#------------------------------------------------------------------------------ #$Date: 2020-02-21 01:53:50 +0200 (Fri, 21 Feb 2020) $ #$Revision: 248346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557352.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_1557352 loop_ _publ_author_name 'Huang, Yanjie' 'Li, Xian' 'Peng, Xing-Rong' 'Adegoke, Adelakum Tiwalade' 'Chen, Jian-Chao' 'Su, Hai-Guo' 'Hu, Gui-Lin' 'Wei, Gang' 'Qiu, Ming-Hua' _publ_section_title ; NMR-based Structural Classification, Identification, and Quantification of Triterpenoids from Edible Mushroom Ganoderma resinaceum. ; _journal_name_full 'Journal of agricultural and food chemistry' _journal_paper_doi 10.1021/acs.jafc.9b07791 _journal_year 2020 _chemical_absolute_configuration ad _chemical_formula_moiety 'C30 H44 O8' _chemical_formula_sum 'C30 H44 O8' _chemical_formula_weight 532.65 _space_group_crystal_system monoclinic _space_group_IT_number 5 _space_group_name_Hall 'C 2y' _space_group_name_H-M_alt 'C 1 2 1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 104.561(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 37.059(2) _cell_length_b 6.5105(4) _cell_length_c 12.0031(7) _cell_measurement_reflns_used 9932 _cell_measurement_temperature 100.(2) _cell_measurement_theta_max 72.3385 _cell_measurement_theta_min 2.4637 _cell_volume 2803.0(3) _computing_cell_refinement 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_data_collection 'Bruker Instrument Service vV6.2.9' _computing_data_reduction 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.(2) _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 QUEST PHOTON II' _diffrn_radiation_monochromator 'Helixos MX multilayer Optic' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0747 _diffrn_reflns_av_unetI/netI 0.0365 _diffrn_reflns_limit_h_max 45 _diffrn_reflns_limit_h_min -45 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 44345 _diffrn_reflns_theta_full 72.53 _diffrn_reflns_theta_max 72.53 _diffrn_reflns_theta_min 2.46 _diffrn_source 'Ius Diamond' _diffrn_source_type Microfocus _exptl_absorpt_coefficient_mu 0.736 _exptl_absorpt_correction_T_max 0.98 _exptl_absorpt_correction_T_min 0.77 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_density_diffrn 1.262 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1152 _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.595 _refine_diff_density_min -0.526 _refine_ls_abs_structure_details ; Flack x determined using 1562 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.11(14) _refine_ls_extinction_coef 0.0038(12) _refine_ls_extinction_method 'SHELXL-2017/1 (Sheldrick 2017)' _refine_ls_goodness_of_fit_ref 1.268 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 355 _refine_ls_number_reflns 5380 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.268 _refine_ls_R_factor_all 0.1112 _refine_ls_R_factor_gt 0.1024 _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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2843 _refine_ls_wR_factor_ref 0.3028 _reflns_number_gt 4445 _reflns_number_total 5380 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jf9b07791_si_001.cif _cod_data_source_block kgr353 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 1557352 _shelx_res_file ; TITL kgr353_0m_a.res in C2 kgr353_0m.res created by SHELXL-2017/1 at 22:08:44 on 22-Aug-2019 CELL 1.54178 37.0588 6.5105 12.0031 90.000 104.561 90.000 ZERR 4.00 0.0024 0.0004 0.0007 0.000 0.003 0.000 LATT -7 SYMM -x, y, -z SFAC C H O UNIT 120 176 32 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.170 SIZE 0.020 0.140 0.600 ACTA L.S. 4 FMAP 2 PLAN -5 0 0.00 HTAB EQIV $1 -x+1/2, y+1/2, -z+1 HTAB O1 O2_$1 HTAB O1 O5 EQIV $2 x-1/2, y-1/2, z HTAB O8 O7_$2 EQIV $3 -x+1/2, y-1/2, -z+1 HTAB C26 O5_$3 EQIV $4 -x+1/2, y+1/2, -z+2 HTAB C31 O4_$4 BOND $H CONF WGHT 0.200000 EXTI 0.003847 FVAR 0.43700 O1 3 0.162392 0.500543 0.497593 11.00000 0.10085 0.06849 = 0.03678 0.00038 0.00084 -0.00749 AFIX 147 H1 2 0.163684 0.593420 0.450173 11.00000 -1.50000 AFIX 0 O2 3 0.373688 0.326946 0.643429 11.00000 0.10676 0.23366 = 0.20975 -0.16928 0.06725 -0.04928 O3 3 0.507556 0.535346 0.865118 11.00000 0.08233 0.11480 = 0.14811 0.00171 0.02838 0.00251 O4 3 0.197322 0.239432 0.956041 11.00000 0.08409 0.07007 = 0.04304 0.01741 0.01715 0.00090 O5 3 0.210271 0.848725 0.545744 11.00000 0.09450 0.05634 = 0.03725 0.00935 0.01437 -0.00312 C2 1 0.062380 0.593428 0.833991 11.00000 0.07087 0.08315 = 0.13942 0.00762 0.03719 -0.00131 AFIX 13 H47 2 0.073870 0.732423 0.851749 11.00000 -1.20000 AFIX 0 C3 1 0.084948 0.443578 0.921239 11.00000 0.09086 0.08423 = 0.08822 0.00517 0.03204 -0.00344 AFIX 23 H46 2 0.074138 0.304275 0.905774 11.00000 -1.20000 H5 2 0.083625 0.484352 0.999571 11.00000 -1.20000 AFIX 0 C4 1 0.125711 0.439217 0.915598 11.00000 0.08854 0.07560 = 0.06206 0.00518 0.03176 -0.00143 AFIX 23 H6 2 0.139475 0.337403 0.971684 11.00000 -1.20000 H45 2 0.137035 0.575676 0.937776 11.00000 -1.20000 AFIX 0 O6 3 0.434786 0.523584 0.630242 11.00000 0.11001 0.20450 = 0.11923 -0.03394 0.04532 -0.00043 AFIX 147 H6A 2 0.457651 0.511932 0.661726 11.00000 -1.50000 AFIX 0 C5 1 0.129856 0.383166 0.793263 11.00000 0.06882 0.06265 = 0.05058 0.00913 0.01298 -0.00324 C6 1 0.169791 0.431428 0.787905 11.00000 0.07063 0.05608 = 0.03663 0.00466 0.01015 -0.00222 C7 1 0.177377 0.543583 0.700669 11.00000 0.07274 0.05451 = 0.03917 0.00359 0.00934 -0.00451 O7 3 0.475186 0.826691 0.856236 11.00000 0.10577 0.09739 = 0.18055 -0.01769 0.04764 -0.00898 AFIX 147 H49 2 0.466263 0.872071 0.789472 11.00000 -1.50000 AFIX 0 C8 1 0.215990 0.632863 0.717694 11.00000 0.07447 0.04717 = 0.03103 0.00208 0.01189 -0.00016 O8 3 0.024807 0.602810 0.850727 11.00000 0.08150 0.09123 = 0.17795 0.00006 0.04925 -0.00339 AFIX 147 H48 2 0.014069 0.489638 0.832405 11.00000 -1.50000 AFIX 0 C9 1 0.246198 0.468060 0.758232 11.00000 0.07469 0.04887 = 0.03222 -0.00236 0.00936 -0.00338 C10 1 0.282903 0.581838 0.755616 11.00000 0.07414 0.05449 = 0.03957 -0.00669 0.01722 -0.00120 AFIX 13 H20 2 0.289306 0.678148 0.822601 11.00000 -1.20000 AFIX 0 C11 1 0.317268 0.453542 0.755676 11.00000 0.07902 0.07835 = 0.05619 -0.00789 0.02051 0.00785 AFIX 13 H21 2 0.310661 0.361520 0.686832 11.00000 -1.20000 AFIX 0 C12 1 0.349507 0.591687 0.741923 11.00000 0.07988 0.09622 = 0.08125 -0.01120 0.02625 -0.00412 AFIX 23 H31 2 0.338971 0.707122 0.690257 11.00000 -1.20000 H22 2 0.361762 0.650725 0.818040 11.00000 -1.20000 AFIX 0 C13 1 0.378290 0.488280 0.695470 11.00000 0.08919 0.14532 = 0.09041 -0.05259 0.02701 -0.01671 C14 1 0.415973 0.584149 0.712381 11.00000 0.08878 0.10416 = 0.09914 -0.01382 0.02625 0.00023 AFIX 13 H30 2 0.413013 0.736865 0.708971 11.00000 -1.20000 AFIX 0 C15 1 0.439720 0.523810 0.834022 11.00000 0.09129 0.10540 = 0.10863 -0.00927 0.03351 -0.01091 AFIX 13 H29 2 0.427358 0.582474 0.891980 11.00000 -1.20000 AFIX 0 C16 1 0.478323 0.625879 0.852379 11.00000 0.08285 0.09549 = 0.11241 -0.00533 0.01966 -0.00180 C18 1 0.104073 0.529350 0.705471 11.00000 0.06861 0.08262 = 0.06783 0.01336 0.00950 -0.00012 AFIX 13 H41 2 0.114081 0.669935 0.728463 11.00000 -1.20000 AFIX 0 C19 1 0.062281 0.541191 0.707983 11.00000 0.06573 0.08684 = 0.10238 0.01824 0.01005 -0.00343 C20 1 0.044684 0.718440 0.630033 11.00000 0.06564 0.10671 = 0.14504 0.03803 0.01228 0.00672 AFIX 137 H7 2 0.041049 0.677800 0.549352 11.00000 -1.50000 H8 2 0.061156 0.838387 0.646070 11.00000 -1.50000 H9 2 0.020540 0.753039 0.644585 11.00000 -1.50000 AFIX 0 C21 1 0.039482 0.349542 0.662257 11.00000 0.06637 0.10344 = 0.12899 0.01971 0.00394 -0.01190 AFIX 137 H11 2 0.012845 0.382051 0.645954 11.00000 -1.50000 H12 2 0.045406 0.240188 0.720095 11.00000 -1.50000 H10 2 0.045586 0.303576 0.591419 11.00000 -1.50000 AFIX 0 C22 1 0.111705 0.494059 0.587344 11.00000 0.07967 0.08400 = 0.05932 0.01670 -0.00721 -0.01536 AFIX 23 H13 2 0.111878 0.345129 0.570831 11.00000 -1.20000 H14 2 0.092024 0.559805 0.526546 11.00000 -1.20000 AFIX 0 C23 1 0.148750 0.585951 0.589642 11.00000 0.08102 0.06102 = 0.04198 0.00904 0.00019 -0.00766 AFIX 13 H40 2 0.145861 0.737851 0.578565 11.00000 -1.20000 AFIX 0 C24 1 0.218015 0.814770 0.803561 11.00000 0.07509 0.04995 = 0.04121 -0.00308 0.01674 -0.00193 AFIX 137 H15 2 0.199979 0.920703 0.768118 11.00000 -1.50000 H17 2 0.243193 0.873205 0.822550 11.00000 -1.50000 H16 2 0.212144 0.764722 0.873980 11.00000 -1.50000 AFIX 0 C25 1 0.228791 0.739437 0.621120 11.00000 0.08860 0.04970 = 0.03417 -0.00483 0.01876 -0.00892 C26 1 0.270021 0.710859 0.643989 11.00000 0.09014 0.05512 = 0.04061 -0.00045 0.02423 -0.00448 AFIX 23 H19 2 0.282716 0.845880 0.653744 11.00000 -1.20000 H18 2 0.276246 0.638672 0.578653 11.00000 -1.20000 AFIX 0 C28 1 0.443364 0.304700 0.853205 11.00000 0.10346 0.19245 = 0.25184 0.13134 0.00840 -0.02716 AFIX 137 H28A 2 0.420009 0.249687 0.865155 11.00000 -1.50000 H28B 2 0.463703 0.277422 0.921463 11.00000 -1.50000 H28C 2 0.448850 0.238482 0.785998 11.00000 -1.50000 AFIX 0 C29 1 0.329075 0.316824 0.861204 11.00000 0.07603 0.09629 = 0.07196 -0.00120 0.01501 0.01631 AFIX 137 H34 2 0.336273 0.402436 0.930408 11.00000 -1.50000 H33 2 0.350324 0.232105 0.854843 11.00000 -1.50000 H32 2 0.308242 0.227768 0.866413 11.00000 -1.50000 AFIX 0 C30 1 0.240146 0.289372 0.670626 11.00000 0.09092 0.05100 = 0.03210 -0.00250 0.01310 -0.00312 AFIX 137 H37 2 0.258444 0.180870 0.699414 11.00000 -1.50000 H36 2 0.243237 0.339916 0.596676 11.00000 -1.50000 H35 2 0.214922 0.234079 0.660262 11.00000 -1.50000 AFIX 0 C31 1 0.242344 0.390680 0.874498 11.00000 0.07501 0.05348 = 0.03150 0.00127 0.00938 -0.00129 AFIX 23 H39 2 0.256850 0.262129 0.893625 11.00000 -1.20000 H38 2 0.253362 0.493560 0.934089 11.00000 -1.20000 AFIX 0 C32 1 0.202366 0.349869 0.878985 11.00000 0.07488 0.05464 = 0.03489 0.00351 0.01033 0.00255 C33 1 0.123063 0.149361 0.773161 11.00000 0.07784 0.06362 = 0.06430 0.00597 0.01345 -0.00931 AFIX 137 H43 2 0.124912 0.113636 0.695476 11.00000 -1.50000 H44 2 0.098145 0.114245 0.781367 11.00000 -1.50000 H42 2 0.141841 0.072549 0.829943 11.00000 -1.50000 REM ##### AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM kgr353_0m_a.res in C2 REM R1 = 0.1024 for 4445 Fo > 4sig(Fo) and 0.1112 for all 5380 data REM 355 parameters refined using 1 restraints END WGHT 0.2000 0.0000 REM Instructions for potential hydrogen bonds HTAB O1 O2_$1 HTAB O8 O7_$2 HTAB C23 O2_$1 HTAB C26 O5_$3 HTAB C31 O4_$4 REM Highest difference peak 0.595, deepest hole -0.526, 1-sigma level 0.119 Q1 1 0.0000 0.2834 0.0000 10.50000 0.05 0.59 Q2 1 0.1436 0.0977 0.4858 11.00000 0.05 0.53 Q3 1 0.3868 0.4140 0.7599 11.00000 0.05 0.49 Q4 1 0.1397 0.5403 0.7249 11.00000 0.05 0.37 Q5 1 0.3532 0.4990 0.7812 11.00000 0.05 0.33 ; _shelx_res_checksum 5176 _shelx_hkl_file ; -2 0 0 934.81 55.69 -2 0 0 916.81 56.19 2 0 0 981.50 55.59 2 0 0 913.91 55.99 2 0 0 1037.30 55.59 2 0 0 989.10 55.79 2 0 0 1054.49 55.89 -2 0 0 911.81 55.69 -2 0 0 928.51 56.09 -2 0 0 1005.40 55.69 4 0 0 71.09 6.60 4 0 0 82.49 5.60 4 0 0 76.09 5.20 4 0 0 64.09 5.30 4 0 0 77.29 5.40 -4 0 0 67.79 5.10 -4 0 0 80.99 5.40 -4 0 0 80.49 5.40 -4 0 0 75.39 5.20 -4 0 0 83.59 5.80 6 0 0 315.97 19.30 -6 0 0 293.97 18.70 -6 0 0 321.97 19.50 -6 0 0 297.37 18.90 -6 0 0 306.27 18.80 -6 0 0 290.87 18.60 6 0 0 290.07 18.30 6 0 0 311.27 19.00 6 0 0 285.37 21.00 6 0 0 303.17 18.60 -8 0 0 8.40 3.30 8 0 0 8.60 2.30 -8 0 0 11.80 2.30 8 0 0 11.90 3.80 8 0 0 9.50 1.90 -8 0 0 12.80 2.00 -8 0 0 13.50 2.20 8 0 0 10.90 2.10 8 0 0 10.90 1.70 -10 0 0 521.55 32.40 -10 0 0 494.55 31.10 -10 0 0 498.35 31.20 10 0 0 477.35 30.10 10 0 0 484.25 32.20 10 0 0 481.75 30.80 -10 0 0 494.35 30.50 10 0 0 481.25 34.70 10 0 0 517.95 31.90 10 0 0 500.65 30.70 -12 0 0 519.55 35.10 -12 0 0 544.85 33.80 12 0 0 519.65 32.40 12 0 0 533.75 34.90 12 0 0 524.75 33.30 12 0 0 561.24 32.10 12 0 0 517.75 33.00 12 0 0 527.25 34.40 12 0 0 502.15 37.50 -12 0 0 531.35 33.90 -12 0 0 507.95 32.50 -14 0 0 55.19 6.50 -14 0 0 51.19 5.30 14 0 0 48.50 6.60 14 0 0 54.79 6.00 14 0 0 43.30 4.90 -14 0 0 41.20 6.60 14 0 0 49.50 9.20 14 0 0 54.79 4.90 -14 0 0 59.99 5.40 14 0 0 50.99 6.80 14 0 0 49.99 5.90 -14 0 0 49.90 6.30 -16 0 0 59.69 6.10 16 0 0 50.09 5.60 -16 0 0 58.99 7.30 -16 0 0 66.49 5.90 16 0 0 61.99 6.70 -16 0 0 52.59 7.10 16 0 0 66.59 14.00 16 0 0 49.90 7.10 16 0 0 56.69 6.70 16 0 0 62.59 5.80 16 0 0 47.90 7.40 18 0 0 104.99 12.40 18 0 0 117.49 11.20 18 0 0 120.59 12.30 18 0 0 111.29 15.90 -18 0 0 121.19 12.10 18 0 0 114.29 10.60 18 0 0 107.89 9.90 -18 0 0 121.59 9.80 -18 0 0 116.19 11.90 -18 0 0 115.79 10.20 18 0 0 122.49 9.50 18 0 0 117.19 8.20 20 0 0 192.18 16.30 -20 0 0 211.18 15.40 -20 0 0 215.88 18.60 20 0 0 180.58 16.40 20 0 0 228.18 13.80 20 0 0 197.68 17.10 20 0 0 176.68 19.00 -20 0 0 210.98 18.70 20 0 0 201.08 16.00 -20 0 0 210.88 13.60 20 0 0 203.48 18.60 20 0 0 246.08 25.70 -20 0 0 207.38 16.10 22 0 0 168.98 16.20 -22 0 0 174.18 17.50 22 0 0 176.08 14.80 22 0 0 189.08 26.20 22 0 0 187.98 12.10 22 0 0 162.58 18.70 -22 0 0 182.58 18.90 22 0 0 177.28 13.80 22 0 0 173.28 15.20 -22 0 0 166.88 14.80 -22 0 0 164.98 11.80 -22 0 0 160.68 13.50 -24 0 0 34.40 4.00 -24 0 0 39.50 7.50 24 0 0 43.60 6.70 24 0 0 41.20 5.00 24 0 0 32.10 5.20 24 0 0 42.00 5.80 24 0 0 35.30 7.10 -24 0 0 48.80 9.50 24 0 0 35.40 8.00 -24 0 0 44.90 4.10 -24 0 0 29.60 6.80 24 0 0 43.00 8.30 24 0 0 44.90 4.40 -24 0 0 38.40 9.30 -24 0 0 48.40 6.80 24 0 0 51.09 17.20 24 0 0 42.10 5.60 -26 0 0 86.69 7.60 26 0 0 100.69 7.80 26 0 0 111.49 11.80 -26 0 0 121.09 16.40 26 0 0 102.09 8.00 -26 0 0 91.89 7.40 26 0 0 90.59 9.40 26 0 0 91.69 24.50 26 0 0 89.19 9.00 26 0 0 97.59 11.70 26 0 0 96.39 8.40 26 0 0 112.69 13.80 -26 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18.50 11 -3 0 171.18 15.60 11 -3 0 182.58 18.10 -11 -3 0 125.89 11.50 11 -3 0 161.28 15.10 -11 3 0 150.98 14.50 11 3 0 138.09 10.00 11 3 0 141.69 14.00 11 3 0 149.88 18.60 -11 3 0 153.98 11.40 -11 3 0 143.59 10.80 11 3 0 160.88 14.80 11 3 0 129.39 10.10 11 3 0 157.08 11.80 13 -3 0 107.09 14.00 13 -3 0 79.49 16.80 13 -3 0 115.09 13.30 -13 -3 0 90.39 14.10 13 -3 0 104.19 11.50 -13 3 0 96.69 8.20 -13 3 0 95.79 8.50 -13 3 0 108.49 11.80 13 3 0 99.29 8.80 13 3 0 94.39 15.90 -13 3 0 88.99 6.90 13 3 0 106.09 11.70 13 3 0 88.39 11.90 -15 -3 0 38.80 11.00 15 -3 0 39.70 7.60 15 -3 0 44.90 10.80 15 -3 0 52.89 8.90 15 -3 0 65.39 17.50 15 -3 0 34.30 9.70 -15 -3 0 37.40 7.50 -15 3 0 42.40 5.20 15 3 0 27.90 9.80 -15 3 0 41.80 5.70 15 3 0 38.00 4.50 15 3 0 44.90 5.80 -15 3 0 54.59 8.30 -15 3 0 41.50 3.80 15 3 0 27.30 7.50 17 -3 0 55.79 11.30 -17 -3 0 37.90 6.30 -17 -3 0 41.70 5.20 -17 -3 0 24.50 8.10 -17 -3 0 41.90 11.90 17 -3 0 31.70 4.40 17 -3 0 42.70 10.90 17 -3 0 49.40 6.30 17 -3 0 44.00 6.70 -17 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0 6.40 3.20 -27 -3 0 5.80 4.50 27 -3 0 4.80 2.20 -27 -3 0 10.80 2.90 27 -3 0 0.00 2.60 -27 -3 0 6.80 2.30 27 -3 0 21.40 12.50 -27 3 0 5.10 1.80 27 3 0 4.80 7.40 27 3 0 6.20 2.10 27 3 0 5.80 4.20 -27 3 0 5.30 2.30 -27 3 0 3.40 2.80 27 3 0 0.20 6.50 27 3 0 6.60 2.90 -27 3 0 0.00 5.20 27 3 0 5.80 1.90 27 3 0 1.50 2.20 -27 3 0 3.80 1.80 29 -3 0 8.90 2.60 -29 -3 0 7.80 2.70 29 -3 0 11.70 14.20 -29 -3 0 8.30 3.50 -29 -3 0 10.80 2.20 29 -3 0 6.70 3.30 -29 -3 0 5.70 3.10 29 -3 0 0.90 2.60 29 -3 0 6.30 12.10 -29 -3 0 34.80 17.20 29 -3 0 1.90 2.30 -29 -3 0 3.30 4.10 -29 3 0 0.90 6.90 -29 3 0 3.70 1.90 -29 3 0 3.70 1.90 29 3 0 6.80 2.40 29 3 0 15.90 9.30 -29 3 0 0.90 3.00 29 3 0 -0.60 9.00 29 3 0 10.00 5.00 29 3 0 7.00 2.50 29 3 0 5.20 2.30 -29 3 0 5.00 2.30 -31 -3 0 4.10 3.80 -31 -3 0 3.50 2.30 31 -3 0 2.10 2.00 -31 -3 0 0.90 2.20 31 -3 0 4.20 2.90 31 -3 0 1.00 1.60 -31 -3 0 -0.50 2.10 -31 -3 0 2.50 1.80 31 -3 0 2.00 1.50 31 -3 0 10.00 29.80 -31 3 0 -0.30 2.30 -31 3 0 1.10 1.60 31 3 0 0.70 1.40 31 3 0 -1.30 1.70 -31 3 0 -0.10 1.20 -31 3 0 -0.40 1.10 31 3 0 1.70 1.50 31 3 0 3.30 5.30 31 3 0 0.20 1.60 33 -3 0 1.80 1.90 33 -3 0 4.10 1.90 -33 -3 0 1.10 2.20 33 -3 0 2.20 2.00 -33 -3 0 6.10 2.20 33 -3 0 2.50 2.00 -33 -3 0 3.70 2.40 -33 -3 0 5.10 1.80 33 3 0 1.20 1.50 33 3 0 0.80 1.40 -33 3 0 -0.40 2.40 -33 3 0 1.60 1.70 33 3 0 -0.90 7.20 -33 3 0 0.40 1.60 -33 3 0 2.40 1.30 33 3 0 0.80 1.80 33 3 0 -0.10 2.20 35 -3 0 3.30 1.90 -35 -3 0 1.30 2.30 35 -3 0 1.10 1.40 -35 -3 0 3.20 1.60 35 -3 0 3.20 1.70 -35 -3 0 2.40 2.60 35 -3 0 1.10 1.90 35 3 0 0.90 1.30 35 3 0 2.40 2.20 -35 3 0 1.80 1.20 35 3 0 1.00 1.50 -35 3 0 1.70 1.70 -35 3 0 1.90 3.80 35 3 0 1.40 1.30 -35 3 0 2.00 1.30 -37 -3 0 2.60 1.90 -37 -3 0 2.20 1.70 37 -3 0 0.60 1.40 -37 -3 0 0.40 1.20 -37 3 0 2.30 1.40 -37 3 0 0.70 0.90 -37 3 0 1.60 1.80 37 3 0 -0.20 1.30 37 3 0 0.30 1.00 37 3 0 0.80 1.00 -39 -3 0 0.60 1.30 39 -3 0 0.70 1.10 -39 -3 0 0.30 1.20 39 -3 0 0.40 1.10 -39 -3 0 2.50 1.70 39 3 0 0.40 0.70 39 3 0 -0.40 1.10 39 3 0 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10.80 8 4 0 88.69 12.30 -8 4 0 76.09 7.70 8 4 0 69.89 14.90 10 -4 0 0.50 1.00 10 -4 0 2.20 2.50 -10 -4 0 3.20 2.60 -10 -4 0 5.90 4.70 10 -4 0 1.30 3.20 -10 -4 0 3.60 2.20 -10 -4 0 3.80 3.00 -10 -4 0 4.10 2.10 -10 -4 0 10.40 7.80 10 -4 0 1.60 1.80 -10 -4 0 4.70 2.40 10 -4 0 -0.50 1.30 10 -4 0 2.80 2.70 -10 -4 0 0.40 2.10 10 -4 0 0.50 1.70 10 -4 0 1.70 2.30 -10 -4 0 9.40 4.00 10 -4 0 -2.00 1.90 10 -4 0 0.70 1.70 -10 -4 0 2.60 2.80 -10 -4 0 2.20 1.60 -10 -4 0 3.10 2.10 -10 -4 0 1.10 1.70 10 -4 0 0.30 3.70 10 4 0 2.40 5.30 -10 4 0 5.80 3.00 -10 4 0 2.50 3.00 10 4 0 1.50 1.50 10 4 0 1.60 2.40 -10 4 0 1.60 1.30 10 4 0 -3.00 9.10 10 4 0 2.50 4.10 12 -4 0 161.88 17.70 -12 -4 0 184.88 15.70 -12 -4 0 184.48 13.90 12 -4 0 175.48 20.80 -12 -4 0 209.18 13.20 -12 -4 0 193.78 15.50 -12 -4 0 192.88 14.40 -12 -4 0 182.88 14.20 -12 -4 0 186.08 16.10 12 -4 0 152.58 13.20 12 -4 0 147.99 15.10 12 -4 0 148.69 13.70 -12 -4 0 196.38 13.80 -12 -4 0 195.98 14.00 12 -4 0 174.18 15.40 -12 -4 0 176.58 13.40 12 -4 0 191.98 14.50 -12 -4 0 222.08 25.20 -12 -4 0 198.18 16.00 12 -4 0 176.68 15.40 12 4 0 166.48 12.50 -12 4 0 151.28 13.30 12 4 0 213.38 15.10 12 4 0 207.78 19.40 12 4 0 168.48 19.90 -12 4 0 186.58 15.00 12 4 0 164.88 25.10 -12 4 0 180.78 18.60 -14 -4 0 215.78 14.90 -14 -4 0 222.08 17.60 -14 -4 0 184.68 15.50 14 -4 0 222.18 18.30 14 -4 0 220.38 16.30 -14 -4 0 206.88 15.40 -14 -4 0 185.48 16.90 14 -4 0 221.58 17.90 14 -4 0 234.68 16.80 -14 -4 0 194.48 15.80 14 -4 0 220.68 20.40 14 -4 0 237.68 19.70 -14 -4 0 242.58 27.20 -14 -4 0 206.08 17.90 -14 -4 0 217.78 23.30 14 -4 0 254.07 19.00 14 -4 0 245.98 18.30 -14 -4 0 211.48 17.70 14 -4 0 211.48 15.40 14 -4 0 233.48 25.50 -14 -4 0 191.18 15.00 -14 4 0 263.37 22.40 -14 4 0 201.88 16.10 14 4 0 225.48 21.50 14 4 0 173.68 13.90 14 4 0 232.28 17.10 -14 4 0 198.48 14.00 14 4 0 227.78 23.20 16 -4 0 127.89 11.60 -16 -4 0 78.59 9.70 -16 -4 0 73.89 9.80 -16 -4 0 74.69 16.60 -16 -4 0 85.89 14.50 16 -4 0 95.59 8.00 -16 -4 0 95.89 8.90 16 -4 0 112.09 20.10 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20.30 4.50 20 4 0 18.60 8.70 -20 4 0 17.10 2.80 -20 4 0 19.40 6.80 20 4 0 29.90 8.10 -20 4 0 8.60 3.40 20 4 0 16.90 3.20 -20 4 0 17.80 3.10 -20 4 0 12.90 3.90 20 4 0 23.40 4.30 20 4 0 18.50 3.20 -22 -4 0 17.80 4.00 22 -4 0 10.70 4.50 -22 -4 0 23.30 5.70 22 -4 0 23.20 5.60 -22 -4 0 21.70 8.20 22 -4 0 18.30 5.00 -22 -4 0 12.20 11.60 -22 -4 0 21.00 3.60 -22 -4 0 21.00 6.40 22 -4 0 15.10 2.70 22 -4 0 3.90 8.30 22 4 0 8.20 6.40 22 4 0 24.40 3.90 -22 4 0 16.60 4.60 22 4 0 13.70 4.00 -22 4 0 11.10 3.50 -22 4 0 19.20 3.10 22 4 0 14.30 3.50 22 4 0 23.60 6.20 22 4 0 18.60 8.60 -22 4 0 30.00 7.90 22 4 0 12.90 3.30 -22 4 0 15.40 2.60 24 -4 0 48.70 6.90 -24 -4 0 45.50 5.20 24 -4 0 72.59 16.90 -24 -4 0 38.90 4.60 24 -4 0 17.90 14.80 -24 -4 0 43.00 6.90 24 -4 0 42.00 7.20 -24 -4 0 42.40 7.50 -24 -4 0 36.90 9.20 -24 -4 0 48.80 20.40 24 -4 0 36.50 6.60 24 -4 0 47.50 5.30 -24 -4 0 50.19 5.50 24 4 0 32.90 6.00 24 4 0 52.09 9.70 24 4 0 44.80 13.20 24 4 0 22.50 10.20 -24 4 0 45.90 5.00 -24 4 0 22.50 8.10 24 4 0 37.30 4.70 24 4 0 37.90 5.00 -24 4 0 39.00 6.70 -24 4 0 41.90 5.40 -24 4 0 37.50 4.40 26 -4 0 31.50 6.20 26 -4 0 50.89 17.30 26 -4 0 43.40 5.10 -26 -4 0 20.50 9.40 -26 -4 0 47.30 5.20 -26 -4 0 25.30 27.80 -26 -4 0 45.90 7.10 26 -4 0 53.59 21.40 26 -4 0 46.40 7.80 26 -4 0 38.30 6.20 -26 -4 0 53.69 8.30 -26 4 0 37.10 6.90 26 4 0 35.50 4.80 -26 4 0 42.30 5.70 -26 4 0 50.99 4.90 26 4 0 30.00 6.20 26 4 0 30.70 4.70 26 4 0 60.09 12.50 26 4 0 22.10 12.80 -26 4 0 40.00 5.00 -26 4 0 33.40 12.00 28 -4 0 14.50 15.90 -28 -4 0 8.90 3.80 -28 -4 0 19.00 3.40 -28 -4 0 19.60 5.60 -28 -4 0 18.20 3.40 28 -4 0 25.20 3.80 28 -4 0 16.90 4.50 28 -4 0 18.60 4.20 28 -4 0 26.00 5.90 -28 4 0 23.80 3.40 -28 4 0 23.50 4.20 28 4 0 15.60 3.50 -28 4 0 19.80 3.60 -28 4 0 13.30 4.20 28 4 0 22.30 8.30 -30 -4 0 1.90 2.00 -30 -4 0 3.50 3.30 30 -4 0 -1.60 1.70 -30 -4 0 2.50 1.80 30 -4 0 0.90 1.70 -30 -4 0 3.10 3.10 30 -4 0 0.20 1.60 30 -4 0 2.40 1.70 30 4 0 3.50 1.80 -30 4 0 2.80 2.50 -30 4 0 1.90 1.30 30 4 0 2.40 1.80 -30 4 0 -0.10 1.50 -30 4 0 1.10 1.40 30 4 0 -2.10 2.00 32 -4 0 4.80 2.60 32 -4 0 6.40 2.50 32 -4 0 5.40 2.10 -32 -4 0 4.70 2.40 -32 -4 0 5.90 2.90 32 -4 0 7.70 2.10 -32 -4 0 3.70 3.00 32 4 0 4.50 1.80 -32 4 0 3.80 1.80 -32 4 0 1.80 2.80 32 4 0 2.30 2.30 -32 4 0 6.10 2.00 32 4 0 1.60 2.40 -32 4 0 11.00 2.90 32 4 0 2.60 1.60 -34 -4 0 7.40 3.40 34 -4 0 2.50 1.40 -34 -4 0 2.70 2.00 34 -4 0 2.90 1.60 -34 -4 0 4.90 1.50 34 4 0 2.90 2.60 -34 4 0 0.80 1.20 34 4 0 1.00 1.10 34 4 0 1.40 1.70 -34 4 0 -0.30 3.20 34 4 0 2.70 1.40 -34 4 0 0.80 1.30 -34 4 0 1.10 1.40 -36 -4 0 1.00 1.10 -36 -4 0 1.60 1.70 36 -4 0 1.60 1.10 36 -4 0 0.30 1.00 36 4 0 -0.50 0.50 -36 4 0 0.70 1.30 -36 4 0 0.10 1.20 36 4 0 1.40 1.10 36 4 0 0.50 0.90 -36 4 0 -0.10 0.70 -38 -4 0 2.90 1.50 38 -4 0 0.30 0.70 38 4 0 -0.80 1.20 -38 4 0 0.00 0.70 38 4 0 0.80 1.00 38 4 0 -0.20 0.60 -38 4 0 0.50 0.70 -1 -5 0 10.50 3.10 1 -5 0 13.30 3.00 1 -5 0 12.40 4.90 1 -5 0 6.20 2.50 -1 -5 0 9.50 3.00 1 -5 0 10.60 4.30 1 -5 0 11.10 3.20 -1 -5 0 8.50 3.00 1 -5 0 6.00 4.60 -1 -5 0 9.70 6.40 -1 -5 0 13.40 3.20 -1 -5 0 16.00 6.90 -1 -5 0 13.30 3.30 1 -5 0 13.40 3.80 -1 -5 0 12.70 3.90 -1 -5 0 10.50 2.40 1 -5 0 10.40 2.90 -1 -5 0 13.90 3.70 1 -5 0 10.00 3.10 1 -5 0 14.70 3.80 1 -5 0 6.00 2.50 1 -5 0 10.80 3.10 1 -5 0 11.10 3.10 1 -5 0 13.40 5.40 -1 -5 0 10.50 4.40 -1 -5 0 15.90 4.00 -1 -5 0 15.20 7.60 -1 -5 0 15.40 4.50 -1 5 0 10.30 5.70 1 5 0 7.10 5.70 1 5 0 11.10 10.70 1 5 0 19.50 7.50 -1 5 0 10.30 6.90 3 -5 0 3.70 2.60 3 -5 0 2.30 4.60 3 -5 0 3.70 3.20 -3 -5 0 17.60 4.30 3 -5 0 3.60 2.20 3 -5 0 6.50 2.80 3 -5 0 15.30 6.80 -3 -5 0 11.20 3.00 -3 -5 0 23.30 8.90 -3 -5 0 12.60 3.60 -3 -5 0 13.40 3.50 -3 -5 0 12.70 3.50 3 -5 0 4.20 2.00 -3 -5 0 13.50 3.30 3 -5 0 5.10 2.70 -3 -5 0 8.20 2.30 -3 -5 0 14.80 4.50 -3 -5 0 19.00 6.90 3 -5 0 3.50 2.10 3 -5 0 3.30 1.70 -3 -5 0 7.20 5.40 -3 -5 0 10.30 2.30 3 -5 0 4.10 2.30 3 -5 0 2.60 2.20 3 -5 0 7.00 3.00 3 -5 0 3.60 2.20 -3 -5 0 12.10 5.30 -3 -5 0 6.30 3.30 3 5 0 0.60 7.10 3 5 0 15.60 9.50 -3 5 0 6.30 5.60 3 5 0 20.80 7.30 -5 -5 0 16.80 4.00 -5 -5 0 27.70 4.00 5 -5 0 11.90 6.20 -5 -5 0 28.80 4.30 -5 -5 0 27.80 9.90 5 -5 0 24.00 4.10 5 -5 0 23.10 4.50 -5 -5 0 26.20 4.20 5 -5 0 20.70 5.00 5 -5 0 26.90 4.80 -5 -5 0 23.00 5.10 -5 -5 0 27.00 7.10 5 -5 0 25.20 4.50 -5 -5 0 27.80 4.50 5 -5 0 28.50 4.20 5 -5 0 27.80 6.00 -5 -5 0 22.00 4.40 -5 -5 0 26.20 4.30 5 -5 0 26.60 3.90 -5 -5 0 13.50 5.90 5 -5 0 26.80 5.10 -5 -5 0 22.60 4.40 -5 -5 0 30.20 4.40 5 -5 0 26.10 4.40 -5 -5 0 25.30 5.30 5 -5 0 26.90 4.50 5 -5 0 18.00 7.80 -5 -5 0 25.20 7.20 5 5 0 11.80 7.20 -5 5 0 34.80 8.40 5 5 0 23.50 6.00 5 5 0 16.80 7.90 5 5 0 10.70 7.00 7 -5 0 26.20 5.50 7 -5 0 27.80 7.70 7 -5 0 31.90 5.20 7 -5 0 25.50 4.70 -7 -5 0 29.90 4.10 7 -5 0 28.90 5.20 -7 -5 0 25.50 4.80 -7 -5 0 25.00 5.40 7 -5 0 32.20 4.50 -7 -5 0 27.70 11.10 -7 -5 0 27.80 5.70 -7 -5 0 33.20 4.90 -7 -5 0 38.90 5.30 7 -5 0 27.30 8.70 -7 -5 0 33.50 5.00 7 -5 0 32.00 5.60 7 -5 0 30.50 6.70 -7 -5 0 36.20 4.90 7 -5 0 28.70 4.40 -7 -5 0 27.80 4.60 7 -5 0 31.90 5.10 7 -5 0 22.80 4.10 -7 -5 0 19.30 5.40 -7 -5 0 31.20 4.70 7 -5 0 24.00 4.30 -7 -5 0 48.10 9.40 -7 5 0 26.10 8.00 7 5 0 19.40 5.20 9 -5 0 29.30 7.40 -9 -5 0 19.10 5.20 9 -5 0 18.70 5.30 -9 -5 0 22.20 5.00 -9 -5 0 10.70 4.70 9 -5 0 20.60 4.80 -9 -5 0 21.60 3.90 9 -5 0 20.30 3.60 -9 -5 0 15.50 4.90 -9 -5 0 25.30 4.20 9 -5 0 22.80 4.80 9 -5 0 26.90 4.80 -9 -5 0 24.20 4.10 -9 -5 0 27.70 8.50 -9 -5 0 16.70 5.00 -9 -5 0 24.00 4.20 9 -5 0 27.10 4.00 -9 -5 0 14.70 4.20 9 -5 0 24.90 4.80 9 -5 0 17.60 10.20 9 -5 0 28.30 5.00 -9 -5 0 16.90 3.30 9 -5 0 21.70 4.50 -9 5 0 14.10 3.50 9 5 0 9.70 6.90 9 5 0 13.20 5.50 9 5 0 22.30 9.30 -9 5 0 34.10 8.30 -11 -5 0 16.20 3.70 -11 -5 0 21.40 5.20 -11 -5 0 11.70 3.80 -11 -5 0 13.80 3.40 -11 -5 0 21.70 4.10 -11 -5 0 16.30 3.70 -11 -5 0 10.80 5.60 11 -5 0 15.60 5.60 -11 -5 0 9.10 3.70 11 -5 0 24.10 8.30 -11 -5 0 16.10 3.80 -11 -5 0 15.80 4.30 11 -5 0 19.20 4.00 -11 -5 0 12.30 4.20 -11 -5 0 14.50 3.30 11 -5 0 23.80 4.60 -11 -5 0 9.10 9.10 11 5 0 12.20 5.00 11 5 0 1.60 8.70 11 5 0 16.90 8.10 -11 5 0 11.00 2.30 11 5 0 10.10 2.70 -13 -5 0 48.10 15.00 -13 -5 0 29.00 5.20 -13 -5 0 32.60 6.40 13 -5 0 29.80 5.70 13 -5 0 31.80 5.20 -13 -5 0 31.50 4.80 -13 -5 0 27.40 4.30 -13 -5 0 35.30 5.60 -13 -5 0 33.30 5.20 -13 -5 0 20.90 5.50 13 -5 0 30.40 6.10 13 -5 0 35.10 13.30 -13 -5 0 29.90 4.60 -13 -5 0 23.60 4.70 13 -5 0 29.90 4.20 13 -5 0 30.20 5.60 13 -5 0 15.80 5.70 -13 -5 0 13.40 6.80 13 -5 0 29.00 4.70 13 5 0 23.40 8.80 13 5 0 29.40 7.00 -13 5 0 23.10 3.30 -13 5 0 26.10 4.80 -13 5 0 26.50 8.00 15 -5 0 20.60 3.70 15 -5 0 28.50 11.40 15 -5 0 26.50 5.80 -15 -5 0 45.00 16.70 15 -5 0 25.70 4.70 15 -5 0 12.50 5.10 15 -5 0 23.50 5.40 15 -5 0 25.40 5.80 15 5 0 44.40 12.80 15 5 0 55.99 14.30 15 5 0 30.70 4.90 15 5 0 23.90 3.90 15 5 0 41.80 12.60 -15 5 0 18.70 4.50 -15 5 0 20.50 4.90 17 -5 0 9.20 3.70 -17 -5 0 8.10 3.50 -17 -5 0 10.80 2.60 17 -5 0 20.40 13.20 -17 -5 0 7.90 3.70 -17 -5 0 12.90 3.80 17 -5 0 4.90 2.70 -17 -5 0 4.00 5.80 -17 -5 0 17.20 15.40 17 -5 0 9.50 3.80 -17 -5 0 14.50 4.80 -17 -5 0 14.60 3.30 17 5 0 6.80 2.80 17 5 0 19.90 11.10 -17 5 0 10.60 8.50 17 5 0 10.80 2.50 17 5 0 14.00 10.50 -17 5 0 9.40 3.30 -19 -5 0 17.80 4.40 19 -5 0 13.40 2.80 19 -5 0 14.60 3.90 -19 -5 0 22.10 3.90 19 -5 0 8.60 4.00 19 -5 0 18.70 12.90 19 -5 0 15.30 4.20 -19 -5 0 18.00 4.60 19 -5 0 8.50 3.50 -19 -5 0 9.50 6.30 -19 -5 0 13.40 16.90 -19 -5 0 20.90 3.80 19 5 0 37.30 12.20 -19 5 0 14.10 8.40 19 5 0 32.50 11.30 -19 5 0 21.90 3.10 -19 5 0 12.70 5.40 19 5 0 11.60 2.90 19 5 0 6.00 3.50 -19 5 0 15.40 2.70 21 -5 0 6.80 3.40 -21 -5 0 13.00 5.50 -21 -5 0 10.80 5.50 -21 -5 0 8.20 2.40 21 -5 0 7.80 4.10 21 -5 0 7.50 3.60 -21 -5 0 8.70 7.10 -21 -5 0 9.90 3.60 21 -5 0 6.30 2.50 -21 -5 0 1.50 2.50 -21 5 0 7.10 3.40 -21 5 0 4.80 3.00 21 5 0 5.70 3.00 21 5 0 4.30 2.30 21 5 0 2.20 1.80 -21 5 0 5.50 2.10 -21 5 0 10.10 2.40 23 -5 0 7.30 3.80 -23 -5 0 15.00 5.10 -23 -5 0 7.90 2.10 -23 -5 0 12.20 3.50 -23 -5 0 10.40 2.60 23 -5 0 11.70 2.50 23 -5 0 12.50 3.80 23 -5 0 9.90 3.30 -23 -5 0 3.40 4.80 23 5 0 7.50 2.40 -23 5 0 14.30 4.60 -23 5 0 7.70 3.40 23 5 0 7.50 2.40 -23 5 0 11.70 2.50 -25 -5 0 6.60 2.80 -25 -5 0 1.90 3.70 -25 -5 0 8.90 3.90 25 -5 0 6.10 2.70 25 -5 0 4.40 2.20 25 -5 0 2.90 2.30 -25 -5 0 7.10 2.10 -25 5 0 4.70 2.60 25 5 0 2.90 1.90 -25 5 0 2.70 2.40 25 5 0 3.00 2.00 -25 5 0 2.00 2.50 -25 5 0 6.30 1.90 25 5 0 4.70 2.70 27 -5 0 4.10 2.50 -27 -5 0 5.90 2.80 27 -5 0 4.60 2.10 -27 -5 0 7.70 3.10 -27 -5 0 2.50 3.10 27 -5 0 2.40 2.40 27 5 0 -0.60 2.30 -27 5 0 2.90 1.60 -27 5 0 6.40 2.10 -27 5 0 4.30 2.90 27 5 0 2.40 1.70 27 5 0 2.90 1.80 29 -5 0 1.00 1.30 29 -5 0 -1.60 1.40 -29 -5 0 -2.20 1.90 29 -5 0 1.50 1.30 -29 -5 0 0.20 2.00 -29 -5 0 0.50 1.60 -29 -5 0 0.20 1.10 29 5 0 0.10 0.90 29 5 0 1.40 1.40 -29 5 0 -1.00 2.00 -29 5 0 -0.30 0.80 -29 5 0 1.60 1.10 29 5 0 -0.50 1.70 -29 5 0 -2.30 1.30 -31 -5 0 4.50 2.30 31 -5 0 3.40 1.90 -31 -5 0 5.70 1.90 31 -5 0 3.70 1.70 -31 -5 0 3.20 2.10 -31 -5 0 4.40 1.40 -31 5 0 2.60 1.50 31 5 0 -1.70 2.90 31 5 0 2.60 1.70 31 5 0 2.40 1.30 -31 5 0 3.30 1.80 -33 -5 0 3.40 1.50 33 -5 0 2.50 1.20 -33 -5 0 2.00 2.20 -33 -5 0 1.00 1.00 33 5 0 1.10 0.90 -33 5 0 0.40 1.10 33 5 0 1.90 1.20 -33 5 0 0.80 1.40 -33 5 0 0.00 1.20 0 -6 0 17.10 13.10 0 -6 0 0.50 1.30 0 -6 0 0.30 1.70 0 -6 0 -0.60 2.10 0 -6 0 1.90 2.40 0 -6 0 0.80 1.50 0 -6 0 0.80 1.50 0 -6 0 1.40 1.60 0 -6 0 -1.90 1.80 0 -6 0 2.60 1.30 0 -6 0 -1.00 1.30 0 -6 0 -1.90 1.30 0 -6 0 -0.10 1.40 -2 -6 0 0.90 1.80 -2 -6 0 14.30 9.70 -2 -6 0 1.60 1.60 -2 -6 0 -1.60 1.70 -2 -6 0 2.40 1.70 -2 -6 0 0.30 1.90 2 -6 0 1.20 1.70 2 -6 0 5.20 2.20 -2 -6 0 0.60 2.10 -2 -6 0 0.60 1.50 -2 -6 0 1.10 2.00 2 -6 0 0.20 1.70 2 -6 0 0.80 1.10 -2 -6 0 -0.20 2.70 2 -6 0 -1.30 1.50 2 -6 0 0.10 1.70 -2 -6 0 -0.80 1.20 2 -6 0 2.20 1.90 -2 -6 0 0.70 1.50 2 -6 0 1.60 2.50 2 -6 0 0.40 2.00 2 -6 0 -0.20 1.40 -2 -6 0 1.80 1.80 2 -6 0 -0.30 1.30 2 -6 0 -8.10 9.00 2 -6 0 0.10 1.50 -4 -6 0 0.50 1.50 -4 -6 0 0.10 1.20 -4 -6 0 1.20 1.50 -4 -6 0 -1.30 1.30 4 -6 0 1.70 1.60 -4 -6 0 -0.70 1.50 4 -6 0 -0.70 1.40 4 -6 0 1.20 1.60 4 -6 0 -0.30 2.00 -4 -6 0 1.70 1.50 4 -6 0 -5.20 8.80 -4 -6 0 -0.20 1.60 4 -6 0 0.80 1.30 4 -6 0 -0.40 1.50 4 -6 0 1.90 1.50 4 -6 0 0.00 1.50 -4 -6 0 0.20 2.00 4 -6 0 1.40 2.00 -4 -6 0 -1.20 1.90 -4 -6 0 1.00 1.60 -4 -6 0 -2.40 1.80 4 -6 0 0.10 1.40 4 -6 0 1.70 1.70 -4 -6 0 0.40 1.60 6 -6 0 1.50 2.70 -6 -6 0 0.50 1.60 -6 -6 0 2.80 2.10 -6 -6 0 1.40 2.90 6 -6 0 0.40 1.40 -6 -6 0 2.00 2.00 6 -6 0 0.20 1.50 6 -6 0 0.10 1.50 6 -6 0 1.50 2.10 -6 -6 0 1.10 1.80 -6 -6 0 1.10 1.60 -6 -6 0 1.00 1.70 -6 -6 0 1.70 1.60 6 -6 0 0.50 1.60 -6 -6 0 3.10 2.10 6 -6 0 -11.30 9.90 6 -6 0 1.70 1.50 -6 -6 0 1.20 2.30 -6 -6 0 17.40 16.80 6 -6 0 1.10 1.60 -6 -6 0 2.50 2.30 6 -6 0 0.70 1.40 6 -6 0 1.50 1.70 -6 -6 0 2.60 2.00 6 -6 0 2.50 1.70 -6 6 0 2.80 2.90 8 -6 0 5.90 3.40 -8 -6 0 2.50 2.30 -8 -6 0 4.00 3.40 8 -6 0 11.10 3.50 8 -6 0 2.80 2.10 -8 -6 0 6.40 3.20 -8 -6 0 3.70 2.10 8 -6 0 5.80 2.50 -8 -6 0 2.80 1.90 -8 -6 0 2.90 3.40 -8 -6 0 6.30 2.70 -8 -6 0 6.00 3.40 8 -6 0 8.10 2.50 -8 -6 0 1.00 2.10 8 -6 0 9.70 3.30 -8 -6 0 3.90 2.00 8 -6 0 8.70 3.10 -8 -6 0 7.50 2.50 -8 -6 0 2.80 1.90 -8 6 0 2.60 2.70 -10 -6 0 22.60 5.30 10 -6 0 12.90 3.90 10 -6 0 19.40 4.80 -10 -6 0 19.40 5.30 -10 -6 0 17.80 6.60 -10 -6 0 13.00 3.90 -10 -6 0 15.70 4.60 10 -6 0 20.20 3.30 -10 -6 0 16.30 4.80 10 -6 0 22.20 4.80 10 -6 0 8.90 4.80 -10 -6 0 17.90 3.80 10 -6 0 13.20 3.70 -10 -6 0 17.00 3.90 -10 -6 0 20.70 4.90 10 -6 0 11.30 2.90 10 -6 0 12.80 3.90 -10 6 0 9.00 3.50 -12 -6 0 9.90 3.60 12 -6 0 11.90 3.90 -12 -6 0 3.20 4.00 12 -6 0 11.80 3.60 12 -6 0 4.80 3.10 12 -6 0 13.10 3.80 12 -6 0 11.30 2.90 -12 -6 0 10.60 2.70 -12 -6 0 5.40 3.50 -12 -6 0 5.30 3.00 -12 -6 0 10.80 2.90 -12 -6 0 4.90 2.30 -12 -6 0 10.70 4.30 12 -6 0 20.60 5.50 -12 6 0 8.40 3.20 -12 6 0 5.40 2.20 14 -6 0 2.20 1.70 14 -6 0 4.00 2.80 -14 -6 0 4.70 3.20 -14 -6 0 2.90 1.90 -14 -6 0 1.80 2.60 -14 -6 0 3.40 3.30 -14 -6 0 2.90 2.10 -14 -6 0 1.70 1.80 -14 -6 0 1.80 2.00 14 -6 0 1.50 1.90 14 -6 0 0.50 2.40 14 -6 0 0.90 1.80 -14 -6 0 3.20 2.40 14 -6 0 1.40 2.10 -14 6 0 1.90 2.20 -14 6 0 5.40 2.10 14 6 0 2.30 2.60 16 -6 0 0.30 1.20 -16 -6 0 -0.80 2.50 -16 -6 0 0.60 2.00 -16 -6 0 2.30 1.60 -16 -6 0 -0.10 1.70 16 -6 0 0.90 1.50 -16 -6 0 3.20 2.40 16 -6 0 1.00 1.60 16 -6 0 -0.10 1.20 -16 -6 0 1.10 1.70 16 6 0 5.90 3.40 -16 6 0 1.40 1.40 -16 6 0 1.10 2.20 -18 -6 0 3.70 4.10 -18 -6 0 5.90 2.10 -18 -6 0 6.70 2.10 -18 -6 0 3.50 2.60 18 -6 0 12.20 3.70 -18 -6 0 7.50 3.20 -18 -6 0 5.60 2.60 18 -6 0 9.00 2.20 18 -6 0 4.00 2.20 18 -6 0 8.10 3.10 -18 6 0 7.30 2.10 -18 6 0 8.30 3.40 18 6 0 2.60 2.70 -18 6 0 2.10 2.60 18 6 0 6.50 2.40 -20 -6 0 4.70 2.30 -20 -6 0 5.50 1.70 -20 -6 0 5.20 3.10 -20 -6 0 5.40 2.10 20 -6 0 4.00 1.80 -20 -6 0 4.30 3.50 20 -6 0 5.00 1.50 20 -6 0 4.60 2.30 20 -6 0 2.90 2.30 20 6 0 5.00 1.70 -20 6 0 2.20 2.60 -20 6 0 6.70 1.80 20 6 0 4.50 2.60 22 -6 0 5.00 2.40 22 -6 0 3.70 1.70 -22 -6 0 8.70 2.70 -22 -6 0 5.50 3.40 22 -6 0 3.40 1.70 22 6 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21.90 14 -2 -4 339.67 28.00 -14 -2 4 323.67 26.20 -14 -2 4 328.17 31.00 -14 2 4 345.17 24.90 -14 2 4 321.77 24.50 14 2 -4 280.57 21.50 -14 2 4 332.37 22.60 14 2 -4 329.07 27.80 14 2 -4 315.97 24.10 -14 2 4 341.27 20.90 14 2 -4 314.77 20.50 14 2 -4 352.06 22.20 14 2 -4 333.47 24.90 12 -2 -4 281.37 26.30 12 -2 -4 274.97 21.30 -12 -2 4 264.77 19.10 12 -2 -4 274.97 19.20 -12 -2 4 280.17 24.30 -12 -2 4 246.28 25.30 -12 -2 4 269.37 23.00 12 -2 -4 270.87 23.60 -12 -2 4 263.37 19.10 12 2 -4 276.07 21.30 12 2 -4 295.67 18.90 -12 2 4 292.17 17.80 12 2 -4 276.57 23.90 -12 2 4 271.57 21.10 -12 2 4 277.77 21.10 -12 2 4 248.38 22.00 12 2 -4 279.87 20.50 -10 -2 4 303.57 24.30 -10 -2 4 307.77 24.80 10 -2 -4 290.87 26.30 10 -2 -4 272.77 23.50 10 -2 -4 288.87 22.20 -10 -2 4 296.77 26.30 10 2 -4 285.17 21.70 -10 2 4 291.97 21.50 10 2 -4 294.77 21.80 10 2 -4 278.27 22.40 -10 2 4 286.67 19.70 -10 2 4 256.37 21.40 10 2 -4 311.57 24.30 10 2 -4 309.57 19.50 -10 2 4 283.87 20.90 8 -2 -4 414.36 28.80 -8 -2 4 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13 16.60 2.40 11 3 -13 16.00 2.50 11 3 -13 19.40 1.80 9 -3 -13 27.40 4.40 -9 -3 13 36.80 3.90 -9 -3 13 26.70 3.10 9 -3 -13 32.50 4.20 9 -3 -13 34.10 3.40 -9 -3 13 32.40 4.30 -9 3 13 27.00 2.70 9 3 -13 30.00 3.30 -9 3 13 28.40 3.30 9 3 -13 34.30 2.60 9 3 -13 31.10 3.30 7 -3 -13 14.00 2.20 7 -3 -13 12.50 2.60 7 -3 -13 13.50 2.80 -7 -3 13 8.80 2.30 -7 -3 13 16.00 3.10 -7 -3 13 11.20 3.00 7 3 -13 15.50 2.00 -7 3 13 11.70 2.00 -7 3 13 10.30 1.40 7 3 -13 15.60 1.70 5 -3 -13 2.00 1.50 5 -3 -13 4.20 1.80 -5 -3 13 2.80 1.50 -5 -3 13 0.50 1.10 -5 -3 13 -0.20 1.10 5 -3 -13 0.00 1.40 -5 3 13 0.90 0.80 -5 3 13 0.80 0.60 5 3 -13 2.00 0.70 5 3 -13 1.60 0.90 3 -3 -13 5.40 1.30 -3 -3 13 3.20 1.20 3 -3 -13 6.60 2.80 -3 -3 13 2.40 1.50 -3 -3 13 5.30 1.30 3 -3 -13 4.80 1.90 -3 3 13 3.80 1.40 3 3 -13 4.00 0.80 -3 3 13 3.80 0.90 3 3 -13 4.50 1.20 1 -3 -13 8.80 2.10 -1 -3 13 6.20 1.60 1 -3 -13 9.30 2.00 -1 -3 13 3.80 1.50 -1 -3 13 11.30 2.30 -1 3 13 6.30 1.60 -1 3 13 7.40 1.00 1 3 -13 9.60 1.50 1 3 -13 7.40 1.00 -1 -3 -13 3.60 1.20 1 -3 13 4.90 1.10 -1 -3 -13 3.00 0.90 1 -3 13 3.90 1.50 -1 -3 -13 4.30 2.00 1 3 13 1.70 1.00 -1 3 -13 3.70 1.10 3 -3 13 3.90 1.10 -3 -3 -13 2.50 1.40 3 -3 13 1.40 0.90 -3 -3 -13 1.00 1.00 -3 3 -13 2.60 0.80 3 3 13 2.30 0.90 24 0 -14 0.60 1.20 -24 0 14 -0.30 1.00 24 0 -14 0.20 1.10 -24 0 14 0.60 0.90 22 0 -14 10.80 2.00 22 0 -14 3.10 1.90 -22 0 14 6.80 2.00 22 0 -14 7.60 1.40 20 0 -14 15.00 3.50 -20 0 14 20.50 3.10 20 0 -14 14.40 1.60 18 0 -14 2.30 1.80 18 0 -14 5.10 1.20 18 0 -14 10.20 2.40 -18 0 14 8.50 2.60 -16 0 14 -0.10 1.00 16 0 -14 -0.10 0.90 16 0 -14 0.40 0.60 16 0 -14 2.00 2.70 -16 0 14 1.50 1.20 -14 0 14 3.70 0.90 14 0 -14 4.70 2.40 -14 0 14 4.40 1.90 -12 0 14 2.20 0.80 -12 0 14 1.10 1.60 -12 0 14 0.90 1.20 12 0 -14 0.90 1.60 12 0 -14 0.50 0.70 10 0 -14 0.80 0.60 -10 0 14 -0.60 0.70 10 0 -14 1.60 1.50 -10 0 14 0.30 1.50 -10 0 14 -0.10 1.00 8 0 -14 4.20 1.90 -8 0 14 3.20 1.00 8 0 -14 2.40 0.90 -8 0 14 0.90 1.00 -8 0 14 2.20 1.30 6 0 -14 18.50 2.00 -6 0 14 20.50 2.10 -6 0 14 17.10 2.90 6 0 -14 27.50 3.90 -4 0 14 20.60 2.20 4 0 -14 22.30 1.90 -4 0 14 15.90 2.80 2 0 -14 18.90 2.70 -2 0 14 15.50 3.00 2 0 -14 20.70 3.00 0 0 14 4.90 1.90 0 0 -14 4.70 2.00 0 0 -14 5.80 2.10 -2 0 -14 -0.30 0.90 2 0 14 0.70 0.80 2 0 14 0.70 0.90 -2 0 -14 2.20 1.80 23 -1 -14 3.60 1.50 23 -1 -14 0.90 1.20 -23 -1 14 0.20 0.90 -23 1 14 0.70 0.90 -23 1 14 2.30 2.10 23 1 -14 2.40 0.70 23 1 -14 1.80 1.80 -21 -1 14 2.00 1.20 21 -1 -14 0.50 1.20 21 -1 -14 3.60 1.50 21 -1 -14 -0.20 1.70 -21 -1 14 0.80 1.20 21 1 -14 1.20 1.80 -21 1 14 2.40 1.40 -21 1 14 1.40 0.80 21 1 -14 0.90 0.70 19 -1 -14 11.70 2.50 -19 -1 14 10.70 3.00 19 -1 -14 8.90 2.00 -19 -1 14 3.80 2.20 19 1 -14 9.20 2.70 19 1 -14 4.10 3.50 19 1 -14 6.00 1.20 -19 1 14 9.30 2.40 -17 -1 14 6.20 2.00 17 -1 -14 1.90 1.70 17 -1 -14 6.20 2.00 -17 -1 14 1.20 1.40 -17 1 14 4.60 1.20 -17 1 14 2.70 2.40 17 1 -14 4.00 1.30 -15 -1 14 7.00 1.90 15 -1 -14 8.60 2.20 15 -1 -14 7.80 2.30 15 -1 -14 1.30 3.00 -15 -1 14 7.30 2.10 15 1 -14 7.60 2.20 15 1 -14 4.90 1.30 -15 1 14 4.70 1.90 13 -1 -14 4.00 1.90 13 -1 -14 3.30 1.50 -13 -1 14 2.40 1.50 -13 -1 14 2.00 1.20 -13 1 14 3.80 1.30 13 1 -14 6.50 1.70 -13 1 14 4.20 1.60 13 1 -14 3.40 1.00 11 -1 -14 1.00 0.90 11 -1 -14 0.00 1.70 -11 -1 14 1.00 1.70 -11 -1 14 0.90 1.10 -11 -1 14 -0.80 1.10 -11 1 14 1.90 1.20 11 1 -14 0.60 1.20 11 1 -14 0.80 0.60 -11 1 14 0.70 0.80 -9 -1 14 0.70 1.00 9 -1 -14 1.40 1.80 -9 -1 14 0.80 1.30 9 -1 -14 1.60 1.10 -9 -1 14 1.40 1.20 9 1 -14 0.40 1.30 9 1 -14 -0.30 0.50 -9 1 14 0.00 0.90 -9 1 14 1.40 1.30 -7 -1 14 0.70 1.10 7 -1 -14 2.50 1.80 7 -1 -14 1.80 1.10 -7 -1 14 2.80 1.50 -7 -1 14 2.20 1.20 -7 1 14 1.60 1.30 7 1 -14 1.20 0.80 -7 1 14 2.20 1.10 7 1 -14 1.00 1.40 5 -1 -14 2.40 1.30 -5 -1 14 2.30 1.40 5 -1 -14 2.30 1.60 -5 -1 14 3.20 1.30 -5 -1 14 1.80 1.50 -5 1 14 2.10 1.00 -5 1 14 2.60 1.20 -5 1 14 2.00 1.70 5 1 -14 3.30 1.20 5 1 -14 5.60 2.00 -3 -1 14 50.89 5.30 3 -1 -14 48.60 4.70 3 -1 -14 45.40 4.70 3 1 -14 41.00 4.30 -3 1 14 33.60 3.40 -3 1 14 44.20 4.60 3 1 -14 34.80 3.30 -1 -1 14 12.70 2.40 1 -1 -14 17.90 3.10 -1 1 14 16.00 1.90 -1 1 14 14.20 3.20 1 1 -14 9.60 1.40 1 1 -14 13.10 3.00 -1 -1 -14 6.70 1.90 1 -1 14 9.40 2.80 -1 -1 -14 5.90 1.90 1 -1 14 3.00 1.50 -1 -1 -14 7.50 1.60 -1 1 -14 9.10 2.60 1 1 14 6.50 1.20 -1 1 -14 5.90 1.10 -1 1 -14 7.80 2.20 20 -2 -14 13.10 1.90 20 2 -14 8.50 1.40 -20 2 14 11.60 1.50 18 -2 -14 7.80 1.90 -18 -2 14 4.20 1.80 18 -2 -14 5.70 2.60 18 -2 -14 2.70 1.90 -18 2 14 5.60 1.40 -16 -2 14 3.80 1.80 16 -2 -14 3.30 1.60 16 -2 -14 6.20 1.50 -16 2 14 3.80 1.10 16 2 -14 3.60 1.10 -14 -2 14 -0.50 0.90 -14 -2 14 -0.20 0.80 14 -2 -14 0.60 1.30 14 -2 -14 1.30 0.90 14 2 -14 0.20 0.50 -14 2 14 0.70 0.70 -12 -2 14 -0.90 0.80 12 -2 -14 1.70 1.40 12 -2 -14 2.20 1.00 -12 -2 14 1.10 1.00 -12 2 14 0.90 0.70 12 2 -14 0.50 0.60 -10 -2 14 2.60 1.20 10 -2 -14 2.20 1.50 10 -2 -14 5.50 1.30 -10 -2 14 6.40 1.50 10 2 -14 4.90 1.20 -10 2 14 3.80 1.10 8 -2 -14 1.70 1.30 -8 -2 14 3.50 1.10 -8 -2 14 0.90 1.20 8 -2 -14 2.40 1.00 -8 -2 14 3.20 1.60 -8 2 14 0.90 0.60 8 2 -14 1.60 0.80 -6 -2 14 1.50 1.00 -6 -2 14 3.90 1.30 6 -2 -14 3.00 1.00 6 -2 -14 5.70 1.80 -6 -2 14 2.00 1.30 -6 2 14 3.30 1.00 6 2 -14 3.00 0.90 4 -2 -14 19.30 3.70 -4 -2 14 15.40 2.40 4 -2 -14 13.60 2.30 -4 -2 14 8.60 1.90 4 -2 -14 14.10 2.10 -4 2 14 10.60 1.70 4 2 -14 11.00 1.60 2 -2 -14 4.60 1.40 2 -2 -14 5.50 1.60 -2 -2 14 1.80 1.20 2 -2 -14 6.60 1.50 -2 2 14 4.30 1.10 2 2 -14 5.20 1.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 39124 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O O1 0.16239(14) 0.5005(7) 0.4976(3) 0.0716(12) Uani d . . . 1 . . H H1 0.163684 0.59342 0.450173 0.107 Uiso calc U . R 1 . . O O2 0.3737(2) 0.3269(19) 0.6434(10) 0.178(6) Uani d . . . 1 . . O O3 0.50756(18) 0.5353(14) 0.8651(7) 0.115(2) Uani d . . . 1 . . O O4 0.19732(12) 0.2394(7) 0.9560(3) 0.0655(11) Uani d . . . 1 . . O O5 0.21027(13) 0.8487(6) 0.5457(3) 0.0631(10) Uani d . . . 1 . . C C2 0.0624(2) 0.5934(15) 0.8340(10) 0.096(2) Uani d . . . 1 . . H H47 0.07387 0.732423 0.851749 0.115 Uiso calc U . R 1 . . C C3 0.0849(2) 0.4436(14) 0.9212(7) 0.086(2) Uani d . . . 1 . . H H46 0.074138 0.304275 0.905774 0.103 Uiso calc U . R 1 . . H H5 0.083625 0.484352 0.999571 0.103 Uiso calc U . R 1 . . C C4 0.1257(2) 0.4392(12) 0.9156(5) 0.0731(16) Uani d . . . 1 . . H H6 0.139475 0.337403 0.971684 0.088 Uiso calc U . R 1 . . H H45 0.137035 0.575676 0.937776 0.088 Uiso calc U . R 1 . . O O6 0.4348(2) 0.524(2) 0.6302(7) 0.142(4) Uani d . . . 1 . . H H6A 0.457651 0.511932 0.661726 0.212 Uiso calc U . R 1 . . C C5 0.12986(17) 0.3832(10) 0.7933(5) 0.0610(13) Uani d . . . 1 . . C C6 0.16979(16) 0.4314(8) 0.7879(4) 0.0550(12) Uani d . . . 1 . . C C7 0.17738(16) 0.5436(9) 0.7007(4) 0.0563(12) Uani d . . . 1 . . O O7 0.4752(2) 0.8267(13) 0.8562(9) 0.126(3) Uani d . . . 1 . . H H49 0.466263 0.872071 0.789472 0.189 Uiso calc U . R 1 . . C C8 0.21599(15) 0.6329(8) 0.7177(4) 0.0511(11) Uani d . . . 1 . . O O8 0.02481(17) 0.6028(12) 0.8507(9) 0.114(2) Uani d . . . 1 . . H H48 0.014069 0.489638 0.832405 0.171 Uiso calc U . R 1 . . C C9 0.24620(16) 0.4681(8) 0.7582(4) 0.0527(11) Uani d . . . 1 . . C C10 0.28290(16) 0.5818(9) 0.7556(4) 0.0555(12) Uani d . . . 1 . . H H20 0.289306 0.678148 0.822601 0.067 Uiso calc U . R 1 . . C C11 0.31727(19) 0.4535(12) 0.7557(5) 0.0706(15) Uani d . . . 1 . . H H21 0.310661 0.36152 0.686832 0.085 Uiso calc U . R 1 . . C C12 0.3495(2) 0.5917(15) 0.7419(7) 0.085(2) Uani d . . . 1 . . H H31 0.338971 0.707122 0.690257 0.102 Uiso calc U . R 1 . . H H22 0.361762 0.650725 0.81804 0.102 Uiso calc U . R 1 . . C C13 0.3783(3) 0.488(2) 0.6955(8) 0.108(3) Uani d . . . 1 . . C C14 0.4160(2) 0.5841(18) 0.7124(8) 0.097(2) Uani d . . . 1 . . H H30 0.413013 0.736865 0.708971 0.116 Uiso calc U . R 1 . . C C15 0.4397(3) 0.5238(18) 0.8340(9) 0.100(3) Uani d . . . 1 . . H H29 0.427358 0.582474 0.89198 0.12 Uiso calc U . R 1 . . C C16 0.4783(3) 0.6259(17) 0.8524(9) 0.098(2) Uani d . . . 1 . . C C18 0.10407(19) 0.5294(13) 0.7055(6) 0.0744(16) Uani d . . . 1 . . H H41 0.114081 0.669935 0.728463 0.089 Uiso calc U . R 1 . . C C19 0.0623(2) 0.5412(14) 0.7080(8) 0.087(2) Uani d . . . 1 . . C C20 0.0447(2) 0.7184(17) 0.6300(11) 0.108(3) Uani d . . . 1 . . H H7 0.041049 0.6778 0.549352 0.163 Uiso calc U . R 1 . . H H8 0.061156 0.838387 0.64607 0.163 Uiso calc U . R 1 . . H H9 0.02054 0.753039 0.644585 0.163 Uiso calc U . R 1 . . C C21 0.0395(2) 0.3495(17) 0.6623(10) 0.103(3) Uani d . . . 1 . . H H11 0.012845 0.382051 0.645954 0.155 Uiso calc U . R 1 . . H H12 0.045406 0.240188 0.720095 0.155 Uiso calc U . R 1 . . H H10 0.045586 0.303576 0.591419 0.155 Uiso calc U . R 1 . . C C22 0.1117(2) 0.4941(13) 0.5873(5) 0.0787(19) Uani d . . . 1 . . H H13 0.111878 0.345129 0.570831 0.094 Uiso calc U . R 1 . . H H14 0.092024 0.559805 0.526546 0.094 Uiso calc U . R 1 . . C C23 0.14875(18) 0.5860(10) 0.5896(4) 0.0641(14) Uani d . . . 1 . . H H40 0.145861 0.737851 0.578565 0.077 Uiso calc U . R 1 . . C C24 0.21801(16) 0.8148(8) 0.8036(4) 0.0550(12) Uani d . . . 1 . . H H15 0.199979 0.920703 0.768118 0.083 Uiso calc U . R 1 . . H H17 0.243193 0.873205 0.82255 0.083 Uiso calc U . R 1 . . H H16 0.212144 0.764722 0.87398 0.083 Uiso calc U . R 1 . . C C25 0.22879(17) 0.7394(8) 0.6211(4) 0.0569(12) Uani d . . . 1 . . C C26 0.27002(18) 0.7109(9) 0.6440(4) 0.0606(13) Uani d . . . 1 . . H H19 0.282716 0.84588 0.653744 0.073 Uiso calc U . R 1 . . H H18 0.276246 0.638672 0.578653 0.073 Uiso calc U . R 1 . . C C28 0.4434(4) 0.305(3) 0.8532(18) 0.189(10) Uani d . . . 1 . . H H28A 0.420009 0.249687 0.865155 0.284 Uiso calc U . R 1 . . H H28B 0.463703 0.277422 0.921463 0.284 Uiso calc U . R 1 . . H H28C 0.44885 0.238482 0.785998 0.284 Uiso calc U . R 1 . . C C29 0.3291(2) 0.3168(14) 0.8612(6) 0.082(2) Uani d . . . 1 . . H H34 0.336273 0.402436 0.930408 0.123 Uiso calc U . R 1 . . H H33 0.350324 0.232105 0.854843 0.123 Uiso calc U . R 1 . . H H32 0.308242 0.227768 0.866413 0.123 Uiso calc U . R 1 . . C C30 0.24015(18) 0.2894(8) 0.6706(4) 0.0584(13) Uani d . . . 1 . . H H37 0.258444 0.18087 0.699414 0.088 Uiso calc U . R 1 . . H H36 0.243237 0.339916 0.596676 0.088 Uiso calc U . R 1 . . H H35 0.214922 0.234079 0.660262 0.088 Uiso calc U . R 1 . . C C31 0.24234(16) 0.3907(8) 0.8745(4) 0.0540(12) Uani d . . . 1 . . H H39 0.25685 0.262129 0.893625 0.065 Uiso calc U . R 1 . . H H38 0.253362 0.49356 0.934089 0.065 Uiso calc U . R 1 . . C C32 0.20237(16) 0.3499(9) 0.8790(4) 0.0554(11) Uani d . . . 1 . . C C33 0.12306(19) 0.1494(11) 0.7732(5) 0.0694(15) Uani d . . . 1 . . H H43 0.124912 0.113636 0.695476 0.104 Uiso calc U . R 1 . . H H44 0.098145 0.114245 0.781367 0.104 Uiso calc U . R 1 . . H H42 0.141841 0.072549 0.829943 0.104 Uiso calc U . R 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.101(3) 0.068(3) 0.0368(17) -0.007(2) 0.0008(17) 0.0004(15) O2 0.107(5) 0.234(12) 0.210(9) -0.049(6) 0.067(5) -0.169(10) O3 0.082(4) 0.115(5) 0.148(6) 0.003(3) 0.028(4) 0.002(5) O4 0.084(3) 0.070(2) 0.0430(17) 0.0009(19) 0.0172(16) 0.0174(16) O5 0.095(3) 0.056(2) 0.0372(15) -0.0031(19) 0.0144(15) 0.0094(15) C2 0.071(4) 0.083(5) 0.139(7) -0.001(3) 0.037(4) 0.008(5) C3 0.091(5) 0.084(5) 0.088(5) -0.003(4) 0.032(4) 0.005(4) C4 0.089(4) 0.076(4) 0.062(3) -0.001(3) 0.032(3) 0.005(3) O6 0.110(5) 0.204(11) 0.119(5) 0.000(6) 0.045(4) -0.034(7) C5 0.069(3) 0.063(3) 0.051(2) -0.003(2) 0.013(2) 0.009(2) C6 0.071(3) 0.056(3) 0.037(2) -0.002(2) 0.0102(19) 0.0047(18) C7 0.073(3) 0.055(3) 0.039(2) -0.005(2) 0.009(2) 0.0036(19) O7 0.106(5) 0.097(5) 0.181(8) -0.009(4) 0.048(5) -0.018(5) C8 0.074(3) 0.047(2) 0.0310(18) 0.000(2) 0.0119(18) 0.0021(16) O8 0.081(4) 0.091(4) 0.178(7) -0.003(3) 0.049(4) 0.000(5) C9 0.075(3) 0.049(3) 0.0322(19) -0.003(2) 0.0094(18) -0.0024(17) C10 0.074(3) 0.054(3) 0.040(2) -0.001(2) 0.0172(19) -0.0067(19) C11 0.079(4) 0.078(4) 0.056(3) 0.008(3) 0.021(3) -0.008(3) C12 0.080(4) 0.096(5) 0.081(4) -0.004(4) 0.026(3) -0.011(4) C13 0.089(5) 0.145(9) 0.090(5) -0.017(5) 0.027(4) -0.053(6) C14 0.089(5) 0.104(6) 0.099(5) 0.000(4) 0.026(4) -0.014(5) C15 0.091(5) 0.105(7) 0.109(6) -0.011(5) 0.034(5) -0.009(5) C16 0.083(5) 0.095(6) 0.112(6) -0.002(4) 0.020(4) -0.005(5) C18 0.069(4) 0.083(4) 0.068(3) 0.000(3) 0.010(3) 0.013(3) C19 0.066(4) 0.087(5) 0.102(5) -0.003(3) 0.010(3) 0.018(4) C20 0.066(4) 0.107(7) 0.145(8) 0.007(4) 0.012(4) 0.038(6) C21 0.066(4) 0.103(6) 0.129(7) -0.012(4) 0.004(4) 0.020(6) C22 0.080(4) 0.084(4) 0.059(3) -0.015(3) -0.007(3) 0.017(3) C23 0.081(3) 0.061(3) 0.042(2) -0.008(3) 0.000(2) 0.009(2) C24 0.075(3) 0.050(3) 0.041(2) -0.002(2) 0.017(2) -0.0031(18) C25 0.089(4) 0.050(3) 0.034(2) -0.009(2) 0.019(2) -0.0048(18) C26 0.090(4) 0.055(3) 0.041(2) -0.004(2) 0.024(2) -0.0005(19) C28 0.103(8) 0.192(17) 0.25(2) -0.027(9) 0.008(10) 0.131(17) C29 0.076(4) 0.096(5) 0.072(4) 0.016(4) 0.015(3) -0.001(4) C30 0.091(4) 0.051(3) 0.0321(19) -0.003(2) 0.013(2) -0.0025(17) C31 0.075(3) 0.053(3) 0.0315(19) -0.001(2) 0.0094(18) 0.0013(17) C32 0.075(3) 0.055(3) 0.0349(19) 0.003(2) 0.0103(19) 0.0035(19) C33 0.078(4) 0.064(4) 0.064(3) -0.009(3) 0.013(3) 0.006(3) 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C23 O1 H1 . . 109.5 ? O8 C2 C3 . . 108.1(8) ? O8 C2 C19 . . 112.1(8) ? C3 C2 C19 . . 113.4(8) ? O8 C2 H47 . . 107.6 ? C3 C2 H47 . . 107.6 ? C19 C2 H47 . . 107.6 ? C2 C3 C4 . . 111.1(6) ? C2 C3 H46 . . 109.4 ? C4 C3 H46 . . 109.4 ? C2 C3 H5 . . 109.4 ? C4 C3 H5 . . 109.4 ? H46 C3 H5 . . 108.0 ? C3 C4 C5 . . 112.3(6) ? C3 C4 H6 . . 109.2 ? C5 C4 H6 . . 109.2 ? C3 C4 H45 . . 109.2 ? C5 C4 H45 . . 109.2 ? H6 C4 H45 . . 107.9 ? C14 O6 H6A . . 109.5 ? C6 C5 C33 . . 108.4(5) ? C6 C5 C18 . . 106.4(5) ? C33 C5 C18 . . 116.5(5) ? C6 C5 C4 . . 108.5(5) ? C33 C5 C4 . . 109.0(5) ? C18 C5 C4 . . 107.8(6) ? C7 C6 C32 . . 117.6(5) ? C7 C6 C5 . . 122.1(5) ? C32 C6 C5 . . 120.3(4) ? C6 C7 C23 . . 122.9(5) ? C6 C7 C8 . . 118.3(4) ? C23 C7 C8 . . 118.8(4) ? C16 O7 H49 . . 109.5 ? C7 C8 C25 . . 122.5(4) ? C7 C8 C9 . . 111.3(4) ? C25 C8 C9 . . 102.5(4) ? C7 C8 C24 . . 105.6(4) ? C25 C8 C24 . . 100.6(4) ? C9 C8 C24 . . 114.2(4) ? C2 O8 H48 . . 109.5 ? C31 C9 C8 . . 107.0(4) ? C31 C9 C30 . . 110.1(4) ? C8 C9 C30 . . 109.9(4) ? C31 C9 C10 . . 117.4(4) ? C8 C9 C10 . . 103.4(4) ? C30 C9 C10 . . 108.8(4) ? C11 C10 C26 . . 111.9(4) ? C11 C10 C9 . . 118.3(5) ? C26 C10 C9 . . 101.2(4) ? C11 C10 H20 . . 108.3 ? C26 C10 H20 . . 108.3 ? C9 C10 H20 . . 108.3 ? C29 C11 C10 . . 112.8(5) ? C29 C11 C12 . . 111.3(6) ? C10 C11 C12 . . 110.6(6) ? C29 C11 H21 . . 107.3 ? C10 C11 H21 . . 107.3 ? C12 C11 H21 . . 107.3 ? C13 C12 C11 . . 115.2(8) ? C13 C12 H31 . . 108.5 ? C11 C12 H31 . . 108.5 ? C13 C12 H22 . . 108.5 ? C11 C12 H22 . . 108.5 ? H31 C12 H22 . . 107.5 ? O2 C13 C12 . . 124.4(9) ? O2 C13 C14 . . 115.9(9) ? C12 C13 C14 . . 119.6(9) ? O6 C14 C13 . . 113.6(8) ? O6 C14 C15 . . 109.0(8) ? C13 C14 C15 . . 108.1(9) ? O6 C14 H30 . . 108.7 ? C13 C14 H30 . . 108.7 ? C15 C14 H30 . . 108.7 ? C28 C15 C16 . . 110.9(10) ? C28 C15 C14 . . 114.0(12) ? C16 C15 C14 . . 108.1(8) ? C28 C15 H29 . . 107.9 ? C16 C15 H29 . . 107.9 ? C14 C15 H29 . . 107.9 ? O3 C16 O7 . . 124.4(10) ? O3 C16 C15 . . 125.3(10) ? O7 C16 C15 . . 110.3(9) ? C22 C18 C5 . . 108.1(6) ? C22 C18 C19 . . 116.2(6) ? C5 C18 C19 . . 117.5(6) ? C22 C18 H41 . . 104.5 ? C5 C18 H41 . . 104.5 ? C19 C18 H41 . . 104.5 ? C20 C19 C21 . . 106.5(7) ? C20 C19 C2 . . 109.2(9) ? C21 C19 C2 . . 113.3(8) ? C20 C19 C18 . . 107.4(7) ? C21 C19 C18 . . 114.5(8) ? C2 C19 C18 . . 105.7(6) ? C19 C20 H7 . . 109.5 ? C19 C20 H8 . . 109.5 ? H7 C20 H8 . . 109.5 ? C19 C20 H9 . . 109.5 ? H7 C20 H9 . . 109.5 ? H8 C20 H9 . . 109.5 ? C19 C21 H11 . . 109.5 ? C19 C21 H12 . . 109.5 ? H11 C21 H12 . . 109.5 ? C19 C21 H10 . . 109.5 ? H11 C21 H10 . . 109.5 ? H12 C21 H10 . . 109.5 ? C23 C22 C18 . . 107.8(5) ? C23 C22 H13 . . 110.1 ? C18 C22 H13 . . 110.1 ? C23 C22 H14 . . 110.1 ? C18 C22 H14 . . 110.1 ? H13 C22 H14 . . 108.5 ? O1 C23 C22 . . 109.3(5) ? O1 C23 C7 . . 107.7(5) ? C22 C23 C7 . . 112.5(5) ? O1 C23 H40 . . 109.1 ? C22 C23 H40 . . 109.1 ? C7 C23 H40 . . 109.1 ? C8 C24 H15 . . 109.5 ? C8 C24 H17 . . 109.5 ? H15 C24 H17 . . 109.5 ? C8 C24 H16 . . 109.5 ? H15 C24 H16 . . 109.5 ? H17 C24 H16 . . 109.5 ? O5 C25 C26 . . 124.6(5) ? O5 C25 C8 . . 127.3(5) ? C26 C25 C8 . . 107.6(4) ? C25 C26 C10 . . 107.7(4) ? C25 C26 H19 . . 110.2 ? C10 C26 H19 . . 110.2 ? C25 C26 H18 . . 110.2 ? C10 C26 H18 . . 110.2 ? H19 C26 H18 . . 108.5 ? C15 C28 H28A . . 109.5 ? C15 C28 H28B . . 109.5 ? H28A C28 H28B . . 109.5 ? C15 C28 H28C . . 109.5 ? H28A C28 H28C . . 109.5 ? H28B C28 H28C . . 109.5 ? C11 C29 H34 . . 109.5 ? C11 C29 H33 . . 109.5 ? H34 C29 H33 . . 109.5 ? C11 C29 H32 . . 109.5 ? H34 C29 H32 . . 109.5 ? H33 C29 H32 . . 109.5 ? C9 C30 H37 . . 109.5 ? C9 C30 H36 . . 109.5 ? H37 C30 H36 . . 109.5 ? C9 C30 H35 . . 109.5 ? H37 C30 H35 . . 109.5 ? H36 C30 H35 . . 109.5 ? C32 C31 C9 . . 114.0(4) ? C32 C31 H39 . . 108.7 ? C9 C31 H39 . . 108.7 ? C32 C31 H38 . . 108.7 ? C9 C31 H38 . . 108.7 ? H39 C31 H38 . . 107.6 ? O4 C32 C6 . . 120.6(5) ? O4 C32 C31 . . 117.8(5) ? C6 C32 C31 . . 121.5(4) ? C5 C33 H43 . . 109.5 ? C5 C33 H44 . . 109.5 ? H43 C33 H44 . . 109.5 ? C5 C33 H42 . . 109.5 ? H43 C33 H42 . . 109.5 ? H44 C33 H42 . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C23 . 1.437(8) ? O1 H1 . 0.84 ? O2 C13 . 1.212(13) ? O3 C16 . 1.209(12) ? O4 C32 . 1.222(6) ? O5 C25 . 1.218(7) ? C2 O8 . 1.457(10) ? C2 C3 . 1.519(13) ? C2 C19 . 1.549(14) ? C2 H47 . 1.0 ? C3 C4 . 1.529(10) ? C3 H46 . 0.99 ? C3 H5 . 0.99 ? C4 C5 . 1.558(8) ? C4 H6 . 0.99 ? C4 H45 . 0.99 ? O6 C14 . 1.400(12) ? O6 H6A . 0.84 ? C5 C6 . 1.530(8) ? C5 C33 . 1.552(9) ? C5 C18 . 1.557(8) ? C6 C7 . 1.363(7) ? C6 C32 . 1.507(7) ? C7 C23 . 1.506(7) ? C7 C8 . 1.510(8) ? O7 C16 . 1.314(14) ? O7 H49 . 0.84 ? C8 C25 . 1.525(6) ? C8 C9 . 1.539(7) ? C8 C24 . 1.559(6) ? O8 H48 . 0.84 ? C9 C31 . 1.524(6) ? C9 C30 . 1.546(6) ? C9 C10 . 1.556(8) ? C10 C11 . 1.523(8) ? C10 C26 . 1.551(7) ? C10 H20 . 1.0 ? C11 C29 . 1.520(10) ? C11 C12 . 1.537(11) ? C11 H21 . 1.0 ? C12 C13 . 1.484(12) ? C12 H31 . 0.99 ? C12 H22 . 0.99 ? C13 C14 . 1.496(13) ? C14 C15 . 1.554(15) ? C14 H30 . 1.0 ? C15 C28 . 1.45(2) ? C15 C16 . 1.542(13) ? C15 H29 . 1.0 ? C18 C22 . 1.531(11) ? C18 C19 . 1.559(10) ? C18 H41 . 1.0 ? C19 C20 . 1.525(12) ? C19 C21 . 1.529(13) ? C20 H7 . 0.98 ? C20 H8 . 0.98 ? C20 H9 . 0.98 ? C21 H11 . 0.98 ? C21 H12 . 0.98 ? C21 H10 . 0.98 ? C22 C23 . 1.491(9) ? C22 H13 . 0.99 ? C22 H14 . 0.99 ? C23 H40 . 1.0 ? C24 H15 . 0.98 ? C24 H17 . 0.98 ? C24 H16 . 0.98 ? C25 C26 . 1.495(9) ? C26 H19 . 0.99 ? C26 H18 . 0.99 ? C28 H28A . 0.98 ? C28 H28B . 0.98 ? C28 H28C . 0.98 ? C29 H34 . 0.98 ? C29 H33 . 0.98 ? C29 H32 . 0.98 ? C30 H37 . 0.98 ? C30 H36 . 0.98 ? C30 H35 . 0.98 ? C31 C32 . 1.519(8) ? C31 H39 . 0.99 ? C31 H38 . 0.99 ? C33 H43 . 0.98 ? C33 H44 . 0.98 ? C33 H42 . 0.98 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O1 H1 O2 4_556 0.84 2.17 2.834(9) 135.8 ? O1 H1 O5 . 0.84 2.46 2.847(6) 108.8 ? O8 H48 O7 3_445 0.84 1.87 2.584(10) 142.3 ? C26 H18 O5 4_546 0.99 2.53 3.481(6) 160.1 ? C31 H38 O4 4_557 0.99 2.54 3.465(7) 156.2 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O8 C2 C3 C4 . . . . -175.2(7) ? C19 C2 C3 C4 . . . . 59.8(9) ? C2 C3 C4 C5 . . . . -57.2(9) ? C3 C4 C5 C6 . . . . 166.8(6) ? C3 C4 C5 C33 . . . . -75.3(8) ? C3 C4 C5 C18 . . . . 52.0(8) ? C33 C5 C6 C7 . . . . 111.5(6) ? C18 C5 C6 C7 . . . . -14.5(8) ? C4 C5 C6 C7 . . . . -130.2(6) ? C33 C5 C6 C32 . . . . -66.8(6) ? C18 C5 C6 C32 . . . . 167.2(5) ? C4 C5 C6 C32 . . . . 51.5(7) ? C32 C6 C7 C23 . . . . 163.3(5) ? C5 C6 C7 C23 . . . . -15.1(9) ? C32 C6 C7 C8 . . . . -18.1(8) ? C5 C6 C7 C8 . . . . 163.5(5) ? C6 C7 C8 C25 . . . . 172.8(5) ? C23 C7 C8 C25 . . . . -8.6(8) ? C6 C7 C8 C9 . . . . 51.1(6) ? C23 C7 C8 C9 . . . . -130.2(5) ? C6 C7 C8 C24 . . . . -73.3(6) ? C23 C7 C8 C24 . . . . 105.3(5) ? C7 C8 C9 C31 . . . . -62.4(5) ? C25 C8 C9 C31 . . . . 165.0(4) ? C24 C8 C9 C31 . . . . 57.1(5) ? C7 C8 C9 C30 . . . . 57.1(5) ? C25 C8 C9 C30 . . . . -75.6(5) ? C24 C8 C9 C30 . . . . 176.5(4) ? C7 C8 C9 C10 . . . . 173.1(4) ? C25 C8 C9 C10 . . . . 40.4(4) ? C24 C8 C9 C10 . . . . -67.4(5) ? C31 C9 C10 C11 . . . . 80.5(6) ? C8 C9 C10 C11 . . . . -162.0(4) ? C30 C9 C10 C11 . . . . -45.2(6) ? C31 C9 C10 C26 . . . . -156.9(4) ? C8 C9 C10 C26 . . . . -39.4(4) ? C30 C9 C10 C26 . . . . 77.4(5) ? C26 C10 C11 C29 . . . . -176.8(6) ? C9 C10 C11 C29 . . . . -59.7(7) ? C26 C10 C11 C12 . . . . 57.9(6) ? C9 C10 C11 C12 . . . . 174.9(5) ? C29 C11 C12 C13 . . . . 76.9(9) ? C10 C11 C12 C13 . . . . -156.9(7) ? C11 C12 C13 O2 . . . . 18.9(16) ? C11 C12 C13 C14 . . . . -160.9(9) ? O2 C13 C14 O6 . . . . 24.2(16) ? C12 C13 C14 O6 . . . . -155.9(11) ? O2 C13 C14 C15 . . . . -96.9(12) ? C12 C13 C14 C15 . . . . 83.0(13) ? O6 C14 C15 C28 . . . . -66.7(14) ? C13 C14 C15 C28 . . . . 57.2(13) ? O6 C14 C15 C16 . . . . 57.1(12) ? C13 C14 C15 C16 . . . . -179.0(9) ? C28 C15 C16 O3 . . . . 9.7(18) ? C14 C15 C16 O3 . . . . -116.0(12) ? C28 C15 C16 O7 . . . . -168.2(14) ? C14 C15 C16 O7 . . . . 66.2(12) ? C6 C5 C18 C22 . . . . 56.7(7) ? C33 C5 C18 C22 . . . . -64.3(7) ? C4 C5 C18 C22 . . . . 172.9(6) ? C6 C5 C18 C19 . . . . -169.5(6) ? C33 C5 C18 C19 . . . . 69.5(9) ? C4 C5 C18 C19 . . . . -53.3(8) ? O8 C2 C19 C20 . . . . 66.7(9) ? C3 C2 C19 C20 . . . . -170.5(7) ? O8 C2 C19 C21 . . . . -51.9(10) ? C3 C2 C19 C21 . . . . 71.0(9) ? O8 C2 C19 C18 . . . . -178.0(7) ? C3 C2 C19 C18 . . . . -55.2(9) ? C22 C18 C19 C20 . . . . -59.3(10) ? C5 C18 C19 C20 . . . . 170.5(8) ? C22 C18 C19 C21 . . . . 58.7(10) ? C5 C18 C19 C21 . . . . -71.4(9) ? C22 C18 C19 C2 . . . . -175.8(7) ? C5 C18 C19 C2 . . . . 54.0(9) ? C5 C18 C22 C23 . . . . -72.8(7) ? C19 C18 C22 C23 . . . . 152.7(7) ? C18 C22 C23 O1 . . . . 161.3(5) ? C18 C22 C23 C7 . . . . 41.7(8) ? C6 C7 C23 O1 . . . . -119.9(6) ? C8 C7 C23 O1 . . . . 61.5(6) ? C6 C7 C23 C22 . . . . 0.6(9) ? C8 C7 C23 C22 . . . . -177.9(6) ? C7 C8 C25 O5 . . . . 36.6(8) ? C9 C8 C25 O5 . . . . 162.3(5) ? C24 C8 C25 O5 . . . . -79.7(6) ? C7 C8 C25 C26 . . . . -151.2(5) ? C9 C8 C25 C26 . . . . -25.5(5) ? C24 C8 C25 C26 . . . . 92.5(5) ? O5 C25 C26 C10 . . . . 173.2(5) ? C8 C25 C26 C10 . . . . 0.8(5) ? C11 C10 C26 C25 . . . . 150.7(5) ? C9 C10 C26 C25 . . . . 23.8(5) ? C8 C9 C31 C32 . . . . 44.4(5) ? C30 C9 C31 C32 . . . . -74.9(6) ? C10 C9 C31 C32 . . . . 159.9(5) ? C7 C6 C32 O4 . . . . -176.2(5) ? C5 C6 C32 O4 . . . . 2.2(8) ? C7 C6 C32 C31 . . . . 0.1(8) ? C5 C6 C32 C31 . . . . 178.5(5) ? C9 C31 C32 O4 . . . . 161.2(5) ? C9 C31 C32 C6 . . . . -15.2(7) ?