#------------------------------------------------------------------------------ #$Date: 2019-11-30 03:28:04 +0200 (Sat, 30 Nov 2019) $ #$Revision: 244817 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/56/7125635.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_7125635 loop_ _publ_author_name 'Ji, Jiecheng' 'Li, Yizhou' 'Xiao, Chao' 'Cheng, Guo' 'Luo, Kui' 'Gong, Qi Yong' 'Zhou, Dayang' 'Chruma, Jason Joseph' 'wu, wanhua' 'Yang, Cheng' _publ_section_title ; Supramolecular Enantiomeric and Structural Differentiation of Amino Acid Derivatives with Achiral Pillar[5]arene Homologs ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C9CC08541F _journal_year 2019 _chemical_formula_moiety 'C101 H158 N2 O10' _chemical_formula_sum 'C101 H158 N2 O10' _chemical_formula_weight 1560.37 _chemical_name_systematic H6-1 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_update_record ; 2018-11-21 deposited with the CCDC. 2019-11-28 downloaded from the CCDC. ; _cell_angle_alpha 112.176(8) _cell_angle_beta 96.805(7) _cell_angle_gamma 98.937(7) _cell_formula_units_Z 2 _cell_length_a 12.4095(4) _cell_length_b 20.4957(6) _cell_length_c 21.0073(15) _cell_measurement_reflns_used 14050 _cell_measurement_temperature 123 _cell_measurement_theta_max 67.78 _cell_measurement_theta_min 3.67 _cell_volume 4795.2(5) _computing_cell_refinement 'RAPID AUTO' _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_data_reduction 'RAPID AUTO' _computing_molecular_graphics 'CrystalStructure 4.2.1' _computing_publication_material 'CrystalStructure 4.2.1 (Rigaku, 2016)' _computing_structure_refinement 'SHELXL Version 2014/6 (Sheldrick, 2008)' _computing_structure_solution 'SHELXT Version 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 123 _diffrn_detector_area_resol_mean 10.000 _diffrn_measured_fraction_theta_full 0.987 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID 191R' _diffrn_measurement_method \w _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_reflns_av_R_equivalents 0.1299 _diffrn_reflns_Laue_measured_fraction_full 0.987 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 93405 _diffrn_reflns_point_group_measured_fraction_full 0.987 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 67.687 _diffrn_reflns_theta_max 68.253 _diffrn_reflns_theta_min 3.675 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.525 _exptl_absorpt_correction_T_max 0.819 _exptl_absorpt_correction_T_min 0.461 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.081 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1716.00 _exptl_crystal_size_max 0.504 _exptl_crystal_size_mid 0.486 _exptl_crystal_size_min 0.380 _refine_diff_density_max 0.42 _refine_diff_density_min -0.39 _refine_ls_extinction_coef 0.00017(7) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 0.843 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 1019 _refine_ls_number_reflns 17328 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1549 _refine_ls_R_factor_gt 0.0895 _refine_ls_shift/su_max 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1109P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2141 _refine_ls_wR_factor_ref 0.2434 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6161 _reflns_number_total 17328 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file c9cc08541f2.cif _cod_data_source_block 170417H6 _cod_database_code 7125635 _shelxl_version_number 2014/6 _shelx_res_file ; TITL 170417H6 CELL 1.54187 12.40948 20.49571 21.00734 112.17560 96.80490 98.93700 ZERR 2 0.00040 0.00064 0.00147 0.00790 0.00680 0.00700 LATT 1 SFAC H O C N UNIT 316 20 202 4 L.S. 5 FMAP 2 PLAN 131 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP -150.0 ACTA SIZE 0.504 0.486 0.380 DFIX 1.5400 0.0010 C88 C115 WGHT 0.110900 EXTI 0.000168 FVAR 0.32588 O1 2 0.558830 0.485163 0.599303 11.00000 0.08582 0.06587 = 0.05550 0.02346 0.01156 0.01745 O2 2 0.451431 0.677739 1.003153 11.00000 0.08411 0.08093 = 0.06296 0.02847 0.02191 0.02184 O3 2 0.685276 0.503726 0.844168 11.00000 0.09163 0.08101 = 0.05937 0.03254 0.02195 0.02710 O4 2 0.577473 0.737058 0.799113 11.00000 0.09663 0.07175 = 0.05839 0.02575 0.02116 0.01750 O5 2 0.268427 0.661580 0.587110 11.00000 0.09592 0.06740 = 0.06308 0.02518 0.00672 0.01899 O6 2 0.055057 0.550946 0.918851 11.00000 0.08204 0.08005 = 0.06484 0.02604 0.01070 0.02056 O7 2 -0.030496 0.555761 0.685110 11.00000 0.08891 0.07481 = 0.07760 0.03490 0.01582 0.01752 O8 2 0.336322 0.379247 0.882395 11.00000 0.07979 0.08031 = 0.06226 0.03193 0.02053 0.01872 O9 2 0.026059 0.307104 0.677620 11.00000 0.10371 0.06803 = 0.07026 0.02854 0.00636 0.01708 O10 2 0.146010 0.369377 0.477468 11.00000 0.11611 0.07082 = 0.07261 0.03492 0.02461 0.02527 N78 4 0.241721 0.752892 0.837451 11.00000 0.12721 0.14523 = 0.12542 0.05269 0.01988 -0.01427 N97 4 0.356607 0.334010 0.671886 11.00000 0.14340 0.15619 = 0.12306 0.07836 0.03388 0.01655 C11 3 0.315121 0.565144 0.971279 11.00000 0.07563 0.09155 = 0.05624 0.03797 0.01908 0.02593 AFIX 43 H11 1 0.261120 0.591037 0.990151 11.00000 -1.20000 AFIX 0 C12 3 0.501213 0.566331 0.949130 11.00000 0.06452 0.08887 = 0.05154 0.03466 0.01700 0.02013 C13 3 0.421041 0.602691 0.974791 11.00000 0.07147 0.07080 = 0.05130 0.02501 0.01609 0.01595 C15 3 0.628185 0.613893 0.885337 11.00000 0.07170 0.07557 = 0.05107 0.02954 0.01321 0.01402 C16 3 0.367488 0.454297 0.912368 11.00000 0.07561 0.06873 = 0.04871 0.02468 0.01519 0.01813 C17 3 0.345047 0.619508 0.591299 11.00000 0.09023 0.06651 = 0.05953 0.02853 0.02039 0.02384 C18 3 0.657439 0.560891 0.830694 11.00000 0.07573 0.07523 = 0.05525 0.03258 0.01408 0.01523 C19 3 0.033840 0.366934 0.738992 11.00000 0.08359 0.06146 = 0.05821 0.02197 0.00806 0.00654 C20 3 0.383754 0.501818 0.548025 11.00000 0.08687 0.06506 = 0.05113 0.02109 0.01203 0.01337 AFIX 43 H20 1 0.362885 0.452103 0.517440 11.00000 -1.20000 AFIX 0 C21 3 0.099208 0.437588 0.863434 11.00000 0.06813 0.06193 = 0.06389 0.02542 0.01479 0.00732 C22 3 0.287966 0.490203 0.940409 11.00000 0.06748 0.08148 = 0.05065 0.03297 0.01246 0.01721 C23 3 0.486692 0.528816 0.594220 11.00000 0.08724 0.06676 = 0.05789 0.02870 0.02230 0.02289 C24 3 0.604059 0.673829 0.875961 11.00000 0.07392 0.07242 = 0.04686 0.02170 0.01157 0.00927 AFIX 43 H24 1 0.587464 0.711828 0.913817 11.00000 -1.20000 AFIX 0 C25 3 0.119361 0.486171 0.540597 11.00000 0.07883 0.07429 = 0.05764 0.03276 -0.00402 0.00922 C26 3 0.474644 0.491290 0.917826 11.00000 0.07874 0.07997 = 0.05147 0.02949 0.01439 0.02233 AFIX 43 H26 1 0.529325 0.465366 0.900241 11.00000 -1.20000 AFIX 0 C27 3 0.170625 0.449217 0.932242 11.00000 0.07667 0.08036 = 0.06151 0.03503 0.01222 0.01382 AFIX 23 H27A 1 0.173344 0.401877 0.933957 11.00000 -1.20000 H27B 1 0.136889 0.476703 0.971606 11.00000 -1.20000 AFIX 0 C28 3 0.449378 0.647032 0.636316 11.00000 0.08835 0.07121 = 0.05021 0.02581 0.01300 0.00912 AFIX 43 H28 1 0.471435 0.697028 0.665844 11.00000 -1.20000 AFIX 0 C29 3 0.603827 0.679083 0.811560 11.00000 0.08318 0.06223 = 0.06302 0.02882 0.01700 0.01319 C30 3 0.197134 0.515238 0.501190 11.00000 0.08425 0.07590 = 0.05975 0.03018 0.00755 0.01204 AFIX 23 H30A 1 0.200487 0.475649 0.456728 11.00000 -1.20000 H30B 1 0.168392 0.552807 0.489871 11.00000 -1.20000 AFIX 0 C31 3 0.632383 0.625609 0.756571 11.00000 0.07628 0.06714 = 0.04944 0.02352 0.00914 0.00719 C32 3 0.099120 0.413882 0.529655 11.00000 0.08016 0.07472 = 0.05875 0.02456 0.00135 0.01665 C33 3 0.286298 0.733254 0.639160 11.00000 0.09096 0.06555 = 0.06449 0.02034 0.01398 0.01519 AFIX 23 H33A 1 0.355084 0.763316 0.636820 11.00000 -1.20000 H33B 1 0.294013 0.732868 0.686458 11.00000 -1.20000 AFIX 0 C34 3 -0.009732 0.437284 0.620845 11.00000 0.07628 0.07360 = 0.06080 0.02977 -0.00128 0.00952 C35 3 0.610096 0.370985 0.572382 11.00000 0.08833 0.07298 = 0.06050 0.02925 0.01475 0.01740 AFIX 23 H35A 1 0.625314 0.381494 0.623011 11.00000 -1.20000 H35B 1 0.679835 0.389320 0.560180 11.00000 -1.20000 AFIX 0 C36 3 0.312114 0.546939 0.546528 11.00000 0.08429 0.06071 = 0.05283 0.02406 0.01061 0.01271 C37 3 0.617516 0.606182 0.953648 11.00000 0.07420 0.09069 = 0.05294 0.03131 0.01280 0.01991 AFIX 23 H37A 1 0.672407 0.579384 0.963711 11.00000 -1.20000 H37B 1 0.633756 0.654629 0.992519 11.00000 -1.20000 AFIX 0 C38 3 -0.014410 0.480593 0.793510 11.00000 0.07322 0.07173 = 0.07600 0.03716 0.01010 0.01036 AFIX 43 H38 1 -0.052049 0.516750 0.790899 11.00000 -1.20000 AFIX 0 C39 3 0.522975 0.409454 0.558132 11.00000 0.08662 0.06572 = 0.05719 0.02576 0.01129 0.01959 AFIX 23 H39A 1 0.508887 0.400274 0.507791 11.00000 -1.20000 H39B 1 0.452663 0.390854 0.569582 11.00000 -1.20000 AFIX 0 C40 3 0.657781 0.566224 0.766287 11.00000 0.07859 0.07393 = 0.05802 0.02759 0.02113 0.01756 AFIX 43 H40 1 0.675684 0.528584 0.728721 11.00000 -1.20000 AFIX 0 C41 3 0.725392 0.386471 0.814482 11.00000 0.07776 0.08645 = 0.06011 0.03435 0.01723 0.01945 AFIX 23 H41A 1 0.672603 0.376277 0.843108 11.00000 -1.20000 H41B 1 0.799713 0.408482 0.845175 11.00000 -1.20000 AFIX 0 C42 3 0.012697 0.509846 0.632446 11.00000 0.07236 0.07341 = 0.05790 0.02773 0.00322 0.01083 C43 3 -0.020179 0.419573 0.732876 11.00000 0.07117 0.06678 = 0.06869 0.03075 0.01109 0.00550 C44 3 0.633294 0.631567 0.686394 11.00000 0.07543 0.08031 = 0.05366 0.03249 0.01105 0.01139 AFIX 23 H44A 1 0.657969 0.682967 0.694910 11.00000 -1.20000 H44B 1 0.687794 0.605247 0.663117 11.00000 -1.20000 AFIX 0 C45 3 0.413571 0.340207 0.848397 11.00000 0.08387 0.08443 = 0.06028 0.03045 0.02327 0.02595 AFIX 23 H45A 1 0.482836 0.350713 0.882569 11.00000 -1.20000 H45B 1 0.432457 0.355244 0.810769 11.00000 -1.20000 AFIX 0 C46 3 0.435898 0.216556 0.773874 11.00000 0.08316 0.08908 = 0.06944 0.03318 0.02266 0.02559 AFIX 23 H46A 1 0.511227 0.229293 0.802743 11.00000 -1.20000 H46B 1 0.442683 0.230063 0.733746 11.00000 -1.20000 AFIX 0 C47 3 0.045204 0.489792 0.857795 11.00000 0.07246 0.07075 = 0.06241 0.02738 0.01403 0.01037 C48 3 0.730301 0.316156 0.755684 11.00000 0.07932 0.08125 = 0.06734 0.03730 0.02179 0.01826 AFIX 23 H48A 1 0.653865 0.291066 0.729295 11.00000 -1.20000 H48B 1 0.773586 0.327374 0.723026 11.00000 -1.20000 AFIX 0 C49 3 0.371807 0.717897 1.030251 11.00000 0.09756 0.08021 = 0.06249 0.02645 0.02246 0.02446 AFIX 23 H49A 1 0.348044 0.707042 1.069199 11.00000 -1.20000 H49B 1 0.305548 0.705479 0.993214 11.00000 -1.20000 AFIX 0 C50 3 0.075870 0.533782 0.592076 11.00000 0.08555 0.07147 = 0.05932 0.02558 0.00473 0.01376 AFIX 43 H50 1 0.089422 0.583354 0.599839 11.00000 -1.20000 AFIX 0 C51 3 0.092077 0.375661 0.803376 11.00000 0.07422 0.07599 = 0.07424 0.04181 0.01378 0.01244 AFIX 43 H51 1 0.127596 0.338826 0.806501 11.00000 -1.20000 AFIX 0 C52 3 0.033659 0.389762 0.568949 11.00000 0.08393 0.07146 = 0.06261 0.03125 0.00444 0.01017 AFIX 43 H52 1 0.018311 0.339932 0.560182 11.00000 -1.20000 AFIX 0 C53 3 0.689091 0.439237 0.786479 11.00000 0.08068 0.07985 = 0.05899 0.02755 0.02055 0.02157 AFIX 23 H53A 1 0.742204 0.450520 0.758510 11.00000 -1.20000 H53B 1 0.614720 0.417748 0.755765 11.00000 -1.20000 AFIX 0 C54 3 0.002200 0.657359 0.990526 11.00000 0.08716 0.07009 = 0.07206 0.02853 0.01450 0.01222 AFIX 23 H54A 1 0.079289 0.686007 1.002513 11.00000 -1.20000 H54B 1 -0.006438 0.635711 1.025028 11.00000 -1.20000 AFIX 0 C55 3 0.574274 0.289789 0.530656 11.00000 0.09917 0.06864 = 0.06316 0.02747 0.00794 0.01534 AFIX 23 H55A 1 0.508430 0.271131 0.546165 11.00000 -1.20000 H55B 1 0.551800 0.279846 0.480499 11.00000 -1.20000 AFIX 0 C56 3 -0.083711 0.410488 0.662696 11.00000 0.07573 0.07689 = 0.06669 0.03286 0.00308 0.00517 AFIX 23 H56A 1 -0.143996 0.437403 0.670624 11.00000 -1.20000 H56B 1 -0.118471 0.358790 0.635059 11.00000 -1.20000 AFIX 0 C57 3 0.663851 0.249742 0.538337 11.00000 0.09952 0.07436 = 0.06664 0.02866 0.01226 0.02570 AFIX 23 H57A 1 0.684502 0.258662 0.588363 11.00000 -1.20000 H57B 1 0.730514 0.269816 0.524480 11.00000 -1.20000 AFIX 0 C58 3 0.547830 0.793063 0.854674 11.00000 0.09843 0.07066 = 0.05450 0.01920 0.01908 0.01783 AFIX 23 H58A 1 0.612200 0.817851 0.894031 11.00000 -1.20000 H58B 1 0.486136 0.772432 0.872041 11.00000 -1.20000 AFIX 0 C59 3 0.187435 0.763111 0.624834 11.00000 0.08937 0.07358 = 0.07371 0.03093 0.01226 0.02070 AFIX 23 H59A 1 0.178924 0.760650 0.576472 11.00000 -1.20000 H59B 1 0.119747 0.732533 0.627774 11.00000 -1.20000 AFIX 0 C60 3 0.426766 0.796881 1.056179 11.00000 0.09542 0.08079 = 0.07325 0.03170 0.01952 0.01781 AFIX 23 H60A 1 0.449623 0.806449 1.016393 11.00000 -1.20000 H60B 1 0.494828 0.807432 1.091320 11.00000 -1.20000 AFIX 0 C61 3 -0.059682 0.670398 0.758298 11.00000 0.07382 0.07524 = 0.08640 0.03108 0.00905 0.01305 AFIX 23 H61A 1 -0.136890 0.645345 0.753852 11.00000 -1.20000 H61B 1 -0.014116 0.670081 0.800141 11.00000 -1.20000 AFIX 0 C62 3 -0.017117 0.598626 0.918893 11.00000 0.08765 0.08037 = 0.07998 0.03283 0.01375 0.02230 AFIX 23 H62A 1 -0.095492 0.571721 0.905210 11.00000 -1.20000 H62B 1 -0.002413 0.619657 0.884577 11.00000 -1.20000 AFIX 0 C63 3 0.392757 0.135065 0.745900 11.00000 0.08912 0.08483 = 0.07475 0.03831 0.02005 0.02961 AFIX 23 H63A 1 0.389197 0.120901 0.785871 11.00000 -1.20000 H63B 1 0.316370 0.122180 0.718350 11.00000 -1.20000 AFIX 0 C64 3 0.362544 0.260779 0.817805 11.00000 0.08610 0.08134 = 0.07045 0.03552 0.01895 0.02196 AFIX 23 H64A 1 0.288973 0.251577 0.788156 11.00000 -1.20000 H64B 1 0.351023 0.245235 0.856211 11.00000 -1.20000 AFIX 0 C65 3 -0.015458 0.629655 0.694056 11.00000 0.09168 0.07077 = 0.07468 0.03526 0.00356 0.01033 AFIX 23 H65A 1 -0.056146 0.632933 0.652268 11.00000 -1.20000 H65B 1 0.064412 0.650663 0.700114 11.00000 -1.20000 AFIX 0 C66 3 0.512517 0.845750 0.826873 11.00000 0.09678 0.06859 = 0.06036 0.02188 0.01562 0.01108 AFIX 23 H66A 1 0.449611 0.819927 0.786698 11.00000 -1.20000 H66B 1 0.574921 0.865839 0.809644 11.00000 -1.20000 AFIX 0 C67 3 0.160780 0.302402 0.477960 11.00000 0.09769 0.07000 = 0.07843 0.03666 0.01498 0.01862 AFIX 23 H67A 1 0.087991 0.268476 0.465665 11.00000 -1.20000 H67B 1 0.198577 0.309234 0.524965 11.00000 -1.20000 AFIX 0 C68 3 0.103888 0.873970 0.655447 11.00000 0.09464 0.07124 = 0.07780 0.02251 0.01492 0.01984 AFIX 23 H68A 1 0.103312 0.870673 0.607157 11.00000 -1.20000 H68B 1 0.031676 0.845570 0.655471 11.00000 -1.20000 AFIX 0 C69 3 0.790627 0.196711 0.720886 11.00000 0.09780 0.09436 = 0.07781 0.04181 0.02966 0.02948 AFIX 23 H69A 1 0.715061 0.170397 0.693674 11.00000 -1.20000 H69B 1 0.834068 0.209674 0.689149 11.00000 -1.20000 AFIX 0 C70 3 0.782223 0.265571 0.780678 11.00000 0.09489 0.09054 = 0.07269 0.04343 0.03021 0.02992 AFIX 23 H70A 1 0.737189 0.252572 0.811729 11.00000 -1.20000 H70B 1 0.857624 0.291159 0.808620 11.00000 -1.20000 AFIX 0 C71 3 0.253402 0.200462 0.415496 11.00000 0.10005 0.07457 = 0.08925 0.02958 -0.00233 0.01810 AFIX 23 H71A 1 0.300282 0.205144 0.459199 11.00000 -1.20000 H71B 1 0.181983 0.166860 0.408013 11.00000 -1.20000 AFIX 0 C72 3 0.076204 0.199353 0.606525 11.00000 0.10779 0.07329 = 0.07844 0.03487 0.00567 0.01248 AFIX 23 H72A 1 0.102516 0.224204 0.577152 11.00000 -1.20000 H72B 1 -0.003208 0.175740 0.586929 11.00000 -1.20000 AFIX 0 C73 3 0.196454 0.839644 0.674754 11.00000 0.09074 0.07097 = 0.07504 0.02020 0.01899 0.01842 AFIX 23 H73A 1 0.268991 0.868905 0.676424 11.00000 -1.20000 H73B 1 0.195221 0.840979 0.722261 11.00000 -1.20000 AFIX 0 C74 3 -0.069364 0.765267 1.067032 11.00000 0.10687 0.07255 = 0.07984 0.02225 0.01605 0.01526 AFIX 23 H74A 1 0.006859 0.795678 1.082286 11.00000 -1.20000 H74B 1 -0.080440 0.742329 1.100327 11.00000 -1.20000 AFIX 0 C75 3 0.087451 0.254439 0.680530 11.00000 0.10539 0.07094 = 0.07387 0.03257 0.01618 0.02100 AFIX 23 H75A 1 0.057716 0.230709 0.709956 11.00000 -1.20000 H75B 1 0.166690 0.277772 0.701198 11.00000 -1.20000 AFIX 0 C76 3 0.351730 0.848191 1.089218 11.00000 0.10965 0.08404 = 0.07807 0.03092 0.02421 0.02220 AFIX 23 H76A 1 0.319011 0.833228 1.123639 11.00000 -1.20000 H76B 1 0.398293 0.897496 1.115115 11.00000 -1.20000 AFIX 0 C77 3 0.477546 0.907336 0.882094 11.00000 0.11207 0.07090 = 0.06548 0.02344 0.01948 0.01300 AFIX 23 H77A 1 0.419749 0.886895 0.902191 11.00000 -1.20000 H77B 1 0.542416 0.935416 0.920418 11.00000 -1.20000 AFIX 0 C79 3 0.231035 0.273419 0.424374 11.00000 0.10878 0.07099 = 0.06366 0.02497 0.01187 0.01931 AFIX 23 H79A 1 0.303099 0.308358 0.437998 11.00000 -1.20000 H79B 1 0.193441 0.269990 0.378590 11.00000 -1.20000 AFIX 0 C80 3 0.631698 0.169079 0.495511 11.00000 0.12850 0.07173 = 0.07394 0.02722 0.01679 0.02108 AFIX 23 H80A 1 0.699133 0.148904 0.496018 11.00000 -1.20000 H80B 1 0.601957 0.159869 0.446328 11.00000 -1.20000 AFIX 0 C81 3 -0.078955 0.707090 0.995233 11.00000 0.10604 0.07800 = 0.07769 0.02838 0.01619 0.02143 AFIX 23 H81A 1 -0.066972 0.730242 0.962195 11.00000 -1.20000 H81B 1 -0.155661 0.677353 0.979784 11.00000 -1.20000 AFIX 0 C82 3 0.465084 0.093450 0.700406 11.00000 0.11131 0.08839 = 0.08795 0.03612 0.02914 0.03632 AFIX 23 H82A 1 0.541000 0.105464 0.728325 11.00000 -1.20000 H82B 1 0.470186 0.108563 0.661126 11.00000 -1.20000 AFIX 0 C83 3 0.113543 0.951714 0.703305 11.00000 0.09369 0.07694 = 0.09780 0.01189 0.01670 0.02157 AFIX 23 H83A 1 0.112424 0.955247 0.751532 11.00000 -1.20000 H83B 1 0.185934 0.980363 0.703882 11.00000 -1.20000 AFIX 0 C84 3 -0.152487 0.813617 1.070650 11.00000 0.11863 0.08141 = 0.10281 0.01890 0.03349 0.02961 AFIX 23 H84A 1 -0.145050 0.834098 1.035186 11.00000 -1.20000 H84B 1 -0.228812 0.783921 1.058789 11.00000 -1.20000 AFIX 0 C85 3 -0.058342 0.747064 0.768594 11.00000 0.14730 0.07303 = 0.07259 0.02449 -0.01510 0.01248 AFIX 23 H85A 1 -0.105050 0.747132 0.727015 11.00000 -1.20000 H85B 1 0.018664 0.771573 0.771802 11.00000 -1.20000 AFIX 0 C86 3 0.137108 0.086896 0.529998 11.00000 0.13407 0.07647 = 0.08717 0.03779 0.02385 0.03227 AFIX 23 H86A 1 0.058437 0.062514 0.508540 11.00000 -1.20000 H86B 1 0.164971 0.112435 0.501534 11.00000 -1.20000 AFIX 0 C87 3 0.432686 0.957759 0.853964 11.00000 0.11344 0.07986 = 0.07523 0.01200 -0.00003 0.01817 AFIX 23 H87A 1 0.367862 0.929244 0.815737 11.00000 -1.20000 H87B 1 0.490467 0.977211 0.833194 11.00000 -1.20000 AFIX 0 C88 3 -0.100348 0.789932 0.834001 11.00000 0.12916 0.06851 = 0.16790 0.04983 0.02256 0.02497 AFIX 23 H88A 1 -0.042163 0.797759 0.874289 11.00000 -1.20000 H88B 1 -0.165907 0.756847 0.835907 11.00000 -1.20000 AFIX 0 C89 3 0.259068 0.850664 1.037704 11.00000 0.09781 0.09723 = 0.10741 0.03554 0.01044 0.01828 AFIX 23 H89A 1 0.290070 0.856117 0.998237 11.00000 -1.20000 H89B 1 0.204467 0.803972 1.018561 11.00000 -1.20000 AFIX 0 C90 3 0.845456 0.147173 0.746315 11.00000 0.12826 0.10804 = 0.09799 0.05480 0.03928 0.04892 AFIX 33 H90A 1 0.848796 0.103846 0.705961 11.00000 -1.20000 H90B 1 0.920955 0.172533 0.772414 11.00000 -1.20000 H90C 1 0.801917 0.133246 0.776940 11.00000 -1.20000 AFIX 0 C91 3 0.544611 0.129706 0.522398 11.00000 0.16295 0.07910 = 0.09499 0.04387 0.01375 0.01580 AFIX 33 H91A 1 0.527299 0.077901 0.492659 11.00000 -1.20000 H91B 1 0.574089 0.137553 0.570715 11.00000 -1.20000 H91C 1 0.476842 0.148525 0.520988 11.00000 -1.20000 AFIX 0 C92 3 0.348026 0.390920 0.684877 11.00000 0.11760 0.13986 = 0.07251 0.05194 0.01257 -0.01806 C93 3 0.203744 0.030222 0.527357 11.00000 0.14421 0.09300 = 0.09760 0.03960 0.02627 0.04694 AFIX 23 H93A 1 0.282269 0.054594 0.549304 11.00000 -1.20000 H93B 1 0.175270 0.004213 0.555290 11.00000 -1.20000 AFIX 0 C94 3 0.142584 0.142036 0.603622 11.00000 0.12125 0.07803 = 0.07849 0.03253 0.01295 0.02481 AFIX 23 H94A 1 0.221313 0.166187 0.625148 11.00000 -1.20000 H94B 1 0.114391 0.116480 0.631993 11.00000 -1.20000 AFIX 0 C95 3 0.396334 1.022639 0.908390 11.00000 0.13147 0.09166 = 0.09051 0.00634 0.03858 0.00242 AFIX 23 H95A 1 0.457950 1.048092 0.949417 11.00000 -1.20000 H95B 1 0.383316 1.056982 0.887009 11.00000 -1.20000 AFIX 0 C96 3 0.420633 0.011768 0.670768 11.00000 0.12333 0.09482 = 0.09452 0.03816 0.02889 0.04327 AFIX 33 H96A 1 0.470375 -0.012734 0.641692 11.00000 -1.20000 H96B 1 0.416935 -0.003699 0.709417 11.00000 -1.20000 H96C 1 0.346108 -0.000599 0.642206 11.00000 -1.20000 AFIX 0 C98 3 0.022133 0.983476 0.681765 11.00000 0.14279 0.09289 = 0.10808 0.02893 0.02173 0.04228 AFIX 33 H98A 1 0.032575 1.033916 0.714615 11.00000 -1.20000 H98B 1 0.023794 0.981206 0.634459 11.00000 -1.20000 H98C 1 -0.049751 0.956078 0.682132 11.00000 -1.20000 AFIX 0 C99 3 0.310356 0.168927 0.355404 11.00000 0.17426 0.09156 = 0.07273 0.01752 0.00861 0.06338 AFIX 23 H99A 1 0.384411 0.200541 0.364604 11.00000 -1.20000 H99B 1 0.266416 0.167625 0.312245 11.00000 -1.20000 AFIX 0 C100 3 0.334838 0.049047 0.277614 11.00000 0.27689 0.11078 = 0.09341 0.03676 0.02785 0.08470 AFIX 33 H10A 1 0.343430 0.001980 0.276670 11.00000 -1.20000 H10B 1 0.268154 0.042583 0.243890 11.00000 -1.20000 H10C 1 0.400250 0.071262 0.265146 11.00000 -1.20000 AFIX 0 C101 3 0.300653 0.507110 0.756415 11.00000 0.12802 0.15322 = 0.11728 0.08486 0.02774 0.02076 AFIX 23 H10D 1 0.353278 0.510758 0.797517 11.00000 -1.20000 H10E 1 0.226798 0.482226 0.758288 11.00000 -1.20000 AFIX 0 C102 3 0.324599 0.092853 0.343547 11.00000 0.21754 0.12719 = 0.10004 0.02989 0.01058 0.10040 AFIX 23 H10Y 1 0.391445 0.097044 0.376859 11.00000 -1.20000 H10Z 1 0.259858 0.068475 0.355684 11.00000 -1.20000 AFIX 0 C103 3 -0.136227 0.874612 1.141882 11.00000 0.14474 0.09249 = 0.12408 0.00962 0.03143 0.02142 AFIX 33 H10F 1 -0.191551 0.903776 1.141210 11.00000 -1.20000 H10G 1 -0.145188 0.854721 1.177136 11.00000 -1.20000 H10H 1 -0.061390 0.904920 1.153523 11.00000 -1.20000 AFIX 0 C104 3 0.199118 -0.023928 0.453948 11.00000 0.17010 0.10188 = 0.11353 0.04407 0.04170 0.06751 AFIX 33 H10I 1 0.243628 -0.058932 0.455798 11.00000 -1.20000 H10J 1 0.121817 -0.049208 0.432199 11.00000 -1.20000 H10K 1 0.228907 0.001216 0.426207 11.00000 -1.20000 AFIX 0 C105 3 0.293179 0.580306 0.765911 11.00000 0.11751 0.13294 = 0.08707 0.04822 0.00740 -0.00207 AFIX 23 H10L 1 0.367815 0.605650 0.765764 11.00000 -1.20000 H10M 1 0.242858 0.576673 0.723888 11.00000 -1.20000 AFIX 0 C106 3 0.297947 1.002193 0.932065 11.00000 0.14693 0.16355 = 0.13416 0.03151 0.05048 0.02210 AFIX 33 H10N 1 0.280134 1.045364 0.965910 11.00000 -1.20000 H10O 1 0.235868 0.978070 0.891990 11.00000 -1.20000 H10P 1 0.310594 0.969169 0.954475 11.00000 -1.20000 AFIX 0 C107 3 0.102284 0.908267 1.014602 11.00000 0.11760 0.15481 = 0.15647 0.07895 -0.01910 0.01279 AFIX 33 H10Q 1 0.066119 0.948142 1.036543 11.00000 -1.20000 H10R 1 0.129852 0.913006 0.974384 11.00000 -1.20000 H10S 1 0.048495 0.862255 0.998743 11.00000 -1.20000 AFIX 0 C108 3 0.199206 0.910437 1.067633 11.00000 0.12825 0.11623 = 0.13937 0.06405 0.01009 0.02894 AFIX 23 H10T 1 0.252405 0.957450 1.084219 11.00000 -1.20000 H10U 1 0.171060 0.906707 1.108575 11.00000 -1.20000 AFIX 0 C109 3 -0.068301 0.897714 0.829893 11.00000 0.24019 0.20896 = 0.11219 0.02762 -0.01026 0.10975 AFIX 33 H10V 1 -0.086327 0.944937 0.839106 11.00000 -1.20000 H10W 1 0.007260 0.904430 0.854747 11.00000 -1.20000 H10X 1 -0.072951 0.871628 0.779448 11.00000 -1.20000 AFIX 0 C110 3 0.332135 0.462981 0.697966 11.00000 0.33918 0.13272 = 0.15745 0.06635 0.13996 0.05903 AFIX 23 H11A 1 0.403147 0.490273 0.694962 11.00000 -1.20000 H11B 1 0.276632 0.458146 0.657605 11.00000 -1.20000 AFIX 0 C111 3 0.520301 0.601417 0.637781 11.00000 0.08895 0.06368 = 0.05171 0.02703 0.02050 0.02048 C112 3 0.245009 0.696288 0.833117 11.00000 0.10139 0.12546 = 0.10359 0.05272 0.01257 0.00255 C115 3 -0.134084 0.863068 0.850267 11.00000 0.17637 0.41689 = 0.30011 0.30761 -0.07847 -0.09242 AFIX 23 H11C 1 -0.210903 0.855719 0.825549 11.00000 -1.20000 H11D 1 -0.130284 0.888688 0.901230 11.00000 -1.20000 AFIX 0 C311 3 0.256415 0.626512 0.826241 11.00000 0.23557 0.18331 = 0.16078 0.11306 0.10167 0.08136 AFIX 23 H31A 1 0.183342 0.600332 0.827780 11.00000 -1.20000 H31B 1 0.308929 0.632305 0.868311 11.00000 -1.20000 AFIX 0 HKLF 4 REM 170417H6 REM R1 = 0.0895 for 6161 Fo > 4sig(Fo) and 0.1549 for all 17328 data REM 1019 parameters refined using 1 restraints END WGHT 0.1110 0.0000 REM Instructions for potential hydrogen bonds HTAB C11 O6 HTAB C26 O3 HTAB C38 O7 HTAB C50 O5 REM Highest difference peak 0.421, deepest hole -0.391, 1-sigma level 0.047 Q1 1 -0.1471 0.9222 0.8849 11.00000 0.05 0.42 Q2 1 0.3126 1.0580 0.9017 11.00000 0.05 0.27 Q3 1 0.4190 0.1133 0.3299 11.00000 0.05 0.25 Q4 1 0.2624 0.4603 0.7836 11.00000 0.05 0.18 Q5 1 0.4170 0.4812 0.7491 11.00000 0.05 0.17 Q6 1 0.2489 0.6791 1.0242 11.00000 0.05 0.16 Q7 1 0.1975 0.4294 0.5445 11.00000 0.05 0.16 Q8 1 0.2196 0.4483 0.6982 11.00000 0.05 0.16 Q9 1 0.3684 1.1279 0.9423 11.00000 0.05 0.15 Q10 1 0.1862 0.0503 0.3102 11.00000 0.05 0.15 Q11 1 0.3827 0.1974 0.5916 11.00000 0.05 0.15 Q12 1 0.0987 0.7469 0.5988 11.00000 0.05 0.15 Q13 1 -0.0280 0.4085 0.8493 11.00000 0.05 0.15 Q14 1 0.5215 0.3630 0.8590 11.00000 0.05 0.15 Q15 1 -0.2147 0.7556 0.7787 11.00000 0.05 0.14 Q16 1 0.6581 0.7203 0.9403 11.00000 0.05 0.14 Q17 1 0.7617 0.1525 0.5004 11.00000 0.05 0.14 Q18 1 0.0695 0.4057 0.7027 11.00000 0.05 0.14 Q19 1 0.2808 0.6181 0.5910 11.00000 0.05 0.14 Q20 1 0.5393 0.6412 0.6005 11.00000 0.05 0.14 Q21 1 0.2517 0.1289 0.7742 11.00000 0.05 0.14 Q22 1 0.0536 0.5830 0.7797 11.00000 0.05 0.14 Q23 1 0.3971 0.6016 0.8102 11.00000 0.05 0.14 Q24 1 0.2719 0.5154 0.8238 11.00000 0.05 0.14 Q25 1 0.1986 0.4591 0.5020 11.00000 0.05 0.14 Q26 1 0.2160 0.8372 0.8553 11.00000 0.05 0.14 Q27 1 0.4101 0.1225 0.5627 11.00000 0.05 0.14 Q28 1 0.1222 0.5379 0.5429 11.00000 0.05 0.14 Q29 1 0.6943 0.6198 0.9453 11.00000 0.05 0.14 Q30 1 0.2989 0.0580 0.2306 11.00000 0.05 0.14 Q31 1 0.4239 0.2199 0.3848 11.00000 0.05 0.13 Q32 1 0.1342 0.3297 0.6830 11.00000 0.05 0.13 Q33 1 0.2240 0.1512 0.3268 11.00000 0.05 0.13 Q34 1 0.1118 0.4595 0.6413 11.00000 0.05 0.13 Q35 1 -0.0333 0.5063 0.6391 11.00000 0.05 0.13 Q36 1 0.1937 0.5831 0.5191 11.00000 0.05 0.13 Q37 1 0.2144 0.3631 0.4538 11.00000 0.05 0.13 Q38 1 0.2875 0.9049 1.0186 11.00000 0.05 0.13 Q39 1 0.1673 0.5598 0.7493 11.00000 0.05 0.13 Q40 1 0.0418 0.3310 0.8374 11.00000 0.05 0.13 Q41 1 0.3541 0.8840 0.8716 11.00000 0.05 0.13 Q42 1 0.4808 0.5973 0.7144 11.00000 0.05 0.13 Q43 1 -0.1565 0.7241 0.7406 11.00000 0.05 0.13 Q44 1 -0.2607 0.8725 0.8379 11.00000 0.05 0.13 Q45 1 0.3192 0.5044 0.5369 11.00000 0.05 0.13 Q46 1 0.6390 0.4992 0.6551 11.00000 0.05 0.12 Q47 1 0.1711 0.4166 0.5895 11.00000 0.05 0.12 Q48 1 -0.0953 0.4036 0.5489 11.00000 0.05 0.12 Q49 1 0.1023 0.7796 1.0256 11.00000 0.05 0.12 Q50 1 0.3492 0.3864 0.4827 11.00000 0.05 0.12 Q51 1 -0.0829 0.8388 1.2278 11.00000 0.05 0.12 Q52 1 0.1456 0.6901 0.5720 11.00000 0.05 0.12 Q53 1 -0.0464 0.6130 1.0298 11.00000 0.05 0.12 Q54 1 0.5833 0.7106 1.0123 11.00000 0.05 0.12 Q55 1 0.7640 0.5137 0.8919 11.00000 0.05 0.12 Q56 1 0.2360 0.3944 0.7097 11.00000 0.05 0.12 Q57 1 0.0161 0.0633 0.5182 11.00000 0.05 0.12 Q58 1 0.2317 0.3213 0.6184 11.00000 0.05 0.12 Q59 1 0.0162 0.5076 0.7491 11.00000 0.05 0.12 Q60 1 -0.2120 0.6246 0.9166 11.00000 0.05 0.12 Q61 1 0.7030 0.4154 0.6774 11.00000 0.05 0.12 Q62 1 0.2028 0.8944 0.9009 11.00000 0.05 0.12 Q63 1 -0.0715 0.9550 0.6316 11.00000 0.05 0.12 Q64 1 -0.0759 0.4981 0.6156 11.00000 0.05 0.12 Q65 1 0.0815 0.0784 0.5381 11.00000 0.05 0.12 Q66 1 0.1293 0.6439 0.5984 11.00000 0.05 0.12 Q67 1 -0.0925 0.6322 0.7810 11.00000 0.05 0.12 Q68 1 0.5620 0.0124 0.5171 11.00000 0.05 0.12 Q69 1 0.2759 0.0114 0.6576 11.00000 0.05 0.12 Q70 1 0.5872 0.4137 0.6766 11.00000 0.05 0.12 Q71 1 0.0907 0.4535 0.7456 11.00000 0.05 0.12 Q72 1 0.4661 0.1174 0.2845 11.00000 0.05 0.12 Q73 1 0.4188 0.4235 0.8440 11.00000 0.05 0.12 Q74 1 0.5292 0.6787 0.8293 11.00000 0.05 0.12 Q75 1 0.3290 0.1096 0.5377 11.00000 0.05 0.12 Q76 1 0.2148 0.6192 0.8957 11.00000 0.05 0.12 Q77 1 0.7185 0.0663 0.7038 11.00000 0.05 0.12 Q78 1 -0.0331 0.8349 0.5871 11.00000 0.05 0.12 Q79 1 0.2068 0.2393 0.5898 11.00000 0.05 0.12 Q80 1 0.1743 1.0479 0.6847 11.00000 0.05 0.12 Q81 1 0.7759 0.7085 0.6897 11.00000 0.05 0.12 Q82 1 0.2416 0.1199 0.5028 11.00000 0.05 0.12 Q83 1 0.6843 0.5133 0.6412 11.00000 0.05 0.12 Q84 1 0.5710 0.7693 1.0308 11.00000 0.05 0.12 Q85 1 0.2715 0.2658 0.5806 11.00000 0.05 0.12 Q86 1 0.7343 0.5810 0.8941 11.00000 0.05 0.12 Q87 1 0.3296 0.6176 0.7288 11.00000 0.05 0.12 Q88 1 0.3135 0.6198 0.9980 11.00000 0.05 0.11 Q89 1 -0.0175 0.7454 0.9531 11.00000 0.05 0.11 Q90 1 0.0217 0.8908 1.0835 11.00000 0.05 0.11 Q91 1 0.3257 0.2674 0.3873 11.00000 0.05 0.11 Q92 1 -0.0175 0.8963 1.0529 11.00000 0.05 0.11 Q93 1 0.3662 0.9037 0.6858 11.00000 0.05 0.11 Q94 1 -0.0028 0.6899 0.8297 11.00000 0.05 0.11 Q95 1 0.3857 0.2778 0.6194 11.00000 0.05 0.11 Q96 1 0.1017 0.2646 0.5074 11.00000 0.05 0.11 Q97 1 0.0627 0.9848 0.8725 11.00000 0.05 0.11 Q98 1 0.4773 0.2568 0.7380 11.00000 0.05 0.11 Q99 1 -0.0023 0.3982 0.5195 11.00000 0.05 0.11 Q100 1 0.3885 0.7100 0.8410 11.00000 0.05 0.11 Q101 1 0.2739 0.6692 0.6608 11.00000 0.05 0.11 Q102 1 0.2588 0.0445 0.3008 11.00000 0.05 0.11 Q103 1 0.1570 0.6384 0.5641 11.00000 0.05 0.11 Q104 1 0.3774 0.9170 1.0976 11.00000 0.05 0.11 Q105 1 0.1746 0.6012 0.7920 11.00000 0.05 0.11 Q106 1 0.5388 0.5316 0.7187 11.00000 0.05 0.11 Q107 1 -0.0457 0.7319 1.1725 11.00000 0.05 0.11 Q108 1 0.0207 -0.0250 0.4533 11.00000 0.05 0.11 Q109 1 0.6275 0.8329 1.0102 11.00000 0.05 0.11 Q110 1 0.7106 0.2623 0.5611 11.00000 0.05 0.11 Q111 1 0.3237 0.4687 0.5946 11.00000 0.05 0.11 Q112 1 0.0653 0.4625 1.0065 11.00000 0.05 0.11 Q113 1 0.2957 0.3565 0.7171 11.00000 0.05 0.11 Q114 1 0.3850 0.7432 0.8146 11.00000 0.05 0.11 Q115 1 0.3531 0.6468 0.7609 11.00000 0.05 0.11 Q116 1 0.5122 0.3072 0.7640 11.00000 0.05 0.11 Q117 1 0.1687 0.4836 0.7209 11.00000 0.05 0.11 Q118 1 0.2150 0.5755 0.8397 11.00000 0.05 0.11 Q119 1 0.5893 0.4329 0.6164 11.00000 0.05 0.11 Q120 1 0.4834 0.8182 0.6558 11.00000 0.05 0.11 Q121 1 0.3543 0.3945 0.4415 11.00000 0.05 0.11 Q122 1 0.4154 0.5431 0.7681 11.00000 0.05 0.10 Q123 1 0.1995 0.3552 0.6476 11.00000 0.05 0.10 Q124 1 0.4775 0.2658 0.5042 11.00000 0.05 0.10 Q125 1 0.1760 0.5287 0.9528 11.00000 0.05 0.10 Q126 1 -0.2669 0.7322 0.9763 11.00000 0.05 0.10 Q127 1 -0.1196 0.5818 0.8708 11.00000 0.05 0.10 Q128 1 -0.0681 0.0838 0.4790 11.00000 0.05 0.10 Q129 1 0.4802 0.6521 0.7954 11.00000 0.05 0.10 Q130 1 0.4147 0.5717 0.9618 11.00000 0.05 0.10 Q131 1 -0.1778 0.6338 0.7108 11.00000 0.05 0.10 ; _shelx_res_checksum 15140 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 -X,-Y,-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 O1 O 0.55883(18) 0.48516(12) 0.59930(10) 0.0695(6) Uani 1 1 d . . O2 O 0.45143(19) 0.67774(13) 1.00315(11) 0.0750(7) Uani 1 1 d . . O3 O 0.68528(18) 0.50373(12) 0.84417(11) 0.0744(7) Uani 1 1 d . . O4 O 0.57747(19) 0.73706(12) 0.79911(10) 0.0753(7) Uani 1 1 d . . O5 O 0.2684(2) 0.66158(12) 0.58711(11) 0.0765(7) Uani 1 1 d . . O6 O 0.05506(19) 0.55095(12) 0.91885(11) 0.0766(7) Uani 1 1 d . . O7 O -0.03050(19) 0.55576(13) 0.68511(12) 0.0792(7) Uani 1 1 d . . O8 O 0.33632(18) 0.37925(13) 0.88239(11) 0.0724(6) Uani 1 1 d . . O9 O 0.0261(2) 0.30710(12) 0.67762(12) 0.0816(7) Uani 1 1 d . . O10 O 0.1460(2) 0.36938(12) 0.47747(12) 0.0835(7) Uani 1 1 d . . N78 N 0.2417(4) 0.7529(3) 0.8375(2) 0.1388(16) Uani 1 1 d . . N97 N 0.3566(4) 0.3340(3) 0.6719(3) 0.1353(17) Uani 1 1 d . . C11 C 0.3151(3) 0.5651(2) 0.97128(16) 0.0705(10) Uani 1 1 d . . H11 H 0.2611 0.5910 0.9902 0.085 Uiso 1 1 calc R U C12 C 0.5012(3) 0.5663(2) 0.94913(16) 0.0654(9) Uani 1 1 d . . C13 C 0.4210(3) 0.6027(2) 0.97479(16) 0.0640(9) Uani 1 1 d . . C15 C 0.6282(3) 0.61389(18) 0.88534(16) 0.0650(9) Uani 1 1 d . . C16 C 0.3675(3) 0.45430(19) 0.91237(16) 0.0635(9) Uani 1 1 d . . C17 C 0.3450(3) 0.61951(19) 0.59130(18) 0.0698(10) Uani 1 1 d . . C18 C 0.6574(3) 0.56089(18) 0.83069(17) 0.0668(9) Uani 1 1 d . . C19 C 0.0338(3) 0.36693(18) 0.73899(18) 0.0700(10) Uani 1 1 d . . C20 C 0.3838(3) 0.50182(18) 0.54802(17) 0.0689(9) Uani 1 1 d . . H20 H 0.3629 0.4521 0.5174 0.083 Uiso 1 1 calc R U C21 C 0.0992(3) 0.43759(18) 0.86343(18) 0.0653(9) Uani 1 1 d . . C22 C 0.2880(3) 0.4902(2) 0.94041(16) 0.0644(9) Uani 1 1 d . . C23 C 0.4867(3) 0.5288(2) 0.59422(18) 0.0681(9) Uani 1 1 d . . C24 C 0.6041(3) 0.67383(18) 0.87596(15) 0.0659(9) Uani 1 1 d . . H24 H 0.5875 0.7118 0.9138 0.079 Uiso 1 1 calc R U C25 C 0.1194(3) 0.4862(2) 0.54060(18) 0.0708(10) Uani 1 1 d . . C26 C 0.4746(3) 0.4913(2) 0.91783(16) 0.0684(9) Uani 1 1 d . . H26 H 0.5293 0.4654 0.9002 0.082 Uiso 1 1 calc R U C27 C 0.1706(3) 0.44922(17) 0.93224(16) 0.0714(10) Uani 1 1 d . . H27A H 0.1733 0.4019 0.9340 0.086 Uiso 1 1 calc R U H27B H 0.1369 0.4767 0.9716 0.086 Uiso 1 1 calc R U C28 C 0.4494(3) 0.64703(19) 0.63632(17) 0.0705(10) Uani 1 1 d . . H28 H 0.4714 0.6970 0.6658 0.085 Uiso 1 1 calc R U C29 C 0.6038(3) 0.67908(18) 0.81156(17) 0.0684(9) Uani 1 1 d . . C30 C 0.1971(3) 0.51524(17) 0.50119(17) 0.0736(10) Uani 1 1 d . . H30A H 0.2005 0.4756 0.4567 0.088 Uiso 1 1 calc R U H30B H 0.1684 0.5528 0.4899 0.088 Uiso 1 1 calc R U C31 C 0.6324(3) 0.62561(18) 0.75657(16) 0.0656(9) Uani 1 1 d . . C32 C 0.0991(3) 0.4139(2) 0.52965(18) 0.0730(10) Uani 1 1 d . . C33 C 0.2863(3) 0.73325(17) 0.63916(17) 0.0758(10) Uani 1 1 d . . H33A H 0.3551 0.7633 0.6368 0.091 Uiso 1 1 calc R U H33B H 0.2940 0.7329 0.6865 0.091 Uiso 1 1 calc R U C34 C -0.0097(3) 0.4373(2) 0.62084(18) 0.0715(10) Uani 1 1 d . . C35 C 0.6101(3) 0.37099(17) 0.57238(16) 0.0732(10) Uani 1 1 d . . H35A H 0.6253 0.3815 0.6230 0.088 Uiso 1 1 calc R U H35B H 0.6798 0.3893 0.5602 0.088 Uiso 1 1 calc R U C36 C 0.3121(3) 0.54694(19) 0.54653(16) 0.0662(9) Uani 1 1 d . . C37 C 0.6175(3) 0.60618(18) 0.95365(15) 0.0716(10) Uani 1 1 d . . H37A H 0.6724 0.5794 0.9637 0.086 Uiso 1 1 calc R U H37B H 0.6338 0.6546 0.9925 0.086 Uiso 1 1 calc R U C38 C -0.0144(3) 0.48059(18) 0.79351(19) 0.0724(10) Uani 1 1 d . . H38 H -0.0520 0.5167 0.7909 0.087 Uiso 1 1 calc R U C39 C 0.5230(3) 0.40945(17) 0.55813(16) 0.0694(9) Uani 1 1 d . . H39A H 0.5089 0.4003 0.5078 0.083 Uiso 1 1 calc R U H39B H 0.4527 0.3909 0.5696 0.083 Uiso 1 1 calc R U C40 C 0.6578(3) 0.56622(18) 0.76629(16) 0.0691(9) Uani 1 1 d . . H40 H 0.6757 0.5286 0.7287 0.083 Uiso 1 1 calc R U C41 C 0.7254(3) 0.38647(18) 0.81448(16) 0.0728(10) Uani 1 1 d . . H41A H 0.6726 0.3763 0.8431 0.087 Uiso 1 1 calc R U H41B H 0.7997 0.4085 0.8452 0.087 Uiso 1 1 calc R U C42 C 0.0127(3) 0.5098(2) 0.63245(18) 0.0690(9) Uani 1 1 d . . C43 C -0.0202(3) 0.41957(19) 0.73288(18) 0.0692(9) Uani 1 1 d . . C44 C 0.6333(3) 0.63157(17) 0.68639(15) 0.0689(9) Uani 1 1 d . . H44A H 0.6580 0.6830 0.6949 0.083 Uiso 1 1 calc R U H44B H 0.6878 0.6052 0.6631 0.083 Uiso 1 1 calc R U C45 C 0.4136(3) 0.34021(18) 0.84840(17) 0.0741(10) Uani 1 1 d . . H45A H 0.4828 0.3507 0.8826 0.089 Uiso 1 1 calc R U H45B H 0.4325 0.3552 0.8108 0.089 Uiso 1 1 calc R U C46 C 0.4359(3) 0.21656(19) 0.77387(18) 0.0787(10) Uani 1 1 d . . H46A H 0.5112 0.2293 0.8027 0.094 Uiso 1 1 calc R U H46B H 0.4427 0.2301 0.7337 0.094 Uiso 1 1 calc R U C47 C 0.0452(3) 0.48979(19) 0.85779(19) 0.0689(9) Uani 1 1 d . . C48 C 0.7303(3) 0.31616(17) 0.75568(17) 0.0730(10) Uani 1 1 d . . H48A H 0.6539 0.2911 0.7293 0.088 Uiso 1 1 calc R U H48B H 0.7736 0.3274 0.7230 0.088 Uiso 1 1 calc R U C49 C 0.3718(3) 0.71790(19) 1.03025(17) 0.0796(11) Uani 1 1 d . . H49A H 0.3480 0.7070 1.0692 0.095 Uiso 1 1 calc R U H49B H 0.3055 0.7055 0.9932 0.095 Uiso 1 1 calc R U C50 C 0.0759(3) 0.53378(19) 0.59208(17) 0.0736(10) Uani 1 1 d . . H50 H 0.0894 0.5834 0.5998 0.088 Uiso 1 1 calc R U C51 C 0.0921(3) 0.37566(19) 0.80338(19) 0.0718(10) Uani 1 1 d . . H51 H 0.1276 0.3388 0.8065 0.086 Uiso 1 1 calc R U C52 C 0.0337(3) 0.38976(19) 0.56895(17) 0.0731(10) Uani 1 1 d . . H52 H 0.0183 0.3399 0.5602 0.088 Uiso 1 1 calc R U C53 C 0.6891(3) 0.43924(17) 0.78648(17) 0.0722(10) Uani 1 1 d . . H53A H 0.7422 0.4505 0.7585 0.087 Uiso 1 1 calc R U H53B H 0.6147 0.4177 0.7558 0.087 Uiso 1 1 calc R U C54 C 0.0022(3) 0.65736(18) 0.99053(18) 0.0771(10) Uani 1 1 d . . H54A H 0.0793 0.6860 1.0025 0.093 Uiso 1 1 calc R U H54B H -0.0064 0.6357 1.0250 0.093 Uiso 1 1 calc R U C55 C 0.5743(3) 0.28979(17) 0.53066(17) 0.0778(10) Uani 1 1 d . . H55A H 0.5084 0.2711 0.5462 0.093 Uiso 1 1 calc R U H55B H 0.5518 0.2798 0.4805 0.093 Uiso 1 1 calc R U C56 C -0.0837(3) 0.41049(17) 0.66270(17) 0.0742(10) Uani 1 1 d . . H56A H -0.1440 0.4374 0.6706 0.089 Uiso 1 1 calc R U H56B H -0.1185 0.3588 0.6351 0.089 Uiso 1 1 calc R U C57 C 0.6639(3) 0.24974(18) 0.53834(17) 0.0797(10) Uani 1 1 d . . H57A H 0.6845 0.2587 0.5884 0.096 Uiso 1 1 calc R U H57B H 0.7305 0.2698 0.5245 0.096 Uiso 1 1 calc R U C58 C 0.5478(3) 0.79306(17) 0.85467(17) 0.0761(10) Uani 1 1 d . . H58A H 0.6122 0.8179 0.8940 0.091 Uiso 1 1 calc R U H58B H 0.4861 0.7724 0.8720 0.091 Uiso 1 1 calc R U C59 C 0.1874(3) 0.76311(18) 0.62483(18) 0.0785(10) Uani 1 1 d . . H59A H 0.1789 0.7607 0.5765 0.094 Uiso 1 1 calc R U H59B H 0.1197 0.7325 0.6278 0.094 Uiso 1 1 calc R U C60 C 0.4268(3) 0.79688(19) 1.05618(18) 0.0828(11) Uani 1 1 d . . H60A H 0.4496 0.8064 1.0164 0.099 Uiso 1 1 calc R U H60B H 0.4948 0.8074 1.0913 0.099 Uiso 1 1 calc R U C61 C -0.0597(3) 0.67040(18) 0.75830(19) 0.0799(10) Uani 1 1 d . . H61A H -0.1369 0.6453 0.7539 0.096 Uiso 1 1 calc R U H61B H -0.0141 0.6701 0.8001 0.096 Uiso 1 1 calc R U C62 C -0.0171(3) 0.59863(19) 0.91889(18) 0.0823(11) Uani 1 1 d . . H62A H -0.0955 0.5717 0.9052 0.099 Uiso 1 1 calc R U H62B H -0.0024 0.6197 0.8846 0.099 Uiso 1 1 calc R U C63 C 0.3928(3) 0.13507(19) 0.74590(18) 0.0794(10) Uani 1 1 d . . H63A H 0.3892 0.1209 0.7859 0.095 Uiso 1 1 calc R U H63B H 0.3164 0.1222 0.7184 0.095 Uiso 1 1 calc R U C64 C 0.3625(3) 0.26078(18) 0.81780(18) 0.0770(10) Uani 1 1 d . . H64A H 0.2890 0.2516 0.7882 0.092 Uiso 1 1 calc R U H64B H 0.3510 0.2452 0.8562 0.092 Uiso 1 1 calc R U C65 C -0.0155(3) 0.62966(18) 0.69406(18) 0.0792(11) Uani 1 1 d . . H65A H -0.0561 0.6329 0.6523 0.095 Uiso 1 1 calc R U H65B H 0.0644 0.6507 0.7001 0.095 Uiso 1 1 calc R U C66 C 0.5125(3) 0.84575(17) 0.82687(17) 0.0773(10) Uani 1 1 d . . H66A H 0.4496 0.8199 0.7867 0.093 Uiso 1 1 calc R U H66B H 0.5749 0.8658 0.8096 0.093 Uiso 1 1 calc R U C67 C 0.1608(3) 0.30240(18) 0.47796(18) 0.0801(11) Uani 1 1 d . . H67A H 0.0880 0.2685 0.4657 0.096 Uiso 1 1 calc R U H67B H 0.1986 0.3092 0.5250 0.096 Uiso 1 1 calc R U C68 C 0.1039(3) 0.87397(18) 0.65545(18) 0.0835(11) Uani 1 1 d . . H68A H 0.1033 0.8707 0.6072 0.100 Uiso 1 1 calc R U H68B H 0.0317 0.8456 0.6555 0.100 Uiso 1 1 calc R U C69 C 0.7906(3) 0.19671(19) 0.72089(18) 0.0857(11) Uani 1 1 d . . H69A H 0.7151 0.1704 0.6937 0.103 Uiso 1 1 calc R U H69B H 0.8341 0.2097 0.6891 0.103 Uiso 1 1 calc R U C70 C 0.7822(3) 0.26557(18) 0.78068(18) 0.0804(11) Uani 1 1 d . . H70A H 0.7372 0.2526 0.8117 0.096 Uiso 1 1 calc R U H70B H 0.8576 0.2912 0.8086 0.096 Uiso 1 1 calc R U C71 C 0.2534(3) 0.20046(19) 0.4155(2) 0.0910(12) Uani 1 1 d . . H71A H 0.3003 0.2051 0.4592 0.109 Uiso 1 1 calc R U H71B H 0.1820 0.1669 0.4080 0.109 Uiso 1 1 calc R U C72 C 0.0762(3) 0.19935(18) 0.60652(19) 0.0872(11) Uani 1 1 d . . H72A H 0.1025 0.2242 0.5772 0.105 Uiso 1 1 calc R U H72B H -0.0032 0.1757 0.5869 0.105 Uiso 1 1 calc R U C73 C 0.1965(3) 0.83964(18) 0.67475(18) 0.0814(11) Uani 1 1 d . . H73A H 0.2690 0.8689 0.6764 0.098 Uiso 1 1 calc R U H73B H 0.1952 0.8410 0.7223 0.098 Uiso 1 1 calc R U C74 C -0.0694(3) 0.76527(19) 1.06703(19) 0.0897(12) Uani 1 1 d . . H74A H 0.0069 0.7957 1.0823 0.108 Uiso 1 1 calc R U H74B H -0.0804 0.7423 1.1003 0.108 Uiso 1 1 calc R U C75 C 0.0875(3) 0.25444(18) 0.68053(18) 0.0823(11) Uani 1 1 d . . H75A H 0.0577 0.2307 0.7100 0.099 Uiso 1 1 calc R U H75B H 0.1667 0.2778 0.7012 0.099 Uiso 1 1 calc R U C76 C 0.3517(3) 0.84819(19) 1.08922(19) 0.0905(12) Uani 1 1 d . . H76A H 0.3190 0.8332 1.1236 0.109 Uiso 1 1 calc R U H76B H 0.3983 0.8975 1.1151 0.109 Uiso 1 1 calc R U C77 C 0.4775(3) 0.90734(18) 0.88209(17) 0.0847(11) Uani 1 1 d . . H77A H 0.4197 0.8869 0.9022 0.102 Uiso 1 1 calc R U H77B H 0.5424 0.9354 0.9204 0.102 Uiso 1 1 calc R U C79 C 0.2310(3) 0.27342(18) 0.42437(17) 0.0823(11) Uani 1 1 d . . H79A H 0.3031 0.3084 0.4380 0.099 Uiso 1 1 calc R U H79B H 0.1934 0.2700 0.3786 0.099 Uiso 1 1 calc R U C80 C 0.6317(3) 0.16908(19) 0.49551(18) 0.0924(12) Uani 1 1 d . . H80A H 0.6991 0.1489 0.4960 0.111 Uiso 1 1 calc R U H80B H 0.6020 0.1599 0.4463 0.111 Uiso 1 1 calc R U C81 C -0.0790(3) 0.70709(19) 0.99523(19) 0.0881(11) Uani 1 1 d . . H81A H -0.0670 0.7302 0.9622 0.106 Uiso 1 1 calc R U H81B H -0.1557 0.6774 0.9798 0.106 Uiso 1 1 calc R U C82 C 0.4651(3) 0.0935(2) 0.7004(2) 0.0931(12) Uani 1 1 d . . H82A H 0.5410 0.1055 0.7283 0.112 Uiso 1 1 calc R U H82B H 0.4702 0.1086 0.6611 0.112 Uiso 1 1 calc R U C83 C 0.1135(3) 0.95171(19) 0.7033(2) 0.0964(12) Uani 1 1 d . . H83A H 0.1124 0.9552 0.7515 0.116 Uiso 1 1 calc R U H83B H 0.1859 0.9804 0.7039 0.116 Uiso 1 1 calc R U C84 C -0.1525(3) 0.8136(2) 1.0707(2) 0.1045(13) Uani 1 1 d . . H84A H -0.1450 0.8341 1.0352 0.125 Uiso 1 1 calc R U H84B H -0.2288 0.7839 1.0588 0.125 Uiso 1 1 calc R U C85 C -0.0583(4) 0.7471(2) 0.7686(2) 0.1038(14) Uani 1 1 d . . H85A H -0.1050 0.7471 0.7270 0.125 Uiso 1 1 calc R U H85B H 0.0187 0.7716 0.7718 0.125 Uiso 1 1 calc R U C86 C 0.1371(4) 0.08690(19) 0.5300(2) 0.0964(13) Uani 1 1 d . . H86A H 0.0584 0.0625 0.5085 0.116 Uiso 1 1 calc R U H86B H 0.1650 0.1124 0.5015 0.116 Uiso 1 1 calc R U C87 C 0.4327(3) 0.95776(19) 0.85396(19) 0.0974(12) Uani 1 1 d . . H87A H 0.3679 0.9292 0.8157 0.117 Uiso 1 1 calc R U H87B H 0.4905 0.9772 0.8332 0.117 Uiso 1 1 calc R U C88 C -0.1003(4) 0.7899(2) 0.8340(3) 0.1214(17) Uani 1 1 d D . H88A H -0.0422 0.7978 0.8743 0.146 Uiso 1 1 calc R U H88B H -0.1659 0.7568 0.8359 0.146 Uiso 1 1 calc R U C89 C 0.2591(3) 0.8507(2) 1.0377(2) 0.1038(13) Uani 1 1 d . . H89A H 0.2901 0.8561 0.9982 0.125 Uiso 1 1 calc R U H89B H 0.2045 0.8040 1.0186 0.125 Uiso 1 1 calc R U C90 C 0.8455(3) 0.1472(2) 0.7463(2) 0.1031(13) Uani 1 1 d . . H90A H 0.8488 0.1038 0.7060 0.124 Uiso 1 1 calc R U H90B H 0.9210 0.1725 0.7724 0.124 Uiso 1 1 calc R U H90C H 0.8019 0.1332 0.7769 0.124 Uiso 1 1 calc R U C91 C 0.5446(4) 0.12971(19) 0.5224(2) 0.1119(14) Uani 1 1 d . . H91A H 0.5273 0.0779 0.4927 0.134 Uiso 1 1 calc R U H91B H 0.5741 0.1376 0.5707 0.134 Uiso 1 1 calc R U H91C H 0.4768 0.1485 0.5210 0.134 Uiso 1 1 calc R U C92 C 0.3480(5) 0.3909(4) 0.6849(3) 0.1132(19) Uani 1 1 d . . C93 C 0.2037(4) 0.0302(2) 0.5274(2) 0.1085(14) Uani 1 1 d . . H93A H 0.2823 0.0546 0.5493 0.130 Uiso 1 1 calc R U H93B H 0.1753 0.0042 0.5553 0.130 Uiso 1 1 calc R U C94 C 0.1426(3) 0.14204(19) 0.60362(19) 0.0925(12) Uani 1 1 d . . H94A H 0.2213 0.1662 0.6251 0.111 Uiso 1 1 calc R U H94B H 0.1144 0.1165 0.6320 0.111 Uiso 1 1 calc R U C95 C 0.3963(4) 1.0226(2) 0.9084(2) 0.1149(15) Uani 1 1 d . . H95A H 0.4579 1.0481 0.9494 0.138 Uiso 1 1 calc R U H95B H 0.3833 1.0570 0.8870 0.138 Uiso 1 1 calc R U C96 C 0.4206(3) 0.0118(2) 0.6708(2) 0.1012(13) Uani 1 1 d . . H96A H 0.4704 -0.0127 0.6417 0.121 Uiso 1 1 calc R U H96B H 0.4169 -0.0037 0.7094 0.121 Uiso 1 1 calc R U H96C H 0.3461 -0.0006 0.6422 0.121 Uiso 1 1 calc R U C98 C 0.0221(4) 0.9835(2) 0.6818(2) 0.1164(15) Uani 1 1 d . . H98A H 0.0326 1.0339 0.7146 0.140 Uiso 1 1 calc R U H98B H 0.0238 0.9812 0.6345 0.140 Uiso 1 1 calc R U H98C H -0.0498 0.9561 0.6821 0.140 Uiso 1 1 calc R U C99 C 0.3104(4) 0.1689(2) 0.3554(2) 0.1149(16) Uani 1 1 d . . H99A H 0.3844 0.2005 0.3646 0.138 Uiso 1 1 calc R U H99B H 0.2664 0.1676 0.3122 0.138 Uiso 1 1 calc R U C100 C 0.3348(5) 0.0490(2) 0.2776(2) 0.157(2) Uani 1 1 d . . H10A H 0.3434 0.0020 0.2767 0.189 Uiso 1 1 calc R U H10B H 0.2682 0.0426 0.2439 0.189 Uiso 1 1 calc R U H10C H 0.4003 0.0713 0.2651 0.189 Uiso 1 1 calc R U C101 C 0.3007(4) 0.5071(3) 0.7564(3) 0.1244(17) Uani 1 1 d . . H10D H 0.3533 0.5108 0.7975 0.149 Uiso 1 1 calc R U H10E H 0.2268 0.4822 0.7583 0.149 Uiso 1 1 calc R U C102 C 0.3246(5) 0.0929(3) 0.3435(2) 0.148(2) Uani 1 1 d . . H10Y H 0.3914 0.0970 0.3769 0.177 Uiso 1 1 calc R U H10Z H 0.2599 0.0685 0.3557 0.177 Uiso 1 1 calc R U C103 C -0.1362(4) 0.8746(2) 1.1419(2) 0.1309(16) Uani 1 1 d . . H10F H -0.1916 0.9038 1.1412 0.157 Uiso 1 1 calc R U H10G H -0.1452 0.8547 1.1771 0.157 Uiso 1 1 calc R U H10H H -0.0614 0.9049 1.1535 0.157 Uiso 1 1 calc R U C104 C 0.1991(4) -0.0239(2) 0.4539(2) 0.1226(16) Uani 1 1 d . . H10I H 0.2436 -0.0589 0.4558 0.147 Uiso 1 1 calc R U H10J H 0.1218 -0.0492 0.4322 0.147 Uiso 1 1 calc R U H10K H 0.2289 0.0012 0.4262 0.147 Uiso 1 1 calc R U C105 C 0.2932(4) 0.5803(3) 0.7659(2) 0.1159(15) Uani 1 1 d . . H10L H 0.3678 0.6057 0.7658 0.139 Uiso 1 1 calc R U H10M H 0.2429 0.5767 0.7239 0.139 Uiso 1 1 calc R U C106 C 0.2979(4) 1.0022(3) 0.9321(3) 0.156(2) Uani 1 1 d . . H10N H 0.2801 1.0454 0.9659 0.188 Uiso 1 1 calc R U H10O H 0.2359 0.9781 0.8920 0.188 Uiso 1 1 calc R U H10P H 0.3106 0.9692 0.9545 0.188 Uiso 1 1 calc R U C107 C 0.1023(4) 0.9083(2) 1.0146(3) 0.1441(18) Uani 1 1 d . . H10Q H 0.0661 0.9481 1.0365 0.173 Uiso 1 1 calc R U H10R H 0.1299 0.9130 0.9744 0.173 Uiso 1 1 calc R U H10S H 0.0485 0.8623 0.9987 0.173 Uiso 1 1 calc R U C108 C 0.1992(4) 0.9104(2) 1.0676(3) 0.1253(16) Uani 1 1 d . . H10T H 0.2524 0.9574 1.0842 0.150 Uiso 1 1 calc R U H10U H 0.1711 0.9067 1.1086 0.150 Uiso 1 1 calc R U C109 C -0.0683(6) 0.8977(3) 0.8299(3) 0.195(3) Uani 1 1 d . . H10V H -0.0863 0.9449 0.8391 0.234 Uiso 1 1 calc R U H10W H 0.0073 0.9044 0.8547 0.234 Uiso 1 1 calc R U H10X H -0.0730 0.8716 0.7794 0.234 Uiso 1 1 calc R U C110 C 0.3321(6) 0.4630(3) 0.6980(3) 0.198(3) Uani 1 1 d . . H11A H 0.4031 0.4903 0.6950 0.238 Uiso 1 1 calc R U H11B H 0.2766 0.4581 0.6576 0.238 Uiso 1 1 calc R U C111 C 0.5203(3) 0.60142(19) 0.63778(16) 0.0659(9) Uani 1 1 d . . C112 C 0.2450(4) 0.6963(3) 0.8331(3) 0.1114(17) Uani 1 1 d . . C115 C -0.1341(6) 0.8631(3) 0.8503(4) 0.278(6) Uani 1 1 d D . H11C H -0.2109 0.8557 0.8255 0.333 Uiso 1 1 calc R U H11D H -0.1303 0.8887 0.9012 0.333 Uiso 1 1 calc R U C311 C 0.2564(5) 0.6265(4) 0.8262(3) 0.170(2) Uani 1 1 d . . H31A H 0.1833 0.6003 0.8278 0.204 Uiso 1 1 calc R U H31B H 0.3089 0.6323 0.8683 0.204 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 0.0858(18) 0.0659(15) 0.0555(13) 0.0235(12) 0.0116(12) 0.0175(13) O2 0.0841(18) 0.0809(17) 0.0630(14) 0.0285(13) 0.0219(13) 0.0218(15) O3 0.0916(18) 0.0810(17) 0.0594(14) 0.0325(13) 0.0220(13) 0.0271(14) O4 0.0966(19) 0.0718(16) 0.0584(14) 0.0258(13) 0.0212(13) 0.0175(14) O5 0.0959(19) 0.0674(16) 0.0631(14) 0.0252(13) 0.0067(13) 0.0190(14) O6 0.0820(18) 0.0800(17) 0.0648(15) 0.0260(13) 0.0107(13) 0.0206(14) O7 0.0889(19) 0.0748(17) 0.0776(16) 0.0349(14) 0.0158(14) 0.0175(14) O8 0.0798(18) 0.0803(17) 0.0623(14) 0.0319(13) 0.0205(13) 0.0187(14) O9 0.104(2) 0.0680(16) 0.0703(16) 0.0285(14) 0.0064(14) 0.0171(14) O10 0.116(2) 0.0708(16) 0.0726(16) 0.0349(14) 0.0246(15) 0.0253(15) N78 0.127(4) 0.145(4) 0.125(3) 0.053(4) 0.020(3) -0.014(3) N97 0.143(4) 0.156(4) 0.123(4) 0.078(4) 0.034(3) 0.017(4) C11 0.076(3) 0.092(3) 0.056(2) 0.038(2) 0.0191(19) 0.026(2) C12 0.065(3) 0.089(3) 0.052(2) 0.035(2) 0.0170(18) 0.020(2) C13 0.071(3) 0.071(3) 0.051(2) 0.0250(18) 0.0161(19) 0.016(2) C15 0.072(3) 0.076(2) 0.0511(19) 0.0295(18) 0.0132(18) 0.0140(19) C16 0.076(3) 0.069(2) 0.0487(19) 0.0247(18) 0.0152(19) 0.018(2) C17 0.090(3) 0.067(2) 0.060(2) 0.029(2) 0.020(2) 0.024(2) C18 0.076(3) 0.075(2) 0.055(2) 0.0326(19) 0.0141(18) 0.015(2) C19 0.084(3) 0.061(2) 0.058(2) 0.0220(19) 0.008(2) 0.007(2) C20 0.087(3) 0.065(2) 0.051(2) 0.0211(18) 0.012(2) 0.013(2) C21 0.068(3) 0.062(2) 0.064(2) 0.0254(19) 0.0148(19) 0.0073(19) C22 0.067(3) 0.081(3) 0.051(2) 0.0330(19) 0.0125(18) 0.017(2) C23 0.087(3) 0.067(2) 0.058(2) 0.0287(19) 0.022(2) 0.023(2) C24 0.074(2) 0.072(2) 0.0469(19) 0.0217(17) 0.0116(17) 0.0093(19) C25 0.079(3) 0.074(3) 0.058(2) 0.033(2) -0.0040(19) 0.009(2) C26 0.079(3) 0.080(3) 0.051(2) 0.0295(19) 0.0144(19) 0.022(2) C27 0.077(3) 0.080(2) 0.062(2) 0.0350(19) 0.0122(19) 0.014(2) C28 0.088(3) 0.071(2) 0.050(2) 0.0258(18) 0.013(2) 0.009(2) C29 0.083(3) 0.062(2) 0.063(2) 0.0288(19) 0.017(2) 0.013(2) C30 0.084(3) 0.076(2) 0.060(2) 0.0302(19) 0.008(2) 0.012(2) C31 0.076(3) 0.067(2) 0.0494(19) 0.0235(18) 0.0091(18) 0.0072(19) C32 0.080(3) 0.075(3) 0.059(2) 0.025(2) 0.001(2) 0.017(2) C33 0.091(3) 0.066(2) 0.064(2) 0.020(2) 0.014(2) 0.015(2) C34 0.076(3) 0.074(3) 0.061(2) 0.030(2) -0.001(2) 0.010(2) C35 0.088(3) 0.073(2) 0.061(2) 0.0292(19) 0.015(2) 0.017(2) C36 0.084(3) 0.061(2) 0.053(2) 0.0241(18) 0.011(2) 0.013(2) C37 0.074(3) 0.091(3) 0.053(2) 0.0313(19) 0.0128(18) 0.020(2) C38 0.073(3) 0.072(2) 0.076(2) 0.037(2) 0.010(2) 0.010(2) C39 0.087(3) 0.066(2) 0.057(2) 0.0258(18) 0.0113(19) 0.020(2) C40 0.079(3) 0.074(2) 0.058(2) 0.0276(18) 0.0211(18) 0.018(2) C41 0.078(3) 0.086(3) 0.060(2) 0.034(2) 0.0172(19) 0.019(2) C42 0.072(3) 0.073(3) 0.058(2) 0.028(2) 0.0032(19) 0.011(2) C43 0.071(3) 0.067(2) 0.069(2) 0.031(2) 0.011(2) 0.006(2) C44 0.075(3) 0.080(2) 0.054(2) 0.0325(18) 0.0111(19) 0.0114(19) C45 0.084(3) 0.084(3) 0.060(2) 0.030(2) 0.023(2) 0.026(2) C46 0.083(3) 0.089(3) 0.069(2) 0.033(2) 0.023(2) 0.026(2) C47 0.072(3) 0.071(2) 0.062(2) 0.027(2) 0.014(2) 0.010(2) C48 0.079(3) 0.081(3) 0.067(2) 0.037(2) 0.0218(19) 0.018(2) C49 0.098(3) 0.080(3) 0.062(2) 0.026(2) 0.022(2) 0.024(2) C50 0.086(3) 0.071(2) 0.059(2) 0.026(2) 0.005(2) 0.014(2) C51 0.074(3) 0.076(3) 0.074(2) 0.042(2) 0.014(2) 0.012(2) C52 0.084(3) 0.071(2) 0.063(2) 0.031(2) 0.004(2) 0.010(2) C53 0.081(3) 0.080(2) 0.059(2) 0.028(2) 0.0206(19) 0.022(2) C54 0.087(3) 0.070(2) 0.072(2) 0.029(2) 0.015(2) 0.012(2) C55 0.099(3) 0.069(2) 0.063(2) 0.027(2) 0.008(2) 0.015(2) C56 0.076(3) 0.077(2) 0.067(2) 0.0329(19) 0.003(2) 0.0052(19) C57 0.100(3) 0.074(3) 0.067(2) 0.029(2) 0.012(2) 0.026(2) C58 0.098(3) 0.071(2) 0.055(2) 0.0192(19) 0.019(2) 0.018(2) C59 0.089(3) 0.074(3) 0.074(2) 0.031(2) 0.012(2) 0.021(2) C60 0.095(3) 0.081(3) 0.073(2) 0.032(2) 0.020(2) 0.018(2) C61 0.074(3) 0.075(3) 0.086(3) 0.031(2) 0.009(2) 0.013(2) C62 0.088(3) 0.080(3) 0.080(3) 0.033(2) 0.014(2) 0.022(2) C63 0.089(3) 0.085(3) 0.075(2) 0.038(2) 0.020(2) 0.030(2) C64 0.086(3) 0.081(3) 0.070(2) 0.036(2) 0.019(2) 0.022(2) C65 0.092(3) 0.071(2) 0.075(2) 0.035(2) 0.004(2) 0.010(2) C66 0.097(3) 0.069(2) 0.060(2) 0.0219(19) 0.016(2) 0.011(2) C67 0.098(3) 0.070(2) 0.078(3) 0.037(2) 0.015(2) 0.019(2) C68 0.095(3) 0.071(3) 0.078(3) 0.023(2) 0.015(2) 0.020(2) C69 0.098(3) 0.094(3) 0.078(3) 0.042(2) 0.030(2) 0.029(2) C70 0.095(3) 0.091(3) 0.073(2) 0.043(2) 0.030(2) 0.030(2) C71 0.100(3) 0.075(3) 0.089(3) 0.030(2) -0.002(2) 0.018(2) C72 0.108(3) 0.073(3) 0.078(3) 0.035(2) 0.006(2) 0.012(2) C73 0.091(3) 0.071(3) 0.075(2) 0.020(2) 0.019(2) 0.018(2) C74 0.107(3) 0.073(3) 0.080(3) 0.022(2) 0.016(2) 0.015(2) C75 0.105(3) 0.071(2) 0.074(3) 0.033(2) 0.016(2) 0.021(2) C76 0.110(3) 0.084(3) 0.078(3) 0.031(2) 0.024(3) 0.022(2) C77 0.112(3) 0.071(2) 0.065(2) 0.023(2) 0.019(2) 0.013(2) C79 0.109(3) 0.071(2) 0.064(2) 0.0250(19) 0.012(2) 0.019(2) C80 0.128(4) 0.072(3) 0.074(2) 0.027(2) 0.017(2) 0.021(2) C81 0.106(3) 0.078(3) 0.078(3) 0.028(2) 0.016(2) 0.021(2) C82 0.111(3) 0.088(3) 0.088(3) 0.036(2) 0.029(3) 0.036(3) C83 0.094(3) 0.077(3) 0.098(3) 0.012(2) 0.017(3) 0.022(2) C84 0.119(4) 0.081(3) 0.103(3) 0.019(3) 0.033(3) 0.030(3) C85 0.147(4) 0.073(3) 0.073(3) 0.024(2) -0.015(3) 0.012(3) C86 0.134(4) 0.076(3) 0.087(3) 0.038(2) 0.024(3) 0.032(3) C87 0.113(3) 0.080(3) 0.075(3) 0.012(2) 0.000(2) 0.018(2) C88 0.129(4) 0.069(3) 0.168(5) 0.050(3) 0.023(4) 0.025(3) C89 0.098(4) 0.097(3) 0.107(3) 0.036(3) 0.010(3) 0.018(3) C90 0.128(4) 0.108(3) 0.098(3) 0.055(3) 0.039(3) 0.049(3) C91 0.163(4) 0.079(3) 0.095(3) 0.044(2) 0.014(3) 0.016(3) C92 0.118(4) 0.140(5) 0.073(3) 0.052(4) 0.013(3) -0.018(4) C93 0.144(4) 0.093(3) 0.098(3) 0.040(3) 0.026(3) 0.047(3) C94 0.121(4) 0.078(3) 0.078(3) 0.033(2) 0.013(2) 0.025(2) C95 0.131(4) 0.092(3) 0.091(3) 0.006(3) 0.039(3) 0.002(3) C96 0.123(4) 0.095(3) 0.095(3) 0.038(3) 0.029(3) 0.043(3) C98 0.143(4) 0.093(3) 0.108(3) 0.029(3) 0.022(3) 0.042(3) C99 0.174(5) 0.092(3) 0.073(3) 0.018(2) 0.009(3) 0.063(3) C100 0.277(7) 0.111(4) 0.093(4) 0.037(3) 0.028(4) 0.085(4) C101 0.128(4) 0.153(5) 0.117(4) 0.085(4) 0.028(3) 0.021(4) C102 0.218(6) 0.127(4) 0.100(4) 0.030(3) 0.011(4) 0.100(4) C103 0.145(4) 0.092(3) 0.124(4) 0.010(3) 0.031(3) 0.021(3) C104 0.170(5) 0.102(3) 0.114(4) 0.044(3) 0.042(3) 0.068(3) C105 0.118(4) 0.133(4) 0.087(3) 0.048(3) 0.007(3) -0.002(3) C106 0.147(5) 0.164(5) 0.134(4) 0.032(4) 0.050(4) 0.022(4) C107 0.118(4) 0.155(5) 0.156(5) 0.079(4) -0.019(4) 0.013(3) C108 0.128(4) 0.116(4) 0.139(4) 0.064(3) 0.010(4) 0.029(3) C109 0.240(8) 0.209(6) 0.112(4) 0.028(5) -0.010(5) 0.110(6) C110 0.339(10) 0.133(5) 0.157(6) 0.066(5) 0.140(6) 0.059(6) C111 0.089(3) 0.064(2) 0.052(2) 0.0270(18) 0.020(2) 0.020(2) C112 0.101(4) 0.125(5) 0.104(4) 0.053(4) 0.013(3) 0.003(4) C115 0.176(7) 0.417(14) 0.300(10) 0.308(11) -0.078(6) -0.092(8) C311 0.236(7) 0.183(6) 0.161(6) 0.113(5) 0.102(5) 0.081(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; O O 0.0492 0.0322 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; C C 0.0181 0.0091 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0311 0.0180 ; International Tables for Crystallography (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 C23 O1 C39 117.8(3) C13 O2 C49 118.7(3) C18 O3 C53 118.8(2) C29 O4 C58 118.0(2) C17 O5 C33 119.0(3) C47 O6 C62 118.2(3) C42 O7 C65 117.7(3) C16 O8 C45 117.7(3) C19 O9 C75 117.7(3) C32 O10 C67 119.0(3) C22 C11 C13 120.5(3) C22 C11 H11 119.7 C13 C11 H11 119.7 C13 C12 C26 119.1(3) C13 C12 C37 121.5(3) C26 C12 C37 119.3(3) C12 C13 O2 116.4(3) C12 C13 C11 120.7(3) O2 C13 C11 122.8(3) C18 C15 C24 118.6(3) C18 C15 C37 121.5(3) C24 C15 C37 119.8(3) C22 C16 O8 116.1(3) C22 C16 C26 121.5(3) O8 C16 C26 122.4(3) C36 C17 O5 115.4(4) C36 C17 C28 120.9(3) O5 C17 C28 123.7(3) C15 C18 O3 116.0(3) C15 C18 C40 120.5(3) O3 C18 C40 123.4(3) O9 C19 C51 123.2(3) O9 C19 C43 115.9(3) C51 C19 C43 120.8(3) C36 C20 C23 120.6(3) C36 C20 H20 119.7 C23 C20 H20 119.7 C47 C21 C51 118.4(3) C47 C21 C27 121.0(3) C51 C21 C27 120.5(3) C16 C22 C11 118.3(3) C16 C22 C27 120.8(3) C11 C22 C27 120.7(3) O1 C23 C111 116.8(4) O1 C23 C20 122.5(3) C111 C23 C20 120.7(3) C15 C24 C29 120.8(3) C15 C24 H24 119.6 C29 C24 H24 119.6 C50 C25 C32 119.2(3) C50 C25 C30 119.5(3) C32 C25 C30 121.1(3) C12 C26 C16 119.7(3) C12 C26 H26 120.1 C16 C26 H26 120.1 C21 C27 C22 111.1(3) C21 C27 H27A 109.4 C22 C27 H27A 109.4 C21 C27 H27B 109.4 C22 C27 H27B 109.4 H27A C27 H27B 108.0 C111 C28 C17 120.1(3) C111 C28 H28 119.9 C17 C28 H28 119.9 O4 C29 C31 116.6(3) O4 C29 C24 123.0(3) C31 C29 C24 120.4(3) C36 C30 C25 109.3(3) C36 C30 H30A 109.8 C25 C30 H30A 109.8 C36 C30 H30B 109.8 C25 C30 H30B 109.8 H30A C30 H30B 108.3 C40 C31 C29 118.6(3) C40 C31 C44 120.8(3) C29 C31 C44 120.5(3) C25 C32 C52 119.9(4) C25 C32 O10 116.0(3) C52 C32 O10 124.0(3) O5 C33 C59 107.3(3) O5 C33 H33A 110.2 C59 C33 H33A 110.2 O5 C33 H33B 110.2 C59 C33 H33B 110.2 H33A C33 H33B 108.5 C52 C34 C42 118.6(3) C52 C34 C56 121.0(3) C42 C34 C56 120.3(3) C39 C35 C55 111.9(3) C39 C35 H35A 109.2 C55 C35 H35A 109.2 C39 C35 H35B 109.2 C55 C35 H35B 109.2 H35A C35 H35B 107.9 C20 C36 C17 118.6(4) C20 C36 C30 119.5(3) C17 C36 C30 121.7(3) C12 C37 C15 110.6(3) C12 C37 H37A 109.5 C15 C37 H37A 109.5 C12 C37 H37B 109.5 C15 C37 H37B 109.5 H37A C37 H37B 108.1 C47 C38 C43 121.5(3) C47 C38 H38 119.3 C43 C38 H38 119.3 O1 C39 C35 110.1(3) O1 C39 H39A 109.6 C35 C39 H39A 109.6 O1 C39 H39B 109.6 C35 C39 H39B 109.6 H39A C39 H39B 108.2 C31 C40 C18 120.8(3) C31 C40 H40 119.6 C18 C40 H40 119.6 C53 C41 C48 111.7(3) C53 C41 H41A 109.3 C48 C41 H41A 109.3 C53 C41 H41B 109.3 C48 C41 H41B 109.3 H41A C41 H41B 107.9 O7 C42 C50 122.5(3) O7 C42 C34 117.1(3) C50 C42 C34 120.4(4) C19 C43 C38 117.7(3) C19 C43 C56 121.1(3) C38 C43 C56 121.2(3) C111 C44 C31 112.9(3) C111 C44 H44A 109.0 C31 C44 H44A 109.0 C111 C44 H44B 109.0 C31 C44 H44B 109.0 H44A C44 H44B 107.8 O8 C45 C64 109.2(3) O8 C45 H45A 109.8 C64 C45 H45A 109.8 O8 C45 H45B 109.8 C64 C45 H45B 109.8 H45A C45 H45B 108.3 C64 C46 C63 114.1(3) C64 C46 H46A 108.7 C63 C46 H46A 108.7 C64 C46 H46B 108.7 C63 C46 H46B 108.7 H46A C46 H46B 107.6 C21 C47 O6 116.6(3) C21 C47 C38 120.6(3) O6 C47 C38 122.9(3) C70 C48 C41 113.8(3) C70 C48 H48A 108.8 C41 C48 H48A 108.8 C70 C48 H48B 108.8 C41 C48 H48B 108.8 H48A C48 H48B 107.7 O2 C49 C60 107.1(3) O2 C49 H49A 110.3 C60 C49 H49A 110.3 O2 C49 H49B 110.3 C60 C49 H49B 110.3 H49A C49 H49B 108.5 C25 C50 C42 120.7(3) C25 C50 H50 119.6 C42 C50 H50 119.6 C19 C51 C21 121.0(3) C19 C51 H51 119.5 C21 C51 H51 119.5 C34 C52 C32 121.1(3) C34 C52 H52 119.5 C32 C52 H52 119.5 O3 C53 C41 108.9(3) O3 C53 H53A 109.9 C41 C53 H53A 109.9 O3 C53 H53B 109.9 C41 C53 H53B 109.9 H53A C53 H53B 108.3 C62 C54 C81 111.6(3) C62 C54 H54A 109.3 C81 C54 H54A 109.3 C62 C54 H54B 109.3 C81 C54 H54B 109.3 H54A C54 H54B 108.0 C57 C55 C35 113.5(3) C57 C55 H55A 108.9 C35 C55 H55A 108.9 C57 C55 H55B 108.9 C35 C55 H55B 108.9 H55A C55 H55B 107.7 C43 C56 C34 112.6(3) C43 C56 H56A 109.1 C34 C56 H56A 109.1 C43 C56 H56B 109.1 C34 C56 H56B 109.1 H56A C56 H56B 107.8 C55 C57 C80 114.6(3) C55 C57 H57A 108.6 C80 C57 H57A 108.6 C55 C57 H57B 108.6 C80 C57 H57B 108.6 H57A C57 H57B 107.6 O4 C58 C66 108.2(3) O4 C58 H58A 110.1 C66 C58 H58A 110.1 O4 C58 H58B 110.1 C66 C58 H58B 110.1 H58A C58 H58B 108.4 C73 C59 C33 113.2(3) C73 C59 H59A 108.9 C33 C59 H59A 108.9 C73 C59 H59B 108.9 C33 C59 H59B 108.9 H59A C59 H59B 107.7 C49 C60 C76 113.6(3) C49 C60 H60A 108.8 C76 C60 H60A 108.8 C49 C60 H60B 108.8 C76 C60 H60B 108.8 H60A C60 H60B 107.7 C85 C61 C65 112.5(3) C85 C61 H61A 109.1 C65 C61 H61A 109.1 C85 C61 H61B 109.1 C65 C61 H61B 109.1 H61A C61 H61B 107.8 O6 C62 C54 109.2(3) O6 C62 H62A 109.8 C54 C62 H62A 109.8 O6 C62 H62B 109.8 C54 C62 H62B 109.8 H62A C62 H62B 108.3 C82 C63 C46 112.4(3) C82 C63 H63A 109.1 C46 C63 H63A 109.1 C82 C63 H63B 109.1 C46 C63 H63B 109.1 H63A C63 H63B 107.8 C45 C64 C46 111.7(3) C45 C64 H64A 109.3 C46 C64 H64A 109.3 C45 C64 H64B 109.3 C46 C64 H64B 109.3 H64A C64 H64B 107.9 O7 C65 C61 108.1(3) O7 C65 H65A 110.1 C61 C65 H65A 110.1 O7 C65 H65B 110.1 C61 C65 H65B 110.1 H65A C65 H65B 108.4 C58 C66 C77 112.4(3) C58 C66 H66A 109.1 C77 C66 H66A 109.1 C58 C66 H66B 109.1 C77 C66 H66B 109.1 H66A C66 H66B 107.9 O10 C67 C79 106.6(3) O10 C67 H67A 110.4 C79 C67 H67A 110.4 O10 C67 H67B 110.4 C79 C67 H67B 110.4 H67A C67 H67B 108.6 C83 C68 C73 114.8(3) C83 C68 H68A 108.6 C73 C68 H68A 108.6 C83 C68 H68B 108.6 C73 C68 H68B 108.6 H68A C68 H68B 107.5 C90 C69 C70 112.8(3) C90 C69 H69A 109.0 C70 C69 H69A 109.0 C90 C69 H69B 109.0 C70 C69 H69B 109.0 H69A C69 H69B 107.8 C48 C70 C69 113.1(3) C48 C70 H70A 109.0 C69 C70 H70A 109.0 C48 C70 H70B 109.0 C69 C70 H70B 109.0 H70A C70 H70B 107.8 C99 C71 C79 113.1(3) C99 C71 H71A 109.0 C79 C71 H71A 109.0 C99 C71 H71B 109.0 C79 C71 H71B 109.0 H71A C71 H71B 107.8 C75 C72 C94 111.9(3) C75 C72 H72A 109.2 C94 C72 H72A 109.2 C75 C72 H72B 109.2 C94 C72 H72B 109.2 H72A C72 H72B 107.9 C59 C73 C68 113.9(3) C59 C73 H73A 108.8 C68 C73 H73A 108.8 C59 C73 H73B 108.8 C68 C73 H73B 108.8 H73A C73 H73B 107.7 C81 C74 C84 113.9(3) C81 C74 H74A 108.8 C84 C74 H74A 108.8 C81 C74 H74B 108.8 C84 C74 H74B 108.8 H74A C74 H74B 107.7 O9 C75 C72 107.8(3) O9 C75 H75A 110.1 C72 C75 H75A 110.1 O9 C75 H75B 110.1 C72 C75 H75B 110.1 H75A C75 H75B 108.5 C89 C76 C60 114.5(3) C89 C76 H76A 108.6 C60 C76 H76A 108.6 C89 C76 H76B 108.6 C60 C76 H76B 108.6 H76A C76 H76B 107.6 C87 C77 C66 113.4(3) C87 C77 H77A 108.9 C66 C77 H77A 108.9 C87 C77 H77B 108.9 C66 C77 H77B 108.9 H77A C77 H77B 107.7 C67 C79 C71 114.6(3) C67 C79 H79A 108.6 C71 C79 H79A 108.6 C67 C79 H79B 108.6 C71 C79 H79B 108.6 H79A C79 H79B 107.6 C57 C80 C91 113.3(3) C57 C80 H80A 108.9 C91 C80 H80A 108.9 C57 C80 H80B 108.9 C91 C80 H80B 108.9 H80A C80 H80B 107.7 C74 C81 C54 114.9(3) C74 C81 H81A 108.6 C54 C81 H81A 108.6 C74 C81 H81B 108.6 C54 C81 H81B 108.6 H81A C81 H81B 107.5 C63 C82 C96 112.6(3) C63 C82 H82A 109.1 C96 C82 H82A 109.1 C63 C82 H82B 109.1 C96 C82 H82B 109.1 H82A C82 H82B 107.8 C98 C83 C68 113.0(3) C98 C83 H83A 109.0 C68 C83 H83A 109.0 C98 C83 H83B 109.0 C68 C83 H83B 109.0 H83A C83 H83B 107.8 C103 C84 C74 113.0(4) C103 C84 H84A 109.0 C74 C84 H84A 109.0 C103 C84 H84B 109.0 C74 C84 H84B 109.0 H84A C84 H84B 107.8 C61 C85 C88 113.6(3) C61 C85 H85A 108.8 C88 C85 H85A 108.8 C61 C85 H85B 108.8 C88 C85 H85B 108.8 H85A C85 H85B 107.7 C93 C86 C94 113.7(3) C93 C86 H86A 108.8 C94 C86 H86A 108.8 C93 C86 H86B 108.8 C94 C86 H86B 108.8 H86A C86 H86B 107.7 C77 C87 C95 115.9(3) C77 C87 H87A 108.3 C95 C87 H87A 108.3 C77 C87 H87B 108.3 C95 C87 H87B 108.3 H87A C87 H87B 107.4 C85 C88 C115 125.9(4) C85 C88 H88A 105.8 C115 C88 H88A 105.8 C85 C88 H88B 105.8 C115 C88 H88B 105.8 H88A C88 H88B 106.2 C108 C89 C76 114.6(4) C108 C89 H89A 108.6 C76 C89 H89A 108.6 C108 C89 H89B 108.6 C76 C89 H89B 108.6 H89A C89 H89B 107.6 C69 C90 H90A 109.5 C69 C90 H90B 109.5 H90A C90 H90B 109.5 C69 C90 H90C 109.5 H90A C90 H90C 109.5 H90B C90 H90C 109.5 C80 C91 H91A 109.5 C80 C91 H91B 109.5 H91A C91 H91B 109.5 C80 C91 H91C 109.5 H91A C91 H91C 109.5 H91B C91 H91C 109.5 N97 C92 C110 176.7(7) C104 C93 C86 113.5(3) C104 C93 H93A 108.9 C86 C93 H93A 108.9 C104 C93 H93B 108.9 C86 C93 H93B 108.9 H93A C93 H93B 107.7 C86 C94 C72 113.9(3) C86 C94 H94A 108.8 C72 C94 H94A 108.8 C86 C94 H94B 108.8 C72 C94 H94B 108.8 H94A C94 H94B 107.7 C106 C95 C87 113.9(4) C106 C95 H95A 108.8 C87 C95 H95A 108.8 C106 C95 H95B 108.8 C87 C95 H95B 108.8 H95A C95 H95B 107.7 C82 C96 H96A 109.5 C82 C96 H96B 109.5 H96A C96 H96B 109.5 C82 C96 H96C 109.5 H96A C96 H96C 109.5 H96B C96 H96C 109.5 C83 C98 H98A 109.5 C83 C98 H98B 109.5 H98A C98 H98B 109.5 C83 C98 H98C 109.5 H98A C98 H98C 109.5 H98B C98 H98C 109.5 C71 C99 C102 112.6(4) C71 C99 H99A 109.1 C102 C99 H99A 109.1 C71 C99 H99B 109.1 C102 C99 H99B 109.1 H99A C99 H99B 107.8 C102 C100 H10A 109.5 C102 C100 H10B 109.5 H10A C100 H10B 109.5 C102 C100 H10C 109.5 H10A C100 H10C 109.5 H10B C100 H10C 109.5 C110 C101 C105 120.3(5) C110 C101 H10D 107.3 C105 C101 H10D 107.3 C110 C101 H10E 107.3 C105 C101 H10E 107.3 H10D C101 H10E 106.9 C100 C102 C99 117.2(4) C100 C102 H10Y 108.0 C99 C102 H10Y 108.0 C100 C102 H10Z 108.0 C99 C102 H10Z 108.0 H10Y C102 H10Z 107.2 C84 C103 H10F 109.5 C84 C103 H10G 109.5 H10F C103 H10G 109.5 C84 C103 H10H 109.5 H10F C103 H10H 109.5 H10G C103 H10H 109.5 C93 C104 H10I 109.5 C93 C104 H10J 109.5 H10I C104 H10J 109.5 C93 C104 H10K 109.5 H10I C104 H10K 109.5 H10J C104 H10K 109.5 C311 C105 C101 120.7(5) C311 C105 H10L 107.1 C101 C105 H10L 107.1 C311 C105 H10M 107.1 C101 C105 H10M 107.1 H10L C105 H10M 106.8 C95 C106 H10N 109.5 C95 C106 H10O 109.5 H10N C106 H10O 109.5 C95 C106 H10P 109.5 H10N C106 H10P 109.5 H10O C106 H10P 109.5 C108 C107 H10Q 109.5 C108 C107 H10R 109.5 H10Q C107 H10R 109.5 C108 C107 H10S 109.5 H10Q C107 H10S 109.5 H10R C107 H10S 109.5 C89 C108 C107 112.6(4) C89 C108 H10T 109.1 C107 C108 H10T 109.1 C89 C108 H10U 109.1 C107 C108 H10U 109.1 H10T C108 H10U 107.8 C115 C109 H10V 109.5 C115 C109 H10W 109.5 H10V C109 H10W 109.5 C115 C109 H10X 109.5 H10V C109 H10X 109.5 H10W C109 H10X 109.5 C101 C110 C92 124.9(5) C101 C110 H11A 106.1 C92 C110 H11A 106.1 C101 C110 H11B 106.1 C92 C110 H11B 106.1 H11A C110 H11B 106.3 C23 C111 C28 119.0(4) C23 C111 C44 121.1(3) C28 C111 C44 119.9(3) N78 C112 C311 175.9(6) C109 C115 C88 106.3(5) C109 C115 H11C 110.5 C88 C115 H11C 110.5 C109 C115 H11D 110.5 C88 C115 H11D 110.5 H11C C115 H11D 108.7 C112 C311 C105 120.0(5) C112 C311 H31A 107.3 C105 C311 H31A 107.3 C112 C311 H31B 107.3 C105 C311 H31B 107.3 H31A C311 H31B 106.9 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C23 1.383(4) O1 C39 1.427(3) O2 C13 1.392(4) O2 C49 1.418(3) O3 C18 1.387(3) O3 C53 1.429(3) O4 C29 1.386(3) O4 C58 1.427(3) O5 C17 1.396(4) O5 C33 1.425(3) O6 C47 1.390(4) O6 C62 1.424(4) O7 C42 1.381(4) O7 C65 1.433(3) O8 C16 1.392(4) O8 C45 1.428(3) O9 C19 1.384(4) O9 C75 1.430(3) O10 C32 1.391(4) O10 C67 1.416(3) N78 C112 1.137(5) N97 C92 1.119(6) C11 C22 1.389(4) C11 C13 1.395(4) C11 H11 0.9500 C12 C13 1.375(4) C12 C26 1.391(4) C12 C37 1.517(4) C15 C18 1.382(4) C15 C24 1.386(4) C15 C37 1.520(4) C16 C22 1.378(4) C16 C26 1.393(4) C17 C36 1.388(4) C17 C28 1.403(4) C18 C40 1.398(4) C19 C51 1.389(4) C19 C43 1.392(4) C20 C36 1.385(4) C20 C23 1.400(4) C20 H20 0.9500 C21 C47 1.381(4) C21 C51 1.393(4) C21 C27 1.517(4) C22 C27 1.519(4) C23 C111 1.384(4) C24 C29 1.397(4) C24 H24 0.9500 C25 C50 1.385(4) C25 C32 1.387(4) C25 C30 1.535(4) C26 H26 0.9500 C27 H27A 0.9900 C27 H27B 0.9900 C28 C111 1.386(4) C28 H28 0.9500 C29 C31 1.387(4) C30 C36 1.513(4) C30 H30A 0.9900 C30 H30B 0.9900 C31 C40 1.383(4) C31 C44 1.526(4) C32 C52 1.388(4) C33 C59 1.502(4) C33 H33A 0.9900 C33 H33B 0.9900 C34 C52 1.388(4) C34 C42 1.389(4) C34 C56 1.522(4) C35 C39 1.499(4) C35 C55 1.521(4) C35 H35A 0.9900 C35 H35B 0.9900 C37 H37A 0.9900 C37 H37B 0.9900 C38 C47 1.391(4) C38 C43 1.393(4) C38 H38 0.9500 C39 H39A 0.9900 C39 H39B 0.9900 C40 H40 0.9500 C41 C53 1.512(4) C41 C48 1.519(4) C41 H41A 0.9900 C41 H41B 0.9900 C42 C50 1.388(4) C43 C56 1.517(4) C44 C111 1.519(4) C44 H44A 0.9900 C44 H44B 0.9900 C45 C64 1.503(4) C45 H45A 0.9900 C45 H45B 0.9900 C46 C64 1.525(4) C46 C63 1.526(4) C46 H46A 0.9900 C46 H46B 0.9900 C48 C70 1.518(4) C48 H48A 0.9900 C48 H48B 0.9900 C49 C60 1.512(4) C49 H49A 0.9900 C49 H49B 0.9900 C50 H50 0.9500 C51 H51 0.9500 C52 H52 0.9500 C53 H53A 0.9900 C53 H53B 0.9900 C54 C62 1.493(4) C54 C81 1.526(4) C54 H54A 0.9900 C54 H54B 0.9900 C55 C57 1.509(4) C55 H55A 0.9900 C55 H55B 0.9900 C56 H56A 0.9900 C56 H56B 0.9900 C57 C80 1.513(4) C57 H57A 0.9900 C57 H57B 0.9900 C58 C66 1.504(4) C58 H58A 0.9900 C58 H58B 0.9900 C59 C73 1.500(4) C59 H59A 0.9900 C59 H59B 0.9900 C60 C76 1.537(4) C60 H60A 0.9900 C60 H60B 0.9900 C61 C85 1.500(4) C61 C65 1.512(4) C61 H61A 0.9900 C61 H61B 0.9900 C62 H62A 0.9900 C62 H62B 0.9900 C63 C82 1.507(4) C63 H63A 0.9900 C63 H63B 0.9900 C64 H64A 0.9900 C64 H64B 0.9900 C65 H65A 0.9900 C65 H65B 0.9900 C66 C77 1.520(4) C66 H66A 0.9900 C66 H66B 0.9900 C67 C79 1.506(4) C67 H67A 0.9900 C67 H67B 0.9900 C68 C83 1.506(4) C68 C73 1.528(4) C68 H68A 0.9900 C68 H68B 0.9900 C69 C90 1.522(4) C69 C70 1.523(4) C69 H69A 0.9900 C69 H69B 0.9900 C70 H70A 0.9900 C70 H70B 0.9900 C71 C99 1.499(5) C71 C79 1.509(4) C71 H71A 0.9900 C71 H71B 0.9900 C72 C75 1.512(4) C72 C94 1.523(4) C72 H72A 0.9900 C72 H72B 0.9900 C73 H73A 0.9900 C73 H73B 0.9900 C74 C81 1.506(4) C74 C84 1.527(4) C74 H74A 0.9900 C74 H74B 0.9900 C75 H75A 0.9900 C75 H75B 0.9900 C76 C89 1.503(5) C76 H76A 0.9900 C76 H76B 0.9900 C77 C87 1.513(4) C77 H77A 0.9900 C77 H77B 0.9900 C79 H79A 0.9900 C79 H79B 0.9900 C80 C91 1.535(5) C80 H80A 0.9900 C80 H80B 0.9900 C81 H81A 0.9900 C81 H81B 0.9900 C82 C96 1.530(4) C82 H82A 0.9900 C82 H82B 0.9900 C83 C98 1.498(4) C83 H83A 0.9900 C83 H83B 0.9900 C84 C103 1.510(4) C84 H84A 0.9900 C84 H84B 0.9900 C85 C88 1.527(5) C85 H85A 0.9900 C85 H85B 0.9900 C86 C93 1.516(4) C86 C94 1.518(4) C86 H86A 0.9900 C86 H86B 0.9900 C87 C95 1.562(5) C87 H87A 0.9900 C87 H87B 0.9900 C88 C115 1.5431(10) C88 H88A 0.9900 C88 H88B 0.9900 C89 C108 1.503(5) C89 H89A 0.9900 C89 H89B 0.9900 C90 H90A 0.9800 C90 H90B 0.9800 C90 H90C 0.9800 C91 H91A 0.9800 C91 H91B 0.9800 C91 H91C 0.9800 C92 C110 1.447(6) C93 C104 1.510(5) C93 H93A 0.9900 C93 H93B 0.9900 C94 H94A 0.9900 C94 H94B 0.9900 C95 C106 1.434(5) C95 H95A 0.9900 C95 H95B 0.9900 C96 H96A 0.9800 C96 H96B 0.9800 C96 H96C 0.9800 C98 H98A 0.9800 C98 H98B 0.9800 C98 H98C 0.9800 C99 C102 1.526(5) C99 H99A 0.9900 C99 H99B 0.9900 C100 C102 1.371(5) C100 H10A 0.9800 C100 H10B 0.9800 C100 H10C 0.9800 C101 C110 1.365(6) C101 C105 1.456(5) C101 H10D 0.9900 C101 H10E 0.9900 C102 H10Y 0.9900 C102 H10Z 0.9900 C103 H10F 0.9800 C103 H10G 0.9800 C103 H10H 0.9800 C104 H10I 0.9800 C104 H10J 0.9800 C104 H10K 0.9800 C105 C311 1.441(6) C105 H10L 0.9900 C105 H10M 0.9900 C106 H10N 0.9800 C106 H10O 0.9800 C106 H10P 0.9800 C107 C108 1.523(5) C107 H10Q 0.9800 C107 H10R 0.9800 C107 H10S 0.9800 C108 H10T 0.9900 C108 H10U 0.9900 C109 C115 1.219(8) C109 H10V 0.9800 C109 H10W 0.9800 C109 H10X 0.9800 C110 H11A 0.9900 C110 H11B 0.9900 C112 C311 1.413(6) C115 H11C 0.9900 C115 H11D 0.9900 C311 H31A 0.9900 C311 H31B 0.9900 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 C26 C12 C13 O2 -177.7(2) C37 C12 C13 O2 1.8(4) C26 C12 C13 C11 1.6(5) C37 C12 C13 C11 -178.9(3) C49 O2 C13 C12 179.9(3) C49 O2 C13 C11 0.6(4) C22 C11 C13 C12 -1.4(5) C22 C11 C13 O2 177.9(3) C45 O8 C16 C22 175.7(2) C45 O8 C16 C26 -8.2(4) C33 O5 C17 C36 169.0(3) C33 O5 C17 C28 -11.8(5) C24 C15 C18 O3 177.3(3) C37 C15 C18 O3 -5.2(5) C24 C15 C18 C40 -2.8(5) C37 C15 C18 C40 174.6(3) C53 O3 C18 C15 164.5(3) C53 O3 C18 C40 -15.3(5) C75 O9 C19 C51 -4.3(5) C75 O9 C19 C43 175.2(3) O8 C16 C22 C11 179.7(2) C26 C16 C22 C11 3.5(5) O8 C16 C22 C27 -5.5(4) C26 C16 C22 C27 178.3(3) C13 C11 C22 C16 -1.2(4) C13 C11 C22 C27 -176.0(3) C39 O1 C23 C111 176.1(2) C39 O1 C23 C20 -3.3(4) C36 C20 C23 O1 177.5(3) C36 C20 C23 C111 -1.9(5) C18 C15 C24 C29 3.1(5) C37 C15 C24 C29 -174.4(3) C13 C12 C26 C16 0.6(4) C37 C12 C26 C16 -178.9(3) C22 C16 C26 C12 -3.2(5) O8 C16 C26 C12 -179.2(3) C47 C21 C27 C22 -85.3(4) C51 C21 C27 C22 90.9(4) C16 C22 C27 C21 -85.7(4) C11 C22 C27 C21 89.0(3) C36 C17 C28 C111 -1.5(5) O5 C17 C28 C111 179.4(3) C58 O4 C29 C31 -179.9(3) C58 O4 C29 C24 -0.9(5) C15 C24 C29 O4 178.3(3) C15 C24 C29 C31 -2.7(5) C50 C25 C30 C36 78.8(4) C32 C25 C30 C36 -95.8(4) O4 C29 C31 C40 -179.1(3) C24 C29 C31 C40 1.9(5) O4 C29 C31 C44 -0.4(5) C24 C29 C31 C44 -179.4(3) C50 C25 C32 C52 1.6(5) C30 C25 C32 C52 176.2(3) C50 C25 C32 O10 -179.6(3) C30 C25 C32 O10 -4.9(5) C67 O10 C32 C25 159.6(3) C67 O10 C32 C52 -21.5(5) C17 O5 C33 C59 -175.6(2) C23 C20 C36 C17 0.6(5) C23 C20 C36 C30 -174.2(3) O5 C17 C36 C20 -179.7(3) C28 C17 C36 C20 1.1(5) O5 C17 C36 C30 -5.0(4) C28 C17 C36 C30 175.8(3) C25 C30 C36 C20 82.7(4) C25 C30 C36 C17 -91.9(4) C13 C12 C37 C15 -96.9(3) C26 C12 C37 C15 82.6(4) C18 C15 C37 C12 -87.4(4) C24 C15 C37 C12 90.0(4) C23 O1 C39 C35 -178.1(2) C55 C35 C39 O1 178.8(2) C29 C31 C40 C18 -1.6(5) C44 C31 C40 C18 179.7(3) C15 C18 C40 C31 2.1(5) O3 C18 C40 C31 -178.1(3) C65 O7 C42 C50 4.7(5) C65 O7 C42 C34 -175.2(3) C52 C34 C42 O7 -179.1(3) C56 C34 C42 O7 2.9(4) C52 C34 C42 C50 0.9(5) C56 C34 C42 C50 -177.0(3) O9 C19 C43 C38 179.9(3) C51 C19 C43 C38 -0.6(5) O9 C19 C43 C56 0.3(5) C51 C19 C43 C56 179.9(3) C47 C38 C43 C19 1.5(5) C47 C38 C43 C56 -178.9(3) C40 C31 C44 C111 92.2(4) C29 C31 C44 C111 -86.5(4) C16 O8 C45 C64 -178.1(2) C51 C21 C47 O6 -179.6(2) C27 C21 C47 O6 -3.4(5) C51 C21 C47 C38 -0.2(5) C27 C21 C47 C38 176.0(3) C62 O6 C47 C21 -167.1(3) C62 O6 C47 C38 13.6(5) C43 C38 C47 C21 -1.1(5) C43 C38 C47 O6 178.2(3) C53 C41 C48 C70 171.5(3) C13 O2 C49 C60 -179.2(2) C32 C25 C50 C42 0.0(5) C30 C25 C50 C42 -174.7(3) O7 C42 C50 C25 178.8(3) C34 C42 C50 C25 -1.3(5) O9 C19 C51 C21 178.7(3) C43 C19 C51 C21 -0.8(5) C47 C21 C51 C19 1.1(5) C27 C21 C51 C19 -175.1(3) C42 C34 C52 C32 0.6(5) C56 C34 C52 C32 178.5(3) C25 C32 C52 C34 -1.9(5) O10 C32 C52 C34 179.3(3) C18 O3 C53 C41 177.8(3) C48 C41 C53 O3 179.5(2) C39 C35 C55 C57 174.6(3) C19 C43 C56 C34 -86.6(4) C38 C43 C56 C34 93.8(4) C52 C34 C56 C43 97.5(4) C42 C34 C56 C43 -84.6(4) C35 C55 C57 C80 -178.1(3) C29 O4 C58 C66 -174.7(3) O5 C33 C59 C73 -178.3(3) O2 C49 C60 C76 -178.5(3) C47 O6 C62 C54 176.1(3) C81 C54 C62 O6 -175.7(3) C64 C46 C63 C82 177.7(3) O8 C45 C64 C46 173.7(2) C63 C46 C64 C45 175.6(3) C42 O7 C65 C61 -174.8(3) C85 C61 C65 O7 -174.4(3) O4 C58 C66 C77 179.2(3) C32 O10 C67 C79 -169.9(3) C41 C48 C70 C69 -177.7(3) C90 C69 C70 C48 178.5(3) C33 C59 C73 C68 172.7(3) C83 C68 C73 C59 -177.8(3) C19 O9 C75 C72 -173.7(3) C94 C72 C75 O9 177.9(3) C49 C60 C76 C89 -72.4(4) C58 C66 C77 C87 -175.3(3) O10 C67 C79 C71 -178.3(3) C99 C71 C79 C67 172.3(3) C55 C57 C80 C91 -70.1(4) C84 C74 C81 C54 -179.2(3) C62 C54 C81 C74 176.6(3) C46 C63 C82 C96 -178.6(3) C73 C68 C83 C98 179.1(3) C81 C74 C84 C103 -176.1(3) C65 C61 C85 C88 -178.8(3) C66 C77 C87 C95 -179.4(3) C61 C85 C88 C115 -165.3(5) C60 C76 C89 C108 -169.0(3) C94 C86 C93 C104 -179.3(3) C93 C86 C94 C72 179.7(3) C75 C72 C94 C86 -178.0(3) C77 C87 C95 C106 -69.9(5) C79 C71 C99 C102 -175.7(3) C71 C99 C102 C100 155.7(4) C110 C101 C105 C311 177.9(6) C76 C89 C108 C107 -176.9(4) C105 C101 C110 C92 176.6(5) O1 C23 C111 C28 -177.9(2) C20 C23 C111 C28 1.5(5) O1 C23 C111 C44 2.5(4) C20 C23 C111 C44 -178.1(3) C17 C28 C111 C23 0.2(5) C17 C28 C111 C44 179.8(3) C31 C44 C111 C23 -86.3(4) C31 C44 C111 C28 94.2(4) C85 C88 C115 C109 -38.3(9) C101 C105 C311 C112 -177.2(5)