#------------------------------------------------------------------------------ #$Date: 2020-08-21 02:05:37 +0300 (Fri, 21 Aug 2020) $ #$Revision: 255487 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558881.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_1558881 loop_ _publ_author_name 'Meng, Ling-Hong' 'Li, Xiao-Ming' 'Zhang, Fan-Zhong' 'Wang, Ya-Nan' 'Wang, Bin-Gui' _publ_section_title ; Talascortenes A-G, Highly Oxygenated Diterpenoid Acids from the Sea-Anemone-Derived Endozoic Fungus Talaromyces scorteus AS-242. ; _journal_name_full 'Journal of natural products' _journal_paper_doi 10.1021/acs.jnatprod.0c00628 _journal_year 2020 _chemical_absolute_configuration ad _chemical_formula_moiety 'C20 H31 Cl O5' _chemical_formula_sum 'C20 H31 Cl O5' _chemical_formula_weight 386.90 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.6170(2) _cell_length_b 11.8104(3) _cell_length_c 22.6071(6) _cell_measurement_reflns_used 9986 _cell_measurement_temperature 300(2) _cell_measurement_theta_max 68.20 _cell_measurement_theta_min 3.91 _cell_volume 2033.73(9) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 300(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker d8 venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0436 _diffrn_reflns_av_unetI/netI 0.0244 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 33394 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.207 _diffrn_reflns_theta_min 4.223 _exptl_absorpt_coefficient_mu 1.884 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.264 _exptl_crystal_description block _exptl_crystal_F_000 832 _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.120 _exptl_transmission_factor_max 0.7531 _exptl_transmission_factor_min 0.6306 _refine_diff_density_max 0.263 _refine_diff_density_min -0.299 _refine_diff_density_rms 0.043 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.08(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 248 _refine_ls_number_reflns 3696 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.085 _refine_ls_R_factor_all 0.0487 _refine_ls_R_factor_gt 0.0467 _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^)+(0.0868P)^2^+0.2611P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1338 _refine_ls_wR_factor_ref 0.1366 _reflns_Friedel_coverage 0.734 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.999 _reflns_number_gt 3500 _reflns_number_total 3696 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file np0c00628_si_002.cif _cod_data_source_block ta _cod_database_code 1558881 _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 0.753 _shelx_estimated_absorpt_t_max 0.806 _shelx_res_file ; TITL ta_a.res in P2(1)2(1)2(1) ta.res created by SHELXL-2018/3 at 22:01:30 on 31-Jul-2020 CELL 1.54178 7.6170 11.8104 22.6071 90.000 90.000 90.000 ZERR 4.00 0.0002 0.0003 0.0006 0.000 0.000 0.000 LATT -1 SYMM x+1/2, -y+1/2, -z SYMM -x, y+1/2, -z+1/2 SYMM -x+1/2, -y, z+1/2 SFAC C H O Cl UNIT 80 124 20 4 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP 26.940 ACTA size 0.16 0.15 0.12 conf twin delu 0.002 o2 c10 L.S. 100 dfix 0.9 h5 o7 omit 0 0 2 omit 1 0 4 FMAP 2 PLAN 20 HTAB BOND $H CONF REM ##### REM ##### REM ##### REM ##### WGHT 0.086800 0.261100 BASF 0.08007 FVAR 0.89737 O1 3 0.066701 0.569946 0.800492 11.00000 0.13888 0.10883 = 0.06797 0.03577 0.02516 0.02658 CL1 4 0.633472 0.290195 0.437485 11.00000 0.12528 0.07556 = 0.14520 -0.01131 0.00041 0.03934 O2 3 -0.105905 0.532234 0.723366 11.00000 0.07791 0.06074 = 0.11700 0.02432 0.02500 -0.00689 AFIX 147 H2 2 -0.143887 0.483375 0.745734 11.00000 -1.50000 AFIX 0 O3 3 0.285027 0.856557 0.731648 11.00000 0.07777 0.06412 = 0.07210 -0.01765 0.00125 -0.00340 O4 3 0.206824 0.776930 0.627081 11.00000 0.06107 0.04055 = 0.05889 0.00570 0.00387 0.00104 AFIX 147 H4 2 0.121308 0.817132 0.620421 11.00000 -1.50000 AFIX 0 O7 3 0.523487 0.531107 0.402463 11.00000 0.08516 0.06499 = 0.05539 0.00452 0.00949 -0.00978 C1 1 -0.067366 0.775881 0.718539 11.00000 0.06793 0.04936 = 0.06761 0.00159 0.01480 0.00787 AFIX 137 H24 2 -0.169676 0.740320 0.702112 11.00000 -1.50000 H25 2 -0.039692 0.842598 0.696146 11.00000 -1.50000 H1 2 -0.089886 0.796415 0.758920 11.00000 -1.50000 AFIX 0 C2 1 0.089833 0.692243 0.716015 11.00000 0.06177 0.04806 = 0.05308 0.00459 0.00819 0.00748 C3 1 0.148490 0.668548 0.650138 11.00000 0.04881 0.04182 = 0.04963 0.00421 0.00082 0.00021 C4 1 0.314996 0.589756 0.645781 11.00000 0.05023 0.04272 = 0.05039 0.00276 0.00056 0.00208 C5 1 0.373139 0.584839 0.579563 11.00000 0.04458 0.04500 = 0.04818 0.00056 -0.00102 -0.00229 AFIX 13 H20 2 0.403333 0.662503 0.568183 11.00000 -1.20000 AFIX 0 H5 2 0.467565 0.492154 0.373772 11.00000 0.35078 C20 1 0.137560 0.506350 0.432801 11.00000 0.07840 0.09367 = 0.07744 -0.02428 -0.01998 0.01597 AFIX 43 H15 2 0.085232 0.439351 0.445306 11.00000 -1.20000 AFIX 0 C6 1 0.537105 0.512786 0.567964 11.00000 0.05139 0.06589 = 0.05367 -0.00270 -0.00372 0.00789 AFIX 23 H18 2 0.630380 0.535633 0.594626 11.00000 -1.20000 H19 2 0.510740 0.433714 0.575426 11.00000 -1.20000 AFIX 0 C19 1 0.077791 0.546845 0.386328 11.00000 0.11829 0.16227 = 0.10110 -0.01810 -0.03708 0.04493 AFIX 93 H19A 2 0.123912 0.613772 0.371217 11.00000 -1.20000 H19B 2 -0.013123 0.510267 0.366609 11.00000 -1.20000 AFIX 0 C7 1 0.597775 0.527429 0.503835 11.00000 0.05324 0.06283 = 0.05967 -0.00473 0.00299 0.00001 AFIX 23 H8 2 0.628036 0.606238 0.497359 11.00000 -1.20000 H9 2 0.703079 0.482750 0.497723 11.00000 -1.20000 AFIX 0 C9 1 0.436753 0.364615 0.454794 11.00000 0.08586 0.04663 = 0.07065 -0.00173 0.00324 -0.00036 AFIX 23 H9A 2 0.349546 0.348228 0.424721 11.00000 -1.20000 H9B 2 0.391852 0.337157 0.492295 11.00000 -1.20000 AFIX 0 C8 1 0.461620 0.492526 0.458746 11.00000 0.06224 0.04561 = 0.04954 -0.00005 0.00500 -0.00288 C10 1 0.016643 0.589438 0.750005 11.00000 0.07420 0.05945 = 0.06062 0.01387 0.01799 0.01591 C11 1 0.245887 0.742741 0.751015 11.00000 0.07368 0.06980 = 0.04914 -0.00501 0.00032 0.00675 AFIX 13 H3 2 0.211984 0.746277 0.792792 11.00000 -1.20000 AFIX 0 C12 1 0.411699 0.670563 0.746453 11.00000 0.07397 0.08528 = 0.05273 -0.00762 -0.00821 0.01499 AFIX 23 H23 2 0.393326 0.600183 0.767686 11.00000 -1.20000 H22 2 0.507993 0.710289 0.765365 11.00000 -1.20000 AFIX 0 C13 1 0.462540 0.643607 0.682571 11.00000 0.05369 0.06557 = 0.05376 -0.00352 -0.00856 0.00445 AFIX 23 H13A 2 0.562282 0.592549 0.682923 11.00000 -1.20000 H13B 2 0.499471 0.713084 0.663367 11.00000 -1.20000 AFIX 0 C14 1 0.278095 0.469416 0.669090 11.00000 0.07358 0.04965 = 0.06492 0.01449 0.01193 0.00976 AFIX 137 H14A 2 0.184936 0.435867 0.646488 11.00000 -1.50000 H14B 2 0.244227 0.473339 0.709941 11.00000 -1.50000 H14C 2 0.382142 0.424105 0.665356 11.00000 -1.50000 AFIX 0 C15 1 0.283387 0.550311 0.472068 11.00000 0.06366 0.05158 = 0.05142 -0.00139 -0.00552 0.00267 AFIX 13 H16 2 0.298120 0.630507 0.462107 11.00000 -1.20000 AFIX 0 C16 1 0.226134 0.546525 0.537380 11.00000 0.05032 0.04441 = 0.05435 -0.00357 -0.00339 -0.00447 AFIX 13 H14 2 0.194928 0.468254 0.547207 11.00000 -1.20000 AFIX 0 C17 1 0.062534 0.620488 0.545458 11.00000 0.05074 0.06564 = 0.06310 -0.01060 -0.01038 0.00213 AFIX 23 H10 2 0.087715 0.696347 0.531371 11.00000 -1.20000 H11 2 -0.032080 0.590066 0.521538 11.00000 -1.20000 AFIX 0 H17 2 0.286723 0.849565 0.697661 11.00000 0.13996 C18 1 0.002879 0.626818 0.609289 11.00000 0.04667 0.05496 = 0.07020 -0.00510 -0.00063 -0.00078 AFIX 23 H12 2 -0.035084 0.552353 0.622097 11.00000 -1.20000 H13 2 -0.096825 0.677617 0.612157 11.00000 -1.20000 REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM ta_a.res in P2(1)2(1)2(1) REM wR2 = 0.136601, GooF = S = 1.08343, Restrained GooF = 1.08493 for all data REM R1 = 0.046697 for 3500 Fo > 4sig(Fo) and 0.048729 for all 3696 data REM 248 parameters refined using 2 restraints END WGHT 0.0806 0.3316 REM Instructions for potential hydrogen bonds EQIV $1 -x, y-1/2, -z+3/2 HTAB O2 O3_$1 EQIV $2 x-1/2, -y+3/2, -z+1 HTAB O4 O7_$2 EQIV $3 -x+1/2, -y+1, z-1/2 HTAB O7 O1_$3 HTAB C7 Cl1 EQIV $4 x-1/2, -y+1/2, -z+1 HTAB C9 Cl1_$4 HTAB C12 O1 HTAB O3 O4 HTAB C18 O2 REM Highest difference peak 0.263, deepest hole -0.299, 1-sigma level 0.043 Q1 1 0.0230 0.4631 0.4229 11.00000 0.05 0.26 Q2 1 0.1016 0.6229 0.8166 11.00000 0.05 0.23 Q3 1 0.6260 0.2960 0.4825 11.00000 0.05 0.19 Q4 1 0.2181 0.6088 0.6499 11.00000 0.05 0.19 Q5 1 0.4471 0.5388 0.5730 11.00000 0.05 0.18 Q6 1 0.3052 0.5286 0.6548 11.00000 0.05 0.18 Q7 1 0.3709 0.2527 0.4205 11.00000 0.05 0.18 Q8 1 0.3914 0.6207 0.6584 11.00000 0.05 0.17 Q9 1 0.0331 0.5557 0.7912 11.00000 0.05 0.16 Q10 1 0.2969 0.5574 0.5617 11.00000 0.05 0.16 Q11 1 0.3535 0.5796 0.6144 11.00000 0.05 0.15 Q12 1 0.1067 0.6777 0.6866 11.00000 0.05 0.15 Q13 1 -0.0426 0.5227 0.7510 11.00000 0.05 0.15 Q14 1 0.0785 0.6374 0.6283 11.00000 0.05 0.15 Q15 1 0.5420 0.6092 0.3969 11.00000 0.05 0.14 Q16 1 0.4659 0.5923 0.4001 11.00000 0.05 0.13 Q17 1 0.2666 0.7950 0.6498 11.00000 0.05 0.13 Q18 1 0.3703 0.5226 0.4690 11.00000 0.05 0.12 Q19 1 0.1501 0.5853 0.5430 11.00000 0.05 0.12 Q20 1 0.4122 0.4414 0.6716 11.00000 0.05 0.12 ; _shelx_res_checksum 81295 _shelx_hkl_file ; 0 -3 0 2.80 0.80 0 -3 0 4.20 0.90 0 3 0 2.30 0.80 0 -4 0 2511.15 117.49 0 4 0 2534.25 118.29 0 4 0 2359.36 117.69 0 5 0 1.50 1.20 0 -5 0 4.20 1.50 0 -5 0 1.10 0.90 0 5 0 0.90 0.90 0 -6 0 191.98 10.50 0 6 0 194.28 11.00 0 -6 0 177.78 11.20 0 6 0 186.38 11.50 0 7 0 0.90 1.00 0 -7 0 1.60 1.90 0 7 0 0.80 1.60 0 -7 0 2.00 1.00 0 -8 0 7.40 1.90 0 -8 0 8.60 1.70 0 8 0 7.70 2.10 0 8 0 9.50 1.70 0 8 0 5.30 2.40 0 -8 0 9.30 2.50 0 -8 0 7.50 1.60 0 9 0 -0.10 1.90 0 -9 0 4.20 1.70 0 -9 0 1.10 1.80 0 9 0 1.30 1.40 0 -9 0 0.00 1.70 0 -9 0 1.80 1.70 0 9 0 1.50 1.10 0 9 0 -0.90 1.00 0 10 0 1.30 1.20 0 10 0 0.50 1.40 0 -10 0 2.20 1.50 0 10 0 1.30 1.10 0 -10 0 2.70 2.30 0 -10 0 1.80 1.60 0 11 0 -1.40 1.00 0 11 0 -0.30 1.20 0 -11 0 -2.40 1.60 0 11 0 -2.30 3.00 0 -11 0 0.00 1.10 0 11 0 0.20 2.00 0 -11 0 2.30 2.10 0 -11 0 0.90 1.50 0 12 0 85.09 5.60 0 -12 0 86.69 8.10 0 12 0 99.69 6.90 0 -12 0 91.09 6.50 0 13 0 0.20 0.90 0 -13 0 1.40 1.80 0 -13 0 0.40 1.00 0 -14 0 10.30 2.30 0 14 0 12.80 1.70 1 0 0 1.50 0.40 1 0 0 1.20 0.20 -1 0 0 1.30 0.20 -1 0 0 1.80 0.40 -1 -2 0 4156.88 192.58 -1 -2 0 3976.30 192.28 1 -3 0 747.03 37.20 1 3 0 754.72 37.90 -1 -3 0 850.21 38.20 -1 -3 0 812.02 37.80 -1 3 0 751.22 37.90 1 4 0 11.40 1.70 1 -4 0 9.60 1.10 1 4 0 10.90 2.00 -1 -4 0 10.80 1.60 -1 4 0 10.70 1.80 -1 -4 0 10.70 1.90 1 5 0 1444.46 67.99 1 -5 0 1333.17 66.39 1 5 0 1325.97 67.39 1 -5 0 1447.76 68.09 -1 -5 0 1425.66 67.59 -1 5 0 1435.86 68.09 -1 5 0 1337.27 67.49 1 6 0 23.80 3.00 1 6 0 30.90 4.00 1 -6 0 28.70 3.70 1 -6 0 27.80 2.30 -1 -6 0 30.80 3.30 -1 6 0 29.90 3.60 -1 6 0 29.00 3.20 1 7 0 1.40 1.60 1 -7 0 2.70 1.00 1 -7 0 0.90 1.70 1 7 0 1.70 1.20 -1 7 0 1.10 1.10 -1 -7 0 2.30 1.40 -1 7 0 3.40 1.80 1 8 0 50.39 4.20 1 -8 0 47.50 5.70 1 8 0 57.59 5.30 1 -8 0 48.90 4.40 1 -8 0 50.19 4.20 1 8 0 44.10 5.60 1 8 0 60.89 4.80 -1 8 0 56.79 4.50 -1 8 0 62.99 5.50 -1 -8 0 50.89 5.00 -1 -8 0 55.89 5.40 -1 8 0 43.80 3.80 -1 -8 0 52.89 4.60 1 -9 0 344.67 19.50 1 9 0 308.57 17.90 1 9 0 321.87 17.30 1 9 0 325.17 19.90 1 -9 0 322.07 17.00 1 -9 0 309.27 17.70 1 9 0 328.97 19.30 -1 -9 0 324.97 18.70 -1 -9 0 330.27 17.70 -1 9 0 332.37 19.10 -1 9 0 313.57 17.80 -1 9 0 324.87 16.90 -1 9 0 311.77 19.10 -1 -9 0 327.97 19.20 1 10 0 7.30 1.70 1 10 0 3.30 2.00 1 -10 0 7.80 2.80 1 -10 0 5.90 1.80 1 10 0 7.10 2.00 1 -10 0 6.50 2.20 -1 10 0 4.60 1.40 -1 -10 0 3.30 2.10 -1 10 0 7.50 2.40 -1 -10 0 5.20 1.90 -1 10 0 5.90 1.60 -1 -10 0 2.50 2.40 -1 10 0 -1.40 3.80 1 -11 0 59.89 5.60 1 11 0 68.69 5.70 1 11 0 63.09 6.80 1 11 0 51.49 6.90 1 11 0 57.09 4.80 1 -11 0 66.59 7.00 1 -11 0 63.09 5.50 -1 -11 0 65.79 5.20 -1 -11 0 56.59 6.70 -1 11 0 71.69 5.60 -1 -11 0 61.49 5.10 -1 11 0 68.09 6.50 -1 11 0 56.49 4.20 1 12 0 6.10 4.00 1 12 0 0.10 1.10 1 -12 0 2.50 2.10 1 -12 0 0.30 1.10 -1 -12 0 -1.50 1.20 -1 12 0 -0.20 0.90 -1 -12 0 -1.10 1.60 -1 -12 0 -2.30 1.20 1 -13 0 2.30 1.90 1 -13 0 1.40 1.00 1 13 0 0.30 0.80 1 13 0 1.10 0.90 -1 13 0 0.80 0.90 -1 -13 0 1.50 1.70 1 14 0 40.90 3.00 1 -14 0 34.70 3.80 -1 14 0 27.10 3.80 -1 14 0 36.50 2.70 -1 -14 0 32.40 3.60 2 0 0 3506.75 164.78 2 0 0 3197.38 164.18 -2 0 0 3670.93 164.68 -2 0 0 3532.45 164.18 2 1 0 475.85 24.10 -2 1 0 500.35 24.00 -2 -1 0 540.35 24.70 -2 -1 0 488.55 23.80 -2 -1 0 486.95 24.30 -2 1 0 466.95 23.70 2 -2 0 2347.57 110.29 2 2 0 2298.57 109.79 -2 -2 0 2408.86 110.19 -2 -2 0 2352.66 109.59 -2 2 0 2134.29 109.69 2 3 0 546.35 27.90 2 -3 0 501.75 27.90 2 3 0 569.94 27.50 -2 -3 0 586.24 27.30 -2 -3 0 583.74 28.00 -2 3 0 552.74 27.50 2 4 0 272.47 15.00 2 -4 0 263.67 15.10 2 4 0 262.77 14.50 -2 -4 0 277.97 14.30 -2 4 0 288.97 14.60 -2 -4 0 286.07 15.00 2 -5 0 23.70 3.30 2 5 0 23.60 2.80 2 5 0 20.90 3.00 -2 -5 0 22.70 3.10 -2 5 0 24.60 2.80 -2 5 0 22.80 3.40 2 6 0 292.77 16.00 2 6 0 286.87 16.50 2 -6 0 286.97 16.80 -2 6 0 270.77 16.00 -2 6 0 299.27 16.10 -2 -6 0 290.17 16.30 2 -7 0 52.49 4.20 2 7 0 42.30 3.90 2 -7 0 50.79 5.60 2 7 0 58.89 5.00 2 -7 0 50.09 4.10 2 7 0 52.79 4.50 -2 -7 0 40.80 3.90 -2 7 0 42.90 4.00 -2 7 0 40.90 5.20 -2 -7 0 59.49 5.20 -2 7 0 52.09 4.80 -2 -7 0 48.40 5.00 2 -8 0 169.78 9.90 2 -8 0 184.18 12.40 2 8 0 170.68 11.30 2 -8 0 177.18 11.70 2 8 0 184.08 12.50 2 8 0 176.18 10.00 2 -8 0 169.98 10.30 2 8 0 150.68 10.20 -2 8 0 174.58 11.10 -2 8 0 151.58 9.20 -2 -8 0 176.28 11.50 -2 8 0 145.59 10.00 -2 -8 0 178.28 10.10 -2 -8 0 162.38 10.10 -2 -8 0 175.08 11.30 -2 8 0 167.88 11.10 2 -9 0 134.59 11.10 2 -9 0 137.39 8.50 2 9 0 141.69 10.10 2 -9 0 131.79 10.60 2 -9 0 144.19 9.10 2 9 0 132.29 11.10 2 9 0 146.89 8.70 2 9 0 138.09 9.20 -2 -9 0 138.69 10.00 -2 9 0 144.69 10.00 -2 9 0 126.49 9.60 -2 9 0 127.89 7.60 -2 9 0 141.59 9.00 -2 -9 0 124.19 9.80 -2 -9 0 137.39 8.70 2 10 0 81.69 5.80 2 -10 0 77.99 6.20 2 10 0 74.19 6.20 2 10 0 74.19 8.10 2 -10 0 70.89 6.20 2 -10 0 80.99 5.90 2 -10 0 83.69 7.70 2 10 0 69.99 7.10 -2 10 0 70.89 5.80 -2 -10 0 73.19 7.30 -2 -10 0 81.39 7.30 -2 10 0 68.19 6.90 2 11 0 0.20 2.50 2 -11 0 -1.00 1.00 2 -11 0 3.70 1.50 2 11 0 -0.30 1.10 2 -11 0 -0.40 1.30 2 11 0 -0.30 0.90 2 -11 0 0.60 1.90 -2 -11 0 1.50 1.20 -2 11 0 -0.30 0.80 -2 -11 0 0.50 1.90 2 12 0 2.40 1.30 2 -12 0 0.80 1.10 2 12 0 2.10 1.30 2 12 0 2.30 3.20 -2 12 0 3.30 1.20 -2 -12 0 1.80 2.00 -2 12 0 2.60 1.40 -2 -12 0 0.70 1.10 2 13 0 23.90 2.60 2 13 0 19.20 2.20 2 -13 0 21.60 2.60 2 -13 0 16.30 3.30 -2 13 0 23.90 2.30 -2 -13 0 16.90 2.30 -2 -13 0 16.60 3.30 3 0 0 1.20 0.70 3 0 0 0.50 0.90 -3 0 0 1.50 0.80 3 -1 0 81.89 5.50 3 1 0 86.69 5.50 3 1 0 80.49 5.20 3 -1 0 77.39 5.30 -3 1 0 85.99 4.90 -3 -1 0 88.89 5.50 3 -2 0 15.70 2.20 3 2 0 19.10 2.50 -3 2 0 13.50 1.70 -3 -2 0 14.10 1.70 -3 2 0 17.10 1.30 -3 -2 0 13.30 2.30 3 3 0 6678.33 340.57 3 -3 0 7483.45 341.37 3 3 0 7617.54 341.17 -3 3 0 6733.73 340.37 -3 -3 0 7438.36 341.27 3 -4 0 1629.04 79.39 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0 11.10 2.50 3 -9 0 10.00 3.40 3 -9 0 14.20 4.30 3 9 0 12.40 2.30 3 9 0 10.10 3.60 -3 -9 0 10.80 2.90 -3 9 0 13.10 2.30 -3 9 0 14.00 3.20 -3 -9 0 6.90 2.50 -3 -9 0 16.20 2.60 -3 9 0 8.00 3.00 -3 9 0 15.50 2.40 3 -10 0 21.70 4.30 3 -10 0 15.60 3.70 3 10 0 21.80 4.30 3 -10 0 17.20 3.10 3 -10 0 19.50 3.40 3 -10 0 17.80 5.00 3 10 0 19.80 3.00 3 -10 0 24.40 3.80 3 10 0 20.30 3.00 3 10 0 16.70 4.40 -3 10 0 12.80 2.40 -3 -10 0 18.30 4.20 -3 10 0 13.50 3.00 -3 10 0 18.10 2.60 -3 -10 0 14.70 3.20 3 11 0 38.80 5.90 3 -11 0 51.29 4.90 3 -11 0 45.70 5.60 3 11 0 50.49 4.50 3 11 0 50.29 4.40 3 -11 0 41.60 4.20 -3 -11 0 42.50 4.50 -3 -11 0 47.90 5.30 -3 11 0 45.60 3.70 -3 11 0 46.00 3.80 3 12 0 4.20 1.40 3 12 0 1.00 3.00 3 12 0 3.70 1.40 3 -12 0 1.70 1.30 3 -12 0 3.90 2.20 -3 -12 0 4.00 2.00 -3 -12 0 2.20 1.30 -3 12 0 1.40 0.90 3 13 0 44.20 3.60 3 13 0 44.00 3.00 3 -13 0 42.40 3.50 3 -13 0 34.80 4.00 -3 -13 0 43.80 3.30 -3 13 0 39.30 4.40 -3 -13 0 36.10 3.80 4 0 0 11.70 2.00 -4 0 0 14.20 2.10 4 1 0 19.50 2.90 4 1 0 28.30 2.80 4 -1 0 18.20 3.00 -4 -1 0 24.10 2.90 -4 1 0 23.80 2.30 4 2 0 437.86 22.60 4 -2 0 435.36 23.30 4 -2 0 440.66 22.90 4 2 0 434.86 23.10 -4 2 0 425.56 21.20 -4 -2 0 447.26 23.00 4 -3 0 1829.02 92.59 4 3 0 1836.22 92.19 4 3 0 1997.00 92.99 4 -3 0 1952.70 93.29 -4 -3 0 1933.91 92.99 4 4 0 1.90 1.50 4 4 0 2.30 1.20 4 -4 0 2.00 1.80 4 -4 0 1.20 1.10 -4 -4 0 3.20 1.70 -4 4 0 3.20 1.10 -4 4 0 0.30 5.50 -4 -4 0 2.50 1.70 4 -5 0 34.60 3.40 4 5 0 26.30 3.60 4 -5 0 33.40 4.80 4 -5 0 27.70 3.30 4 -5 0 34.60 4.20 -4 5 0 34.00 6.70 -4 5 0 30.00 3.30 -4 5 0 29.80 3.10 -4 -5 0 28.60 3.10 -4 -5 0 35.20 3.90 -4 -5 0 34.30 4.50 4 -6 0 24.80 4.60 4 -6 0 21.30 3.00 4 -6 0 18.60 3.70 4 6 0 19.90 2.90 4 -6 0 19.60 2.80 4 -6 0 16.50 2.80 4 6 0 19.10 3.90 4 6 0 19.10 3.50 4 6 0 28.00 3.40 -4 6 0 21.80 3.00 -4 -6 0 19.70 3.40 -4 6 0 22.20 5.50 -4 -6 0 19.30 2.60 -4 -6 0 21.00 3.90 -4 6 0 17.90 2.50 -4 6 0 15.70 2.60 4 7 0 6.60 1.90 4 7 0 6.10 2.30 4 7 0 9.80 3.30 4 -7 0 4.70 2.30 4 7 0 7.40 1.80 4 -7 0 9.10 3.10 4 -7 0 5.20 1.90 4 -7 0 4.80 3.10 4 -7 0 8.50 2.20 4 -7 0 2.60 1.60 -4 7 0 5.30 1.70 -4 7 0 4.10 1.80 -4 -7 0 7.10 2.20 -4 -7 0 8.70 2.90 -4 -7 0 5.70 1.70 -4 7 0 5.80 3.10 4 -8 0 187.18 14.30 4 -8 0 200.28 13.70 4 -8 0 199.68 13.60 4 8 0 186.68 13.70 4 -8 0 202.58 12.40 4 8 0 189.28 11.80 4 8 0 196.38 11.50 4 -8 0 185.68 11.50 4 8 0 193.38 13.20 4 -8 0 190.08 11.30 -4 -8 0 201.48 11.70 -4 8 0 183.58 13.20 -4 -8 0 188.68 13.70 -4 8 0 193.78 11.10 -4 8 0 180.78 11.00 -4 8 0 199.48 12.50 -4 -8 0 182.98 12.30 4 -9 0 15.60 3.20 4 -9 0 20.10 4.30 4 9 0 15.10 4.30 4 -9 0 19.10 5.30 4 9 0 11.90 3.80 4 -9 0 13.70 3.70 4 -9 0 16.60 3.20 4 9 0 15.50 2.90 -4 9 0 11.90 2.20 -4 9 0 12.70 2.40 -4 9 0 18.30 4.10 -4 9 0 18.00 3.80 -4 -9 0 18.00 3.70 -4 -9 0 21.70 3.80 -4 -9 0 17.70 2.90 4 -10 0 136.19 8.90 4 -10 0 130.09 10.30 4 -10 0 145.09 9.50 4 10 0 114.59 10.60 4 10 0 135.79 8.60 4 10 0 138.59 8.90 -4 -10 0 129.39 9.40 -4 10 0 131.69 7.90 -4 -10 0 136.99 9.10 -4 10 0 137.69 10.30 -4 10 0 131.39 7.90 4 11 0 30.10 3.20 4 11 0 19.10 4.60 4 11 0 28.90 3.30 4 -11 0 28.50 4.80 4 -11 0 23.10 3.50 4 -11 0 32.80 3.60 -4 -11 0 29.30 3.50 -4 11 0 30.60 4.40 4 12 0 3.50 1.20 4 -12 0 3.70 1.30 4 12 0 4.10 1.20 -4 -12 0 4.30 1.40 -4 -12 0 3.10 1.40 -4 12 0 1.40 1.60 5 0 0 0.60 1.40 -5 0 0 -0.50 1.40 -5 0 0 1.60 1.20 -5 0 0 2.60 1.20 5 1 0 133.89 9.40 5 -1 0 131.69 8.80 5 -1 0 133.09 9.60 5 1 0 146.29 9.00 -5 1 0 137.29 13.30 -5 -1 0 141.69 8.70 -5 -1 0 127.69 8.10 -5 1 0 117.89 7.80 -5 1 0 123.79 8.50 -5 -1 0 138.99 8.80 -5 1 0 130.69 7.80 5 2 0 2.40 1.80 5 -2 0 -0.40 1.10 5 2 0 1.20 1.30 5 -2 0 2.00 1.70 -5 -2 0 1.00 1.40 -5 -2 0 0.70 1.50 -5 -2 0 1.10 1.40 -5 2 0 3.40 5.20 -5 2 0 -0.90 1.30 -5 2 0 -0.80 1.00 5 3 0 141.19 9.30 5 -3 0 130.09 10.00 5 3 0 130.79 9.70 5 -3 0 122.49 8.40 5 -3 0 138.59 8.70 5 -3 0 141.39 9.50 -5 3 0 132.39 8.10 -5 -3 0 141.99 9.00 -5 -3 0 128.69 8.60 -5 3 0 143.49 13.40 -5 3 0 131.59 9.00 -5 -3 0 133.89 9.50 5 -4 0 13.10 2.20 5 -4 0 11.90 3.30 5 -4 0 14.50 3.20 5 4 0 13.40 2.50 5 4 0 11.10 2.10 5 -4 0 9.50 2.10 5 4 0 10.90 2.60 5 4 0 8.80 2.70 -5 -4 0 8.80 2.50 -5 -4 0 7.10 2.30 -5 4 0 11.10 2.00 -5 4 0 9.50 2.50 -5 4 0 11.70 5.70 -5 -4 0 13.20 2.70 5 5 0 34.80 4.10 5 -5 0 40.70 4.20 5 -5 0 41.50 4.10 5 -5 0 37.00 4.90 5 5 0 37.60 5.10 5 -5 0 36.00 5.60 5 5 0 42.70 4.10 5 5 0 47.50 5.20 -5 5 0 41.70 3.50 -5 -5 0 36.60 3.80 -5 5 0 38.20 4.50 -5 -5 0 47.00 4.30 -5 -5 0 39.20 5.20 -5 5 0 49.70 7.40 5 -6 0 211.48 15.40 5 -6 0 223.78 14.80 5 6 0 230.48 15.10 5 -6 0 229.48 13.60 5 -6 0 224.38 13.00 5 6 0 231.78 14.30 5 6 0 214.58 12.70 5 6 0 213.58 13.00 -5 -6 0 222.88 13.40 -5 -6 0 210.68 14.80 -5 6 0 218.58 14.20 -5 6 0 222.68 15.50 -5 -6 0 228.88 12.90 -5 6 0 205.38 12.30 5 -7 0 51.89 5.10 5 -7 0 47.00 6.90 5 7 0 43.70 4.30 5 -7 0 49.60 5.00 5 7 0 48.00 4.50 5 -7 0 47.20 5.90 5 7 0 41.70 6.00 -5 -7 0 43.10 4.80 -5 -7 0 40.60 5.90 -5 7 0 42.20 5.50 -5 7 0 42.20 6.20 -5 7 0 48.40 3.90 -5 -7 0 47.20 4.40 5 -8 0 54.99 8.10 5 8 0 67.69 7.10 5 8 0 71.09 5.50 5 -8 0 66.09 5.80 5 8 0 61.29 5.50 5 -8 0 70.59 6.00 5 -8 0 63.29 8.70 -5 8 0 66.49 7.10 -5 -8 0 55.49 7.20 -5 8 0 77.79 7.00 -5 8 0 63.49 4.70 -5 -8 0 58.89 5.70 -5 -8 0 69.19 5.40 5 -9 0 5.90 4.10 5 9 0 8.80 2.00 5 -9 0 5.20 2.40 5 9 0 7.30 2.00 5 -9 0 7.90 2.10 5 9 0 7.90 3.20 -5 9 0 8.40 1.80 -5 9 0 4.60 2.30 -5 -9 0 7.80 1.90 -5 -9 0 5.80 2.20 -5 -9 0 8.50 2.30 -5 9 0 5.00 2.50 5 10 0 10.20 2.00 5 -10 0 4.80 4.40 5 -10 0 9.80 2.20 5 -10 0 8.80 2.40 5 10 0 10.00 3.20 5 10 0 10.60 2.10 -5 -10 0 7.30 2.10 -5 -10 0 10.50 2.50 -5 10 0 10.60 2.70 5 11 0 49.99 6.10 5 -11 0 56.49 4.00 5 11 0 64.49 4.40 5 11 0 67.59 4.60 -5 -11 0 50.99 4.00 -5 -11 0 65.49 4.80 -5 11 0 59.09 5.40 6 0 0 100.09 7.90 6 0 0 100.79 6.90 6 0 0 93.09 6.80 6 0 0 107.79 8.90 -6 0 0 93.99 6.80 -6 0 0 108.89 7.40 -6 0 0 90.89 8.30 6 1 0 46.30 6.00 6 1 0 65.69 6.00 6 -1 0 50.29 6.20 6 -1 0 67.59 6.00 6 -1 0 54.99 4.80 6 1 0 57.49 4.90 6 -1 0 59.99 4.80 6 1 0 58.49 5.10 -6 1 0 45.70 4.80 -6 1 0 59.19 4.60 -6 1 0 48.90 6.30 -6 -1 0 57.19 5.20 -6 -1 0 51.49 4.90 -6 -1 0 55.39 5.40 6 -2 0 2.10 1.80 6 -2 0 1.90 2.10 6 2 0 3.70 1.50 6 -2 0 4.50 1.80 6 2 0 2.20 2.20 6 -2 0 1.20 1.20 6 2 0 2.90 1.80 -6 -2 0 2.60 2.70 -6 2 0 1.50 1.80 -6 -2 0 2.00 1.90 -6 2 0 3.00 1.30 -6 2 0 1.40 2.90 -6 -2 0 6.10 1.80 6 3 0 0.60 1.30 6 -3 0 -0.70 1.90 6 3 0 2.40 1.60 6 -3 0 1.40 1.50 6 3 0 0.80 1.80 6 -3 0 -1.50 1.00 6 -3 0 1.60 2.30 -6 3 0 0.00 0.90 -6 -3 0 -1.20 1.60 -6 -3 0 -1.90 1.60 -6 3 0 1.30 1.80 -6 3 0 -1.30 2.90 -6 -3 0 1.10 3.00 -6 -3 0 -3.20 2.00 6 4 0 63.99 5.60 6 4 0 71.99 5.80 6 -4 0 70.19 5.90 6 -4 0 71.09 5.80 6 -4 0 73.59 7.30 6 -4 0 74.29 8.10 6 4 0 78.89 7.60 -6 -4 0 73.99 7.10 -6 -4 0 74.59 5.80 -6 -4 0 71.79 5.60 -6 -4 0 74.29 7.00 -6 4 0 76.69 8.50 -6 4 0 72.79 5.20 -6 4 0 74.29 6.40 6 -5 0 234.48 14.00 6 5 0 245.18 14.10 6 5 0 231.08 15.90 6 -5 0 231.48 16.80 6 -5 0 245.68 16.20 6 5 0 243.68 13.70 6 -5 0 252.77 14.50 -6 -5 0 252.27 13.70 -6 5 0 234.88 14.90 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3.60 -6 10 0 36.50 4.00 7 0 0 -1.50 1.30 7 0 0 -1.70 1.80 7 0 0 3.00 1.60 -7 0 0 1.10 3.10 -7 0 0 0.40 1.50 7 -1 0 13.40 2.60 7 -1 0 12.00 2.50 7 1 0 17.50 3.00 7 1 0 15.70 2.60 7 1 0 12.80 3.50 7 -1 0 13.60 3.80 -7 -1 0 15.70 3.10 -7 1 0 19.80 5.80 -7 -1 0 14.10 4.40 -7 1 0 14.10 3.20 -7 1 0 12.80 2.50 7 2 0 3.00 1.70 7 -2 0 2.20 1.60 7 2 0 3.10 2.50 7 -2 0 -0.30 2.20 7 2 0 1.90 1.30 7 -2 0 1.20 1.10 -7 2 0 -2.80 4.00 -7 -2 0 -0.20 1.50 -7 2 0 1.00 1.90 -7 -2 0 0.70 4.10 -7 2 0 -0.10 1.40 7 -3 0 2.90 2.90 7 3 0 1.60 1.20 7 3 0 2.30 1.70 7 -3 0 3.90 1.50 7 3 0 1.80 2.10 7 -3 0 4.10 1.90 -7 3 0 3.20 1.70 -7 -3 0 3.20 3.90 -7 3 0 3.20 4.50 -7 3 0 2.60 1.50 -7 -3 0 -0.50 1.40 7 -4 0 65.79 5.90 7 4 0 66.29 5.40 7 -4 0 82.19 6.00 7 4 0 62.09 7.00 7 4 0 73.19 5.50 7 -4 0 66.79 8.10 -7 4 0 70.89 5.30 -7 4 0 53.59 9.60 -7 4 0 63.29 5.90 -7 -4 0 76.79 6.90 7 5 0 11.30 3.40 7 5 0 11.80 2.30 7 5 0 10.80 2.20 7 -5 0 11.20 4.20 7 -5 0 10.00 2.20 7 -5 0 7.00 2.30 -7 5 0 12.10 2.70 -7 5 0 8.00 6.00 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3 -3 -24 2.50 1.20 3 -3 -24 1.20 1.20 -3 -3 -24 4.50 1.20 -3 -3 -24 1.60 1.40 -3 -3 -24 4.00 1.20 -3 -3 -24 1.40 0.90 3 -4 -24 5.80 1.20 3 -4 -24 3.60 1.50 -3 -4 -24 7.30 1.40 -3 -4 -24 4.90 1.20 -3 -4 -24 5.30 1.80 -3 -4 -24 7.20 1.20 4 2 -24 15.50 1.80 -4 2 -24 15.10 1.80 -4 2 -24 11.30 2.30 -4 2 -24 16.00 1.80 4 1 -24 3.90 1.10 -4 1 -24 5.30 1.20 -4 1 -24 4.20 1.20 -4 1 -24 5.50 1.90 -4 1 -24 5.90 1.20 4 0 -24 -0.70 0.70 4 0 -24 3.70 1.40 -4 0 -24 1.10 0.90 -4 0 -24 -0.50 1.00 -4 0 -24 1.90 0.90 -4 0 -24 1.30 0.80 4 -1 -24 2.50 1.40 4 -1 -24 2.90 1.00 -4 -1 -24 6.70 1.50 -4 -1 -24 4.70 1.50 -4 -1 -24 7.90 2.50 -4 -1 -24 3.80 1.10 -4 -1 -24 6.40 1.30 4 -2 -24 12.70 2.20 -4 -2 -24 13.80 3.80 -4 -2 -24 12.80 1.90 -4 -2 -24 15.90 1.90 -4 -2 -24 13.90 1.60 -4 -2 -24 13.00 2.20 0 5 -25 0.00 0.90 0 5 -25 -1.60 1.40 0 5 -25 0.20 0.70 0 4 -25 1.40 0.90 0 4 -25 1.10 1.00 0 -4 25 2.00 2.20 0 4 -25 0.50 1.20 0 4 -25 1.30 1.10 0 3 -25 -1.60 1.20 0 3 -25 -0.70 0.90 0 3 -25 0.40 0.90 0 3 -25 -0.10 0.90 0 -3 25 1.10 1.70 0 2 -25 -0.80 0.80 0 2 -25 -1.50 1.40 0 2 -25 -0.50 0.60 0 2 -25 0.80 1.00 0 2 -25 -0.30 1.50 0 1 -25 0.90 1.00 0 1 -25 1.70 1.10 0 1 -25 2.40 1.10 0 1 -25 2.10 1.50 0 1 -25 3.50 1.30 0 0 -25 -0.30 0.80 0 0 -25 -0.20 0.80 0 0 25 -0.10 1.80 0 0 -25 -0.40 1.40 0 0 -25 -0.80 1.00 0 0 -25 1.50 1.00 0 1 25 -0.40 1.80 0 -1 -25 1.50 1.20 0 -1 -25 1.70 1.40 0 -1 -25 0.70 0.90 0 -1 -25 1.70 1.10 0 -1 -25 2.20 1.20 0 -2 -25 -0.30 0.90 0 2 25 1.40 1.00 0 -2 -25 0.10 0.70 0 2 25 3.20 2.00 0 -2 -25 0.10 0.90 0 -2 -25 -0.10 1.10 0 -3 -25 0.50 0.80 0 -3 -25 0.50 0.90 0 -3 -25 0.80 1.20 0 3 25 2.30 2.00 0 -3 -25 0.00 0.90 0 3 25 1.00 0.90 0 4 25 2.30 1.80 0 -4 -25 -0.20 0.80 0 -4 -25 0.70 0.90 0 -4 -25 2.00 1.50 0 -4 -25 0.90 1.00 0 4 25 -0.40 0.80 0 -5 -25 -1.80 1.10 0 -5 -25 -0.20 0.60 0 5 25 0.40 0.80 0 -5 -25 -1.20 1.00 0 -5 -25 0.50 0.90 1 5 -25 6.20 1.10 1 5 -25 9.60 1.40 -1 5 -25 4.80 1.10 -1 5 -25 10.50 1.80 -1 5 -25 8.00 1.30 1 -4 25 4.00 2.40 1 4 -25 9.30 1.50 1 4 -25 6.20 1.70 1 4 -25 5.60 1.20 -1 4 -25 7.40 1.40 -1 -4 25 7.30 3.80 -1 4 -25 7.00 1.30 -1 4 -25 4.20 1.50 -1 4 -25 9.10 1.60 1 -3 25 17.50 3.70 1 3 -25 21.30 2.20 1 3 -25 18.70 2.60 1 3 -25 18.70 2.20 1 3 -25 14.30 2.80 -1 3 -25 19.90 3.10 -1 3 -25 20.00 2.30 -1 3 -25 22.30 2.60 -1 -3 25 18.30 4.00 -1 3 -25 23.50 2.30 1 -2 25 11.60 2.70 1 2 -25 12.70 1.80 1 2 -25 14.20 1.90 1 2 -25 10.00 2.20 1 2 -25 15.80 2.40 -1 2 -25 12.30 2.00 -1 2 -25 17.50 2.00 -1 2 -25 11.80 2.60 -1 2 -25 13.60 1.70 -1 2 -25 12.80 2.20 1 1 -25 4.50 1.30 1 1 -25 8.90 1.50 1 1 -25 7.20 1.90 1 1 -25 8.10 1.70 1 1 -25 8.60 1.80 -1 1 -25 7.60 1.90 -1 1 -25 5.80 2.00 -1 1 -25 6.40 1.40 -1 1 -25 9.00 1.60 -1 1 -25 4.30 1.30 -1 -1 25 10.00 2.80 1 0 -25 16.80 2.20 1 0 -25 21.70 2.20 1 0 -25 20.80 3.20 1 0 -25 21.40 2.70 1 0 -25 21.80 2.50 1 0 25 17.00 3.60 -1 0 25 21.10 4.10 -1 0 -25 21.90 2.50 -1 0 -25 21.50 2.70 -1 0 -25 22.20 2.30 -1 0 -25 22.40 3.30 -1 0 -25 20.90 2.50 1 -1 -25 6.30 1.50 1 -1 -25 6.30 1.60 1 1 25 10.00 2.50 1 -1 -25 7.50 1.50 1 -1 -25 4.30 1.90 -1 -1 -25 8.80 1.90 -1 -1 -25 6.30 1.40 -1 -1 -25 8.30 1.80 -1 -1 -25 5.20 1.80 -1 1 25 8.90 2.60 -1 -1 -25 7.30 1.60 1 -2 -25 18.40 2.40 1 -2 -25 11.30 2.50 1 -2 -25 18.10 2.10 1 2 25 12.40 3.00 1 2 25 14.10 2.30 1 -2 -25 12.60 2.00 -1 2 25 16.60 2.30 -1 -2 -25 14.90 2.10 -1 -2 -25 16.50 2.20 -1 2 25 12.40 3.10 -1 -2 -25 14.70 2.80 -1 -2 -25 16.10 2.30 1 3 25 16.80 3.70 1 3 25 18.70 2.30 1 -3 -25 23.40 2.50 1 -3 -25 18.00 3.10 1 -3 -25 21.50 2.50 1 -3 -25 20.60 2.40 -1 -3 -25 22.20 2.50 -1 3 25 17.90 4.10 -1 3 25 24.90 2.60 -1 -3 -25 19.60 2.20 -1 -3 -25 18.00 2.80 -1 -3 -25 25.70 2.60 1 4 25 10.70 1.80 1 -4 -25 5.10 1.80 1 -4 -25 8.70 1.50 1 -4 -25 12.20 1.80 -1 -4 -25 9.50 1.70 -1 -4 -25 7.40 1.50 -1 4 25 10.50 1.80 -1 -4 -25 8.80 1.50 -1 -4 -25 5.80 1.80 1 -5 -25 10.00 1.40 1 -5 -25 9.80 2.00 1 -5 -25 11.50 1.60 1 -5 -25 12.00 1.70 -1 5 25 12.40 1.70 -1 -5 -25 13.30 1.80 -1 -5 -25 10.10 1.80 -1 -5 -25 9.20 1.80 -1 -5 -25 11.60 1.80 2 4 -25 1.50 0.90 2 4 -25 0.00 0.60 -2 4 -25 0.80 1.30 -2 4 -25 -0.50 0.70 -2 4 -25 0.10 0.70 2 3 -25 -2.30 1.40 2 -3 25 -0.60 2.10 2 3 -25 0.40 0.80 2 3 -25 1.90 0.90 -2 3 -25 1.30 1.00 -2 3 -25 1.90 0.90 -2 3 -25 0.10 1.30 -2 3 -25 0.90 0.90 2 2 -25 2.10 1.10 2 2 -25 2.80 0.90 2 2 -25 3.80 1.30 2 2 -25 1.30 1.20 2 -2 25 5.40 2.00 -2 2 -25 1.20 1.50 -2 2 -25 3.40 1.20 -2 2 -25 1.80 1.00 -2 2 -25 2.20 1.10 -2 -2 25 3.30 2.40 2 -1 25 6.50 2.00 2 1 -25 6.80 1.50 2 1 -25 8.50 1.80 2 1 -25 9.20 1.50 2 1 -25 7.40 2.10 -2 1 -25 11.80 2.00 -2 1 -25 11.60 2.50 -2 1 -25 12.40 1.80 -2 -1 25 10.60 3.10 -2 1 -25 10.80 1.80 2 0 -25 2.00 1.10 2 0 -25 2.60 1.50 2 0 -25 1.70 1.10 2 0 -25 4.70 1.10 2 0 25 0.00 2.00 -2 0 -25 3.90 1.20 -2 0 -25 3.20 1.10 -2 0 -25 3.10 1.80 -2 0 -25 3.90 1.30 -2 0 25 -0.30 2.20 -2 0 -25 5.80 1.40 2 -1 -25 10.10 1.60 2 -1 -25 8.70 1.60 2 -1 -25 9.10 1.60 -2 -1 -25 12.30 2.00 -2 -1 -25 8.40 1.60 -2 -1 -25 8.40 1.80 -2 -1 -25 10.60 1.70 -2 -1 -25 9.00 2.20 2 -2 -25 5.70 1.30 2 -2 -25 2.90 1.70 2 -2 -25 4.20 1.10 2 -2 -25 3.20 1.10 -2 -2 -25 2.00 1.10 -2 -2 -25 1.70 1.40 -2 2 25 3.60 2.40 -2 -2 -25 3.00 1.20 -2 -2 -25 1.10 1.40 -2 -2 -25 2.20 1.20 2 3 25 -0.60 1.30 2 -3 -25 0.40 0.90 2 -3 -25 0.30 0.90 2 -3 -25 -0.10 1.40 -2 3 25 0.10 2.40 -2 -3 -25 1.50 1.30 -2 -3 -25 2.30 1.00 -2 -3 -25 0.80 0.80 -2 -3 -25 2.20 1.00 2 -4 -25 0.80 0.70 2 4 25 0.40 1.70 2 -4 -25 0.50 1.30 2 -4 -25 0.30 0.90 2 -4 -25 -0.60 1.00 -2 4 25 0.00 0.70 -2 -4 -25 0.70 0.90 -2 -4 -25 2.00 1.50 -2 -4 -25 0.80 0.70 -2 -4 -25 0.40 0.80 3 3 -25 11.60 1.40 3 3 -25 12.50 1.50 -3 3 -25 8.70 1.50 -3 3 -25 7.00 1.80 -3 3 -25 10.90 1.50 3 2 -25 4.70 2.00 3 2 -25 5.30 1.10 3 2 -25 5.90 1.30 -3 2 -25 6.80 1.20 -3 2 -25 7.10 1.30 -3 2 -25 4.90 1.60 -3 2 -25 5.30 1.20 -3 2 -25 4.10 1.10 3 1 -25 2.70 1.30 3 1 -25 0.60 0.80 -3 1 -25 0.90 0.90 -3 1 -25 0.30 0.90 -3 1 -25 1.00 0.90 -3 1 -25 1.60 0.90 -3 1 -25 0.30 1.30 3 0 -25 11.00 1.70 3 0 -25 8.20 1.80 -3 0 -25 13.70 1.70 -3 0 -25 8.20 2.10 -3 0 -25 14.70 2.00 -3 0 -25 12.40 1.70 -3 0 -25 12.70 1.80 3 -1 -25 1.00 1.20 3 -1 -25 2.30 1.40 3 -1 -25 0.20 0.80 -3 -1 -25 0.60 0.80 -3 -1 -25 2.70 1.00 -3 -1 -25 0.50 1.20 -3 -1 -25 1.20 0.80 -3 -1 -25 0.40 0.90 3 -2 -25 4.10 1.20 3 -2 -25 3.70 1.50 -3 -2 -25 5.00 1.10 -3 -2 -25 4.50 2.80 -3 -2 -25 5.00 1.20 -3 -2 -25 3.40 1.60 3 -3 -25 13.10 1.60 3 -3 -25 8.70 2.20 -3 -3 -25 11.70 2.00 -3 -3 -25 12.30 1.70 -3 -3 -25 12.60 1.70 -3 -3 -25 15.20 1.80 0 4 -26 22.40 2.00 0 4 -26 19.00 1.80 0 3 -26 10.80 1.60 0 3 -26 8.50 1.70 0 3 -26 10.30 1.80 0 3 -26 8.50 1.40 0 2 -26 17.30 2.90 0 2 -26 23.40 2.60 0 -2 26 16.30 3.70 0 2 -26 21.20 2.30 0 2 -26 20.90 2.10 0 -1 26 7.80 2.40 0 1 -26 5.10 1.80 0 1 -26 4.40 1.10 0 1 -26 4.70 1.30 0 1 -26 5.40 1.20 0 1 -26 4.10 1.30 0 0 -26 2.20 1.20 0 0 -26 3.30 1.00 0 0 -26 0.30 1.60 0 0 26 2.20 1.90 0 0 -26 4.90 1.20 0 0 -26 3.70 1.00 0 -1 -26 6.70 1.60 0 -1 -26 3.70 1.20 0 -1 -26 6.00 1.30 0 -1 -26 5.90 2.00 0 -2 -26 26.30 2.40 0 2 26 18.40 3.70 0 -2 -26 19.80 2.30 0 -2 -26 25.80 2.60 0 -2 -26 16.60 3.00 0 3 26 12.90 1.80 0 -3 -26 10.50 1.80 0 -3 -26 10.40 1.60 0 -3 -26 12.90 1.80 0 4 26 20.40 2.10 0 -4 -26 17.50 1.90 0 -4 -26 21.00 2.60 0 -4 -26 21.90 2.10 1 3 -26 0.50 0.80 1 3 -26 0.80 1.20 1 3 -26 0.30 0.80 -1 3 -26 0.00 0.80 -1 3 -26 1.70 0.90 -1 3 -26 0.50 0.70 -1 3 -26 1.20 1.20 1 2 -26 4.20 1.10 1 2 -26 3.30 1.00 1 2 -26 3.80 1.50 1 2 -26 4.00 1.30 1 -2 26 3.50 2.00 -1 2 -26 5.10 1.20 -1 2 -26 3.60 1.20 -1 2 -26 5.90 1.80 -1 2 -26 3.00 1.10 1 1 -26 5.20 1.10 1 -1 26 4.40 2.40 1 1 -26 4.50 1.80 1 1 -26 7.20 1.50 1 1 -26 4.50 1.20 -1 1 -26 5.40 1.30 -1 1 -26 4.70 1.40 -1 1 -26 6.30 1.10 -1 1 -26 6.20 1.30 -1 1 -26 5.70 2.00 -1 -1 26 1.70 2.40 1 0 -26 0.50 0.90 1 0 -26 2.40 1.10 1 0 -26 -0.40 1.30 1 0 -26 0.70 0.90 -1 0 -26 1.50 1.00 -1 0 -26 0.20 1.30 -1 0 26 -1.50 1.80 -1 0 -26 1.10 0.80 -1 0 -26 -0.80 0.60 -1 0 -26 0.20 0.90 1 -1 -26 6.40 1.60 1 -1 -26 3.80 1.50 1 1 26 1.60 1.80 1 -1 -26 4.90 1.10 1 -1 -26 4.70 1.30 -1 1 26 3.90 2.20 -1 -1 -26 3.80 1.20 -1 -1 -26 6.50 1.40 -1 -1 -26 6.80 1.60 -1 -1 -26 4.40 1.80 1 -2 -26 3.60 1.00 1 -2 -26 1.20 1.50 1 -2 -26 3.20 1.10 1 -2 -26 4.50 1.30 -1 -2 -26 5.00 1.20 -1 -2 -26 3.90 1.60 -1 -2 -26 5.50 1.20 -1 -2 -26 3.80 1.30 1 -3 -26 -1.50 0.80 1 -3 -26 0.80 0.80 1 -3 -26 0.80 1.00 1 -3 -26 -0.50 1.00 -1 -3 -26 -0.10 0.80 -1 -3 -26 -1.70 1.00 -1 -3 -26 1.00 0.80 -1 -3 -26 -0.10 0.60 2 2 -26 5.30 1.10 2 2 -26 3.60 1.40 2 2 -26 3.60 1.00 -2 2 -26 5.30 1.00 -2 2 -26 5.90 1.80 -2 2 -26 5.90 1.20 -2 2 -26 4.90 1.30 2 1 -26 10.40 1.80 2 1 -26 11.40 1.70 -2 1 -26 7.00 1.90 -2 1 -26 9.40 1.60 -2 1 -26 11.30 1.80 -2 1 -26 12.00 1.60 -2 1 -26 13.80 1.60 2 0 -26 1.20 0.80 2 0 -26 -0.50 0.80 2 0 -26 1.80 1.20 -2 0 -26 2.30 0.90 -2 0 -26 1.30 1.00 -2 0 -26 2.30 1.30 -2 0 -26 1.60 0.70 2 -1 -26 15.30 1.80 2 -1 -26 10.80 1.50 2 -1 -26 7.50 1.40 -2 -1 -26 11.30 1.80 -2 -1 -26 11.60 1.70 -2 -1 -26 11.30 2.20 -2 -1 -26 12.50 1.70 -2 -1 -26 11.40 1.70 2 -2 -26 4.50 1.20 2 -2 -26 5.30 1.00 2 -2 -26 2.10 1.40 2 -2 -26 4.10 1.00 -2 -2 -26 5.70 1.60 -2 -2 -26 5.70 1.20 -2 -2 -26 4.80 1.00 -2 -2 -26 4.30 1.10 0 1 -27 20.40 2.10 0 1 -27 20.40 1.80 0 1 -27 14.90 2.60 0 1 -27 23.30 2.30 0 0 -27 0.50 0.70 0 0 -27 1.50 1.30 0 0 -27 -0.60 0.80 0 0 -27 -0.50 0.90 0 -1 -27 19.00 2.20 0 -1 -27 20.00 2.10 0 -1 -27 19.30 2.70 0 -1 -27 23.40 1.90 1 1 -27 0.40 0.80 1 1 -27 1.90 0.90 1 1 -27 -0.80 1.00 -1 1 -27 1.60 0.80 -1 1 -27 0.80 1.20 -1 1 -27 1.90 0.80 1 0 -27 0.60 0.70 1 0 -27 -0.70 0.90 1 0 -27 1.20 0.90 -1 0 -27 0.80 0.90 -1 0 -27 0.30 0.60 -1 0 -27 1.40 1.20 -1 0 -27 1.70 0.90 1 -1 -27 0.60 0.70 1 -1 -27 1.90 0.90 1 -1 -27 1.10 1.30 -1 -1 -27 1.10 1.10 -1 -1 -27 -0.20 0.70 -1 -1 -27 1.70 0.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 6297 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 O1 O 0.0667(5) 0.5699(3) 0.80049(12) 0.1052(12) Uani 1 1 d . . . . . Cl1 Cl 0.6335(2) 0.29019(10) 0.43748(7) 0.1153(5) Uani 1 1 d . . . . . O2 O -0.1059(4) 0.5322(2) 0.72337(15) 0.0852(8) Uani 1 1 d . U . . . H2 H -0.143887 0.483375 0.745734 0.128 Uiso 1 1 calc R U . . . O3 O 0.2850(4) 0.8566(2) 0.73165(13) 0.0713(6) Uani 1 1 d . . . . . O4 O 0.2068(3) 0.77693(16) 0.62708(9) 0.0535(5) Uani 1 1 d . . . . . H4 H 0.121308 0.817132 0.620421 0.080 Uiso 1 1 calc R U . . . O7 O 0.5235(4) 0.5311(2) 0.40246(10) 0.0685(6) Uani 1 1 d D . . . . C1 C -0.0674(5) 0.7759(3) 0.71854(15) 0.0616(8) Uani 1 1 d . . . . . H24 H -0.169676 0.740320 0.702112 0.092 Uiso 1 1 calc R U . . . H25 H -0.039692 0.842598 0.696146 0.092 Uiso 1 1 calc R U . . . H1 H -0.089886 0.796415 0.758920 0.092 Uiso 1 1 calc R U . . . C2 C 0.0898(4) 0.6922(2) 0.71601(13) 0.0543(7) Uani 1 1 d . . . . . C3 C 0.1485(4) 0.6685(2) 0.65014(12) 0.0468(6) Uani 1 1 d . . . . . C4 C 0.3150(4) 0.5898(2) 0.64578(12) 0.0478(6) Uani 1 1 d . . . . . C5 C 0.3731(4) 0.5848(2) 0.57956(11) 0.0459(6) Uani 1 1 d . . . . . H20 H 0.403333 0.662503 0.568183 0.055 Uiso 1 1 calc R U . . . H5 H 0.47(2) 0.492(14) 0.374(6) 0.35(8) Uiso 1 1 d D . . . . C20 C 0.1376(6) 0.5063(4) 0.43280(18) 0.0832(11) Uani 1 1 d . . . . . H15 H 0.085232 0.439351 0.445306 0.100 Uiso 1 1 calc R U . . . C6 C 0.5371(4) 0.5128(3) 0.56796(13) 0.0570(7) Uani 1 1 d . . . . . H18 H 0.630380 0.535633 0.594626 0.068 Uiso 1 1 calc R U . . . H19 H 0.510740 0.433714 0.575426 0.068 Uiso 1 1 calc R U . . . C19 C 0.0778(9) 0.5468(7) 0.3863(3) 0.127(2) Uani 1 1 d . . . . . H19A H 0.123912 0.613772 0.371217 0.153 Uiso 1 1 calc R U . . . H19B H -0.013123 0.510267 0.366609 0.153 Uiso 1 1 calc R U . . . C7 C 0.5978(4) 0.5274(3) 0.50384(13) 0.0586(7) Uani 1 1 d . . . . . H8 H 0.628036 0.606238 0.497359 0.070 Uiso 1 1 calc R U . . . H9 H 0.703079 0.482750 0.497723 0.070 Uiso 1 1 calc R U . . . C9 C 0.4368(5) 0.3646(3) 0.45479(16) 0.0677(8) Uani 1 1 d . . . . . H9A H 0.349546 0.348228 0.424721 0.081 Uiso 1 1 calc R U . . . H9B H 0.391852 0.337157 0.492295 0.081 Uiso 1 1 calc R U . . . C8 C 0.4616(4) 0.4925(2) 0.45875(12) 0.0525(7) Uani 1 1 d . . . . . C10 C 0.0166(5) 0.5894(3) 0.75000(15) 0.0648(7) Uani 1 1 d . U . . . C11 C 0.2459(5) 0.7427(3) 0.75102(13) 0.0642(8) Uani 1 1 d . . . . . H3 H 0.211984 0.746277 0.792792 0.077 Uiso 1 1 calc R U . . . C12 C 0.4117(5) 0.6706(4) 0.74645(14) 0.0707(9) Uani 1 1 d . . . . . H23 H 0.393326 0.600183 0.767686 0.085 Uiso 1 1 calc R U . . . H22 H 0.507993 0.710289 0.765365 0.085 Uiso 1 1 calc R U . . . C13 C 0.4625(4) 0.6436(3) 0.68257(13) 0.0577(7) Uani 1 1 d . . . . . H13A H 0.562282 0.592549 0.682923 0.069 Uiso 1 1 calc R U . . . H13B H 0.499471 0.713084 0.663367 0.069 Uiso 1 1 calc R U . . . C14 C 0.2781(5) 0.4694(3) 0.66909(15) 0.0627(8) Uani 1 1 d . . . . . H14A H 0.184936 0.435867 0.646488 0.094 Uiso 1 1 calc R U . . . H14B H 0.244227 0.473339 0.709941 0.094 Uiso 1 1 calc R U . . . H14C H 0.382142 0.424105 0.665356 0.094 Uiso 1 1 calc R U . . . C15 C 0.2834(4) 0.5503(3) 0.47207(12) 0.0556(7) Uani 1 1 d . . . . . H16 H 0.298120 0.630507 0.462107 0.067 Uiso 1 1 calc R U . . . C16 C 0.2261(4) 0.5465(2) 0.53738(12) 0.0497(6) Uani 1 1 d . . . . . H14 H 0.194928 0.468254 0.547207 0.060 Uiso 1 1 calc R U . . . C17 C 0.0625(4) 0.6205(3) 0.54546(14) 0.0598(7) Uani 1 1 d . . . . . H10 H 0.087715 0.696347 0.531371 0.072 Uiso 1 1 calc R U . . . H11 H -0.032080 0.590066 0.521538 0.072 Uiso 1 1 calc R U . . . H17 H 0.287(10) 0.850(7) 0.698(3) 0.14(3) Uiso 1 1 d . . . . . C18 C 0.0029(4) 0.6268(3) 0.60929(14) 0.0573(7) Uani 1 1 d . . . . . H12 H -0.035084 0.552353 0.622097 0.069 Uiso 1 1 calc R U . . . H13 H -0.096825 0.677617 0.612157 0.069 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 O1 0.139(3) 0.109(2) 0.0680(16) 0.0358(16) 0.0252(18) 0.027(2) Cl1 0.1253(10) 0.0756(7) 0.1452(11) -0.0113(6) 0.0004(9) 0.0393(7) O2 0.0779(16) 0.0607(14) 0.117(2) 0.0243(14) 0.0250(15) -0.0069(12) O3 0.0778(15) 0.0641(13) 0.0721(14) -0.0176(12) 0.0013(13) -0.0034(12) O4 0.0611(11) 0.0405(9) 0.0589(10) 0.0057(8) 0.0039(10) 0.0010(9) O7 0.0852(16) 0.0650(13) 0.0554(11) 0.0045(10) 0.0095(11) -0.0098(12) C1 0.0679(18) 0.0494(15) 0.0676(17) 0.0016(13) 0.0148(15) 0.0079(14) C2 0.0618(17) 0.0481(15) 0.0531(14) 0.0046(12) 0.0082(13) 0.0075(13) C3 0.0488(14) 0.0418(13) 0.0496(13) 0.0042(10) 0.0008(11) 0.0002(11) C4 0.0502(14) 0.0427(13) 0.0504(13) 0.0028(10) 0.0006(11) 0.0021(11) C5 0.0446(13) 0.0450(12) 0.0482(13) 0.0006(11) -0.0010(10) -0.0023(11) C20 0.078(2) 0.094(3) 0.077(2) -0.024(2) -0.020(2) 0.016(2) C6 0.0514(15) 0.0659(17) 0.0537(14) -0.0027(13) -0.0037(12) 0.0079(13) C19 0.118(4) 0.162(6) 0.101(3) -0.018(4) -0.037(3) 0.045(4) C7 0.0532(15) 0.0628(17) 0.0597(16) -0.0047(14) 0.0030(13) 0.0000(14) C9 0.086(2) 0.0466(15) 0.0706(18) -0.0017(14) 0.0032(17) -0.0004(16) C8 0.0622(17) 0.0456(13) 0.0495(13) -0.0001(11) 0.0050(13) -0.0029(12) C10 0.0742(18) 0.0594(17) 0.0606(16) 0.0139(13) 0.0180(14) 0.0159(14) C11 0.074(2) 0.0698(19) 0.0491(14) -0.0050(14) 0.0003(14) 0.0068(17) C12 0.074(2) 0.085(2) 0.0527(15) -0.0076(15) -0.0082(15) 0.0150(19) C13 0.0537(15) 0.0656(17) 0.0538(14) -0.0035(13) -0.0086(13) 0.0044(14) C14 0.0736(19) 0.0496(16) 0.0649(16) 0.0145(14) 0.0119(15) 0.0098(15) C15 0.0637(17) 0.0516(15) 0.0514(14) -0.0014(11) -0.0055(13) 0.0027(13) C16 0.0503(14) 0.0444(13) 0.0544(14) -0.0036(11) -0.0034(12) -0.0045(11) C17 0.0507(15) 0.0656(18) 0.0631(16) -0.0106(14) -0.0104(13) 0.0021(14) C18 0.0467(14) 0.0550(15) 0.0702(17) -0.0051(14) -0.0006(13) -0.0008(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 '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 C10 O2 H2 109.5 . . ? C11 O3 H17 102(6) . . ? C3 O4 H4 109.5 . . ? C2 C1 H24 109.5 . . ? C2 C1 H25 109.5 . . ? H24 C1 H25 109.5 . . ? C2 C1 H1 109.5 . . ? H24 C1 H1 109.5 . . ? H25 C1 H1 109.5 . . ? C10 C2 C11 109.1(3) . . ? C10 C2 C1 101.8(2) . . ? C11 C2 C1 109.2(3) . . ? C10 C2 C3 115.6(2) . . ? C11 C2 C3 109.5(2) . . ? C1 C2 C3 111.4(2) . . ? O4 C3 C18 106.9(2) . . ? O4 C3 C4 104.6(2) . . ? C18 C3 C4 110.9(2) . . ? O4 C3 C2 105.6(2) . . ? C18 C3 C2 115.0(2) . . ? C4 C3 C2 113.0(2) . . ? C13 C4 C14 109.3(2) . . ? C13 C4 C5 109.1(2) . . ? C14 C4 C5 110.2(2) . . ? C13 C4 C3 108.1(2) . . ? C14 C4 C3 112.1(2) . . ? C5 C4 C3 108.1(2) . . ? C6 C5 C16 108.9(2) . . ? C6 C5 C4 114.5(2) . . ? C16 C5 C4 113.5(2) . . ? C6 C5 H20 106.5 . . ? C16 C5 H20 106.5 . . ? C4 C5 H20 106.5 . . ? C19 C20 C15 129.3(6) . . ? C19 C20 H15 115.3 . . ? C15 C20 H15 115.3 . . ? C7 C6 C5 110.2(2) . . ? C7 C6 H18 109.6 . . ? C5 C6 H18 109.6 . . ? C7 C6 H19 109.6 . . ? C5 C6 H19 109.6 . . ? H18 C6 H19 108.1 . . ? C20 C19 H19A 120.0 . . ? C20 C19 H19B 120.0 . . ? H19A C19 H19B 120.0 . . ? C8 C7 C6 113.6(3) . . ? C8 C7 H8 108.8 . . ? C6 C7 H8 108.8 . . ? C8 C7 H9 108.8 . . ? C6 C7 H9 108.8 . . ? H8 C7 H9 107.7 . . ? C8 C9 Cl1 113.4(3) . . ? C8 C9 H9A 108.9 . . ? Cl1 C9 H9A 108.9 . . ? C8 C9 H9B 108.9 . . ? Cl1 C9 H9B 108.9 . . ? H9A C9 H9B 107.7 . . ? O7 C8 C7 106.7(3) . . ? O7 C8 C9 107.7(2) . . ? C7 C8 C9 113.3(3) . . ? O7 C8 C15 108.7(2) . . ? C7 C8 C15 110.5(2) . . ? C9 C8 C15 109.8(3) . . ? O1 C10 O2 123.9(4) . . ? O1 C10 C2 120.0(4) . . ? O2 C10 C2 116.0(3) . . ? O3 C11 C12 109.2(3) . . ? O3 C11 C2 111.2(3) . . ? C12 C11 C2 112.7(3) . . ? O3 C11 H3 107.9 . . ? C12 C11 H3 107.9 . . ? C2 C11 H3 107.9 . . ? C11 C12 C13 112.9(3) . . ? C11 C12 H23 109.0 . . ? C13 C12 H23 109.0 . . ? C11 C12 H22 109.0 . . ? C13 C12 H22 109.0 . . ? H23 C12 H22 107.8 . . ? C12 C13 C4 114.4(3) . . ? C12 C13 H13A 108.7 . . ? C4 C13 H13A 108.7 . . ? C12 C13 H13B 108.7 . . ? C4 C13 H13B 108.7 . . ? H13A C13 H13B 107.6 . . ? C4 C14 H14A 109.5 . . ? C4 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C4 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C20 C15 C16 110.1(3) . . ? C20 C15 C8 112.2(2) . . ? C16 C15 C8 114.9(2) . . ? C20 C15 H16 106.3 . . ? C16 C15 H16 106.3 . . ? C8 C15 H16 106.3 . . ? C17 C16 C5 110.5(2) . . ? C17 C16 C15 109.1(2) . . ? C5 C16 C15 112.3(2) . . ? C17 C16 H14 108.3 . . ? C5 C16 H14 108.3 . . ? C15 C16 H14 108.3 . . ? C18 C17 C16 112.7(3) . . ? C18 C17 H10 109.1 . . ? C16 C17 H10 109.1 . . ? C18 C17 H11 109.1 . . ? C16 C17 H11 109.1 . . ? H10 C17 H11 107.8 . . ? C17 C18 C3 112.0(2) . . ? C17 C18 H12 109.2 . . ? C3 C18 H12 109.2 . . ? C17 C18 H13 109.2 . . ? C3 C18 H13 109.2 . . ? H12 C18 H13 107.9 . . ? 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 O1 C10 1.225(5) . ? Cl1 C9 1.781(4) . ? O2 C10 1.300(5) . ? O2 H2 0.8200 . ? O3 C11 1.445(5) . ? O3 H17 0.77(7) . ? O4 C3 1.452(3) . ? O4 H4 0.8200 . ? O7 C8 1.431(4) . ? C1 C2 1.553(4) . ? C1 H24 0.9600 . ? C1 H25 0.9600 . ? C1 H1 0.9600 . ? C2 C10 1.541(4) . ? C2 C11 1.547(5) . ? C2 C3 1.580(4) . ? C3 C18 1.525(4) . ? C3 C4 1.576(4) . ? C4 C13 1.536(4) . ? C4 C14 1.542(4) . ? C4 C5 1.562(4) . ? C5 C6 1.534(4) . ? C5 C16 1.539(4) . ? C5 H20 0.9800 . ? C20 C19 1.241(7) . ? C20 C15 1.514(5) . ? C20 H15 0.9300 . ? C6 C7 1.531(4) . ? C6 H18 0.9700 . ? C6 H19 0.9700 . ? C19 H19A 0.9300 . ? C19 H19B 0.9300 . ? C7 C8 1.511(4) . ? C7 H8 0.9700 . ? C7 H9 0.9700 . ? C9 C8 1.525(4) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C8 C15 1.549(4) . ? C11 C12 1.527(5) . ? C11 H3 0.9800 . ? C12 C13 1.529(4) . ? C12 H23 0.9700 . ? C12 H22 0.9700 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C16 1.540(4) . ? C15 H16 0.9800 . ? C16 C17 1.533(4) . ? C16 H14 0.9800 . ? C17 C18 1.515(5) . ? C17 H10 0.9700 . ? C17 H11 0.9700 . ? C18 H12 0.9700 . ? C18 H13 0.9700 . ? 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 C10 C2 C3 O4 178.4(2) . . . . ? C11 C2 C3 O4 -58.0(3) . . . . ? C1 C2 C3 O4 62.8(3) . . . . ? C10 C2 C3 C18 60.8(3) . . . . ? C11 C2 C3 C18 -175.6(2) . . . . ? C1 C2 C3 C18 -54.7(3) . . . . ? C10 C2 C3 C4 -67.9(3) . . . . ? C11 C2 C3 C4 55.7(3) . . . . ? C1 C2 C3 C4 176.6(2) . . . . ? O4 C3 C4 C13 59.1(3) . . . . ? C18 C3 C4 C13 173.9(2) . . . . ? C2 C3 C4 C13 -55.3(3) . . . . ? O4 C3 C4 C14 179.6(2) . . . . ? C18 C3 C4 C14 -65.6(3) . . . . ? C2 C3 C4 C14 65.2(3) . . . . ? O4 C3 C4 C5 -58.8(3) . . . . ? C18 C3 C4 C5 56.0(3) . . . . ? C2 C3 C4 C5 -173.2(2) . . . . ? C13 C4 C5 C6 61.6(3) . . . . ? C14 C4 C5 C6 -58.4(3) . . . . ? C3 C4 C5 C6 178.9(2) . . . . ? C13 C4 C5 C16 -172.6(2) . . . . ? C14 C4 C5 C16 67.5(3) . . . . ? C3 C4 C5 C16 -55.3(3) . . . . ? C16 C5 C6 C7 59.9(3) . . . . ? C4 C5 C6 C7 -171.9(2) . . . . ? C5 C6 C7 C8 -60.0(3) . . . . ? C6 C7 C8 O7 169.1(3) . . . . ? C6 C7 C8 C9 -72.6(4) . . . . ? C6 C7 C8 C15 51.1(3) . . . . ? Cl1 C9 C8 O7 60.1(3) . . . . ? Cl1 C9 C8 C7 -57.6(3) . . . . ? Cl1 C9 C8 C15 178.3(2) . . . . ? C11 C2 C10 O1 10.0(4) . . . . ? C1 C2 C10 O1 -105.3(4) . . . . ? C3 C2 C10 O1 133.8(3) . . . . ? C11 C2 C10 O2 -174.3(3) . . . . ? C1 C2 C10 O2 70.4(3) . . . . ? C3 C2 C10 O2 -50.5(4) . . . . ? C10 C2 C11 O3 -162.5(2) . . . . ? C1 C2 C11 O3 -52.1(3) . . . . ? C3 C2 C11 O3 70.1(3) . . . . ? C10 C2 C11 C12 74.5(3) . . . . ? C1 C2 C11 C12 -175.1(3) . . . . ? C3 C2 C11 C12 -52.9(4) . . . . ? O3 C11 C12 C13 -71.7(4) . . . . ? C2 C11 C12 C13 52.4(4) . . . . ? C11 C12 C13 C4 -53.6(4) . . . . ? C14 C4 C13 C12 -68.6(3) . . . . ? C5 C4 C13 C12 170.9(3) . . . . ? C3 C4 C13 C12 53.6(3) . . . . ? C19 C20 C15 C16 133.6(5) . . . . ? C19 C20 C15 C8 -97.0(6) . . . . ? O7 C8 C15 C20 70.6(4) . . . . ? C7 C8 C15 C20 -172.7(3) . . . . ? C9 C8 C15 C20 -47.1(4) . . . . ? O7 C8 C15 C16 -162.6(2) . . . . ? C7 C8 C15 C16 -45.8(3) . . . . ? C9 C8 C15 C16 79.8(3) . . . . ? C6 C5 C16 C17 -177.2(2) . . . . ? C4 C5 C16 C17 54.0(3) . . . . ? C6 C5 C16 C15 -55.1(3) . . . . ? C4 C5 C16 C15 176.1(2) . . . . ? C20 C15 C16 C17 -59.9(3) . . . . ? C8 C15 C16 C17 172.1(2) . . . . ? C20 C15 C16 C5 177.2(3) . . . . ? C8 C15 C16 C5 49.2(3) . . . . ? C5 C16 C17 C18 -52.9(3) . . . . ? C15 C16 C17 C18 -176.8(3) . . . . ? C16 C17 C18 C3 55.9(3) . . . . ? O4 C3 C18 C17 55.8(3) . . . . ? C4 C3 C18 C17 -57.6(3) . . . . ? C2 C3 C18 C17 172.6(2) . . . . ?