#------------------------------------------------------------------------------ #$Date: 2020-06-04 04:43:34 +0300 (Thu, 04 Jun 2020) $ #$Revision: 252628 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/06/7240605.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_7240605 loop_ _publ_author_name 'Prohens, Rafel' 'Barbas, Rafael' 'Bofill, Lidia' 'de Sande, Dafne' 'Font-Bardia, Merce' _publ_section_title ; Crystal Engineering of Nutraceutical Phytosterols: New Cocrystal Solid-Solutions ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00704H _journal_year 2020 _chemical_formula_moiety '4(C29 H50 O), C7 H6 O5' _chemical_formula_sum 'C123 H206 O9' _chemical_formula_weight 1828.87 _chemical_name_systematic 'Sitosterol Gallic acid cocrystal' _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 geom _audit_creation_method SHELXL-2018/1 _audit_update_record ; 2020-05-01 deposited with the CCDC. 2020-06-03 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.002(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.7439(5) _cell_length_b 13.6989(6) _cell_length_c 38.1228(19) _cell_measurement_reflns_used 894 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.45 _cell_measurement_theta_min 2.20 _cell_volume 5603.2(5) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX3' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0626 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 48 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 24652 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.136 _diffrn_reflns_theta_min 2.140 _diffrn_source microfocus _exptl_absorpt_coefficient_mu 0.066 _exptl_absorpt_correction_T_max 0.5 _exptl_absorpt_correction_T_min 0.5 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details sadabs _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.084 _exptl_crystal_description prism _exptl_crystal_F_000 2032 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.939 _refine_diff_density_min -1.669 _refine_diff_density_rms 0.095 _refine_ls_abs_structure_details ; Flack x determined using 6732 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.2(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1042 _refine_ls_number_reflns 24652 _refine_ls_number_restraints 66 _refine_ls_restrained_S_all 1.066 _refine_ls_R_factor_all 0.1117 _refine_ls_R_factor_gt 0.0897 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2458 _refine_ls_wR_factor_ref 0.2775 _reflns_Friedel_coverage 0.911 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.989 _reflns_number_gt 18796 _reflns_number_total 24652 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00704h2.cif _cod_data_source_block 023XB173A_0m_aa _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 7240605 _shelx_shelxl_version_number 2018/1 _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_res_file ; TITL 023XB173A_0m_a.res in P2(1) 023XB173A_0m_aa.res created by SHELXL-2018/1 at 21:22:40 on 30-Apr-2020 REM Old TITL 023XB173A_0m in P2(1) REM SHELXT solution in P2(1) REM R1 0.180, Rweak 0.042, Alpha 0.010, Orientation as input REM Flack x = 0.153 ( 0.320 ) from Parsons' quotients REM Formula found by SHELXT: C100 O9 CELL 0.71073 10.7439 13.6989 38.1228 90.000 93.002 90.000 ZERR 2.000 0.0005 0.0006 0.0019 0.000 0.002 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C H O UNIT 246 412 18 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! MERG 0 TEMP -173.150 L.S. 20 BOND $H ACTA OMIT 2 0 3 OMIT 0 0 27 FMAP 2 PLAN 20 EADP c20a > c26a EADP c23b c24b EADP c25b c26b DELU 0.001 C18A C19A DELU 0.001 C18B C19B DELU 0.001 C18C C19C DELU 0.001 C18D C19D WGHT 0.200000 FVAR 3.16562 O1 3 0.886870 0.303046 0.532735 11.00000 0.02606 0.02560 = 0.03048 0.00373 0.00133 0.00084 O2 3 1.007865 0.418844 0.511185 11.00000 0.02569 0.02741 = 0.04087 0.00086 0.00227 0.00319 AFIX 83 H2 2 1.062904 0.375848 0.514616 11.00000 -1.50000 AFIX 0 O3 3 0.725140 0.665160 0.454343 11.00000 0.02378 0.02216 = 0.02733 0.00493 0.00378 0.00092 AFIX 83 H3A 2 0.800860 0.674433 0.450959 11.00000 -1.50000 AFIX 0 O4 3 0.500992 0.627681 0.476736 11.00000 0.02276 0.02069 = 0.02892 0.00303 0.00094 0.00180 AFIX 83 H4O 2 0.434270 0.609478 0.485243 11.00000 -1.20000 AFIX 0 O5 3 0.458927 0.474377 0.520630 11.00000 0.02240 0.02728 = 0.03041 0.00492 0.00325 0.00100 AFIX 83 H5O 2 0.462205 0.448723 0.540670 11.00000 -1.20000 AFIX 0 C1 1 0.899359 0.383043 0.518254 11.00000 0.02429 0.02219 = 0.02233 -0.00258 -0.00025 -0.00012 C2 1 0.794698 0.446634 0.507538 11.00000 0.02151 0.01765 = 0.02315 -0.00133 0.00149 0.00101 C3 1 0.813298 0.525845 0.485638 11.00000 0.02532 0.01673 = 0.02341 -0.00079 0.00076 -0.00052 AFIX 43 H3 2 0.893816 0.539508 0.477696 11.00000 -1.20000 AFIX 0 C4 1 0.712976 0.584434 0.475587 11.00000 0.02187 0.01946 = 0.02551 0.00099 0.00059 -0.00105 C5 1 0.594315 0.565974 0.487268 11.00000 0.01923 0.02044 = 0.02255 -0.00068 0.00019 -0.00098 C6 1 0.577567 0.486945 0.509696 11.00000 0.01806 0.02234 = 0.02689 0.00021 0.00120 -0.00115 C7 1 0.676528 0.425992 0.519580 11.00000 0.01921 0.02136 = 0.02444 -0.00010 -0.00071 -0.00037 AFIX 43 H7 2 0.664324 0.371172 0.534271 11.00000 -1.20000 AFIX 0 EADP c19a > c26a DFIX 1.5 0.01 c22a c23a c22a c24a DFIX 1.5 0.01 c19a c20a DFIX 1.5 0.01 c20a c21a DFIX 1.5 0.01 c21a c22a DFIX 1.5 0.01 c21a c25a DFIX 1.5 0.01 c25a c26a DFIX 2.4 0.01 c23a c21a DFIX 2.5 0.01 c24a c21a DFIX 2.4 0.01 c23a c24a DFIX 2.5 0.01 c19a c21a DFIX 2.5 0.01 c20a c22a DFIX 2.5 0.01 c21a c26a DFIX 2.5 0.01 c22a c25a DFIX 2.5 0.01 c25a c22a O1A 3 0.477632 0.306407 0.556937 11.00000 0.03241 0.02369 = 0.03176 0.00101 0.00549 -0.00173 AFIX 83 H1AO 2 0.478722 0.252128 0.546707 11.00000 -1.20000 AFIX 0 C1A 1 0.473137 0.291418 0.593984 11.00000 0.02817 0.02278 = 0.03155 0.00218 0.00005 -0.00118 AFIX 13 H1A 2 0.405212 0.243959 0.598620 11.00000 -1.20000 AFIX 0 C2A 1 0.596392 0.251740 0.609102 11.00000 0.02687 0.02734 = 0.03765 -0.00390 0.00504 0.00102 AFIX 23 H2AA 2 0.664722 0.296386 0.603242 11.00000 -1.20000 H2AB 2 0.612702 0.187200 0.598598 11.00000 -1.20000 AFIX 0 C3A 1 0.593091 0.241579 0.649516 11.00000 0.02975 0.02781 = 0.03621 -0.00248 -0.00060 0.00290 AFIX 23 H3AA 2 0.674958 0.217425 0.658982 11.00000 -1.20000 H3AB 2 0.529396 0.192529 0.655085 11.00000 -1.20000 AFIX 0 C4A 1 0.562871 0.339719 0.667913 11.00000 0.02468 0.02588 = 0.03701 -0.00241 0.00010 -0.00241 C5A 1 0.444525 0.383144 0.649573 11.00000 0.03000 0.02733 = 0.03740 0.00033 0.00004 0.00297 C6A 1 0.443797 0.388926 0.610410 11.00000 0.03107 0.02831 = 0.03923 -0.00118 0.00290 0.00379 AFIX 23 H6AA 2 0.506112 0.437712 0.603617 11.00000 -1.20000 H6AB 2 0.360783 0.411276 0.601182 11.00000 -1.20000 AFIX 0 C7A 1 0.350232 0.416652 0.666541 11.00000 0.04416 0.04700 = 0.04120 0.00089 0.00481 0.00854 AFIX 43 H7A 2 0.280782 0.442080 0.653048 11.00000 -1.20000 AFIX 0 C8A 1 0.344702 0.417523 0.705571 11.00000 0.04703 0.04583 = 0.04410 0.00620 0.00564 0.01123 AFIX 23 H8AA 2 0.287714 0.365184 0.712695 11.00000 -1.20000 H8AB 2 0.309654 0.480678 0.712932 11.00000 -1.20000 AFIX 0 C9A 1 0.472012 0.402787 0.724603 11.00000 0.03681 0.03091 = 0.04144 -0.00059 0.00439 0.00241 AFIX 13 H9A 2 0.521835 0.464112 0.722917 11.00000 -1.20000 AFIX 0 C10A 1 0.540487 0.318993 0.706679 11.00000 0.02906 0.02887 = 0.03615 -0.00311 -0.00193 -0.00154 AFIX 13 H10A 2 0.483766 0.261144 0.706905 11.00000 -1.20000 AFIX 0 C11A 1 0.659057 0.290458 0.728802 11.00000 0.04435 0.05637 = 0.04635 -0.00410 -0.00613 0.00760 AFIX 23 H11A 2 0.721262 0.343341 0.727116 11.00000 -1.20000 H11B 2 0.694666 0.230802 0.718630 11.00000 -1.20000 AFIX 0 C12A 1 0.637726 0.271596 0.767904 11.00000 0.05676 0.06099 = 0.04713 -0.00121 -0.00613 0.00879 AFIX 23 H12A 2 0.583325 0.213772 0.769970 11.00000 -1.20000 H12B 2 0.718626 0.257047 0.780440 11.00000 -1.20000 AFIX 0 C13A 1 0.578227 0.358358 0.785063 11.00000 0.04145 0.05028 = 0.04814 -0.00700 -0.00608 -0.00224 C14A 1 0.457017 0.378800 0.763143 11.00000 0.03870 0.03774 = 0.03922 -0.00155 0.00307 0.00160 AFIX 13 H14A 2 0.407953 0.316787 0.763343 11.00000 -1.20000 AFIX 0 C15A 1 0.386807 0.451739 0.785629 11.00000 0.06158 0.05181 = 0.05615 -0.00401 0.00337 0.00380 AFIX 23 H15A 2 0.415917 0.519315 0.781861 11.00000 -1.20000 H15B 2 0.295870 0.448568 0.780034 11.00000 -1.20000 AFIX 0 C16A 1 0.418157 0.418887 0.822874 11.00000 0.06199 0.06831 = 0.06217 -0.00663 0.00929 0.01230 AFIX 23 H16A 2 0.343746 0.390478 0.833247 11.00000 -1.20000 H16B 2 0.447412 0.474876 0.837512 11.00000 -1.20000 AFIX 0 C17A 1 0.521725 0.341667 0.821151 11.00000 0.06446 0.06144 = 0.05366 -0.00788 -0.00435 0.00220 AFIX 13 H17A 2 0.479265 0.276714 0.819811 11.00000 -1.20000 AFIX 0 C18A 1 0.609589 0.340463 0.855608 11.00000 0.09934 0.11157 = 0.14253 -0.02053 -0.04858 0.01797 AFIX 13 H18A 2 0.654488 0.404381 0.857199 11.00000 -1.20000 AFIX 0 C19A 1 0.531058 0.330537 0.888663 11.00000 0.27887 0.43329 = 0.16077 -0.00566 0.02369 -0.00820 AFIX 23 H19A 2 0.466663 0.382296 0.887825 11.00000 -1.20000 H19B 2 0.487462 0.266854 0.887589 11.00000 -1.20000 AFIX 0 C20A 1 0.605923 0.337573 0.923719 11.00000 0.27887 0.43329 = 0.16077 -0.00566 0.02369 -0.00820 AFIX 23 H20A 2 0.654116 0.276736 0.927966 11.00000 -1.20000 H20B 2 0.665470 0.392611 0.923049 11.00000 -1.20000 AFIX 0 C21A 1 0.518404 0.353296 0.953217 11.00000 0.27887 0.43329 = 0.16077 -0.00566 0.02369 -0.00820 AFIX 13 H21A 2 0.453108 0.301238 0.951584 11.00000 -1.20000 AFIX 0 C22A 1 0.454495 0.451360 0.948165 11.00000 0.27887 0.43329 = 0.16077 -0.00566 0.02369 -0.00820 AFIX 13 H22A 2 0.448715 0.469517 0.922725 11.00000 -1.20000 AFIX 0 C23A 1 0.327472 0.440753 0.961694 11.00000 0.27887 0.43329 = 0.16077 -0.00566 0.02369 -0.00820 AFIX 33 H23A 2 0.281872 0.389592 0.948445 11.00000 -1.50000 H23B 2 0.334579 0.422966 0.986618 11.00000 -1.50000 H23C 2 0.282479 0.502730 0.958911 11.00000 -1.50000 AFIX 0 C24A 1 0.519154 0.530503 0.969474 11.00000 0.27887 0.43329 = 0.16077 -0.00566 0.02369 -0.00820 AFIX 33 H24A 2 0.603430 0.539890 0.961396 11.00000 -1.50000 H24B 2 0.472047 0.591494 0.966606 11.00000 -1.50000 H24C 2 0.524147 0.511729 0.994313 11.00000 -1.50000 AFIX 0 C25A 1 0.587457 0.344492 0.988050 11.00000 0.27887 0.43329 = 0.16077 -0.00566 0.02369 -0.00820 AFIX 23 H25A 2 0.611903 0.275588 0.992150 11.00000 -1.20000 H25B 2 0.532352 0.364215 1.006823 11.00000 -1.20000 AFIX 0 C26A 1 0.701930 0.407679 0.989625 11.00000 0.27887 0.43329 = 0.16077 -0.00566 0.02369 -0.00820 AFIX 33 H26A 2 0.745710 0.400735 1.012694 11.00000 -1.50000 H26B 2 0.757096 0.387499 0.971277 11.00000 -1.50000 H26C 2 0.677645 0.476016 0.985932 11.00000 -1.50000 AFIX 0 C27A 1 0.704785 0.261628 0.853010 11.00000 0.14645 0.11351 = 0.09913 -0.01586 -0.03615 0.02746 AFIX 137 H27A 2 0.665654 0.198021 0.856570 11.00000 -1.50000 H27B 2 0.771953 0.271686 0.871043 11.00000 -1.50000 H27C 2 0.739184 0.263474 0.829713 11.00000 -1.50000 AFIX 0 C28A 1 0.664143 0.446845 0.786716 11.00000 0.06533 0.08254 = 0.05930 -0.00960 -0.00368 -0.01542 AFIX 137 H28A 2 0.748542 0.426318 0.794459 11.00000 -1.50000 H28B 2 0.633456 0.494506 0.803378 11.00000 -1.50000 H28C 2 0.665719 0.476652 0.763375 11.00000 -1.50000 AFIX 0 C29A 1 0.670915 0.411687 0.664002 11.00000 0.03559 0.03809 = 0.05257 -0.00400 -0.00002 -0.00654 AFIX 137 H29A 2 0.748978 0.381586 0.672973 11.00000 -1.50000 H29B 2 0.655451 0.471150 0.677387 11.00000 -1.50000 H29C 2 0.677241 0.428238 0.639150 11.00000 -1.50000 AFIX 0 EADP c19b > c26b DFIX 1.5 0.01 c22b c23b c22b c24b DFIX 1.5 0.01 c19b c20b DFIX 1.5 0.01 c20b c21b DFIX 1.5 0.01 c21b c22b DFIX 1.5 0.01 c21b c25b DFIX 1.5 0.01 c25b c26b DFIX 2.4 0.01 c23b c21b DFIX 2.5 0.01 c24b c21b DFIX 2.4 0.01 c23b c24b DFIX 2.5 0.01 c19b c21b DFIX 2.5 0.01 c21b c23b DFIX 2.2 0.01 c20b c22b DFIX 2.4 0.01 c21b c26b DFIX 2.5 0.01 c22b c25b DFIX 2.5 0.01 c25b c22b O1B 3 0.265145 0.644504 0.496704 11.00000 0.02520 0.02493 = 0.02790 0.00146 0.00263 0.00233 AFIX 83 H1BO 2 0.215730 0.684884 0.486944 11.00000 -1.20000 AFIX 0 C1B 1 0.240043 0.636598 0.533529 11.00000 0.02564 0.02299 = 0.02630 -0.00035 0.00369 0.00188 AFIX 13 H1B 2 0.264924 0.569409 0.541389 11.00000 -1.20000 AFIX 0 C2B 1 0.319668 0.709073 0.555589 11.00000 0.02930 0.03510 = 0.03271 0.00291 0.00228 -0.00468 AFIX 23 H2BA 2 0.408872 0.698715 0.551406 11.00000 -1.20000 H2BB 2 0.297458 0.776639 0.548490 11.00000 -1.20000 AFIX 0 C3B 1 0.298188 0.695187 0.594469 11.00000 0.02291 0.03703 = 0.03144 0.00025 -0.00169 -0.00370 AFIX 23 H3BA 2 0.347777 0.744516 0.608061 11.00000 -1.20000 H3BB 2 0.329706 0.629985 0.601771 11.00000 -1.20000 AFIX 0 C4B 1 0.161462 0.703707 0.604020 11.00000 0.02074 0.02310 = 0.03158 0.00114 0.00030 -0.00142 C5B 1 0.083755 0.637832 0.579250 11.00000 0.03017 0.04142 = 0.03271 -0.00463 0.00265 -0.00494 C6B 1 0.104898 0.649377 0.540653 11.00000 0.02724 0.03472 = 0.03030 0.00001 0.00137 -0.00432 AFIX 23 H6BA 2 0.054678 0.600353 0.527095 11.00000 -1.20000 H6BB 2 0.076914 0.715032 0.532774 11.00000 -1.20000 AFIX 0 C7B 1 -0.014524 0.586812 0.589848 11.00000 0.04414 0.03609 = 0.03473 -0.00182 -0.00072 -0.01430 AFIX 43 H7B 2 -0.072693 0.562085 0.572436 11.00000 -1.20000 AFIX 0 C8B 1 -0.037215 0.566835 0.627786 11.00000 0.02529 0.02374 = 0.02759 -0.00205 -0.00013 -0.00305 AFIX 23 H8BA 2 -0.001675 0.502223 0.634251 11.00000 -1.20000 H8BB 2 -0.128216 0.563612 0.630579 11.00000 -1.20000 AFIX 0 C9B 1 0.018812 0.643243 0.653046 11.00000 0.01931 0.02160 = 0.02444 -0.00105 0.00120 -0.00046 AFIX 13 H9B 2 -0.034215 0.703251 0.651652 11.00000 -1.20000 AFIX 0 C10B 1 0.153127 0.670015 0.642839 11.00000 0.01966 0.02074 = 0.02619 0.00119 0.00038 -0.00155 AFIX 13 H10B 2 0.203044 0.608538 0.645217 11.00000 -1.20000 AFIX 0 C11B 1 0.212361 0.741685 0.669447 11.00000 0.02854 0.03037 = 0.02955 0.00148 -0.00053 -0.00596 AFIX 23 H11C 2 0.166560 0.804349 0.667682 11.00000 -1.20000 H11D 2 0.299403 0.754334 0.663409 11.00000 -1.20000 AFIX 0 C12B 1 0.212317 0.704707 0.707682 11.00000 0.02664 0.03001 = 0.02750 -0.00022 0.00079 -0.00512 AFIX 23 H12C 2 0.265841 0.646036 0.710201 11.00000 -1.20000 H12D 2 0.248142 0.755649 0.723626 11.00000 -1.20000 AFIX 0 C13B 1 0.080688 0.679346 0.718483 11.00000 0.02412 0.02135 = 0.02410 -0.00082 -0.00019 -0.00098 C14B 1 0.026449 0.606034 0.691009 11.00000 0.02132 0.01883 = 0.02514 -0.00165 -0.00074 0.00007 AFIX 13 H14B 2 0.085650 0.549667 0.691427 11.00000 -1.20000 AFIX 0 C15B 1 -0.092281 0.568113 0.706755 11.00000 0.02035 0.02620 = 0.03186 -0.00345 0.00004 -0.00191 AFIX 23 H15C 2 -0.112772 0.501495 0.698202 11.00000 -1.20000 H15D 2 -0.163785 0.611792 0.700897 11.00000 -1.20000 AFIX 0 C16B 1 -0.058777 0.568011 0.746934 11.00000 0.02961 0.02379 = 0.02958 0.00092 0.00685 -0.00039 AFIX 23 H16C 2 -0.122386 0.604424 0.759511 11.00000 -1.20000 H16D 2 -0.055308 0.500271 0.755981 11.00000 -1.20000 AFIX 0 C17B 1 0.070350 0.617766 0.752582 11.00000 0.02551 0.02362 = 0.02722 -0.00268 0.00098 0.00113 AFIX 13 H17B 2 0.134529 0.565011 0.751961 11.00000 -1.20000 AFIX 0 C18B 1 0.087634 0.667658 0.788475 11.00000 0.03107 0.04349 = 0.04453 -0.02426 -0.00398 0.00375 AFIX 13 H18B 2 0.019189 0.716615 0.790206 11.00000 -1.20000 AFIX 0 C19B 1 0.074503 0.590918 0.819035 11.00000 0.16778 0.10020 = 0.07844 0.01371 0.02128 0.01444 AFIX 23 H19C 2 -0.002140 0.552241 0.813910 11.00000 -1.20000 H19D 2 0.146057 0.545408 0.818907 11.00000 -1.20000 AFIX 0 C20B 1 0.068999 0.633241 0.855231 11.00000 0.16778 0.10020 = 0.07844 0.01371 0.02128 0.01444 AFIX 23 H20C 2 0.152708 0.658593 0.862498 11.00000 -1.20000 H20D 2 0.011104 0.689506 0.854049 11.00000 -1.20000 AFIX 0 C21B 1 0.028758 0.565283 0.882962 11.00000 0.16778 0.10020 = 0.07844 0.01371 0.02128 0.01444 AFIX 13 H21B 2 -0.054243 0.537009 0.875479 11.00000 -1.20000 AFIX 0 C22B 1 0.120959 0.486720 0.885934 11.00000 0.16778 0.10020 = 0.07844 0.01371 0.02128 0.01444 AFIX 13 H22B 2 0.131995 0.455026 0.862672 11.00000 -1.20000 AFIX 0 C23B 1 0.084049 0.411739 0.913423 11.00000 0.16778 0.10020 = 0.07844 0.01371 0.02128 0.01444 AFIX 137 H23D 2 -0.004998 0.396923 0.910007 11.00000 -1.50000 H23E 2 0.101044 0.438580 0.937018 11.00000 -1.50000 H23F 2 0.132525 0.351822 0.910803 11.00000 -1.50000 AFIX 0 C24B 1 0.245670 0.525326 0.902035 11.00000 0.16778 0.10020 = 0.07844 0.01371 0.02128 0.01444 AFIX 137 H24D 2 0.264556 0.588413 0.891421 11.00000 -1.50000 H24E 2 0.312140 0.478715 0.897510 11.00000 -1.50000 H24F 2 0.239774 0.533448 0.927435 11.00000 -1.50000 AFIX 0 C25B 1 0.016981 0.621389 0.916544 11.00000 0.16778 0.10020 = 0.07844 0.01371 0.02128 0.01444 AFIX 23 H25C 2 0.087327 0.667552 0.920273 11.00000 -1.20000 H25D 2 0.016535 0.576350 0.936846 11.00000 -1.20000 AFIX 0 C26B 1 -0.106166 0.676447 0.912335 11.00000 0.16778 0.10020 = 0.07844 0.01371 0.02128 0.01444 AFIX 137 H26D 2 -0.092124 0.740212 0.901579 11.00000 -1.50000 H26E 2 -0.140301 0.685741 0.935440 11.00000 -1.50000 H26F 2 -0.165256 0.638791 0.897279 11.00000 -1.50000 AFIX 0 C27B 1 0.212609 0.722674 0.793306 11.00000 0.04422 0.04150 = 0.03581 -0.00279 -0.00024 -0.00340 AFIX 137 H27D 2 0.279445 0.682523 0.784350 11.00000 -1.50000 H27E 2 0.230567 0.736052 0.818313 11.00000 -1.50000 H27F 2 0.207224 0.784405 0.780323 11.00000 -1.50000 AFIX 0 C28B 1 -0.000356 0.771125 0.720626 11.00000 0.03558 0.02291 = 0.03620 -0.00442 0.00066 -0.00130 AFIX 137 H28D 2 -0.007760 0.802683 0.697541 11.00000 -1.50000 H28E 2 0.038301 0.816470 0.737839 11.00000 -1.50000 H28F 2 -0.083386 0.752859 0.727867 11.00000 -1.50000 AFIX 0 C29B 1 0.119735 0.810578 0.599260 11.00000 0.04952 0.03165 = 0.03479 0.00007 0.00219 0.00611 AFIX 137 H29D 2 0.113893 0.826742 0.574186 11.00000 -1.50000 H29E 2 0.180677 0.853631 0.611443 11.00000 -1.50000 H29F 2 0.038065 0.819409 0.609120 11.00000 -1.50000 AFIX 0 EADP c19c > c26c DFIX 1.5 0.01 c22c c23c c22c c24c DFIX 1.5 0.01 c19c c20c DFIX 1.5 0.01 c20c c21c DFIX 1.5 0.01 c21c c22c DFIX 1.5 0.01 c21c c25c DFIX 1.5 0.01 c25c c26c DFIX 2.4 0.01 c23c c21c DFIX 2.5 0.01 c24c c21c DFIX 2.4 0.01 c23c c24c DFIX 2.5 0.01 c19c c21c DFIX 2.5 0.01 c20c c22c DFIX 2.4 0.01 c21c c26c DFIX 2.5 0.01 c22c c25c DFIX 2.5 0.01 c25c c22c O1C 3 1.213932 0.332564 0.504020 11.00000 0.03026 0.02696 = 0.02934 0.00152 0.00367 0.00506 AFIX 83 H1CO 2 1.224459 0.276211 0.512341 11.00000 -1.20000 AFIX 0 C1C 1 1.221717 0.329295 0.466533 11.00000 0.02285 0.02977 = 0.02959 -0.00007 -0.00197 0.00141 AFIX 13 H1C 2 1.146225 0.295782 0.455846 11.00000 -1.20000 AFIX 0 C2C 1 1.225490 0.434241 0.453155 11.00000 0.02653 0.02430 = 0.03203 -0.00075 0.00183 0.00445 AFIX 23 H2CA 2 1.149324 0.469207 0.459581 11.00000 -1.20000 H2CB 2 1.298499 0.468414 0.464302 11.00000 -1.20000 AFIX 0 C3C 1 1.233978 0.435047 0.413492 11.00000 0.02899 0.02438 = 0.02988 0.00195 0.00051 0.00402 AFIX 23 H3CA 2 1.238633 0.503834 0.405706 11.00000 -1.20000 H3CB 2 1.155784 0.407262 0.402831 11.00000 -1.20000 AFIX 0 C4C 1 1.344719 0.378943 0.398723 11.00000 0.02472 0.02155 = 0.02909 -0.00013 -0.00145 -0.00020 C5C 1 1.349842 0.278828 0.416203 11.00000 0.02022 0.02140 = 0.02891 0.00194 -0.00165 0.00235 C6C 1 1.338223 0.275600 0.456034 11.00000 0.02728 0.02419 = 0.02668 -0.00091 0.00150 0.00389 AFIX 23 H6CA 2 1.334401 0.206800 0.463852 11.00000 -1.20000 H6CB 2 1.412738 0.306067 0.467845 11.00000 -1.20000 AFIX 0 C7C 1 1.364565 0.195015 0.399053 11.00000 0.02605 0.02393 = 0.03301 0.00150 -0.00165 0.00072 AFIX 43 H7C 2 1.365623 0.136120 0.412222 11.00000 -1.20000 AFIX 0 C8C 1 1.379530 0.188262 0.360256 11.00000 0.02758 0.02599 = 0.03166 -0.00004 -0.00380 0.00122 AFIX 23 H8CA 2 1.303640 0.158243 0.349043 11.00000 -1.20000 H8CB 2 1.450679 0.144695 0.355983 11.00000 -1.20000 AFIX 0 C9C 1 1.401725 0.287517 0.342793 11.00000 0.02155 0.02284 = 0.03199 0.00032 0.00065 0.00084 AFIX 13 H9C 2 1.491525 0.305657 0.346736 11.00000 -1.20000 AFIX 0 C10C 1 1.321253 0.367109 0.358360 11.00000 0.02316 0.02228 = 0.02963 0.00180 -0.00284 0.00177 AFIX 13 H10C 2 1.232726 0.345475 0.354428 11.00000 -1.20000 AFIX 0 C11C 1 1.333072 0.463883 0.338224 11.00000 0.03569 0.02687 = 0.03277 0.00163 0.00185 0.00283 AFIX 23 H11E 2 1.274513 0.511981 0.347560 11.00000 -1.20000 H11F 2 1.418579 0.489641 0.342583 11.00000 -1.20000 AFIX 0 C12C 1 1.306154 0.454027 0.298592 11.00000 0.03052 0.03100 = 0.03405 0.00305 0.00023 0.00534 AFIX 23 H12E 2 1.320644 0.517700 0.287219 11.00000 -1.20000 H12F 2 1.217433 0.436487 0.293939 11.00000 -1.20000 AFIX 0 C13C 1 1.389039 0.375643 0.282300 11.00000 0.02582 0.02919 = 0.03984 -0.00089 0.00031 0.00065 C14C 1 1.370350 0.281083 0.303496 11.00000 0.02122 0.02563 = 0.02708 -0.00222 -0.00300 -0.00142 AFIX 13 H14C 2 1.278999 0.266912 0.301071 11.00000 -1.20000 AFIX 0 C15C 1 1.431869 0.203002 0.282446 11.00000 0.03245 0.02972 = 0.03458 -0.00159 0.00312 -0.00309 AFIX 23 H15E 2 1.395965 0.137937 0.286981 11.00000 -1.20000 H15F 2 1.522844 0.200973 0.288066 11.00000 -1.20000 AFIX 0 C16C 1 1.403155 0.234787 0.244085 11.00000 0.04275 0.04048 = 0.04062 0.00028 0.00518 -0.00106 AFIX 23 H16E 2 1.342258 0.189564 0.232390 11.00000 -1.20000 H16F 2 1.480273 0.234064 0.230967 11.00000 -1.20000 AFIX 0 C17C 1 1.348107 0.340434 0.244797 11.00000 0.04160 0.03861 = 0.04301 0.00682 0.00585 0.00167 AFIX 13 H17C 2 1.255352 0.333511 0.244076 11.00000 -1.20000 AFIX 0 C18C 1 1.379001 0.398691 0.212792 11.00000 0.08573 0.05926 = 0.07998 0.02790 0.03797 0.01387 AFIX 13 H18C 2 1.471482 0.397871 0.210910 11.00000 -1.20000 AFIX 0 C19C 1 1.316614 0.350221 0.178294 11.00000 0.21110 0.27129 = 0.12230 -0.02213 0.00463 -0.06877 AFIX 23 H19E 2 1.341651 0.280664 0.178579 11.00000 -1.20000 H19F 2 1.225357 0.351597 0.180756 11.00000 -1.20000 AFIX 0 C20C 1 1.339946 0.389413 0.141643 11.00000 0.21110 0.27129 = 0.12230 -0.02213 0.00463 -0.06877 AFIX 23 H20E 2 1.292895 0.349302 0.123882 11.00000 -1.20000 H20F 2 1.308331 0.457171 0.139636 11.00000 -1.20000 AFIX 0 C21C 1 1.475303 0.388244 0.134031 11.00000 0.21110 0.27129 = 0.12230 -0.02213 0.00463 -0.06877 AFIX 13 H21C 2 1.517596 0.435932 0.150553 11.00000 -1.20000 AFIX 0 C22C 1 1.499899 0.422624 0.097196 11.00000 0.21110 0.27129 = 0.12230 -0.02213 0.00463 -0.06877 AFIX 13 H22C 2 1.438512 0.393886 0.079469 11.00000 -1.20000 AFIX 0 C23C 1 1.632058 0.389727 0.090770 11.00000 0.21110 0.27129 = 0.12230 -0.02213 0.00463 -0.06877 AFIX 137 H23G 2 1.647645 0.397275 0.065817 11.00000 -1.50000 H23H 2 1.642119 0.321023 0.097500 11.00000 -1.50000 H23I 2 1.691521 0.429697 0.104857 11.00000 -1.50000 AFIX 0 C24C 1 1.503840 0.530786 0.094301 11.00000 0.21110 0.27129 = 0.12230 -0.02213 0.00463 -0.06877 AFIX 137 H24G 2 1.419538 0.555705 0.088846 11.00000 -1.50000 H24H 2 1.558119 0.549361 0.075534 11.00000 -1.50000 H24I 2 1.536462 0.558598 0.116615 11.00000 -1.50000 AFIX 0 C25C 1 1.534714 0.291002 0.141587 11.00000 0.21110 0.27129 = 0.12230 -0.02213 0.00463 -0.06877 AFIX 23 H25E 2 1.523969 0.272103 0.166310 11.00000 -1.20000 H25F 2 1.625021 0.293962 0.137696 11.00000 -1.20000 AFIX 0 C26C 1 1.471799 0.217813 0.117069 11.00000 0.21110 0.27129 = 0.12230 -0.02213 0.00463 -0.06877 AFIX 137 H26G 2 1.412161 0.251498 0.100938 11.00000 -1.50000 H26H 2 1.427689 0.169488 0.130742 11.00000 -1.50000 H26I 2 1.534620 0.184843 0.103579 11.00000 -1.50000 AFIX 0 C27C 1 1.336163 0.506054 0.214536 11.00000 0.09546 0.05994 = 0.06080 0.00956 0.00348 0.00635 AFIX 137 H27G 2 1.352866 0.538997 0.192453 11.00000 -1.50000 H27H 2 1.381819 0.539024 0.234060 11.00000 -1.50000 H27I 2 1.246604 0.508306 0.218201 11.00000 -1.50000 AFIX 0 C28C 1 1.524922 0.409992 0.283936 11.00000 0.03186 0.03294 = 0.05206 0.00168 0.00697 -0.00296 AFIX 137 H28G 2 1.576515 0.361424 0.272639 11.00000 -1.50000 H28H 2 1.554476 0.417928 0.308528 11.00000 -1.50000 H28I 2 1.530695 0.472595 0.271687 11.00000 -1.50000 AFIX 0 C29C 1 1.467585 0.433001 0.408360 11.00000 0.03017 0.02820 = 0.03268 -0.00106 0.00118 -0.00296 AFIX 137 H29G 2 1.536500 0.399997 0.397377 11.00000 -1.50000 H29H 2 1.482874 0.432906 0.433930 11.00000 -1.50000 H29I 2 1.461513 0.500475 0.399902 11.00000 -1.50000 AFIX 0 EADP c19d > c26d DFIX 1.5 0.01 c22d c23d DFIX 1.5 0.01 c22d c24d DFIX 1.5 0.01 c19d c20d DFIX 1.5 0.01 c20d c21d DFIX 1.5 0.01 c21d c22d DFIX 1.5 0.01 c21d c25d DFIX 1.5 0.01 c25d c26d DFIX 2.4 0.01 c23d c21d DFIX 2.5 0.01 c24d c21d DFIX 2.4 0.01 c23d c24d DFIX 2.5 0.01 c19d c21d DFIX 2.5 0.01 c20d c22d DFIX 2.4 0.01 c21d c26d DFIX 2.5 0.01 c22d c25d DFIX 2.5 0.01 c25d c22d O1D 3 0.955242 0.676337 0.435645 11.00000 0.02555 0.03076 = 0.03093 -0.00314 0.00131 -0.00472 AFIX 83 H1DO 2 1.015460 0.703771 0.446589 11.00000 -1.20000 AFIX 0 C1D 1 0.981722 0.666796 0.399445 11.00000 0.02416 0.03030 = 0.03311 -0.00092 0.00239 -0.00175 AFIX 13 H1D 2 1.073925 0.669022 0.397055 11.00000 -1.20000 AFIX 0 C2D 1 0.932456 0.568871 0.387353 11.00000 0.03006 0.02368 = 0.03518 -0.00239 -0.00144 0.00373 AFIX 23 H2DA 2 0.842419 0.564573 0.391490 11.00000 -1.20000 H2DB 2 0.975947 0.516530 0.401064 11.00000 -1.20000 AFIX 0 C3D 1 0.952480 0.554363 0.347956 11.00000 0.03376 0.02211 = 0.03802 -0.00209 -0.00080 0.00554 AFIX 23 H3DA 2 0.919093 0.489730 0.340631 11.00000 -1.20000 H3DB 2 1.043078 0.554264 0.344369 11.00000 -1.20000 AFIX 0 C4D 1 0.889108 0.634298 0.324099 11.00000 0.02864 0.01826 = 0.03064 -0.00011 0.00236 0.00168 C5D 1 0.928906 0.734272 0.338393 11.00000 0.03514 0.02487 = 0.03253 -0.00225 0.00275 -0.00067 C6D 1 0.919506 0.749245 0.377600 11.00000 0.04112 0.01988 = 0.03449 -0.00144 0.00728 -0.00123 AFIX 23 H6DA 2 0.830504 0.753292 0.382982 11.00000 -1.20000 H6DB 2 0.959370 0.812060 0.384435 11.00000 -1.20000 AFIX 0 C7D 1 0.964224 0.806046 0.318097 11.00000 0.04226 0.02935 = 0.04126 -0.00304 0.00160 -0.00713 AFIX 43 H7D 2 0.987601 0.865845 0.329211 11.00000 -1.20000 AFIX 0 C8D 1 0.970542 0.801053 0.278840 11.00000 0.04389 0.03190 = 0.04069 0.00067 0.00374 -0.00818 AFIX 23 H8DA 2 1.059044 0.799695 0.272815 11.00000 -1.20000 H8DB 2 0.932232 0.860691 0.268331 11.00000 -1.20000 AFIX 0 C9D 1 0.904273 0.711572 0.262891 11.00000 0.03246 0.02519 = 0.03645 -0.00057 0.00287 -0.00094 AFIX 13 H9D 2 0.812352 0.723597 0.261898 11.00000 -1.20000 AFIX 0 C10D 1 0.933075 0.621255 0.286126 11.00000 0.03064 0.02535 = 0.02946 -0.00032 0.00441 0.00302 AFIX 13 H10D 2 1.025853 0.614552 0.288180 11.00000 -1.20000 AFIX 0 C11D 1 0.882233 0.527824 0.268100 11.00000 0.06055 0.02841 = 0.04854 0.00120 -0.00217 0.00452 AFIX 23 H11G 2 0.910713 0.470567 0.282188 11.00000 -1.20000 H11H 2 0.790032 0.529141 0.267635 11.00000 -1.20000 AFIX 0 C12D 1 0.922773 0.515806 0.231242 11.00000 0.06946 0.04010 = 0.04509 0.00170 0.00268 0.00984 AFIX 23 H12G 2 0.883729 0.456235 0.220898 11.00000 -1.20000 H12H 2 1.014269 0.506641 0.231927 11.00000 -1.20000 AFIX 0 C13D 1 0.888037 0.603288 0.207633 11.00000 0.05522 0.03645 = 0.03679 0.00103 -0.00166 0.00450 C14D 1 0.944367 0.692714 0.226042 11.00000 0.04601 0.03639 = 0.03317 0.00173 0.00467 0.00089 AFIX 13 H14D 2 1.036038 0.679914 0.228534 11.00000 -1.20000 AFIX 0 C15D 1 0.928217 0.774020 0.198733 11.00000 0.06870 0.04044 = 0.04748 0.00594 0.00394 -0.00328 AFIX 23 H15G 2 0.993758 0.824271 0.202543 11.00000 -1.20000 H15H 2 0.845673 0.805517 0.200082 11.00000 -1.20000 AFIX 0 C16D 1 0.939393 0.723973 0.162940 11.00000 0.07184 0.05837 = 0.05211 0.00258 0.00517 0.00111 AFIX 23 H16G 2 1.014845 0.746732 0.151540 11.00000 -1.20000 H16H 2 0.865401 0.738168 0.147194 11.00000 -1.20000 AFIX 0 C17D 1 0.948659 0.608576 0.171451 11.00000 0.06503 0.05086 = 0.04523 -0.00175 0.00409 0.00049 AFIX 13 H17D 2 1.039245 0.594412 0.176282 11.00000 -1.20000 AFIX 0 C18D 1 0.908291 0.547289 0.140523 11.00000 0.11981 0.06062 = 0.05733 -0.00583 -0.02057 0.00727 AFIX 13 H18D 2 0.820551 0.566053 0.133497 11.00000 -1.20000 AFIX 0 C19D 1 0.986763 0.564421 0.108612 11.00000 0.25509 0.26045 = 0.11495 -0.02261 0.06826 -0.02751 AFIX 23 H19G 2 1.002762 0.635293 0.106493 11.00000 -1.20000 H19H 2 1.068289 0.531639 0.112842 11.00000 -1.20000 AFIX 0 C20D 1 0.927740 0.528078 0.074281 11.00000 0.25509 0.26045 = 0.11495 -0.02261 0.06826 -0.02751 AFIX 23 H20G 2 0.846629 0.561110 0.069565 11.00000 -1.20000 H20H 2 0.912032 0.457068 0.075984 11.00000 -1.20000 AFIX 0 C21D 1 1.012279 0.547832 0.043890 11.00000 0.25509 0.26045 = 0.11495 -0.02261 0.06826 -0.02751 AFIX 13 H21D 2 0.966820 0.511906 0.024306 11.00000 -1.20000 AFIX 0 C22D 1 1.129809 0.494648 0.046460 11.00000 0.25509 0.26045 = 0.11495 -0.02261 0.06826 -0.02751 AFIX 13 H22D 2 1.176739 0.521930 0.067586 11.00000 -1.20000 AFIX 0 C23D 1 1.209469 0.511092 0.017262 11.00000 0.25509 0.26045 = 0.11495 -0.02261 0.06826 -0.02751 AFIX 137 H23J 2 1.158616 0.510946 -0.004842 11.00000 -1.50000 H23K 2 1.271981 0.459085 0.016755 11.00000 -1.50000 H23L 2 1.251400 0.574310 0.020231 11.00000 -1.50000 AFIX 0 C24D 1 1.116953 0.388532 0.053590 11.00000 0.25509 0.26045 = 0.11495 -0.02261 0.06826 -0.02751 AFIX 137 H24J 2 1.085416 0.355293 0.032163 11.00000 -1.50000 H24K 2 1.058515 0.378878 0.072177 11.00000 -1.50000 H24L 2 1.198455 0.361474 0.061129 11.00000 -1.50000 AFIX 0 C25D 1 1.016123 0.648834 0.028900 11.00000 0.25509 0.26045 = 0.11495 -0.02261 0.06826 -0.02751 AFIX 23 H25G 2 1.050181 0.648171 0.005269 11.00000 -1.20000 H25H 2 1.067787 0.692564 0.044360 11.00000 -1.20000 AFIX 0 C26D 1 0.880629 0.681272 0.026977 11.00000 0.25509 0.26045 = 0.11495 -0.02261 0.06826 -0.02751 AFIX 137 H26J 2 0.826347 0.623774 0.025427 11.00000 -1.50000 H26K 2 0.864645 0.722275 0.006163 11.00000 -1.50000 H26L 2 0.863544 0.718677 0.048104 11.00000 -1.50000 AFIX 0 C27D 1 0.908794 0.439501 0.148148 11.00000 0.13513 0.07443 = 0.05405 -0.00262 0.00167 0.01630 AFIX 137 H27J 2 0.895561 0.403209 0.126115 11.00000 -1.50000 H27K 2 0.841896 0.424094 0.163764 11.00000 -1.50000 H27L 2 0.989251 0.421007 0.159529 11.00000 -1.50000 AFIX 0 C28D 1 0.746469 0.610768 0.201837 11.00000 0.06256 0.05235 = 0.04326 -0.00205 -0.00092 -0.00358 AFIX 137 H28J 2 0.725927 0.659928 0.183776 11.00000 -1.50000 H28K 2 0.710007 0.629817 0.223853 11.00000 -1.50000 H28L 2 0.712730 0.547355 0.194168 11.00000 -1.50000 AFIX 0 C29D 1 0.747842 0.624325 0.325627 11.00000 0.03256 0.04168 = 0.03878 0.00162 -0.00167 -0.00211 AFIX 137 H29J 2 0.706709 0.669739 0.308879 11.00000 -1.50000 H29K 2 0.723194 0.639520 0.349406 11.00000 -1.50000 H29L 2 0.723022 0.557321 0.319575 11.00000 -1.50000 AFIX 0 HKLF 4 REM 023XB173A_0m_a.res in P2(1) REM R1 = 0.0897 for 18796 Fo > 4sig(Fo) and 0.1117 for all 24652 data REM 1042 parameters refined using 66 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.939, deepest hole -1.669, 1-sigma level 0.095 Q1 1 0.1520 0.6919 0.9283 11.00000 0.05 0.75 Q2 1 -0.1170 0.5133 0.8751 11.00000 0.05 0.57 Q3 1 1.4619 0.3867 0.1525 11.00000 0.05 0.43 Q4 1 0.0168 0.4732 0.8844 11.00000 0.05 0.42 Q5 1 0.5495 0.2955 1.0111 11.00000 0.05 0.42 Q6 1 0.6567 0.2771 1.0060 11.00000 0.05 0.37 Q7 1 0.9371 0.7031 0.0041 11.00000 0.05 0.36 Q8 1 0.5611 0.3628 0.9541 11.00000 0.05 0.35 Q9 1 -0.2145 0.5982 0.8637 11.00000 0.05 0.33 Q10 1 0.5993 0.2376 0.9962 11.00000 0.05 0.33 Q11 1 0.1132 0.5788 0.8850 11.00000 0.05 0.33 Q12 1 0.6692 0.7000 0.0073 11.00000 0.05 0.32 Q13 1 1.3441 0.2981 0.0711 11.00000 0.05 0.32 Q14 1 0.6753 0.7313 0.0128 11.00000 0.05 0.31 Q15 1 1.3632 0.2856 0.0764 11.00000 0.05 0.31 Q16 1 0.4815 0.4747 1.0029 11.00000 0.05 0.31 Q17 1 0.0675 0.7777 0.8585 11.00000 0.05 0.31 Q18 1 0.3851 0.2992 0.9940 11.00000 0.05 0.31 Q19 1 1.4095 0.3431 0.1136 11.00000 0.05 0.30 Q20 1 0.7536 0.7358 0.0021 11.00000 0.05 0.29 ; _shelx_res_checksum 86016 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 0.8869(3) 0.3030(2) 0.53273(9) 0.0274(7) Uani 1 1 d . . . . . O2 O 1.0079(3) 0.4188(2) 0.51119(9) 0.0313(7) Uani 1 1 d . . . . . H2 H 1.062904 0.375848 0.514616 0.047 Uiso 1 1 calc R U . . . O3 O 0.7251(3) 0.6652(2) 0.45434(8) 0.0243(6) Uani 1 1 d . . . . . H3A H 0.800860 0.674433 0.450959 0.037 Uiso 1 1 calc R U . . . O4 O 0.5010(3) 0.6277(2) 0.47674(8) 0.0241(6) Uani 1 1 d . . . . . H4O H 0.434270 0.609478 0.485243 0.029 Uiso 1 1 calc R U . . . O5 O 0.4589(3) 0.4744(2) 0.52063(9) 0.0266(7) Uani 1 1 d . . . . . H5O H 0.462205 0.448723 0.540670 0.032 Uiso 1 1 calc R U . . . C1 C 0.8994(4) 0.3830(3) 0.51825(11) 0.0230(8) Uani 1 1 d . . . . . C2 C 0.7947(4) 0.4466(3) 0.50754(11) 0.0208(8) Uani 1 1 d . . . . . C3 C 0.8133(4) 0.5258(3) 0.48564(11) 0.0218(8) Uani 1 1 d . . . . . H3 H 0.893816 0.539508 0.477696 0.026 Uiso 1 1 calc R U . . . C4 C 0.7130(4) 0.5844(3) 0.47559(12) 0.0223(8) Uani 1 1 d . . . . . C5 C 0.5943(4) 0.5660(3) 0.48727(11) 0.0208(8) Uani 1 1 d . . . . . C6 C 0.5776(4) 0.4869(3) 0.50970(12) 0.0224(8) Uani 1 1 d . . . . . C7 C 0.6765(4) 0.4260(3) 0.51958(11) 0.0217(8) Uani 1 1 d . . . . . H7 H 0.664324 0.371172 0.534271 0.026 Uiso 1 1 calc R U . . . O1A O 0.4776(3) 0.3064(2) 0.55694(9) 0.0292(7) Uani 1 1 d . . . . . H1AO H 0.478722 0.252128 0.546707 0.035 Uiso 1 1 calc R U . . . C1A C 0.4731(4) 0.2914(3) 0.59398(12) 0.0276(9) Uani 1 1 d . . . . . H1A H 0.405212 0.243959 0.598620 0.033 Uiso 1 1 calc R U . . . C2A C 0.5964(4) 0.2517(4) 0.60910(14) 0.0305(10) Uani 1 1 d . . . . . H2AA H 0.664722 0.296386 0.603242 0.037 Uiso 1 1 calc R U . . . H2AB H 0.612702 0.187200 0.598598 0.037 Uiso 1 1 calc R U . . . C3A C 0.5931(5) 0.2416(4) 0.64952(13) 0.0313(10) Uani 1 1 d . . . . . H3AA H 0.674958 0.217425 0.658982 0.038 Uiso 1 1 calc R U . . . H3AB H 0.529396 0.192529 0.655085 0.038 Uiso 1 1 calc R U . . . C4A C 0.5629(4) 0.3397(3) 0.66791(13) 0.0292(10) Uani 1 1 d . . . . . C5A C 0.4445(5) 0.3831(4) 0.64957(14) 0.0316(10) Uani 1 1 d . . . . . C6A C 0.4438(5) 0.3889(4) 0.61041(14) 0.0328(10) Uani 1 1 d . . . . . H6AA H 0.506112 0.437712 0.603617 0.039 Uiso 1 1 calc R U . . . H6AB H 0.360783 0.411276 0.601182 0.039 Uiso 1 1 calc R U . . . C7A C 0.3502(6) 0.4167(5) 0.66654(16) 0.0440(13) Uani 1 1 d . . . . . H7A H 0.280782 0.442080 0.653048 0.053 Uiso 1 1 calc R U . . . C8A C 0.3447(6) 0.4175(5) 0.70557(16) 0.0455(13) Uani 1 1 d . . . . . H8AA H 0.287714 0.365184 0.712695 0.055 Uiso 1 1 calc R U . . . H8AB H 0.309654 0.480678 0.712932 0.055 Uiso 1 1 calc R U . . . C9A C 0.4720(5) 0.4028(4) 0.72460(15) 0.0363(11) Uani 1 1 d . . . . . H9A H 0.521835 0.464112 0.722917 0.044 Uiso 1 1 calc R U . . . C10A C 0.5405(5) 0.3190(4) 0.70668(14) 0.0315(10) Uani 1 1 d . . . . . H10A H 0.483766 0.261144 0.706905 0.038 Uiso 1 1 calc R U . . . C11A C 0.6591(6) 0.2905(5) 0.72880(17) 0.0493(14) Uani 1 1 d . . . . . H11A H 0.721262 0.343341 0.727116 0.059 Uiso 1 1 calc R U . . . H11B H 0.694666 0.230802 0.718630 0.059 Uiso 1 1 calc R U . . . C12A C 0.6377(7) 0.2716(6) 0.76790(18) 0.0553(16) Uani 1 1 d . . . . . H12A H 0.583325 0.213772 0.769970 0.066 Uiso 1 1 calc R U . . . H12B H 0.718626 0.257047 0.780440 0.066 Uiso 1 1 calc R U . . . C13A C 0.5782(6) 0.3584(5) 0.78506(17) 0.0469(14) Uani 1 1 d . . . . . C14A C 0.4570(5) 0.3788(4) 0.76314(15) 0.0385(11) Uani 1 1 d . . . . . H14A H 0.407953 0.316787 0.763343 0.046 Uiso 1 1 calc R U . . . C15A C 0.3868(7) 0.4517(5) 0.78563(19) 0.0565(16) Uani 1 1 d . . . . . H15A H 0.415917 0.519315 0.781861 0.068 Uiso 1 1 calc R U . . . H15B H 0.295870 0.448568 0.780034 0.068 Uiso 1 1 calc R U . . . C16A C 0.4182(8) 0.4189(6) 0.8229(2) 0.0639(19) Uani 1 1 d . . . . . H16A H 0.343746 0.390478 0.833247 0.077 Uiso 1 1 calc R U . . . H16B H 0.447412 0.474876 0.837512 0.077 Uiso 1 1 calc R U . . . C17A C 0.5217(7) 0.3417(6) 0.82115(19) 0.0601(17) Uani 1 1 d . . . . . H17A H 0.479265 0.276714 0.819811 0.072 Uiso 1 1 calc R U . . . C18A C 0.6096(12) 0.3405(11) 0.8556(4) 0.120(3) Uani 1 1 d . U . . . H18A H 0.654488 0.404381 0.857199 0.144 Uiso 1 1 calc R U . . . C19A C 0.531(3) 0.331(4) 0.8887(5) 0.291(7) Uani 1 1 d D U . . . H19A H 0.466663 0.382296 0.887825 0.349 Uiso 1 1 calc R U . . . H19B H 0.487462 0.266854 0.887589 0.349 Uiso 1 1 calc R U . . . C20A C 0.606(2) 0.338(3) 0.9237(6) 0.291(7) Uani 1 1 d D . . . . H20A H 0.654116 0.276736 0.927966 0.349 Uiso 1 1 calc R U . . . H20B H 0.665470 0.392611 0.923049 0.349 Uiso 1 1 calc R U . . . C21A C 0.518(2) 0.353(2) 0.9532(4) 0.291(7) Uani 1 1 d D . . . . H21A H 0.453108 0.301238 0.951584 0.349 Uiso 1 1 calc R U . . . C22A C 0.454(2) 0.451(2) 0.9482(5) 0.291(7) Uani 1 1 d D . . . . H22A H 0.448715 0.469517 0.922725 0.349 Uiso 1 1 calc R U . . . C23A C 0.3275(17) 0.441(3) 0.9617(7) 0.291(7) Uani 1 1 d D . . . . H23A H 0.281872 0.389592 0.948445 0.436 Uiso 1 1 calc R U . . . H23B H 0.334579 0.422966 0.986618 0.436 Uiso 1 1 calc R U . . . H23C H 0.282479 0.502730 0.958911 0.436 Uiso 1 1 calc R U . . . C24A C 0.519(3) 0.531(2) 0.9695(7) 0.291(7) Uani 1 1 d D . . . . H24A H 0.603430 0.539890 0.961396 0.436 Uiso 1 1 calc R U . . . H24B H 0.472047 0.591494 0.966606 0.436 Uiso 1 1 calc R U . . . H24C H 0.524147 0.511729 0.994313 0.436 Uiso 1 1 calc R U . . . C25A C 0.587(2) 0.344(2) 0.9880(5) 0.291(7) Uani 1 1 d D . . . . H25A H 0.611903 0.275588 0.992150 0.349 Uiso 1 1 calc R U . . . H25B H 0.532352 0.364215 1.006823 0.349 Uiso 1 1 calc R U . . . C26A C 0.702(2) 0.408(3) 0.9896(6) 0.291(7) Uani 1 1 d D . . . . H26A H 0.745710 0.400735 1.012694 0.436 Uiso 1 1 calc R U . . . H26B H 0.757096 0.387499 0.971277 0.436 Uiso 1 1 calc R U . . . H26C H 0.677645 0.476016 0.985932 0.436 Uiso 1 1 calc R U . . . C27A C 0.7048(14) 0.2616(11) 0.8530(3) 0.121(5) Uani 1 1 d . . . . . H27A H 0.665654 0.198021 0.856570 0.182 Uiso 1 1 calc R U . . . H27B H 0.771953 0.271686 0.871043 0.182 Uiso 1 1 calc R U . . . H27C H 0.739184 0.263474 0.829713 0.182 Uiso 1 1 calc R U . . . C28A C 0.6641(8) 0.4468(7) 0.7867(2) 0.069(2) Uani 1 1 d . . . . . H28A H 0.748542 0.426318 0.794459 0.104 Uiso 1 1 calc R U . . . H28B H 0.633456 0.494506 0.803378 0.104 Uiso 1 1 calc R U . . . H28C H 0.665719 0.476652 0.763375 0.104 Uiso 1 1 calc R U . . . C29A C 0.6709(5) 0.4117(4) 0.66400(17) 0.0422(13) Uani 1 1 d . . . . . H29A H 0.748978 0.381586 0.672973 0.063 Uiso 1 1 calc R U . . . H29B H 0.655451 0.471150 0.677387 0.063 Uiso 1 1 calc R U . . . H29C H 0.677241 0.428238 0.639150 0.063 Uiso 1 1 calc R U . . . O1B O 0.2651(3) 0.6445(2) 0.49670(8) 0.0260(7) Uani 1 1 d . . . . . H1BO H 0.215730 0.684884 0.486944 0.031 Uiso 1 1 calc R U . . . C1B C 0.2400(4) 0.6366(3) 0.53353(12) 0.0249(9) Uani 1 1 d . . . . . H1B H 0.264924 0.569409 0.541389 0.030 Uiso 1 1 calc R U . . . C2B C 0.3197(5) 0.7091(4) 0.55559(13) 0.0323(10) Uani 1 1 d . . . . . H2BA H 0.408872 0.698715 0.551406 0.039 Uiso 1 1 calc R U . . . H2BB H 0.297458 0.776639 0.548490 0.039 Uiso 1 1 calc R U . . . C3B C 0.2982(4) 0.6952(4) 0.59447(13) 0.0306(10) Uani 1 1 d . . . . . H3BA H 0.347777 0.744516 0.608061 0.037 Uiso 1 1 calc R U . . . H3BB H 0.329706 0.629985 0.601771 0.037 Uiso 1 1 calc R U . . . C4B C 0.1615(4) 0.7037(3) 0.60402(12) 0.0252(9) Uani 1 1 d . . . . . C5B C 0.0838(5) 0.6378(4) 0.57925(14) 0.0347(11) Uani 1 1 d . . . . . C6B C 0.1049(4) 0.6494(4) 0.54065(13) 0.0308(10) Uani 1 1 d . . . . . H6BA H 0.054678 0.600353 0.527095 0.037 Uiso 1 1 calc R U . . . H6BB H 0.076914 0.715032 0.532774 0.037 Uiso 1 1 calc R U . . . C7B C -0.0145(6) 0.5868(4) 0.58985(15) 0.0384(12) Uani 1 1 d . . . . . H7B H -0.072693 0.562085 0.572436 0.046 Uiso 1 1 calc R U . . . C8B C -0.0372(4) 0.5668(3) 0.62779(12) 0.0256(9) Uani 1 1 d . . . . . H8BA H -0.001675 0.502223 0.634251 0.031 Uiso 1 1 calc R U . . . H8BB H -0.128216 0.563612 0.630579 0.031 Uiso 1 1 calc R U . . . C9B C 0.0188(4) 0.6432(3) 0.65305(11) 0.0218(8) Uani 1 1 d . . . . . H9B H -0.034215 0.703251 0.651652 0.026 Uiso 1 1 calc R U . . . C10B C 0.1531(4) 0.6700(3) 0.64284(11) 0.0222(8) Uani 1 1 d . . . . . H10B H 0.203044 0.608538 0.645217 0.027 Uiso 1 1 calc R U . . . C11B C 0.2124(4) 0.7417(4) 0.66945(13) 0.0296(10) Uani 1 1 d . . . . . H11C H 0.166560 0.804349 0.667682 0.035 Uiso 1 1 calc R U . . . H11D H 0.299403 0.754334 0.663409 0.035 Uiso 1 1 calc R U . . . C12B C 0.2123(4) 0.7047(4) 0.70768(12) 0.0281(9) Uani 1 1 d . . . . . H12C H 0.265841 0.646036 0.710201 0.034 Uiso 1 1 calc R U . . . H12D H 0.248142 0.755649 0.723626 0.034 Uiso 1 1 calc R U . . . C13B C 0.0807(4) 0.6793(3) 0.71848(11) 0.0232(8) Uani 1 1 d . . . . . C14B C 0.0264(4) 0.6060(3) 0.69101(11) 0.0218(8) Uani 1 1 d . . . . . H14B H 0.085650 0.549667 0.691427 0.026 Uiso 1 1 calc R U . . . C15B C -0.0923(4) 0.5681(3) 0.70676(12) 0.0262(9) Uani 1 1 d . . . . . H15C H -0.112772 0.501495 0.698202 0.031 Uiso 1 1 calc R U . . . H15D H -0.163785 0.611792 0.700897 0.031 Uiso 1 1 calc R U . . . C16B C -0.0588(4) 0.5680(3) 0.74693(12) 0.0275(9) Uani 1 1 d . . . . . H16C H -0.122386 0.604424 0.759511 0.033 Uiso 1 1 calc R U . . . H16D H -0.055308 0.500271 0.755981 0.033 Uiso 1 1 calc R U . . . C17B C 0.0703(4) 0.6178(3) 0.75258(12) 0.0255(9) Uani 1 1 d . . . . . H17B H 0.134529 0.565011 0.751961 0.031 Uiso 1 1 calc R U . . . C18B C 0.0876(5) 0.6677(4) 0.78847(15) 0.0399(10) Uani 1 1 d . U . . . H18B H 0.019189 0.716615 0.790206 0.048 Uiso 1 1 calc R U . . . C19B C 0.0745(16) 0.5909(10) 0.8190(2) 0.1150(16) Uani 1 1 d D U . . . H19C H -0.002140 0.552241 0.813910 0.138 Uiso 1 1 calc R U . . . H19D H 0.146057 0.545408 0.818907 0.138 Uiso 1 1 calc R U . . . C20B C 0.0690(15) 0.6332(8) 0.8552(3) 0.1150(16) Uani 1 1 d D . . . . H20C H 0.152708 0.658593 0.862498 0.138 Uiso 1 1 calc R U . . . H20D H 0.011104 0.689506 0.854049 0.138 Uiso 1 1 calc R U . . . C21B C 0.0288(11) 0.5653(7) 0.8830(2) 0.1150(16) Uani 1 1 d D . . . . H21B H -0.054243 0.537009 0.875479 0.138 Uiso 1 1 calc R U . . . C22B C 0.1210(11) 0.4867(7) 0.8859(3) 0.1150(16) Uani 1 1 d D . . . . H22B H 0.131995 0.455026 0.862672 0.138 Uiso 1 1 calc R U . . . C23B C 0.0840(13) 0.4117(8) 0.9134(3) 0.1150(16) Uani 1 1 d D . . . . H23D H -0.004998 0.396923 0.910007 0.172 Uiso 1 1 calc R U . . . H23E H 0.101044 0.438580 0.937018 0.172 Uiso 1 1 calc R U . . . H23F H 0.132525 0.351822 0.910803 0.172 Uiso 1 1 calc R U . . . C24B C 0.2457(10) 0.5253(9) 0.9020(3) 0.1150(16) Uani 1 1 d D . . . . H24D H 0.264556 0.588413 0.891421 0.172 Uiso 1 1 calc R U . . . H24E H 0.312140 0.478715 0.897510 0.172 Uiso 1 1 calc R U . . . H24F H 0.239774 0.533448 0.927435 0.172 Uiso 1 1 calc R U . . . C25B C 0.0170(13) 0.6214(9) 0.9165(3) 0.1150(16) Uani 1 1 d D . . . . H25C H 0.087327 0.667552 0.920273 0.138 Uiso 1 1 calc R U . . . H25D H 0.016535 0.576350 0.936846 0.138 Uiso 1 1 calc R U . . . C26B C -0.1062(12) 0.6764(10) 0.9123(3) 0.1150(16) Uani 1 1 d D . . . . H26D H -0.092124 0.740212 0.901579 0.172 Uiso 1 1 calc R U . . . H26E H -0.140301 0.685741 0.935440 0.172 Uiso 1 1 calc R U . . . H26F H -0.165256 0.638791 0.897279 0.172 Uiso 1 1 calc R U . . . C27B C 0.2126(5) 0.7227(4) 0.79331(15) 0.0406(12) Uani 1 1 d . . . . . H27D H 0.279445 0.682523 0.784350 0.061 Uiso 1 1 calc R U . . . H27E H 0.230567 0.736052 0.818313 0.061 Uiso 1 1 calc R U . . . H27F H 0.207224 0.784405 0.780323 0.061 Uiso 1 1 calc R U . . . C28B C -0.0004(5) 0.7711(3) 0.72063(14) 0.0316(10) Uani 1 1 d . . . . . H28D H -0.007760 0.802683 0.697541 0.047 Uiso 1 1 calc R U . . . H28E H 0.038301 0.816470 0.737839 0.047 Uiso 1 1 calc R U . . . H28F H -0.083386 0.752859 0.727867 0.047 Uiso 1 1 calc R U . . . C29B C 0.1197(6) 0.8106(4) 0.59926(14) 0.0387(12) Uani 1 1 d . . . . . H29D H 0.113893 0.826742 0.574186 0.058 Uiso 1 1 calc R U . . . H29E H 0.180677 0.853631 0.611443 0.058 Uiso 1 1 calc R U . . . H29F H 0.038065 0.819409 0.609120 0.058 Uiso 1 1 calc R U . . . O1C O 1.2139(3) 0.3326(2) 0.50402(9) 0.0288(7) Uani 1 1 d . . . . . H1CO H 1.224459 0.276211 0.512341 0.035 Uiso 1 1 calc R U . . . C1C C 1.2217(4) 0.3293(4) 0.46653(12) 0.0275(9) Uani 1 1 d . . . . . H1C H 1.146225 0.295782 0.455846 0.033 Uiso 1 1 calc R U . . . C2C C 1.2255(4) 0.4342(3) 0.45315(13) 0.0276(9) Uani 1 1 d . . . . . H2CA H 1.149324 0.469207 0.459581 0.033 Uiso 1 1 calc R U . . . H2CB H 1.298499 0.468414 0.464302 0.033 Uiso 1 1 calc R U . . . C3C C 1.2340(4) 0.4350(3) 0.41349(12) 0.0278(9) Uani 1 1 d . . . . . H3CA H 1.238633 0.503834 0.405706 0.033 Uiso 1 1 calc R U . . . H3CB H 1.155784 0.407262 0.402831 0.033 Uiso 1 1 calc R U . . . C4C C 1.3447(4) 0.3789(3) 0.39872(12) 0.0252(9) Uani 1 1 d . . . . . C5C C 1.3498(4) 0.2788(3) 0.41620(12) 0.0236(8) Uani 1 1 d . . . . . C6C C 1.3382(4) 0.2756(3) 0.45603(12) 0.0260(9) Uani 1 1 d . . . . . H6CA H 1.334401 0.206800 0.463852 0.031 Uiso 1 1 calc R U . . . H6CB H 1.412738 0.306067 0.467845 0.031 Uiso 1 1 calc R U . . . C7C C 1.3646(4) 0.1950(3) 0.39905(13) 0.0278(9) Uani 1 1 d . . . . . H7C H 1.365623 0.136120 0.412222 0.033 Uiso 1 1 calc R U . . . C8C C 1.3795(4) 0.1883(3) 0.36026(13) 0.0286(9) Uani 1 1 d . . . . . H8CA H 1.303640 0.158243 0.349043 0.034 Uiso 1 1 calc R U . . . H8CB H 1.450679 0.144695 0.355983 0.034 Uiso 1 1 calc R U . . . C9C C 1.4017(4) 0.2875(3) 0.34279(12) 0.0255(9) Uani 1 1 d . . . . . H9C H 1.491525 0.305657 0.346736 0.031 Uiso 1 1 calc R U . . . C10C C 1.3213(4) 0.3671(3) 0.35836(12) 0.0252(9) Uani 1 1 d . . . . . H10C H 1.232726 0.345475 0.354428 0.030 Uiso 1 1 calc R U . . . C11C C 1.3331(5) 0.4639(4) 0.33822(13) 0.0318(10) Uani 1 1 d . . . . . H11E H 1.274513 0.511981 0.347560 0.038 Uiso 1 1 calc R U . . . H11F H 1.418579 0.489641 0.342583 0.038 Uiso 1 1 calc R U . . . C12C C 1.3062(5) 0.4540(4) 0.29859(13) 0.0319(10) Uani 1 1 d . . . . . H12E H 1.320644 0.517700 0.287219 0.038 Uiso 1 1 calc R U . . . H12F H 1.217433 0.436487 0.293939 0.038 Uiso 1 1 calc R U . . . C13C C 1.3890(4) 0.3756(4) 0.28230(14) 0.0317(10) Uani 1 1 d . . . . . C14C C 1.3704(4) 0.2811(3) 0.30350(12) 0.0248(9) Uani 1 1 d . . . . . H14C H 1.278999 0.266912 0.301071 0.030 Uiso 1 1 calc R U . . . C15C C 1.4319(5) 0.2030(4) 0.28245(13) 0.0322(10) Uani 1 1 d . . . . . H15E H 1.395965 0.137937 0.286981 0.039 Uiso 1 1 calc R U . . . H15F H 1.522844 0.200973 0.288066 0.039 Uiso 1 1 calc R U . . . C16C C 1.4032(6) 0.2348(4) 0.24409(16) 0.0412(12) Uani 1 1 d . . . . . H16E H 1.342258 0.189564 0.232390 0.049 Uiso 1 1 calc R U . . . H16F H 1.480273 0.234064 0.230967 0.049 Uiso 1 1 calc R U . . . C17C C 1.3481(6) 0.3404(4) 0.24480(16) 0.0409(12) Uani 1 1 d . . . . . H17C H 1.255352 0.333511 0.244076 0.049 Uiso 1 1 calc R U . . . C18C C 1.3790(9) 0.3987(6) 0.2128(2) 0.0738(19) Uani 1 1 d . U . . . H18C H 1.471482 0.397871 0.210910 0.089 Uiso 1 1 calc R U . . . C19C C 1.3166(19) 0.350(2) 0.1783(4) 0.202(4) Uani 1 1 d D U . . . H19E H 1.341651 0.280664 0.178579 0.242 Uiso 1 1 calc R U . . . H19F H 1.225357 0.351597 0.180756 0.242 Uiso 1 1 calc R U . . . C20C C 1.3399(16) 0.389(2) 0.1416(4) 0.202(4) Uani 1 1 d D . . . . H20E H 1.292895 0.349302 0.123882 0.242 Uiso 1 1 calc R U . . . H20F H 1.308331 0.457171 0.139636 0.242 Uiso 1 1 calc R U . . . C21C C 1.4753(16) 0.3882(13) 0.1340(4) 0.202(4) Uani 1 1 d D . . . . H21C H 1.517596 0.435932 0.150553 0.242 Uiso 1 1 calc R U . . . C22C C 1.4999(16) 0.4226(14) 0.0972(4) 0.202(4) Uani 1 1 d D . . . . H22C H 1.438512 0.393886 0.079469 0.242 Uiso 1 1 calc R U . . . C23C C 1.6321(16) 0.3897(16) 0.0908(4) 0.202(4) Uani 1 1 d D . . . . H23G H 1.647645 0.397275 0.065817 0.303 Uiso 1 1 calc R U . . . H23H H 1.642119 0.321023 0.097500 0.303 Uiso 1 1 calc R U . . . H23I H 1.691521 0.429697 0.104857 0.303 Uiso 1 1 calc R U . . . C24C C 1.504(2) 0.5308(13) 0.0943(4) 0.202(4) Uani 1 1 d D . . . . H24G H 1.419538 0.555705 0.088846 0.303 Uiso 1 1 calc R U . . . H24H H 1.558119 0.549361 0.075534 0.303 Uiso 1 1 calc R U . . . H24I H 1.536462 0.558598 0.116615 0.303 Uiso 1 1 calc R U . . . C25C C 1.535(2) 0.2910(14) 0.1416(4) 0.202(4) Uani 1 1 d D . . . . H25E H 1.523969 0.272103 0.166310 0.242 Uiso 1 1 calc R U . . . H25F H 1.625021 0.293962 0.137696 0.242 Uiso 1 1 calc R U . . . C26C C 1.472(2) 0.2178(15) 0.1171(5) 0.202(4) Uani 1 1 d D . . . . H26G H 1.412161 0.251498 0.100938 0.303 Uiso 1 1 calc R U . . . H26H H 1.427689 0.169488 0.130742 0.303 Uiso 1 1 calc R U . . . H26I H 1.534620 0.184843 0.103579 0.303 Uiso 1 1 calc R U . . . C27C C 1.3362(9) 0.5061(6) 0.2145(2) 0.072(2) Uani 1 1 d . . . . . H27G H 1.352866 0.538997 0.192453 0.108 Uiso 1 1 calc R U . . . H27H H 1.381819 0.539024 0.234060 0.108 Uiso 1 1 calc R U . . . H27I H 1.246604 0.508306 0.218201 0.108 Uiso 1 1 calc R U . . . C28C C 1.5249(5) 0.4100(4) 0.28394(16) 0.0388(12) Uani 1 1 d . . . . . H28G H 1.576515 0.361424 0.272639 0.058 Uiso 1 1 calc R U . . . H28H H 1.554476 0.417928 0.308528 0.058 Uiso 1 1 calc R U . . . H28I H 1.530695 0.472595 0.271687 0.058 Uiso 1 1 calc R U . . . C29C C 1.4676(5) 0.4330(4) 0.40836(13) 0.0304(10) Uani 1 1 d . . . . . H29G H 1.536500 0.399997 0.397377 0.046 Uiso 1 1 calc R U . . . H29H H 1.482874 0.432906 0.433930 0.046 Uiso 1 1 calc R U . . . H29I H 1.461513 0.500475 0.399902 0.046 Uiso 1 1 calc R U . . . O1D O 0.9552(3) 0.6763(2) 0.43565(9) 0.0291(7) Uani 1 1 d . . . . . H1DO H 1.015460 0.703771 0.446589 0.035 Uiso 1 1 calc R U . . . C1D C 0.9817(4) 0.6668(4) 0.39945(13) 0.0292(9) Uani 1 1 d . . . . . H1D H 1.073925 0.669022 0.397055 0.035 Uiso 1 1 calc R U . . . C2D C 0.9325(5) 0.5689(3) 0.38735(13) 0.0298(10) Uani 1 1 d . . . . . H2DA H 0.842419 0.564573 0.391490 0.036 Uiso 1 1 calc R U . . . H2DB H 0.975947 0.516530 0.401064 0.036 Uiso 1 1 calc R U . . . C3D C 0.9525(5) 0.5544(3) 0.34796(14) 0.0314(10) Uani 1 1 d . . . . . H3DA H 0.919093 0.489730 0.340631 0.038 Uiso 1 1 calc R U . . . H3DB H 1.043078 0.554264 0.344369 0.038 Uiso 1 1 calc R U . . . C4D C 0.8891(4) 0.6343(3) 0.32410(12) 0.0258(9) Uani 1 1 d . . . . . C5D C 0.9289(5) 0.7343(4) 0.33839(13) 0.0308(10) Uani 1 1 d . . . . . C6D C 0.9195(5) 0.7492(3) 0.37760(13) 0.0316(10) Uani 1 1 d . . . . . H6DA H 0.830504 0.753292 0.382982 0.038 Uiso 1 1 calc R U . . . H6DB H 0.959370 0.812060 0.384435 0.038 Uiso 1 1 calc R U . . . C7D C 0.9642(5) 0.8060(4) 0.31810(15) 0.0376(11) Uani 1 1 d . . . . . H7D H 0.987601 0.865845 0.329211 0.045 Uiso 1 1 calc R U . . . C8D C 0.9705(6) 0.8011(4) 0.27884(15) 0.0388(12) Uani 1 1 d . . . . . H8DA H 1.059044 0.799695 0.272815 0.047 Uiso 1 1 calc R U . . . H8DB H 0.932232 0.860691 0.268331 0.047 Uiso 1 1 calc R U . . . C9D C 0.9043(5) 0.7116(4) 0.26289(13) 0.0313(10) Uani 1 1 d . . . . . H9D H 0.812352 0.723597 0.261898 0.038 Uiso 1 1 calc R U . . . C10D C 0.9331(5) 0.6213(3) 0.28613(13) 0.0284(9) Uani 1 1 d . . . . . H10D H 1.025853 0.614552 0.288180 0.034 Uiso 1 1 calc R U . . . C11D C 0.8822(6) 0.5278(4) 0.26810(17) 0.0460(14) Uani 1 1 d . . . . . H11G H 0.910713 0.470567 0.282188 0.055 Uiso 1 1 calc R U . . . H11H H 0.790032 0.529141 0.267635 0.055 Uiso 1 1 calc R U . . . C12D C 0.9228(7) 0.5158(5) 0.23124(17) 0.0516(15) Uani 1 1 d . . . . . H12G H 0.883729 0.456235 0.220898 0.062 Uiso 1 1 calc R U . . . H12H H 1.014269 0.506641 0.231927 0.062 Uiso 1 1 calc R U . . . C13D C 0.8880(6) 0.6033(4) 0.20763(15) 0.0430(13) Uani 1 1 d . . . . . C14D C 0.9444(6) 0.6927(4) 0.22604(14) 0.0384(11) Uani 1 1 d . . . . . H14D H 1.036038 0.679914 0.228534 0.046 Uiso 1 1 calc R U . . . C15D C 0.9282(7) 0.7740(5) 0.19873(17) 0.0522(15) Uani 1 1 d . . . . . H15G H 0.993758 0.824271 0.202543 0.063 Uiso 1 1 calc R U . . . H15H H 0.845673 0.805517 0.200082 0.063 Uiso 1 1 calc R U . . . C16D C 0.9394(8) 0.7240(6) 0.1629(2) 0.0607(17) Uani 1 1 d . . . . . H16G H 1.014845 0.746732 0.151540 0.073 Uiso 1 1 calc R U . . . H16H H 0.865401 0.738168 0.147194 0.073 Uiso 1 1 calc R U . . . C17D C 0.9487(7) 0.6086(5) 0.17145(17) 0.0537(15) Uani 1 1 d . . . . . H17D H 1.039245 0.594412 0.176282 0.064 Uiso 1 1 calc R U . . . C18D C 0.9083(11) 0.5473(6) 0.1405(2) 0.080(2) Uani 1 1 d . U . . . H18D H 0.820551 0.566053 0.133497 0.096 Uiso 1 1 calc R U . . . C19D C 0.987(2) 0.564(2) 0.1086(4) 0.208(4) Uani 1 1 d D U . . . H19G H 1.002762 0.635293 0.106493 0.250 Uiso 1 1 calc R U . . . H19H H 1.068289 0.531639 0.112842 0.250 Uiso 1 1 calc R U . . . C20D C 0.9277(16) 0.528(2) 0.0743(4) 0.208(4) Uani 1 1 d D . . . . H20G H 0.846629 0.561110 0.069565 0.250 Uiso 1 1 calc R U . . . H20H H 0.912032 0.457068 0.075984 0.250 Uiso 1 1 calc R U . . . C21D C 1.0123(16) 0.5478(14) 0.0439(4) 0.208(4) Uani 1 1 d D . . . . H21D H 0.966820 0.511906 0.024306 0.250 Uiso 1 1 calc R U . . . C22D C 1.1298(15) 0.4946(14) 0.0465(4) 0.208(4) Uani 1 1 d D . . . . H22D H 1.176739 0.521930 0.067586 0.250 Uiso 1 1 calc R U . . . C23D C 1.2095(18) 0.5111(17) 0.0173(5) 0.208(4) Uani 1 1 d D . . . . H23J H 1.158616 0.510946 -0.004842 0.312 Uiso 1 1 calc R U . . . H23K H 1.271981 0.459085 0.016755 0.312 Uiso 1 1 calc R U . . . H23L H 1.251400 0.574310 0.020231 0.312 Uiso 1 1 calc R U . . . C24D C 1.117(2) 0.3885(13) 0.0536(5) 0.208(4) Uani 1 1 d D . . . . H24J H 1.085416 0.355293 0.032163 0.312 Uiso 1 1 calc R U . . . H24K H 1.058515 0.378878 0.072177 0.312 Uiso 1 1 calc R U . . . H24L H 1.198455 0.361474 0.061129 0.312 Uiso 1 1 calc R U . . . C25D C 1.0161(18) 0.6488(13) 0.0289(5) 0.208(4) Uani 1 1 d D . . . . H25G H 1.050181 0.648171 0.005269 0.250 Uiso 1 1 calc R U . . . H25H H 1.067787 0.692564 0.044360 0.250 Uiso 1 1 calc R U . . . C26D C 0.8806(19) 0.6813(16) 0.0270(5) 0.208(4) Uani 1 1 d D . . . . H26J H 0.826347 0.623774 0.025427 0.312 Uiso 1 1 calc R U . . . H26K H 0.864645 0.722275 0.006163 0.312 Uiso 1 1 calc R U . . . H26L H 0.863544 0.718677 0.048104 0.312 Uiso 1 1 calc R U . . . C27D C 0.9088(12) 0.4395(7) 0.1481(2) 0.088(3) Uani 1 1 d . . . . . H27J H 0.895561 0.403209 0.126115 0.132 Uiso 1 1 calc R U . . . H27K H 0.841896 0.424094 0.163764 0.132 Uiso 1 1 calc R U . . . H27L H 0.989251 0.421007 0.159529 0.132 Uiso 1 1 calc R U . . . C28D C 0.7465(7) 0.6108(5) 0.20184(17) 0.0529(15) Uani 1 1 d . . . . . H28J H 0.725927 0.659928 0.183776 0.079 Uiso 1 1 calc R U . . . H28K H 0.710007 0.629817 0.223853 0.079 Uiso 1 1 calc R U . . . H28L H 0.712730 0.547355 0.194168 0.079 Uiso 1 1 calc R U . . . C29D C 0.7478(5) 0.6243(4) 0.32563(15) 0.0378(11) Uani 1 1 d . . . . . H29J H 0.706709 0.669739 0.308879 0.057 Uiso 1 1 calc R U . . . H29K H 0.723194 0.639520 0.349406 0.057 Uiso 1 1 calc R U . . . H29L H 0.723022 0.557321 0.319575 0.057 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0261(16) 0.0256(15) 0.0305(16) 0.0037(13) 0.0013(12) 0.0008(12) O2 0.0257(16) 0.0274(16) 0.0409(19) 0.0009(14) 0.0023(14) 0.0032(13) O3 0.0238(15) 0.0222(14) 0.0273(16) 0.0049(12) 0.0038(12) 0.0009(12) O4 0.0228(15) 0.0207(14) 0.0289(16) 0.0030(12) 0.0009(12) 0.0018(12) O5 0.0224(15) 0.0273(15) 0.0304(17) 0.0049(13) 0.0032(12) 0.0010(12) C1 0.024(2) 0.0222(19) 0.022(2) -0.0026(16) -0.0002(16) -0.0001(16) C2 0.022(2) 0.0176(18) 0.023(2) -0.0013(15) 0.0015(15) 0.0010(15) C3 0.025(2) 0.0167(18) 0.023(2) -0.0008(15) 0.0008(16) -0.0005(15) C4 0.022(2) 0.0195(19) 0.026(2) 0.0010(16) 0.0006(16) -0.0010(15) C5 0.0192(19) 0.0204(18) 0.023(2) -0.0007(16) 0.0002(15) -0.0010(15) C6 0.0181(19) 0.022(2) 0.027(2) 0.0002(16) 0.0012(16) -0.0012(15) C7 0.0192(19) 0.0214(19) 0.024(2) -0.0001(16) -0.0007(15) -0.0004(16) O1A 0.0324(17) 0.0237(15) 0.0318(17) 0.0010(13) 0.0055(13) -0.0017(13) C1A 0.028(2) 0.023(2) 0.032(2) 0.0022(18) 0.0000(18) -0.0012(17) C2A 0.027(2) 0.027(2) 0.038(3) -0.0039(19) 0.0050(19) 0.0010(18) C3A 0.030(2) 0.028(2) 0.036(3) -0.0025(19) -0.0006(19) 0.0029(19) C4A 0.025(2) 0.026(2) 0.037(3) -0.0024(19) 0.0001(18) -0.0024(18) C5A 0.030(2) 0.027(2) 0.037(3) 0.000(2) 0.0000(19) 0.0030(19) C6A 0.031(2) 0.028(2) 0.039(3) -0.001(2) 0.003(2) 0.0038(19) C7A 0.044(3) 0.047(3) 0.041(3) 0.001(2) 0.005(2) 0.009(3) C8A 0.047(3) 0.046(3) 0.044(3) 0.006(3) 0.006(2) 0.011(3) C9A 0.037(3) 0.031(2) 0.041(3) -0.001(2) 0.004(2) 0.002(2) C10A 0.029(2) 0.029(2) 0.036(3) -0.0031(19) -0.0019(19) -0.0015(19) C11A 0.044(3) 0.056(4) 0.046(3) -0.004(3) -0.006(3) 0.008(3) C12A 0.057(4) 0.061(4) 0.047(4) -0.001(3) -0.006(3) 0.009(3) C13A 0.041(3) 0.050(3) 0.048(3) -0.007(3) -0.006(3) -0.002(3) C14A 0.039(3) 0.038(3) 0.039(3) -0.002(2) 0.003(2) 0.002(2) C15A 0.062(4) 0.052(4) 0.056(4) -0.004(3) 0.003(3) 0.004(3) C16A 0.062(4) 0.068(5) 0.062(4) -0.007(4) 0.009(3) 0.012(4) C17A 0.064(4) 0.061(4) 0.054(4) -0.008(3) -0.004(3) 0.002(3) C18A 0.099(8) 0.112(9) 0.143(8) -0.021(8) -0.049(5) 0.018(7) C19A 0.279(15) 0.43(2) 0.161(8) -0.006(12) 0.024(8) -0.008(15) C20A 0.279(15) 0.43(2) 0.161(8) -0.006(12) 0.024(8) -0.008(15) C21A 0.279(15) 0.43(2) 0.161(8) -0.006(12) 0.024(8) -0.008(15) C22A 0.279(15) 0.43(2) 0.161(8) -0.006(12) 0.024(8) -0.008(15) C23A 0.279(15) 0.43(2) 0.161(8) -0.006(12) 0.024(8) -0.008(15) C24A 0.279(15) 0.43(2) 0.161(8) -0.006(12) 0.024(8) -0.008(15) C25A 0.279(15) 0.43(2) 0.161(8) -0.006(12) 0.024(8) -0.008(15) C26A 0.279(15) 0.43(2) 0.161(8) -0.006(12) 0.024(8) -0.008(15) C27A 0.146(12) 0.114(10) 0.099(9) -0.016(7) -0.036(8) 0.027(9) C28A 0.065(5) 0.083(5) 0.059(4) -0.010(4) -0.004(4) -0.015(4) C29A 0.036(3) 0.038(3) 0.053(3) -0.004(2) 0.000(2) -0.007(2) O1B 0.0252(15) 0.0249(15) 0.0279(16) 0.0015(12) 0.0026(12) 0.0023(12) C1B 0.026(2) 0.023(2) 0.026(2) -0.0003(16) 0.0037(16) 0.0019(17) C2B 0.029(2) 0.035(2) 0.033(3) 0.003(2) 0.0023(18) -0.005(2) C3B 0.023(2) 0.037(3) 0.031(2) 0.0003(19) -0.0017(17) -0.0037(19) C4B 0.021(2) 0.023(2) 0.032(2) 0.0011(17) 0.0003(16) -0.0014(16) C5B 0.030(2) 0.041(3) 0.033(3) -0.005(2) 0.0027(19) -0.005(2) C6B 0.027(2) 0.035(2) 0.030(2) 0.0000(19) 0.0014(18) -0.0043(19) C7B 0.044(3) 0.036(3) 0.035(3) -0.002(2) -0.001(2) -0.014(2) C8B 0.025(2) 0.024(2) 0.028(2) -0.0021(17) -0.0001(17) -0.0030(17) C9B 0.0193(19) 0.0216(19) 0.024(2) -0.0010(16) 0.0012(15) -0.0005(15) C10B 0.0197(19) 0.0207(19) 0.026(2) 0.0012(16) 0.0004(15) -0.0015(16) C11B 0.029(2) 0.030(2) 0.030(2) 0.0015(18) -0.0005(18) -0.0060(19) C12B 0.027(2) 0.030(2) 0.027(2) -0.0002(18) 0.0008(17) -0.0051(18) C13B 0.024(2) 0.021(2) 0.024(2) -0.0008(16) -0.0002(16) -0.0010(16) C14B 0.021(2) 0.0188(18) 0.025(2) -0.0016(16) -0.0007(16) 0.0001(15) C15B 0.020(2) 0.026(2) 0.032(2) -0.0034(18) 0.0000(17) -0.0019(17) C16B 0.030(2) 0.024(2) 0.030(2) 0.0009(17) 0.0068(18) -0.0004(18) C17B 0.026(2) 0.024(2) 0.027(2) -0.0027(17) 0.0010(17) 0.0011(17) C18B 0.031(2) 0.043(3) 0.045(3) -0.0243(17) -0.004(2) 0.004(2) C19B 0.168(5) 0.100(3) 0.078(2) 0.014(2) 0.021(3) 0.014(3) C20B 0.168(5) 0.100(3) 0.078(2) 0.014(2) 0.021(3) 0.014(3) C21B 0.168(5) 0.100(3) 0.078(2) 0.014(2) 0.021(3) 0.014(3) C22B 0.168(5) 0.100(3) 0.078(2) 0.014(2) 0.021(3) 0.014(3) C23B 0.168(5) 0.100(3) 0.078(2) 0.014(2) 0.021(3) 0.014(3) C24B 0.168(5) 0.100(3) 0.078(2) 0.014(2) 0.021(3) 0.014(3) C25B 0.168(5) 0.100(3) 0.078(2) 0.014(2) 0.021(3) 0.014(3) C26B 0.168(5) 0.100(3) 0.078(2) 0.014(2) 0.021(3) 0.014(3) C27B 0.044(3) 0.041(3) 0.036(3) -0.003(2) 0.000(2) -0.003(2) C28B 0.036(3) 0.023(2) 0.036(3) -0.0044(18) 0.001(2) -0.0013(19) C29B 0.050(3) 0.032(2) 0.035(3) 0.000(2) 0.002(2) 0.006(2) O1C 0.0303(17) 0.0270(16) 0.0293(17) 0.0015(13) 0.0037(13) 0.0051(13) C1C 0.023(2) 0.030(2) 0.030(2) -0.0001(18) -0.0020(17) 0.0014(18) C2C 0.027(2) 0.024(2) 0.032(2) -0.0008(18) 0.0018(18) 0.0044(17) C3C 0.029(2) 0.024(2) 0.030(2) 0.0020(18) 0.0005(18) 0.0040(18) C4C 0.025(2) 0.022(2) 0.029(2) -0.0001(17) -0.0015(17) -0.0002(17) C5C 0.020(2) 0.0214(19) 0.029(2) 0.0019(17) -0.0017(16) 0.0023(16) C6C 0.027(2) 0.024(2) 0.027(2) -0.0009(17) 0.0015(17) 0.0039(17) C7C 0.026(2) 0.024(2) 0.033(2) 0.0015(18) -0.0017(18) 0.0007(17) C8C 0.028(2) 0.026(2) 0.032(2) 0.0000(18) -0.0038(18) 0.0012(18) C9C 0.022(2) 0.023(2) 0.032(2) 0.0003(17) 0.0006(17) 0.0008(16) C10C 0.023(2) 0.022(2) 0.030(2) 0.0018(17) -0.0028(17) 0.0018(16) C11C 0.036(3) 0.027(2) 0.033(3) 0.0016(19) 0.0018(19) 0.0028(19) C12C 0.031(2) 0.031(2) 0.034(3) 0.0031(19) 0.0002(19) 0.0053(19) C13C 0.026(2) 0.029(2) 0.040(3) -0.001(2) 0.0003(19) 0.0006(19) C14C 0.021(2) 0.026(2) 0.027(2) -0.0022(17) -0.0030(16) -0.0014(16) C15C 0.032(2) 0.030(2) 0.035(3) -0.0016(19) 0.0031(19) -0.0031(19) C16C 0.043(3) 0.040(3) 0.041(3) 0.000(2) 0.005(2) -0.001(2) C17C 0.042(3) 0.039(3) 0.043(3) 0.007(2) 0.006(2) 0.002(2) C18C 0.086(5) 0.059(4) 0.080(4) 0.028(3) 0.038(4) 0.014(4) C19C 0.211(8) 0.271(11) 0.122(4) -0.022(6) 0.005(5) -0.069(9) C20C 0.211(8) 0.271(11) 0.122(4) -0.022(6) 0.005(5) -0.069(9) C21C 0.211(8) 0.271(11) 0.122(4) -0.022(6) 0.005(5) -0.069(9) C22C 0.211(8) 0.271(11) 0.122(4) -0.022(6) 0.005(5) -0.069(9) C23C 0.211(8) 0.271(11) 0.122(4) -0.022(6) 0.005(5) -0.069(9) C24C 0.211(8) 0.271(11) 0.122(4) -0.022(6) 0.005(5) -0.069(9) C25C 0.211(8) 0.271(11) 0.122(4) -0.022(6) 0.005(5) -0.069(9) C26C 0.211(8) 0.271(11) 0.122(4) -0.022(6) 0.005(5) -0.069(9) C27C 0.095(6) 0.060(5) 0.061(5) 0.010(4) 0.003(4) 0.006(4) C28C 0.032(3) 0.033(3) 0.052(3) 0.002(2) 0.007(2) -0.003(2) C29C 0.030(2) 0.028(2) 0.033(2) -0.0011(19) 0.0012(19) -0.0030(18) O1D 0.0255(15) 0.0308(16) 0.0309(17) -0.0031(13) 0.0013(12) -0.0047(13) C1D 0.024(2) 0.030(2) 0.033(2) -0.0009(19) 0.0024(17) -0.0017(18) C2D 0.030(2) 0.024(2) 0.035(3) -0.0024(18) -0.0014(19) 0.0037(18) C3D 0.034(2) 0.022(2) 0.038(3) -0.0021(19) -0.0008(19) 0.0055(18) C4D 0.029(2) 0.0183(19) 0.031(2) -0.0001(17) 0.0024(17) 0.0017(17) C5D 0.035(2) 0.025(2) 0.033(2) -0.0022(18) 0.0027(19) -0.0007(19) C6D 0.041(3) 0.020(2) 0.034(3) -0.0014(18) 0.007(2) -0.0012(19) C7D 0.042(3) 0.029(2) 0.041(3) -0.003(2) 0.002(2) -0.007(2) C8D 0.044(3) 0.032(3) 0.041(3) 0.001(2) 0.004(2) -0.008(2) C9D 0.032(2) 0.025(2) 0.036(3) -0.0006(19) 0.0029(19) -0.0009(19) C10D 0.031(2) 0.025(2) 0.029(2) -0.0003(18) 0.0044(18) 0.0030(18) C11D 0.061(4) 0.028(3) 0.049(3) 0.001(2) -0.002(3) 0.005(2) C12D 0.069(4) 0.040(3) 0.045(3) 0.002(3) 0.003(3) 0.010(3) C13D 0.055(3) 0.036(3) 0.037(3) 0.001(2) -0.002(2) 0.004(2) C14D 0.046(3) 0.036(3) 0.033(3) 0.002(2) 0.005(2) 0.001(2) C15D 0.069(4) 0.040(3) 0.047(3) 0.006(3) 0.004(3) -0.003(3) C16D 0.072(5) 0.058(4) 0.052(4) 0.003(3) 0.005(3) 0.001(4) C17D 0.065(4) 0.051(4) 0.045(3) -0.002(3) 0.004(3) 0.000(3) C18D 0.120(7) 0.061(5) 0.057(4) -0.006(4) -0.021(3) 0.007(5) C19D 0.255(10) 0.260(11) 0.115(5) -0.023(6) 0.068(5) -0.028(9) C20D 0.255(10) 0.260(11) 0.115(5) -0.023(6) 0.068(5) -0.028(9) C21D 0.255(10) 0.260(11) 0.115(5) -0.023(6) 0.068(5) -0.028(9) C22D 0.255(10) 0.260(11) 0.115(5) -0.023(6) 0.068(5) -0.028(9) C23D 0.255(10) 0.260(11) 0.115(5) -0.023(6) 0.068(5) -0.028(9) C24D 0.255(10) 0.260(11) 0.115(5) -0.023(6) 0.068(5) -0.028(9) C25D 0.255(10) 0.260(11) 0.115(5) -0.023(6) 0.068(5) -0.028(9) C26D 0.255(10) 0.260(11) 0.115(5) -0.023(6) 0.068(5) -0.028(9) C27D 0.135(9) 0.074(6) 0.054(5) -0.003(4) 0.002(5) 0.016(6) C28D 0.063(4) 0.052(4) 0.043(3) -0.002(3) -0.001(3) -0.004(3) C29D 0.033(3) 0.042(3) 0.039(3) 0.002(2) -0.002(2) -0.002(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 C1 O2 H2 109.5 . . ? C4 O3 H3A 109.5 . . ? C5 O4 H4O 109.5 . . ? C6 O5 H5O 109.5 . . ? O1 C1 O2 122.9(4) . . ? O1 C1 C2 123.5(4) . . ? O2 C1 C2 113.6(4) . . ? C3 C2 C7 121.0(4) . . ? C3 C2 C1 120.0(4) . . ? C7 C2 C1 119.0(4) . . ? C4 C3 C2 119.0(4) . . ? C4 C3 H3 120.5 . . ? C2 C3 H3 120.5 . . ? O3 C4 C3 122.1(4) . . ? O3 C4 C5 116.6(4) . . ? C3 C4 C5 121.2(4) . . ? O4 C5 C4 117.8(4) . . ? O4 C5 C6 123.2(4) . . ? C4 C5 C6 119.0(4) . . ? O5 C6 C7 123.5(4) . . ? O5 C6 C5 115.8(4) . . ? C7 C6 C5 120.7(4) . . ? C6 C7 C2 118.9(4) . . ? C6 C7 H7 120.5 . . ? C2 C7 H7 120.5 . . ? C1A O1A H1AO 109.5 . . ? O1A C1A C6A 107.5(4) . . ? O1A C1A C2A 110.6(4) . . ? C6A C1A C2A 110.8(4) . . ? O1A C1A H1A 109.3 . . ? C6A C1A H1A 109.3 . . ? C2A C1A H1A 109.3 . . ? C1A C2A C3A 110.2(4) . . ? C1A C2A H2AA 109.6 . . ? C3A C2A H2AA 109.6 . . ? C1A C2A H2AB 109.6 . . ? C3A C2A H2AB 109.6 . . ? H2AA C2A H2AB 108.1 . . ? C2A C3A C4A 112.7(4) . . ? C2A C3A H3AA 109.0 . . ? C4A C3A H3AA 109.0 . . ? C2A C3A H3AB 109.0 . . ? C4A C3A H3AB 109.0 . . ? H3AA C3A H3AB 107.8 . . ? C29A C4A C10A 111.7(4) . . ? C29A C4A C5A 108.6(4) . . ? C10A C4A C5A 110.0(4) . . ? C29A C4A C3A 109.5(4) . . ? C10A C4A C3A 108.7(4) . . ? C5A C4A C3A 108.4(4) . . ? C7A C5A C6A 120.6(5) . . ? C7A C5A C4A 123.5(5) . . ? C6A C5A C4A 115.8(4) . . ? C5A C6A C1A 112.1(4) . . ? C5A C6A H6AA 109.2 . . ? C1A C6A H6AA 109.2 . . ? C5A C6A H6AB 109.2 . . ? C1A C6A H6AB 109.2 . . ? H6AA C6A H6AB 107.9 . . ? C5A C7A C8A 124.5(5) . . ? C5A C7A H7A 117.8 . . ? C8A C7A H7A 117.8 . . ? C7A C8A C9A 113.0(5) . . ? C7A C8A H8AA 109.0 . . ? C9A C8A H8AA 109.0 . . ? C7A C8A H8AB 109.0 . . ? C9A C8A H8AB 109.0 . . ? H8AA C8A H8AB 107.8 . . ? C14A C9A C8A 110.5(5) . . ? C14A C9A C10A 110.1(4) . . ? C8A C9A C10A 108.9(5) . . ? C14A C9A H9A 109.1 . . ? C8A C9A H9A 109.1 . . ? C10A C9A H9A 109.1 . . ? C4A C10A C11A 114.0(4) . . ? C4A C10A C9A 113.0(4) . . ? C11A C10A C9A 110.3(4) . . ? C4A C10A H10A 106.3 . . ? C11A C10A H10A 106.3 . . ? C9A C10A H10A 106.3 . . ? C10A C11A C12A 114.3(5) . . ? C10A C11A H11A 108.7 . . ? C12A C11A H11A 108.7 . . ? C10A C11A H11B 108.7 . . ? C12A C11A H11B 108.7 . . ? H11A C11A H11B 107.6 . . ? C13A C12A C11A 111.9(6) . . ? C13A C12A H12A 109.2 . . ? C11A C12A H12A 109.2 . . ? C13A C12A H12B 109.2 . . ? C11A C12A H12B 109.2 . . ? H12A C12A H12B 107.9 . . ? C12A C13A C28A 112.0(6) . . ? C12A C13A C14A 105.9(5) . . ? C28A C13A C14A 111.9(6) . . ? C12A C13A C17A 117.5(6) . . ? C28A C13A C17A 110.2(6) . . ? C14A C13A C17A 98.6(5) . . ? C9A C14A C13A 115.8(5) . . ? C9A C14A C15A 118.5(5) . . ? C13A C14A C15A 104.0(5) . . ? C9A C14A H14A 105.9 . . ? C13A C14A H14A 105.9 . . ? C15A C14A H14A 105.9 . . ? C16A C15A C14A 103.8(6) . . ? C16A C15A H15A 111.0 . . ? C14A C15A H15A 111.0 . . ? C16A C15A H15B 111.0 . . ? C14A C15A H15B 111.0 . . ? H15A C15A H15B 109.0 . . ? C15A C16A C17A 106.9(6) . . ? C15A C16A H16A 110.3 . . ? C17A C16A H16A 110.3 . . ? C15A C16A H16B 110.3 . . ? C17A C16A H16B 110.3 . . ? H16A C16A H16B 108.6 . . ? C16A C17A C13A 104.7(6) . . ? C16A C17A C18A 112.0(8) . . ? C13A C17A C18A 119.7(9) . . ? C16A C17A H17A 106.5 . . ? C13A C17A H17A 106.5 . . ? C18A C17A H17A 106.5 . . ? C27A C18A C19A 113(2) . . ? C27A C18A C17A 109.5(10) . . ? C19A C18A C17A 110.4(14) . . ? C27A C18A H18A 107.9 . . ? C19A C18A H18A 107.9 . . ? C17A C18A H18A 107.9 . . ? C20A C19A C18A 115(2) . . ? C20A C19A H19A 108.6 . . ? C18A C19A H19A 108.6 . . ? C20A C19A H19B 108.6 . . ? C18A C19A H19B 108.6 . . ? H19A C19A H19B 107.5 . . ? C21A C20A C19A 109.8(12) . . ? C21A C20A H20A 109.7 . . ? C19A C20A H20A 109.7 . . ? C21A C20A H20B 109.7 . . ? C19A C20A H20B 109.7 . . ? H20A C20A H20B 108.2 . . ? C25A C21A C22A 112.7(11) . . ? C25A C21A C20A 110.4(16) . . ? C22A C21A C20A 109.0(12) . . ? C25A C21A H21A 108.2 . . ? C22A C21A H21A 108.2 . . ? C20A C21A H21A 108.2 . . ? C23A C22A C24A 106.8(12) . . ? C23A C22A C21A 106.6(12) . . ? C24A C22A C21A 112.1(12) . . ? C23A C22A H22A 110.4 . . ? C24A C22A H22A 110.4 . . ? C21A C22A H22A 110.4 . . ? C22A C23A H23A 109.5 . . ? C22A C23A H23B 109.5 . . ? H23A C23A H23B 109.5 . . ? C22A C23A H23C 109.5 . . ? H23A C23A H23C 109.5 . . ? H23B C23A H23C 109.5 . . ? C22A C24A H24A 109.5 . . ? C22A C24A H24B 109.5 . . ? H24A C24A H24B 109.5 . . ? C22A C24A H24C 109.5 . . ? H24A C24A H24C 109.5 . . ? H24B C24A H24C 109.5 . . ? C21A C25A C26A 110.9(13) . . ? C21A C25A H25A 109.5 . . ? C26A C25A H25A 109.5 . . ? C21A C25A H25B 109.5 . . ? C26A C25A H25B 109.5 . . ? H25A C25A H25B 108.0 . . ? C25A C26A H26A 109.5 . . ? C25A C26A H26B 109.5 . . ? H26A C26A H26B 109.5 . . ? C25A C26A H26C 109.5 . . ? H26A C26A H26C 109.5 . . ? H26B C26A H26C 109.5 . . ? C18A C27A H27A 109.5 . . ? C18A C27A H27B 109.5 . . ? H27A C27A H27B 109.5 . . ? C18A C27A H27C 109.5 . . ? H27A C27A H27C 109.5 . . ? H27B C27A H27C 109.5 . . ? C13A C28A H28A 109.5 . . ? C13A C28A H28B 109.5 . . ? H28A C28A H28B 109.5 . . ? C13A C28A H28C 109.5 . . ? H28A C28A H28C 109.5 . . ? H28B C28A H28C 109.5 . . ? C4A C29A H29A 109.5 . . ? C4A C29A H29B 109.5 . . ? H29A C29A H29B 109.5 . . ? C4A C29A H29C 109.5 . . ? H29A C29A H29C 109.5 . . ? H29B C29A H29C 109.5 . . ? C1B O1B H1BO 109.5 . . ? O1B C1B C6B 113.4(4) . . ? O1B C1B C2B 110.9(4) . . ? C6B C1B C2B 110.0(4) . . ? O1B C1B H1B 107.4 . . ? C6B C1B H1B 107.4 . . ? C2B C1B H1B 107.4 . . ? C3B C2B C1B 110.1(4) . . ? C3B C2B H2BA 109.6 . . ? C1B C2B H2BA 109.6 . . ? C3B C2B H2BB 109.6 . . ? C1B C2B H2BB 109.6 . . ? H2BA C2B H2BB 108.1 . . ? C2B C3B C4B 114.6(4) . . ? C2B C3B H3BA 108.6 . . ? C4B C3B H3BA 108.6 . . ? C2B C3B H3BB 108.6 . . ? C4B C3B H3BB 108.6 . . ? H3BA C3B H3BB 107.6 . . ? C5B C4B C3B 107.9(4) . . ? C5B C4B C29B 110.1(4) . . ? C3B C4B C29B 108.7(4) . . ? C5B C4B C10B 110.9(4) . . ? C3B C4B C10B 107.8(3) . . ? C29B C4B C10B 111.3(4) . . ? C7B C5B C6B 120.5(5) . . ? C7B C5B C4B 122.3(5) . . ? C6B C5B C4B 115.9(4) . . ? C1B C6B C5B 111.1(4) . . ? C1B C6B H6BA 109.4 . . ? C5B C6B H6BA 109.4 . . ? C1B C6B H6BB 109.4 . . ? C5B C6B H6BB 109.4 . . ? H6BA C6B H6BB 108.0 . . ? C5B C7B C8B 123.5(5) . . ? C5B C7B H7B 118.2 . . ? C8B C7B H7B 118.2 . . ? C7B C8B C9B 113.8(4) . . ? C7B C8B H8BA 108.8 . . ? C9B C8B H8BA 108.8 . . ? C7B C8B H8BB 108.8 . . ? C9B C8B H8BB 108.8 . . ? H8BA C8B H8BB 107.7 . . ? C8B C9B C14B 111.6(4) . . ? C8B C9B C10B 110.1(3) . . ? C14B C9B C10B 108.0(3) . . ? C8B C9B H9B 109.0 . . ? C14B C9B H9B 109.0 . . ? C10B C9B H9B 109.0 . . ? C11B C10B C4B 113.5(4) . . ? C11B C10B C9B 110.2(4) . . ? C4B C10B C9B 114.0(3) . . ? C11B C10B H10B 106.2 . . ? C4B C10B H10B 106.2 . . ? C9B C10B H10B 106.2 . . ? C10B C11B C12B 113.3(4) . . ? C10B C11B H11C 108.9 . . ? C12B C11B H11C 108.9 . . ? C10B C11B H11D 108.9 . . ? C12B C11B H11D 108.9 . . ? H11C C11B H11D 107.7 . . ? C13B C12B C11B 112.0(4) . . ? C13B C12B H12C 109.2 . . ? C11B C12B H12C 109.2 . . ? C13B C12B H12D 109.2 . . ? C11B C12B H12D 109.2 . . ? H12C C12B H12D 107.9 . . ? C12B C13B C28B 111.3(4) . . ? C12B C13B C14B 106.6(4) . . ? C28B C13B C14B 112.0(4) . . ? C12B C13B C17B 117.0(4) . . ? C28B C13B C17B 109.5(4) . . ? C14B C13B C17B 100.0(3) . . ? C15B C14B C9B 118.6(3) . . ? C15B C14B C13B 104.3(3) . . ? C9B C14B C13B 115.1(4) . . ? C15B C14B H14B 105.9 . . ? C9B C14B H14B 105.9 . . ? C13B C14B H14B 105.9 . . ? C14B C15B C16B 103.4(3) . . ? C14B C15B H15C 111.1 . . ? C16B C15B H15C 111.1 . . ? C14B C15B H15D 111.1 . . ? C16B C15B H15D 111.1 . . ? H15C C15B H15D 109.0 . . ? C17B C16B C15B 107.2(4) . . ? C17B C16B H16C 110.3 . . ? C15B C16B H16C 110.3 . . ? C17B C16B H16D 110.3 . . ? C15B C16B H16D 110.3 . . ? H16C C16B H16D 108.5 . . ? C18B C17B C16B 112.7(4) . . ? C18B C17B C13B 119.5(4) . . ? C16B C17B C13B 103.0(3) . . ? C18B C17B H17B 107.0 . . ? C16B C17B H17B 107.0 . . ? C13B C17B H17B 107.0 . . ? C17B C18B C27B 112.9(5) . . ? C17B C18B C19B 110.5(6) . . ? C27B C18B C19B 110.3(7) . . ? C17B C18B H18B 107.6 . . ? C27B C18B H18B 107.6 . . ? C19B C18B H18B 107.6 . . ? C20B C19B C18B 115.5(9) . . ? C20B C19B H19C 108.4 . . ? C18B C19B H19C 108.4 . . ? C20B C19B H19D 108.4 . . ? C18B C19B H19D 108.4 . . ? H19C C19B H19D 107.5 . . ? C21B C20B C19B 116.0(9) . . ? C21B C20B H20C 108.3 . . ? C19B C20B H20C 108.3 . . ? C21B C20B H20D 108.3 . . ? C19B C20B H20D 108.3 . . ? H20C C20B H20D 107.4 . . ? C22B C21B C20B 107.1(8) . . ? C22B C21B C25B 113.4(7) . . ? C20B C21B C25B 109.0(9) . . ? C22B C21B H21B 109.1 . . ? C20B C21B H21B 109.1 . . ? C25B C21B H21B 109.1 . . ? C21B C22B C23B 110.3(8) . . ? C21B C22B C24B 110.5(8) . . ? C23B C22B C24B 102.0(8) . . ? C21B C22B H22B 111.2 . . ? C23B C22B H22B 111.2 . . ? C24B C22B H22B 111.2 . . ? C22B C23B H23D 109.5 . . ? C22B C23B H23E 109.5 . . ? H23D C23B H23E 109.5 . . ? C22B C23B H23F 109.5 . . ? H23D C23B H23F 109.5 . . ? H23E C23B H23F 109.5 . . ? C22B C24B H24D 109.5 . . ? C22B C24B H24E 109.5 . . ? H24D C24B H24E 109.5 . . ? C22B C24B H24F 109.5 . . ? H24D C24B H24F 109.5 . . ? H24E C24B H24F 109.5 . . ? C21B C25B C26B 105.9(9) . . ? C21B C25B H25C 110.5 . . ? C26B C25B H25C 110.6 . . ? C21B C25B H25D 110.5 . . ? C26B C25B H25D 110.5 . . ? H25C C25B H25D 108.7 . . ? C25B C26B H26D 109.5 . . ? C25B C26B H26E 109.5 . . ? H26D C26B H26E 109.5 . . ? C25B C26B H26F 109.5 . . ? H26D C26B H26F 109.5 . . ? H26E C26B H26F 109.5 . . ? C18B C27B H27D 109.5 . . ? C18B C27B H27E 109.5 . . ? H27D C27B H27E 109.5 . . ? C18B C27B H27F 109.5 . . ? H27D C27B H27F 109.5 . . ? H27E C27B H27F 109.5 . . ? C13B C28B H28D 109.5 . . ? C13B C28B H28E 109.5 . . ? H28D C28B H28E 109.5 . . ? C13B C28B H28F 109.5 . . ? H28D C28B H28F 109.5 . . ? H28E C28B H28F 109.5 . . ? C4B C29B H29D 109.5 . . ? C4B C29B H29E 109.5 . . ? H29D C29B H29E 109.5 . . ? C4B C29B H29F 109.5 . . ? H29D C29B H29F 109.5 . . ? H29E C29B H29F 109.5 . . ? C1C O1C H1CO 109.5 . . ? O1C C1C C6C 111.6(4) . . ? O1C C1C C2C 107.9(4) . . ? C6C C1C C2C 109.3(4) . . ? O1C C1C H1C 109.4 . . ? C6C C1C H1C 109.4 . . ? C2C C1C H1C 109.4 . . ? C3C C2C C1C 110.1(4) . . ? C3C C2C H2CA 109.6 . . ? C1C C2C H2CA 109.6 . . ? C3C C2C H2CB 109.6 . . ? C1C C2C H2CB 109.6 . . ? H2CA C2C H2CB 108.2 . . ? C2C C3C C4C 116.5(4) . . ? C2C C3C H3CA 108.2 . . ? C4C C3C H3CA 108.2 . . ? C2C C3C H3CB 108.2 . . ? C4C C3C H3CB 108.2 . . ? H3CA C3C H3CB 107.3 . . ? C5C C4C C29C 108.5(4) . . ? C5C C4C C3C 107.4(4) . . ? C29C C4C C3C 109.9(4) . . ? C5C C4C C10C 109.8(4) . . ? C29C C4C C10C 112.2(4) . . ? C3C C4C C10C 108.9(3) . . ? C7C C5C C4C 124.2(4) . . ? C7C C5C C6C 118.6(4) . . ? C4C C5C C6C 117.2(4) . . ? C1C C6C C5C 110.9(4) . . ? C1C C6C H6CA 109.4 . . ? C5C C6C H6CA 109.4 . . ? C1C C6C H6CB 109.4 . . ? C5C C6C H6CB 109.4 . . ? H6CA C6C H6CB 108.0 . . ? C5C C7C C8C 123.9(4) . . ? C5C C7C H7C 118.0 . . ? C8C C7C H7C 118.0 . . ? C7C C8C C9C 113.6(4) . . ? C7C C8C H8CA 108.9 . . ? C9C C8C H8CA 108.9 . . ? C7C C8C H8CB 108.9 . . ? C9C C8C H8CB 108.9 . . ? H8CA C8C H8CB 107.7 . . ? C14C C9C C10C 108.8(4) . . ? C14C C9C C8C 110.1(4) . . ? C10C C9C C8C 111.0(4) . . ? C14C C9C H9C 109.0 . . ? C10C C9C H9C 109.0 . . ? C8C C9C H9C 109.0 . . ? C9C C10C C11C 110.9(4) . . ? C9C C10C C4C 113.1(4) . . ? C11C C10C C4C 113.0(4) . . ? C9C C10C H10C 106.4 . . ? C11C C10C H10C 106.4 . . ? C4C C10C H10C 106.4 . . ? C12C C11C C10C 113.6(4) . . ? C12C C11C H11E 108.8 . . ? C10C C11C H11E 108.8 . . ? C12C C11C H11F 108.8 . . ? C10C C11C H11F 108.8 . . ? H11E C11C H11F 107.7 . . ? C11C C12C C13C 112.0(4) . . ? C11C C12C H12E 109.2 . . ? C13C C12C H12E 109.2 . . ? C11C C12C H12F 109.2 . . ? C13C C12C H12F 109.2 . . ? H12E C12C H12F 107.9 . . ? C28C C13C C14C 112.7(4) . . ? C28C C13C C12C 109.8(4) . . ? C14C C13C C12C 106.2(4) . . ? C28C C13C C17C 110.9(5) . . ? C14C C13C C17C 100.5(4) . . ? C12C C13C C17C 116.4(4) . . ? C15C C14C C9C 118.9(4) . . ? C15C C14C C13C 104.1(4) . . ? C9C C14C C13C 116.0(4) . . ? C15C C14C H14C 105.6 . . ? C9C C14C H14C 105.6 . . ? C13C C14C H14C 105.6 . . ? C14C C15C C16C 103.5(4) . . ? C14C C15C H15E 111.1 . . ? C16C C15C H15E 111.1 . . ? C14C C15C H15F 111.1 . . ? C16C C15C H15F 111.1 . . ? H15E C15C H15F 109.0 . . ? C15C C16C C17C 107.6(5) . . ? C15C C16C H16E 110.2 . . ? C17C C16C H16E 110.2 . . ? C15C C16C H16F 110.2 . . ? C17C C16C H16F 110.2 . . ? H16E C16C H16F 108.5 . . ? C18C C17C C13C 121.1(6) . . ? C18C C17C C16C 112.1(5) . . ? C13C C17C C16C 102.4(4) . . ? C18C C17C H17C 106.8 . . ? C13C C17C H17C 106.8 . . ? C16C C17C H17C 106.8 . . ? C17C C18C C27C 113.0(7) . . ? C17C C18C C19C 110.3(10) . . ? C27C C18C C19C 108.7(13) . . ? C17C C18C H18C 108.3 . . ? C27C C18C H18C 108.3 . . ? C19C C18C H18C 108.3 . . ? C20C C19C C18C 121.8(16) . . ? C20C C19C H19E 106.9 . . ? C18C C19C H19E 106.9 . . ? C20C C19C H19F 106.9 . . ? C18C C19C H19F 106.9 . . ? H19E C19C H19F 106.7 . . ? C21C C20C C19C 112.4(12) . . ? C21C C20C H20E 109.1 . . ? C19C C20C H20E 109.1 . . ? C21C C20C H20F 109.1 . . ? C19C C20C H20F 109.1 . . ? H20E C20C H20F 107.9 . . ? C20C C21C C25C 112.4(16) . . ? C20C C21C C22C 113.2(11) . . ? C25C C21C C22C 111.1(9) . . ? C20C C21C H21C 106.5 . . ? C25C C21C H21C 106.5 . . ? C22C C21C H21C 106.5 . . ? C24C C22C C21C 112.6(11) . . ? C24C C22C C23C 104.6(11) . . ? C21C C22C C23C 105.4(10) . . ? C24C C22C H22C 111.3 . . ? C21C C22C H22C 111.3 . . ? C23C C22C H22C 111.3 . . ? C22C C23C H23G 109.5 . . ? C22C C23C H23H 109.5 . . ? H23G C23C H23H 109.5 . . ? C22C C23C H23I 109.5 . . ? H23G C23C H23I 109.5 . . ? H23H C23C H23I 109.5 . . ? C22C C24C H24G 109.5 . . ? C22C C24C H24H 109.5 . . ? H24G C24C H24H 109.5 . . ? C22C C24C H24I 109.5 . . ? H24G C24C H24I 109.5 . . ? H24H C24C H24I 109.5 . . ? C21C C25C C26C 107.4(11) . . ? C21C C25C H25E 110.2 . . ? C26C C25C H25E 110.2 . . ? C21C C25C H25F 110.2 . . ? C26C C25C H25F 110.2 . . ? H25E C25C H25F 108.5 . . ? C25C C26C H26G 109.5 . . ? C25C C26C H26H 109.5 . . ? H26G C26C H26H 109.5 . . ? C25C C26C H26I 109.5 . . ? H26G C26C H26I 109.5 . . ? H26H C26C H26I 109.5 . . ? C18C C27C H27G 109.5 . . ? C18C C27C H27H 109.5 . . ? H27G C27C H27H 109.5 . . ? C18C C27C H27I 109.5 . . ? H27G C27C H27I 109.5 . . ? H27H C27C H27I 109.5 . . ? C13C C28C H28G 109.5 . . ? C13C C28C H28H 109.5 . . ? H28G C28C H28H 109.5 . . ? C13C C28C H28I 109.5 . . ? H28G C28C H28I 109.5 . . ? H28H C28C H28I 109.5 . . ? C4C C29C H29G 109.5 . . ? C4C C29C H29H 109.5 . . ? H29G C29C H29H 109.5 . . ? C4C C29C H29I 109.5 . . ? H29G C29C H29I 109.5 . . ? H29H C29C H29I 109.5 . . ? C1D O1D H1DO 109.5 . . ? O1D C1D C2D 107.0(4) . . ? O1D C1D C6D 110.7(4) . . ? C2D C1D C6D 110.7(4) . . ? O1D C1D H1D 109.5 . . ? C2D C1D H1D 109.5 . . ? C6D C1D H1D 109.5 . . ? C1D C2D C3D 110.4(4) . . ? C1D C2D H2DA 109.6 . . ? C3D C2D H2DA 109.6 . . ? C1D C2D H2DB 109.6 . . ? C3D C2D H2DB 109.6 . . ? H2DA C2D H2DB 108.1 . . ? C2D C3D C4D 113.5(4) . . ? C2D C3D H3DA 108.9 . . ? C4D C3D H3DA 108.9 . . ? C2D C3D H3DB 108.9 . . ? C4D C3D H3DB 108.9 . . ? H3DA C3D H3DB 107.7 . . ? C5D C4D C29D 109.1(4) . . ? C5D C4D C10D 110.0(4) . . ? C29D C4D C10D 112.1(4) . . ? C5D C4D C3D 108.5(4) . . ? C29D C4D C3D 108.6(4) . . ? C10D C4D C3D 108.5(4) . . ? C7D C5D C6D 120.9(5) . . ? C7D C5D C4D 122.9(5) . . ? C6D C5D C4D 116.2(4) . . ? C5D C6D C1D 112.7(4) . . ? C5D C6D H6DA 109.1 . . ? C1D C6D H6DA 109.1 . . ? C5D C6D H6DB 109.1 . . ? C1D C6D H6DB 109.1 . . ? H6DA C6D H6DB 107.8 . . ? C5D C7D C8D 125.4(5) . . ? C5D C7D H7D 117.3 . . ? C8D C7D H7D 117.3 . . ? C7D C8D C9D 112.9(4) . . ? C7D C8D H8DA 109.0 . . ? C9D C8D H8DA 109.0 . . ? C7D C8D H8DB 109.0 . . ? C9D C8D H8DB 109.0 . . ? H8DA C8D H8DB 107.8 . . ? C14D C9D C8D 110.9(4) . . ? C14D C9D C10D 109.7(4) . . ? C8D C9D C10D 109.8(4) . . ? C14D C9D H9D 108.8 . . ? C8D C9D H9D 108.8 . . ? C10D C9D H9D 108.8 . . ? C11D C10D C9D 110.8(4) . . ? C11D C10D C4D 113.1(4) . . ? C9D C10D C4D 112.4(4) . . ? C11D C10D H10D 106.7 . . ? C9D C10D H10D 106.7 . . ? C4D C10D H10D 106.7 . . ? C12D C11D C10D 113.3(5) . . ? C12D C11D H11G 108.9 . . ? C10D C11D H11G 108.9 . . ? C12D C11D H11H 108.9 . . ? C10D C11D H11H 108.9 . . ? H11G C11D H11H 107.7 . . ? C11D C12D C13D 113.0(5) . . ? C11D C12D H12G 109.0 . . ? C13D C12D H12G 109.0 . . ? C11D C12D H12H 109.0 . . ? C13D C12D H12H 109.0 . . ? H12G C12D H12H 107.8 . . ? C14D C13D C28D 112.4(5) . . ? C14D C13D C12D 106.3(5) . . ? C28D C13D C12D 110.3(6) . . ? C14D C13D C17D 101.3(5) . . ? C28D C13D C17D 109.1(5) . . ? C12D C13D C17D 117.1(5) . . ? C9D C14D C13D 116.1(5) . . ? C9D C14D C15D 118.7(5) . . ? C13D C14D C15D 104.1(5) . . ? C9D C14D H14D 105.6 . . ? C13D C14D H14D 105.6 . . ? C15D C14D H14D 105.6 . . ? C14D C15D C16D 105.6(5) . . ? C14D C15D H15G 110.6 . . ? C16D C15D H15G 110.6 . . ? C14D C15D H15H 110.6 . . ? C16D C15D H15H 110.6 . . ? H15G C15D H15H 108.8 . . ? C15D C16D C17D 105.4(6) . . ? C15D C16D H16G 110.7 . . ? C17D C16D H16G 110.7 . . ? C15D C16D H16H 110.7 . . ? C17D C16D H16H 110.7 . . ? H16G C16D H16H 108.8 . . ? C18D C17D C13D 123.7(7) . . ? C18D C17D C16D 112.3(6) . . ? C13D C17D C16D 101.5(5) . . ? C18D C17D H17D 106.0 . . ? C13D C17D H17D 106.0 . . ? C16D C17D H17D 106.0 . . ? C17D C18D C27D 113.7(7) . . ? C17D C18D C19D 113.0(12) . . ? C27D C18D C19D 107.9(13) . . ? C17D C18D H18D 107.3 . . ? C27D C18D H18D 107.3 . . ? C19D C18D H18D 107.3 . . ? C20D C19D C18D 114.5(15) . . ? C20D C19D H19G 108.6 . . ? C18D C19D H19G 108.6 . . ? C20D C19D H19H 108.6 . . ? C18D C19D H19H 108.6 . . ? H19G C19D H19H 107.6 . . ? C19D C20D C21D 111.0(11) . . ? C19D C20D H20G 109.4 . . ? C21D C20D H20G 109.4 . . ? C19D C20D H20H 109.4 . . ? C21D C20D H20H 109.4 . . ? H20G C20D H20H 108.0 . . ? C22D C21D C25D 116.5(11) . . ? C22D C21D C20D 114.0(11) . . ? C25D C21D C20D 118.7(14) . . ? C22D C21D H21D 101.1 . . ? C25D C21D H21D 101.1 . . ? C20D C21D H21D 101.1 . . ? C23D C22D C21D 114.4(11) . . ? C23D C22D C24D 110.8(11) . . ? C21D C22D C24D 114.4(13) . . ? C23D C22D H22D 105.4 . . ? C21D C22D H22D 105.4 . . ? C24D C22D H22D 105.4 . . ? C22D C23D H23J 109.5 . . ? C22D C23D H23K 109.5 . . ? H23J C23D H23K 109.5 . . ? C22D C23D H23L 109.5 . . ? H23J C23D H23L 109.5 . . ? H23K C23D H23L 109.5 . . ? C22D C24D H24J 109.5 . . ? C22D C24D H24K 109.5 . . ? H24J C24D H24K 109.5 . . ? C22D C24D H24L 109.5 . . ? H24J C24D H24L 109.5 . . ? H24K C24D H24L 109.5 . . ? C21D C25D C26D 104.1(11) . . ? C21D C25D H25G 110.9 . . ? C26D C25D H25G 110.9 . . ? C21D C25D H25H 110.9 . . ? C26D C25D H25H 110.9 . . ? H25G C25D H25H 109.0 . . ? C25D C26D H26J 109.5 . . ? C25D C26D H26K 109.5 . . ? H26J C26D H26K 109.5 . . ? C25D C26D H26L 109.5 . . ? H26J C26D H26L 109.5 . . ? H26K C26D H26L 109.5 . . ? C18D C27D H27J 109.5 . . ? C18D C27D H27K 109.5 . . ? H27J C27D H27K 109.5 . . ? C18D C27D H27L 109.5 . . ? H27J C27D H27L 109.5 . . ? H27K C27D H27L 109.5 . . ? C13D C28D H28J 109.5 . . ? C13D C28D H28K 109.5 . . ? H28J C28D H28K 109.5 . . ? C13D C28D H28L 109.5 . . ? H28J C28D H28L 109.5 . . ? H28K C28D H28L 109.5 . . ? C4D C29D H29J 109.5 . . ? C4D C29D H29K 109.5 . . ? H29J C29D H29K 109.5 . . ? C4D C29D H29L 109.5 . . ? H29J C29D H29L 109.5 . . ? H29K C29D H29L 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 C1 1.238(5) . ? O2 C1 1.306(6) . ? O2 H2 0.8400 . ? O3 C4 1.381(5) . ? O3 H3A 0.8400 . ? O4 C5 1.356(5) . ? O4 H4O 0.8400 . ? O5 C6 1.373(5) . ? O5 H5O 0.8400 . ? C1 C2 1.464(6) . ? C2 C3 1.390(6) . ? C2 C7 1.401(6) . ? C3 C4 1.382(6) . ? C3 H3 0.9500 . ? C4 C5 1.395(6) . ? C5 C6 1.397(6) . ? C6 C7 1.388(6) . ? C7 H7 0.9500 . ? O1A C1A 1.430(6) . ? O1A H1AO 0.8400 . ? C1A C6A 1.515(7) . ? C1A C2A 1.517(7) . ? C1A H1A 1.0000 . ? C2A C3A 1.549(7) . ? C2A H2AA 0.9900 . ? C2A H2AB 0.9900 . ? C3A C4A 1.558(7) . ? C3A H3AA 0.9900 . ? C3A H3AB 0.9900 . ? C4A C29A 1.536(7) . ? C4A C10A 1.536(7) . ? C4A C5A 1.538(7) . ? C5A C7A 1.313(8) . ? C5A C6A 1.495(7) . ? C6A H6AA 0.9900 . ? C6A H6AB 0.9900 . ? C7A C8A 1.492(8) . ? C7A H7A 0.9500 . ? C8A C9A 1.528(8) . ? C8A H8AA 0.9900 . ? C8A H8AB 0.9900 . ? C9A C14A 1.522(8) . ? C9A C10A 1.542(7) . ? C9A H9A 1.0000 . ? C10A C11A 1.541(8) . ? C10A H10A 1.0000 . ? C11A C12A 1.542(9) . ? C11A H11A 0.9900 . ? C11A H11B 0.9900 . ? C12A C13A 1.514(10) . ? C12A H12A 0.9900 . ? C12A H12B 0.9900 . ? C13A C28A 1.523(11) . ? C13A C14A 1.536(8) . ? C13A C17A 1.550(10) . ? C14A C15A 1.539(9) . ? C14A H14A 1.0000 . ? C15A C16A 1.511(11) . ? C15A H15A 0.9900 . ? C15A H15B 0.9900 . ? C16A C17A 1.539(11) . ? C16A H16A 0.9900 . ? C16A H16B 0.9900 . ? C17A C18A 1.577(14) . ? C17A H17A 1.0000 . ? C18A C27A 1.494(18) . ? C18A C19A 1.56(3) . ? C18A H18A 1.0000 . ? C19A C20A 1.526(13) . ? C19A H19A 0.9900 . ? C19A H19B 0.9900 . ? C20A C21A 1.519(13) . ? C20A H20A 0.9900 . ? C20A H20B 0.9900 . ? C21A C25A 1.492(12) . ? C21A C22A 1.516(13) . ? C21A H21A 1.0000 . ? C22A C23A 1.491(13) . ? C22A C24A 1.503(13) . ? C22A H22A 1.0000 . ? C23A H23A 0.9800 . ? C23A H23B 0.9800 . ? C23A H23C 0.9800 . ? C24A H24A 0.9800 . ? C24A H24B 0.9800 . ? C24A H24C 0.9800 . ? C25A C26A 1.503(14) . ? C25A H25A 0.9900 . ? C25A H25B 0.9900 . ? C26A H26A 0.9800 . ? C26A H26B 0.9800 . ? C26A H26C 0.9800 . ? C27A H27A 0.9800 . ? C27A H27B 0.9800 . ? C27A H27C 0.9800 . ? C28A H28A 0.9800 . ? C28A H28B 0.9800 . ? C28A H28C 0.9800 . ? C29A H29A 0.9800 . ? C29A H29B 0.9800 . ? C29A H29C 0.9800 . ? O1B C1B 1.447(5) . ? O1B H1BO 0.8400 . ? C1B C6B 1.501(6) . ? C1B C2B 1.533(7) . ? C1B H1B 1.0000 . ? C2B C3B 1.524(7) . ? C2B H2BA 0.9900 . ? C2B H2BB 0.9900 . ? C3B C4B 1.536(6) . ? C3B H3BA 0.9900 . ? C3B H3BB 0.9900 . ? C4B C5B 1.523(7) . ? C4B C29B 1.539(7) . ? C4B C10B 1.557(6) . ? C5B C7B 1.346(8) . ? C5B C6B 1.509(7) . ? C6B H6BA 0.9900 . ? C6B H6BB 0.9900 . ? C7B C8B 1.504(7) . ? C7B H7B 0.9500 . ? C8B C9B 1.525(6) . ? C8B H8BA 0.9900 . ? C8B H8BB 0.9900 . ? C9B C14B 1.533(6) . ? C9B C10B 1.558(6) . ? C9B H9B 1.0000 . ? C10B C11B 1.527(6) . ? C10B H10B 1.0000 . ? C11B C12B 1.543(6) . ? C11B H11C 0.9900 . ? C11B H11D 0.9900 . ? C12B C13B 1.533(6) . ? C12B H12C 0.9900 . ? C12B H12D 0.9900 . ? C13B C28B 1.534(6) . ? C13B C14B 1.543(6) . ? C13B C17B 1.559(6) . ? C14B C15B 1.529(6) . ? C14B H14B 1.0000 . ? C15B C16B 1.555(6) . ? C15B H15C 0.9900 . ? C15B H15D 0.9900 . ? C16B C17B 1.551(6) . ? C16B H16C 0.9900 . ? C16B H16D 0.9900 . ? C17B C18B 1.532(6) . ? C17B H17B 1.0000 . ? C18B C27B 1.542(8) . ? C18B C19B 1.581(13) . ? C18B H18B 1.0000 . ? C19B C20B 1.501(11) . ? C19B H19C 0.9900 . ? C19B H19D 0.9900 . ? C20B C21B 1.490(10) . ? C20B H20C 0.9900 . ? C20B H20D 0.9900 . ? C21B C22B 1.463(9) . ? C21B C25B 1.504(10) . ? C21B H21B 1.0000 . ? C22B C23B 1.534(10) . ? C22B C24B 1.538(11) . ? C22B H22B 1.0000 . ? C23B H23D 0.9800 . ? C23B H23E 0.9800 . ? C23B H23F 0.9800 . ? C24B H24D 0.9800 . ? C24B H24E 0.9800 . ? C24B H24F 0.9800 . ? C25B C26B 1.524(11) . ? C25B H25C 0.9900 . ? C25B H25D 0.9900 . ? C26B H26D 0.9800 . ? C26B H26E 0.9800 . ? C26B H26F 0.9800 . ? C27B H27D 0.9800 . ? C27B H27E 0.9800 . ? C27B H27F 0.9800 . ? C28B H28D 0.9800 . ? C28B H28E 0.9800 . ? C28B H28F 0.9800 . ? C29B H29D 0.9800 . ? C29B H29E 0.9800 . ? C29B H29F 0.9800 . ? O1C C1C 1.437(6) . ? O1C H1CO 0.8400 . ? C1C C6C 1.523(6) . ? C1C C2C 1.527(7) . ? C1C H1C 1.0000 . ? C2C C3C 1.520(6) . ? C2C H2CA 0.9900 . ? C2C H2CB 0.9900 . ? C3C C4C 1.547(6) . ? C3C H3CA 0.9900 . ? C3C H3CB 0.9900 . ? C4C C5C 1.525(6) . ? C4C C29C 1.541(6) . ? C4C C10C 1.555(6) . ? C5C C7C 1.335(6) . ? C5C C6C 1.531(6) . ? C6C H6CA 0.9900 . ? C6C H6CB 0.9900 . ? C7C C8C 1.499(7) . ? C7C H7C 0.9500 . ? C8C C9C 1.538(6) . ? C8C H8CA 0.9900 . ? C8C H8CB 0.9900 . ? C9C C14C 1.521(6) . ? C9C C10C 1.530(6) . ? C9C H9C 1.0000 . ? C10C C11C 1.540(6) . ? C10C H10C 1.0000 . ? C11C C12C 1.529(7) . ? C11C H11E 0.9900 . ? C11C H11F 0.9900 . ? C12C C13C 1.546(7) . ? C12C H12E 0.9900 . ? C12C H12F 0.9900 . ? C13C C28C 1.532(7) . ? C13C C14C 1.545(7) . ? C13C C17C 1.551(8) . ? C14C C15C 1.510(7) . ? C14C H14C 1.0000 . ? C15C C16C 1.541(8) . ? C15C H15E 0.9900 . ? C15C H15F 0.9900 . ? C16C C17C 1.564(8) . ? C16C H16E 0.9900 . ? C16C H16F 0.9900 . ? C17C C18C 1.509(9) . ? C17C H17C 1.0000 . ? C18C C27C 1.544(12) . ? C18C C19C 1.59(2) . ? C18C H18C 1.0000 . ? C19C C20C 1.530(12) . ? C19C H19E 0.9900 . ? C19C H19F 0.9900 . ? C20C C21C 1.498(12) . ? C20C H20E 0.9900 . ? C20C H20F 0.9900 . ? C21C C25C 1.499(12) . ? C21C C22C 1.517(11) . ? C21C H21C 1.0000 . ? C22C C24C 1.487(12) . ? C22C C23C 1.522(12) . ? C22C H22C 1.0000 . ? C23C H23G 0.9800 . ? C23C H23H 0.9800 . ? C23C H23I 0.9800 . ? C24C H24G 0.9800 . ? C24C H24H 0.9800 . ? C24C H24I 0.9800 . ? C25C C26C 1.507(13) . ? C25C H25E 0.9900 . ? C25C H25F 0.9900 . ? C26C H26G 0.9800 . ? C26C H26H 0.9800 . ? C26C H26I 0.9800 . ? C27C H27G 0.9800 . ? C27C H27H 0.9800 . ? C27C H27I 0.9800 . ? C28C H28G 0.9800 . ? C28C H28H 0.9800 . ? C28C H28I 0.9800 . ? C29C H29G 0.9800 . ? C29C H29H 0.9800 . ? C29C H29I 0.9800 . ? O1D C1D 1.430(6) . ? O1D H1DO 0.8400 . ? C1D C2D 1.506(7) . ? C1D C6D 1.535(7) . ? C1D H1D 1.0000 . ? C2D C3D 1.541(7) . ? C2D H2DA 0.9900 . ? C2D H2DB 0.9900 . ? C3D C4D 1.557(6) . ? C3D H3DA 0.9900 . ? C3D H3DB 0.9900 . ? C4D C5D 1.527(6) . ? C4D C29D 1.528(7) . ? C4D C10D 1.556(6) . ? C5D C7D 1.319(7) . ? C5D C6D 1.517(7) . ? C6D H6DA 0.9900 . ? C6D H6DB 0.9900 . ? C7D C8D 1.503(7) . ? C7D H7D 0.9500 . ? C8D C9D 1.528(7) . ? C8D H8DA 0.9900 . ? C8D H8DB 0.9900 . ? C9D C14D 1.513(7) . ? C9D C10D 1.544(7) . ? C9D H9D 1.0000 . ? C10D C11D 1.539(8) . ? C10D H10D 1.0000 . ? C11D C12D 1.502(9) . ? C11D H11G 0.9900 . ? C11D H11H 0.9900 . ? C12D C13D 1.533(8) . ? C12D H12G 0.9900 . ? C12D H12H 0.9900 . ? C13D C14D 1.522(8) . ? C13D C28D 1.529(10) . ? C13D C17D 1.558(9) . ? C14D C15D 1.528(8) . ? C14D H14D 1.0000 . ? C15D C16D 1.537(10) . ? C15D H15G 0.9900 . ? C15D H15H 0.9900 . ? C16D C17D 1.616(10) . ? C16D H16G 0.9900 . ? C16D H16H 0.9900 . ? C17D C18D 1.493(11) . ? C17D H17D 1.0000 . ? C18D C27D 1.505(13) . ? C18D C19D 1.534(19) . ? C18D H18D 1.0000 . ? C19D C20D 1.509(13) . ? C19D H19G 0.9900 . ? C19D H19H 0.9900 . ? C20D C21D 1.533(12) . ? C20D H20G 0.9900 . ? C20D H20H 0.9900 . ? C21D C22D 1.457(12) . ? C21D C25D 1.498(12) . ? C21D H21D 1.0000 . ? C22D C23D 1.457(11) . ? C22D C24D 1.487(12) . ? C22D H22D 1.0000 . ? C23D H23J 0.9800 . ? C23D H23K 0.9800 . ? C23D H23L 0.9800 . ? C24D H24J 0.9800 . ? C24D H24K 0.9800 . ? C24D H24L 0.9800 . ? C25D C26D 1.520(13) . ? C25D H25G 0.9900 . ? C25D H25H 0.9900 . ? C26D H26J 0.9800 . ? C26D H26K 0.9800 . ? C26D H26L 0.9800 . ? C27D H27J 0.9800 . ? C27D H27K 0.9800 . ? C27D H27L 0.9800 . ? C28D H28J 0.9800 . ? C28D H28K 0.9800 . ? C28D H28L 0.9800 . ? C29D H29J 0.9800 . ? C29D H29K 0.9800 . ? C29D H29L 0.9800 . ?