#------------------------------------------------------------------------------ #$Date: 2020-06-04 04:43:34 +0300 (Thu, 04 Jun 2020) $ #$Revision: 252628 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/06/7240607.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_7240607 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_absolute_configuration rm _chemical_formula_moiety '4(C29 H50 O), C3 H6 O2, C2 H3 N' _chemical_formula_sum 'C121 H209 N O6' _chemical_formula_weight 1773.88 _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/1 _audit_update_record ; 2020-05-29 deposited with the CCDC. 2020-06-03 downloaded from the CCDC. ; _cell_angle_alpha 82.962(5) _cell_angle_beta 86.112(5) _cell_angle_gamma 89.740(5) _cell_formula_units_Z 1 _cell_length_a 7.581(2) _cell_length_b 9.702(3) _cell_length_c 36.973(9) _cell_measurement_reflns_used 4783 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 18.74 _cell_measurement_theta_min 2.51 _cell_volume 2692.7(13) _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 0.919 _diffrn_measured_fraction_theta_max 0.890 _diffrn_measurement_device_type 'D8 Venture' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1519 _diffrn_reflns_av_unetI/netI 0.4218 _diffrn_reflns_Laue_measured_fraction_full 0.919 _diffrn_reflns_Laue_measured_fraction_max 0.890 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_number 32223 _diffrn_reflns_point_group_measured_fraction_full 0.919 _diffrn_reflns_point_group_measured_fraction_max 0.890 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.458 _diffrn_reflns_theta_min 2.225 _diffrn_source microfocus _exptl_absorpt_coefficient_mu 0.064 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6155 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.094 _exptl_crystal_description prism _exptl_crystal_F_000 990 _exptl_crystal_size_max 0.278 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.096 _refine_diff_density_max 0.637 _refine_diff_density_min -0.558 _refine_diff_density_rms 0.074 _refine_ls_abs_structure_details ; Refined as a perfect inversion twin. ; _refine_ls_abs_structure_Flack 0.5 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.314 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1145 _refine_ls_number_reflns 16659 _refine_ls_number_restraints 61 _refine_ls_restrained_S_all 1.340 _refine_ls_R_factor_all 0.1676 _refine_ls_R_factor_gt 0.1056 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+9.1227P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1872 _refine_ls_wR_factor_ref 0.2302 _reflns_Friedel_coverage 1.000 _reflns_Friedel_fraction_full 0.919 _reflns_Friedel_fraction_max 0.890 _reflns_number_gt 12602 _reflns_number_total 16659 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00704h2.cif _cod_data_source_block mo_023tb130_0m_a1b _cod_database_code 7240607 _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 mo_023TB130_0m_a.res in P1 New: P1 mo_023tb130_0m_a1b.res created by SHELXL-2018/1 at 20:14:33 on 29-Apr-2020 CELL 0.71073 7.5810 9.7020 36.9730 82.962 86.112 89.740 ZERR 1 0.0020 0.0030 0.0090 0.005 0.005 0.005 LATT -1 SFAC C H N O UNIT 121 209 1 6 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! L.S. 20 FMAP 2 PLAN -20 ACTA BOND $H TEMP -173 CONF TWIN REM EADP c19a > c26a MERG 0 DELU 0.001 c1a c2a DFIX 2.0 0.01 h23d h26f DFIX 2.0 h19a h25b WGHT 0.000200 9.122702 FVAR 3.02835 O1A 4 0.727664 0.512804 0.499861 11.00000 0.03698 0.02424 = 0.02616 -0.00073 0.00794 -0.00282 AFIX 83 H1AO 2 0.699035 0.574710 0.512302 11.00000 -1.20000 AFIX 0 C1A 1 0.749792 0.568396 0.463077 11.00000 0.02327 0.02034 = 0.02428 -0.01020 0.01033 -0.00198 AFIX 13 H1A 2 0.770844 0.488590 0.449496 11.00000 -1.20000 AFIX 0 C2A 1 0.619453 0.643970 0.445875 11.00000 0.04535 0.03102 = 0.04132 0.00481 -0.00645 -0.00224 AFIX 23 H2A 2 0.602755 0.728106 0.457400 11.00000 -1.20000 H2B 2 0.510585 0.590821 0.450844 11.00000 -1.20000 AFIX 0 C3A 1 0.641890 0.685891 0.405405 11.00000 0.03564 0.04125 = 0.04088 -0.00542 0.00695 -0.01487 AFIX 23 H3AA 2 0.540713 0.740520 0.397622 11.00000 -1.20000 H3AB 2 0.645311 0.603212 0.393047 11.00000 -1.20000 AFIX 0 C4A 1 0.807833 0.769053 0.394422 11.00000 0.01772 0.00953 = 0.03239 -0.00956 -0.00833 0.00774 C5A 1 0.959410 0.710600 0.414382 11.00000 0.03671 0.02214 = 0.03828 -0.00526 0.00618 -0.00241 C6A 1 0.926624 0.658835 0.456121 11.00000 0.01534 0.04373 = 0.02774 0.00563 0.00375 -0.00640 AFIX 23 H6AA 2 0.916393 0.737934 0.469821 11.00000 -1.20000 H6AB 2 1.025949 0.603188 0.464477 11.00000 -1.20000 AFIX 0 C7A 1 1.128833 0.714169 0.401388 11.00000 0.03743 0.03945 = 0.02709 0.00519 -0.00986 0.01117 AFIX 43 H7A 2 1.215955 0.689785 0.417510 11.00000 -1.20000 AFIX 0 C8A 1 1.183881 0.756426 0.361425 11.00000 0.04581 0.02339 = 0.05355 -0.00657 -0.00824 -0.00006 AFIX 23 H8AA 2 1.284471 0.818793 0.359916 11.00000 -1.20000 H8AB 2 1.223201 0.674076 0.350786 11.00000 -1.20000 AFIX 0 C9A 1 1.047288 0.824652 0.339088 11.00000 0.03277 0.01522 = 0.03971 -0.00225 -0.00851 0.00162 AFIX 13 H9A 2 1.046262 0.923203 0.342548 11.00000 -1.20000 AFIX 0 C10A 1 0.850298 0.761772 0.352018 11.00000 0.04040 0.01252 = 0.03321 -0.00460 -0.00911 -0.00461 AFIX 13 H10A 2 0.854886 0.662927 0.348902 11.00000 -1.20000 AFIX 0 C11A 1 0.718699 0.822527 0.328609 11.00000 0.05441 0.02209 = 0.04561 -0.00285 -0.00923 -0.01091 AFIX 23 H11A 2 0.707078 0.919939 0.331851 11.00000 -1.20000 H11B 2 0.605959 0.778013 0.336511 11.00000 -1.20000 AFIX 0 C12A 1 0.756486 0.811542 0.287731 11.00000 0.02017 0.03052 = 0.02877 -0.00792 -0.00526 -0.00307 AFIX 23 H12A 2 0.760481 0.714739 0.283583 11.00000 -1.20000 H12B 2 0.663444 0.856840 0.273961 11.00000 -1.20000 AFIX 0 C13A 1 0.927445 0.878967 0.275688 11.00000 0.02487 0.00840 = 0.01762 -0.00016 -0.00531 0.00203 C14A 1 1.069833 0.815993 0.298304 11.00000 0.01918 0.02083 = 0.03039 -0.00072 -0.00100 -0.00922 AFIX 13 H14A 2 1.064331 0.716479 0.296116 11.00000 -1.20000 AFIX 0 C15A 1 1.250192 0.864394 0.279023 11.00000 0.04111 0.03426 = 0.03832 -0.00939 -0.00892 0.00371 AFIX 23 H15A 2 1.285711 0.953310 0.285698 11.00000 -1.20000 H15B 2 1.342072 0.796551 0.284433 11.00000 -1.20000 AFIX 0 C16A 1 1.207259 0.875650 0.238972 11.00000 0.03689 0.03543 = 0.02590 0.00169 -0.00105 0.00205 AFIX 23 H16A 2 1.275578 0.808465 0.226583 11.00000 -1.20000 H16B 2 1.236466 0.967826 0.226804 11.00000 -1.20000 AFIX 0 C17A 1 1.008488 0.847105 0.237860 11.00000 0.02343 0.01249 = 0.04704 -0.01030 0.00300 0.00171 AFIX 13 H17A 2 0.992344 0.747922 0.236264 11.00000 -1.20000 AFIX 0 C18A 1 0.940831 0.932834 0.201715 11.00000 0.06341 0.03314 = 0.02198 -0.00055 -0.01150 0.00666 AFIX 13 H18A 2 0.967513 1.031515 0.201827 11.00000 -1.20000 AFIX 0 C19A 1 1.038202 0.880859 0.166583 11.00000 0.06687 0.04928 = 0.04987 -0.00251 0.00331 -0.00997 AFIX 23 H19A 2 1.164806 0.884771 0.168781 11.00000 -1.20000 H19B 2 1.006547 0.784433 0.166003 11.00000 -1.20000 AFIX 0 C20A 1 0.996026 0.962808 0.130823 11.00000 0.06468 0.04995 = 0.06060 -0.00455 -0.00227 -0.00334 AFIX 23 H20A 2 0.868819 0.966777 0.129328 11.00000 -1.20000 H20B 2 1.045605 0.915959 0.110769 11.00000 -1.20000 AFIX 0 C21A 1 1.075311 1.120213 0.126871 11.00000 0.05298 0.07194 = 0.05568 -0.00241 -0.00827 -0.00345 AFIX 13 H21A 2 1.005573 1.169173 0.144571 11.00000 -1.20000 AFIX 0 C22A 1 1.039030 1.193004 0.088801 11.00000 0.06847 0.05900 = 0.05702 -0.00498 0.00405 -0.00872 AFIX 13 H22A 2 1.098539 1.141366 0.070340 11.00000 -1.20000 AFIX 0 C23A 1 0.842048 1.201777 0.082302 11.00000 0.06718 0.06016 = 0.06219 -0.00245 0.00150 0.00047 AFIX 137 H23A 2 0.824379 1.268355 0.061434 11.00000 -1.50000 H23B 2 0.777866 1.230090 0.103419 11.00000 -1.50000 H23C 2 0.800214 1.112396 0.077973 11.00000 -1.50000 AFIX 0 C24A 1 1.108486 1.332136 0.084110 11.00000 0.06874 0.06963 = 0.06811 -0.01127 0.00235 -0.00446 AFIX 137 H24A 2 1.103851 1.371158 0.059047 11.00000 -1.50000 H24B 2 1.228879 1.330417 0.090696 11.00000 -1.50000 H24C 2 1.039116 1.387756 0.099455 11.00000 -1.50000 AFIX 0 C25A 1 1.258721 1.118864 0.137531 11.00000 0.08688 0.05641 = 0.06438 0.01486 0.00408 -0.01343 AFIX 23 H25A 2 1.295203 1.213994 0.138460 11.00000 -1.20000 H25B 2 1.261072 1.070368 0.162047 11.00000 -1.20000 AFIX 0 C26A 1 1.384223 1.056939 0.114678 11.00000 0.06850 0.08154 = 0.07737 0.00748 -0.00037 -0.00513 AFIX 33 H26A 2 1.498984 1.061417 0.123978 11.00000 -1.20000 H26B 2 1.352430 0.961619 0.114078 11.00000 -1.20000 H26C 2 1.386655 1.105643 0.090426 11.00000 -1.20000 AFIX 0 REM EADP C27A c28a c29a C27A 1 0.746254 0.915462 0.199681 11.00000 0.07141 0.04080 = 0.06073 -0.00050 -0.01942 0.00129 AFIX 33 H27A 2 0.709460 0.967927 0.177768 11.00000 -1.20000 H27B 2 0.719219 0.819024 0.199433 11.00000 -1.20000 H27C 2 0.685005 0.948266 0.220534 11.00000 -1.20000 AFIX 0 C28A 1 0.910135 1.036374 0.276661 11.00000 0.06802 0.04587 = 0.04283 0.00055 -0.01607 0.00595 AFIX 137 H28A 2 1.022296 1.080343 0.269375 11.00000 -1.50000 H28B 2 0.873361 1.054216 0.301006 11.00000 -1.50000 H28C 2 0.823933 1.072892 0.260208 11.00000 -1.50000 AFIX 0 C29A 1 0.773340 0.923684 0.402576 11.00000 0.07301 0.02794 = 0.04223 -0.01268 -0.00664 0.00626 AFIX 137 H29A 2 0.830547 0.986786 0.383362 11.00000 -1.50000 H29B 2 0.820064 0.936760 0.425411 11.00000 -1.50000 H29C 2 0.648493 0.941269 0.403898 11.00000 -1.50000 AFIX 0 REM 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 c20b c22b DFIX 2.4 0.01 c21b c26b DFIX 2.5 0.01 c22b c25b DFIX 2.5 0.01 c25b c22b DELU 0.001 c21b c25b DELU 0.001 c21b c22b O1B 4 0.189199 0.271317 0.464691 11.00000 0.05225 0.02747 = 0.03241 0.00280 0.00558 -0.00873 AFIX 83 H1BO 2 0.210218 0.332252 0.477341 11.00000 -1.20000 AFIX 0 C1B 1 0.223614 0.320772 0.428491 11.00000 0.03337 0.02198 = 0.03404 0.00292 -0.00928 -0.00895 AFIX 13 H1B 2 0.193138 0.419566 0.425035 11.00000 -1.20000 AFIX 0 C2B 1 0.419812 0.305799 0.416448 11.00000 0.02501 0.02385 = 0.05407 -0.01143 -0.00364 0.00967 AFIX 23 H2BA 2 0.490183 0.354735 0.431786 11.00000 -1.20000 H2BB 2 0.451393 0.208354 0.420278 11.00000 -1.20000 AFIX 0 C3B 1 0.465997 0.361141 0.376864 11.00000 0.03502 0.04925 = 0.05699 0.00148 -0.00322 -0.00216 AFIX 23 H3BA 2 0.589458 0.341602 0.370924 11.00000 -1.20000 H3BB 2 0.451928 0.461229 0.373931 11.00000 -1.20000 AFIX 0 C4B 1 0.350668 0.298427 0.348917 11.00000 0.03904 0.03500 = 0.05016 -0.01874 0.00272 0.00057 DFIX 1.5 0.01 c5d c7d C5B 1 0.159654 0.293690 0.362770 11.00000 0.02919 0.02860 = 0.04325 0.00422 -0.00053 0.00697 C6B 1 0.117704 0.246862 0.404092 11.00000 0.04218 0.05226 = 0.03071 -0.00227 -0.00205 -0.01848 AFIX 23 H6BA 2 -0.006882 0.262112 0.410044 11.00000 -1.20000 H6BB 2 0.139431 0.147944 0.408975 11.00000 -1.20000 AFIX 0 C7B 1 0.028286 0.330489 0.342379 11.00000 0.05838 0.03842 = 0.04526 0.00793 -0.01883 0.00532 AFIX 43 H7B 2 -0.084619 0.326111 0.353995 11.00000 -1.20000 AFIX 0 C8B 1 0.041917 0.377985 0.302962 11.00000 0.02501 0.01937 = 0.03836 -0.00169 -0.00770 0.01061 AFIX 23 H8BA 2 0.017615 0.476708 0.298872 11.00000 -1.20000 H8BB 2 -0.044880 0.329754 0.290990 11.00000 -1.20000 AFIX 0 EADP c9b c14b C9B 1 0.234206 0.348435 0.286173 11.00000 0.02465 0.01143 = 0.03459 -0.01082 -0.00017 0.00044 AFIX 13 H9B 2 0.241488 0.249310 0.283460 11.00000 -1.20000 AFIX 0 C10B 1 0.371659 0.379932 0.310888 11.00000 0.03060 0.01637 = 0.01830 -0.00660 -0.00002 -0.00674 AFIX 13 H10B 2 0.354969 0.477673 0.314482 11.00000 -1.20000 AFIX 0 C11B 1 0.562658 0.370758 0.291836 11.00000 0.05052 0.03357 = 0.02562 -0.00975 -0.00220 0.00947 AFIX 23 H11C 2 0.647550 0.405510 0.307031 11.00000 -1.20000 H11D 2 0.590334 0.274153 0.289847 11.00000 -1.20000 AFIX 0 C12B 1 0.581935 0.454011 0.253474 11.00000 0.01373 0.03969 = 0.05620 -0.00713 0.00416 0.00376 AFIX 23 H12C 2 0.571733 0.552519 0.255486 11.00000 -1.20000 H12D 2 0.697509 0.437469 0.241912 11.00000 -1.20000 AFIX 0 C13B 1 0.440592 0.410509 0.230640 11.00000 0.02132 0.03005 = 0.02732 -0.01029 -0.00493 -0.00169 C14B 1 0.268958 0.427662 0.249478 11.00000 0.02465 0.01143 = 0.03459 -0.01082 -0.00017 0.00044 AFIX 13 H14B 2 0.268043 0.524991 0.254106 11.00000 -1.20000 AFIX 0 C15B 1 0.132023 0.422562 0.218660 11.00000 0.03840 0.03995 = 0.03168 -0.00087 -0.00593 -0.01137 AFIX 23 H15C 2 0.100563 0.327540 0.216179 11.00000 -1.20000 H15D 2 0.025294 0.473586 0.224231 11.00000 -1.20000 AFIX 0 C16B 1 0.231312 0.490431 0.184537 11.00000 0.01575 0.02840 = 0.04818 0.00575 -0.00906 0.00017 AFIX 23 H16C 2 0.223418 0.433816 0.164823 11.00000 -1.20000 H16D 2 0.181693 0.580979 0.177086 11.00000 -1.20000 AFIX 0 C17B 1 0.417373 0.504665 0.192961 11.00000 0.02670 0.04779 = 0.02760 0.00410 0.00303 0.00746 AFIX 13 H17B 2 0.427705 0.600292 0.198590 11.00000 -1.20000 AFIX 0 C18B 1 0.550639 0.495270 0.160339 11.00000 0.03419 0.05665 = 0.04579 -0.02062 0.00275 -0.00229 AFIX 13 H18B 2 0.534615 0.404850 0.151726 11.00000 -1.20000 AFIX 0 C19B 1 0.522846 0.604756 0.129379 11.00000 0.08958 0.10804 = 0.06353 0.00630 0.00849 0.00795 AFIX 23 H19C 2 0.567757 0.691507 0.135715 11.00000 -1.20000 H19D 2 0.396372 0.615744 0.127600 11.00000 -1.20000 AFIX 0 C20B 1 0.602730 0.585489 0.092285 11.00000 0.13111 0.10934 = 0.08619 -0.01002 0.00592 -0.01821 AFIX 23 H20C 2 0.726825 0.562955 0.094159 11.00000 -1.20000 H20D 2 0.545647 0.507026 0.083931 11.00000 -1.20000 AFIX 0 C21B 1 0.587727 0.708963 0.064443 11.00000 0.14225 0.08993 = 0.08242 0.01134 -0.00873 -0.01319 AFIX 13 H21B 2 0.615309 0.787474 0.077458 11.00000 -1.20000 AFIX 0 C22B 1 0.723554 0.718325 0.033386 11.00000 0.13231 0.12058 = 0.10250 0.00849 -0.00267 0.00373 AFIX 13 H22B 2 0.676431 0.773929 0.012281 11.00000 -1.20000 AFIX 0 C23B 1 0.759400 0.575384 0.024072 11.00000 0.18839 0.16482 = 0.09984 -0.02831 -0.01654 0.05564 AFIX 137 H23D 2 0.649659 0.526286 0.024197 11.00000 -1.50000 H23E 2 0.832066 0.527201 0.041766 11.00000 -1.50000 H23F 2 0.819588 0.580498 0.000247 11.00000 -1.50000 AFIX 0 C24B 1 0.895106 0.780201 0.040937 11.00000 0.10686 0.20216 = 0.13734 -0.01506 -0.01496 -0.02934 AFIX 137 H24D 2 0.967983 0.798118 0.018596 11.00000 -1.50000 H24E 2 0.954394 0.716618 0.058011 11.00000 -1.50000 H24F 2 0.873295 0.865673 0.051064 11.00000 -1.50000 AFIX 0 C25B 1 0.403623 0.738618 0.053089 11.00000 0.14783 0.13616 = 0.11438 0.00003 -0.02180 -0.00393 AFIX 23 H25C 2 0.393395 0.834755 0.042612 11.00000 -1.20000 H25D 2 0.318438 0.720985 0.073923 11.00000 -1.20000 AFIX 0 C26B 1 0.371785 0.642781 0.025152 11.00000 0.13905 0.11616 = 0.12472 0.00316 -0.02664 -0.01626 AFIX 137 H26D 2 0.258265 0.662060 0.015680 11.00000 -1.50000 H26E 2 0.374577 0.548231 0.036364 11.00000 -1.50000 H26F 2 0.462186 0.656864 0.005575 11.00000 -1.50000 AFIX 0 C27B 1 0.748776 0.505042 0.170662 11.00000 0.05503 0.03777 = 0.06067 -0.01542 -0.00384 -0.01124 AFIX 137 H27D 2 0.817883 0.555151 0.150614 11.00000 -1.50000 H27E 2 0.795757 0.413199 0.175781 11.00000 -1.50000 H27F 2 0.753017 0.552711 0.191861 11.00000 -1.50000 AFIX 0 C28B 1 0.473964 0.263177 0.222388 11.00000 0.06455 0.01785 = 0.02472 -0.00719 0.00599 -0.00206 AFIX 137 H28D 2 0.559558 0.263948 0.202002 11.00000 -1.50000 H28E 2 0.365488 0.223044 0.216569 11.00000 -1.50000 H28F 2 0.518001 0.209144 0.243364 11.00000 -1.50000 AFIX 0 C29B 1 0.417242 0.142958 0.349713 11.00000 0.06760 0.01269 = 0.05463 0.00427 -0.00849 0.00886 AFIX 137 H29D 2 0.408823 0.113224 0.326060 11.00000 -1.50000 H29E 2 0.345171 0.083936 0.367521 11.00000 -1.50000 H29F 2 0.538034 0.137601 0.356039 11.00000 -1.50000 AFIX 0 REM EADP c19c c20c c21c c22c c23c c24c c25c c26c DFIX 1.5 0.01 c22c c23c c22c c24c DFIX 1.4 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 2.4 0.01 c23c c20c DFIX 2.5 0.01 c24c c21c DFIX 2.4 0.01 c23c c24c DFIX 2.4 0.01 c19c c21c DFIX 2.3 0.01 c20c c22c DFIX 2.4 0.01 c21c c26c DFIX 2.4 0.01 c21c c26c DFIX 2.4 0.01 c20c c25c DFIX 2.4 0.01 c22c c25c DFIX 2.4 0.01 c25c c22c DFIX 2.5 0.01 c18c c20c EADP c1d c2d DELU 0.001 c21c c22c DELU 0.001 c25c c26c O1C 4 0.678204 0.692135 0.552677 11.00000 0.04947 0.02985 = 0.04993 -0.00286 -0.00800 -0.00933 AFIX 83 H1OC 2 0.781231 0.717686 0.548311 11.00000 -1.20000 AFIX 0 C1C 1 0.651314 0.637736 0.589976 11.00000 0.02571 0.04092 = 0.01667 0.01115 -0.00434 -0.00507 AFIX 13 H1C 2 0.605358 0.543024 0.590917 11.00000 -1.20000 AFIX 0 C6C 1 0.510866 0.721781 0.608096 11.00000 0.03721 0.03562 = 0.05645 -0.01684 -0.00905 0.00876 AFIX 23 H6CA 2 0.402325 0.717432 0.595810 11.00000 -1.20000 H6CB 2 0.548302 0.818153 0.605565 11.00000 -1.20000 AFIX 0 C5C 1 0.475421 0.670011 0.648056 11.00000 0.01835 0.03797 = 0.03888 0.00143 -0.00198 0.01091 C4C 1 0.629824 0.650459 0.669169 11.00000 0.03793 0.01852 = 0.04882 -0.00410 -0.00056 0.00812 C3C 1 0.786615 0.566938 0.649662 11.00000 0.04322 0.02379 = 0.06263 -0.01568 -0.00705 0.01082 AFIX 23 H3CA 2 0.893830 0.572740 0.662310 11.00000 -1.20000 H3CB 2 0.754135 0.469784 0.650948 11.00000 -1.20000 AFIX 0 C2C 1 0.819965 0.628844 0.609601 11.00000 0.01914 0.04300 = 0.03393 0.00226 -0.00734 0.00685 AFIX 23 H2CA 2 0.870647 0.721011 0.608493 11.00000 -1.20000 H2CB 2 0.904491 0.571605 0.597417 11.00000 -1.20000 AFIX 0 C7C 1 0.302990 0.641799 0.662467 11.00000 0.05089 0.02406 = 0.03730 0.00070 -0.02597 0.01706 AFIX 43 H7C 2 0.211696 0.656442 0.646870 11.00000 -1.20000 AFIX 0 C8C 1 0.259711 0.592459 0.699269 11.00000 0.02750 0.01514 = 0.03067 0.00847 -0.00333 0.00754 AFIX 23 H8CA 2 0.223833 0.495939 0.700876 11.00000 -1.20000 H8CB 2 0.159070 0.644309 0.707943 11.00000 -1.20000 AFIX 0 EADP c9c c10c C9C 1 0.413050 0.603328 0.725195 11.00000 0.03249 0.01749 = 0.03485 0.00119 -0.00713 0.00572 AFIX 13 H9C 2 0.425284 0.700620 0.729298 11.00000 -1.20000 AFIX 0 C10C 1 0.574658 0.559844 0.708711 11.00000 0.03249 0.01749 = 0.03485 0.00119 -0.00713 0.00572 AFIX 13 H10C 2 0.550571 0.466183 0.702880 11.00000 -1.20000 AFIX 0 C11C 1 0.735972 0.541765 0.733685 11.00000 0.05772 0.02426 = 0.06296 -0.01923 -0.00782 -0.00127 AFIX 23 H11E 2 0.828900 0.491642 0.721570 11.00000 -1.20000 H11F 2 0.781991 0.632930 0.736253 11.00000 -1.20000 AFIX 0 C12C 1 0.690118 0.464049 0.772040 11.00000 0.03679 0.02535 = 0.04069 -0.00352 -0.00702 0.01019 AFIX 23 H12E 2 0.783458 0.479118 0.787832 11.00000 -1.20000 H12F 2 0.683032 0.365198 0.770445 11.00000 -1.20000 AFIX 0 C13C 1 0.513350 0.513720 0.788763 11.00000 0.02489 0.01906 = 0.03856 -0.00339 -0.00267 -0.00025 C14C 1 0.360487 0.515708 0.762427 11.00000 0.06764 0.01693 = 0.03654 -0.00597 0.00737 -0.01336 AFIX 13 H14C 2 0.352778 0.420005 0.756714 11.00000 -1.20000 AFIX 0 C15C 1 0.197290 0.536207 0.784898 11.00000 0.06202 0.03920 = 0.04001 -0.01721 0.00389 -0.01592 AFIX 23 H15E 2 0.096921 0.497117 0.774718 11.00000 -1.20000 H15F 2 0.176310 0.634447 0.785835 11.00000 -1.20000 AFIX 0 C16C 1 0.221907 0.464678 0.821961 11.00000 0.04619 0.04627 = 0.04664 -0.00603 0.01713 -0.01743 AFIX 23 H16E 2 0.148657 0.381889 0.826800 11.00000 -1.20000 H16F 2 0.189646 0.525555 0.840266 11.00000 -1.20000 AFIX 0 C17C 1 0.424831 0.424752 0.822918 11.00000 0.05027 0.03149 = 0.04138 -0.00212 0.00151 0.00239 AFIX 13 H17C 2 0.431003 0.328951 0.817067 11.00000 -1.20000 AFIX 0 DFIX 1.5 0.01 c18c c19c C18C 1 0.490531 0.417727 0.861937 11.00000 0.05792 0.03346 = 0.03798 -0.00353 -0.00589 -0.00183 AFIX 13 H18C 2 0.473119 0.510773 0.869289 11.00000 -1.20000 AFIX 0 C19C 1 0.382037 0.316203 0.891388 11.00000 0.09105 0.06222 = 0.07348 -0.00467 0.01629 -0.00275 AFIX 23 H19E 2 0.264266 0.310051 0.882948 11.00000 -1.20000 H19F 2 0.434842 0.225125 0.890927 11.00000 -1.20000 AFIX 0 C20C 1 0.360679 0.339317 0.928575 11.00000 0.15715 0.10117 = 0.05518 -0.00229 -0.00373 -0.01260 AFIX 23 H20E 2 0.274244 0.412424 0.930680 11.00000 -1.20000 H20F 2 0.472140 0.373082 0.935562 11.00000 -1.20000 AFIX 0 C21C 1 0.304298 0.217865 0.955004 11.00000 0.10220 0.10577 = 0.04622 0.00261 0.00215 0.00951 AFIX 13 H21C 2 0.364109 0.133037 0.948978 11.00000 -1.20000 AFIX 0 C22C 1 0.114500 0.210860 0.950670 11.00000 0.10550 0.07604 = 0.06492 -0.00158 0.00183 -0.01634 AFIX 13 H22C 2 0.103813 0.189511 0.925679 11.00000 -1.20000 AFIX 0 DFIX 2.0 0.01 h23h h25f C23C 1 0.035490 0.347413 0.951894 11.00000 0.10404 0.12139 = 0.08666 0.00215 -0.00360 -0.01130 AFIX 33 H23G 2 -0.089078 0.341711 0.949025 11.00000 -1.20000 H23H 2 0.054080 0.378984 0.974958 11.00000 -1.20000 H23I 2 0.089373 0.411582 0.932504 11.00000 -1.20000 AFIX 0 C24C 1 0.011747 0.100785 0.974602 11.00000 0.08464 0.09022 = 0.07929 -0.01158 0.01048 -0.00265 AFIX 137 H24G 2 -0.107541 0.099959 0.967417 11.00000 -1.50000 H24H 2 0.011309 0.119259 0.999529 11.00000 -1.50000 H24I 2 0.065159 0.012099 0.972305 11.00000 -1.50000 AFIX 0 C25C 1 0.333930 0.244339 0.993263 11.00000 0.07974 0.13207 = 0.07861 -0.00151 0.00745 0.00010 AFIX 23 H25E 2 0.299845 0.163702 1.010463 11.00000 -1.20000 H25F 2 0.264794 0.323214 0.999694 11.00000 -1.20000 AFIX 0 C26C 1 0.527717 0.273615 0.993939 11.00000 0.08407 0.14632 = 0.12397 -0.01300 0.00613 -0.01132 AFIX 137 H26H 2 0.547847 0.320147 1.014762 11.00000 -1.50000 H26I 2 0.567483 0.331658 0.972015 11.00000 -1.50000 H26J 2 0.591841 0.187776 0.995471 11.00000 -1.50000 AFIX 0 C27C 1 0.693012 0.391670 0.860748 11.00000 0.03693 0.04965 = 0.04619 -0.01565 0.00059 0.00704 AFIX 137 H27H 2 0.751840 0.460080 0.843117 11.00000 -1.50000 H27I 2 0.717361 0.300715 0.853987 11.00000 -1.50000 H27J 2 0.734992 0.398108 0.884406 11.00000 -1.50000 AFIX 0 EADP c28c c29c C28C 1 0.550582 0.658717 0.800967 11.00000 0.02675 0.02735 = 0.03573 -0.00390 -0.00311 -0.00202 AFIX 137 H28G 2 0.583835 0.723543 0.779880 11.00000 -1.50000 H28H 2 0.644890 0.650741 0.817156 11.00000 -1.50000 H28I 2 0.445909 0.691002 0.813367 11.00000 -1.50000 AFIX 0 C29C 1 0.703624 0.789039 0.676463 11.00000 0.02675 0.02735 = 0.03573 -0.00390 -0.00311 -0.00202 AFIX 137 H29G 2 0.827383 0.779562 0.680209 11.00000 -1.50000 H29H 2 0.642522 0.817618 0.697884 11.00000 -1.50000 H29I 2 0.687587 0.857478 0.655903 11.00000 -1.50000 AFIX 0 REM ADP c19D > c26D DFIX 1.5 0.01 c22D c23D c22D c24D REM 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 2.5 0.01 c23D c21D DFIX 2.5 0.01 c24D c21D DFIX 2.5 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 4 0.369479 0.419230 0.509668 11.00000 0.05642 0.03171 = 0.03891 -0.00344 -0.00249 -0.01790 AFIX 83 H1DO 2 0.434542 0.487454 0.505656 11.00000 -1.20000 AFIX 0 C1D 1 0.335169 0.385827 0.547434 11.00000 0.03553 0.02001 = 0.05136 0.00066 -0.00251 -0.01200 AFIX 13 H1D 2 0.357853 0.467771 0.559529 11.00000 -1.20000 AFIX 0 C2D 1 0.150012 0.339012 0.557215 11.00000 0.03553 0.02001 = 0.05136 0.00066 -0.00251 -0.01200 AFIX 23 H2DA 2 0.129045 0.253420 0.547077 11.00000 -1.20000 H2DB 2 0.069102 0.408719 0.547016 11.00000 -1.20000 AFIX 0 C3D 1 0.116979 0.315352 0.598839 11.00000 0.02870 0.03463 = 0.02818 0.00892 -0.00056 0.00498 AFIX 23 H3DA 2 0.146843 0.400172 0.608505 11.00000 -1.20000 H3DB 2 -0.008412 0.298649 0.604619 11.00000 -1.20000 AFIX 0 C4D 1 0.212460 0.203022 0.617402 11.00000 0.03511 0.02284 = 0.05088 0.00052 0.00182 -0.01685 C5D 1 0.407766 0.220984 0.604551 11.00000 0.03143 0.01110 = 0.03518 0.00470 -0.00306 -0.00397 C6D 1 0.453714 0.260257 0.564024 11.00000 0.04510 0.02998 = 0.03897 0.00309 -0.01946 0.00535 AFIX 23 H6DA 2 0.436158 0.180306 0.551269 11.00000 -1.20000 H6DB 2 0.577471 0.286605 0.560197 11.00000 -1.20000 AFIX 0 C7D 1 0.553543 0.202065 0.626548 11.00000 0.04838 0.04326 = 0.05893 -0.00549 0.00606 -0.00906 AFIX 43 H7D 2 0.669463 0.211760 0.616597 11.00000 -1.20000 AFIX 0 C8D 1 0.511928 0.166203 0.666039 11.00000 0.03312 0.02200 = 0.04417 -0.00333 0.00841 -0.00697 AFIX 23 H8DA 2 0.596759 0.097449 0.675080 11.00000 -1.20000 H8DB 2 0.530043 0.248609 0.677787 11.00000 -1.20000 AFIX 0 C9D 1 0.336919 0.113235 0.677672 11.00000 0.04298 0.01794 = 0.03622 0.01085 -0.01040 -0.00354 AFIX 13 H9D 2 0.329141 0.016696 0.672625 11.00000 -1.20000 AFIX 0 C10D 1 0.182415 0.200905 0.658561 11.00000 0.04149 0.02577 = 0.05278 0.00124 0.00189 -0.00772 AFIX 13 H10D 2 0.204802 0.296752 0.662874 11.00000 -1.20000 AFIX 0 C11D 1 0.009354 0.169869 0.675496 11.00000 0.04055 0.04771 = 0.03203 -0.00289 -0.01290 -0.00541 AFIX 23 H11G 2 -0.025996 0.080137 0.669324 11.00000 -1.20000 H11H 2 -0.071611 0.238154 0.664655 11.00000 -1.20000 AFIX 0 C12D 1 -0.015707 0.166193 0.717489 11.00000 0.03063 0.03419 = 0.02765 -0.00031 -0.00212 0.00090 AFIX 23 H12G 2 -0.005639 0.259813 0.723824 11.00000 -1.20000 H12H 2 -0.133528 0.132139 0.725729 11.00000 -1.20000 AFIX 0 C13D 1 0.118431 0.074981 0.736915 11.00000 0.04895 0.03996 = 0.02058 0.00441 -0.00310 -0.00240 C14D 1 0.302981 0.118202 0.719832 11.00000 0.02341 0.02368 = 0.01607 0.00093 -0.00470 -0.00206 AFIX 13 H14D 2 0.315069 0.216272 0.723190 11.00000 -1.20000 AFIX 0 C15D 1 0.432583 0.041150 0.744754 11.00000 0.06386 0.02100 = 0.03246 -0.00393 0.00352 -0.01546 AFIX 23 H15G 2 0.541813 0.093049 0.744500 11.00000 -1.20000 H15H 2 0.459194 -0.050215 0.737755 11.00000 -1.20000 AFIX 0 C16D 1 0.324549 0.030523 0.784475 11.00000 0.07114 0.03341 = 0.04245 -0.00139 0.00546 -0.00749 AFIX 23 H16G 2 0.314405 -0.065701 0.795219 11.00000 -1.20000 H16H 2 0.386119 0.081754 0.800758 11.00000 -1.20000 AFIX 0 C17D 1 0.151249 0.088694 0.779159 11.00000 0.03083 0.01413 = 0.03035 -0.00708 -0.00650 0.00698 AFIX 13 H17D 2 0.155131 0.187521 0.782227 11.00000 -1.20000 AFIX 0 C18D 1 0.008212 0.017762 0.806606 11.00000 0.04781 0.02723 = 0.03171 0.00556 0.00424 0.00698 AFIX 13 H18D 2 0.011549 -0.081924 0.804477 11.00000 -1.20000 AFIX 0 C19D 1 0.065670 0.037888 0.845543 11.00000 0.09236 0.04668 = 0.04911 0.00426 -0.00081 -0.02472 AFIX 23 H19G 2 0.172676 -0.015585 0.849362 11.00000 -1.20000 H19H 2 0.097622 0.134860 0.844988 11.00000 -1.20000 AFIX 0 C20D 1 -0.059055 0.000898 0.878727 11.00000 0.07083 0.02946 = 0.03919 0.00075 -0.01539 0.00402 AFIX 23 H20G 2 -0.001349 0.020712 0.900152 11.00000 -1.20000 H20H 2 -0.162365 0.059942 0.876615 11.00000 -1.20000 AFIX 0 C21D 1 -0.118129 -0.146636 0.884339 11.00000 0.04740 0.05902 = 0.05530 -0.00732 0.01021 0.01174 AFIX 13 H21D 2 -0.179566 -0.157835 0.862394 11.00000 -1.20000 AFIX 0 C22D 1 -0.256778 -0.179219 0.915105 11.00000 0.05163 0.05122 = 0.07004 -0.00093 -0.00981 -0.00613 AFIX 13 H22D 2 -0.200324 -0.161398 0.937158 11.00000 -1.20000 AFIX 0 C23D 1 -0.413481 -0.084263 0.913011 11.00000 0.04052 0.14161 = 0.14480 -0.00428 0.01494 -0.01660 AFIX 137 H23J 2 -0.373531 0.010399 0.908339 11.00000 -1.50000 H23K 2 -0.483939 -0.097580 0.935745 11.00000 -1.50000 H23L 2 -0.483240 -0.104851 0.893611 11.00000 -1.50000 AFIX 0 C24D 1 -0.306773 -0.328002 0.921238 11.00000 0.08859 0.05007 = 0.08650 -0.00584 0.00345 -0.00834 AFIX 33 H24J 2 -0.395458 -0.343060 0.941127 11.00000 -1.20000 H24K 2 -0.352738 -0.354484 0.899519 11.00000 -1.20000 H24L 2 -0.204542 -0.382937 0.927046 11.00000 -1.20000 AFIX 0 EADP c25d c26d C25D 1 0.029569 -0.249629 0.883880 11.00000 0.13792 0.07197 = 0.11161 -0.02870 -0.02639 -0.01189 AFIX 23 H25G 2 -0.018042 -0.342287 0.883926 11.00000 -1.20000 H25H 2 0.106724 -0.227925 0.861912 11.00000 -1.20000 AFIX 0 C26D 1 0.131418 -0.244250 0.916685 11.00000 0.13792 0.07197 = 0.11161 -0.02870 -0.02639 -0.01189 AFIX 137 H26K 2 0.227384 -0.179374 0.910851 11.00000 -1.50000 H26L 2 0.177507 -0.334732 0.924274 11.00000 -1.50000 H26M 2 0.055088 -0.215171 0.936102 11.00000 -1.50000 AFIX 0 C27D 1 -0.172075 0.065953 0.800664 11.00000 0.04803 0.04687 = 0.10310 0.01910 -0.01328 0.01814 AFIX 137 H27K 2 -0.181399 0.162095 0.804280 11.00000 -1.50000 H27L 2 -0.253896 0.012126 0.817649 11.00000 -1.50000 H27M 2 -0.199114 0.055231 0.776167 11.00000 -1.50000 AFIX 0 C28D 1 0.076342 -0.081091 0.734426 11.00000 0.02137 0.03401 = 0.04385 -0.00544 0.00410 -0.00186 AFIX 137 H28J 2 0.072150 -0.095367 0.709260 11.00000 -1.50000 H28K 2 -0.035872 -0.105320 0.747182 11.00000 -1.50000 H28L 2 0.166912 -0.138393 0.745309 11.00000 -1.50000 AFIX 0 C29D 1 0.152913 0.056302 0.606608 11.00000 0.03687 0.03138 = 0.05444 0.00459 -0.01086 0.00066 AFIX 137 H29J 2 0.177131 0.054522 0.580845 11.00000 -1.50000 H29K 2 0.028545 0.042965 0.612702 11.00000 -1.50000 H29L 2 0.217327 -0.016632 0.619798 11.00000 -1.50000 AFIX 0 O1 4 0.437246 0.972417 0.468409 11.00000 0.14157 0.12388 = 0.18431 -0.00684 0.05558 0.02563 O2 4 0.183487 1.018842 0.495046 11.00000 0.07698 0.08431 = 0.09447 0.01951 0.01298 -0.00256 AFIX 83 H2O 2 0.183069 1.079224 0.477471 11.00000 -1.20000 AFIX 0 C1 1 0.316651 0.926817 0.489288 11.00000 0.06960 0.04760 = 0.09274 -0.01583 0.01311 0.01760 C4 1 0.307726 0.791765 0.511130 11.00000 0.06132 0.04227 = 0.06190 -0.00463 -0.00732 0.00039 AFIX 23 H4A 2 0.410184 0.781866 0.525578 11.00000 -1.20000 H4B 2 0.315335 0.720763 0.494767 11.00000 -1.20000 AFIX 0 C5 1 0.136622 0.763831 0.537645 11.00000 0.09072 0.05523 = 0.06700 -0.01084 0.00732 0.00766 AFIX 137 H5A 2 0.034901 0.762818 0.523564 11.00000 -1.50000 H5B 2 0.123917 0.835937 0.553235 11.00000 -1.50000 H5C 2 0.146802 0.675719 0.552291 11.00000 -1.50000 AFIX 0 N1W 3 0.770286 -0.018011 0.546514 11.00000 0.10660 0.06170 = 0.16574 0.01450 0.03698 -0.00159 C1W 1 0.745521 0.061029 0.519581 11.00000 0.12114 0.06310 = 0.11372 0.00709 0.03957 -0.00167 C2W 1 0.761212 0.176131 0.488816 11.00000 0.09167 0.04868 = 0.06556 0.00878 -0.00129 -0.00524 AFIX 137 H2WA 2 0.848431 0.152539 0.470551 11.00000 -1.50000 H2WB 2 0.796124 0.259928 0.497806 11.00000 -1.50000 H2WC 2 0.649176 0.189976 0.478298 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_023TB130_0m_a.res in P1 New: P1 REM R1 = 0.1056 for 12602 Fo > 4sig(Fo) and 0.1676 for all 16659 data REM 1145 parameters refined using 61 restraints END WGHT 0.0000 9.0440 REM Highest difference peak 0.637, deepest hole -0.558, 1-sigma level 0.074 Q1 1 0.5261 0.4375 0.8521 11.00000 0.05 0.64 Q2 1 0.4286 0.3173 0.9300 11.00000 0.05 0.55 Q3 1 -0.0085 0.3532 0.9615 11.00000 0.05 0.45 Q4 1 0.2593 0.2373 0.9592 11.00000 0.05 0.35 Q5 1 0.6993 0.5144 0.2242 11.00000 0.05 0.34 Q6 1 0.5017 0.2123 0.6187 11.00000 0.05 0.34 Q7 1 0.2088 0.5382 0.7215 11.00000 0.05 0.32 Q8 1 1.5679 1.0755 0.1213 11.00000 0.05 0.31 Q9 1 0.2719 0.5672 0.2328 11.00000 0.05 0.31 Q10 1 0.7679 0.2495 0.5525 11.00000 0.05 0.31 Q11 1 0.0147 0.3646 0.5130 11.00000 0.05 0.30 Q12 1 0.7688 0.4390 0.4881 11.00000 0.05 0.30 Q13 1 0.6882 0.5217 0.4388 11.00000 0.05 0.30 Q14 1 0.8479 1.0860 0.3514 11.00000 0.05 0.29 Q15 1 0.4994 0.6866 0.3171 11.00000 0.05 0.29 Q16 1 0.1930 0.5314 0.5443 11.00000 0.05 0.29 Q17 1 0.7184 0.4396 0.2082 11.00000 0.05 0.29 Q18 1 0.7111 0.3441 0.5393 11.00000 0.05 0.29 Q19 1 0.1230 0.6375 0.5532 11.00000 0.05 0.28 Q20 1 0.5189 0.6906 0.4574 11.00000 0.05 0.28 ; _shelx_res_checksum 27224 loop_ _space_group_symop_operation_xyz '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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.7277(9) 0.5128(6) 0.49986(17) 0.0298(16) Uani 1 1 d . . . . . H1AO H 0.699035 0.574710 0.512302 0.036 Uiso 1 1 calc R U . . . C1A C 0.7498(12) 0.5684(9) 0.4631(2) 0.0225(18) Uani 1 1 d . U . . . H1A H 0.770844 0.488590 0.449496 0.027 Uiso 1 1 calc R U . . . C2A C 0.6195(15) 0.6440(11) 0.4459(3) 0.040(3) Uani 1 1 d . U . . . H2A H 0.602755 0.728106 0.457400 0.048 Uiso 1 1 calc R U . . . H2B H 0.510585 0.590821 0.450844 0.048 Uiso 1 1 calc R U . . . C3A C 0.6419(15) 0.6859(11) 0.4054(3) 0.040(3) Uani 1 1 d . . . . . H3AA H 0.540713 0.740520 0.397622 0.048 Uiso 1 1 calc R U . . . H3AB H 0.645311 0.603212 0.393047 0.048 Uiso 1 1 calc R U . . . C4A C 0.8078(12) 0.7691(8) 0.3944(2) 0.019(2) Uani 1 1 d . . . . . C5A C 0.9594(14) 0.7106(9) 0.4144(3) 0.033(3) Uani 1 1 d . . . . . C6A C 0.9266(13) 0.6588(11) 0.4561(3) 0.030(2) Uani 1 1 d . . . . . H6AA H 0.916393 0.737934 0.469821 0.036 Uiso 1 1 calc R U . . . H6AB H 1.025949 0.603188 0.464477 0.036 Uiso 1 1 calc R U . . . C7A C 1.1288(15) 0.7142(10) 0.4014(3) 0.035(3) Uani 1 1 d . . . . . H7A H 1.215955 0.689785 0.417510 0.042 Uiso 1 1 calc R U . . . C8A C 1.1839(15) 0.7564(10) 0.3614(3) 0.041(3) Uani 1 1 d . . . . . H8AA H 1.284471 0.818793 0.359916 0.049 Uiso 1 1 calc R U . . . H8AB H 1.223201 0.674076 0.350786 0.049 Uiso 1 1 calc R U . . . C9A C 1.0473(13) 0.8247(9) 0.3391(3) 0.029(2) Uani 1 1 d . . . . . H9A H 1.046262 0.923203 0.342548 0.035 Uiso 1 1 calc R U . . . C10A C 0.8503(14) 0.7618(9) 0.3520(3) 0.028(2) Uani 1 1 d . . . . . H10A H 0.854886 0.662927 0.348902 0.034 Uiso 1 1 calc R U . . . C11A C 0.7187(16) 0.8225(10) 0.3286(3) 0.041(3) Uani 1 1 d . . . . . H11A H 0.707078 0.919939 0.331851 0.049 Uiso 1 1 calc R U . . . H11B H 0.605959 0.778013 0.336511 0.049 Uiso 1 1 calc R U . . . C12A C 0.7565(12) 0.8115(10) 0.2877(3) 0.026(2) Uani 1 1 d . . . . . H12A H 0.760481 0.714739 0.283583 0.031 Uiso 1 1 calc R U . . . H12B H 0.663444 0.856840 0.273961 0.031 Uiso 1 1 calc R U . . . C13A C 0.9274(12) 0.8790(8) 0.2757(2) 0.0169(19) Uani 1 1 d . . . . . C14A C 1.0698(12) 0.8160(9) 0.2983(2) 0.024(2) Uani 1 1 d . . . . . H14A H 1.064331 0.716479 0.296116 0.028 Uiso 1 1 calc R U . . . C15A C 1.2502(15) 0.8644(11) 0.2790(3) 0.037(3) Uani 1 1 d . . . . . H15A H 1.285711 0.953310 0.285698 0.045 Uiso 1 1 calc R U . . . H15B H 1.342072 0.796551 0.284433 0.045 Uiso 1 1 calc R U . . . C16A C 1.2073(14) 0.8757(10) 0.2390(3) 0.033(2) Uani 1 1 d . . . . . H16A H 1.275578 0.808465 0.226583 0.040 Uiso 1 1 calc R U . . . H16B H 1.236466 0.967826 0.226804 0.040 Uiso 1 1 calc R U . . . C17A C 1.0085(12) 0.8471(9) 0.2379(3) 0.027(2) Uani 1 1 d . . . . . H17A H 0.992344 0.747922 0.236264 0.033 Uiso 1 1 calc R U . . . C18A C 0.9408(16) 0.9328(11) 0.2017(3) 0.039(3) Uani 1 1 d . . . . . H18A H 0.967513 1.031515 0.201827 0.047 Uiso 1 1 calc R U . . . C19A C 1.0382(18) 0.8809(12) 0.1666(3) 0.056(3) Uani 1 1 d . . . . . H19A H 1.164806 0.884771 0.168781 0.067 Uiso 1 1 calc DR U . . . H19B H 1.006547 0.784433 0.166003 0.067 Uiso 1 1 calc R U . . . C20A C 0.9960(19) 0.9628(12) 0.1308(4) 0.059(4) Uani 1 1 d . . . . . H20A H 0.868819 0.966777 0.129328 0.070 Uiso 1 1 calc R U . . . H20B H 1.045605 0.915959 0.110769 0.070 Uiso 1 1 calc R U . . . C21A C 1.0753(19) 1.1202(14) 0.1269(4) 0.060(4) Uani 1 1 d . . . . . H21A H 1.005573 1.169173 0.144571 0.073 Uiso 1 1 calc R U . . . C22A C 1.0390(19) 1.1930(14) 0.0888(4) 0.062(4) Uani 1 1 d . . . . . H22A H 1.098539 1.141366 0.070340 0.074 Uiso 1 1 calc R U . . . C23A C 0.8420(18) 1.2018(14) 0.0823(4) 0.064(4) Uani 1 1 d . . . . . H23A H 0.824379 1.268355 0.061434 0.096 Uiso 1 1 calc R U . . . H23B H 0.777866 1.230090 0.103419 0.096 Uiso 1 1 calc R U . . . H23C H 0.800214 1.112396 0.077973 0.096 Uiso 1 1 calc R U . . . C24A C 1.1085(19) 1.3321(14) 0.0841(4) 0.069(4) Uani 1 1 d . . . . . H24A H 1.103851 1.371158 0.059047 0.103 Uiso 1 1 calc R U . . . H24B H 1.228879 1.330417 0.090696 0.103 Uiso 1 1 calc R U . . . H24C H 1.039116 1.387756 0.099455 0.103 Uiso 1 1 calc R U . . . C25A C 1.259(2) 1.1189(13) 0.1375(4) 0.071(4) Uani 1 1 d . . . . . H25A H 1.295203 1.213994 0.138460 0.086 Uiso 1 1 calc R U . . . H25B H 1.261072 1.070368 0.162047 0.086 Uiso 1 1 calc DR U . . . C26A C 1.384(2) 1.0569(16) 0.1147(4) 0.077(4) Uani 1 1 d . . . . . H26A H 1.498984 1.061417 0.123978 0.093 Uiso 1 1 calc R U . . . H26B H 1.352430 0.961619 0.114078 0.093 Uiso 1 1 calc R U . . . H26C H 1.386655 1.105643 0.090426 0.093 Uiso 1 1 calc R U . . . C27A C 0.7463(18) 0.9155(12) 0.1997(4) 0.057(4) Uani 1 1 d . . . . . H27A H 0.709460 0.967927 0.177768 0.069 Uiso 1 1 calc R U . . . H27B H 0.719219 0.819024 0.199433 0.069 Uiso 1 1 calc R U . . . H27C H 0.685005 0.948266 0.220534 0.069 Uiso 1 1 calc R U . . . C28A C 0.9101(18) 1.0364(11) 0.2767(3) 0.052(3) Uani 1 1 d . . . . . H28A H 1.022296 1.080343 0.269375 0.078 Uiso 1 1 calc R U . . . H28B H 0.873361 1.054216 0.301006 0.078 Uiso 1 1 calc R U . . . H28C H 0.823933 1.072892 0.260208 0.078 Uiso 1 1 calc R U . . . C29A C 0.7733(17) 0.9237(10) 0.4026(3) 0.047(3) Uani 1 1 d . . . . . H29A H 0.830547 0.986786 0.383362 0.070 Uiso 1 1 calc R U . . . H29B H 0.820064 0.936760 0.425411 0.070 Uiso 1 1 calc R U . . . H29C H 0.648493 0.941269 0.403898 0.070 Uiso 1 1 calc R U . . . O1B O 0.1892(10) 0.2713(6) 0.46469(18) 0.0383(18) Uani 1 1 d . . . . . H1BO H 0.210218 0.332252 0.477341 0.046 Uiso 1 1 calc R U . . . C1B C 0.2236(13) 0.3208(9) 0.4285(3) 0.030(2) Uani 1 1 d . . . . . H1B H 0.193138 0.419566 0.425035 0.036 Uiso 1 1 calc R U . . . C2B C 0.4198(13) 0.3058(10) 0.4164(3) 0.034(2) Uani 1 1 d . . . . . H2BA H 0.490183 0.354735 0.431786 0.040 Uiso 1 1 calc R U . . . H2BB H 0.451393 0.208354 0.420278 0.040 Uiso 1 1 calc R U . . . C3B C 0.4660(16) 0.3611(12) 0.3769(3) 0.048(3) Uani 1 1 d . . . . . H3BA H 0.589458 0.341602 0.370924 0.057 Uiso 1 1 calc R U . . . H3BB H 0.451928 0.461229 0.373931 0.057 Uiso 1 1 calc R U . . . C4B C 0.3507(15) 0.2984(11) 0.3489(3) 0.041(3) Uani 1 1 d . . . . . C5B C 0.1597(14) 0.2937(10) 0.3628(3) 0.035(3) Uani 1 1 d . . . . . C6B C 0.1177(15) 0.2469(12) 0.4041(3) 0.042(3) Uani 1 1 d . . . . . H6BA H -0.006882 0.262112 0.410044 0.050 Uiso 1 1 calc R U . . . H6BB H 0.139431 0.147944 0.408975 0.050 Uiso 1 1 calc R U . . . C7B C 0.0283(18) 0.3305(11) 0.3424(3) 0.048(3) Uani 1 1 d . . . . . H7B H -0.084619 0.326111 0.353995 0.057 Uiso 1 1 calc R U . . . C8B C 0.0419(13) 0.3780(9) 0.3030(3) 0.028(2) Uani 1 1 d . . . . . H8BA H 0.017615 0.476708 0.298872 0.033 Uiso 1 1 calc R U . . . H8BB H -0.044880 0.329754 0.290990 0.033 Uiso 1 1 calc R U . . . C9B C 0.2342(12) 0.3484(8) 0.2862(2) 0.0230(15) Uani 1 1 d . . . . . H9B H 0.241488 0.249310 0.283460 0.028 Uiso 1 1 calc R U . . . C10B C 0.3717(12) 0.3799(8) 0.3109(2) 0.021(2) Uani 1 1 d . . . . . H10B H 0.354969 0.477673 0.314482 0.026 Uiso 1 1 calc R U . . . C11B C 0.5627(15) 0.3708(10) 0.2918(3) 0.036(3) Uani 1 1 d . . . . . H11C H 0.647550 0.405510 0.307031 0.043 Uiso 1 1 calc R U . . . H11D H 0.590334 0.274153 0.289847 0.043 Uiso 1 1 calc R U . . . C12B C 0.5819(13) 0.4540(11) 0.2535(3) 0.037(3) Uani 1 1 d . . . . . H12C H 0.571733 0.552519 0.255486 0.044 Uiso 1 1 calc R U . . . H12D H 0.697509 0.437469 0.241912 0.044 Uiso 1 1 calc R U . . . C13B C 0.4406(13) 0.4105(9) 0.2306(3) 0.026(2) Uani 1 1 d . . . . . C14B C 0.2690(12) 0.4277(8) 0.2495(3) 0.0230(15) Uani 1 1 d . . . . . H14B H 0.268043 0.524991 0.254106 0.028 Uiso 1 1 calc R U . . . C15B C 0.1320(14) 0.4226(11) 0.2187(3) 0.037(3) Uani 1 1 d . . . . . H15C H 0.100563 0.327540 0.216179 0.044 Uiso 1 1 calc R U . . . H15D H 0.025294 0.473586 0.224231 0.044 Uiso 1 1 calc R U . . . C16B C 0.2313(12) 0.4904(10) 0.1845(3) 0.031(2) Uani 1 1 d . . . . . H16C H 0.223418 0.433816 0.164823 0.038 Uiso 1 1 calc R U . . . H16D H 0.181693 0.580979 0.177086 0.038 Uiso 1 1 calc R U . . . C17B C 0.4174(14) 0.5047(11) 0.1930(3) 0.035(3) Uani 1 1 d . . . . . H17B H 0.427705 0.600292 0.198590 0.042 Uiso 1 1 calc R U . . . C18B C 0.5506(15) 0.4953(12) 0.1603(3) 0.045(3) Uani 1 1 d . . . . . H18B H 0.534615 0.404850 0.151726 0.054 Uiso 1 1 calc R U . . . C19B C 0.523(2) 0.6048(17) 0.1294(3) 0.089(5) Uani 1 1 d D . . . . H19C H 0.567757 0.691507 0.135715 0.107 Uiso 1 1 calc R U . . . H19D H 0.396372 0.615744 0.127600 0.107 Uiso 1 1 calc R U . . . C20B C 0.603(3) 0.5855(15) 0.0923(4) 0.110(6) Uani 1 1 d D . . . . H20C H 0.726825 0.562955 0.094159 0.132 Uiso 1 1 calc R U . . . H20D H 0.545647 0.507026 0.083931 0.132 Uiso 1 1 calc R U . . . C21B C 0.5877(17) 0.7090(15) 0.0644(3) 0.107(6) Uani 1 1 d D U . . . H21B H 0.615309 0.787474 0.077458 0.128 Uiso 1 1 calc R U . . . C22B C 0.7236(18) 0.7183(17) 0.0334(4) 0.121(7) Uani 1 1 d D U . . . H22B H 0.676431 0.773929 0.012281 0.145 Uiso 1 1 calc R U . . . C23B C 0.759(3) 0.5754(19) 0.0241(5) 0.150(10) Uani 1 1 d D . . . . H23D H 0.649659 0.526286 0.024197 0.225 Uiso 1 1 calc DR U . . . H23E H 0.832066 0.527201 0.041766 0.225 Uiso 1 1 calc R U . . . H23F H 0.819588 0.580498 0.000247 0.225 Uiso 1 1 calc R U . . . C24B C 0.895(2) 0.780(2) 0.0409(6) 0.149(9) Uani 1 1 d D . . . . H24D H 0.967983 0.798118 0.018596 0.223 Uiso 1 1 calc R U . . . H24E H 0.954394 0.716618 0.058011 0.223 Uiso 1 1 calc R U . . . H24F H 0.873295 0.865673 0.051064 0.223 Uiso 1 1 calc R U . . . C25B C 0.4036(18) 0.739(2) 0.0531(5) 0.133(8) Uani 1 1 d D U . . . H25C H 0.393395 0.834755 0.042612 0.160 Uiso 1 1 calc R U . . . H25D H 0.318438 0.720985 0.073923 0.160 Uiso 1 1 calc R U . . . C26B C 0.372(3) 0.643(2) 0.0252(5) 0.127(8) Uani 1 1 d D . . . . H26D H 0.258265 0.662060 0.015680 0.191 Uiso 1 1 calc R U . . . H26E H 0.374577 0.548231 0.036364 0.191 Uiso 1 1 calc R U . . . H26F H 0.462186 0.656864 0.005575 0.191 Uiso 1 1 calc DR U . . . C27B C 0.7488(16) 0.5050(11) 0.1707(3) 0.050(3) Uani 1 1 d . . . . . H27D H 0.817883 0.555151 0.150614 0.076 Uiso 1 1 calc R U . . . H27E H 0.795757 0.413199 0.175781 0.076 Uiso 1 1 calc R U . . . H27F H 0.753017 0.552711 0.191861 0.076 Uiso 1 1 calc R U . . . C28B C 0.4740(15) 0.2632(9) 0.2224(3) 0.036(3) Uani 1 1 d . . . . . H28D H 0.559558 0.263948 0.202002 0.054 Uiso 1 1 calc R U . . . H28E H 0.365488 0.223044 0.216569 0.054 Uiso 1 1 calc R U . . . H28F H 0.518001 0.209144 0.243364 0.054 Uiso 1 1 calc R U . . . C29B C 0.4172(16) 0.1430(9) 0.3497(3) 0.045(3) Uani 1 1 d . . . . . H29D H 0.408823 0.113224 0.326060 0.068 Uiso 1 1 calc R U . . . H29E H 0.345171 0.083936 0.367521 0.068 Uiso 1 1 calc R U . . . H29F H 0.538034 0.137601 0.356039 0.068 Uiso 1 1 calc R U . . . O1C O 0.6782(11) 0.6921(7) 0.5527(2) 0.0430(19) Uani 1 1 d . . . . . H1OC H 0.781231 0.717686 0.548311 0.052 Uiso 1 1 calc R U . . . C1C C 0.6513(13) 0.6377(10) 0.5900(2) 0.029(2) Uani 1 1 d . . . . . H1C H 0.605358 0.543024 0.590917 0.035 Uiso 1 1 calc R U . . . C6C C 0.5109(15) 0.7218(11) 0.6081(3) 0.042(3) Uani 1 1 d . . . . . H6CA H 0.402325 0.717432 0.595810 0.050 Uiso 1 1 calc R U . . . H6CB H 0.548302 0.818153 0.605565 0.050 Uiso 1 1 calc R U . . . C5C C 0.4754(13) 0.6700(10) 0.6481(3) 0.032(2) Uani 1 1 d . . . . . C4C C 0.6298(14) 0.6505(9) 0.6692(3) 0.035(3) Uani 1 1 d . . . . . C3C C 0.7866(15) 0.5669(10) 0.6497(3) 0.042(3) Uani 1 1 d . . . . . H3CA H 0.893830 0.572740 0.662310 0.051 Uiso 1 1 calc R U . . . H3CB H 0.754135 0.469784 0.650948 0.051 Uiso 1 1 calc R U . . . C2C C 0.8200(13) 0.6288(11) 0.6096(3) 0.032(2) Uani 1 1 d . . . . . H2CA H 0.870647 0.721011 0.608493 0.039 Uiso 1 1 calc R U . . . H2CB H 0.904491 0.571605 0.597417 0.039 Uiso 1 1 calc R U . . . C7C C 0.3030(15) 0.6418(9) 0.6625(3) 0.037(3) Uani 1 1 d . . . . . H7C H 0.211696 0.656442 0.646870 0.044 Uiso 1 1 calc R U . . . C8C C 0.2597(13) 0.5925(9) 0.6993(2) 0.025(2) Uani 1 1 d . . . . . H8CA H 0.223833 0.495939 0.700876 0.030 Uiso 1 1 calc R U . . . H8CB H 0.159070 0.644309 0.707943 0.030 Uiso 1 1 calc R U . . . C9C C 0.4131(13) 0.6033(9) 0.7252(3) 0.0284(16) Uani 1 1 d . . . . . H9C H 0.425284 0.700620 0.729298 0.034 Uiso 1 1 calc R U . . . C10C C 0.5747(13) 0.5598(9) 0.7087(3) 0.0284(16) Uani 1 1 d . . . . . H10C H 0.550571 0.466183 0.702880 0.034 Uiso 1 1 calc R U . . . C11C C 0.7360(16) 0.5418(10) 0.7337(3) 0.047(3) Uani 1 1 d . . . . . H11E H 0.828900 0.491642 0.721570 0.056 Uiso 1 1 calc R U . . . H11F H 0.781991 0.632930 0.736253 0.056 Uiso 1 1 calc R U . . . C12C C 0.6901(14) 0.4640(10) 0.7720(3) 0.034(2) Uani 1 1 d . . . . . H12E H 0.783458 0.479118 0.787832 0.041 Uiso 1 1 calc R U . . . H12F H 0.683032 0.365198 0.770445 0.041 Uiso 1 1 calc R U . . . C13C C 0.5134(13) 0.5137(9) 0.7888(3) 0.027(2) Uani 1 1 d . . . . . C14C C 0.3605(16) 0.5157(10) 0.7624(3) 0.041(3) Uani 1 1 d . . . . . H14C H 0.352778 0.420005 0.756714 0.049 Uiso 1 1 calc R U . . . C15C C 0.1973(16) 0.5362(11) 0.7849(3) 0.046(3) Uani 1 1 d . . . . . H15E H 0.096921 0.497117 0.774718 0.056 Uiso 1 1 calc R U . . . H15F H 0.176310 0.634447 0.785835 0.056 Uiso 1 1 calc R U . . . C16C C 0.2219(15) 0.4647(11) 0.8220(3) 0.047(3) Uani 1 1 d . . . . . H16E H 0.148657 0.381889 0.826800 0.057 Uiso 1 1 calc R U . . . H16F H 0.189646 0.525555 0.840266 0.057 Uiso 1 1 calc R U . . . C17C C 0.4248(15) 0.4248(11) 0.8229(3) 0.041(3) Uani 1 1 d . . . . . H17C H 0.431003 0.328951 0.817067 0.050 Uiso 1 1 calc R U . . . C18C C 0.4905(15) 0.4177(11) 0.8619(2) 0.043(3) Uani 1 1 d D . . . . H18C H 0.473119 0.510773 0.869289 0.052 Uiso 1 1 calc R U . . . C19C C 0.382(2) 0.3162(13) 0.8914(3) 0.077(5) Uani 1 1 d D . . . . H19E H 0.264266 0.310051 0.882948 0.092 Uiso 1 1 calc R U . . . H19F H 0.434842 0.225125 0.890927 0.092 Uiso 1 1 calc R U . . . C20C C 0.3607(18) 0.3393(14) 0.9286(3) 0.105(6) Uani 1 1 d D . . . . H20E H 0.274244 0.412424 0.930680 0.126 Uiso 1 1 calc R U . . . H20F H 0.472140 0.373082 0.935562 0.126 Uiso 1 1 calc R U . . . C21C C 0.3043(13) 0.2179(13) 0.9550(3) 0.086(5) Uani 1 1 d D U . . . H21C H 0.364109 0.133037 0.948978 0.103 Uiso 1 1 calc R U . . . C22C C 0.1145(14) 0.2109(13) 0.9507(3) 0.083(5) Uani 1 1 d D U . . . H22C H 0.103813 0.189511 0.925679 0.100 Uiso 1 1 calc R U . . . C23C C 0.0355(15) 0.3474(13) 0.9519(4) 0.105(6) Uani 1 1 d D . . . . H23G H -0.089078 0.341711 0.949025 0.126 Uiso 1 1 calc R U . . . H23H H 0.054080 0.378984 0.974958 0.126 Uiso 1 1 calc DR U . . . H23I H 0.089373 0.411582 0.932504 0.126 Uiso 1 1 calc R U . . . C24C C 0.0117(17) 0.1008(13) 0.9746(4) 0.085(5) Uani 1 1 d D . . . . H24G H -0.107541 0.099959 0.967417 0.128 Uiso 1 1 calc R U . . . H24H H 0.011309 0.119259 0.999529 0.128 Uiso 1 1 calc R U . . . H24I H 0.065159 0.012099 0.972305 0.128 Uiso 1 1 calc R U . . . C25C C 0.3339(15) 0.2443(18) 0.9933(3) 0.098(6) Uani 1 1 d D U . . . H25E H 0.299845 0.163702 1.010463 0.118 Uiso 1 1 calc R U . . . H25F H 0.264794 0.323214 0.999694 0.118 Uiso 1 1 calc DR U . . . C26C C 0.5277(17) 0.274(2) 0.9939(5) 0.119(7) Uani 1 1 d D U . . . H26H H 0.547847 0.320147 1.014762 0.178 Uiso 1 1 calc R U . . . H26I H 0.567483 0.331658 0.972015 0.178 Uiso 1 1 calc R U . . . H26J H 0.591841 0.187776 0.995471 0.178 Uiso 1 1 calc R U . . . C27C C 0.6930(14) 0.3917(12) 0.8607(3) 0.044(3) Uani 1 1 d . . . . . H27H H 0.751840 0.460080 0.843117 0.065 Uiso 1 1 calc R U . . . H27I H 0.717361 0.300715 0.853987 0.065 Uiso 1 1 calc R U . . . H27J H 0.734992 0.398108 0.884406 0.065 Uiso 1 1 calc R U . . . C28C C 0.5506(13) 0.6587(9) 0.8010(3) 0.0299(16) Uani 1 1 d . . . . . H28G H 0.583835 0.723543 0.779880 0.045 Uiso 1 1 calc R U . . . H28H H 0.644890 0.650741 0.817156 0.045 Uiso 1 1 calc R U . . . H28I H 0.445909 0.691002 0.813367 0.045 Uiso 1 1 calc R U . . . C29C C 0.7036(13) 0.7890(9) 0.6765(3) 0.0299(16) Uani 1 1 d . . . . . H29G H 0.827383 0.779562 0.680209 0.045 Uiso 1 1 calc R U . . . H29H H 0.642522 0.817618 0.697884 0.045 Uiso 1 1 calc R U . . . H29I H 0.687587 0.857478 0.655903 0.045 Uiso 1 1 calc R U . . . O1D O 0.3695(10) 0.4192(7) 0.50967(19) 0.0424(19) Uani 1 1 d . . . . . H1DO H 0.434542 0.487454 0.505656 0.051 Uiso 1 1 calc R U . . . C1D C 0.3352(14) 0.3858(9) 0.5474(3) 0.0360(18) Uani 1 1 d . . . . . H1D H 0.357853 0.467771 0.559529 0.043 Uiso 1 1 calc R U . . . C2D C 0.1500(14) 0.3390(10) 0.5572(3) 0.0360(18) Uani 1 1 d . . . . . H2DA H 0.129045 0.253420 0.547077 0.043 Uiso 1 1 calc R U . . . H2DB H 0.069102 0.408719 0.547016 0.043 Uiso 1 1 calc R U . . . C3D C 0.1170(14) 0.3154(10) 0.5988(3) 0.032(2) Uani 1 1 d . . . . . H3DA H 0.146843 0.400172 0.608505 0.038 Uiso 1 1 calc R U . . . H3DB H -0.008412 0.298649 0.604619 0.038 Uiso 1 1 calc R U . . . C4D C 0.2125(14) 0.2030(10) 0.6174(3) 0.037(3) Uani 1 1 d . . . . . C5D C 0.4078(13) 0.2210(8) 0.6046(3) 0.026(2) Uani 1 1 d D . . . . C6D C 0.4537(15) 0.2603(10) 0.5640(3) 0.038(3) Uani 1 1 d . . . . . H6DA H 0.436158 0.180306 0.551269 0.045 Uiso 1 1 calc R U . . . H6DB H 0.577471 0.286605 0.560197 0.045 Uiso 1 1 calc R U . . . C7D C 0.5535(15) 0.2021(11) 0.6265(3) 0.051(3) Uani 1 1 d D . . . . H7D H 0.669463 0.211760 0.616597 0.061 Uiso 1 1 calc R U . . . C8D C 0.5119(14) 0.1662(10) 0.6660(3) 0.034(3) Uani 1 1 d . . . . . H8DA H 0.596759 0.097449 0.675080 0.040 Uiso 1 1 calc R U . . . H8DB H 0.530043 0.248609 0.677787 0.040 Uiso 1 1 calc R U . . . C9D C 0.3369(14) 0.1132(9) 0.6777(3) 0.033(3) Uani 1 1 d . . . . . H9D H 0.329141 0.016696 0.672625 0.040 Uiso 1 1 calc R U . . . C10D C 0.1824(15) 0.2009(10) 0.6586(3) 0.041(3) Uani 1 1 d . . . . . H10D H 0.204802 0.296752 0.662874 0.049 Uiso 1 1 calc R U . . . C11D C 0.0094(15) 0.1699(12) 0.6755(3) 0.040(3) Uani 1 1 d . . . . . H11G H -0.025996 0.080137 0.669324 0.048 Uiso 1 1 calc R U . . . H11H H -0.071611 0.238154 0.664655 0.048 Uiso 1 1 calc R U . . . C12D C -0.0157(14) 0.1662(10) 0.7175(3) 0.031(2) Uani 1 1 d . . . . . H12G H -0.005639 0.259813 0.723824 0.037 Uiso 1 1 calc R U . . . H12H H -0.133528 0.132139 0.725729 0.037 Uiso 1 1 calc R U . . . C13D C 0.1184(15) 0.0750(11) 0.7369(3) 0.037(3) Uani 1 1 d . . . . . C14D C 0.3030(12) 0.1182(9) 0.7198(2) 0.021(2) Uani 1 1 d . . . . . H14D H 0.315069 0.216272 0.723190 0.025 Uiso 1 1 calc R U . . . C15D C 0.4326(16) 0.0411(10) 0.7448(3) 0.039(3) Uani 1 1 d . . . . . H15G H 0.541813 0.093049 0.744500 0.047 Uiso 1 1 calc R U . . . H15H H 0.459194 -0.050215 0.737755 0.047 Uiso 1 1 calc R U . . . C16D C 0.3245(17) 0.0305(11) 0.7845(3) 0.050(3) Uani 1 1 d . . . . . H16G H 0.314405 -0.065701 0.795219 0.060 Uiso 1 1 calc R U . . . H16H H 0.386119 0.081754 0.800758 0.060 Uiso 1 1 calc R U . . . C17D C 0.1512(13) 0.0887(9) 0.7792(2) 0.025(2) Uani 1 1 d . . . . . H17D H 0.155131 0.187521 0.782227 0.029 Uiso 1 1 calc R U . . . C18D C 0.0082(15) 0.0178(10) 0.8066(3) 0.037(3) Uani 1 1 d . . . . . H18D H 0.011549 -0.081924 0.804477 0.044 Uiso 1 1 calc R U . . . C19D C 0.0657(19) 0.0379(12) 0.8455(3) 0.064(4) Uani 1 1 d D . . . . H19G H 0.172676 -0.015585 0.849362 0.076 Uiso 1 1 calc R U . . . H19H H 0.097622 0.134860 0.844988 0.076 Uiso 1 1 calc R U . . . C20D C -0.0591(16) 0.0009(9) 0.8787(3) 0.046(3) Uani 1 1 d D . . . . H20G H -0.001349 0.020712 0.900152 0.056 Uiso 1 1 calc R U . . . H20H H -0.162365 0.059942 0.876615 0.056 Uiso 1 1 calc R U . . . C21D C -0.1181(12) -0.1466(9) 0.8843(3) 0.055(3) Uani 1 1 d D . . . . H21D H -0.179566 -0.157835 0.862394 0.065 Uiso 1 1 calc R U . . . C22D C -0.2568(13) -0.1792(10) 0.9151(3) 0.058(4) Uani 1 1 d D . . . . H22D H -0.200324 -0.161398 0.937158 0.069 Uiso 1 1 calc R U . . . C23D C -0.4135(16) -0.0843(14) 0.9130(5) 0.111(7) Uani 1 1 d D . . . . H23J H -0.373531 0.010399 0.908339 0.166 Uiso 1 1 calc R U . . . H23K H -0.483939 -0.097580 0.935745 0.166 Uiso 1 1 calc R U . . . H23L H -0.483240 -0.104851 0.893611 0.166 Uiso 1 1 calc R U . . . C24D C -0.3068(18) -0.3280(10) 0.9212(4) 0.076(4) Uani 1 1 d D . . . . H24J H -0.395458 -0.343060 0.941127 0.091 Uiso 1 1 calc R U . . . H24K H -0.352738 -0.354484 0.899519 0.091 Uiso 1 1 calc R U . . . H24L H -0.204542 -0.382937 0.927046 0.091 Uiso 1 1 calc R U . . . C25D C 0.0296(16) -0.2496(15) 0.8839(4) 0.105(4) Uani 1 1 d D . . . . H25G H -0.018042 -0.342287 0.883926 0.126 Uiso 1 1 calc R U . . . H25H H 0.106724 -0.227925 0.861912 0.126 Uiso 1 1 calc R U . . . C26D C 0.131(2) -0.2442(16) 0.9167(4) 0.105(4) Uani 1 1 d D . . . . H26K H 0.227384 -0.179374 0.910851 0.157 Uiso 1 1 calc R U . . . H26L H 0.177507 -0.334732 0.924274 0.157 Uiso 1 1 calc R U . . . H26M H 0.055088 -0.215171 0.936102 0.157 Uiso 1 1 calc R U . . . C27D C -0.1721(17) 0.0660(13) 0.8007(4) 0.068(4) Uani 1 1 d . . . . . H27K H -0.181399 0.162095 0.804280 0.102 Uiso 1 1 calc R U . . . H27L H -0.253896 0.012126 0.817649 0.102 Uiso 1 1 calc R U . . . H27M H -0.199114 0.055231 0.776167 0.102 Uiso 1 1 calc R U . . . C28D C 0.0763(13) -0.0811(10) 0.7344(3) 0.033(2) Uani 1 1 d . . . . . H28J H 0.072150 -0.095367 0.709260 0.050 Uiso 1 1 calc R U . . . H28K H -0.035872 -0.105320 0.747182 0.050 Uiso 1 1 calc R U . . . H28L H 0.166912 -0.138393 0.745309 0.050 Uiso 1 1 calc R U . . . C29D C 0.1529(15) 0.0563(10) 0.6066(3) 0.041(3) Uani 1 1 d . . . . . H29J H 0.177131 0.054522 0.580845 0.062 Uiso 1 1 calc R U . . . H29K H 0.028545 0.042965 0.612702 0.062 Uiso 1 1 calc R U . . . H29L H 0.217327 -0.016632 0.619798 0.062 Uiso 1 1 calc R U . . . O1 O 0.437(2) 0.9724(16) 0.4684(5) 0.154(6) Uani 1 1 d . . . . . O2 O 0.1835(14) 1.0188(11) 0.4950(3) 0.089(3) Uani 1 1 d . . . . . H2O H 0.183069 1.079224 0.477471 0.106 Uiso 1 1 calc R U . . . C1 C 0.317(2) 0.9268(14) 0.4893(5) 0.070(4) Uani 1 1 d . . . . . C4 C 0.3077(17) 0.7918(12) 0.5111(3) 0.055(3) Uani 1 1 d . . . . . H4A H 0.410184 0.781866 0.525578 0.066 Uiso 1 1 calc R U . . . H4B H 0.315335 0.720763 0.494767 0.066 Uiso 1 1 calc R U . . . C5 C 0.137(2) 0.7638(14) 0.5376(4) 0.071(4) Uani 1 1 d . . . . . H5A H 0.034901 0.762818 0.523564 0.107 Uiso 1 1 calc R U . . . H5B H 0.123917 0.835937 0.553235 0.107 Uiso 1 1 calc R U . . . H5C H 0.146802 0.675719 0.552291 0.107 Uiso 1 1 calc R U . . . N1W N 0.770(2) -0.0180(14) 0.5465(5) 0.116(6) Uani 1 1 d . . . . . C1W C 0.746(3) 0.0610(18) 0.5196(6) 0.103(7) Uani 1 1 d . . . . . C2W C 0.761(2) 0.1761(13) 0.4888(4) 0.070(4) Uani 1 1 d . . . . . H2WA H 0.848431 0.152539 0.470551 0.105 Uiso 1 1 calc R U . . . H2WB H 0.796124 0.259928 0.497806 0.105 Uiso 1 1 calc R U . . . H2WC H 0.649176 0.189976 0.478298 0.105 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 O1A 0.037(4) 0.024(3) 0.026(3) -0.001(3) 0.008(3) -0.003(3) C1A 0.023(5) 0.020(4) 0.024(5) -0.010(3) 0.010(4) -0.002(3) C2A 0.045(7) 0.031(5) 0.041(6) 0.005(4) -0.006(5) -0.002(4) C3A 0.036(7) 0.041(6) 0.041(6) -0.005(5) 0.007(5) -0.015(5) C4A 0.018(5) 0.010(4) 0.032(5) -0.010(4) -0.008(4) 0.008(4) C5A 0.037(7) 0.022(5) 0.038(6) -0.005(4) 0.006(5) -0.002(5) C6A 0.015(5) 0.044(6) 0.028(5) 0.006(4) 0.004(4) -0.006(5) C7A 0.037(7) 0.039(6) 0.027(5) 0.005(4) -0.010(5) 0.011(5) C8A 0.046(7) 0.023(5) 0.054(7) -0.007(5) -0.008(6) 0.000(5) C9A 0.033(6) 0.015(4) 0.040(6) -0.002(4) -0.009(5) 0.002(4) C10A 0.040(7) 0.013(4) 0.033(5) -0.005(4) -0.009(5) -0.005(4) C11A 0.054(8) 0.022(5) 0.046(7) -0.003(5) -0.009(6) -0.011(5) C12A 0.020(5) 0.031(5) 0.029(5) -0.008(4) -0.005(4) -0.003(4) C13A 0.025(5) 0.008(4) 0.018(4) 0.000(3) -0.005(4) 0.002(4) C14A 0.019(5) 0.021(4) 0.030(5) -0.001(4) -0.001(4) -0.009(4) C15A 0.041(7) 0.034(5) 0.038(6) -0.009(5) -0.009(5) 0.004(5) C16A 0.037(7) 0.035(5) 0.026(5) 0.002(4) -0.001(5) 0.002(5) C17A 0.023(6) 0.012(4) 0.047(6) -0.010(4) 0.003(5) 0.002(4) C18A 0.063(8) 0.033(5) 0.022(5) -0.001(4) -0.012(5) 0.007(6) C19A 0.067(10) 0.049(7) 0.050(8) -0.003(6) 0.003(7) -0.010(7) C20A 0.065(10) 0.050(7) 0.061(8) -0.005(6) -0.002(7) -0.003(7) C21A 0.053(9) 0.072(9) 0.056(8) -0.002(7) -0.008(7) -0.003(7) C22A 0.068(10) 0.059(8) 0.057(8) -0.005(7) 0.004(7) -0.009(7) C23A 0.067(10) 0.060(8) 0.062(9) -0.002(7) 0.001(8) 0.000(7) C24A 0.069(10) 0.070(9) 0.068(9) -0.011(7) 0.002(8) -0.004(8) C25A 0.087(12) 0.056(8) 0.064(9) 0.015(7) 0.004(9) -0.013(8) C26A 0.069(11) 0.082(11) 0.077(11) 0.007(9) 0.000(9) -0.005(9) C27A 0.071(10) 0.041(7) 0.061(8) -0.001(6) -0.019(8) 0.001(7) C28A 0.068(9) 0.046(7) 0.043(7) 0.001(5) -0.016(7) 0.006(6) C29A 0.073(9) 0.028(5) 0.042(6) -0.013(5) -0.007(6) 0.006(6) O1B 0.052(5) 0.027(3) 0.032(4) 0.003(3) 0.006(4) -0.009(3) C1B 0.033(6) 0.022(5) 0.034(6) 0.003(4) -0.009(5) -0.009(4) C2B 0.025(6) 0.024(5) 0.054(7) -0.011(5) -0.004(5) 0.010(4) C3B 0.035(7) 0.049(7) 0.057(8) 0.001(6) -0.003(6) -0.002(6) C4B 0.039(7) 0.035(6) 0.050(7) -0.019(5) 0.003(6) 0.001(5) C5B 0.029(6) 0.029(5) 0.043(6) 0.004(5) -0.001(5) 0.007(5) C6B 0.042(7) 0.052(7) 0.031(6) -0.002(5) -0.002(5) -0.018(6) C7B 0.058(9) 0.038(6) 0.045(7) 0.008(5) -0.019(7) 0.005(6) C8B 0.025(6) 0.019(4) 0.038(6) -0.002(4) -0.008(5) 0.011(4) C9B 0.025(4) 0.011(3) 0.035(4) -0.011(3) 0.000(3) 0.000(3) C10B 0.031(6) 0.016(4) 0.018(4) -0.007(3) 0.000(4) -0.007(4) C11B 0.051(7) 0.034(5) 0.026(5) -0.010(4) -0.002(5) 0.009(5) C12B 0.014(6) 0.040(6) 0.056(7) -0.007(5) 0.004(5) 0.004(5) C13B 0.021(6) 0.030(5) 0.027(5) -0.010(4) -0.005(4) -0.002(4) C14B 0.025(4) 0.011(3) 0.035(4) -0.011(3) 0.000(3) 0.000(3) C15B 0.038(7) 0.040(6) 0.032(6) -0.001(5) -0.006(5) -0.011(5) C16B 0.016(5) 0.028(5) 0.048(6) 0.006(5) -0.009(5) 0.000(4) C17B 0.027(6) 0.048(6) 0.028(5) 0.004(5) 0.003(5) 0.007(5) C18B 0.034(7) 0.057(7) 0.046(7) -0.021(6) 0.003(6) -0.002(6) C19B 0.090(13) 0.108(13) 0.064(10) 0.006(9) 0.008(10) 0.008(11) C20B 0.131(18) 0.109(15) 0.086(13) -0.010(11) 0.006(13) -0.018(13) C21B 0.142(13) 0.090(12) 0.082(12) 0.011(10) -0.009(9) -0.013(12) C22B 0.132(19) 0.121(17) 0.103(15) 0.008(14) -0.003(10) 0.004(15) C23B 0.19(3) 0.16(2) 0.100(16) -0.028(16) -0.017(16) 0.06(2) C24B 0.107(18) 0.20(3) 0.14(2) -0.015(18) -0.015(16) -0.029(18) C25B 0.148(16) 0.136(19) 0.114(18) 0.000(15) -0.022(15) -0.004(16) C26B 0.14(2) 0.116(17) 0.125(18) 0.003(14) -0.027(16) -0.016(14) C27B 0.055(8) 0.038(6) 0.061(8) -0.015(6) -0.004(7) -0.011(6) C28B 0.065(8) 0.018(4) 0.025(5) -0.007(4) 0.006(5) -0.002(5) C29B 0.068(9) 0.013(4) 0.055(7) 0.004(4) -0.008(7) 0.009(5) O1C 0.049(5) 0.030(4) 0.050(5) -0.003(3) -0.008(4) -0.009(4) C1C 0.026(6) 0.041(6) 0.017(5) 0.011(4) -0.004(4) -0.005(5) C6C 0.037(7) 0.036(6) 0.056(7) -0.017(5) -0.009(6) 0.009(5) C5C 0.018(6) 0.038(6) 0.039(6) 0.001(5) -0.002(5) 0.011(5) C4C 0.038(7) 0.019(5) 0.049(7) -0.004(4) -0.001(6) 0.008(5) C3C 0.043(7) 0.024(5) 0.063(8) -0.016(5) -0.007(6) 0.011(5) C2C 0.019(6) 0.043(6) 0.034(6) 0.002(5) -0.007(5) 0.007(5) C7C 0.051(8) 0.024(5) 0.037(6) 0.001(4) -0.026(6) 0.017(5) C8C 0.027(6) 0.015(4) 0.031(5) 0.008(4) -0.003(5) 0.008(4) C9C 0.032(4) 0.017(3) 0.035(4) 0.001(3) -0.007(3) 0.006(3) C10C 0.032(4) 0.017(3) 0.035(4) 0.001(3) -0.007(3) 0.006(3) C11C 0.058(8) 0.024(5) 0.063(8) -0.019(5) -0.008(7) -0.001(5) C12C 0.037(7) 0.025(5) 0.041(6) -0.004(4) -0.007(5) 0.010(5) C13C 0.025(6) 0.019(4) 0.039(6) -0.003(4) -0.003(5) 0.000(4) C14C 0.068(9) 0.017(5) 0.037(6) -0.006(4) 0.007(6) -0.013(5) C15C 0.062(9) 0.039(6) 0.040(7) -0.017(5) 0.004(6) -0.016(6) C16C 0.046(8) 0.046(6) 0.047(7) -0.006(5) 0.017(6) -0.017(6) C17C 0.050(8) 0.031(5) 0.041(6) -0.002(5) 0.002(6) 0.002(5) C18C 0.058(8) 0.033(6) 0.038(6) -0.004(5) -0.006(6) -0.002(5) C19C 0.091(12) 0.062(9) 0.073(10) -0.005(8) 0.016(9) -0.003(8) C20C 0.157(19) 0.101(14) 0.055(10) -0.002(9) -0.004(11) -0.013(13) C21C 0.102(9) 0.106(13) 0.046(9) 0.003(8) 0.002(9) 0.010(11) C22C 0.105(10) 0.076(10) 0.065(10) -0.002(8) 0.002(10) -0.016(10) C23C 0.104(15) 0.121(16) 0.087(13) 0.002(11) -0.004(11) -0.011(12) C24C 0.085(12) 0.090(12) 0.079(11) -0.012(9) 0.010(10) -0.003(10) C25C 0.080(9) 0.132(16) 0.079(12) -0.002(11) 0.007(10) 0.000(11) C26C 0.084(10) 0.146(18) 0.124(17) -0.013(14) 0.006(13) -0.011(13) C27C 0.037(7) 0.050(7) 0.046(7) -0.016(5) 0.001(6) 0.007(6) C28C 0.027(4) 0.027(3) 0.036(4) -0.004(3) -0.003(3) -0.002(3) C29C 0.027(4) 0.027(3) 0.036(4) -0.004(3) -0.003(3) -0.002(3) O1D 0.056(5) 0.032(4) 0.039(4) -0.003(3) -0.002(4) -0.018(4) C1D 0.036(5) 0.020(3) 0.051(5) 0.001(3) -0.003(4) -0.012(3) C2D 0.036(5) 0.020(3) 0.051(5) 0.001(3) -0.003(4) -0.012(3) C3D 0.029(6) 0.035(5) 0.028(5) 0.009(4) -0.001(5) 0.005(5) C4D 0.035(7) 0.023(5) 0.051(7) 0.001(5) 0.002(5) -0.017(5) C5D 0.031(6) 0.011(4) 0.035(5) 0.005(4) -0.003(5) -0.004(4) C6D 0.045(7) 0.030(5) 0.039(6) 0.003(5) -0.019(6) 0.005(5) C7D 0.048(8) 0.043(6) 0.059(8) -0.005(6) 0.006(7) -0.009(6) C8D 0.033(6) 0.022(5) 0.044(6) -0.003(4) 0.008(5) -0.007(5) C9D 0.043(7) 0.018(4) 0.036(6) 0.011(4) -0.010(5) -0.004(5) C10D 0.041(7) 0.026(5) 0.053(7) 0.001(5) 0.002(6) -0.008(5) C11D 0.041(7) 0.048(6) 0.032(6) -0.003(5) -0.013(5) -0.005(6) C12D 0.031(6) 0.034(5) 0.028(5) 0.000(4) -0.002(5) 0.001(5) C13D 0.049(8) 0.040(6) 0.021(5) 0.004(4) -0.003(5) -0.002(5) C14D 0.023(6) 0.024(4) 0.016(4) 0.001(4) -0.005(4) -0.002(4) C15D 0.064(8) 0.021(5) 0.032(6) -0.004(4) 0.004(6) -0.015(5) C16D 0.071(10) 0.033(6) 0.042(7) -0.001(5) 0.005(7) -0.007(6) C17D 0.031(6) 0.014(4) 0.030(5) -0.007(4) -0.006(5) 0.007(4) C18D 0.048(8) 0.027(5) 0.032(6) 0.006(4) 0.004(5) 0.007(5) C19D 0.092(11) 0.047(7) 0.049(8) 0.004(6) -0.001(8) -0.025(7) C20D 0.071(9) 0.029(5) 0.039(6) 0.001(5) -0.015(6) 0.004(6) C21D 0.047(8) 0.059(8) 0.055(8) -0.007(6) 0.010(7) 0.012(7) C22D 0.052(9) 0.051(7) 0.070(9) -0.001(6) -0.010(7) -0.006(7) C23D 0.041(10) 0.142(17) 0.145(18) -0.004(14) 0.015(11) -0.017(11) C24D 0.089(12) 0.050(8) 0.086(11) -0.006(7) 0.003(9) -0.008(8) C25D 0.138(13) 0.072(8) 0.112(11) -0.029(7) -0.026(9) -0.012(8) C26D 0.138(13) 0.072(8) 0.112(11) -0.029(7) -0.026(9) -0.012(8) C27D 0.048(9) 0.047(7) 0.103(12) 0.019(7) -0.013(8) 0.018(7) C28D 0.021(6) 0.034(5) 0.044(6) -0.005(5) 0.004(5) -0.002(4) C29D 0.037(7) 0.031(6) 0.054(7) 0.005(5) -0.011(6) 0.001(5) O1 0.142(14) 0.124(12) 0.184(17) -0.007(11) 0.056(13) 0.026(11) O2 0.077(8) 0.084(7) 0.094(8) 0.020(6) 0.013(6) -0.003(6) C1 0.070(11) 0.048(8) 0.093(12) -0.016(8) 0.013(9) 0.018(8) C4 0.061(9) 0.042(7) 0.062(8) -0.005(6) -0.007(7) 0.000(6) C5 0.091(12) 0.055(8) 0.067(9) -0.011(7) 0.007(9) 0.008(8) N1W 0.107(13) 0.062(9) 0.166(17) 0.014(10) 0.037(12) -0.002(8) C1W 0.121(17) 0.063(11) 0.114(15) 0.007(10) 0.040(13) -0.002(11) C2W 0.092(12) 0.049(7) 0.066(9) 0.009(7) -0.001(8) -0.005(8) 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' N N 0.0061 0.0033 '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 C1A O1A H1AO 109.5 . . ? C2A C1A O1A 121.8(8) . . ? C2A C1A C6A 107.3(8) . . ? O1A C1A C6A 110.0(7) . . ? C2A C1A H1A 105.5 . . ? O1A C1A H1A 105.5 . . ? C6A C1A H1A 105.5 . . ? C1A C2A C3A 119.3(10) . . ? C1A C2A H2A 107.5 . . ? C3A C2A H2A 107.5 . . ? C1A C2A H2B 107.5 . . ? C3A C2A H2B 107.5 . . ? H2A C2A H2B 107.0 . . ? C2A C3A C4A 112.2(9) . . ? C2A C3A H3AA 109.2 . . ? C4A C3A H3AA 109.2 . . ? C2A C3A H3AB 109.2 . . ? C4A C3A H3AB 109.2 . . ? H3AA C3A H3AB 107.9 . . ? C5A C4A C3A 111.7(8) . . ? C5A C4A C29A 109.8(8) . . ? C3A C4A C29A 108.5(8) . . ? C5A C4A C10A 108.6(8) . . ? C3A C4A C10A 106.8(7) . . ? C29A C4A C10A 111.4(7) . . ? C7A C5A C4A 125.9(9) . . ? C7A C5A C6A 115.5(9) . . ? C4A C5A C6A 118.1(9) . . ? C5A C6A C1A 109.9(8) . . ? C5A C6A H6AA 109.7 . . ? C1A C6A H6AA 109.7 . . ? C5A C6A H6AB 109.7 . . ? C1A C6A H6AB 109.7 . . ? H6AA C6A H6AB 108.2 . . ? C5A C7A C8A 122.5(10) . . ? C5A C7A H7A 118.8 . . ? C8A C7A H7A 118.8 . . ? C9A C8A C7A 116.0(10) . . ? C9A C8A H8AA 108.3 . . ? C7A C8A H8AA 108.3 . . ? C9A C8A H8AB 108.3 . . ? C7A C8A H8AB 108.3 . . ? H8AA C8A H8AB 107.4 . . ? C8A C9A C14A 116.5(9) . . ? C8A C9A C10A 111.9(8) . . ? C14A C9A C10A 105.4(7) . . ? C8A C9A H9A 107.6 . . ? C14A C9A H9A 107.6 . . ? C10A C9A H9A 107.6 . . ? C11A C10A C4A 115.2(9) . . ? C11A C10A C9A 111.7(8) . . ? C4A C10A C9A 110.4(7) . . ? C11A C10A H10A 106.3 . . ? C4A C10A H10A 106.3 . . ? C9A C10A H10A 106.3 . . ? C10A C11A C12A 115.4(10) . . ? C10A C11A H11A 108.4 . . ? C12A C11A H11A 108.4 . . ? C10A C11A H11B 108.4 . . ? C12A C11A H11B 108.4 . . ? H11A C11A H11B 107.5 . . ? C13A C12A C11A 108.5(8) . . ? C13A C12A H12A 110.0 . . ? C11A C12A H12A 110.0 . . ? C13A C12A H12B 110.0 . . ? C11A C12A H12B 110.0 . . ? H12A C12A H12B 108.4 . . ? C12A C13A C14A 110.5(7) . . ? C12A C13A C28A 109.3(8) . . ? C14A C13A C28A 112.8(8) . . ? C12A C13A C17A 115.4(7) . . ? C14A C13A C17A 97.8(7) . . ? C28A C13A C17A 110.8(7) . . ? C13A C14A C9A 116.8(8) . . ? C13A C14A C15A 108.1(7) . . ? C9A C14A C15A 116.3(8) . . ? C13A C14A H14A 104.7 . . ? C9A C14A H14A 104.7 . . ? C15A C14A H14A 104.7 . . ? C16A C15A C14A 100.9(8) . . ? C16A C15A H15A 111.6 . . ? C14A C15A H15A 111.6 . . ? C16A C15A H15B 111.6 . . ? C14A C15A H15B 111.6 . . ? H15A C15A H15B 109.4 . . ? C15A C16A C17A 107.9(8) . . ? C15A C16A H16A 110.1 . . ? C17A C16A H16A 110.1 . . ? C15A C16A H16B 110.1 . . ? C17A C16A H16B 110.1 . . ? H16A C16A H16B 108.4 . . ? C16A C17A C13A 104.3(7) . . ? C16A C17A C18A 108.3(8) . . ? C13A C17A C18A 118.9(7) . . ? C16A C17A H17A 108.3 . . ? C13A C17A H17A 108.3 . . ? C18A C17A H17A 108.3 . . ? C27A C18A C17A 111.3(9) . . ? C27A C18A C19A 108.4(10) . . ? C17A C18A C19A 110.1(9) . . ? C27A C18A H18A 109.0 . . ? C17A C18A H18A 109.0 . . ? C19A C18A H18A 109.0 . . ? C20A C19A C18A 114.7(10) . . ? C20A C19A H19A 108.6 . . ? C18A C19A H19A 108.6 . . ? C20A C19A H19B 108.6 . . ? C18A C19A H19B 108.6 . . ? H19A C19A H19B 107.6 . . ? C19A C20A C21A 111.5(10) . . ? C19A C20A H20A 109.3 . . ? C21A C20A H20A 109.3 . . ? C19A C20A H20B 109.3 . . ? C21A C20A H20B 109.3 . . ? H20A C20A H20B 108.0 . . ? C25A C21A C22A 117.6(12) . . ? C25A C21A C20A 110.6(11) . . ? C22A C21A C20A 108.3(10) . . ? C25A C21A H21A 106.6 . . ? C22A C21A H21A 106.6 . . ? C20A C21A H21A 106.6 . . ? C24A C22A C23A 107.8(12) . . ? C24A C22A C21A 110.1(12) . . ? C23A C22A C21A 112.9(11) . . ? C24A C22A H22A 108.7 . . ? C23A C22A H22A 108.7 . . ? C21A C22A H22A 108.7 . . ? 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 . . ? C26A C25A C21A 116.1(13) . . ? C26A C25A H25A 108.3 . . ? C21A C25A H25A 108.3 . . ? C26A C25A H25B 108.3 . . ? C21A C25A H25B 108.3 . . ? H25A C25A H25B 107.4 . . ? 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 112.1(8) . . ? O1B C1B C2B 111.5(8) . . ? C6B C1B C2B 107.9(9) . . ? O1B C1B H1B 108.4 . . ? C6B C1B H1B 108.4 . . ? C2B C1B H1B 108.4 . . ? C3B C2B C1B 113.8(9) . . ? C3B C2B H2BA 108.8 . . ? C1B C2B H2BA 108.8 . . ? C3B C2B H2BB 108.8 . . ? C1B C2B H2BB 108.8 . . ? H2BA C2B H2BB 107.7 . . ? C2B C3B C4B 114.2(9) . . ? C2B C3B H3BA 108.7 . . ? C4B C3B H3BA 108.7 . . ? C2B C3B H3BB 108.7 . . ? C4B C3B H3BB 108.7 . . ? H3BA C3B H3BB 107.6 . . ? C5B C4B C10B 110.2(9) . . ? C5B C4B C3B 110.0(9) . . ? C10B C4B C3B 112.1(8) . . ? C5B C4B C29B 107.5(9) . . ? C10B C4B C29B 112.8(8) . . ? C3B C4B C29B 103.9(9) . . ? C7B C5B C4B 124.1(11) . . ? C7B C5B C6B 118.6(10) . . ? C4B C5B C6B 117.3(10) . . ? C1B C6B C5B 114.0(8) . . ? C1B C6B H6BA 108.8 . . ? C5B C6B H6BA 108.8 . . ? C1B C6B H6BB 108.8 . . ? C5B C6B H6BB 108.8 . . ? H6BA C6B H6BB 107.7 . . ? C5B C7B C8B 126.4(12) . . ? C5B C7B H7B 116.8 . . ? C8B C7B H7B 116.8 . . ? C7B C8B C9B 109.9(9) . . ? C7B C8B H8BA 109.7 . . ? C9B C8B H8BA 109.7 . . ? C7B C8B H8BB 109.7 . . ? C9B C8B H8BB 109.7 . . ? H8BA C8B H8BB 108.2 . . ? C10B C9B C14B 110.4(7) . . ? C10B C9B C8B 111.3(7) . . ? C14B C9B C8B 111.3(8) . . ? C10B C9B H9B 107.9 . . ? C14B C9B H9B 107.9 . . ? C8B C9B H9B 107.9 . . ? C9B C10B C4B 114.1(8) . . ? C9B C10B C11B 111.1(7) . . ? C4B C10B C11B 113.5(8) . . ? C9B C10B H10B 105.8 . . ? C4B C10B H10B 105.8 . . ? C11B C10B H10B 105.8 . . ? C12B C11B C10B 112.9(8) . . ? C12B C11B H11C 109.0 . . ? C10B C11B H11C 109.0 . . ? C12B C11B H11D 109.0 . . ? C10B C11B H11D 109.0 . . ? H11C C11B H11D 107.8 . . ? C13B C12B C11B 109.7(8) . . ? C13B C12B H12C 109.7 . . ? C11B C12B H12C 109.7 . . ? C13B C12B H12D 109.7 . . ? C11B C12B H12D 109.7 . . ? H12C C12B H12D 108.2 . . ? C14B C13B C12B 109.0(8) . . ? C14B C13B C28B 113.0(8) . . ? C12B C13B C28B 109.7(8) . . ? C14B C13B C17B 100.8(8) . . ? C12B C13B C17B 116.5(8) . . ? C28B C13B C17B 107.7(8) . . ? C13B C14B C9B 117.5(8) . . ? C13B C14B C15B 104.3(8) . . ? C9B C14B C15B 120.6(7) . . ? C13B C14B H14B 104.2 . . ? C9B C14B H14B 104.2 . . ? C15B C14B H14B 104.2 . . ? C16B C15B C14B 103.6(8) . . ? C16B C15B H15C 111.0 . . ? C14B C15B H15C 111.0 . . ? C16B C15B H15D 111.0 . . ? C14B C15B H15D 111.0 . . ? H15C C15B H15D 109.0 . . ? C17B C16B C15B 107.4(8) . . ? C17B C16B H16C 110.2 . . ? C15B C16B H16C 110.2 . . ? C17B C16B H16D 110.2 . . ? C15B C16B H16D 110.2 . . ? H16C C16B H16D 108.5 . . ? C16B C17B C18B 114.0(9) . . ? C16B C17B C13B 106.8(8) . . ? C18B C17B C13B 120.2(9) . . ? C16B C17B H17B 104.8 . . ? C18B C17B H17B 104.8 . . ? C13B C17B H17B 104.8 . . ? C19B C18B C17B 112.5(10) . . ? C19B C18B C27B 108.1(11) . . ? C17B C18B C27B 112.7(9) . . ? C19B C18B H18B 107.8 . . ? C17B C18B H18B 107.8 . . ? C27B C18B H18B 107.8 . . ? C18B C19B C20B 118.7(12) . . ? C18B C19B H19C 107.6 . . ? C20B C19B H19C 107.6 . . ? C18B C19B H19D 107.6 . . ? C20B C19B H19D 107.6 . . ? H19C C19B H19D 107.1 . . ? C21B C20B C19B 114.2(11) . . ? C21B C20B H20C 108.7 . . ? C19B C20B H20C 108.7 . . ? C21B C20B H20D 108.7 . . ? C19B C20B H20D 108.7 . . ? H20C C20B H20D 107.6 . . ? C22B C21B C20B 115.1(9) . . ? C22B C21B C25B 113.7(9) . . ? C20B C21B C25B 114.6(14) . . ? C22B C21B H21B 103.9 . . ? C20B C21B H21B 103.9 . . ? C25B C21B H21B 103.9 . . ? C21B C22B C24B 114.4(11) . . ? C21B C22B C23B 108.2(9) . . ? C24B C22B C23B 107.8(10) . . ? C21B C22B H22B 108.8 . . ? C24B C22B H22B 108.8 . . ? C23B C22B H22B 108.8 . . ? 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 106.1(10) . . ? C21B C25B H25C 110.5 . . ? C26B C25B H25C 110.5 . . ? 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 H1OC 109.5 . . ? O1C C1C C2C 112.9(8) . . ? O1C C1C C6C 109.1(8) . . ? C2C C1C C6C 112.4(8) . . ? O1C C1C H1C 107.4 . . ? C2C C1C H1C 107.4 . . ? C6C C1C H1C 107.4 . . ? C1C C6C C5C 112.1(9) . . ? C1C C6C H6CA 109.2 . . ? C5C C6C H6CA 109.2 . . ? C1C C6C H6CB 109.2 . . ? C5C C6C H6CB 109.2 . . ? H6CA C6C H6CB 107.9 . . ? C7C C5C C4C 124.0(9) . . ? C7C C5C C6C 120.2(9) . . ? C4C C5C C6C 115.8(9) . . ? C5C C4C C29C 111.0(8) . . ? C5C C4C C3C 113.2(9) . . ? C29C C4C C3C 108.2(8) . . ? C5C C4C C10C 109.4(8) . . ? C29C C4C C10C 107.9(8) . . ? C3C C4C C10C 106.9(8) . . ? C2C C3C C4C 110.0(8) . . ? C2C C3C H3CA 109.7 . . ? C4C C3C H3CA 109.7 . . ? C2C C3C H3CB 109.7 . . ? C4C C3C H3CB 109.7 . . ? H3CA C3C H3CB 108.2 . . ? C1C C2C C3C 111.5(8) . . ? C1C C2C H2CA 109.3 . . ? C3C C2C H2CA 109.3 . . ? C1C C2C H2CB 109.3 . . ? C3C C2C H2CB 109.3 . . ? H2CA C2C H2CB 108.0 . . ? C5C C7C C8C 123.5(10) . . ? C5C C7C H7C 118.3 . . ? C8C C7C H7C 118.3 . . ? C7C C8C C9C 114.6(9) . . ? C7C C8C H8CA 108.6 . . ? C9C C8C H8CA 108.6 . . ? C7C C8C H8CB 108.6 . . ? C9C C8C H8CB 108.6 . . ? H8CA C8C H8CB 107.6 . . ? C10C C9C C14C 112.7(8) . . ? C10C C9C C8C 110.2(8) . . ? C14C C9C C8C 108.2(8) . . ? C10C C9C H9C 108.5 . . ? C14C C9C H9C 108.5 . . ? C8C C9C H9C 108.5 . . ? C9C C10C C11C 116.5(9) . . ? C9C C10C C4C 113.0(8) . . ? C11C C10C C4C 111.6(8) . . ? C9C C10C H10C 104.8 . . ? C11C C10C H10C 104.8 . . ? C4C C10C H10C 104.8 . . ? C12C C11C C10C 114.1(9) . . ? C12C C11C H11E 108.7 . . ? C10C C11C H11E 108.7 . . ? C12C C11C H11F 108.7 . . ? C10C C11C H11F 108.7 . . ? H11E C11C H11F 107.6 . . ? C11C C12C C13C 111.4(8) . . ? C11C C12C H12E 109.3 . . ? C13C C12C H12E 109.3 . . ? C11C C12C H12F 109.3 . . ? C13C C12C H12F 109.3 . . ? H12E C12C H12F 108.0 . . ? C12C C13C C17C 118.3(8) . . ? C12C C13C C28C 106.3(8) . . ? C17C C13C C28C 105.9(8) . . ? C12C C13C C14C 113.1(8) . . ? C17C C13C C14C 99.8(8) . . ? C28C C13C C14C 113.4(8) . . ? C15C C14C C9C 124.1(10) . . ? C15C C14C C13C 105.7(9) . . ? C9C C14C C13C 110.9(8) . . ? C15C C14C H14C 104.8 . . ? C9C C14C H14C 104.8 . . ? C13C C14C H14C 104.8 . . ? C14C C15C C16C 106.9(10) . . ? C14C C15C H15E 110.3 . . ? C16C C15C H15E 110.3 . . ? C14C C15C H15F 110.3 . . ? C16C C15C H15F 110.3 . . ? H15E C15C H15F 108.6 . . ? C15C C16C C17C 106.7(9) . . ? C15C C16C H16E 110.4 . . ? C17C C16C H16E 110.4 . . ? C15C C16C H16F 110.4 . . ? C17C C16C H16F 110.4 . . ? H16E C16C H16F 108.6 . . ? C18C C17C C13C 124.3(9) . . ? C18C C17C C16C 112.1(9) . . ? C13C C17C C16C 103.9(8) . . ? C18C C17C H17C 105.0 . . ? C13C C17C H17C 105.0 . . ? C16C C17C H17C 105.0 . . ? C17C C18C C27C 109.9(8) . . ? C17C C18C C19C 114.3(9) . . ? C27C C18C C19C 113.7(10) . . ? C17C C18C H18C 106.1 . . ? C27C C18C H18C 106.1 . . ? C19C C18C H18C 106.1 . . ? C20C C19C C18C 122.2(10) . . ? C20C C19C H19E 106.8 . . ? C18C C19C H19E 106.8 . . ? C20C C19C H19F 106.8 . . ? C18C C19C H19F 106.8 . . ? H19E C19C H19F 106.6 . . ? C19C C20C C21C 116.2(10) . . ? C19C C20C H20E 108.2 . . ? C21C C20C H20E 108.2 . . ? C19C C20C H20F 108.2 . . ? C21C C20C H20F 108.2 . . ? H20E C20C H20F 107.4 . . ? C22C C21C C20C 102.6(7) . . ? C22C C21C C25C 109.4(7) . . ? C20C C21C C25C 110.6(9) . . ? C22C C21C H21C 111.3 . . ? C20C C21C H21C 111.3 . . ? C25C C21C H21C 111.3 . . ? C23C C22C C21C 110.1(8) . . ? C23C C22C C24C 112.0(9) . . ? C21C C22C C24C 117.2(9) . . ? C23C C22C H22C 105.5 . . ? C21C C22C H22C 105.5 . . ? C24C C22C H22C 105.5 . . ? 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 106.3(8) . . ? C21C C25C H25E 110.5 . . ? C26C C25C H25E 110.5 . . ? C21C C25C H25F 110.5 . . ? C26C C25C H25F 110.5 . . ? H25E C25C H25F 108.7 . . ? C25C C26C H26H 109.5 . . ? C25C C26C H26I 109.5 . . ? H26H C26C H26I 109.5 . . ? C25C C26C H26J 109.5 . . ? H26H C26C H26J 109.5 . . ? H26I C26C H26J 109.5 . . ? C18C C27C H27H 109.5 . . ? C18C C27C H27I 109.5 . . ? H27H C27C H27I 109.5 . . ? C18C C27C H27J 109.5 . . ? H27H C27C H27J 109.5 . . ? H27I C27C H27J 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 112.3(9) . . ? O1D C1D C6D 112.6(9) . . ? C2D C1D C6D 104.8(8) . . ? O1D C1D H1D 109.0 . . ? C2D C1D H1D 109.0 . . ? C6D C1D H1D 109.0 . . ? C1D C2D C3D 109.7(9) . . ? C1D C2D H2DA 109.7 . . ? C3D C2D H2DA 109.7 . . ? C1D C2D H2DB 109.7 . . ? C3D C2D H2DB 109.7 . . ? H2DA C2D H2DB 108.2 . . ? C4D C3D C2D 116.0(9) . . ? C4D C3D H3DA 108.3 . . ? C2D C3D H3DA 108.3 . . ? C4D C3D H3DB 108.3 . . ? C2D C3D H3DB 108.3 . . ? H3DA C3D H3DB 107.4 . . ? C3D C4D C10D 110.4(9) . . ? C3D C4D C5D 107.9(8) . . ? C10D C4D C5D 112.0(9) . . ? C3D C4D C29D 111.5(9) . . ? C10D C4D C29D 108.7(8) . . ? C5D C4D C29D 106.3(8) . . ? C7D C5D C6D 115.5(9) . . ? C7D C5D C4D 126.7(9) . . ? C6D C5D C4D 117.8(9) . . ? C5D C6D C1D 111.7(9) . . ? C5D C6D H6DA 109.3 . . ? C1D C6D H6DA 109.3 . . ? C5D C6D H6DB 109.3 . . ? C1D C6D H6DB 109.3 . . ? H6DA C6D H6DB 107.9 . . ? C5D C7D C8D 116.4(10) . . ? C5D C7D H7D 121.8 . . ? C8D C7D H7D 121.8 . . ? C9D C8D C7D 117.4(9) . . ? C9D C8D H8DA 108.0 . . ? C7D C8D H8DA 108.0 . . ? C9D C8D H8DB 108.0 . . ? C7D C8D H8DB 108.0 . . ? H8DA C8D H8DB 107.2 . . ? C8D C9D C14D 109.2(8) . . ? C8D C9D C10D 113.8(8) . . ? C14D C9D C10D 106.5(8) . . ? C8D C9D H9D 109.1 . . ? C14D C9D H9D 109.1 . . ? C10D C9D H9D 109.1 . . ? C11D C10D C4D 119.0(10) . . ? C11D C10D C9D 114.3(9) . . ? C4D C10D C9D 108.6(9) . . ? C11D C10D H10D 104.4 . . ? C4D C10D H10D 104.4 . . ? C9D C10D H10D 104.4 . . ? C10D C11D C12D 117.6(9) . . ? C10D C11D H11G 107.9 . . ? C12D C11D H11G 107.9 . . ? C10D C11D H11H 107.9 . . ? C12D C11D H11H 107.9 . . ? H11G C11D H11H 107.2 . . ? C13D C12D C11D 112.2(9) . . ? C13D C12D H12G 109.2 . . ? C11D C12D H12G 109.2 . . ? C13D C12D H12H 109.2 . . ? C11D C12D H12H 109.2 . . ? H12G C12D H12H 107.9 . . ? C12D C13D C14D 108.3(8) . . ? C12D C13D C28D 109.8(9) . . ? C14D C13D C28D 112.5(8) . . ? C12D C13D C17D 120.0(9) . . ? C14D C13D C17D 98.7(8) . . ? C28D C13D C17D 107.3(7) . . ? C15D C14D C13D 105.6(7) . . ? C15D C14D C9D 117.4(8) . . ? C13D C14D C9D 116.9(8) . . ? C15D C14D H14D 105.3 . . ? C13D C14D H14D 105.3 . . ? C9D C14D H14D 105.3 . . ? C14D C15D C16D 102.3(9) . . ? C14D C15D H15G 111.3 . . ? C16D C15D H15G 111.3 . . ? C14D C15D H15H 111.3 . . ? C16D C15D H15H 111.3 . . ? H15G C15D H15H 109.2 . . ? C17D C16D C15D 107.7(9) . . ? C17D C16D H16G 110.2 . . ? C15D C16D H16G 110.2 . . ? C17D C16D H16H 110.2 . . ? C15D C16D H16H 110.2 . . ? H16G C16D H16H 108.5 . . ? C16D C17D C18D 112.5(8) . . ? C16D C17D C13D 104.8(8) . . ? C18D C17D C13D 113.9(8) . . ? C16D C17D H17D 108.5 . . ? C18D C17D H17D 108.5 . . ? C13D C17D H17D 108.5 . . ? C27D C18D C17D 114.6(9) . . ? C27D C18D C19D 112.6(11) . . ? C17D C18D C19D 106.4(9) . . ? C27D C18D H18D 107.6 . . ? C17D C18D H18D 107.6 . . ? C19D C18D H18D 107.6 . . ? C20D C19D C18D 120.4(10) . . ? C20D C19D H19G 107.2 . . ? C18D C19D H19G 107.2 . . ? C20D C19D H19H 107.2 . . ? C18D C19D H19H 107.2 . . ? H19G C19D H19H 106.9 . . ? C21D C20D C19D 114.4(9) . . ? C21D C20D H20G 108.7 . . ? C19D C20D H20G 108.7 . . ? C21D C20D H20H 108.7 . . ? C19D C20D H20H 108.7 . . ? H20G C20D H20H 107.6 . . ? C20D C21D C25D 114.2(10) . . ? C20D C21D C22D 114.1(8) . . ? C25D C21D C22D 114.4(8) . . ? C20D C21D H21D 104.2 . . ? C25D C21D H21D 104.2 . . ? C22D C21D H21D 104.2 . . ? C24D C22D C21D 112.9(8) . . ? C24D C22D C23D 113.0(9) . . ? C21D C22D C23D 113.9(9) . . ? C24D C22D H22D 105.3 . . ? C21D C22D H22D 105.3 . . ? C23D C22D H22D 105.3 . . ? 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 . . ? C26D C25D C21D 109.2(9) . . ? C26D C25D H25G 109.8 . . ? C21D C25D H25G 109.8 . . ? C26D C25D H25H 109.8 . . ? C21D C25D H25H 109.8 . . ? H25G C25D H25H 108.3 . . ? C25D C26D H26K 109.5 . . ? C25D C26D H26L 109.5 . . ? H26K C26D H26L 109.5 . . ? C25D C26D H26M 109.5 . . ? H26K C26D H26M 109.5 . . ? H26L C26D H26M 109.5 . . ? C18D C27D H27K 109.5 . . ? C18D C27D H27L 109.5 . . ? H27K C27D H27L 109.5 . . ? C18D C27D H27M 109.5 . . ? H27K C27D H27M 109.5 . . ? H27L C27D H27M 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 . . ? C1 O2 H2O 109.5 . . ? O1 C1 O2 115.0(14) . . ? O1 C1 C4 126.9(15) . . ? O2 C1 C4 117.8(14) . . ? C1 C4 C5 115.4(11) . . ? C1 C4 H4A 108.4 . . ? C5 C4 H4A 108.4 . . ? C1 C4 H4B 108.4 . . ? C5 C4 H4B 108.4 . . ? H4A C4 H4B 107.5 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N1W C1W C2W 164(2) . . ? C1W C2W H2WA 109.5 . . ? C1W C2W H2WB 109.5 . . ? H2WA C2W H2WB 109.5 . . ? C1W C2W H2WC 109.5 . . ? H2WA C2W H2WC 109.5 . . ? H2WB C2W H2WC 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 O1A C1A 1.400(10) . ? O1A H1AO 0.8200 . ? C1A C2A 1.372(14) . ? C1A C6A 1.594(12) . ? C1A H1A 0.9800 . ? C2A C3A 1.500(14) . ? C2A H2A 0.9700 . ? C2A H2B 0.9700 . ? C3A C4A 1.503(13) . ? C3A H3AA 0.9700 . ? C3A H3AB 0.9700 . ? C4A C5A 1.481(14) . ? C4A C29A 1.583(12) . ? C4A C10A 1.589(13) . ? C5A C7A 1.340(14) . ? C5A C6A 1.567(13) . ? C6A H6AA 0.9700 . ? C6A H6AB 0.9700 . ? C7A C8A 1.515(14) . ? C7A H7A 0.9300 . ? C8A C9A 1.473(14) . ? C8A H8AA 0.9700 . ? C8A H8AB 0.9700 . ? C9A C14A 1.519(13) . ? C9A C10A 1.634(14) . ? C9A H9A 0.9800 . ? C10A C11A 1.442(15) . ? C10A H10A 0.9800 . ? C11A C12A 1.536(14) . ? C11A H11A 0.9700 . ? C11A H11B 0.9700 . ? C12A C13A 1.471(12) . ? C12A H12A 0.9700 . ? C12A H12B 0.9700 . ? C13A C14A 1.493(13) . ? C13A C28A 1.537(13) . ? C13A C17A 1.555(12) . ? C14A C15A 1.546(14) . ? C14A H14A 0.9800 . ? C15A C16A 1.528(14) . ? C15A H15A 0.9700 . ? C15A H15B 0.9700 . ? C16A C17A 1.538(14) . ? C16A H16A 0.9700 . ? C16A H16B 0.9700 . ? C17A C18A 1.599(14) . ? C17A H17A 0.9800 . ? C18A C27A 1.493(17) . ? C18A C19A 1.585(15) . ? C18A H18A 0.9800 . ? C19A C20A 1.510(17) . ? C19A H19A 0.9700 . ? C19A H19B 0.9700 . ? C20A C21A 1.630(17) . ? C20A H20A 0.9700 . ? C20A H20B 0.9700 . ? C21A C25A 1.470(19) . ? C21A C22A 1.537(18) . ? C21A H21A 0.9800 . ? C22A C24A 1.437(17) . ? C22A C23A 1.529(18) . ? C22A H22A 0.9800 . ? C23A H23A 0.9600 . ? C23A H23B 0.9600 . ? C23A H23C 0.9600 . ? C24A H24A 0.9600 . ? C24A H24B 0.9600 . ? C24A H24C 0.9600 . ? C25A C26A 1.411(19) . ? C25A H25A 0.9700 . ? C25A H25B 0.9700 . ? C26A H26A 0.9600 . ? C26A H26B 0.9600 . ? C26A H26C 0.9600 . ? C27A H27A 0.9600 . ? C27A H27B 0.9600 . ? C27A H27C 0.9600 . ? C28A H28A 0.9600 . ? C28A H28B 0.9600 . ? C28A H28C 0.9600 . ? C29A H29A 0.9600 . ? C29A H29B 0.9600 . ? C29A H29C 0.9600 . ? O1B C1B 1.373(11) . ? O1B H1BO 0.8200 . ? C1B C6B 1.495(13) . ? C1B C2B 1.535(14) . ? C1B H1B 0.9800 . ? C2B C3B 1.514(15) . ? C2B H2BA 0.9700 . ? C2B H2BB 0.9700 . ? C3B C4B 1.576(15) . ? C3B H3BA 0.9700 . ? C3B H3BB 0.9700 . ? C4B C5B 1.502(15) . ? C4B C10B 1.525(14) . ? C4B C29B 1.586(13) . ? C5B C7B 1.312(15) . ? C5B C6B 1.551(14) . ? C6B H6BA 0.9700 . ? C6B H6BB 0.9700 . ? C7B C8B 1.471(15) . ? C7B H7B 0.9300 . ? C8B C9B 1.584(13) . ? C8B H8BA 0.9700 . ? C8B H8BB 0.9700 . ? C9B C10B 1.488(12) . ? C9B C14B 1.483(12) . ? C9B H9B 0.9800 . ? C10B C11B 1.574(14) . ? C10B H10B 0.9800 . ? C11B C12B 1.542(14) . ? C11B H11C 0.9700 . ? C11B H11D 0.9700 . ? C12B C13B 1.501(13) . ? C12B H12C 0.9700 . ? C12B H12D 0.9700 . ? C13B C14B 1.452(13) . ? C13B C28B 1.514(12) . ? C13B C17B 1.589(13) . ? C14B C15B 1.598(13) . ? C14B H14B 0.9800 . ? C15B C16B 1.505(13) . ? C15B H15C 0.9700 . ? C15B H15D 0.9700 . ? C16B C17B 1.476(14) . ? C16B H16C 0.9700 . ? C16B H16D 0.9700 . ? C17B C18B 1.531(14) . ? C17B H17B 0.9800 . ? C18B C19B 1.489(17) . ? C18B C27B 1.581(16) . ? C18B H18B 0.9800 . ? C19B C20B 1.494(11) . ? C19B H19C 0.9700 . ? C19B H19D 0.9700 . ? C20B C21B 1.490(11) . ? C20B H20C 0.9700 . ? C20B H20D 0.9700 . ? C21B C22B 1.484(10) . ? C21B C25B 1.501(11) . ? C21B H21B 0.9800 . ? C22B C24B 1.492(12) . ? C22B C23B 1.489(12) . ? C22B H22B 0.9800 . ? C23B H23D 0.9600 . ? C23B H23E 0.9600 . ? C23B H23F 0.9600 . ? C24B H24D 0.9600 . ? C24B H24E 0.9600 . ? C24B H24F 0.9600 . ? C25B C26B 1.504(12) . ? C25B H25C 0.9700 . ? C25B H25D 0.9700 . ? C26B H26D 0.9600 . ? C26B H26E 0.9600 . ? C26B H26F 0.9600 . ? C27B H27D 0.9600 . ? C27B H27E 0.9600 . ? C27B H27F 0.9600 . ? C28B H28D 0.9600 . ? C28B H28E 0.9600 . ? C28B H28F 0.9600 . ? C29B H29D 0.9600 . ? C29B H29E 0.9600 . ? C29B H29F 0.9600 . ? O1C C1C 1.416(11) . ? O1C H1OC 0.8200 . ? C1C C2C 1.509(13) . ? C1C C6C 1.509(14) . ? C1C H1C 0.9800 . ? C6C C5C 1.508(15) . ? C6C H6CA 0.9700 . ? C6C H6CB 0.9700 . ? C5C C7C 1.393(15) . ? C5C C4C 1.450(15) . ? C4C C29C 1.520(13) . ? C4C C3C 1.615(14) . ? C4C C10C 1.640(14) . ? C3C C2C 1.533(15) . ? C3C H3CA 0.9700 . ? C3C H3CB 0.9700 . ? C2C H2CA 0.9700 . ? C2C H2CB 0.9700 . ? C7C C8C 1.403(13) . ? C7C H7C 0.9300 . ? C8C C9C 1.568(14) . ? C8C H8CA 0.9700 . ? C8C H8CB 0.9700 . ? C9C C10C 1.417(14) . ? C9C C14C 1.555(13) . ? C9C H9C 0.9800 . ? C10C C11C 1.578(15) . ? C10C H10C 0.9800 . ? C11C C12C 1.541(15) . ? C11C H11E 0.9700 . ? C11C H11F 0.9700 . ? C12C C13C 1.538(14) . ? C12C H12E 0.9700 . ? C12C H12F 0.9700 . ? C13C C17C 1.553(14) . ? C13C C28C 1.562(12) . ? C13C C14C 1.562(15) . ? C14C C15C 1.469(16) . ? C14C H14C 0.9800 . ? C15C C16C 1.481(15) . ? C15C H15E 0.9700 . ? C15C H15F 0.9700 . ? C16C C17C 1.586(16) . ? C16C H16E 0.9700 . ? C16C H16F 0.9700 . ? C17C C18C 1.551(14) . ? C17C H17C 0.9800 . ? C18C C27C 1.553(15) . ? C18C C19C 1.567(10) . ? C18C H18C 0.9800 . ? C19C C20C 1.418(10) . ? C19C H19E 0.9700 . ? C19C H19F 0.9700 . ? C20C C21C 1.480(10) . ? C20C H20E 0.9700 . ? C20C H20F 0.9700 . ? C21C C22C 1.461(9) . ? C21C C25C 1.500(10) . ? C21C H21C 0.9800 . ? C22C C23C 1.456(11) . ? C22C C24C 1.488(10) . ? C22C H22C 0.9800 . ? C23C H23G 0.9600 . ? C23C H23H 0.9600 . ? C23C H23I 0.9600 . ? C24C H24G 0.9600 . ? C24C H24H 0.9600 . ? C24C H24I 0.9600 . ? C25C C26C 1.500(11) . ? C25C H25E 0.9700 . ? C25C H25F 0.9700 . ? C26C H26H 0.9600 . ? C26C H26I 0.9600 . ? C26C H26J 0.9600 . ? C27C H27H 0.9600 . ? C27C H27I 0.9600 . ? C27C H27J 0.9600 . ? C28C H28G 0.9600 . ? C28C H28H 0.9600 . ? C28C H28I 0.9600 . ? C29C H29G 0.9600 . ? C29C H29H 0.9600 . ? C29C H29I 0.9600 . ? O1D C1D 1.401(12) . ? O1D H1DO 0.8200 . ? C1D C2D 1.485(14) . ? C1D C6D 1.597(14) . ? C1D H1D 0.9800 . ? C2D C3D 1.532(14) . ? C2D H2DA 0.9700 . ? C2D H2DB 0.9700 . ? C3D C4D 1.435(14) . ? C3D H3DA 0.9700 . ? C3D H3DB 0.9700 . ? C4D C10D 1.521(15) . ? C4D C5D 1.528(14) . ? C4D C29D 1.600(13) . ? C5D C7D 1.414(10) . ? C5D C6D 1.517(14) . ? C6D H6DA 0.9700 . ? C6D H6DB 0.9700 . ? C7D C8D 1.472(15) . ? C7D H7D 0.9300 . ? C8D C9D 1.444(13) . ? C8D H8DA 0.9700 . ? C8D H8DB 0.9700 . ? C9D C14D 1.569(13) . ? C9D C10D 1.597(15) . ? C9D H9D 0.9800 . ? C10D C11D 1.432(15) . ? C10D H10D 0.9800 . ? C11D C12D 1.547(13) . ? C11D H11G 0.9700 . ? C11D H11H 0.9700 . ? C12D C13D 1.506(15) . ? C12D H12G 0.9700 . ? C12D H12H 0.9700 . ? C13D C14D 1.534(14) . ? C13D C28D 1.564(13) . ? C13D C17D 1.620(13) . ? C14D C15D 1.523(14) . ? C14D H14D 0.9800 . ? C15D C16D 1.624(15) . ? C15D H15G 0.9700 . ? C15D H15H 0.9700 . ? C16D C17D 1.444(15) . ? C16D H16G 0.9700 . ? C16D H16H 0.9700 . ? C17D C18D 1.538(14) . ? C17D H17D 0.9800 . ? C18D C27D 1.464(16) . ? C18D C19D 1.567(16) . ? C18D H18D 0.9800 . ? C19D C20D 1.505(15) . ? C19D H19G 0.9700 . ? C19D H19H 0.9700 . ? C20D C21D 1.488(9) . ? C20D H20G 0.9700 . ? C20D H20H 0.9700 . ? C21D C25D 1.498(10) . ? C21D C22D 1.500(9) . ? C21D H21D 0.9800 . ? C22D C24D 1.480(10) . ? C22D C23D 1.500(10) . ? C22D H22D 0.9800 . ? C23D H23J 0.9600 . ? C23D H23K 0.9600 . ? C23D H23L 0.9600 . ? C24D H24J 0.9600 . ? C24D H24K 0.9600 . ? C24D H24L 0.9600 . ? C25D C26D 1.488(11) . ? C25D H25G 0.9700 . ? C25D H25H 0.9700 . ? C26D H26K 0.9600 . ? C26D H26L 0.9600 . ? C26D H26M 0.9600 . ? C27D H27K 0.9600 . ? C27D H27L 0.9600 . ? C27D H27M 0.9600 . ? C28D H28J 0.9600 . ? C28D H28K 0.9600 . ? C28D H28L 0.9600 . ? C29D H29J 0.9600 . ? C29D H29K 0.9600 . ? C29D H29L 0.9600 . ? O1 C1 1.205(18) . ? O2 C1 1.368(16) . ? O2 H2O 0.8200 . ? C1 C4 1.452(18) . ? C4 C5 1.576(18) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? N1W C1W 1.20(2) . ? C1W C2W 1.49(2) . ? C2W H2WA 0.9600 . ? C2W H2WB 0.9600 . ? C2W H2WC 0.9600 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1A C1A C2A C3A -172.5(8) . . . . ? C6A C1A C2A C3A 59.6(11) . . . . ? C1A C2A C3A C4A -57.3(13) . . . . ? C2A C3A C4A C5A 42.2(11) . . . . ? C2A C3A C4A C29A -79.0(11) . . . . ? C2A C3A C4A C10A 160.9(8) . . . . ? C3A C4A C5A C7A 147.8(10) . . . . ? C29A C4A C5A C7A -91.8(12) . . . . ? C10A C4A C5A C7A 30.2(12) . . . . ? C3A C4A C5A C6A -41.7(11) . . . . ? C29A C4A C5A C6A 78.7(10) . . . . ? C10A C4A C5A C6A -159.3(8) . . . . ? C7A C5A C6A C1A -143.1(9) . . . . ? C4A C5A C6A C1A 45.4(11) . . . . ? C2A C1A C6A C5A -50.3(10) . . . . ? O1A C1A C6A C5A 175.3(7) . . . . ? C4A C5A C7A C8A -11.6(16) . . . . ? C6A C5A C7A C8A 177.7(9) . . . . ? C5A C7A C8A C9A 13.9(14) . . . . ? C7A C8A C9A C14A -156.3(8) . . . . ? C7A C8A C9A C10A -35.1(11) . . . . ? C5A C4A C10A C11A -176.6(8) . . . . ? C3A C4A C10A C11A 62.8(10) . . . . ? C29A C4A C10A C11A -55.5(10) . . . . ? C5A C4A C10A C9A -48.9(9) . . . . ? C3A C4A C10A C9A -169.5(8) . . . . ? C29A C4A C10A C9A 72.1(10) . . . . ? C8A C9A C10A C11A -176.3(8) . . . . ? C14A C9A C10A C11A -48.8(10) . . . . ? C8A C9A C10A C4A 54.1(10) . . . . ? C14A C9A C10A C4A -178.4(7) . . . . ? C4A C10A C11A C12A -178.1(7) . . . . ? C9A C10A C11A C12A 54.9(10) . . . . ? C10A C11A C12A C13A -58.2(10) . . . . ? C11A C12A C13A C14A 56.0(10) . . . . ? C11A C12A C13A C28A -68.6(10) . . . . ? C11A C12A C13A C17A 165.8(8) . . . . ? C12A C13A C14A C9A -59.9(9) . . . . ? C28A C13A C14A C9A 62.7(10) . . . . ? C17A C13A C14A C9A 179.2(7) . . . . ? C12A C13A C14A C15A 166.6(7) . . . . ? C28A C13A C14A C15A -70.8(10) . . . . ? C17A C13A C14A C15A 45.7(8) . . . . ? C8A C9A C14A C13A 177.2(8) . . . . ? C10A C9A C14A C13A 52.5(9) . . . . ? C8A C9A C14A C15A -53.1(11) . . . . ? C10A C9A C14A C15A -177.8(8) . . . . ? C13A C14A C15A C16A -32.6(9) . . . . ? C9A C14A C15A C16A -166.4(8) . . . . ? C14A C15A C16A C17A 4.9(10) . . . . ? C15A C16A C17A C13A 22.4(9) . . . . ? C15A C16A C17A C18A 150.0(8) . . . . ? C12A C13A C17A C16A -157.4(8) . . . . ? C14A C13A C17A C16A -40.3(8) . . . . ? C28A C13A C17A C16A 77.7(9) . . . . ? C12A C13A C17A C18A 81.9(10) . . . . ? C14A C13A C17A C18A -161.0(8) . . . . ? C28A C13A C17A C18A -43.0(11) . . . . ? C16A C17A C18A C27A -177.3(9) . . . . ? C13A C17A C18A C27A -58.6(11) . . . . ? C16A C17A C18A C19A 62.6(10) . . . . ? C13A C17A C18A C19A -178.8(8) . . . . ? C27A C18A C19A C20A 63.0(12) . . . . ? C17A C18A C19A C20A -175.1(10) . . . . ? C18A C19A C20A C21A 67.8(14) . . . . ? C19A C20A C21A C25A 45.7(16) . . . . ? C19A C20A C21A C22A 175.9(12) . . . . ? C25A C21A C22A C24A -53.2(17) . . . . ? C20A C21A C22A C24A -179.5(12) . . . . ? C25A C21A C22A C23A -173.7(12) . . . . ? C20A C21A C22A C23A 60.0(15) . . . . ? C22A C21A C25A C26A -58.4(17) . . . . ? C20A C21A C25A C26A 66.7(15) . . . . ? O1B C1B C2B C3B -179.0(8) . . . . ? C6B C1B C2B C3B 57.5(11) . . . . ? C1B C2B C3B C4B -54.2(12) . . . . ? C2B C3B C4B C5B 43.8(13) . . . . ? C2B C3B C4B C10B 166.8(9) . . . . ? C2B C3B C4B C29B -71.0(11) . . . . ? C10B C4B C5B C7B 12.2(14) . . . . ? C3B C4B C5B C7B 136.3(11) . . . . ? C29B C4B C5B C7B -111.1(12) . . . . ? C10B C4B C5B C6B -165.6(8) . . . . ? C3B C4B C5B C6B -41.5(12) . . . . ? C29B C4B C5B C6B 71.0(11) . . . . ? O1B C1B C6B C5B -176.8(9) . . . . ? C2B C1B C6B C5B -53.7(12) . . . . ? C7B C5B C6B C1B -128.2(11) . . . . ? C4B C5B C6B C1B 49.8(13) . . . . ? C4B C5B C7B C8B 2.0(17) . . . . ? C6B C5B C7B C8B 179.8(10) . . . . ? C5B C7B C8B C9B 12.2(15) . . . . ? C7B C8B C9B C10B -40.8(10) . . . . ? C7B C8B C9B C14B -164.5(8) . . . . ? C14B C9B C10B C4B -177.7(8) . . . . ? C8B C9B C10B C4B 58.1(10) . . . . ? C14B C9B C10B C11B -47.8(9) . . . . ? C8B C9B C10B C11B -172.0(7) . . . . ? C5B C4B C10B C9B -42.5(11) . . . . ? C3B C4B C10B C9B -165.3(8) . . . . ? C29B C4B C10B C9B 77.7(11) . . . . ? C5B C4B C10B C11B -171.1(8) . . . . ? C3B C4B C10B C11B 66.0(10) . . . . ? C29B C4B C10B C11B -51.0(11) . . . . ? C9B C10B C11B C12B 50.0(10) . . . . ? C4B C10B C11B C12B -179.8(8) . . . . ? C10B C11B C12B C13B -53.6(11) . . . . ? C11B C12B C13B C14B 55.8(10) . . . . ? C11B C12B C13B C28B -68.5(10) . . . . ? C11B C12B C13B C17B 168.8(8) . . . . ? C12B C13B C14B C9B -59.7(10) . . . . ? C28B C13B C14B C9B 62.6(10) . . . . ? C17B C13B C14B C9B 177.3(7) . . . . ? C12B C13B C14B C15B 163.8(8) . . . . ? C28B C13B C14B C15B -73.9(9) . . . . ? C17B C13B C14B C15B 40.8(8) . . . . ? C10B C9B C14B C13B 56.0(10) . . . . ? C8B C9B C14B C13B -179.8(7) . . . . ? C10B C9B C14B C15B -174.9(8) . . . . ? C8B C9B C14B C15B -50.7(10) . . . . ? C13B C14B C15B C16B -34.2(10) . . . . ? C9B C14B C15B C16B -169.0(8) . . . . ? C14B C15B C16B C17B 11.2(11) . . . . ? C15B C16B C17B C18B 148.6(9) . . . . ? C15B C16B C17B C13B 13.4(11) . . . . ? C14B C13B C17B C16B -34.9(10) . . . . ? C12B C13B C17B C16B -152.6(9) . . . . ? C28B C13B C17B C16B 83.7(10) . . . . ? C14B C13B C17B C18B -166.7(9) . . . . ? C12B C13B C17B C18B 75.7(12) . . . . ? C28B C13B C17B C18B -48.1(12) . . . . ? C16B C17B C18B C19B 59.7(14) . . . . ? C13B C17B C18B C19B -171.7(11) . . . . ? C16B C17B C18B C27B -177.8(9) . . . . ? C13B C17B C18B C27B -49.2(13) . . . . ? C17B C18B C19B C20B -161.8(14) . . . . ? C27B C18B C19B C20B 73.1(18) . . . . ? C18B C19B C20B C21B -172.2(14) . . . . ? C19B C20B C21B C22B 155.3(15) . . . . ? C19B C20B C21B C25B -70.2(19) . . . . ? C20B C21B C22B C24B -82.9(18) . . . . ? C25B C21B C22B C24B 142.1(16) . . . . ? C20B C21B C22B C23B 37.2(17) . . . . ? C25B C21B C22B C23B -97.7(15) . . . . ? C22B C21B C25B C26B 53.7(19) . . . . ? C20B C21B C25B C26B -81.4(16) . . . . ? O1C C1C C6C C5C -179.8(8) . . . . ? C2C C1C C6C C5C -53.8(11) . . . . ? C1C C6C C5C C7C -128.9(10) . . . . ? C1C C6C C5C C4C 50.0(12) . . . . ? C7C C5C C4C C29C -106.5(11) . . . . ? C6C C5C C4C C29C 74.6(11) . . . . ? C7C C5C C4C C3C 131.7(10) . . . . ? C6C C5C C4C C3C -47.2(12) . . . . ? C7C C5C C4C C10C 12.5(13) . . . . ? C6C C5C C4C C10C -166.4(8) . . . . ? C5C C4C C3C C2C 48.1(11) . . . . ? C29C C4C C3C C2C -75.4(11) . . . . ? C10C C4C C3C C2C 168.6(8) . . . . ? O1C C1C C2C C3C -178.9(8) . . . . ? C6C C1C C2C C3C 57.2(11) . . . . ? C4C C3C C2C C1C -52.5(11) . . . . ? C4C C5C C7C C8C 0.7(16) . . . . ? C6C C5C C7C C8C 179.5(9) . . . . ? C5C C7C C8C C9C 13.5(14) . . . . ? C7C C8C C9C C10C -43.7(11) . . . . ? C7C C8C C9C C14C -167.3(8) . . . . ? C14C C9C C10C C11C -49.6(11) . . . . ? C8C C9C C10C C11C -170.6(7) . . . . ? C14C C9C C10C C4C 179.3(8) . . . . ? C8C C9C C10C C4C 58.3(10) . . . . ? C5C C4C C10C C9C -43.6(11) . . . . ? C29C C4C C10C C9C 77.3(10) . . . . ? C3C C4C C10C C9C -166.5(8) . . . . ? C5C C4C C10C C11C -177.1(8) . . . . ? C29C C4C C10C C11C -56.2(10) . . . . ? C3C C4C C10C C11C 59.9(10) . . . . ? C9C C10C C11C C12C 45.1(11) . . . . ? C4C C10C C11C C12C 176.9(8) . . . . ? C10C C11C C12C C13C -43.2(11) . . . . ? C11C C12C C13C C17C 166.0(9) . . . . ? C11C C12C C13C C28C -75.2(10) . . . . ? C11C C12C C13C C14C 49.9(10) . . . . ? C10C C9C C14C C15C -178.5(9) . . . . ? C8C C9C C14C C15C -56.3(12) . . . . ? C10C C9C C14C C13C 54.0(10) . . . . ? C8C C9C C14C C13C 176.1(7) . . . . ? C12C C13C C14C C15C 168.4(8) . . . . ? C17C C13C C14C C15C 41.7(9) . . . . ? C28C C13C C14C C15C -70.5(10) . . . . ? C12C C13C C14C C9C -54.6(10) . . . . ? C17C C13C C14C C9C 178.7(8) . . . . ? C28C C13C C14C C9C 66.5(10) . . . . ? C9C C14C C15C C16C -163.3(9) . . . . ? C13C C14C C15C C16C -33.6(10) . . . . ? C14C C15C C16C C17C 11.2(11) . . . . ? C12C C13C C17C C18C 74.1(13) . . . . ? C28C C13C C17C C18C -45.0(13) . . . . ? C14C C13C C17C C18C -162.9(10) . . . . ? C12C C13C C17C C16C -156.3(9) . . . . ? C28C C13C C17C C16C 84.6(9) . . . . ? C14C C13C C17C C16C -33.3(9) . . . . ? C15C C16C C17C C18C 151.8(9) . . . . ? C15C C16C C17C C13C 15.2(11) . . . . ? C13C C17C C18C C27C -48.7(13) . . . . ? C16C C17C C18C C27C -174.9(8) . . . . ? C13C C17C C18C C19C -178.0(10) . . . . ? C16C C17C C18C C19C 55.8(13) . . . . ? C17C C18C C19C C20C -149.6(14) . . . . ? C27C C18C C19C C20C 83.0(17) . . . . ? C18C C19C C20C C21C -162.1(12) . . . . ? C19C C20C C21C C22C -78.8(14) . . . . ? C19C C20C C21C C25C 164.6(13) . . . . ? C20C C21C C22C C23C -48.4(11) . . . . ? C25C C21C C22C C23C 69.0(11) . . . . ? C20C C21C C22C C24C -178.0(11) . . . . ? C25C C21C C22C C24C -60.6(15) . . . . ? C22C C21C C25C C26C -170.8(13) . . . . ? C20C C21C C25C C26C -58.6(16) . . . . ? O1D C1D C2D C3D -175.5(8) . . . . ? C6D C1D C2D C3D 62.0(10) . . . . ? C1D C2D C3D C4D -66.6(11) . . . . ? C2D C3D C4D C10D 174.0(8) . . . . ? C2D C3D C4D C5D 51.4(11) . . . . ? C2D C3D C4D C29D -65.1(12) . . . . ? C3D C4D C5D C7D 137.8(10) . . . . ? C10D C4D C5D C7D 16.1(13) . . . . ? C29D C4D C5D C7D -102.5(11) . . . . ? C3D C4D C5D C6D -43.6(11) . . . . ? C10D C4D C5D C6D -165.3(8) . . . . ? C29D C4D C5D C6D 76.2(10) . . . . ? C7D C5D C6D C1D -133.8(9) . . . . ? C4D C5D C6D C1D 47.5(11) . . . . ? O1D C1D C6D C5D -177.1(8) . . . . ? C2D C1D C6D C5D -54.8(11) . . . . ? C6D C5D C7D C8D 179.0(8) . . . . ? C4D C5D C7D C8D -2.3(15) . . . . ? C5D C7D C8D C9D 18.1(14) . . . . ? C7D C8D C9D C14D -165.5(9) . . . . ? C7D C8D C9D C10D -46.6(13) . . . . ? C3D C4D C10D C11D 66.4(12) . . . . ? C5D C4D C10D C11D -173.3(9) . . . . ? C29D C4D C10D C11D -56.2(13) . . . . ? C3D C4D C10D C9D -160.5(8) . . . . ? C5D C4D C10D C9D -40.3(10) . . . . ? C29D C4D C10D C9D 76.9(10) . . . . ? C8D C9D C10D C11D -166.6(9) . . . . ? C14D C9D C10D C11D -46.2(11) . . . . ? C8D C9D C10D C4D 58.0(11) . . . . ? C14D C9D C10D C4D 178.3(7) . . . . ? C4D C10D C11D C12D 179.0(9) . . . . ? C9D C10D C11D C12D 48.4(13) . . . . ? C10D C11D C12D C13D -51.3(13) . . . . ? C11D C12D C13D C14D 51.3(11) . . . . ? C11D C12D C13D C28D -71.8(10) . . . . ? C11D C12D C13D C17D 163.2(8) . . . . ? C12D C13D C14D C15D 170.2(8) . . . . ? C28D C13D C14D C15D -68.3(10) . . . . ? C17D C13D C14D C15D 44.5(9) . . . . ? C12D C13D C14D C9D -57.3(11) . . . . ? C28D C13D C14D C9D 64.3(11) . . . . ? C17D C13D C14D C9D 177.1(7) . . . . ? C8D C9D C14D C15D -57.0(10) . . . . ? C10D C9D C14D C15D 179.7(7) . . . . ? C8D C9D C14D C13D 176.0(8) . . . . ? C10D C9D C14D C13D 52.8(10) . . . . ? C13D C14D C15D C16D -31.3(9) . . . . ? C9D C14D C15D C16D -163.6(8) . . . . ? C14D C15D C16D C17D 3.7(10) . . . . ? C15D C16D C17D C18D 147.8(8) . . . . ? C15D C16D C17D C13D 23.6(10) . . . . ? C12D C13D C17D C16D -158.8(9) . . . . ? C14D C13D C17D C16D -41.8(9) . . . . ? C28D C13D C17D C16D 75.0(10) . . . . ? C12D C13D C17D C18D 77.8(11) . . . . ? C14D C13D C17D C18D -165.2(7) . . . . ? C28D C13D C17D C18D -48.3(11) . . . . ? C16D C17D C18D C27D -175.7(10) . . . . ? C13D C17D C18D C27D -56.6(12) . . . . ? C16D C17D C18D C19D 59.2(11) . . . . ? C13D C17D C18D C19D 178.2(9) . . . . ? C27D C18D C19D C20D 43.9(14) . . . . ? C17D C18D C19D C20D 170.3(10) . . . . ? C18D C19D C20D C21D 58.7(16) . . . . ? C19D C20D C21D C25D 51.9(14) . . . . ? C19D C20D C21D C22D -173.9(11) . . . . ? C20D C21D C22D C24D -177.2(11) . . . . ? C25D C21D C22D C24D -43.1(14) . . . . ? C20D C21D C22D C23D 52.2(15) . . . . ? C25D C21D C22D C23D -173.8(12) . . . . ? C20D C21D C25D C26D 68.2(15) . . . . ? C22D C21D C25D C26D -65.8(16) . . . . ? O1 C1 C4 C5 176.9(18) . . . . ? O2 C1 C4 C5 4(2) . . . . ?