#------------------------------------------------------------------------------ #$Date: 2019-12-28 03:50:15 +0200 (Sat, 28 Dec 2019) $ #$Revision: 246289 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/56/7125698.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_7125698 loop_ _publ_author_name 'Ruan, Qingfeng' 'Jiang, Shiqing' 'Zheng, Xiaoyun' 'Tang, Yuqian' 'Yang, Bao' 'Yi, Tao' 'Jin, Jing' 'Cui, Hui' 'Zhao, Zhongxiang' _publ_section_title ; Pseudoguaianelactones A--C: Three Unusual Sesquiterpenoids with Anti-inflammatory Activities from Lindera glauca by Inhibiting LPS-induced Expression of iNOS and COX-2 ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C9CC09159A _journal_year 2020 _chemical_compound_source 'Lindera glauca?Lindera?Lauraceae' _chemical_formula_moiety 'C15 H22 O3' _chemical_formula_sum 'C15 H22 O3' _chemical_formula_weight 250.32 _chemical_melting_point 413.1(10) _chemical_name_common 'Guaianelactone A' _chemical_name_systematic (1S,3aR,4R,7R,8aS)-4-hydroxy-1,4-dimethyl-9-methyleneoctahydro-1H-3a,7-(epoxyethano)azulen-10-one _chemical_properties_physical Efflorescent _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2019-08-04 deposited with the CCDC. 2019-12-23 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 119.0570(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 16.79540(10) _cell_length_b 10.61320(10) _cell_length_c 16.87830(10) _cell_measurement_temperature 100(2) _cell_volume 2629.93(4) _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0520 _diffrn_reflns_av_unetI/netI 0.0340 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 53491 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.121 _diffrn_reflns_theta_min 2.995 _exptl_absorpt_coefficient_mu 0.692 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.264 _exptl_crystal_description monoclinic _exptl_crystal_F_000 1088 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ethyl acetate/methanol (9:1)' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.191 _refine_diff_density_min -0.176 _refine_diff_density_rms 0.034 _refine_ls_abs_structure_details ; Flack x determined using 4608 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.07(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 693 _refine_ls_number_reflns 10381 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.0319 _refine_ls_R_factor_gt 0.0309 _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^)+(0.0462P)^2^+0.3345P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0791 _refine_ls_wR_factor_ref 0.0800 _reflns_Friedel_coverage 0.891 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.999 _reflns_number_gt 10096 _reflns_number_total 10381 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9cc09159a2.cif _cod_data_source_block zhaozhx_shj_181120 _cod_depositor_comments ; The following automatic conversions were performed: data item '_chemical_melting_point' value '412.15-414.15' was changed to '413.1(10)' -- the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 7125698 _shelx_shelxl_version_number 2016/6 _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 0.819 _shelx_estimated_absorpt_t_max 0.934 _shelx_res_file ; TITL zhaozhx_shj_181120_a.res in P2(1) zhaozhx_shj_181120.res created by SHELXL-2016/6 at 16:48:58 on 23-Nov-2018 REM Old TITL zhaozhx_SHJ_181120 in P2(1) REM SHELXT solution in P2(1) REM R1 0.099, Rweak 0.032, Alpha 0.007, Orientation as input REM Flack x = -0.134 ( 0.077 ) from Parsons' quotients REM Formula found by SHELXT: C56 O16 CELL 1.54184 16.7954 10.6132 16.8783 90 119.057 90 ZERR 8 0.0001 0.0001 0.0001 0 0.001 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H O UNIT 120 176 24 L.S. 20 PLAN 20 SIZE 0.3 0.2 0.1 TEMP -173.15(10) BOND $H LIST 6 fmap 2 htab conf acta SHEL 999 0.81 REM REM REM WGHT 0.046200 0.334500 FVAR 0.43868 O001 3 0.387926 0.643356 0.476345 11.00000 0.01706 0.01875 = 0.01644 -0.00198 0.00660 -0.00133 O002 3 0.336087 0.565281 0.341346 11.00000 0.02011 0.02294 = 0.02033 -0.00343 0.00774 0.00116 O003 3 0.502681 0.863963 0.153246 11.00000 0.02124 0.02417 = 0.02096 -0.00106 0.00948 -0.00483 O004 3 0.076178 0.109048 0.615843 11.00000 0.01948 0.01725 = 0.01837 -0.00122 0.01019 -0.00187 O005 3 0.105080 0.114022 0.099040 11.00000 0.01776 0.01663 = 0.01666 -0.00026 0.00855 -0.00199 O006 3 0.404925 0.786919 0.022380 11.00000 0.01826 0.01730 = 0.01917 -0.00021 0.00949 -0.00118 O007 3 0.508885 0.916527 0.614165 11.00000 0.02084 0.02455 = 0.02131 -0.00788 0.01008 -0.00778 AFIX 147 H007 2 0.553988 0.958801 0.620762 11.00000 -1.50000 AFIX 0 O008 3 0.093090 0.395351 -0.030625 11.00000 0.01815 0.02389 = 0.02235 0.00907 0.00801 0.00174 AFIX 147 H008 2 0.048547 0.434902 -0.071051 11.00000 -1.50000 AFIX 0 O009 3 0.115222 0.381949 0.508224 11.00000 0.02349 0.02610 = 0.02282 0.00571 0.01040 -0.00449 AFIX 147 H009 2 0.082270 0.425661 0.462302 11.00000 -1.50000 AFIX 0 O00A 3 0.047345 0.035995 0.178574 11.00000 0.03319 0.02736 = 0.02402 -0.00345 0.01689 -0.01202 O00B 3 -0.022893 0.029274 0.649095 11.00000 0.04537 0.03175 = 0.03818 -0.01386 0.03053 -0.01878 O00C 3 0.387176 0.497299 -0.101800 11.00000 0.01972 0.03410 = 0.04269 -0.02024 0.01426 -0.00253 AFIX 147 H00C 2 0.424769 0.458455 -0.112109 11.00000 -1.50000 AFIX 0 C00D 1 0.334468 0.653896 0.386094 11.00000 0.01280 0.02058 = 0.01754 -0.00048 0.00729 -0.00259 C00E 1 0.447223 0.781164 0.113448 11.00000 0.01519 0.01997 = 0.02016 -0.00030 0.01040 0.00168 C00F 1 0.090788 0.122286 0.170546 11.00000 0.01687 0.02018 = 0.01761 0.00196 0.00759 0.00021 C00G 1 0.234375 0.253885 0.118555 11.00000 0.01421 0.01686 = 0.01830 0.00147 0.00710 0.00068 AFIX 13 H00G 2 0.239296 0.340406 0.097866 11.00000 -1.20000 AFIX 0 C00H 1 0.475974 0.840668 0.533845 11.00000 0.01705 0.01992 = 0.01771 -0.00263 0.00733 -0.00339 C00I 1 0.062960 0.318754 0.019817 11.00000 0.01455 0.01906 = 0.01778 0.00228 0.00666 0.00022 C00J 1 0.025800 0.118422 0.657603 11.00000 0.02127 0.02390 = 0.01869 -0.00103 0.01027 -0.00296 C00K 1 0.274776 0.765843 0.341771 11.00000 0.01324 0.02060 = 0.01995 -0.00132 0.00618 -0.00108 C00L 1 0.272597 0.632692 -0.052094 11.00000 0.01692 0.01926 = 0.02778 -0.00186 0.01118 -0.00079 AFIX 13 H00L 2 0.269247 0.542373 -0.070336 11.00000 -1.20000 AFIX 0 C00M 1 0.256660 0.865382 0.395508 11.00000 0.01750 0.02278 = 0.02136 -0.00116 0.00713 0.00379 AFIX 13 H00M 2 0.196497 0.904434 0.353445 11.00000 -1.20000 AFIX 0 C00N 1 0.058817 0.305932 0.530939 11.00000 0.01806 0.01978 = 0.01824 0.00232 0.00813 -0.00068 C00O 1 0.128106 0.226898 0.238816 11.00000 0.02292 0.02120 = 0.01849 -0.00160 0.00985 -0.00331 C00P 1 0.424353 0.924243 0.450022 11.00000 0.02078 0.01924 = 0.02203 -0.00049 0.01019 -0.00363 AFIX 23 H00A 2 0.462565 0.999314 0.458130 11.00000 -1.20000 H00B 2 0.419788 0.877229 0.397311 11.00000 -1.20000 AFIX 0 C00Q 1 0.127150 0.206366 0.596242 11.00000 0.01634 0.01753 = 0.01868 -0.00023 0.00913 -0.00130 C00R 1 0.029516 0.230639 0.713833 11.00000 0.01981 0.02147 = 0.01608 -0.00035 0.00775 0.00030 C00S 1 0.355828 0.581618 0.116800 11.00000 0.02249 0.02658 = 0.02936 0.00605 0.01448 -0.00459 AFIX 13 H00S 2 0.338023 0.547790 0.161280 11.00000 -1.20000 AFIX 0 C00T 1 0.207899 0.261901 0.682464 11.00000 0.01644 0.02083 = 0.01907 -0.00158 0.00716 -0.00161 AFIX 13 H00T 2 0.218485 0.348360 0.665905 11.00000 -1.20000 AFIX 0 C00U 1 0.293956 0.168041 0.094650 11.00000 0.01616 0.01953 = 0.02878 -0.00067 0.01272 0.00076 AFIX 13 H00U 2 0.352839 0.211265 0.110936 11.00000 -1.20000 AFIX 0 C00V 1 0.235333 0.161847 -0.008363 11.00000 0.02522 0.02414 = 0.02602 -0.00407 0.01728 -0.00265 AFIX 23 H00D 2 0.254561 0.091550 -0.033809 11.00000 -1.20000 H00E 2 0.238580 0.241714 -0.036966 11.00000 -1.20000 AFIX 0 C00W 1 0.135123 0.211212 0.056281 11.00000 0.01471 0.01775 = 0.01557 0.00259 0.00715 -0.00106 C00X 1 0.101110 0.332807 0.741242 11.00000 0.02057 0.02164 = 0.01875 -0.00498 0.00997 -0.00202 AFIX 13 H00X 2 0.107475 0.372190 0.797857 11.00000 -1.20000 AFIX 0 C00Y 1 -0.032748 0.266796 -0.042219 11.00000 0.01463 0.02559 = 0.02016 0.00051 0.00503 -0.00037 AFIX 137 H00F 2 -0.076583 0.336419 -0.064270 11.00000 -1.50000 H00H 2 -0.049310 0.207341 -0.008199 11.00000 -1.50000 H00I 2 -0.033542 0.223406 -0.093851 11.00000 -1.50000 AFIX 0 C00Z 1 0.194532 0.324459 0.239714 11.00000 0.01892 0.01985 = 0.01689 -0.00417 0.00719 -0.00446 AFIX 13 H00Z 2 0.228348 0.358314 0.302875 11.00000 -1.20000 AFIX 0 C010 1 0.423994 0.686037 0.164510 11.00000 0.01821 0.02590 = 0.02627 0.00455 0.01290 0.00048 C011 1 0.361995 0.685674 -0.045599 11.00000 0.01630 0.01968 = 0.02192 -0.00525 0.00957 -0.00388 C012 1 0.556539 0.782584 0.527943 11.00000 0.01713 0.02549 = 0.02328 -0.00191 0.01001 -0.00202 AFIX 137 H01A 2 0.591734 0.849573 0.519270 11.00000 -1.50000 H01B 2 0.533708 0.724055 0.476630 11.00000 -1.50000 H01C 2 0.595658 0.737005 0.584159 11.00000 -1.50000 AFIX 0 C013 1 -0.017803 0.245501 0.445263 11.00000 0.02092 0.02603 = 0.01870 0.00124 0.00666 -0.00109 AFIX 137 H3AA 2 -0.057743 0.311536 0.404980 11.00000 -1.50000 H 2 -0.053194 0.188747 0.462069 11.00000 -1.50000 HA 2 0.008557 0.197596 0.413978 11.00000 -1.50000 AFIX 0 C014 1 0.139079 0.139724 -0.022124 11.00000 0.01941 0.02305 = 0.01723 -0.00137 0.00847 -0.00028 AFIX 23 H2BA 2 0.127900 0.048624 -0.019503 11.00000 -1.20000 HB 2 0.092681 0.173005 -0.081610 11.00000 -1.20000 AFIX 0 C015 1 -0.035274 0.236964 0.737340 11.00000 0.02380 0.02858 = 0.02161 -0.00021 0.01209 0.00019 C016 1 0.417634 0.738885 0.549059 11.00000 0.01640 0.01909 = 0.01532 -0.00332 0.00603 -0.00305 C017 1 0.239108 0.774783 0.252342 11.00000 0.01978 0.02631 = 0.02148 0.00035 0.00730 0.00063 C018 1 0.335540 0.715671 0.636801 11.00000 0.02762 0.02775 = 0.02471 -0.00349 0.01687 -0.00433 AFIX 13 H018 2 0.309267 0.768334 0.667593 11.00000 -1.20000 AFIX 0 C019 1 0.338266 0.793200 0.560493 11.00000 0.01901 0.02156 = 0.02116 -0.00268 0.01104 -0.00213 AFIX 13 H019 2 0.357254 0.880252 0.585200 11.00000 -1.20000 AFIX 0 C01A 1 0.434776 0.582580 -0.027878 11.00000 0.01658 0.02300 = 0.03050 -0.00890 0.01180 -0.00284 C01B 1 0.194466 0.277510 0.764695 11.00000 0.01884 0.02476 = 0.01803 -0.00226 0.00696 -0.00154 AFIX 23 H5AA 2 0.242750 0.333429 0.809010 11.00000 -1.20000 HC 2 0.201203 0.194333 0.793847 11.00000 -1.20000 AFIX 0 C01C 1 0.518901 0.636944 -0.028888 11.00000 0.01822 0.03540 = 0.03088 -0.00701 0.01354 -0.00150 AFIX 137 H01Q 2 0.563565 0.569720 -0.015966 11.00000 -1.50000 H01R 2 0.545982 0.702846 0.017354 11.00000 -1.50000 H01S 2 0.500902 0.672999 -0.088696 11.00000 -1.50000 AFIX 0 C01D 1 0.474707 0.662020 0.637057 11.00000 0.01962 0.02514 = 0.01748 0.00064 0.00744 -0.00212 AFIX 23 H01F 2 0.468477 0.570595 0.623746 11.00000 -1.20000 H01G 2 0.539906 0.685058 0.664794 11.00000 -1.20000 AFIX 0 C01E 1 0.012692 0.389171 0.571566 11.00000 0.01941 0.01904 = 0.02321 0.00249 0.00826 0.00354 AFIX 23 H6AA 2 -0.013006 0.463462 0.531605 11.00000 -1.20000 HD 2 -0.039297 0.341055 0.568348 11.00000 -1.20000 AFIX 0 C01F 1 0.328725 0.970936 0.424756 11.00000 0.02401 0.01915 = 0.02325 0.00066 0.01003 0.00158 AFIX 23 H01H 2 0.309060 1.032486 0.374633 11.00000 -1.20000 H01I 2 0.331408 1.015598 0.477495 11.00000 -1.20000 AFIX 0 C01G 1 0.247788 0.807387 0.474131 11.00000 0.01682 0.02684 = 0.02493 -0.00438 0.01056 -0.00010 AFIX 23 H01J 2 0.207089 0.861073 0.486827 11.00000 -1.20000 H01K 2 0.218924 0.723423 0.455433 11.00000 -1.20000 AFIX 0 C01H 1 0.265250 0.265131 0.218985 11.00000 0.01426 0.02003 = 0.01837 0.00076 0.00422 -0.00092 AFIX 23 H3BA 2 0.321505 0.316486 0.247964 11.00000 -1.20000 HE 2 0.280477 0.180065 0.246439 11.00000 -1.20000 AFIX 0 C01I 1 0.291993 0.182724 0.699554 11.00000 0.01533 0.03079 = 0.02686 -0.00422 0.00722 0.00003 AFIX 13 H7AA 2 0.348816 0.233035 0.735165 11.00000 -1.20000 AFIX 0 C01J 1 0.056751 0.400147 0.091889 11.00000 0.01677 0.01970 = 0.02434 -0.00071 0.00966 0.00172 AFIX 23 H4BA 2 0.024543 0.478861 0.061980 11.00000 -1.20000 HF 2 0.017639 0.354879 0.111361 11.00000 -1.20000 AFIX 0 C01K 1 0.437115 0.695076 0.700950 11.00000 0.03035 0.02997 = 0.01765 -0.00079 0.01116 -0.00259 AFIX 23 H01L 2 0.447120 0.625234 0.743680 11.00000 -1.20000 H01M 2 0.466028 0.772445 0.735925 11.00000 -1.20000 AFIX 0 C01L 1 0.330368 0.753771 -0.137089 11.00000 0.02064 0.03069 = 0.02050 -0.00225 0.00931 -0.00329 AFIX 23 H01T 2 0.334375 0.846270 -0.128424 11.00000 -1.20000 H01U 2 0.368809 0.728851 -0.164083 11.00000 -1.20000 AFIX 0 C01M 1 0.144048 0.437060 0.177054 11.00000 0.02043 0.01704 = 0.02350 -0.00308 0.01060 -0.00147 AFIX 23 H5BA 2 0.128982 0.499028 0.211610 11.00000 -1.20000 HG 2 0.185479 0.478786 0.158956 11.00000 -1.20000 AFIX 0 C01N 1 0.068873 0.437468 0.668590 11.00000 0.02586 0.01777 = 0.02789 -0.00231 0.01367 0.00072 AFIX 23 H8AA 2 0.031872 0.498972 0.680856 11.00000 -1.20000 HH 2 0.122918 0.482469 0.673980 11.00000 -1.20000 AFIX 0 C01O 1 0.173024 0.131636 0.550007 11.00000 0.02024 0.02564 = 0.02113 -0.00304 0.01165 0.00064 AFIX 23 H9AA 2 0.164047 0.039929 0.553026 11.00000 -1.20000 HI 2 0.146803 0.156469 0.485601 11.00000 -1.20000 AFIX 0 C01P 1 0.268555 0.632342 0.036008 11.00000 0.01734 0.02571 = 0.03008 0.00143 0.01342 -0.00206 AFIX 23 H01V 2 0.216353 0.580025 0.027996 11.00000 -1.20000 H01W 2 0.257740 0.719405 0.049618 11.00000 -1.20000 AFIX 0 C01Q 1 0.231650 0.713612 -0.198327 11.00000 0.02220 0.03738 = 0.02422 -0.00370 0.00753 -0.00381 AFIX 23 H01X 2 0.228623 0.632600 -0.228746 11.00000 -1.20000 H01Y 2 0.197872 0.778392 -0.244948 11.00000 -1.20000 AFIX 0 C01R 1 0.312833 0.036952 0.137430 11.00000 0.02278 0.02162 = 0.03328 0.00191 0.01233 0.00604 AFIX 137 H6BA 2 0.351350 0.044401 0.203234 11.00000 -1.50000 HJ 2 0.344137 -0.014172 0.112604 11.00000 -1.50000 HK 2 0.255119 -0.003441 0.123886 11.00000 -1.50000 AFIX 0 C01S 1 0.468899 0.512197 0.062353 11.00000 0.01768 0.01924 = 0.04075 -0.00197 0.01165 0.00182 AFIX 23 H01Z 2 0.500985 0.435528 0.059495 11.00000 -1.20000 HL 2 0.514844 0.566345 0.110710 11.00000 -1.20000 AFIX 0 C01T 1 0.193342 0.700099 -0.133090 11.00000 0.01604 0.02824 = 0.02854 -0.00179 0.00722 -0.00161 AFIX 13 H01 2 0.138679 0.643906 -0.160486 11.00000 -1.20000 AFIX 0 C01U 1 0.299791 0.056441 0.746227 11.00000 0.02543 0.03248 = 0.03031 0.00191 0.00722 0.01004 AFIX 137 H0BA 2 0.314576 0.071107 0.809237 11.00000 -1.50000 HM 2 0.348046 0.005972 0.745008 11.00000 -1.50000 HN 2 0.241751 0.011235 0.714376 11.00000 -1.50000 AFIX 0 C01V 1 0.274526 0.164862 0.602561 11.00000 0.02017 0.03506 = 0.03196 -0.00665 0.01550 -0.00060 AFIX 23 H1BA 2 0.312312 0.095763 0.599093 11.00000 -1.20000 HO 2 0.287455 0.243211 0.579030 11.00000 -1.20000 AFIX 0 C01W 1 0.466046 0.698846 0.254022 11.00000 0.02990 0.04357 = 0.02616 0.00422 0.01534 -0.00733 C01X 1 0.400173 0.471704 0.092376 11.00000 0.02516 0.01956 = 0.04022 0.00698 0.01246 -0.00067 AFIX 23 H1AA 2 0.431359 0.415871 0.145815 11.00000 -1.20000 HP 2 0.351477 0.421895 0.043048 11.00000 -1.20000 AFIX 0 C01Y 1 0.283695 0.591749 0.606313 11.00000 0.03333 0.03378 = 0.03608 -0.00015 0.01997 -0.01088 AFIX 137 H01N 2 0.218852 0.608978 0.566454 11.00000 -1.50000 H01O 2 0.291450 0.544436 0.659464 11.00000 -1.50000 H01P 2 0.307407 0.542057 0.573394 11.00000 -1.50000 AFIX 0 C01Z 1 0.167383 0.828168 -0.110536 11.00000 0.02521 0.03180 = 0.04096 0.00278 0.01388 0.00792 AFIX 137 H2AA 2 0.143498 0.816344 -0.068373 11.00000 -1.50000 HQ 2 0.120679 0.867730 -0.166304 11.00000 -1.50000 HR 2 0.221355 0.882412 -0.082493 11.00000 -1.50000 AFIX 0 C020 1 0.099618 0.229438 0.299798 11.00000 0.05264 0.03887 = 0.03538 -0.01501 0.03192 -0.02124 H01D 2 0.251418 0.712273 0.217140 11.00000 0.02936 H0AA 2 0.509114 0.765238 0.284029 11.00000 0.02955 H01E 2 0.200673 0.848117 0.220767 11.00000 0.02908 H4AA 2 -0.081153 0.172875 0.721258 11.00000 0.02992 HS 2 0.455291 0.638172 0.292399 11.00000 0.04004 HT 2 -0.035810 0.305469 0.774144 11.00000 0.03429 H02A 2 0.123195 0.292687 0.349169 11.00000 0.04683 H02B 2 0.058090 0.169342 0.298036 11.00000 0.04511 HKLF 4 REM zhaozhx_shj_181120_a.res in P2(1) REM R1 = 0.0309 for 10096 Fo > 4sig(Fo) and 0.0319 for all 10381 data REM 693 parameters refined using 1 restraints END WGHT 0.0462 0.3344 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, y+1/2, -z+1 HTAB O007 O002_$1 EQIV $2 -x, y+1/2, -z HTAB O008 O00A_$2 EQIV $3 -x, y+1/2, -z+1 HTAB O009 O00B_$3 EQIV $4 -x+1, y-1/2, -z HTAB O00C O003_$4 REM Highest difference peak 0.191, deepest hole -0.176, 1-sigma level 0.034 Q1 1 0.1838 0.2379 0.0902 11.00000 0.05 0.19 Q2 1 0.0374 0.3416 0.5557 11.00000 0.05 0.19 Q3 1 0.4442 0.7909 0.5363 11.00000 0.05 0.19 Q4 1 0.1278 0.1775 0.0131 11.00000 0.05 0.18 Q5 1 0.1055 0.4218 0.1372 11.00000 0.05 0.17 Q6 1 0.0370 0.1803 0.6901 11.00000 0.05 0.17 Q7 1 0.1939 0.2593 0.7215 11.00000 0.05 0.17 Q8 1 0.2485 0.2569 0.1661 11.00000 0.05 0.16 Q9 1 0.0937 0.2584 0.5657 11.00000 0.05 0.16 Q10 1 0.3144 0.6622 -0.0488 11.00000 0.05 0.16 Q11 1 0.3751 0.5318 0.0981 11.00000 0.05 0.15 Q12 1 0.2708 0.6453 -0.0139 11.00000 0.05 0.15 Q13 1 0.3698 0.7645 0.5500 11.00000 0.05 0.15 Q14 1 0.4450 0.8761 0.4902 11.00000 0.05 0.15 Q15 1 0.4346 0.7281 0.1386 11.00000 0.05 0.15 Q16 1 0.2547 0.2258 0.6979 11.00000 0.05 0.15 Q17 1 0.0646 0.3610 0.0609 11.00000 0.05 0.15 Q18 1 0.2678 0.8130 0.3698 11.00000 0.05 0.15 Q19 1 0.1496 0.1763 0.5679 11.00000 0.05 0.15 Q20 1 0.0208 0.2684 0.4905 11.00000 0.05 0.14 ; _shelx_res_checksum 76165 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 O001 O 0.38793(8) 0.64336(13) 0.47634(8) 0.0181(3) Uani 1 1 d . . O002 O 0.33609(9) 0.56528(13) 0.34135(9) 0.0220(3) Uani 1 1 d . . O003 O 0.50268(9) 0.86396(14) 0.15325(9) 0.0224(3) Uani 1 1 d . . O004 O 0.07618(8) 0.10905(12) 0.61584(8) 0.0179(3) Uani 1 1 d . . O005 O 0.10508(8) 0.11402(12) 0.09904(8) 0.0169(2) Uani 1 1 d . . O006 O 0.40492(8) 0.78692(13) 0.02238(8) 0.0181(3) Uani 1 1 d . . O007 O 0.50889(9) 0.91653(14) 0.61417(9) 0.0223(3) Uani 1 1 d . . H007 H 0.553988 0.958801 0.620762 0.033 Uiso 1 1 calc R U O008 O 0.09309(9) 0.39535(14) -0.03063(9) 0.0222(3) Uani 1 1 d . . H008 H 0.048547 0.434902 -0.071051 0.033 Uiso 1 1 calc R U O009 O 0.11522(9) 0.38195(14) 0.50822(9) 0.0245(3) Uani 1 1 d . . H009 H 0.082270 0.425661 0.462302 0.037 Uiso 1 1 calc R U O00A O 0.04734(10) 0.03600(15) 0.17857(9) 0.0269(3) Uani 1 1 d . . O00B O -0.02289(12) 0.02927(16) 0.64909(11) 0.0341(4) Uani 1 1 d . . O00C O 0.38718(10) 0.49730(16) -0.10180(11) 0.0325(4) Uani 1 1 d . . H00C H 0.424769 0.458455 -0.112109 0.049 Uiso 1 1 calc R U C00D C 0.33447(11) 0.65390(18) 0.38609(12) 0.0170(3) Uani 1 1 d . . C00E C 0.44722(12) 0.78116(18) 0.11345(12) 0.0177(3) Uani 1 1 d . . C00F C 0.09079(12) 0.12229(19) 0.17055(12) 0.0185(4) Uani 1 1 d . . C00G C 0.23438(11) 0.25389(17) 0.11855(12) 0.0168(3) Uani 1 1 d . . H00G H 0.239296 0.340406 0.097866 0.020 Uiso 1 1 calc R U C00H C 0.47597(12) 0.84067(18) 0.53385(12) 0.0187(4) Uani 1 1 d . . C00I C 0.06296(12) 0.31875(18) 0.01982(12) 0.0176(4) Uani 1 1 d . . C00J C 0.02580(13) 0.1184(2) 0.65760(12) 0.0210(4) Uani 1 1 d . . C00K C 0.27478(12) 0.76584(18) 0.34177(12) 0.0187(4) Uani 1 1 d . . C00L C 0.27260(12) 0.63269(19) -0.05209(13) 0.0212(4) Uani 1 1 d . . H00L H 0.269247 0.542373 -0.070336 0.025 Uiso 1 1 calc R U C00M C 0.25666(12) 0.86538(19) 0.39551(12) 0.0215(4) Uani 1 1 d . . H00M H 0.196497 0.904434 0.353445 0.026 Uiso 1 1 calc R U C00N C 0.05882(12) 0.30593(18) 0.53094(12) 0.0190(4) Uani 1 1 d . . C00O C 0.12811(13) 0.22690(19) 0.23882(12) 0.0210(4) Uani 1 1 d . . C00P C 0.42435(13) 0.92424(19) 0.45002(13) 0.0208(4) Uani 1 1 d . . H00A H 0.462565 0.999314 0.458130 0.025 Uiso 1 1 calc R U H00B H 0.419788 0.877229 0.397311 0.025 Uiso 1 1 calc R U C00Q C 0.12715(12) 0.20637(18) 0.59624(12) 0.0173(3) Uani 1 1 d . . C00R C 0.02952(12) 0.23064(19) 0.71383(12) 0.0195(4) Uani 1 1 d . . C00S C 0.35583(14) 0.5816(2) 0.11680(14) 0.0253(4) Uani 1 1 d . . H00S H 0.338023 0.547790 0.161280 0.030 Uiso 1 1 calc R U C00T C 0.20790(12) 0.26190(18) 0.68246(12) 0.0194(4) Uani 1 1 d . . H00T H 0.218485 0.348360 0.665905 0.023 Uiso 1 1 calc R U C00U C 0.29396(12) 0.16804(18) 0.09465(13) 0.0207(4) Uani 1 1 d . . H00U H 0.352839 0.211265 0.110936 0.025 Uiso 1 1 calc R U C00V C 0.23533(13) 0.1618(2) -0.00836(13) 0.0231(4) Uani 1 1 d . . H00D H 0.254561 0.091550 -0.033809 0.028 Uiso 1 1 calc R U H00E H 0.238580 0.241714 -0.036966 0.028 Uiso 1 1 calc R U C00W C 0.13512(11) 0.21121(18) 0.05628(11) 0.0161(3) Uani 1 1 d . . C00X C 0.10111(12) 0.33281(19) 0.74124(12) 0.0201(4) Uani 1 1 d . . H00X H 0.107475 0.372190 0.797857 0.024 Uiso 1 1 calc R U C00Y C -0.03275(12) 0.2668(2) -0.04222(13) 0.0216(4) Uani 1 1 d . . H00F H -0.076583 0.336419 -0.064270 0.032 Uiso 1 1 calc R U H00H H -0.049310 0.207341 -0.008199 0.032 Uiso 1 1 calc R U H00I H -0.033542 0.223406 -0.093851 0.032 Uiso 1 1 calc R U C00Z C 0.19453(12) 0.32446(18) 0.23971(12) 0.0192(4) Uani 1 1 d . . H00Z H 0.228348 0.358314 0.302875 0.023 Uiso 1 1 calc R U C010 C 0.42399(13) 0.6860(2) 0.16451(13) 0.0226(4) Uani 1 1 d . . C011 C 0.36200(12) 0.68567(18) -0.04560(12) 0.0192(4) Uani 1 1 d . . C012 C 0.55654(12) 0.7826(2) 0.52794(13) 0.0219(4) Uani 1 1 d . . H01A H 0.591734 0.849573 0.519270 0.033 Uiso 1 1 calc R U H01B H 0.533708 0.724055 0.476630 0.033 Uiso 1 1 calc R U H01C H 0.595658 0.737005 0.584159 0.033 Uiso 1 1 calc R U C013 C -0.01780(13) 0.2455(2) 0.44526(13) 0.0231(4) Uani 1 1 d . . H3AA H -0.057743 0.311536 0.404980 0.035 Uiso 1 1 calc R U H H -0.053194 0.188747 0.462069 0.035 Uiso 1 1 calc R U HA H 0.008557 0.197596 0.413978 0.035 Uiso 1 1 calc R U C014 C 0.13908(12) 0.13972(19) -0.02212(12) 0.0201(4) Uani 1 1 d . . H2BA H 0.127900 0.048624 -0.019503 0.024 Uiso 1 1 calc R U HB H 0.092681 0.173005 -0.081610 0.024 Uiso 1 1 calc R U C015 C -0.03527(14) 0.2370(2) 0.73734(13) 0.0242(4) Uani 1 1 d . . C016 C 0.41763(12) 0.73889(18) 0.54906(11) 0.0176(4) Uani 1 1 d . . C017 C 0.23911(13) 0.7748(2) 0.25234(13) 0.0237(4) Uani 1 1 d . . C018 C 0.33554(14) 0.7157(2) 0.63680(13) 0.0249(4) Uani 1 1 d . . H018 H 0.309267 0.768334 0.667593 0.030 Uiso 1 1 calc R U C019 C 0.33827(12) 0.79320(19) 0.56049(12) 0.0200(4) Uani 1 1 d . . H019 H 0.357254 0.880252 0.585200 0.024 Uiso 1 1 calc R U C01A C 0.43478(13) 0.58258(19) -0.02788(14) 0.0232(4) Uani 1 1 d . . C01B C 0.19447(12) 0.2775(2) 0.76470(12) 0.0214(4) Uani 1 1 d . . H5AA H 0.242750 0.333429 0.809010 0.026 Uiso 1 1 calc R U HC H 0.201203 0.194333 0.793847 0.026 Uiso 1 1 calc R U C01C C 0.51890(13) 0.6369(2) -0.02889(14) 0.0275(4) Uani 1 1 d . . H01Q H 0.563565 0.569720 -0.015966 0.041 Uiso 1 1 calc R U H01R H 0.545982 0.702846 0.017354 0.041 Uiso 1 1 calc R U H01S H 0.500902 0.672999 -0.088696 0.041 Uiso 1 1 calc R U C01D C 0.47471(12) 0.66202(19) 0.63706(12) 0.0214(4) Uani 1 1 d . . H01F H 0.468477 0.570595 0.623746 0.026 Uiso 1 1 calc R U H01G H 0.539906 0.685058 0.664794 0.026 Uiso 1 1 calc R U C01E C 0.01269(13) 0.38917(19) 0.57157(13) 0.0214(4) Uani 1 1 d . . H6AA H -0.013006 0.463462 0.531605 0.026 Uiso 1 1 calc R U HD H -0.039297 0.341055 0.568348 0.026 Uiso 1 1 calc R U C01F C 0.32872(13) 0.97094(19) 0.42476(13) 0.0227(4) Uani 1 1 d . . H01H H 0.309060 1.032486 0.374633 0.027 Uiso 1 1 calc R U H01I H 0.331408 1.015598 0.477495 0.027 Uiso 1 1 calc R U C01G C 0.24779(12) 0.8074(2) 0.47413(13) 0.0227(4) Uani 1 1 d . . H01J H 0.207089 0.861073 0.486827 0.027 Uiso 1 1 calc R U H01K H 0.218924 0.723423 0.455433 0.027 Uiso 1 1 calc R U C01H C 0.26525(12) 0.26513(18) 0.21899(12) 0.0191(4) Uani 1 1 d . . H3BA H 0.321505 0.316486 0.247964 0.023 Uiso 1 1 calc R U HE H 0.280477 0.180065 0.246439 0.023 Uiso 1 1 calc R U C01I C 0.29199(13) 0.1827(2) 0.69955(13) 0.0256(4) Uani 1 1 d . . H7AA H 0.348816 0.233035 0.735165 0.031 Uiso 1 1 calc R U C01J C 0.05675(12) 0.40015(19) 0.09189(13) 0.0204(4) Uani 1 1 d . . H4BA H 0.024543 0.478861 0.061980 0.024 Uiso 1 1 calc R U HF H 0.017639 0.354879 0.111361 0.024 Uiso 1 1 calc R U C01K C 0.43712(14) 0.6951(2) 0.70095(13) 0.0262(4) Uani 1 1 d . . H01L H 0.447120 0.625234 0.743680 0.031 Uiso 1 1 calc R U H01M H 0.466028 0.772445 0.735925 0.031 Uiso 1 1 calc R U C01L C 0.33037(13) 0.7538(2) -0.13709(12) 0.0242(4) Uani 1 1 d . . H01T H 0.334375 0.846270 -0.128424 0.029 Uiso 1 1 calc R U H01U H 0.368809 0.728851 -0.164083 0.029 Uiso 1 1 calc R U C01M C 0.14405(13) 0.43706(18) 0.17705(13) 0.0204(4) Uani 1 1 d . . H5BA H 0.128982 0.499028 0.211610 0.024 Uiso 1 1 calc R U HG H 0.185479 0.478786 0.158956 0.024 Uiso 1 1 calc R U C01N C 0.06887(14) 0.43747(19) 0.66859(13) 0.0236(4) Uani 1 1 d . . H8AA H 0.031872 0.498972 0.680856 0.028 Uiso 1 1 calc R U HH H 0.122918 0.482469 0.673980 0.028 Uiso 1 1 calc R U C01O C 0.17302(12) 0.1316(2) 0.55001(12) 0.0217(4) Uani 1 1 d . . H9AA H 0.164047 0.039929 0.553026 0.026 Uiso 1 1 calc R U HI H 0.146803 0.156469 0.485601 0.026 Uiso 1 1 calc R U C01P C 0.26856(12) 0.6323(2) 0.03601(13) 0.0236(4) Uani 1 1 d . . H01V H 0.216353 0.580025 0.027996 0.028 Uiso 1 1 calc R U H01W H 0.257740 0.719405 0.049618 0.028 Uiso 1 1 calc R U C01Q C 0.23165(14) 0.7136(2) -0.19833(14) 0.0295(4) Uani 1 1 d . . H01X H 0.228623 0.632600 -0.228746 0.035 Uiso 1 1 calc R U H01Y H 0.197872 0.778392 -0.244948 0.035 Uiso 1 1 calc R U C01R C 0.31283(14) 0.0370(2) 0.13743(14) 0.0264(4) Uani 1 1 d . . H6BA H 0.351350 0.044401 0.203234 0.040 Uiso 1 1 calc R U HJ H 0.344137 -0.014172 0.112604 0.040 Uiso 1 1 calc R U HK H 0.255119 -0.003441 0.123886 0.040 Uiso 1 1 calc R U C01S C 0.46890(13) 0.5122(2) 0.06235(15) 0.0270(4) Uani 1 1 d . . H01Z H 0.500985 0.435528 0.059495 0.032 Uiso 1 1 calc R U HL H 0.514844 0.566345 0.110710 0.032 Uiso 1 1 calc R U C01T C 0.19334(13) 0.7001(2) -0.13309(14) 0.0258(4) Uani 1 1 d . . H01 H 0.138679 0.643906 -0.160486 0.031 Uiso 1 1 calc R U C01U C 0.29979(15) 0.0564(2) 0.74623(15) 0.0321(5) Uani 1 1 d . . H0BA H 0.314576 0.071107 0.809237 0.048 Uiso 1 1 calc R U HM H 0.348046 0.005972 0.745008 0.048 Uiso 1 1 calc R U HN H 0.241751 0.011235 0.714376 0.048 Uiso 1 1 calc R U C01V C 0.27453(13) 0.1649(2) 0.60256(14) 0.0279(4) Uani 1 1 d . . H1BA H 0.312312 0.095763 0.599093 0.033 Uiso 1 1 calc R U HO H 0.287455 0.243211 0.579030 0.033 Uiso 1 1 calc R U C01W C 0.46605(16) 0.6988(3) 0.25402(15) 0.0325(5) Uani 1 1 d . . C01X C 0.40017(15) 0.4717(2) 0.09238(16) 0.0298(5) Uani 1 1 d . . H1AA H 0.431359 0.415871 0.145815 0.036 Uiso 1 1 calc R U HP H 0.351477 0.421895 0.043048 0.036 Uiso 1 1 calc R U C01Y C 0.28369(16) 0.5917(2) 0.60631(16) 0.0331(5) Uani 1 1 d . . H01N H 0.218852 0.608978 0.566454 0.050 Uiso 1 1 calc R U H01O H 0.291450 0.544436 0.659464 0.050 Uiso 1 1 calc R U H01P H 0.307407 0.542057 0.573394 0.050 Uiso 1 1 calc R U C01Z C 0.16738(15) 0.8282(2) -0.11054(16) 0.0336(5) Uani 1 1 d . . H2AA H 0.143498 0.816344 -0.068373 0.050 Uiso 1 1 calc R U HQ H 0.120679 0.867730 -0.166304 0.050 Uiso 1 1 calc R U HR H 0.221355 0.882412 -0.082493 0.050 Uiso 1 1 calc R U C020 C 0.09962(19) 0.2294(3) 0.29980(17) 0.0378(6) Uani 1 1 d . . H01D H 0.2514(18) 0.712(3) 0.2171(17) 0.029(6) Uiso 1 1 d . . H0AA H 0.5091(19) 0.765(3) 0.2840(17) 0.030(6) Uiso 1 1 d . . H01E H 0.2007(18) 0.848(3) 0.2208(17) 0.029(6) Uiso 1 1 d . . H4AA H -0.0812(19) 0.173(3) 0.7213(18) 0.030(6) Uiso 1 1 d . . HS H 0.455(2) 0.638(3) 0.292(2) 0.040(7) Uiso 1 1 d . . HT H -0.0358(19) 0.305(3) 0.7741(19) 0.034(7) Uiso 1 1 d . . H02A H 0.123(2) 0.293(4) 0.349(2) 0.047(8) Uiso 1 1 d . . H02B H 0.058(2) 0.169(3) 0.298(2) 0.045(8) Uiso 1 1 d . . 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 O001 0.0171(6) 0.0188(6) 0.0164(6) -0.0020(5) 0.0066(5) -0.0013(5) O002 0.0201(6) 0.0229(7) 0.0203(6) -0.0034(5) 0.0077(5) 0.0012(5) O003 0.0212(6) 0.0242(7) 0.0210(6) -0.0011(5) 0.0095(5) -0.0048(5) O004 0.0195(6) 0.0173(6) 0.0184(6) -0.0012(5) 0.0102(5) -0.0019(5) O005 0.0178(6) 0.0166(6) 0.0167(6) -0.0003(5) 0.0086(5) -0.0020(5) O006 0.0183(6) 0.0173(6) 0.0192(6) -0.0002(5) 0.0095(5) -0.0012(5) O007 0.0208(6) 0.0245(7) 0.0213(6) -0.0079(5) 0.0101(5) -0.0078(5) O008 0.0182(6) 0.0239(7) 0.0223(6) 0.0091(5) 0.0080(5) 0.0017(5) O009 0.0235(6) 0.0261(7) 0.0228(6) 0.0057(5) 0.0104(5) -0.0045(6) O00A 0.0332(7) 0.0274(8) 0.0240(7) -0.0035(6) 0.0169(6) -0.0120(6) O00B 0.0454(9) 0.0318(9) 0.0382(8) -0.0139(7) 0.0305(7) -0.0188(7) O00C 0.0197(7) 0.0341(9) 0.0427(9) -0.0202(7) 0.0143(6) -0.0025(6) C00D 0.0128(7) 0.0206(9) 0.0175(8) -0.0005(7) 0.0073(6) -0.0026(7) C00E 0.0152(8) 0.0200(9) 0.0202(8) -0.0003(7) 0.0104(7) 0.0017(7) C00F 0.0169(8) 0.0202(9) 0.0176(8) 0.0020(7) 0.0076(7) 0.0002(7) C00G 0.0142(8) 0.0169(9) 0.0183(8) 0.0015(7) 0.0071(7) 0.0007(7) C00H 0.0171(8) 0.0199(9) 0.0177(8) -0.0026(7) 0.0073(7) -0.0034(7) C00I 0.0145(8) 0.0191(9) 0.0178(8) 0.0023(7) 0.0067(7) 0.0002(7) C00J 0.0213(8) 0.0239(10) 0.0187(8) -0.0010(7) 0.0103(7) -0.0030(8) C00K 0.0132(8) 0.0206(9) 0.0199(8) -0.0013(7) 0.0062(7) -0.0011(7) C00L 0.0169(8) 0.0193(9) 0.0278(9) -0.0019(7) 0.0112(7) -0.0008(7) C00M 0.0175(8) 0.0228(9) 0.0214(9) -0.0012(7) 0.0071(7) 0.0038(7) C00N 0.0181(8) 0.0198(9) 0.0182(8) 0.0023(7) 0.0081(7) -0.0007(7) C00O 0.0229(9) 0.0212(10) 0.0185(8) -0.0016(7) 0.0098(7) -0.0033(8) C00P 0.0208(9) 0.0192(9) 0.0220(9) -0.0005(7) 0.0102(7) -0.0036(7) C00Q 0.0163(8) 0.0175(9) 0.0187(8) -0.0002(7) 0.0091(7) -0.0013(7) C00R 0.0198(8) 0.0215(9) 0.0161(8) -0.0004(7) 0.0078(7) 0.0003(7) C00S 0.0225(9) 0.0266(11) 0.0294(10) 0.0061(8) 0.0145(8) -0.0046(8) C00T 0.0164(8) 0.0208(9) 0.0191(8) -0.0016(7) 0.0072(7) -0.0016(7) C00U 0.0162(8) 0.0195(9) 0.0288(9) -0.0007(7) 0.0127(7) 0.0008(7) C00V 0.0252(9) 0.0241(10) 0.0260(9) -0.0041(8) 0.0173(8) -0.0026(8) C00W 0.0147(8) 0.0177(9) 0.0156(8) 0.0026(7) 0.0072(7) -0.0011(7) C00X 0.0206(9) 0.0216(9) 0.0188(8) -0.0050(7) 0.0100(7) -0.0020(7) C00Y 0.0146(8) 0.0256(10) 0.0202(8) 0.0005(7) 0.0050(7) -0.0004(7) C00Z 0.0189(8) 0.0199(9) 0.0169(8) -0.0042(7) 0.0072(7) -0.0045(7) C010 0.0182(8) 0.0259(10) 0.0263(9) 0.0045(8) 0.0129(8) 0.0005(8) C011 0.0163(8) 0.0197(9) 0.0219(8) -0.0052(7) 0.0096(7) -0.0039(7) C012 0.0171(8) 0.0255(10) 0.0233(9) -0.0019(8) 0.0100(7) -0.0020(8) C013 0.0209(9) 0.0260(10) 0.0187(8) 0.0012(7) 0.0067(7) -0.0011(8) C014 0.0194(8) 0.0230(10) 0.0172(8) -0.0014(7) 0.0085(7) -0.0003(7) C015 0.0238(9) 0.0286(10) 0.0216(9) -0.0002(8) 0.0121(8) 0.0002(8) C016 0.0164(8) 0.0191(9) 0.0153(8) -0.0033(7) 0.0060(7) -0.0030(7) C017 0.0198(9) 0.0263(10) 0.0215(9) 0.0003(8) 0.0073(7) 0.0006(8) C018 0.0276(10) 0.0278(11) 0.0247(9) -0.0035(8) 0.0169(8) -0.0043(8) C019 0.0190(8) 0.0216(9) 0.0212(9) -0.0027(7) 0.0110(7) -0.0021(7) C01A 0.0166(8) 0.0230(10) 0.0305(10) -0.0089(8) 0.0118(8) -0.0028(7) C01B 0.0188(8) 0.0248(9) 0.0180(8) -0.0023(7) 0.0070(7) -0.0015(8) C01C 0.0182(9) 0.0354(12) 0.0309(10) -0.0070(8) 0.0135(8) -0.0015(8) C01D 0.0196(9) 0.0251(10) 0.0175(8) 0.0006(7) 0.0074(7) -0.0021(8) C01E 0.0194(8) 0.0190(9) 0.0232(9) 0.0025(7) 0.0083(7) 0.0035(7) C01F 0.0240(9) 0.0191(9) 0.0233(9) 0.0007(7) 0.0100(8) 0.0016(8) C01G 0.0168(8) 0.0268(10) 0.0249(9) -0.0044(8) 0.0106(8) -0.0001(7) C01H 0.0143(8) 0.0200(9) 0.0184(8) 0.0008(7) 0.0042(7) -0.0009(7) C01I 0.0153(8) 0.0308(11) 0.0269(9) -0.0042(8) 0.0072(7) 0.0000(8) C01J 0.0168(8) 0.0197(9) 0.0243(9) -0.0007(7) 0.0097(7) 0.0017(7) C01K 0.0304(10) 0.0300(11) 0.0177(8) -0.0008(8) 0.0112(8) -0.0026(9) C01L 0.0206(9) 0.0307(11) 0.0205(9) -0.0022(8) 0.0093(7) -0.0033(8) C01M 0.0204(9) 0.0170(9) 0.0235(9) -0.0031(7) 0.0106(7) -0.0015(7) C01N 0.0259(9) 0.0178(9) 0.0279(10) -0.0023(7) 0.0137(8) 0.0007(7) C01O 0.0202(8) 0.0256(10) 0.0211(8) -0.0030(7) 0.0116(7) 0.0006(8) C01P 0.0173(8) 0.0257(10) 0.0301(10) 0.0014(8) 0.0134(8) -0.0021(8) C01Q 0.0222(10) 0.0374(12) 0.0242(9) -0.0037(9) 0.0075(8) -0.0038(9) C01R 0.0228(9) 0.0216(10) 0.0333(10) 0.0019(8) 0.0123(8) 0.0060(8) C01S 0.0177(9) 0.0192(10) 0.0407(11) -0.0020(8) 0.0116(8) 0.0018(7) C01T 0.0160(9) 0.0282(11) 0.0285(10) -0.0018(8) 0.0072(8) -0.0016(8) C01U 0.0254(10) 0.0325(12) 0.0303(10) 0.0019(9) 0.0072(8) 0.0100(9) C01V 0.0202(9) 0.0351(12) 0.0320(10) -0.0067(9) 0.0155(8) -0.0006(8) C01W 0.0299(11) 0.0436(13) 0.0262(10) 0.0042(10) 0.0153(9) -0.0073(10) C01X 0.0252(10) 0.0196(10) 0.0402(11) 0.0070(9) 0.0125(9) -0.0007(8) C01Y 0.0333(11) 0.0338(12) 0.0361(11) -0.0001(9) 0.0200(10) -0.0109(10) C01Z 0.0252(10) 0.0318(12) 0.0410(12) 0.0028(10) 0.0139(9) 0.0079(9) C020 0.0526(14) 0.0389(13) 0.0354(12) -0.0150(10) 0.0319(11) -0.0212(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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 C00D O001 C016 130.77(14) C00J O004 C00Q 130.32(15) C00F O005 C00W 130.12(14) C00E O006 C011 129.89(15) C00H O007 H007 109.5 C00I O008 H008 109.5 C00N O009 H009 109.5 C01A O00C H00C 109.5 O002 C00D O001 115.81(16) O002 C00D C00K 120.98(16) O001 C00D C00K 123.20(16) O003 C00E O006 115.81(16) O003 C00E C010 120.83(16) O006 C00E C010 123.21(16) O00A C00F O005 115.39(17) O00A C00F C00O 121.33(16) O005 C00F C00O 123.24(16) C01H C00G C00U 115.14(15) C01H C00G C00W 116.97(14) C00U C00G C00W 105.74(14) C01H C00G H00G 106.1 C00U C00G H00G 106.1 C00W C00G H00G 106.1 O007 C00H C00P 109.43(16) O007 C00H C012 109.84(15) C00P C00H C012 107.10(15) O007 C00H C016 102.54(13) C00P C00H C016 115.69(15) C012 C00H C016 112.12(16) O008 C00I C00Y 110.70(14) O008 C00I C01J 109.29(15) C00Y C00I C01J 106.93(15) O008 C00I C00W 102.62(13) C00Y C00I C00W 111.28(15) C01J C00I C00W 115.99(14) O00B C00J O004 116.16(18) O00B C00J C00R 120.74(17) O004 C00J C00R 123.10(17) C017 C00K C00D 116.51(17) C017 C00K C00M 121.24(18) C00D C00K C00M 122.24(15) C01P C00L C01T 115.97(16) C01P C00L C011 115.57(15) C01T C00L C011 106.39(15) C01P C00L H00L 106.0 C01T C00L H00L 106.0 C011 C00L H00L 106.0 C00K C00M C01G 111.71(16) C00K C00M C01F 110.05(15) C01G C00M C01F 113.89(15) C00K C00M H00M 106.9 C01G C00M H00M 106.9 C01F C00M H00M 106.9 O009 C00N C013 110.16(14) O009 C00N C01E 109.74(16) C013 C00N C01E 106.67(15) O009 C00N C00Q 102.49(14) C013 C00N C00Q 112.12(16) C01E C00N C00Q 115.61(14) C020 C00O C00F 115.87(18) C020 C00O C00Z 121.20(18) C00F C00O C00Z 122.93(16) C01F C00P C00H 119.43(15) C01F C00P H00A 107.5 C00H C00P H00A 107.5 C01F C00P H00B 107.5 C00H C00P H00B 107.5 H00A C00P H00B 107.0 O004 C00Q C00T 113.24(14) O004 C00Q C01O 103.77(14) C00T C00Q C01O 104.19(14) O004 C00Q C00N 108.97(14) C00T C00Q C00N 114.60(15) C01O C00Q C00N 111.47(14) C015 C00R C00J 116.05(18) C015 C00R C00X 121.08(18) C00J C00R C00X 122.86(16) C010 C00S C01P 111.40(17) C010 C00S C01X 110.91(16) C01P C00S C01X 113.84(18) C010 C00S H00S 106.7 C01P C00S H00S 106.7 C01X C00S H00S 106.7 C01B C00T C00Q 116.75(15) C01B C00T C01I 114.61(15) C00Q C00T C01I 105.84(15) C01B C00T H00T 106.3 C00Q C00T H00T 106.3 C01I C00T H00T 106.3 C00V C00U C01R 111.70(17) C00V C00U C00G 100.45(14) C01R C00U C00G 115.19(15) C00V C00U H00U 109.7 C01R C00U H00U 109.7 C00G C00U H00U 109.7 C00U C00V C014 103.18(14) C00U C00V H00D 111.1 C014 C00V H00D 111.1 C00U C00V H00E 111.1 C014 C00V H00E 111.1 H00D C00V H00E 109.1 O005 C00W C00G 112.52(13) O005 C00W C014 103.91(14) C00G C00W C014 104.13(14) O005 C00W C00I 108.61(13) C00G C00W C00I 115.43(15) C014 C00W C00I 111.60(14) C00R C00X C01B 111.40(16) C00R C00X C01N 110.62(15) C01B C00X C01N 113.57(16) C00R C00X H00X 107.0 C01B C00X H00X 107.0 C01N C00X H00X 107.0 C00I C00Y H00F 109.5 C00I C00Y H00H 109.5 H00F C00Y H00H 109.5 C00I C00Y H00I 109.5 H00F C00Y H00I 109.5 H00H C00Y H00I 109.5 C00O C00Z C01H 111.49(16) C00O C00Z C01M 111.36(15) C01H C00Z C01M 113.00(15) C00O C00Z H00Z 106.9 C01H C00Z H00Z 106.9 C01M C00Z H00Z 106.9 C01W C010 C00E 116.27(19) C01W C010 C00S 121.81(18) C00E C010 C00S 121.92(17) O006 C011 C01L 103.69(15) O006 C011 C00L 114.03(14) C01L C011 C00L 104.28(15) O006 C011 C01A 108.66(14) C01L C011 C01A 112.14(15) C00L C011 C01A 113.58(16) C00H C012 H01A 109.5 C00H C012 H01B 109.5 H01A C012 H01B 109.5 C00H C012 H01C 109.5 H01A C012 H01C 109.5 H01B C012 H01C 109.5 C00N C013 H3AA 109.5 C00N C013 H 109.5 H3AA C013 H 109.5 C00N C013 HA 109.5 H3AA C013 HA 109.5 H C013 HA 109.5 C00V C014 C00W 105.89(14) C00V C014 H2BA 110.6 C00W C014 H2BA 110.6 C00V C014 HB 110.6 C00W C014 HB 110.6 H2BA C014 HB 108.7 C00R C015 H4AA 122.7(16) C00R C015 HT 119.9(17) H4AA C015 HT 117(2) O001 C016 C019 113.25(14) O001 C016 C01D 103.68(14) C019 C016 C01D 104.21(14) O001 C016 C00H 108.88(13) C019 C016 C00H 114.21(16) C01D C016 C00H 112.08(14) C00K C017 H01D 122.0(16) C00K C017 H01E 119.1(15) H01D C017 H01E 119(2) C01Y C018 C01K 111.98(19) C01Y C018 C019 114.91(17) C01K C018 C019 101.04(15) C01Y C018 H018 109.5 C01K C018 H018 109.5 C019 C018 H018 109.5 C01G C019 C018 115.55(16) C01G C019 C016 115.99(15) C018 C019 C016 106.32(16) C01G C019 H019 106.1 C018 C019 H019 106.1 C016 C019 H019 106.1 O00C C01A C01C 110.85(16) O00C C01A C01S 109.79(17) C01C C01A C01S 106.97(16) O00C C01A C011 102.88(15) C01C C01A C011 112.02(17) C01S C01A C011 114.35(16) C00T C01B C00X 113.10(15) C00T C01B H5AA 109.0 C00X C01B H5AA 109.0 C00T C01B HC 109.0 C00X C01B HC 109.0 H5AA C01B HC 107.8 C01A C01C H01Q 109.5 C01A C01C H01R 109.5 H01Q C01C H01R 109.5 C01A C01C H01S 109.5 H01Q C01C H01S 109.5 H01R C01C H01S 109.5 C01K C01D C016 106.22(16) C01K C01D H01F 110.5 C016 C01D H01F 110.5 C01K C01D H01G 110.5 C016 C01D H01G 110.5 H01F C01D H01G 108.7 C01N C01E C00N 119.20(16) C01N C01E H6AA 107.5 C00N C01E H6AA 107.5 C01N C01E HD 107.5 C00N C01E HD 107.5 H6AA C01E HD 107.0 C00P C01F C00M 114.07(16) C00P C01F H01H 108.7 C00M C01F H01H 108.7 C00P C01F H01I 108.7 C00M C01F H01I 108.7 H01H C01F H01I 107.6 C019 C01G C00M 113.44(15) C019 C01G H01J 108.9 C00M C01G H01J 108.9 C019 C01G H01K 108.9 C00M C01G H01K 108.9 H01J C01G H01K 107.7 C00G C01H C00Z 113.98(14) C00G C01H H3BA 108.8 C00Z C01H H3BA 108.8 C00G C01H HE 108.8 C00Z C01H HE 108.8 H3BA C01H HE 107.7 C01U C01I C01V 111.55(18) C01U C01I C00T 114.52(17) C01V C01I C00T 100.66(15) C01U C01I H7AA 109.9 C01V C01I H7AA 109.9 C00T C01I H7AA 109.9 C01M C01J C00I 119.16(15) C01M C01J H4BA 107.5 C00I C01J H4BA 107.5 C01M C01J HF 107.5 C00I C01J HF 107.5 H4BA C01J HF 107.0 C018 C01K C01D 103.53(15) C018 C01K H01L 111.1 C01D C01K H01L 111.1 C018 C01K H01M 111.1 C01D C01K H01M 111.1 H01L C01K H01M 109.0 C01Q C01L C011 106.18(16) C01Q C01L H01T 110.5 C011 C01L H01T 110.5 C01Q C01L H01U 110.5 C011 C01L H01U 110.5 H01T C01L H01U 108.7 C01J C01M C00Z 113.76(16) C01J C01M H5BA 108.8 C00Z C01M H5BA 108.8 C01J C01M HG 108.8 C00Z C01M HG 108.8 H5BA C01M HG 107.7 C01E C01N C00X 113.93(16) C01E C01N H8AA 108.8 C00X C01N H8AA 108.8 C01E C01N HH 108.8 C00X C01N HH 108.8 H8AA C01N HH 107.7 C01V C01O C00Q 105.98(15) C01V C01O H9AA 110.5 C00Q C01O H9AA 110.5 C01V C01O HI 110.5 C00Q C01O HI 110.5 H9AA C01O HI 108.7 C00L C01P C00S 113.11(16) C00L C01P H01V 109.0 C00S C01P H01V 109.0 C00L C01P H01W 109.0 C00S C01P H01W 109.0 H01V C01P H01W 107.8 C01L C01Q C01T 103.71(16) C01L C01Q H01X 111.0 C01T C01Q H01X 111.0 C01L C01Q H01Y 111.0 C01T C01Q H01Y 111.0 H01X C01Q H01Y 109.0 C00U C01R H6BA 109.5 C00U C01R HJ 109.5 H6BA C01R HJ 109.5 C00U C01R HK 109.5 H6BA C01R HK 109.5 HJ C01R HK 109.5 C01X C01S C01A 119.13(17) C01X C01S H01Z 107.5 C01A C01S H01Z 107.5 C01X C01S HL 107.5 C01A C01S HL 107.5 H01Z C01S HL 107.0 C01Q C01T C01Z 111.49(19) C01Q C01T C00L 101.41(15) C01Z C01T C00L 114.73(17) C01Q C01T H01 109.6 C01Z C01T H01 109.6 C00L C01T H01 109.6 C01I C01U H0BA 109.5 C01I C01U HM 109.5 H0BA C01U HM 109.5 C01I C01U HN 109.5 H0BA C01U HN 109.5 HM C01U HN 109.5 C01I C01V C01O 103.26(15) C01I C01V H1BA 111.1 C01O C01V H1BA 111.1 C01I C01V HO 111.1 C01O C01V HO 111.1 H1BA C01V HO 109.1 C010 C01W H0AA 121.6(16) C010 C01W HS 120.8(18) H0AA C01W HS 118(2) C01S C01X C00S 114.55(17) C01S C01X H1AA 108.6 C00S C01X H1AA 108.6 C01S C01X HP 108.6 C00S C01X HP 108.6 H1AA C01X HP 107.6 C018 C01Y H01N 109.5 C018 C01Y H01O 109.5 H01N C01Y H01O 109.5 C018 C01Y H01P 109.5 H01N C01Y H01P 109.5 H01O C01Y H01P 109.5 C01T C01Z H2AA 109.5 C01T C01Z HQ 109.5 H2AA C01Z HQ 109.5 C01T C01Z HR 109.5 H2AA C01Z HR 109.5 HQ C01Z HR 109.5 C00O C020 H02A 121.2(19) C00O C020 H02B 120(2) H02A C020 H02B 118(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O001 C00D 1.346(2) O001 C016 1.479(2) O002 C00D 1.215(2) O003 C00E 1.218(2) O004 C00J 1.342(2) O004 C00Q 1.478(2) O005 C00F 1.343(2) O005 C00W 1.481(2) O006 C00E 1.345(2) O006 C011 1.479(2) O007 C00H 1.437(2) O007 H007 0.8400 O008 C00I 1.435(2) O008 H008 0.8400 O009 C00N 1.431(2) O009 H009 0.8400 O00A C00F 1.219(2) O00B C00J 1.213(3) O00C C01A 1.430(2) O00C H00C 0.8400 C00D C00K 1.499(3) C00E C010 1.497(3) C00F C00O 1.501(3) C00G C01H 1.517(2) C00G C00U 1.545(2) C00G C00W 1.545(2) C00G H00G 1.0000 C00H C00P 1.533(3) C00H C012 1.534(3) C00H C016 1.561(2) C00I C00Y 1.533(2) C00I C01J 1.536(3) C00I C00W 1.558(2) C00J C00R 1.505(3) C00K C017 1.330(3) C00K C00M 1.516(3) C00L C01P 1.521(3) C00L C01T 1.544(3) C00L C011 1.557(2) C00L H00L 1.0000 C00M C01G 1.534(3) C00M C01F 1.544(3) C00M H00M 1.0000 C00N C013 1.533(3) C00N C01E 1.538(3) C00N C00Q 1.556(2) C00O C020 1.329(3) C00O C00Z 1.517(3) C00P C01F 1.530(3) C00P H00A 0.9900 C00P H00B 0.9900 C00Q C00T 1.545(2) C00Q C01O 1.554(2) C00R C015 1.329(3) C00R C00X 1.515(3) C00S C010 1.514(3) C00S C01P 1.535(3) C00S C01X 1.544(3) C00S H00S 1.0000 C00T C01B 1.519(2) C00T C01I 1.545(3) C00T H00T 1.0000 C00U C00V 1.528(3) C00U C01R 1.528(3) C00U H00U 1.0000 C00V C014 1.536(3) C00V H00D 0.9900 C00V H00E 0.9900 C00W C014 1.555(2) C00X C01B 1.535(3) C00X C01N 1.545(3) C00X H00X 1.0000 C00Y H00F 0.9800 C00Y H00H 0.9800 C00Y H00I 0.9800 C00Z C01H 1.527(3) C00Z C01M 1.547(3) C00Z H00Z 1.0000 C010 C01W 1.328(3) C011 C01L 1.547(3) C011 C01A 1.557(3) C012 H01A 0.9800 C012 H01B 0.9800 C012 H01C 0.9800 C013 H3AA 0.9800 C013 H 0.9800 C013 HA 0.9800 C014 H2BA 0.9900 C014 HB 0.9900 C015 H4AA 0.96(3) C015 HT 0.96(3) C016 C019 1.548(2) C016 C01D 1.552(2) C017 H01D 0.98(3) C017 H01E 0.99(3) C018 C01Y 1.522(3) C018 C01K 1.528(3) C018 C019 1.548(3) C018 H018 1.0000 C019 C01G 1.518(3) C019 H019 1.0000 C01A C01C 1.534(3) C01A C01S 1.536(3) C01B H5AA 0.9900 C01B HC 0.9900 C01C H01Q 0.9800 C01C H01R 0.9800 C01C H01S 0.9800 C01D C01K 1.532(3) C01D H01F 0.9900 C01D H01G 0.9900 C01E C01N 1.528(3) C01E H6AA 0.9900 C01E HD 0.9900 C01F H01H 0.9900 C01F H01I 0.9900 C01G H01J 0.9900 C01G H01K 0.9900 C01H H3BA 0.9900 C01H HE 0.9900 C01I C01U 1.528(3) C01I C01V 1.528(3) C01I H7AA 1.0000 C01J C01M 1.524(3) C01J H4BA 0.9900 C01J HF 0.9900 C01K H01L 0.9900 C01K H01M 0.9900 C01L C01Q 1.528(3) C01L H01T 0.9900 C01L H01U 0.9900 C01M H5BA 0.9900 C01M HG 0.9900 C01N H8AA 0.9900 C01N HH 0.9900 C01O C01V 1.532(3) C01O H9AA 0.9900 C01O HI 0.9900 C01P H01V 0.9900 C01P H01W 0.9900 C01Q C01T 1.528(3) C01Q H01X 0.9900 C01Q H01Y 0.9900 C01R H6BA 0.9800 C01R HJ 0.9800 C01R HK 0.9800 C01S C01X 1.530(3) C01S H01Z 0.9900 C01S HL 0.9900 C01T C01Z 1.531(3) C01T H01 1.0000 C01U H0BA 0.9800 C01U HM 0.9800 C01U HN 0.9800 C01V H1BA 0.9900 C01V HO 0.9900 C01W H0AA 0.96(3) C01W HS 0.99(3) C01X H1AA 0.9900 C01X HP 0.9900 C01Y H01N 0.9800 C01Y H01O 0.9800 C01Y H01P 0.9800 C01Z H2AA 0.9800 C01Z HQ 0.9800 C01Z HR 0.9800 C020 H02A 0.99(3) C020 H02B 0.93(4) 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 C016 O001 C00D O002 166.07(16) C016 O001 C00D C00K -14.9(3) C011 O006 C00E O003 155.19(16) C011 O006 C00E C010 -29.3(3) C00W O005 C00F O00A 164.38(16) C00W O005 C00F C00O -17.9(3) C00Q O004 C00J O00B 166.05(17) C00Q O004 C00J C00R -15.2(3) O002 C00D C00K C017 -13.3(3) O001 C00D C00K C017 167.74(17) O002 C00D C00K C00M 167.61(17) O001 C00D C00K C00M -11.3(3) C017 C00K C00M C01G 143.58(18) C00D C00K C00M C01G -37.4(2) C017 C00K C00M C01F -88.9(2) C00D C00K C00M C01F 90.2(2) O00A C00F C00O C020 -9.7(3) O005 C00F C00O C020 172.8(2) O00A C00F C00O C00Z 170.12(18) O005 C00F C00O C00Z -7.4(3) O007 C00H C00P C01F -75.1(2) C012 C00H C00P C01F 165.89(17) C016 C00H C00P C01F 40.1(2) C00J O004 C00Q C00T 65.6(2) C00J O004 C00Q C01O 177.93(16) C00J O004 C00Q C00N -63.2(2) O009 C00N C00Q O004 -172.05(13) C013 C00N C00Q O004 -53.94(18) C01E C00N C00Q O004 68.63(19) O009 C00N C00Q C00T 59.91(18) C013 C00N C00Q C00T 178.01(15) C01E C00N C00Q C00T -59.4(2) O009 C00N C00Q C01O -58.11(18) C013 C00N C00Q C01O 59.99(19) C01E C00N C00Q C01O -177.44(15) O00B C00J C00R C015 -12.9(3) O004 C00J C00R C015 168.39(18) O00B C00J C00R C00X 168.24(19) O004 C00J C00R C00X -10.4(3) O004 C00Q C00T C01B -35.9(2) C01O C00Q C00T C01B -147.93(17) C00N C00Q C00T C01B 90.0(2) O004 C00Q C00T C01I 93.03(17) C01O C00Q C00T C01I -19.05(19) C00N C00Q C00T C01I -141.11(15) C01H C00G C00U C00V 171.02(15) C00W C00G C00U C00V 40.28(17) C01H C00G C00U C01R 50.9(2) C00W C00G C00U C01R -79.87(18) C01R C00U C00V C014 77.85(19) C00G C00U C00V C014 -44.78(18) C00F O005 C00W C00G 67.3(2) C00F O005 C00W C014 179.32(15) C00F O005 C00W C00I -61.8(2) C01H C00G C00W O005 -37.8(2) C00U C00G C00W O005 91.92(17) C01H C00G C00W C014 -149.65(15) C00U C00G C00W C014 -19.97(18) C01H C00G C00W C00I 87.66(19) C00U C00G C00W C00I -142.65(15) O008 C00I C00W O005 -171.87(13) C00Y C00I C00W O005 -53.45(18) C01J C00I C00W O005 69.07(18) O008 C00I C00W C00G 60.71(17) C00Y C00I C00W C00G 179.13(15) C01J C00I C00W C00G -58.3(2) O008 C00I C00W C014 -57.91(17) C00Y C00I C00W C014 60.52(19) C01J C00I C00W C014 -176.97(15) C015 C00R C00X C01B 142.90(18) C00J C00R C00X C01B -38.3(2) C015 C00R C00X C01N -89.8(2) C00J C00R C00X C01N 89.0(2) C020 C00O C00Z C01H 139.8(2) C00F C00O C00Z C01H -39.9(2) C020 C00O C00Z C01M -93.0(2) C00F C00O C00Z C01M 87.3(2) O003 C00E C010 C01W 0.9(3) O006 C00E C010 C01W -174.36(19) O003 C00E C010 C00S -179.56(17) O006 C00E C010 C00S 5.2(3) C01P C00S C010 C01W 132.4(2) C01X C00S C010 C01W -99.7(2) C01P C00S C010 C00E -47.1(2) C01X C00S C010 C00E 80.8(2) C00E O006 C011 C01L -177.37(15) C00E O006 C011 C00L 69.9(2) C00E O006 C011 C01A -57.9(2) C01P C00L C011 O006 -32.4(2) C01T C00L C011 O006 97.94(18) C01P C00L C011 C01L -144.75(17) C01T C00L C011 C01L -14.45(19) C01P C00L C011 C01A 92.9(2) C01T C00L C011 C01A -136.83(16) C00U C00V C014 C00W 33.4(2) O005 C00W C014 C00V -126.08(15) C00G C00W C014 C00V -8.09(19) C00I C00W C014 C00V 117.07(16) C00D O001 C016 C019 65.4(2) C00D O001 C016 C01D 177.76(15) C00D O001 C016 C00H -62.8(2) O007 C00H C016 O001 -173.10(13) C00P C00H C016 O001 67.88(19) C012 C00H C016 O001 -55.34(18) O007 C00H C016 C019 59.23(18) C00P C00H C016 C019 -59.8(2) C012 C00H C016 C019 176.99(15) O007 C00H C016 C01D -58.99(18) C00P C00H C016 C01D -178.02(15) C012 C00H C016 C01D 58.77(19) C01Y C018 C019 C01G 46.6(2) C01K C018 C019 C01G 167.35(17) C01Y C018 C019 C016 -83.6(2) C01K C018 C019 C016 37.10(19) O001 C016 C019 C01G -34.8(2) C01D C016 C019 C01G -146.73(17) C00H C016 C019 C01G 90.6(2) O001 C016 C019 C018 95.25(17) C01D C016 C019 C018 -16.73(19) C00H C016 C019 C018 -139.35(15) O006 C011 C01A O00C -175.25(15) C01L C011 C01A O00C -61.22(19) C00L C011 C01A O00C 56.7(2) O006 C011 C01A C01C -56.2(2) C01L C011 C01A C01C 57.9(2) C00L C011 C01A C01C 175.79(16) O006 C011 C01A C01S 65.76(19) C01L C011 C01A C01S 179.79(16) C00L C011 C01A C01S -62.3(2) C00Q C00T C01B C00X -43.8(2) C01I C00T C01B C00X -168.33(16) C00R C00X C01B C00T 86.5(2) C01N C00X C01B C00T -39.2(2) O001 C016 C01D C01K -128.97(15) C019 C016 C01D C01K -10.24(19) C00H C016 C01D C01K 113.77(17) O009 C00N C01E C01N -75.1(2) C013 C00N C01E C01N 165.58(17) C00Q C00N C01E C01N 40.2(2) C00H C00P C01F C00M -66.2(2) C00K C00M C01F C00P -36.8(2) C01G C00M C01F C00P 89.6(2) C018 C019 C01G C00M -170.35(17) C016 C019 C01G C00M -44.9(2) C00K C00M C01G C019 87.3(2) C01F C00M C01G C019 -38.1(2) C00U C00G C01H C00Z -166.61(15) C00W C00G C01H C00Z -41.5(2) C00O C00Z C01H C00G 85.66(19) C01M C00Z C01H C00G -40.7(2) C01B C00T C01I C01U 49.7(2) C00Q C00T C01I C01U -80.40(19) C01B C00T C01I C01V 169.52(17) C00Q C00T C01I C01V 39.38(19) O008 C00I C01J C01M -75.8(2) C00Y C00I C01J C01M 164.31(16) C00W C00I C01J C01M 39.5(2) C01Y C018 C01K C01D 79.8(2) C019 C018 C01K C01D -43.0(2) C016 C01D C01K C018 33.7(2) O006 C011 C01L C01Q -131.77(16) C00L C011 C01L C01Q -12.1(2) C01A C011 C01L C01Q 111.19(18) C00I C01J C01M C00Z -66.8(2) C00O C00Z C01M C01J -35.1(2) C01H C00Z C01M C01J 91.32(19) C00N C01E C01N C00X -66.7(2) C00R C00X C01N C01E -35.6(2) C01B C00X C01N C01E 90.5(2) O004 C00Q C01O C01V -127.48(16) C00T C00Q C01O C01V -8.7(2) C00N C00Q C01O C01V 115.39(17) C01T C00L C01P C00S -171.41(17) C011 C00L C01P C00S -45.9(2) C010 C00S C01P C00L 89.6(2) C01X C00S C01P C00L -36.7(2) C011 C01L C01Q C01T 34.5(2) O00C C01A C01S C01X -72.6(2) C01C C01A C01S C01X 167.03(18) C011 C01A C01S C01X 42.4(2) C01L C01Q C01T C01Z 80.1(2) C01L C01Q C01T C00L -42.5(2) C01P C00L C01T C01Q 165.28(17) C011 C00L C01T C01Q 35.21(19) C01P C00L C01T C01Z 45.0(2) C011 C00L C01T C01Z -85.1(2) C01U C01I C01V C01O 77.6(2) C00T C01I C01V C01O -44.3(2) C00Q C01O C01V C01I 33.5(2) C01A C01S C01X C00S -67.7(3) C010 C00S C01X C01S -37.4(2) C01P C00S C01X C01S 89.2(2)