0269(6) Uani 1 1 d . . . . . C5 C 0.73767(17) 0.7047(5) 0.48360(14) 0.0295(6) Uani 1 1 d . . . . . C6 C 0.68722(19) 0.9049(6) 0.44327(15) 0.0376(7) Uani 1 1 d . . . . . H6 H 0.634548 0.964882 0.458129 0.045 Uiso 1 1 calc R U . . . C7 C 0.7148(2) 1.0172(7) 0.38054(17) 0.0456(8) Uani 1 1 d . . . . . H7 H 0.680991 1.155864 0.353118 0.055 Uiso 1 1 calc R U . . . C8 C 0.7906(2) 0.9291(6) 0.35801(16) 0.0407(7) Uani 1 1 d . . . . . H8 H 0.807893 1.005964 0.314842 0.049 Uiso 1 1 calc R U . . . C9 C 0.84214(19) 0.7285(6) 0.39780(14) 0.0335(6) Uani 1 1 d . . . . . H9 H 0.894176 0.667785 0.381948 0.040 Uiso 1 1 calc R U . . . C10 C 0.81637(17) 0.6193(5) 0.46062(14) 0.0286(6) Uani 1 1 d . . . . . C11 C 0.85540(16) 0.4184(5) 0.51486(13) 0.0260(5) Uani 1 1 d . . . . . C12 C 0.92567(17) 0.2520(5) 0.53118(14) 0.0296(6) Uani 1 1 d . . . . . H12 H 0.972076 0.235381 0.503415 0.035 Uiso 1 1 calc R U . . . C13 C 0.91729(16) 0.1031(5) 0.59904(14) 0.0276(6) Uani 1 1 d . . . . . C14 C 0.96253(17) -0.0842(5) 0.64464(14) 0.0296(6) Uani 1 1 d . . . . . H14 H 1.016165 -0.163067 0.636921 0.036 Uiso 1 1 calc R U . . . C15 C 0.65027(16) 0.5678(5) 0.59106(14) 0.0266(6) Uani 1 1 d . . . . . C18 C 0.50614(18) 0.5797(6) 0.66484(15) 0.0351(6) Uani 1 1 d . . . . . H18 H 0.457849 0.586140 0.690717 0.042 Uiso 0.5 1 calc R U P A 1 H18A H 0.454641 0.581996 0.686651 0.042 Uiso 0.5 1 calc R U P B 2 C16 C 0.6582(3) 0.5666(10) 0.6671(3) 0.0257(11) Uani 0.5 1 d . . P C 1 H16 H 0.715185 0.559659 0.696157 0.031 Uiso 0.5 1 calc R U P C 1 C17 C 0.5869(4) 0.5753(11) 0.7035(3) 0.0319(12) Uani 0.5 1 d . . P C 1 H17 H 0.595643 0.578062 0.756553 0.038 Uiso 0.5 1 calc R U P C 1 C19 C 0.4905(3) 0.5749(11) 0.5856(3) 0.0322(12) Uani 0.5 1 d . . P C 1 H19 H 0.432536 0.575016 0.558439 0.039 Uiso 0.5 1 calc R U P C 1 C20 C 0.5617(3) 0.5701(11) 0.5486(3) 0.0293(11) Uani 0.5 1 d . . P C 1 H20 H 0.552687 0.568412 0.495619 0.035 Uiso 0.5 1 calc R U P C 1 C16A C 0.6130(3) 0.8152(11) 0.6045(3) 0.0315(12) Uani 0.5 1 d . . P C 2 H16A H 0.636173 0.979620 0.588807 0.038 Uiso 0.5 1 calc R U P C 2 C17A C 0.5411(4) 0.8199(12) 0.6414(3) 0.0366(13) Uani 0.5 1 d . . P C 2 H17A H 0.515489 0.988842 0.650738 0.044 Uiso 0.5 1 calc R U P C 2 C19A C 0.5486(4) 0.3383(12) 0.6554(3) 0.0357(13) Uani 0.5 1 d . . P C 2 H19A H 0.528168 0.174463 0.673928 0.043 Uiso 0.5 1 calc R U P C 2 C20A C 0.6208(3) 0.3315(11) 0.6192(3) 0.0296(11) Uani 0.5 1 d . . P C 2 H20A H 0.649734 0.164553 0.613883 0.036 Uiso 0.5 1 calc R U P C 2 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 0.0370(4) 0.0298(4) 0.0292(4) 0.0049(3) 0.0033(3) 0.0025(3) C1 0.0299(13) 0.0265(14) 0.0292(13) -0.0023(11) 0.0046(10) 0.0012(11) C2 0.0284(13) 0.0241(13) 0.0284(13) -0.0059(11) 0.0033(10) -0.0025(11) C3 0.0301(13) 0.0240(13) 0.0272(13) -0.0026(10) 0.0034(10) -0.0011(11) C4 0.0310(14) 0.0215(13) 0.0287(13) -0.0021(10) 0.0060(10) -0.0012(10) C5 0.0342(14) 0.0255(14) 0.0289(13) -0.0034(11) 0.0054(11) 0.0006(11) C6 0.0417(16) 0.0343(16) 0.0376(15) 0.0056(13) 0.0091(12) 0.0079(13) C7 0.0494(18) 0.0451(19) 0.0426(17) 0.0130(15) 0.0087(14) 0.0134(15) C8 0.0504(18) 0.0405(17) 0.0330(15) 0.0098(13) 0.0119(13) 0.0068(14) C9 0.0402(15) 0.0325(15) 0.0283(13) -0.0008(12) 0.0072(11) 0.0003(12) C10 0.0331(14) 0.0242(13) 0.0281(13) -0.0018(11) 0.0038(10) 0.0001(11) C11 0.0285(13) 0.0243(13) 0.0255(12) -0.0042(10) 0.0060(10) -0.0025(10) C12 0.0317(14) 0.0292(14) 0.0289(13) -0.0021(11) 0.0086(11) -0.0015(11) C13 0.0300(13) 0.0245(13) 0.0273(13) -0.0032(10) 0.0019(10) -0.0004(10) C14 0.0300(13) 0.0285(14) 0.0303(13) -0.0024(11) 0.0051(11) 0.0048(11) C15 0.0311(13) 0.0205(13) 0.0280(13) -0.0013(10) 0.0041(10) 0.0012(10) C18 0.0342(15) 0.0345(16) 0.0397(15) 0.0023(12) 0.0149(12) 0.0064(12) C16 0.026(3) 0.021(2) 0.028(3) 0.001(2) 0.002(2) 0.000(2) C17 0.042(3) 0.026(3) 0.030(3) 0.004(2) 0.010(2) 0.009(2) C19 0.027(3) 0.028(3) 0.040(3) 0.001(2) 0.001(2) 0.003(2) C20 0.035(3) 0.025(3) 0.027(3) 0.001(2) 0.002(2) 0.003(2) C16A 0.036(3) 0.023(3) 0.036(3) -0.001(2) 0.006(2) 0.000(2) C17A 0.042(3) 0.031(3) 0.037(3) -0.006(2) 0.008(2) 0.009(3) C19A 0.041(3) 0.036(3) 0.032(3) 0.008(2) 0.010(2) -0.002(3) C20A 0.031(3) 0.026(3) 0.031(3) 0.000(2) 0.002(2) 0.002(2) 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' 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 C14 S1 C1 92.16(12) . . ? C2 C1 S1 111.4(2) . . ? C2 C1 H1 124.3 . . ? S1 C1 H1 124.3 . . ? C1 C2 C13 112.5(2) . . ? C1 C2 C3 141.5(2) . . ? C13 C2 C3 105.9(2) . . ? C4 C3 C2 143.1(2) . . ? C4 C3 C11 110.3(2) . . ? C2 C3 C11 106.6(2) . . ? C3 C4 C15 126.8(2) . . ? C3 C4 C5 107.0(2) . . ? C15 C4 C5 126.1(2) . . ? C6 C5 C10 119.4(2) . . ? C6 C5 C4 131.5(2) . . ? C10 C5 C4 109.0(2) . . ? C5 C6 C7 119.2(3) . . ? C5 C6 H6 120.4 . . ? C7 C6 H6 120.4 . . ? C8 C7 C6 120.8(3) . . ? C8 C7 H7 119.6 . . ? C6 C7 H7 119.6 . . ? C7 C8 C9 120.8(3) . . ? C7 C8 H8 119.6 . . ? C9 C8 H8 119.6 . . ? C10 C9 C8 119.0(3) . . ? C10 C9 H9 120.5 . . ? C8 C9 H9 120.5 . . ? C9 C10 C5 120.8(2) . . ? C9 C10 C11 132.8(2) . . ? C5 C10 C11 106.4(2) . . ? C12 C11 C10 141.9(2) . . ? C12 C11 C3 110.9(2) . . ? C10 C11 C3 107.3(2) . . ? C11 C12 C13 107.8(2) . . ? C11 C12 H12 126.1 . . ? C13 C12 H12 126.1 . . ? C14 C13 C2 112.6(2) . . ? C14 C13 C12 138.5(2) . . ? C2 C13 C12 108.9(2) . . ? C13 C14 S1 111.3(2) . . ? C13 C14 H14 124.4 . . ? S1 C14 H14 124.4 . . ? C20A C15 C16A 120.1(3) . . ? C16 C15 C20 116.8(3) . . ? C16 C15 C4 122.7(3) . . ? C20A C15 C4 118.3(3) . . ? C16A C15 C4 121.5(3) . . ? C20 C15 C4 120.4(3) . . ? C19A C18 C17A 118.2(4) . . ? C17 C18 C19 121.3(4) . . ? C17 C18 H18 119.3 . . ? C19 C18 H18 119.3 . . ? C19A C18 H18A 120.9 . . ? C17A C18 H18A 120.9 . . ? C15 C16 C17 122.8(4) . . ? C15 C16 H16 118.6 . . ? C17 C16 H16 118.6 . . ? C18 C17 C16 120.4(5) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? C20 C19 C18 118.6(4) . . ? C20 C19 H19 120.7 . . ? C18 C19 H19 120.7 . . ? C19 C20 C15 120.0(4) . . ? C19 C20 H20 120.0 . . ? C15 C20 H20 120.0 . . ? C15 C16A C17A 119.3(5) . . ? C15 C16A H16A 120.3 . . ? C17A C16A H16A 120.3 . . ? C16A C17A C18 121.0(5) . . ? C16A C17A H17A 119.5 . . ? C18 C17A H17A 119.5 . . ? C18 C19A C20A 121.2(5) . . ? C18 C19A H19A 119.4 . . ? C20A C19A H19A 119.4 . . ? C15 C20A C19A 119.9(5) . . ? C15 C20A H20A 120.1 . . ? C19A C20A H20A 120.1 . . ? 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 C14 1.727(3) . ? S1 C1 1.732(3) . ? C1 C2 1.349(4) . ? C1 H1 0.9500 . ? C2 C13 1.454(3) . ? C2 C3 1.459(4) . ? C3 C4 1.354(4) . ? C3 C11 1.468(3) . ? C4 C15 1.474(3) . ? C4 C5 1.495(4) . ? C5 C6 1.389(4) . ? C5 C10 1.419(4) . ? C6 C7 1.398(4) . ? C6 H6 0.9500 . ? C7 C8 1.378(4) . ? C7 H7 0.9500 . ? C8 C9 1.394(4) . ? C8 H8 0.9500 . ? C9 C10 1.381(4) . ? C9 H9 0.9500 . ? C10 C11 1.455(4) . ? C11 C12 1.356(4) . ? C12 C13 1.460(4) . ? C12 H12 0.9500 . ? C13 C14 1.354(4) . ? C14 H14 0.9500 . ? C15 C16 1.366(5) . ? C15 C20A 1.380(6) . ? C15 C16A 1.389(6) . ? C15 C20 1.457(6) . ? C18 C17 1.328(6) . ? C18 C19A 1.385(6) . ? C18 C17A 1.398(7) . ? C18 C19 1.420(6) . ? C18 H18 0.9500 . ? C18 H18A 0.9500 . ? C16 C17 1.384(7) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C19 C20 1.385(7) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C16A C17A 1.395(8) . ? C16A H16A 0.9500 . ? C17A H17A 0.9500 . ? C19A C20A 1.391(7) . ? C19A H19A 0.9500 . ? C20A H20A 0.9500 . ? 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 C14 S1 C1 C2 0.2(2) . . . . ? S1 C1 C2 C13 -0.3(3) . . . . ? S1 C1 C2 C3 -179.1(3) . . . . ? C1 C2 C3 C4 -2.6(6) . . . . ? C13 C2 C3 C4 178.6(3) . . . . ? C1 C2 C3 C11 178.2(3) . . . . ? C13 C2 C3 C11 -0.7(3) . . . . ? C2 C3 C4 C15 -3.3(5) . . . . ? C11 C3 C4 C15 176.0(2) . . . . ? C2 C3 C4 C5 179.3(3) . . . . ? C11 C3 C4 C5 -1.4(3) . . . . ? C3 C4 C5 C6 -177.2(3) . . . . ? C15 C4 C5 C6 5.4(5) . . . . ? C3 C4 C5 C10 1.6(3) . . . . ? C15 C4 C5 C10 -175.9(2) . . . . ? C10 C5 C6 C7 0.4(4) . . . . ? C4 C5 C6 C7 179.0(3) . . . . ? C5 C6 C7 C8 0.8(5) . . . . ? C6 C7 C8 C9 -0.9(5) . . . . ? C7 C8 C9 C10 -0.3(5) . . . . ? C8 C9 C10 C5 1.5(4) . . . . ? C8 C9 C10 C11 -177.8(3) . . . . ? C6 C5 C10 C9 -1.5(4) . . . . ? C4 C5 C10 C9 179.5(2) . . . . ? C6 C5 C10 C11 177.9(2) . . . . ? C4 C5 C10 C11 -1.1(3) . . . . ? C9 C10 C11 C12 -1.0(6) . . . . ? C5 C10 C11 C12 179.7(3) . . . . ? C9 C10 C11 C3 179.5(3) . . . . ? C5 C10 C11 C3 0.2(3) . . . . ? C4 C3 C11 C12 -178.9(2) . . . . ? C2 C3 C11 C12 0.7(3) . . . . ? C4 C3 C11 C10 0.8(3) . . . . ? C2 C3 C11 C10 -179.7(2) . . . . ? C10 C11 C12 C13 -179.8(3) . . . . ? C3 C11 C12 C13 -0.3(3) . . . . ? C1 C2 C13 C14 0.4(3) . . . . ? C3 C2 C13 C14 179.6(2) . . . . ? C1 C2 C13 C12 -178.7(2) . . . . ? C3 C2 C13 C12 0.5(3) . . . . ? C11 C12 C13 C14 -178.9(3) . . . . ? C11 C12 C13 C2 -0.1(3) . . . . ? C2 C13 C14 S1 -0.3(3) . . . . ? C12 C13 C14 S1 178.5(3) . . . . ? C1 S1 C14 C13 0.1(2) . . . . ? C3 C4 C15 C16 42.5(5) . . . . ? C5 C4 C15 C16 -140.6(3) . . . . ? C3 C4 C15 C20A -36.4(4) . . . . ? C5 C4 C15 C20A 140.5(3) . . . . ? C3 C4 C15 C16A 138.6(4) . . . . ? C5 C4 C15 C16A -44.5(4) . . . . ? C3 C4 C15 C20 -134.0(3) . . . . ? C5 C4 C15 C20 42.9(4) . . . . ? C20 C15 C16 C17 -1.8(6) . . . . ? C4 C15 C16 C17 -178.4(4) . . . . ? C19 C18 C17 C16 0.2(7) . . . . ? C15 C16 C17 C18 1.4(8) . . . . ? C17 C18 C19 C20 -1.1(7) . . . . ? C18 C19 C20 C15 0.5(7) . . . . ? C16 C15 C20 C19 0.9(6) . . . . ? C4 C15 C20 C19 177.6(4) . . . . ? C20A C15 C16A C17A -5.2(7) . . . . ? C4 C15 C16A C17A 180.0(4) . . . . ? C15 C16A C17A C18 -0.1(8) . . . . ? C19A C18 C17A C16A 4.6(7) . . . . ? C17A C18 C19A C20A -4.1(7) . . . . ? C16A C15 C20A C19A 5.7(6) . . . . ? C4 C15 C20A C19A -179.3(4) . . . . ? C18 C19A C20A C15 -1.0(7) . . . . ?