#------------------------------------------------------------------------------ #$Date: 2020-04-16 03:38:29 +0300 (Thu, 16 Apr 2020) $ #$Revision: 250808 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557801.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_1557801 loop_ _publ_author_name 'Xue, Jinghua' 'Li, Hanxiang' 'Wu, Ping' 'Xu, Liangxiong' 'Yuan, Yunfei' 'Wei, Xiaoyi' _publ_section_title ; Bioactive Polyhydroxanthones from Penicillium purpurogenum ; _journal_name_full 'Journal of Natural Products' _journal_paper_doi 10.1021/acs.jnatprod.9b01071 _journal_year 2020 _chemical_absolute_configuration ad _chemical_formula_moiety '1.33(C15 H18 O6), 0.67(H2 O)' _chemical_formula_sum 'C20 H25.33 O8.67' _chemical_formula_weight 404.40 _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 _atom_sites_solution_primary direct _audit_creation_date 2016-11-08 _audit_creation_method ; Olex2 1.2 (compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227) ; _cell_angle_alpha 90 _cell_angle_beta 90.183(2) _cell_angle_gamma 90 _cell_formula_units_Z 3 _cell_length_a 8.8976(2) _cell_length_b 13.2445(4) _cell_length_c 11.7818(3) _cell_measurement_reflns_used 6831 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 74.4950 _cell_measurement_theta_min 4.9420 _cell_volume 1388.41(6) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XS (Sheldrick, 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.973 _diffrn_measured_fraction_theta_max 0.947 _diffrn_measurement_device_type 'multiwire proportional' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0259 _diffrn_reflns_av_unetI/netI 0.0316 _diffrn_reflns_Laue_measured_fraction_full 0.973 _diffrn_reflns_Laue_measured_fraction_max 0.947 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 13110 _diffrn_reflns_point_group_measured_fraction_full 0.954 _diffrn_reflns_point_group_measured_fraction_max 0.915 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 74.614 _diffrn_reflns_theta_min 3.752 _exptl_absorpt_coefficient_mu 0.961 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.91474 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.451 _exptl_crystal_description block _exptl_crystal_F_000 644 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.537 _refine_diff_density_min -0.510 _refine_diff_density_rms 0.112 _refine_ls_abs_structure_details ; Flack x determined using 2026 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.19(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.144 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 418 _refine_ls_number_reflns 5214 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.144 _refine_ls_R_factor_all 0.0968 _refine_ls_R_factor_gt 0.0943 _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^)+(0.0370P)^2^+9.9660P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2274 _refine_ls_wR_factor_ref 0.2289 _reflns_Friedel_coverage 0.849 _reflns_Friedel_fraction_full 0.934 _reflns_Friedel_fraction_max 0.880 _reflns_number_gt 4986 _reflns_number_total 5214 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file np9b01071_si_003.cif _cod_data_source_block a _cod_database_code 1557801 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.831 _shelx_estimated_absorpt_t_min 0.700 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2. Restrained distances O8-H8 0.82 with sigma of 0.02 O5-H5 0.88 with sigma of 0.02 O4-H4 0.83 with sigma of 0.02 O25-H25A 0.82 with sigma of 0.02 O25-H25B 0.82 with sigma of 0.02 3.a Ternary CH refined with riding coordinates: C26(H26), C36(H36), C37(H37), C24(H24), C27(H27), C28(H28) 3.b Secondary CH2 refined with riding coordinates: C31(H31A,H31B), C34(H34A,H34B) 3.c Aromatic/amide H refined with riding coordinates: C21(H21), C32(H32), C40(H40), C35(H35), C41(H41), C42(H42) 3.d Tetrahedral OH refined with riding coordinates: O9(H9), O2(H2) 3.e Idealised Me refined as rotating group: C30(H30A,H30B,H30C), C22(H22A,H22B,H22C), C39(H39A,H39B,H39C), C0AA(H0AA,H0AB, H0AC) 3.f Idealised tetrahedral OH refined as rotating group: O11(H11), O12(H12) ; _shelx_res_file ; a.res created by SHELXL-2014/7 TITL a in P21 #4 REM reset to P21 #4 CELL 1.54178 8.8976 13.2445 11.7818 90 90.183 90 ZERR 3 0.0002 0.0004 0.0003 0 0.002 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H O UNIT 60 76 26 DFIX 0.82 O8 H8 DFIX 0.88 O5 H5 DFIX 0.83 O4 H4 DFIX 0.82 O25 H25a DFIX 0.82 O25 H25b L.S. 100 PLAN 100 SIZE 0.2 0.3 0.4 BOND MORE -1 BOND $H CONF fmap 2 acta REM REM REM WGHT 0.037000 9.966000 FVAR 0.84647 O1 3 0.510313 0.220199 0.472059 11.00000 0.02827 0.02201 = 0.01644 0.00269 0.00593 -0.00509 O5 3 0.546475 0.522384 0.553762 11.00000 0.05287 0.01692 = 0.01793 -0.00256 -0.01278 0.00461 O6 3 0.713335 0.157469 0.268636 11.00000 0.03825 0.03331 = 0.01690 -0.00346 -0.00237 0.00397 O7 3 0.728548 0.346218 0.544596 11.00000 0.03510 0.02115 = 0.01426 0.00338 -0.01067 0.00610 O9 3 0.555069 0.353027 0.202572 11.00000 0.03747 0.03407 = 0.01344 0.00084 0.00444 0.00024 AFIX 83 H9 2 0.582825 0.312847 0.154013 11.00000 -1.50000 AFIX 0 O11 3 0.984378 0.096030 0.317709 11.00000 0.03956 0.04408 = 0.02147 -0.00640 0.00109 0.01702 AFIX 147 H11 2 0.937343 0.119074 0.263640 11.00000 -1.50000 AFIX 0 C13 1 0.978098 0.161440 0.405358 11.00000 0.03788 0.02378 = 0.02763 0.01286 0.00939 0.00361 C15 1 0.850719 0.224255 0.421821 11.00000 0.03051 0.02050 = 0.01403 -0.00121 0.00919 0.00117 C17 1 0.722431 0.216562 0.350860 11.00000 0.03909 0.00979 = 0.00988 0.00150 0.00285 -0.00009 C18 1 0.637989 0.376407 0.445587 11.00000 0.02457 0.01860 = 0.01954 0.00062 -0.00110 0.00398 C20 1 0.587616 0.279528 0.386704 11.00000 0.02606 0.01629 = 0.01137 0.00382 0.00162 -0.00106 C21 1 0.968391 0.288233 0.594552 11.00000 0.03333 0.02625 = 0.02258 0.00200 -0.00696 0.00524 AFIX 43 H21 2 0.964382 0.327181 0.660153 11.00000 -1.20000 AFIX 0 C26 1 0.498307 0.430257 0.498261 11.00000 0.04066 0.02224 = 0.02476 -0.00012 -0.01447 0.00902 AFIX 13 H26 2 0.448871 0.385582 0.552939 11.00000 -1.20000 AFIX 0 C30 1 0.731229 0.447925 0.375796 11.00000 0.03225 0.01940 = 0.03164 -0.00136 -0.00660 -0.00751 AFIX 137 H30A 2 0.786592 0.491992 0.425298 11.00000 -1.50000 H30B 2 0.666524 0.487308 0.327771 11.00000 -1.50000 H30C 2 0.800033 0.410085 0.329811 11.00000 -1.50000 AFIX 0 C31 1 0.342059 0.363315 0.333411 11.00000 0.02682 0.03121 = 0.02117 -0.00117 -0.01036 -0.00129 AFIX 23 H31A 2 0.279298 0.320694 0.380549 11.00000 -1.20000 H31B 2 0.282013 0.385057 0.269043 11.00000 -1.20000 AFIX 0 C32 1 1.101686 0.166706 0.477602 11.00000 0.01428 0.03853 = 0.04316 0.00611 0.00786 0.00425 AFIX 43 H32 2 1.187195 0.128498 0.463113 11.00000 -1.20000 AFIX 0 C36 1 0.475924 0.300237 0.289583 11.00000 0.03041 0.02372 = 0.01560 0.00369 0.00111 -0.01136 AFIX 13 H36 2 0.438753 0.235934 0.259401 11.00000 -1.20000 AFIX 0 C37 1 0.389820 0.458021 0.403267 11.00000 0.02048 0.03438 = 0.03619 0.00518 -0.00548 0.00475 AFIX 13 H37 2 0.439859 0.505728 0.352256 11.00000 -1.20000 AFIX 0 C38 1 0.849903 0.287733 0.519785 11.00000 0.02526 0.01544 = 0.02377 -0.00326 -0.00338 0.00117 C40 1 1.095890 0.229316 0.571045 11.00000 0.01931 0.04449 = 0.04648 0.01502 -0.01076 0.00372 AFIX 43 H40 2 1.178318 0.232613 0.619640 11.00000 -1.20000 AFIX 0 O2 3 0.502844 0.361397 0.961789 11.00000 0.02697 0.02088 = 0.01946 -0.00459 -0.00126 -0.00873 AFIX 83 H2 2 0.581867 0.380889 0.933651 11.00000 -1.50000 AFIX 0 O3 3 0.326710 0.224016 1.060753 11.00000 0.03027 0.02784 = 0.01650 0.00555 0.00366 0.00134 O4 3 0.544771 0.074635 1.075227 11.00000 0.02909 0.02084 = 0.03073 0.00404 -0.00606 -0.00312 O8 3 0.448148 0.211011 0.705307 11.00000 0.03365 0.03783 = 0.01136 -0.00064 0.00048 -0.00463 O10 3 0.261514 0.393403 0.774257 11.00000 0.03301 0.03871 = 0.01822 0.00549 -0.00509 0.00153 O12 3 -0.006413 0.435475 0.844264 11.00000 0.03619 0.04027 = 0.03509 -0.00200 -0.01098 0.00822 AFIX 147 H12 2 0.070066 0.464658 0.823664 11.00000 -1.50000 AFIX 0 C14 1 0.278121 0.338967 0.857544 11.00000 0.02369 0.02749 = 0.01143 -0.00487 -0.00389 -0.00196 C16 1 0.164291 0.328450 0.945612 11.00000 0.02445 0.02940 = 0.02132 -0.01049 0.00162 -0.00104 C19 1 0.192588 0.270901 1.043582 11.00000 0.02412 0.02552 = 0.02551 -0.00909 0.01073 -0.00699 C22 1 0.318168 0.111022 0.898985 11.00000 0.02556 0.02769 = 0.02808 -0.00127 0.00161 0.00110 AFIX 137 H22A 2 0.305634 0.054582 0.949196 11.00000 -1.50000 H22B 2 0.370637 0.089596 0.832111 11.00000 -1.50000 H22C 2 0.221343 0.137128 0.877987 11.00000 -1.50000 AFIX 0 C23 1 0.431519 0.292155 0.886764 11.00000 0.03072 0.01295 = 0.00892 -0.00082 -0.00411 -0.00356 C24 1 0.530273 0.271638 0.784437 11.00000 0.01927 0.03055 = 0.01722 -0.00036 -0.00144 -0.00353 AFIX 13 H24 2 0.553365 0.336324 0.748068 11.00000 -1.20000 AFIX 0 C27 1 0.660417 0.128660 0.897057 11.00000 0.02535 0.03272 = 0.02372 -0.01093 -0.00354 0.00592 AFIX 13 H27 2 0.609946 0.075301 0.853715 11.00000 -1.20000 AFIX 0 C28 1 0.562822 0.157177 0.996483 11.00000 0.03265 0.01168 = 0.01894 0.00496 -0.00509 0.00546 AFIX 13 H28 2 0.612320 0.212696 1.036930 11.00000 -1.20000 AFIX 0 C29 1 0.408950 0.193616 0.959081 11.00000 0.02589 0.02094 = 0.01097 -0.00104 0.00585 -0.00146 C33 1 0.024890 0.378048 0.936265 11.00000 0.03620 0.02544 = 0.02477 -0.00745 -0.00811 -0.00368 C34 1 0.677657 0.222505 0.820283 11.00000 0.01972 0.04542 = 0.02191 -0.00191 -0.00539 0.00754 AFIX 23 H34A 2 0.737928 0.272248 0.860174 11.00000 -1.20000 H34B 2 0.732227 0.203040 0.752583 11.00000 -1.20000 AFIX 0 C35 1 -0.080261 0.370708 1.022316 11.00000 0.01522 0.04002 = 0.05360 -0.02498 0.00529 0.00465 AFIX 43 H35 2 -0.172535 0.403210 1.015781 11.00000 -1.20000 AFIX 0 C39 1 0.815520 0.090916 0.933140 11.00000 0.03638 0.04582 = 0.03800 -0.00151 -0.00594 0.01249 AFIX 137 H39A 2 0.864628 0.141706 0.978024 11.00000 -1.50000 H39B 2 0.874573 0.076953 0.866920 11.00000 -1.50000 H39C 2 0.804877 0.030358 0.977164 11.00000 -1.50000 AFIX 0 C41 1 -0.047088 0.315318 1.116744 11.00000 0.02796 0.04640 = 0.04529 -0.01739 0.01813 -0.00974 AFIX 43 H41 2 -0.118151 0.311388 1.174289 11.00000 -1.20000 AFIX 0 C42 1 0.088772 0.264373 1.130633 11.00000 0.03425 0.03038 = 0.02793 0.00234 0.00762 -0.00945 AFIX 43 H42 2 0.109002 0.227335 1.195980 11.00000 -1.20000 AFIX 0 O25 3 0.304726 0.025110 0.240246 11.00000 0.02992 0.06931 = 0.03009 0.01351 -0.00237 -0.00683 C0AA 1 0.246712 0.507833 0.449311 11.00000 0.03174 0.05027 = 0.06973 -0.02207 -0.00635 0.01455 AFIX 137 H0AA 2 0.207219 0.467836 0.510274 11.00000 -1.50000 H0AB 2 0.173236 0.512567 0.389703 11.00000 -1.50000 H0AC 2 0.270161 0.574256 0.476758 11.00000 -1.50000 AFIX 0 H1 2 0.516258 0.145893 0.453399 11.00000 0.01483 H8 2 0.425134 0.229096 0.641154 11.00000 0.07764 H5 2 0.597251 0.516271 0.616777 11.00000 0.00862 H4 2 0.459660 0.046310 1.067067 11.00000 0.00693 H25A 2 0.330736 0.006688 0.177859 11.00000 0.00588 H25B 2 0.229758 0.016517 0.279861 11.00000 0.13866 HKLF 4 REM a in P21 #4 REM R1 = 0.0943 for 4986 Fo > 4sig(Fo) and 0.0968 for all 5214 data REM 418 parameters refined using 6 restraints END WGHT 0.0329 10.3131 REM Highest difference peak 0.537, deepest hole -0.510, 1-sigma level 0.112 Q1 1 0.5012 0.3659 0.1269 11.00000 0.05 0.52 Q2 1 0.5736 0.3065 1.0248 11.00000 0.05 0.50 Q3 1 0.8314 0.1825 0.2909 11.00000 0.05 0.47 Q4 1 0.5556 0.0614 0.8765 11.00000 0.05 0.44 Q5 1 0.1522 0.4894 0.4180 11.00000 0.05 0.42 Q6 1 0.4692 0.4678 0.5815 11.00000 0.05 0.41 Q7 1 0.9959 -0.0135 0.8773 11.00000 0.05 0.41 Q8 1 0.4613 0.1437 0.9847 11.00000 0.05 0.39 Q9 1 0.8064 0.1360 0.1356 11.00000 0.05 0.38 Q10 1 0.4188 0.2452 0.4514 11.00000 0.05 0.38 Q11 1 0.5900 0.2307 0.8450 11.00000 0.05 0.38 Q12 1 0.3567 0.4241 0.7739 11.00000 0.05 0.38 Q13 1 0.0686 0.2186 0.9617 11.00000 0.05 0.38 Q14 1 1.0274 0.3943 0.5474 11.00000 0.05 0.37 Q15 1 0.3971 0.3865 0.5011 11.00000 0.05 0.37 Q16 1 0.2167 0.0311 0.9340 11.00000 0.05 0.37 Q17 1 0.4153 0.0839 1.1585 11.00000 0.05 0.37 Q18 1 0.2566 -0.1141 0.2287 11.00000 0.05 0.36 Q19 1 0.4398 0.2718 0.4600 11.00000 0.05 0.36 Q20 1 0.1303 -0.0074 0.3443 11.00000 0.05 0.36 Q21 1 0.7143 0.2679 0.6980 11.00000 0.05 0.36 Q22 1 -0.1945 0.4079 0.9443 11.00000 0.05 0.35 Q23 1 0.8686 0.5210 0.4621 11.00000 0.05 0.35 Q24 1 0.1454 0.1605 1.1982 11.00000 0.05 0.35 Q25 1 0.1740 0.5196 0.3219 11.00000 0.05 0.34 Q26 1 0.5993 0.1772 0.5567 11.00000 0.05 0.34 Q27 1 -0.1432 0.3322 1.0894 11.00000 0.05 0.34 Q28 1 0.1871 0.3385 0.5199 11.00000 0.05 0.34 Q29 1 0.2509 0.4077 0.8368 11.00000 0.05 0.34 Q30 1 0.6396 0.3306 0.5466 11.00000 0.05 0.33 Q31 1 0.2621 -0.0591 0.1806 11.00000 0.05 0.33 Q32 1 -0.0052 0.2412 0.8853 11.00000 0.05 0.33 Q33 1 0.4511 0.3424 0.6483 11.00000 0.05 0.33 Q34 1 0.2488 0.6406 0.4470 11.00000 0.05 0.33 Q35 1 0.6916 0.0611 0.9461 11.00000 0.05 0.33 Q36 1 0.1621 0.3275 0.3246 11.00000 0.05 0.33 Q37 1 0.5691 0.3229 0.4390 11.00000 0.05 0.32 Q38 1 1.1155 0.3803 0.6212 11.00000 0.05 0.32 Q39 1 0.8115 0.2464 0.3589 11.00000 0.05 0.32 Q40 1 0.9492 0.4171 0.3390 11.00000 0.05 0.32 Q41 1 0.0317 0.1428 1.0951 11.00000 0.05 0.32 Q42 1 0.7601 0.0449 0.3396 11.00000 0.05 0.32 Q43 1 0.3833 0.0828 0.2672 11.00000 0.05 0.32 Q44 1 0.8623 0.4571 0.3539 11.00000 0.05 0.32 Q45 1 0.6102 0.0531 0.7872 11.00000 0.05 0.32 Q46 1 0.4733 0.2056 0.7726 11.00000 0.05 0.32 Q47 1 0.8844 0.5592 0.3904 11.00000 0.05 0.31 Q48 1 0.2968 0.0943 0.1871 11.00000 0.05 0.31 Q49 1 -0.0054 0.4367 1.0071 11.00000 0.05 0.31 Q50 1 0.8428 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10.05 0 4 9 290.74 9.66 0 4 -9 286.00 19.14 0 4 10 5.60 4.47 0 4 10 8.35 4.22 0 4 11 37.29 4.90 0 4 11 36.61 4.79 0 4 12 92.68 6.01 0 4 12 86.65 5.54 0 4 13 16.95 3.33 0 4 13 11.95 2.95 0 4 14 29.15 2.84 0 5 0 -0.90 3.59 0 5 0 -2.23 4.38 0 5 1 68.78 5.26 0 5 -1 72.42 7.22 0 5 1 72.89 6.98 0 5 -1 76.97 6.73 0 5 -2 58.42 6.90 0 5 2 46.49 4.25 0 5 -2 51.42 6.63 0 5 2 41.36 5.84 0 5 3 2961.85 47.50 0 5 -3 3030.77 50.68 0 5 3 3091.34 52.98 0 5 -3 3048.98 49.77 0 5 -4 1152.01 27.19 0 5 4 1128.49 29.70 0 5 -4 1125.14 28.88 0 5 -5 729.60 24.53 0 5 -5 740.14 22.13 0 5 5 751.94 24.86 0 5 6 96.10 9.99 0 5 -6 94.99 10.76 0 5 -6 100.14 9.34 0 5 7 46.65 7.98 0 5 -7 52.77 9.75 0 5 8 435.97 12.09 0 5 -8 465.59 23.35 0 5 9 254.24 9.53 0 5 -9 262.74 18.99 0 5 10 5.34 3.66 0 5 10 10.20 3.98 0 5 11 35.30 4.29 0 5 11 45.62 4.88 0 5 12 116.29 6.08 0 5 12 99.02 5.35 0 5 13 74.33 4.35 0 6 0 952.27 21.35 0 6 0 901.61 23.95 0 6 -1 140.05 10.22 0 6 -1 158.90 9.44 0 6 1 147.44 9.93 0 6 1 143.75 7.62 0 6 2 169.59 10.56 0 6 2 192.59 7.96 0 6 -2 185.63 11.50 0 6 -2 195.70 11.24 0 6 3 96.78 9.61 0 6 -3 87.18 8.84 0 6 3 85.41 8.13 0 6 -3 88.51 9.29 0 6 4 1859.06 42.79 0 6 -4 1936.90 40.56 0 6 -4 1960.49 41.98 0 6 -5 277.19 15.08 0 6 5 290.33 16.39 0 6 -5 294.17 16.72 0 6 -6 -0.07 5.71 0 6 6 15.13 6.31 0 6 -6 5.64 7.31 0 6 7 354.88 12.50 0 6 7 408.66 21.20 0 6 7 381.76 10.47 0 6 -7 400.26 21.70 0 6 8 914.87 17.99 0 6 -8 918.02 34.07 0 6 8 879.10 18.96 0 6 9 124.84 6.88 0 6 10 719.08 15.86 0 6 11 57.78 5.08 0 6 12 79.05 4.97 0 6 13 16.97 2.74 0 7 0 1.74 5.17 0 7 0 2.66 4.37 0 7 -1 303.43 15.41 0 7 -1 314.21 13.89 0 7 1 286.87 14.73 0 7 1 303.81 11.75 0 7 -2 187.75 11.87 0 7 -2 176.67 12.35 0 7 2 156.21 11.26 0 7 -3 145.72 11.57 0 7 3 138.43 11.88 0 7 -3 152.62 11.81 0 7 4 247.84 15.79 0 7 -4 277.10 16.05 0 7 -4 281.65 15.89 0 7 -5 209.72 14.42 0 7 5 203.75 15.10 0 7 -6 19.01 7.00 0 7 -6 17.25 8.26 0 7 6 36.65 8.09 0 7 6 14.09 7.14 0 7 -7 447.70 24.30 0 7 7 422.63 13.75 0 7 8 672.65 17.25 0 7 -8 682.61 30.68 0 7 8 712.37 15.45 0 7 9 106.38 6.28 0 7 9 95.44 10.42 0 7 10 46.20 4.81 0 7 11 33.14 4.15 0 7 12 8.55 2.89 0 8 0 341.42 17.56 0 8 0 361.31 14.77 0 8 -1 50.39 7.15 0 8 1 52.02 8.31 0 8 -1 57.91 8.69 0 8 -2 65.41 9.22 0 8 -2 52.11 7.89 0 8 2 40.95 7.59 0 8 3 67.97 10.05 0 8 -3 88.60 10.26 0 8 -3 84.54 10.49 0 8 -4 283.51 17.54 0 8 -4 310.46 18.18 0 8 4 267.09 17.54 0 8 -5 197.88 15.80 0 8 5 185.90 15.73 0 8 5 202.49 9.66 0 8 -6 116.30 14.11 0 8 -6 149.24 15.40 0 8 6 129.69 9.81 0 8 -7 104.32 13.88 0 8 7 103.26 10.48 0 8 8 716.05 18.48 0 8 9 251.00 11.57 0 8 10 102.56 5.62 0 8 11 9.35 3.02 0 9 0 -0.63 5.95 0 9 1 118.26 12.13 0 9 -1 114.83 12.46 0 9 -1 116.30 10.25 0 9 2 80.35 10.47 0 9 -2 96.96 10.53 0 9 -2 76.84 10.75 0 9 -3 41.63 9.53 0 9 3 65.62 7.04 0 9 -3 60.73 9.65 0 9 3 51.60 9.59 0 9 -4 195.82 15.73 0 9 4 189.38 9.49 0 9 4 151.94 14.95 0 9 -4 159.53 15.30 0 9 -5 17.14 8.80 0 9 -5 26.93 9.68 0 9 5 27.76 7.84 0 9 6 264.61 12.34 0 9 -6 253.87 19.47 0 9 7 6.00 9.95 0 9 8 237.55 13.39 0 9 9 9.47 8.32 0 9 10 29.50 5.38 0 10 0 11.98 4.55 0 10 0 21.74 8.60 0 10 -1 100.63 13.10 0 10 -1 119.25 7.32 0 10 1 119.59 7.17 0 10 1 106.91 12.85 0 10 1 134.44 7.53 0 10 -2 33.06 9.95 0 10 -2 44.20 8.78 0 10 2 35.02 5.27 0 10 2 30.78 5.20 0 10 2 32.46 6.05 0 10 3 255.64 10.15 0 10 3 220.08 19.25 0 10 -3 270.33 18.04 0 10 3 242.82 9.58 0 10 -3 231.13 18.95 0 10 -4 38.55 10.47 0 10 4 24.17 7.12 0 10 -5 207.85 19.87 0 10 5 256.02 11.33 0 10 6 31.74 9.51 0 10 7 41.65 10.66 0 10 8 34.10 9.82 0 10 9 20.15 6.98 0 10 10 31.24 4.46 0 10 -11 46.27 3.75 0 11 0 -5.21 8.02 0 11 0 -0.99 4.71 0 11 -1 61.27 6.41 0 11 -1 46.41 11.06 0 11 1 64.61 6.27 0 11 1 66.66 6.31 0 11 2 77.47 6.53 0 11 2 84.93 6.89 0 11 2 72.99 6.37 0 11 -2 84.35 6.99 0 11 -2 86.67 13.29 0 11 3 9.11 5.83 0 11 4 89.98 7.73 0 11 5 160.64 9.51 0 11 6 60.31 9.46 0 11 7 140.94 10.82 0 11 8 17.60 7.24 0 11 9 100.35 6.44 0 11 10 19.56 3.31 0 11 -10 21.55 3.65 0 12 0 269.26 10.13 0 12 1 16.88 4.82 0 12 1 21.97 4.99 0 12 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5 6 307.57 10.66 4 5 -6 289.55 18.98 -4 5 6 294.89 20.89 -4 5 6 317.70 10.37 -4 5 6 300.75 9.91 4 5 -6 306.09 9.58 -4 5 5 282.17 9.75 4 5 -5 277.99 17.76 -4 5 5 305.13 20.36 4 5 -5 281.95 8.86 4 5 -4 179.42 14.01 -4 5 4 195.89 16.03 -4 5 3 53.45 9.36 4 5 -3 59.74 9.17 4 5 -2 237.52 14.87 -4 5 2 218.16 15.42 4 5 -1 252.18 15.55 -4 5 1 265.49 15.32 -4 5 1 253.70 16.27 4 5 0 36.09 7.77 -4 5 0 41.08 9.36 -4 5 -1 137.60 12.74 -4 5 -2 116.46 12.45 -4 5 -3 63.32 9.78 -4 5 -3 58.81 10.41 -4 5 -4 130.04 13.24 -4 5 -4 145.78 14.14 -4 5 -5 131.68 14.41 -4 5 -5 149.32 15.35 4 5 5 126.77 6.89 -4 5 -6 451.83 24.92 -4 5 -6 428.74 23.57 4 5 6 443.38 12.18 4 5 6 427.43 11.81 -4 5 -7 384.26 24.18 -4 5 -7 343.74 22.34 4 5 7 354.58 11.27 4 5 7 344.09 10.92 4 5 8 175.89 8.39 4 5 8 176.24 8.20 -4 6 12 58.54 3.67 -4 6 11 34.62 4.00 -4 6 10 67.09 5.45 4 6 -10 66.53 4.62 4 6 -9 25.86 4.41 -4 6 9 26.53 5.22 -4 6 9 24.21 4.74 -4 6 8 154.27 7.79 -4 6 8 144.61 7.21 4 6 -8 142.97 6.92 -4 6 8 151.91 8.21 -4 6 7 522.19 13.90 -4 6 7 526.85 13.44 4 6 -7 490.01 12.62 -4 6 7 519.21 14.29 -4 6 6 94.70 7.06 4 6 -6 88.31 12.95 -4 6 6 98.79 14.30 -4 6 6 88.91 6.36 -4 6 6 108.60 7.09 4 6 -6 93.62 6.13 -4 6 5 152.52 7.85 4 6 -5 146.18 14.63 -4 6 5 160.83 7.63 -4 6 5 150.25 15.85 -4 6 5 145.18 7.42 -4 6 5 155.39 7.23 4 6 -5 154.39 7.05 -4 6 4 205.00 8.53 -4 6 4 191.45 16.95 4 6 -4 217.65 16.13 -4 6 4 201.27 8.04 4 6 -4 211.30 7.77 4 6 -3 351.92 19.43 -4 6 3 370.68 21.66 -4 6 2 137.62 13.52 4 6 -2 130.90 12.53 -4 6 2 101.19 9.99 4 6 -1 316.47 17.69 -4 6 1 328.66 19.02 4 6 0 36.11 7.99 -4 6 0 37.66 9.88 -4 6 -1 188.06 12.70 -4 6 -1 239.15 16.95 -4 6 -2 41.21 8.61 -4 6 -2 54.81 11.13 -4 6 -3 132.51 12.91 -4 6 -3 127.94 14.10 -4 6 -4 78.66 12.16 -4 6 -4 61.89 12.12 4 6 4 66.96 5.60 -4 6 -5 175.44 16.89 -4 6 -5 180.30 16.72 4 6 5 160.55 7.82 4 6 5 158.30 7.81 -4 6 -6 444.02 25.93 -4 6 -6 453.69 24.78 4 6 6 432.29 12.26 4 6 6 419.37 12.38 4 6 7 412.38 12.01 4 6 8 102.99 7.08 4 6 9 54.04 6.80 -4 7 12 36.53 2.88 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126.33 15.07 4 8 2 111.81 6.84 4 8 2 117.23 7.06 -4 8 -3 131.68 7.34 -4 8 -3 150.46 17.24 -4 8 -3 118.06 15.30 4 8 3 136.13 7.55 4 8 3 128.02 7.59 4 8 4 250.17 9.80 -4 8 -4 258.59 9.66 -4 8 -4 284.70 22.30 -4 8 -4 279.80 20.74 4 8 4 262.48 10.25 -4 8 -5 1060.55 39.22 4 8 5 1039.38 20.57 4 8 5 1066.95 21.46 4 8 6 227.49 9.94 4 8 6 204.75 9.63 4 8 7 376.05 12.02 4 8 8 36.40 7.25 4 8 9 43.73 7.79 4 8 10 31.69 7.79 -4 9 10 22.88 2.98 -4 9 9 59.36 4.33 -4 9 9 60.11 4.96 -4 9 8 110.21 6.05 -4 9 8 106.66 6.59 -4 9 7 130.04 6.77 4 9 -7 131.81 6.49 -4 9 7 134.67 7.60 -4 9 6 215.85 9.42 4 9 -6 224.08 8.41 4 9 -5 43.93 5.23 -4 9 5 39.75 5.99 -4 9 5 46.48 4.88 -4 9 4 44.15 5.98 -4 9 4 62.07 5.37 -4 9 4 59.44 6.11 4 9 -4 54.50 5.59 -4 9 3 129.41 7.78 4 9 -3 134.10 15.04 4 9 -3 128.36 7.21 -4 9 2 222.11 9.52 4 9 -2 206.06 18.05 4 9 -2 228.70 9.13 -4 9 1 119.45 7.55 4 9 -1 123.96 14.47 -4 9 1 117.18 13.80 -4 9 1 82.95 13.66 4 9 -1 128.53 7.56 -4 9 0 30.99 5.52 4 9 0 35.45 10.80 -4 9 0 49.01 11.08 -4 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10 3 83.10 7.30 4 10 3 77.46 6.82 -4 10 -4 30.05 5.40 4 10 4 30.83 6.46 4 10 4 27.77 5.49 -4 10 -5 309.32 10.16 4 10 5 295.20 11.27 4 10 5 279.34 10.98 -4 10 -6 125.16 6.96 4 10 6 149.36 9.37 4 10 7 54.60 8.55 4 10 8 210.27 10.43 4 10 9 20.74 8.40 -4 11 8 22.05 3.56 -4 11 7 201.66 7.54 -4 11 6 74.82 5.85 -4 11 5 50.64 5.69 4 11 -5 49.36 4.98 -4 11 4 63.55 6.27 4 11 -4 64.57 5.67 -4 11 3 38.08 5.74 4 11 -3 30.06 4.93 -4 11 2 162.80 8.65 4 11 -2 157.35 8.06 -4 11 1 76.15 6.73 4 11 -1 69.84 6.29 -4 11 0 88.51 7.07 4 11 0 89.58 7.02 -4 11 -1 30.48 5.61 4 11 1 36.51 6.23 4 11 1 29.03 5.53 -4 11 -2 79.32 6.64 4 11 2 78.47 7.07 4 11 2 78.21 6.86 -4 11 -3 136.56 7.69 4 11 3 130.95 8.49 4 11 3 136.15 8.09 -4 11 -4 12.97 4.78 4 11 4 16.45 6.99 4 11 4 9.17 4.69 -4 11 -5 121.23 6.72 4 11 5 123.80 9.14 4 11 5 104.09 7.17 -4 11 -6 239.92 8.21 4 11 6 235.98 10.97 4 11 7 116.85 9.83 4 11 8 14.32 8.61 4 11 9 32.67 6.84 4 12 -8 39.16 3.26 -4 12 7 105.21 5.04 -4 12 6 6.94 3.71 -4 12 5 29.70 4.63 -4 12 4 27.56 4.89 4 12 -4 33.07 4.50 -4 12 3 136.07 7.61 4 12 -3 135.66 7.07 -4 12 2 41.94 5.59 4 12 -2 35.78 5.09 -4 12 1 82.17 6.63 4 12 -1 74.32 6.31 -4 12 0 92.48 6.73 4 12 0 74.68 6.41 -4 12 -1 28.04 5.38 4 12 1 32.82 5.46 -4 12 -2 109.96 7.06 4 12 2 96.64 7.39 4 12 2 103.76 7.15 -4 12 -3 71.99 6.06 4 12 3 81.62 7.96 4 12 3 75.00 6.37 -4 12 -4 17.62 4.62 4 12 4 13.49 7.81 4 12 4 18.14 4.80 -4 12 -5 81.99 5.60 4 12 5 83.04 9.34 -4 12 -6 19.71 3.72 4 12 6 15.47 8.96 4 12 7 72.32 9.03 4 12 8 51.79 6.95 -4 13 6 25.94 3.37 -4 13 5 48.12 4.31 -4 13 4 70.20 5.23 -4 13 3 36.98 4.71 4 13 -3 30.67 4.18 -4 13 2 198.70 8.09 4 13 -2 183.90 7.61 -4 13 1 30.52 4.96 4 13 -1 30.77 4.59 -4 13 0 8.01 4.35 4 13 0 2.51 3.97 -4 13 -1 122.42 6.81 4 13 1 116.14 6.88 -4 13 -2 203.78 8.07 4 13 2 188.72 8.13 -4 13 -3 26.32 4.50 4 13 3 15.67 7.35 4 13 3 19.06 4.45 -4 13 -4 34.95 4.31 4 13 4 28.74 8.33 -4 13 -5 44.34 4.29 4 13 5 38.49 8.56 -4 13 -6 57.98 3.95 4 13 6 58.50 7.68 4 13 7 36.75 5.59 -4 14 5 36.17 3.05 -4 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19.42 3.87 -5 -13 -5 -8.88 15.86 5 -13 5 46.36 3.98 -5 -13 -6 8.33 9.87 5 -13 6 9.64 2.60 5 -12 -7 3.45 2.25 -5 -12 7 6.05 2.76 5 -12 -6 29.20 3.61 -5 -12 6 37.12 4.15 5 -12 -5 27.17 3.97 -5 -12 5 26.52 4.60 -5 -12 4 53.25 5.44 5 -12 -4 41.58 4.71 -5 -12 3 108.95 6.93 5 -12 -3 117.36 6.57 5 -12 -2 17.11 4.04 -5 -12 2 21.39 5.10 5 -12 -1 48.26 4.91 -5 -12 1 49.04 5.74 -5 -12 0 25.98 24.54 5 -12 0 18.93 3.77 -5 -12 0 25.52 4.97 -5 -12 -1 28.44 5.05 5 -12 1 29.48 5.17 5 -12 2 51.08 5.67 5 -12 3 35.76 5.14 5 -12 4 18.03 4.57 5 -12 5 22.46 4.23 5 -12 6 26.89 3.94 -5 -12 -7 5.27 15.24 5 -12 7 27.70 3.30 5 -11 -8 19.81 2.80 5 -11 -7 14.86 3.25 -5 -11 7 15.69 3.70 5 -11 -6 16.23 3.92 -5 -11 6 15.12 4.48 -5 -11 5 86.20 6.49 5 -11 -5 86.32 6.09 -5 -11 4 66.03 6.49 5 -11 -4 54.81 5.74 5 -11 -3 8.14 4.20 -5 -11 3 5.96 5.26 -5 -11 2 153.77 8.28 5 -11 -2 163.01 8.37 5 -11 -1 21.53 4.52 -5 -11 1 26.58 5.65 -5 -11 0 476.70 12.87 5 -11 0 477.72 13.27 5 -11 0 478.76 13.02 -5 -11 -1 70.05 6.18 5 -11 1 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11 7 17.19 3.63 -5 11 6 16.81 4.13 5 11 -6 14.67 3.52 -5 11 5 92.42 6.21 5 11 -5 92.23 5.62 -5 11 4 78.16 6.24 5 11 -4 63.67 5.39 -5 11 3 9.96 4.73 5 11 -3 7.27 4.31 -5 11 2 158.25 8.07 5 11 -2 155.71 7.93 -5 11 1 27.76 5.52 5 11 -1 22.17 5.04 -5 11 0 489.59 13.30 5 11 0 478.67 13.44 -5 11 -1 65.71 6.23 -5 11 -1 69.05 5.30 5 11 1 73.95 6.49 -5 11 -2 51.68 5.72 -5 11 -2 64.65 5.14 5 11 2 70.19 6.75 5 11 2 57.03 6.13 -5 11 -3 18.90 4.61 5 11 3 17.35 6.13 5 11 3 11.78 4.59 -5 11 -4 52.95 5.21 5 11 4 56.53 7.14 5 11 4 48.03 5.66 -5 11 -5 46.23 4.96 5 11 5 36.90 7.37 5 11 5 38.41 4.85 5 11 6 43.58 7.72 5 11 7 12.79 7.64 5 11 8 50.08 7.49 -5 12 7 11.59 2.80 -5 12 6 37.88 3.91 -5 12 5 32.98 4.21 5 12 -5 29.86 3.88 -5 12 4 36.50 4.66 5 12 -4 45.30 4.61 -5 12 3 118.47 6.58 5 12 -3 102.25 6.15 -5 12 2 19.96 4.69 5 12 -2 17.47 4.33 -5 12 1 54.29 5.51 5 12 -1 46.58 5.39 -5 12 0 25.79 4.86 5 12 0 16.11 4.65 -5 12 -1 21.93 4.57 5 12 1 17.36 4.76 -5 12 -2 45.06 5.05 5 12 2 44.09 6.77 5 12 2 39.33 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2.37 3.14 -6 -13 1 20.13 3.51 6 -13 -1 11.65 2.46 -6 -13 0 76.22 4.40 -6 -13 -2 5.04 9.56 -6 -13 -3 11.09 10.30 -6 -12 6 28.06 3.03 6 -12 -6 28.61 2.66 -6 -12 5 157.53 5.93 6 -12 -5 158.58 5.67 -6 -12 4 47.95 4.55 6 -12 -4 47.11 3.96 6 -12 -3 29.73 3.76 -6 -12 3 23.55 4.28 -6 -12 2 51.15 4.99 6 -12 -2 59.46 4.57 6 -12 -1 10.05 2.99 -6 -12 1 7.75 4.09 6 -12 0 20.52 3.19 -6 -12 0 22.10 4.46 -6 -12 -1 1.61 20.14 -6 -12 -2 -11.20 23.48 -6 -12 -6 -16.17 13.58 -6 -11 7 66.24 3.83 6 -11 -7 73.01 3.65 -6 -11 6 58.51 4.51 6 -11 -6 55.42 4.15 6 -11 -6 64.15 3.68 6 -11 -5 35.73 4.07 -6 -11 5 32.40 4.61 6 -11 -5 32.61 3.56 -6 -11 4 58.94 5.54 6 -11 -4 61.28 4.20 6 -11 -4 63.06 5.05 6 -11 -3 35.79 4.47 -6 -11 3 35.59 5.38 6 -11 -2 10.29 3.64 -6 -11 2 11.78 4.81 -6 -11 1 79.34 6.34 6 -11 -1 75.25 5.55 -6 -11 0 138.74 7.18 6 -11 0 122.38 6.45 -6 -11 -1 35.11 4.98 6 -11 2 34.54 5.23 6 -11 3 49.45 5.42 6 -11 4 32.73 4.72 6 -11 5 29.38 4.39 6 -11 6 87.81 4.83 6 -10 -8 34.64 2.78 6 -10 -7 7.12 2.90 -6 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3.69 -7 10 4 36.31 3.44 7 10 -4 27.83 4.17 -7 10 3 58.59 5.17 -7 10 3 49.42 4.20 -7 10 3 51.65 4.08 7 10 -3 47.66 4.94 -7 10 2 6.46 3.90 -7 10 2 5.21 3.01 -7 10 2 12.12 3.27 7 10 -2 3.56 3.75 -7 10 1 24.54 4.43 -7 10 1 24.30 3.72 7 10 -1 19.24 4.21 -7 10 0 13.21 3.89 -7 10 0 5.92 3.39 7 10 0 13.30 4.28 -7 10 -1 11.17 3.51 7 10 1 8.99 4.08 -7 10 -2 34.94 4.19 7 10 2 31.54 4.95 7 10 2 33.04 4.65 -7 10 -3 17.40 3.61 7 10 3 15.47 4.93 7 10 3 14.62 3.87 -7 10 -4 18.49 3.45 7 10 4 16.51 5.11 7 10 4 19.87 3.68 -7 10 -5 98.29 5.16 7 10 5 110.33 6.44 -7 10 -6 25.72 3.11 7 10 6 30.75 5.37 -7 10 -7 46.40 2.97 7 10 7 61.21 5.37 -7 11 5 25.12 3.16 7 11 -5 19.89 3.06 -7 11 4 20.42 3.47 7 11 -4 18.89 3.38 -7 11 3 6.24 3.23 7 11 -3 6.36 3.18 -7 11 2 3.19 3.44 7 11 -2 1.30 3.34 -7 11 1 22.28 3.71 -7 11 1 21.03 3.06 7 11 -1 16.09 3.84 -7 11 0 70.19 4.75 -7 11 0 67.09 4.20 7 11 0 58.99 4.94 -7 11 -1 14.77 2.95 7 11 1 11.73 3.59 -7 11 -2 8.04 2.75 7 11 2 9.09 5.45 7 11 2 9.89 3.40 -7 11 -3 41.87 3.46 7 11 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82.28 6.43 8 -3 4 104.00 6.86 8 -3 5 57.14 5.53 8 -3 6 74.08 5.61 8 -3 7 46.31 4.64 8 -3 8 5.18 3.19 8 -3 9 41.21 3.45 -8 -2 10 25.60 2.53 -8 -2 10 20.80 2.76 8 -2 -9 15.57 2.70 -8 -2 9 11.02 2.99 -8 -2 9 14.26 2.91 8 -2 -8 23.23 3.18 -8 -2 8 22.09 3.73 -8 -2 8 15.92 3.43 8 -2 -7 20.02 3.49 -8 -2 7 20.68 4.15 -8 -2 7 17.81 4.03 -8 -2 6 133.35 7.03 8 -2 -6 140.27 6.65 -8 -2 6 142.88 6.54 -8 -2 6 126.62 6.65 8 -2 -6 141.48 6.11 8 -2 -5 15.16 4.15 -8 -2 5 13.39 4.60 -8 -2 5 7.97 3.92 8 -2 -4 70.10 6.01 -8 -2 4 74.54 6.07 8 -2 -3 55.69 5.90 -8 -2 3 57.09 5.88 8 -2 -3 47.67 5.44 8 -2 -2 110.12 7.35 8 -2 -2 111.08 6.92 8 -2 -1 297.89 10.85 8 -2 -1 276.49 10.13 8 -2 0 281.78 10.53 8 -2 0 296.36 10.27 8 -2 1 87.01 6.33 8 -2 1 86.77 6.57 8 -2 2 265.10 9.66 8 -2 2 257.43 9.86 8 -2 3 15.01 4.75 8 -2 3 9.23 3.33 8 -2 4 261.40 9.82 8 -2 5 32.93 4.91 8 -2 6 35.96 4.96 8 -2 6 33.12 4.58 8 -2 7 29.69 4.44 8 -2 8 17.11 3.64 8 -2 9 39.88 3.59 8 -1 -10 5.35 1.99 -8 -1 10 5.40 2.22 -8 -1 10 4.93 2.67 -8 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5.03 -9 -3 -3 84.13 5.18 9 -3 3 74.52 5.53 9 -3 4 58.00 4.92 9 -3 5 37.37 4.17 9 -3 6 15.47 3.31 9 -3 7 27.86 3.20 9 -3 8 25.11 2.60 -9 -2 8 2.68 2.26 -9 -2 7 32.41 3.45 9 -2 -6 14.44 2.95 -9 -2 6 20.14 3.65 -9 -2 6 21.13 3.53 9 -2 -5 19.93 3.72 9 -2 -5 22.63 3.78 -9 -2 5 23.19 3.97 -9 -2 5 23.02 3.98 9 -2 -4 6.58 3.68 9 -2 -4 5.68 3.54 -9 -2 4 9.89 3.99 9 -2 -3 14.88 4.02 9 -2 -3 16.50 4.26 -9 -2 3 11.69 4.42 9 -2 -2 245.34 9.24 -9 -2 2 248.39 9.01 9 -2 -2 233.69 8.65 9 -2 -1 46.60 5.02 9 -2 -1 58.87 5.54 -9 -2 1 60.14 5.71 9 -2 0 209.20 8.62 -9 -2 0 217.49 8.51 9 -2 0 198.92 8.32 9 -2 1 59.09 5.35 -9 -2 -1 54.94 5.36 9 -2 1 52.49 5.14 9 -2 2 87.20 5.73 -9 -2 -2 90.75 5.86 9 -2 2 79.54 5.77 9 -2 3 27.11 4.29 9 -2 3 29.26 3.98 -9 -2 -3 31.98 4.34 9 -2 4 16.29 3.93 9 -2 5 32.03 4.13 9 -2 5 30.80 4.10 9 -2 6 43.30 4.13 9 -2 7 40.31 3.65 9 -2 8 10.13 2.48 -9 -1 8 3.75 2.43 -9 -1 7 74.46 4.54 -9 -1 7 68.55 4.08 9 -1 -6 34.42 3.55 -9 -1 6 27.42 3.76 9 -1 -5 31.42 4.04 -9 -1 5 33.89 4.49 -9 -1 5 39.38 4.30 -9 -1 5 29.78 3.89 9 -1 -4 6.43 3.59 9 -1 -4 9.40 3.80 -9 -1 4 11.65 4.16 9 -1 -3 115.80 6.63 -9 -1 3 106.87 6.44 9 -1 -3 99.54 6.01 9 -1 -2 199.41 8.66 9 -1 -2 190.69 7.71 9 -1 -1 50.92 5.38 9 -1 -1 47.92 5.06 9 -1 0 209.87 8.76 9 -1 0 203.13 8.20 9 -1 1 16.48 4.08 9 -1 1 26.00 4.52 9 -1 2 82.99 5.74 9 -1 2 78.32 5.67 9 -1 3 138.26 6.64 9 -1 3 137.89 6.78 9 -1 4 36.74 4.53 9 -1 5 61.55 4.92 9 -1 5 58.18 4.76 9 -1 6 146.14 6.25 9 -1 6 149.82 5.65 9 -1 7 58.78 4.23 9 -1 8 6.98 2.39 -9 0 8 35.60 3.25 -9 0 8 33.52 3.15 9 0 -7 6.46 2.59 -9 0 7 3.47 2.77 -9 0 7 3.58 2.82 9 0 -6 9.77 2.76 -9 0 6 8.96 3.68 -9 0 6 3.40 3.14 9 0 -5 8.06 3.35 -9 0 5 11.42 4.05 -9 0 5 10.60 3.66 -9 0 5 9.60 3.57 9 0 -4 26.13 4.12 -9 0 4 18.14 4.31 -9 0 4 17.13 3.87 9 0 -3 7.44 3.91 -9 0 3 4.62 3.62 9 0 -2 68.99 5.73 -9 0 2 61.17 5.06 9 0 -1 52.97 5.52 9 0 -1 47.26 5.01 9 0 0 1.03 3.53 9 0 0 0.16 3.94 9 0 1 72.42 5.76 9 0 1 66.91 5.31 9 0 2 18.70 4.19 9 0 2 15.27 4.02 9 0 3 2.14 3.65 9 0 3 6.51 3.55 9 0 4 10.80 3.92 9 0 5 2.18 3.41 9 0 5 0.14 3.73 9 0 6 12.85 3.50 9 0 6 14.24 3.59 9 0 7 7.06 2.92 9 0 8 89.47 4.10 9 1 -8 3.07 2.04 -9 1 8 2.67 2.41 -9 1 8 1.48 2.38 -9 1 7 66.04 4.41 -9 1 7 73.90 4.59 9 1 -7 80.89 4.02 -9 1 6 42.11 4.20 -9 1 6 33.20 4.10 9 1 -6 32.78 3.50 9 1 -5 30.61 3.56 9 1 -5 32.13 3.80 -9 1 5 33.06 4.33 -9 1 5 34.28 4.06 -9 1 5 27.27 4.12 -9 1 4 5.94 3.29 9 1 -4 10.84 3.67 -9 1 4 5.37 3.91 -9 1 4 8.84 3.81 9 1 -3 107.98 6.39 -9 1 3 93.20 6.05 9 1 -2 202.97 8.52 -9 1 2 188.36 7.80 9 1 -1 52.64 5.43 -9 1 1 50.03 4.88 9 1 0 203.68 8.71 -9 1 0 204.17 7.85 9 1 1 18.20 4.19 9 1 1 21.67 4.46 9 1 2 80.18 5.79 9 1 2 75.89 5.29 9 1 3 129.37 6.36 9 1 4 34.11 4.34 9 1 4 37.23 4.93 9 1 5 58.40 4.78 9 1 5 59.89 4.87 9 1 6 150.50 6.05 9 1 6 154.13 5.92 9 1 7 59.13 3.94 9 1 7 63.46 3.87 9 1 8 7.64 2.41 9 2 -8 4.57 2.16 -9 2 8 7.64 2.37 -9 2 8 4.51 2.37 -9 2 7 38.41 3.55 -9 2 7 36.89 3.63 9 2 -7 39.33 3.33 9 2 -6 18.13 3.20 -9 2 6 17.20 3.10 -9 2 6 24.35 3.70 -9 2 6 21.81 3.68 9 2 -5 21.92 3.48 -9 2 5 16.54 3.43 -9 2 5 22.03 4.09 -9 2 5 24.12 3.62 -9 2 5 20.16 3.89 9 2 -4 5.26 3.08 -9 2 4 6.71 3.35 9 2 -4 9.34 3.57 -9 2 4 7.86 3.70 9 2 -3 14.70 3.99 -9 2 3 12.67 4.04 9 2 -2 258.62 9.37 -9 2 2 242.36 8.87 9 2 -1 54.18 5.47 -9 2 1 47.12 4.93 9 2 0 207.86 8.81 -9 2 0 202.07 7.97 9 2 1 49.64 5.24 -9 2 -1 52.24 4.98 -9 2 -2 91.99 5.70 9 2 3 27.86 4.64 9 2 4 12.26 4.26 9 2 4 13.95 3.84 9 2 5 29.44 4.36 9 2 5 29.30 3.88 9 2 6 40.17 3.76 9 2 6 46.77 4.13 9 2 7 35.67 3.32 9 2 7 42.83 3.54 9 3 -8 11.06 2.23 -9 3 8 12.70 2.40 -9 3 7 59.02 3.61 -9 3 7 55.78 3.73 -9 3 7 67.45 4.08 9 3 -7 73.67 3.93 9 3 -6 2.99 2.93 -9 3 6 1.20 2.71 -9 3 6 4.15 2.94 -9 3 6 2.78 3.01 9 3 -5 7.20 3.04 -9 3 5 10.91 3.34 -9 3 5 4.09 3.39 -9 3 5 6.92 3.42 9 3 -4 33.90 3.85 -9 3 4 35.38 4.12 -9 3 4 37.98 4.56 9 3 -3 22.65 3.75 -9 3 3 23.51 4.36 9 3 -2 127.73 6.87 -9 3 2 114.46 6.47 9 3 -2 124.04 6.25 -9 3 1 123.29 6.67 -9 3 0 39.82 4.78 -9 3 -1 187.52 7.87 9 3 1 192.23 8.04 -9 3 -2 29.70 4.30 9 3 2 32.53 5.01 -9 3 -3 74.23 5.17 9 3 3 73.30 5.76 -9 3 -4 60.21 4.59 9 3 4 57.67 5.19 9 3 5 41.13 4.55 9 3 6 21.42 3.64 9 3 7 29.31 3.28 -9 4 7 50.34 3.29 -9 4 7 60.19 3.67 9 4 -7 56.72 3.53 9 4 -6 15.82 3.14 -9 4 6 12.31 2.92 -9 4 6 11.87 2.88 -9 4 6 15.95 3.23 9 4 -5 11.83 3.35 -9 4 5 9.56 3.15 -9 4 5 9.52 3.26 -9 4 5 10.59 3.47 -9 4 4 78.67 5.07 -9 4 4 76.09 5.04 -9 4 4 79.03 5.39 9 4 -4 79.10 4.81 9 4 -3 21.88 3.67 -9 4 3 23.59 4.19 -9 4 2 122.28 6.56 9 4 -2 110.59 5.61 -9 4 1 56.41 5.23 9 4 -1 50.54 5.02 -9 4 0 6.35 3.75 9 4 0 7.72 4.33 -9 4 -1 86.54 5.76 9 4 1 95.03 6.14 -9 4 -2 86.15 5.58 9 4 2 91.30 6.00 -9 4 -3 28.06 4.10 9 4 3 27.65 4.70 -9 4 -4 111.28 5.62 9 4 4 124.61 6.22 -9 4 -5 11.63 2.97 9 4 5 17.99 3.97 9 4 6 15.80 3.39 9 4 7 42.44 3.34 -9 5 7 58.68 3.34 9 5 -7 53.56 3.26 9 5 -6 8.39 2.79 -9 5 6 11.60 2.81 -9 5 6 7.08 2.67 9 5 -5 15.24 3.21 -9 5 5 12.74 3.11 -9 5 5 11.91 3.17 -9 5 4 92.56 5.12 -9 5 4 97.61 5.52 9 5 -4 93.44 5.07 -9 5 3 10.52 3.09 -9 5 3 14.41 3.93 9 5 -3 15.74 3.65 -9 5 2 61.98 5.09 9 5 -2 51.22 4.46 -9 5 1 83.47 5.64 9 5 -1 94.04 5.41 9 5 -1 79.88 4.92 -9 5 0 91.95 5.93 9 5 0 95.13 5.77 -9 5 -1 144.41 6.85 9 5 1 150.31 6.82 -9 5 -2 47.04 4.57 9 5 2 46.83 5.07 -9 5 -3 36.31 4.27 9 5 3 44.27 4.74 -9 5 -4 31.24 3.67 9 5 4 34.56 4.42 -9 5 -5 4.65 2.66 9 5 5 8.26 3.55 -9 5 -6 15.12 2.71 9 5 6 18.88 3.29 9 5 7 95.30 3.91 -9 6 6 12.58 2.52 -9 6 6 17.21 2.72 9 6 -6 10.27 2.56 -9 6 5 51.52 3.67 -9 6 5 59.59 3.99 9 6 -5 54.65 3.95 -9 6 4 111.62 5.27 -9 6 4 117.94 5.55 9 6 -4 117.39 5.33 -9 6 3 9.25 3.38 9 6 -3 4.37 3.19 -9 6 2 10.48 3.38 9 6 -2 12.65 3.31 -9 6 1 179.98 7.19 9 6 -1 155.57 6.25 -9 6 0 12.03 3.59 9 6 0 19.16 3.96 -9 6 -1 155.36 6.73 9 6 1 166.89 6.78 -9 6 -2 1.71 3.27 9 6 2 3.42 3.93 -9 6 -3 13.57 3.30 9 6 3 17.68 3.97 -9 6 -4 30.81 3.54 9 6 4 34.20 4.04 -9 6 -5 28.47 3.24 9 6 5 32.78 3.75 -9 6 -6 47.27 3.11 9 6 6 53.20 3.64 -9 7 6 11.25 1.99 -9 7 5 32.35 3.03 -9 7 5 40.95 3.21 9 7 -5 41.51 3.31 -9 7 4 61.59 3.98 -9 7 4 72.71 4.27 9 7 -4 68.78 4.20 -9 7 3 80.22 4.51 -9 7 3 79.52 4.61 9 7 -3 78.40 4.53 -9 7 2 93.42 5.19 9 7 -2 85.55 4.87 -9 7 1 16.61 3.52 9 7 -1 12.73 3.26 -9 7 0 28.61 3.83 9 7 0 23.23 3.36 -9 7 -1 80.85 4.97 9 7 1 86.53 4.90 -9 7 -2 78.87 4.82 9 7 2 88.84 5.05 -9 7 -3 30.36 3.49 9 7 3 36.77 4.12 -9 7 -4 39.13 3.52 9 7 4 45.78 4.05 -9 7 -5 6.23 2.32 9 7 5 9.20 2.98 -9 8 4 17.53 2.49 -9 8 4 21.34 2.54 9 8 -4 12.48 2.64 -9 8 3 2.57 2.38 -9 8 3 3.32 2.42 9 8 -3 -2.64 2.48 -9 8 2 68.53 4.16 9 8 -2 58.95 4.01 -9 8 1 13.73 3.02 9 8 -1 14.84 3.03 -9 8 0 67.90 4.17 9 8 0 50.62 3.71 -9 8 -1 30.14 3.48 9 8 1 35.86 3.74 -9 8 -2 158.71 5.72 9 8 2 158.56 5.60 -9 8 -3 2.65 2.40 9 8 3 9.38 3.30 -9 8 -4 20.48 2.57 9 8 4 17.05 3.21 -9 9 2 26.52 2.58 9 9 -2 31.32 2.91 -9 9 1 19.53 2.54 -9 9 1 20.37 2.56 9 9 -1 17.96 2.66 -9 9 0 13.60 2.48 -9 9 -1 30.78 2.94 -9 9 -2 23.53 2.63 -9 9 -3 30.03 2.52 10 -7 -1 37.58 2.73 10 -7 0 103.43 3.85 10 -7 1 58.65 3.07 10 -6 -3 5.19 2.18 10 -6 -3 7.41 2.10 -10 -6 3 4.37 2.57 10 -6 -2 23.10 2.86 10 -6 -2 27.74 2.76 -10 -6 2 24.99 3.18 10 -6 -1 125.04 4.63 -10 -6 1 125.21 4.80 10 -6 -1 118.55 4.59 10 -6 0 26.99 3.08 10 -6 0 26.16 2.65 -10 -6 0 26.31 3.25 -10 -6 -1 28.17 3.04 10 -6 1 28.92 3.04 10 -6 2 45.65 3.21 10 -6 3 13.17 2.27 10 -5 -4 3.20 2.17 10 -5 -4 5.40 2.17 -10 -5 4 2.35 2.52 10 -5 -3 161.46 5.40 -10 -5 3 159.71 5.39 10 -5 -3 152.15 5.11 10 -5 -2 9.67 2.88 10 -5 -2 9.62 2.64 -10 -5 2 8.96 3.21 10 -5 -1 12.81 2.93 10 -5 -1 10.56 2.76 -10 -5 1 13.96 3.33 10 -5 0 53.19 3.61 -10 -5 0 52.58 4.01 10 -5 0 52.60 3.93 10 -5 1 23.46 3.15 10 -5 1 29.87 2.95 -10 -5 -1 24.65 3.42 10 -5 2 20.89 3.06 10 -5 3 31.21 3.14 10 -5 4 6.56 2.20 10 -4 -4 8.18 2.55 10 -4 -4 8.15 2.45 -10 -4 4 6.28 2.49 -10 -4 4 6.96 2.87 -10 -4 3 64.65 3.88 10 -4 -3 74.20 4.24 -10 -4 3 79.76 4.40 10 -4 -3 70.89 4.14 10 -4 -2 71.21 4.37 -10 -4 2 73.47 4.53 10 -4 -2 63.53 4.14 10 -4 -1 31.88 3.59 10 -4 -1 32.90 3.54 -10 -4 1 32.63 3.94 10 -4 0 81.58 4.56 -10 -4 0 79.12 4.69 10 -4 0 73.85 4.51 10 -4 1 107.65 4.85 -10 -4 -1 99.76 4.85 10 -4 1 100.83 4.96 10 -4 2 44.71 3.26 -10 -4 -2 37.95 3.46 10 -4 2 46.01 3.84 10 -4 3 75.48 4.19 10 -4 4 11.33 2.64 10 -4 5 18.07 2.43 10 -3 -5 10.72 2.34 -10 -3 5 7.30 2.48 -10 -3 5 5.10 2.54 10 -3 -4 11.46 2.73 10 -3 -4 13.33 2.74 -10 -3 4 12.74 2.89 -10 -3 4 12.81 3.13 10 -3 -3 19.42 3.15 10 -3 -3 20.08 3.25 -10 -3 3 20.00 3.35 -10 -3 3 20.17 3.52 10 -3 -2 42.26 3.91 -10 -3 2 48.64 4.26 10 -3 -2 41.10 3.92 10 -3 -1 9.14 3.11 10 -3 -1 12.54 3.16 -10 -3 1 14.98 3.67 10 -3 0 0.63 3.13 10 -3 0 3.42 2.92 -10 -3 0 7.57 3.46 10 -3 1 15.27 3.51 10 -3 1 20.73 3.30 -10 -3 -1 15.96 3.56 10 -3 2 27.33 3.54 10 -3 2 30.46 3.21 -10 -3 -2 33.00 3.64 10 -3 3 12.05 3.05 10 -3 4 31.95 3.24 10 -3 4 27.55 3.18 10 -3 5 42.04 3.12 -10 -2 6 5.84 2.19 10 -2 -5 5.20 2.36 -10 -2 5 3.97 2.65 -10 -2 5 7.08 2.56 10 -2 -4 3.73 2.67 -10 -2 4 3.48 2.97 -10 -2 4 3.39 2.98 10 -2 -3 29.94 3.58 10 -2 -3 33.98 3.71 -10 -2 3 34.85 3.95 10 -2 -2 33.21 3.74 10 -2 -2 35.39 3.94 -10 -2 2 41.19 4.29 10 -2 -1 44.38 4.14 -10 -2 1 47.13 4.44 10 -2 -1 47.59 4.06 10 -2 0 28.83 3.76 10 -2 0 24.81 3.65 -10 -2 0 25.73 4.08 10 -2 1 30.13 3.68 10 -2 1 34.50 3.74 -10 -2 -1 31.53 4.02 10 -2 2 56.73 3.99 -10 -2 -2 54.82 4.26 10 -2 2 54.33 4.18 10 -2 3 10.35 3.06 -10 -2 -3 11.74 3.31 10 -2 4 6.73 2.80 10 -2 4 4.79 2.90 10 -2 5 14.93 2.64 10 -2 5 11.34 2.66 10 -2 6 3.48 2.01 -10 -1 6 7.73 2.30 -10 -1 5 60.19 3.86 10 -1 -5 56.26 3.45 -10 -1 5 51.27 3.28 10 -1 -4 18.45 3.07 -10 -1 4 16.15 3.18 -10 -1 4 21.51 3.28 10 -1 -3 23.65 3.46 -10 -1 3 29.61 3.85 10 -1 -2 47.85 4.26 -10 -1 2 52.59 4.52 10 -1 -1 15.50 3.31 10 -1 -1 16.83 3.52 -10 -1 1 13.08 3.76 10 -1 0 2.01 3.16 10 -1 0 1.33 3.02 -10 -1 0 1.03 3.57 10 -1 1 47.05 4.24 -10 -1 -1 47.77 4.41 10 -1 1 47.74 4.08 10 -1 2 27.39 3.64 -10 -1 -2 37.78 3.98 -10 -1 -3 45.89 3.79 10 -1 3 44.97 4.01 10 -1 3 51.44 4.22 10 -1 4 32.42 3.23 10 -1 4 37.47 3.78 10 -1 5 43.39 3.41 10 -1 5 53.34 3.43 10 -1 6 49.20 2.96 -10 0 6 25.31 2.76 -10 0 5 6.18 2.74 -10 0 5 6.96 2.75 10 0 -4 3.03 2.71 -10 0 4 -2.11 2.96 -10 0 4 6.45 3.11 10 0 -3 3.93 3.06 -10 0 3 4.23 3.27 10 0 -2 9.34 3.26 -10 0 2 8.59 3.62 10 0 -1 9.15 3.47 -10 0 1 10.31 3.68 10 0 0 -3.49 3.25 -10 0 0 -2.53 3.62 10 0 1 7.38 3.07 10 0 1 7.26 3.26 -10 0 -1 5.04 3.61 10 0 2 3.15 3.03 -10 0 -2 0.19 3.38 10 0 3 7.73 3.01 -10 0 -3 10.09 3.23 10 0 3 9.78 3.51 10 0 4 20.88 3.39 10 0 4 22.52 3.19 10 0 5 18.27 2.98 10 0 5 14.51 2.79 -10 1 6 9.52 2.27 -10 1 5 52.86 3.58 -10 1 5 43.92 3.18 -10 1 4 16.50 3.18 -10 1 4 16.43 3.05 -10 1 4 15.60 2.83 10 1 -3 24.10 3.56 -10 1 3 21.76 3.58 -10 1 3 22.37 3.23 10 1 -2 51.75 4.43 -10 1 2 52.76 4.51 10 1 -1 13.75 3.48 10 1 2 38.07 4.24 10 1 3 51.31 4.27 10 1 4 33.54 3.61 10 1 5 48.81 3.52 -10 2 5 9.42 2.56 -10 2 5 5.87 2.48 -10 2 4 4.96 2.76 -10 2 4 2.47 2.70 -10 2 4 0.47 2.57 -10 2 3 30.68 3.61 -10 2 3 26.34 3.30 -10 2 2 31.72 3.61 10 2 -2 35.56 3.89 -10 2 1 46.99 3.93 10 2 -1 50.89 4.44 -10 2 0 21.30 3.26 10 2 0 27.57 4.08 10 2 1 33.83 4.23 10 2 2 57.70 4.58 10 2 3 11.37 3.48 10 2 4 5.79 3.06 10 2 5 11.48 2.86 -10 3 5 8.42 2.23 -10 3 5 7.17 2.47 -10 3 4 11.84 2.66 -10 3 4 13.76 2.93 -10 3 4 12.87 2.74 -10 3 4 9.25 2.69 -10 3 3 15.40 3.00 -10 3 3 18.74 3.23 -10 3 3 18.24 3.19 -10 3 3 18.54 3.02 -10 3 2 35.50 3.69 -10 3 1 10.42 3.01 10 3 -1 11.22 3.29 -10 3 0 3.50 2.85 10 3 0 6.16 3.54 -10 3 -1 12.33 3.08 10 3 1 19.14 3.77 10 3 2 33.44 3.97 10 3 3 16.03 3.39 10 3 4 33.46 3.44 10 3 5 40.29 3.21 -10 4 5 33.16 2.78 -10 4 4 7.65 2.34 -10 4 4 6.61 2.46 -10 4 3 63.59 3.87 -10 4 3 63.39 3.59 -10 4 3 72.59 3.80 -10 4 2 65.65 4.04 -10 4 1 28.71 3.39 10 4 -1 37.23 3.75 -10 4 0 81.10 4.42 10 4 0 79.81 4.54 -10 4 -1 95.63 4.66 10 4 1 106.05 5.04 -10 4 -2 39.17 3.35 10 4 2 46.24 4.00 -10 4 -3 66.83 3.68 10 4 3 72.11 4.25 10 4 4 12.39 2.95 10 4 5 21.57 2.64 -10 5 4 2.91 1.90 -10 5 4 0.13 2.12 -10 5 3 128.15 4.65 -10 5 3 117.15 4.07 -10 5 2 6.01 2.51 -10 5 2 8.38 2.66 -10 5 1 11.10 2.96 -10 5 0 51.86 3.69 10 5 0 59.75 3.94 -10 5 -1 24.96 3.07 10 5 1 24.21 3.46 -10 5 -2 24.47 2.98 10 5 2 22.56 3.24 -10 5 -3 29.29 2.85 10 5 3 42.47 3.50 10 5 4 8.62 2.54 -10 6 3 6.26 2.15 -10 6 3 3.48 2.07 -10 6 2 22.72 2.69 -10 6 2 24.76 2.80 -10 6 1 124.74 4.80 -10 6 0 22.81 2.80 -10 6 -1 27.70 2.91 10 6 1 31.13 3.10 -10 6 -2 46.75 3.10 10 6 2 50.27 3.52 10 6 3 13.26 2.73 -10 7 1 30.22 2.51 -10 7 1 31.40 2.56 -10 7 0 96.04 3.78 -10 7 -1 50.32 2.92 -11 -2 1 47.33 2.88 11 -2 0 14.67 2.33 11 -2 1 26.79 2.49 -11 -1 1 2.18 2.21 -11 -1 0 -1.40 2.21 11 -1 0 0.02 2.29 11 -1 1 10.45 2.39 11 -1 2 47.06 2.81 -11 0 2 1.45 1.91 -11 0 1 5.00 2.24 -11 0 0 34.15 2.84 11 0 0 41.14 3.04 -11 0 -1 19.13 2.43 11 0 1 22.29 2.64 11 0 2 16.01 2.31 -11 1 1 5.40 2.16 -11 1 0 -2.06 2.22 -11 1 -1 6.72 2.18 11 1 1 10.64 2.43 -11 2 1 42.79 2.70 -11 2 0 12.34 2.17 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 55056 _shelx_shelxl_version_number 2014/7 _olex2_submission_special_instructions 'No special instructions were received' 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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.5103(7) 0.2202(5) 0.4721(5) 0.0222(14) Uani 1 1 d . . . . . O5 O 0.5465(9) 0.5224(5) 0.5538(6) 0.0293(17) Uani 1 1 d D . . . . O6 O 0.7133(8) 0.1575(6) 0.2686(6) 0.0295(16) Uani 1 1 d . . . . . O7 O 0.7285(8) 0.3462(5) 0.5446(5) 0.0235(15) Uani 1 1 d . . . . . O9 O 0.5551(8) 0.3530(6) 0.2026(6) 0.0283(16) Uani 1 1 d . . . . . H9 H 0.5828 0.3128 0.1540 0.042 Uiso 1 1 calc R . . . . O11 O 0.9844(9) 0.0960(6) 0.3177(6) 0.0350(18) Uani 1 1 d . . . . . H11 H 0.9373 0.1191 0.2636 0.053 Uiso 1 1 calc GR . . . . C13 C 0.9781(13) 0.1614(8) 0.4054(9) 0.030(2) Uani 1 1 d . . . . . C15 C 0.8507(11) 0.2243(7) 0.4218(8) 0.0217(19) Uani 1 1 d . . . . . C17 C 0.7224(11) 0.2166(7) 0.3509(7) 0.0196(19) Uani 1 1 d . . . . . C18 C 0.6380(11) 0.3764(7) 0.4456(8) 0.0209(19) Uani 1 1 d . . . . . C20 C 0.5876(10) 0.2795(7) 0.3867(7) 0.0179(18) Uani 1 1 d . . . . . C21 C 0.9684(12) 0.2882(8) 0.5946(9) 0.027(2) Uani 1 1 d . . . . . H21 H 0.9644 0.3272 0.6602 0.033 Uiso 1 1 calc R . . . . C26 C 0.4983(13) 0.4303(8) 0.4983(10) 0.029(2) Uani 1 1 d . . . . . H26 H 0.4489 0.3856 0.5529 0.035 Uiso 1 1 calc R . . . . C30 C 0.7312(12) 0.4479(7) 0.3758(9) 0.028(2) Uani 1 1 d . . . . . H30A H 0.7866 0.4920 0.4253 0.042 Uiso 1 1 calc GR . . . . H30B H 0.6665 0.4873 0.3278 0.042 Uiso 1 1 calc GR . . . . H30C H 0.8000 0.4101 0.3298 0.042 Uiso 1 1 calc GR . . . . C31 C 0.3421(11) 0.3633(8) 0.3334(9) 0.026(2) Uani 1 1 d . . . . . H31A H 0.2793 0.3207 0.3805 0.032 Uiso 1 1 calc R . . . . H31B H 0.2820 0.3851 0.2690 0.032 Uiso 1 1 calc R . . . . C32 C 1.1017(11) 0.1667(9) 0.4776(10) 0.032(2) Uani 1 1 d . . . . . H32 H 1.1872 0.1285 0.4631 0.038 Uiso 1 1 calc R . . . . C36 C 0.4759(11) 0.3002(7) 0.2896(8) 0.023(2) Uani 1 1 d . . . . . H36 H 0.4388 0.2359 0.2594 0.028 Uiso 1 1 calc R . . . . C37 C 0.3898(12) 0.4580(8) 0.4033(10) 0.030(2) Uani 1 1 d . . . . . H37 H 0.4399 0.5057 0.3523 0.036 Uiso 1 1 calc R . . . . C38 C 0.8499(11) 0.2877(7) 0.5198(8) 0.0215(19) Uani 1 1 d . . . . . C40 C 1.0959(12) 0.2293(10) 0.5710(11) 0.037(3) Uani 1 1 d . . . . . H40 H 1.1783 0.2326 0.6196 0.044 Uiso 1 1 calc R . . . . O2 O 0.5028(7) 0.3614(5) 0.9618(5) 0.0224(14) Uani 1 1 d . . . . . H2 H 0.5819 0.3809 0.9337 0.034 Uiso 1 1 calc R . . . . O3 O 0.3267(8) 0.2240(5) 1.0608(6) 0.0249(15) Uani 1 1 d . . . . . O4 O 0.5448(8) 0.0746(5) 1.0752(6) 0.0269(16) Uani 1 1 d D . . . . O8 O 0.4481(8) 0.2110(6) 0.7053(6) 0.0276(15) Uani 1 1 d D . . . . O10 O 0.2615(8) 0.3934(6) 0.7743(6) 0.0300(17) Uani 1 1 d . . . . . O12 O -0.0064(9) 0.4355(7) 0.8443(7) 0.0372(19) Uani 1 1 d . . . . . H12 H 0.0701 0.4647 0.8237 0.056 Uiso 1 1 calc GR . . . . C14 C 0.2781(10) 0.3390(8) 0.8575(8) 0.021(2) Uani 1 1 d . . . . . C16 C 0.1643(11) 0.3284(8) 0.9456(9) 0.025(2) Uani 1 1 d . . . . . C19 C 0.1926(11) 0.2709(8) 1.0436(9) 0.025(2) Uani 1 1 d . . . . . C22 C 0.3182(11) 0.1110(8) 0.8990(9) 0.027(2) Uani 1 1 d . . . . . H22A H 0.3056 0.0546 0.9492 0.041 Uiso 1 1 calc GR . . . . H22B H 0.3706 0.0896 0.8321 0.041 Uiso 1 1 calc GR . . . . H22C H 0.2213 0.1371 0.8780 0.041 Uiso 1 1 calc GR . . . . C23 C 0.4315(11) 0.2922(7) 0.8868(7) 0.0175(18) Uani 1 1 d . . . . . C24 C 0.5303(10) 0.2716(8) 0.7844(8) 0.022(2) Uani 1 1 d . . . . . H24 H 0.5534 0.3363 0.7481 0.027 Uiso 1 1 calc R . . . . C27 C 0.6604(11) 0.1287(8) 0.8971(9) 0.027(2) Uani 1 1 d . . . . . H27 H 0.6099 0.0753 0.8537 0.033 Uiso 1 1 calc R . . . . C28 C 0.5628(11) 0.1572(7) 0.9965(8) 0.0211(19) Uani 1 1 d . . . . . H28 H 0.6123 0.2127 1.0369 0.025 Uiso 1 1 calc R . . . . C29 C 0.4090(11) 0.1936(7) 0.9591(7) 0.0193(19) Uani 1 1 d . . . . . C33 C 0.0249(12) 0.3780(8) 0.9363(9) 0.029(2) Uani 1 1 d . . . . . C34 C 0.6777(11) 0.2225(9) 0.8203(9) 0.029(2) Uani 1 1 d . . . . . H34A H 0.7379 0.2722 0.8602 0.035 Uiso 1 1 calc R . . . . H34B H 0.7322 0.2030 0.7526 0.035 Uiso 1 1 calc R . . . . C35 C -0.0803(11) 0.3707(9) 1.0223(11) 0.036(3) Uani 1 1 d . . . . . H35 H -0.1725 0.4032 1.0158 0.044 Uiso 1 1 calc R . . . . C39 C 0.8155(13) 0.0909(10) 0.9331(11) 0.040(3) Uani 1 1 d . . . . . H39A H 0.8646 0.1417 0.9780 0.060 Uiso 1 1 calc GR . . . . H39B H 0.8746 0.0770 0.8669 0.060 Uiso 1 1 calc GR . . . . H39C H 0.8049 0.0304 0.9772 0.060 Uiso 1 1 calc GR . . . . C41 C -0.0471(12) 0.3153(9) 1.1167(11) 0.040(3) Uani 1 1 d . . . . . H41 H -0.1182 0.3114 1.1743 0.048 Uiso 1 1 calc R . . . . C42 C 0.0888(12) 0.2644(8) 1.1306(9) 0.031(2) Uani 1 1 d . . . . . H42 H 0.1090 0.2273 1.1960 0.037 Uiso 1 1 calc R . . . . O25 O 0.3047(10) 0.0251(8) 0.2402(8) 0.043(2) Uani 1 1 d D . . . . C0AA C 0.2467(14) 0.5078(11) 0.4493(14) 0.051(4) Uani 1 1 d . . . . . H0AA H 0.2072 0.4678 0.5103 0.076 Uiso 1 1 calc GR . . . . H0AB H 0.1732 0.5126 0.3897 0.076 Uiso 1 1 calc GR . . . . H0AC H 0.2702 0.5743 0.4768 0.076 Uiso 1 1 calc GR . . . . H1 H 0.516(11) 0.146(8) 0.453(8) 0.01(2) Uiso 1 1 d . . . . . H8 H 0.425(18) 0.229(13) 0.641(6) 0.08(6) Uiso 1 1 d D . . . . H5 H 0.597(9) 0.516(7) 0.617(5) 0.01(2) Uiso 1 1 d D . . . . H4 H 0.460(6) 0.046(6) 1.067(8) 0.01(2) Uiso 1 1 d D . . . . H25A H 0.331(11) 0.007(7) 0.178(4) 0.01(2) Uiso 1 1 d D . . . . H25B H 0.230(16) 0.02(2) 0.280(17) 0.14(10) Uiso 1 1 d 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 O1 0.028(3) 0.022(3) 0.016(3) 0.003(3) 0.006(3) -0.005(3) O5 0.053(5) 0.017(3) 0.018(4) -0.003(3) -0.013(3) 0.005(3) O6 0.038(4) 0.033(4) 0.017(4) -0.003(3) -0.002(3) 0.004(3) O7 0.035(4) 0.021(3) 0.014(3) 0.003(3) -0.011(3) 0.006(3) O9 0.037(4) 0.034(4) 0.013(3) 0.001(3) 0.004(3) 0.000(3) O11 0.040(4) 0.044(5) 0.021(4) -0.006(3) 0.001(3) 0.017(4) C13 0.038(6) 0.024(5) 0.028(6) 0.013(4) 0.009(5) 0.004(4) C15 0.031(5) 0.021(4) 0.014(4) -0.001(4) 0.009(4) 0.001(4) C17 0.039(5) 0.010(4) 0.010(4) 0.002(3) 0.003(4) 0.000(4) C18 0.025(4) 0.019(4) 0.020(5) 0.001(4) -0.001(4) 0.004(4) C20 0.026(4) 0.016(4) 0.011(4) 0.004(4) 0.002(4) -0.001(4) C21 0.033(5) 0.026(5) 0.023(5) 0.002(4) -0.007(4) 0.005(4) C26 0.041(6) 0.022(5) 0.025(5) 0.000(4) -0.014(5) 0.009(5) C30 0.032(5) 0.019(5) 0.032(6) -0.001(4) -0.007(4) -0.008(4) C31 0.027(5) 0.031(5) 0.021(5) -0.001(4) -0.010(4) -0.001(4) C32 0.014(4) 0.039(6) 0.043(7) 0.006(5) 0.008(4) 0.004(4) C36 0.030(5) 0.024(5) 0.016(5) 0.004(4) 0.001(4) -0.011(4) C37 0.020(5) 0.034(6) 0.036(6) 0.005(5) -0.005(4) 0.005(4) C38 0.025(5) 0.015(4) 0.024(5) -0.003(4) -0.003(4) 0.001(4) C40 0.019(5) 0.044(7) 0.046(7) 0.015(6) -0.011(4) 0.004(5) O2 0.027(3) 0.021(3) 0.019(3) -0.005(3) -0.001(3) -0.009(3) O3 0.030(4) 0.028(4) 0.017(3) 0.006(3) 0.004(3) 0.001(3) O4 0.029(4) 0.021(3) 0.031(4) 0.004(3) -0.006(3) -0.003(3) O8 0.034(4) 0.038(4) 0.011(3) -0.001(3) 0.000(3) -0.005(3) O10 0.033(4) 0.039(4) 0.018(4) 0.005(3) -0.005(3) 0.002(3) O12 0.036(4) 0.040(4) 0.035(5) -0.002(4) -0.011(4) 0.008(4) C14 0.024(5) 0.027(5) 0.011(5) -0.005(4) -0.004(4) -0.002(4) C16 0.024(5) 0.029(5) 0.021(5) -0.010(4) 0.002(4) -0.001(4) C19 0.024(5) 0.026(5) 0.026(5) -0.009(4) 0.011(4) -0.007(4) C22 0.026(5) 0.028(5) 0.028(6) -0.001(4) 0.002(4) 0.001(4) C23 0.031(5) 0.013(4) 0.009(4) -0.001(3) -0.004(4) -0.004(4) C24 0.019(4) 0.031(5) 0.017(5) 0.000(4) -0.001(4) -0.004(4) C27 0.025(5) 0.033(6) 0.024(5) -0.011(4) -0.004(4) 0.006(4) C28 0.033(5) 0.012(4) 0.019(5) 0.005(4) -0.005(4) 0.005(4) C29 0.026(5) 0.021(5) 0.011(4) -0.001(4) 0.006(4) -0.001(4) C33 0.036(6) 0.025(5) 0.025(6) -0.007(4) -0.008(4) -0.004(4) C34 0.020(5) 0.045(6) 0.022(5) -0.002(5) -0.005(4) 0.008(5) C35 0.015(4) 0.040(6) 0.054(8) -0.025(6) 0.005(5) 0.005(4) C39 0.036(6) 0.046(7) 0.038(7) -0.002(6) -0.006(5) 0.012(5) C41 0.028(6) 0.046(7) 0.045(7) -0.017(6) 0.018(5) -0.010(5) C42 0.034(6) 0.030(6) 0.028(6) 0.002(5) 0.008(4) -0.009(4) O25 0.030(4) 0.069(6) 0.030(5) 0.014(5) -0.002(4) -0.007(4) C0AA 0.032(6) 0.050(8) 0.070(10) -0.022(7) -0.006(6) 0.015(6) 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C20 O1 H1 111(6) . . ? C26 O5 H5 117(7) . . ? C38 O7 C18 114.7(7) . . ? C36 O9 H9 109.5 . . ? C13 O11 H11 109.5 . . ? O11 C13 C15 121.1(10) . . ? O11 C13 C32 117.8(10) . . ? C32 C13 C15 121.1(10) . . ? C13 C15 C17 121.3(9) . . ? C13 C15 C38 117.5(9) . . ? C17 C15 C38 120.9(8) . . ? O6 C17 C15 123.6(9) . . ? O6 C17 C20 120.7(9) . . ? C15 C17 C20 115.5(8) . . ? O7 C18 C20 106.9(7) . . ? O7 C18 C26 104.1(7) . . ? O7 C18 C30 107.6(8) . . ? C20 C18 C26 109.4(8) . . ? C30 C18 C20 116.3(8) . . ? C30 C18 C26 111.7(8) . . ? O1 C20 C17 105.7(7) . . ? O1 C20 C18 106.2(7) . . ? O1 C20 C36 107.8(7) . . ? C17 C20 C18 110.9(8) . . ? C17 C20 C36 113.5(7) . . ? C18 C20 C36 112.1(7) . . ? C38 C21 H21 120.3 . . ? C38 C21 C40 119.3(10) . . ? C40 C21 H21 120.3 . . ? O5 C26 C18 109.2(9) . . ? O5 C26 H26 110.2 . . ? O5 C26 C37 108.3(8) . . ? C18 C26 H26 110.2 . . ? C37 C26 C18 108.8(9) . . ? C37 C26 H26 110.2 . . ? C18 C30 H30A 109.5 . . ? C18 C30 H30B 109.5 . . ? C18 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? H31A C31 H31B 107.7 . . ? C36 C31 H31A 108.8 . . ? C36 C31 H31B 108.8 . . ? C36 C31 C37 113.7(8) . . ? C37 C31 H31A 108.8 . . ? C37 C31 H31B 108.8 . . ? C13 C32 H32 120.4 . . ? C40 C32 C13 119.2(9) . . ? C40 C32 H32 120.4 . . ? O9 C36 C20 107.6(7) . . ? O9 C36 C31 110.9(8) . . ? O9 C36 H36 109.4 . . ? C20 C36 C31 110.2(8) . . ? C20 C36 H36 109.4 . . ? C31 C36 H36 109.4 . . ? C26 C37 C31 111.4(9) . . ? C26 C37 H37 108.6 . . ? C26 C37 C0AA 111.7(10) . . ? C31 C37 H37 108.6 . . ? C0AA C37 C31 107.9(9) . . ? C0AA C37 H37 108.6 . . ? O7 C38 C15 121.0(8) . . ? O7 C38 C21 117.9(9) . . ? C21 C38 C15 121.1(9) . . ? C21 C40 H40 119.2 . . ? C32 C40 C21 121.6(10) . . ? C32 C40 H40 119.2 . . ? C23 O2 H2 109.5 . . ? C19 O3 C29 116.4(7) . . ? C28 O4 H4 111(6) . . ? C24 O8 H8 124(10) . . ? C33 O12 H12 109.5 . . ? O10 C14 C16 122.9(9) . . ? O10 C14 C23 121.4(8) . . ? C16 C14 C23 114.8(8) . . ? C19 C16 C14 120.9(9) . . ? C33 C16 C14 120.9(10) . . ? C33 C16 C19 118.2(9) . . ? O3 C19 C16 121.7(8) . . ? O3 C19 C42 116.6(10) . . ? C42 C19 C16 121.6(10) . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C29 C22 H22A 109.5 . . ? C29 C22 H22B 109.5 . . ? C29 C22 H22C 109.5 . . ? O2 C23 C14 105.9(7) . . ? O2 C23 C24 110.5(7) . . ? O2 C23 C29 104.8(7) . . ? C14 C23 C29 110.0(7) . . ? C24 C23 C14 114.2(7) . . ? C24 C23 C29 110.9(7) . . ? O8 C24 C23 108.8(7) . . ? O8 C24 H24 108.3 . . ? O8 C24 C34 112.3(9) . . ? C23 C24 H24 108.3 . . ? C34 C24 C23 110.9(8) . . ? C34 C24 H24 108.3 . . ? C28 C27 H27 108.7 . . ? C28 C27 C34 108.2(8) . . ? C28 C27 C39 112.8(9) . . ? C34 C27 H27 108.7 . . ? C39 C27 H27 108.7 . . ? C39 C27 C34 109.6(9) . . ? O4 C28 C27 112.0(8) . . ? O4 C28 H28 107.9 . . ? O4 C28 C29 109.0(8) . . ? C27 C28 H28 107.9 . . ? C27 C28 C29 112.1(8) . . ? C29 C28 H28 107.9 . . ? O3 C29 C22 108.1(7) . . ? O3 C29 C23 106.3(7) . . ? O3 C29 C28 107.7(7) . . ? C22 C29 C23 114.2(8) . . ? C28 C29 C22 112.4(8) . . ? C28 C29 C23 107.8(7) . . ? O12 C33 C16 120.3(10) . . ? O12 C33 C35 119.2(10) . . ? C35 C33 C16 120.5(10) . . ? C24 C34 C27 114.8(8) . . ? C24 C34 H34A 108.6 . . ? C24 C34 H34B 108.6 . . ? C27 C34 H34A 108.6 . . ? C27 C34 H34B 108.6 . . ? H34A C34 H34B 107.5 . . ? C33 C35 H35 120.3 . . ? C41 C35 C33 119.3(10) . . ? C41 C35 H35 120.3 . . ? C27 C39 H39A 109.5 . . ? C27 C39 H39B 109.5 . . ? C27 C39 H39C 109.5 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C35 C41 H41 118.6 . . ? C35 C41 C42 122.8(10) . . ? C42 C41 H41 118.6 . . ? C19 C42 C41 117.6(11) . . ? C19 C42 H42 121.2 . . ? C41 C42 H42 121.2 . . ? H25A O25 H25B 135(10) . . ? C37 C0AA H0AA 109.5 . . ? C37 C0AA H0AB 109.5 . . ? C37 C0AA H0AC 109.5 . . ? H0AA C0AA H0AB 109.5 . . ? H0AA C0AA H0AC 109.5 . . ? H0AB C0AA H0AC 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C20 1.451(10) . ? O1 H1 1.01(10) . ? O5 C26 1.449(13) . ? O5 H5 0.87(3) . ? O6 C17 1.248(11) . ? O7 C18 1.471(11) . ? O7 C38 1.361(11) . ? O9 H9 0.8200 . ? O9 C36 1.428(11) . ? O11 H11 0.8200 . ? O11 C13 1.349(14) . ? C13 C15 1.420(14) . ? C13 C32 1.390(16) . ? C15 C17 1.416(14) . ? C15 C38 1.428(13) . ? C17 C20 1.522(13) . ? C18 C20 1.525(13) . ? C18 C26 1.563(14) . ? C18 C30 1.505(13) . ? C20 C36 1.538(13) . ? C21 H21 0.9300 . ? C21 C38 1.372(14) . ? C21 C40 1.405(15) . ? C26 H26 0.9800 . ? C26 C37 1.521(14) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C31 C36 1.545(14) . ? C31 C37 1.559(15) . ? C32 H32 0.9300 . ? C32 C40 1.379(18) . ? C36 H36 0.9800 . ? C37 H37 0.9800 . ? C37 C0AA 1.535(15) . ? C40 H40 0.9300 . ? O2 H2 0.8200 . ? O2 C23 1.422(11) . ? O3 C19 1.360(12) . ? O3 C29 1.462(10) . ? O4 C28 1.443(11) . ? O4 H4 0.85(3) . ? O8 C24 1.430(12) . ? O8 H8 0.82(3) . ? O10 C14 1.226(12) . ? O12 H12 0.8200 . ? O12 C33 1.352(14) . ? C14 C16 1.459(13) . ? C14 C23 1.537(13) . ? C16 C19 1.405(15) . ? C16 C33 1.408(14) . ? C19 C42 1.385(13) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C22 C29 1.532(14) . ? C23 C24 1.519(12) . ? C23 C29 1.572(12) . ? C24 H24 0.9800 . ? C24 C34 1.522(13) . ? C27 H27 0.9800 . ? C27 C28 1.508(13) . ? C27 C34 1.545(16) . ? C27 C39 1.527(15) . ? C28 H28 0.9800 . ? C28 C29 1.516(13) . ? C33 C35 1.385(15) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 H35 0.9300 . ? C35 C41 1.364(18) . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C41 H41 0.9300 . ? C41 C42 1.394(16) . ? C42 H42 0.9300 . ? O25 H25A 0.81(3) . ? O25 H25B 0.82(3) . ? C0AA H0AA 0.9600 . ? C0AA H0AB 0.9600 . ? C0AA H0AC 0.9600 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C20 C36 O9 -176.4(7) . . . . ? O1 C20 C36 C31 62.6(9) . . . . ? O5 C26 C37 C31 175.7(9) . . . . ? O5 C26 C37 C0AA -63.5(13) . . . . ? O6 C17 C20 O1 92.1(10) . . . . ? O6 C17 C20 C18 -153.2(8) . . . . ? O6 C17 C20 C36 -25.9(12) . . . . ? O7 C18 C20 O1 55.6(9) . . . . ? O7 C18 C20 C17 -58.8(9) . . . . ? O7 C18 C20 C36 173.1(7) . . . . ? O7 C18 C26 O5 66.2(9) . . . . ? O7 C18 C26 C37 -175.7(8) . . . . ? O11 C13 C15 C17 3.6(14) . . . . ? O11 C13 C15 C38 177.0(9) . . . . ? O11 C13 C32 C40 -177.0(10) . . . . ? C13 C15 C17 O6 -2.0(14) . . . . ? C13 C15 C17 C20 173.0(8) . . . . ? C13 C15 C38 O7 -176.6(9) . . . . ? C13 C15 C38 C21 0.4(14) . . . . ? C13 C32 C40 C21 -0.3(17) . . . . ? C15 C13 C32 C40 4.3(15) . . . . ? C15 C17 C20 O1 -83.1(9) . . . . ? C15 C17 C20 C18 31.6(11) . . . . ? C15 C17 C20 C36 158.9(8) . . . . ? C17 C15 C38 O7 -3.2(14) . . . . ? C17 C15 C38 C21 173.8(10) . . . . ? C17 C20 C36 O9 -59.6(10) . . . . ? C17 C20 C36 C31 179.3(8) . . . . ? C18 O7 C38 C15 -27.5(12) . . . . ? C18 O7 C38 C21 155.5(9) . . . . ? C18 C20 C36 O9 67.1(10) . . . . ? C18 C20 C36 C31 -54.0(10) . . . . ? C18 C26 C37 C31 57.1(11) . . . . ? C18 C26 C37 C0AA 177.9(9) . . . . ? C20 C18 C26 O5 -179.8(8) . . . . ? C20 C18 C26 C37 -61.7(10) . . . . ? C26 C18 C20 O1 -56.5(9) . . . . ? C26 C18 C20 C17 -170.9(7) . . . . ? C26 C18 C20 C36 61.0(10) . . . . ? C30 C18 C20 O1 175.8(8) . . . . ? C30 C18 C20 C17 61.4(10) . . . . ? C30 C18 C20 C36 -66.6(10) . . . . ? C30 C18 C26 O5 -49.6(11) . . . . ? C30 C18 C26 C37 68.4(11) . . . . ? C32 C13 C15 C17 -177.7(9) . . . . ? C32 C13 C15 C38 -4.3(14) . . . . ? C36 C31 C37 C26 -52.4(12) . . . . ? C36 C31 C37 C0AA -175.3(10) . . . . ? C37 C31 C36 O9 -70.0(11) . . . . ? C37 C31 C36 C20 49.1(11) . . . . ? C38 O7 C18 C20 57.6(10) . . . . ? C38 O7 C18 C26 173.3(8) . . . . ? C38 O7 C18 C30 -68.0(10) . . . . ? C38 C15 C17 O6 -175.1(9) . . . . ? C38 C15 C17 C20 -0.1(13) . . . . ? C38 C21 C40 C32 -3.5(17) . . . . ? C40 C21 C38 O7 -179.5(10) . . . . ? C40 C21 C38 C15 3.4(16) . . . . ? O2 C23 C24 O8 -173.6(8) . . . . ? O2 C23 C24 C34 62.5(10) . . . . ? O2 C23 C29 O3 54.8(9) . . . . ? O2 C23 C29 C22 173.9(8) . . . . ? O2 C23 C29 C28 -60.4(9) . . . . ? O3 C19 C42 C41 177.5(9) . . . . ? O4 C28 C29 O3 58.3(9) . . . . ? O4 C28 C29 C22 -60.7(10) . . . . ? O4 C28 C29 C23 172.5(7) . . . . ? O8 C24 C34 C27 -70.5(11) . . . . ? O10 C14 C16 C19 -175.4(10) . . . . ? O10 C14 C16 C33 2.8(15) . . . . ? O10 C14 C23 O2 92.0(10) . . . . ? O10 C14 C23 C24 -29.9(13) . . . . ? O10 C14 C23 C29 -155.3(9) . . . . ? O12 C33 C35 C41 -178.0(10) . . . . ? C14 C16 C19 O3 0.8(15) . . . . ? C14 C16 C19 C42 176.6(10) . . . . ? C14 C16 C33 O12 0.8(15) . . . . ? C14 C16 C33 C35 -177.5(9) . . . . ? C14 C23 C24 O8 -54.3(10) . . . . ? C14 C23 C24 C34 -178.3(9) . . . . ? C14 C23 C29 O3 -58.6(9) . . . . ? C14 C23 C29 C22 60.5(9) . . . . ? C14 C23 C29 C28 -173.8(7) . . . . ? C16 C14 C23 O2 -77.7(10) . . . . ? C16 C14 C23 C24 160.5(8) . . . . ? C16 C14 C23 C29 35.0(11) . . . . ? C16 C19 C42 C41 1.4(16) . . . . ? C16 C33 C35 C41 0.4(16) . . . . ? C19 O3 C29 C22 -66.3(10) . . . . ? C19 O3 C29 C23 56.8(10) . . . . ? C19 O3 C29 C28 172.0(8) . . . . ? C19 C16 C33 O12 179.0(9) . . . . ? C19 C16 C33 C35 0.6(15) . . . . ? C23 C14 C16 C19 -5.9(13) . . . . ? C23 C14 C16 C33 172.3(9) . . . . ? C23 C24 C34 C27 51.4(11) . . . . ? C24 C23 C29 O3 174.1(7) . . . . ? C24 C23 C29 C22 -66.8(10) . . . . ? C24 C23 C29 C28 58.9(9) . . . . ? C27 C28 C29 O3 -177.1(8) . . . . ? C27 C28 C29 C22 63.9(10) . . . . ? C27 C28 C29 C23 -62.9(10) . . . . ? C28 C27 C34 C24 -53.0(11) . . . . ? C29 O3 C19 C16 -28.8(13) . . . . ? C29 O3 C19 C42 155.2(9) . . . . ? C29 C23 C24 O8 70.6(10) . . . . ? C29 C23 C24 C34 -53.3(10) . . . . ? C33 C16 C19 O3 -177.4(9) . . . . ? C33 C16 C19 C42 -1.6(15) . . . . ? C33 C35 C41 C42 -0.6(17) . . . . ? C34 C27 C28 O4 -178.0(8) . . . . ? C34 C27 C28 C29 59.1(10) . . . . ? C35 C41 C42 C19 -0.3(17) . . . . ? C39 C27 C28 O4 -56.6(12) . . . . ? C39 C27 C28 C29 -179.5(9) . . . . ? C39 C27 C34 C24 -176.3(9) . . . . ?