# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1305 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name E.Weber T.Gruber C.Fischer W.Seichter P.Bombicz _publ_contact_author_name 'Weber, Edwin' _publ_contact_author_email Edwin.Weber@chemie.tu-freiberg.de data_togr41fina _database_code_depnum_ccdc_archive 'CCDC 780763' #TrackingRef '- 1a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C52 H64 O8, C10 H18 O' _chemical_formula_sum 'C62 H82 O9' _chemical_formula_weight 971.28 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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 15.7432(3) _cell_length_b 22.1360(4) _cell_length_c 15.9373(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.294(1) _cell_angle_gamma 90.00 _cell_volume 5553.94(18) _cell_formula_units_Z 4 _cell_measurement_temperature 133(2) _cell_measurement_reflns_used 9663 _cell_measurement_theta_min 2.56 _cell_measurement_theta_max 29.52 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.27 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.162 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2104 _exptl_absorpt_coefficient_mu 0.076 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.9302 _exptl_absorpt_correction_T_max 0.9797 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 133(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1% _diffrn_reflns_number 100570 _diffrn_reflns_av_R_equivalents 0.0292 _diffrn_reflns_av_sigmaI/netI 0.0187 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 27.40 _reflns_number_total 12958 _reflns_number_gt 11174 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kappa APEX2 (Bruker-AXS, 2004)' _computing_cell_refinement 'Saint-NT (Bruker, 2008)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia)' _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Distances were restrained to a target value of 1.53 (0.01) for C-C bonds, regarding the bonds between C38-C39, C39-C40, C38B-C39B, C39B-C40B, C37A-C38A, C38A-C39A, C39A-C40A, C37A-C38C, C38C-C39C, and C39C-C40C of two disordered para-hexanoyl residues. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1111P)^2^+2.0146P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_number_reflns 12958 _refine_ls_number_parameters 1351 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.0672 _refine_ls_R_factor_gt 0.0551 _refine_ls_wR_factor_ref 0.1723 _refine_ls_wR_factor_gt 0.1531 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.055 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.16070(14) 1.05296(10) 0.86173(14) 0.0258(5) Uani 1 1 d . . . H1 H 0.2103 1.0561 0.8431 0.039 Uiso 1 1 calc R . . O2 O 0.08231(14) 1.04339(10) 0.71337(14) 0.0259(5) Uani 1 1 d . . . H2 H 0.0971 1.0498 0.7633 0.039 Uiso 1 1 calc R . . O3 O 0.22936(13) 1.04594(10) 0.63254(13) 0.0228(4) Uani 1 1 d . . . H3 H 0.1787 1.0490 0.6482 0.034 Uiso 1 1 calc R . . O4 O 0.31169(14) 1.05358(10) 0.77885(14) 0.0244(5) Uani 1 1 d . . . H4 H 0.2901 1.0525 0.7306 0.037 Uiso 1 1 calc R . . O5 O 0.05743(15) 0.82030(12) 1.06700(15) 0.0351(6) Uani 1 1 d . . . O6 O -0.09736(17) 0.79796(12) 0.61369(15) 0.0365(6) Uani 1 1 d . . . O7 O 0.35590(17) 0.80729(13) 0.45597(17) 0.0414(6) Uani 1 1 d . . . O8 O 0.49912(18) 0.81951(14) 0.91143(15) 0.0424(7) Uani 1 1 d . . . C1 C 0.15525(19) 1.00257(14) 0.91154(17) 0.0207(6) Uani 1 1 d . . . C2 C 0.22604(18) 0.98101(14) 0.95537(17) 0.0213(6) Uani 1 1 d . . . C3 C 0.21529(19) 0.93066(15) 1.00672(18) 0.0232(6) Uani 1 1 d . . . H3A1 H 0.2625 0.9153 1.0374 0.028 Uiso 1 1 calc R . . C4 C 0.13640(19) 0.90224(15) 1.01403(18) 0.0236(6) Uani 1 1 d . . . C5 C 0.06747(19) 0.92458(15) 0.96835(18) 0.0228(6) Uani 1 1 d . . . H5 H 0.0140 0.9050 0.9726 0.027 Uiso 1 1 calc R . . C6 C 0.07515(18) 0.97455(14) 0.91697(17) 0.0206(6) Uani 1 1 d . . . C7 C 0.00042(18) 0.99657(15) 0.86440(18) 0.0224(6) Uani 1 1 d . . . H7A H -0.0531 0.9883 0.8947 0.027 Uiso 1 1 calc R . . H7B H 0.0050 1.0408 0.8565 0.027 Uiso 1 1 calc R . . C8 C 0.03826(18) 0.99013(14) 0.70878(18) 0.0210(6) Uani 1 1 d . . . C9 C -0.00263(18) 0.96590(15) 0.77912(17) 0.0208(6) Uani 1 1 d . . . C10 C -0.04578(18) 0.91156(15) 0.76920(18) 0.0220(6) Uani 1 1 d . . . H10 H -0.0732 0.8941 0.8163 0.026 Uiso 1 1 calc R . . C11 C -0.05003(18) 0.88190(15) 0.69208(18) 0.0219(6) Uani 1 1 d . . . C12 C -0.00999(18) 0.90779(15) 0.62247(18) 0.0230(6) Uani 1 1 d . . . H12 H -0.0131 0.8882 0.5695 0.028 Uiso 1 1 calc R . . C13 C 0.03410(18) 0.96178(15) 0.63005(18) 0.0213(6) Uani 1 1 d . . . C14 C 0.08140(18) 0.98813(15) 0.55557(17) 0.0214(6) Uani 1 1 d . . . H14A H 0.0505 0.9780 0.5031 0.026 Uiso 1 1 calc R . . H14B H 0.0832 1.0327 0.5607 0.026 Uiso 1 1 calc R . . C15 C 0.24013(18) 0.99213(14) 0.59038(17) 0.0193(6) Uani 1 1 d . . . C16 C 0.17120(19) 0.96381(14) 0.55081(17) 0.0212(6) Uani 1 1 d . . . C17 C 0.18615(19) 0.90995(15) 0.50976(18) 0.0229(6) Uani 1 1 d . . . H17 H 0.1402 0.8894 0.4835 0.028 Uiso 1 1 calc R . . C18 C 0.2680(2) 0.88493(15) 0.50600(19) 0.0242(6) Uani 1 1 d . . . C19 C 0.33511(19) 0.91468(15) 0.54442(18) 0.0228(6) Uani 1 1 d . . . H19 H 0.3906 0.8980 0.5409 0.027 Uiso 1 1 calc R . . C20 C 0.32299(18) 0.96823(14) 0.58783(18) 0.0209(6) Uani 1 1 d . . . C21 C 0.39530(18) 0.99787(15) 0.63568(18) 0.0216(6) Uani 1 1 d . . . H21A H 0.3865 1.0421 0.6367 0.026 Uiso 1 1 calc R . . H21B H 0.4495 0.9897 0.6065 0.026 Uiso 1 1 calc R . . C22 C 0.35892(18) 1.00209(14) 0.79205(18) 0.0208(6) Uani 1 1 d . . . C23 C 0.40094(18) 0.97418(14) 0.72555(18) 0.0214(6) Uani 1 1 d . . . C24 C 0.44595(18) 0.92133(15) 0.74191(19) 0.0237(6) Uani 1 1 d . . . H24 H 0.4747 0.9017 0.6973 0.028 Uiso 1 1 calc R . . C25 C 0.44987(19) 0.89651(16) 0.82231(19) 0.0253(6) Uani 1 1 d . . . C26 C 0.40879(19) 0.92656(16) 0.88785(19) 0.0241(6) Uani 1 1 d . . . H26 H 0.4123 0.9106 0.9431 0.029 Uiso 1 1 calc R . . C27 C 0.36308(18) 0.97917(14) 0.87395(18) 0.0213(6) Uani 1 1 d . . . C28 C 0.31448(18) 1.00832(15) 0.94570(18) 0.0230(6) Uani 1 1 d . . . H28A H 0.3092 1.0522 0.9351 0.028 Uiso 1 1 calc R . . H28B H 0.3468 1.0029 0.9986 0.028 Uiso 1 1 calc R . . C29 C 0.1242(2) 0.84812(17) 1.0673(2) 0.0309(7) Uani 1 1 d . . . C30 C 0.1960(3) 0.8309(2) 1.1286(3) 0.0471(10) Uani 1 1 d . . . H30A H 0.2500 0.8290 1.0973 0.057 Uiso 1 1 calc R . . H30B H 0.2016 0.8632 1.1713 0.057 Uiso 1 1 calc R . . C31 C 0.1825(3) 0.7706(2) 1.1734(3) 0.0557(11) Uani 1 1 d . . . H31A H 0.2172 0.7699 1.2254 0.067 Uiso 1 1 calc R . . H31B H 0.1221 0.7672 1.1898 0.067 Uiso 1 1 calc R . . C32 C 0.2054(3) 0.7180(3) 1.1208(4) 0.0649(13) Uani 1 1 d . . . H32A H 0.1855 0.7252 1.0626 0.078 Uiso 1 1 calc R . . H32B H 0.1760 0.6817 1.1421 0.078 Uiso 1 1 calc R . . C33 C 0.3006(4) 0.7063(3) 1.1200(5) 0.0835(18) Uani 1 1 d . . . H33A H 0.3300 0.7449 1.1083 0.100 Uiso 1 1 calc R . . H33B H 0.3183 0.6929 1.1767 0.100 Uiso 1 1 calc R . . C34 C 0.3295(5) 0.6607(3) 1.0581(5) 0.095(2) Uani 1 1 d . . . H34A H 0.2913 0.6258 1.0593 0.143 Uiso 1 1 calc R . . H34B H 0.3873 0.6477 1.0724 0.143 Uiso 1 1 calc R . . H34C H 0.3291 0.6785 1.0018 0.143 Uiso 1 1 calc R . . C35 C -0.0973(2) 0.82406(16) 0.68109(19) 0.0261(6) Uani 1 1 d . . . C36 C -0.1459(2) 0.79899(16) 0.7553(2) 0.0281(7) Uani 1 1 d . B . H36A H -0.1059 0.7934 0.8028 0.034 Uiso 1 1 calc R . . H36B H -0.1889 0.8291 0.7727 0.034 Uiso 1 1 calc R . . C37 C -0.1901(3) 0.73955(19) 0.7380(3) 0.0488(11) Uani 1 1 d . . . H37A H -0.1476 0.7094 0.7197 0.059 Uiso 1 1 calc R A 1 H37B H -0.2315 0.7451 0.6917 0.059 Uiso 1 1 calc R A 1 C38 C -0.2361(3) 0.71554(18) 0.8146(3) 0.0551(12) Uani 0.652(11) 1 d PD B 1 H38A H -0.1985 0.7213 0.8640 0.066 Uiso 0.652(11) 1 calc PR B 1 H38B H -0.2871 0.7409 0.8235 0.066 Uiso 0.652(11) 1 calc PR B 1 C39 C -0.2634(5) 0.6519(3) 0.8135(4) 0.048(2) Uani 0.652(11) 1 d PD B 1 H39A H -0.2134 0.6264 0.8011 0.058 Uiso 0.652(11) 1 calc PR B 1 H39B H -0.3046 0.6464 0.7669 0.058 Uiso 0.652(11) 1 calc PR B 1 C40 C -0.3038(8) 0.6292(4) 0.8937(5) 0.062(3) Uani 0.652(11) 1 d PD B 1 H40A H -0.2613 0.6291 0.9389 0.093 Uiso 0.652(11) 1 calc PR B 1 H40B H -0.3251 0.5880 0.8849 0.093 Uiso 0.652(11) 1 calc PR B 1 H40C H -0.3510 0.6557 0.9090 0.093 Uiso 0.652(11) 1 calc PR B 1 C38B C -0.2361(3) 0.71554(18) 0.8146(3) 0.0551(12) Uani 0.348(11) 1 d PD B 2 H38E H -0.2478 0.7496 0.8532 0.066 Uiso 0.348(11) 1 calc PR B 2 H38F H -0.2914 0.6984 0.7967 0.066 Uiso 0.348(11) 1 calc PR B 2 C39B C -0.1890(8) 0.6697(5) 0.8594(7) 0.056(4) Uani 0.348(11) 1 d PD B 2 H39E H -0.1485 0.6892 0.8987 0.067 Uiso 0.348(11) 1 calc PR B 2 H39F H -0.1560 0.6452 0.8192 0.067 Uiso 0.348(11) 1 calc PR B 2 C40B C -0.2491(12) 0.6289(6) 0.9083(9) 0.055(4) Uani 0.348(11) 1 d PD B 2 H40G H -0.2901 0.6538 0.9389 0.082 Uiso 0.348(11) 1 calc PR B 2 H40H H -0.2163 0.6044 0.9482 0.082 Uiso 0.348(11) 1 calc PR B 2 H40I H -0.2794 0.6023 0.8692 0.082 Uiso 0.348(11) 1 calc PR B 2 C41 C 0.2834(2) 0.82620(16) 0.4638(2) 0.0309(7) Uani 1 1 d . . . C42 C 0.2086(3) 0.7897(2) 0.4345(3) 0.0527(11) Uani 1 1 d . . . H42A H 0.1815 0.8106 0.3863 0.063 Uiso 1 1 calc R . . H42B H 0.1664 0.7875 0.4802 0.063 Uiso 1 1 calc R . . C43 C 0.2325(4) 0.7266(2) 0.4084(4) 0.0666(13) Uani 1 1 d . . . H43A H 0.2634 0.7064 0.4549 0.080 Uiso 1 1 calc R . . H43B H 0.2707 0.7283 0.3593 0.080 Uiso 1 1 calc R . . C44 C 0.1525(6) 0.6897(3) 0.3858(5) 0.105(3) Uani 1 1 d . . . H44A H 0.1194 0.6820 0.4374 0.126 Uiso 1 1 calc R . . H44B H 0.1163 0.7136 0.3471 0.126 Uiso 1 1 calc R . . C45 C 0.1726(7) 0.6347(5) 0.3480(8) 0.140(4) Uani 1 1 d . . . H45A H 0.2044 0.6094 0.3887 0.168 Uiso 1 1 calc R . . H45B H 0.2102 0.6424 0.2995 0.168 Uiso 1 1 calc R . . C46 C 0.0975(7) 0.6016(7) 0.3193(12) 0.220(8) Uani 1 1 d . . . H46A H 0.0536 0.6033 0.3626 0.330 Uiso 1 1 calc R . . H46B H 0.1128 0.5594 0.3085 0.330 Uiso 1 1 calc R . . H46C H 0.0758 0.6200 0.2675 0.330 Uiso 1 1 calc R . . C47 C 0.4945(2) 0.83882(17) 0.8398(2) 0.0295(7) Uani 1 1 d . . . C48 C 0.5313(2) 0.80224(18) 0.7692(2) 0.0357(8) Uani 1 1 d . . . H48A H 0.5721 0.7725 0.7926 0.043 Uiso 1 1 calc R . . H48B H 0.5630 0.8294 0.7312 0.043 Uiso 1 1 calc R . . C49 C 0.4625(3) 0.76857(17) 0.7187(2) 0.0397(8) Uani 1 1 d . . . H49A H 0.4216 0.7502 0.7582 0.048 Uiso 1 1 calc R . . H49B H 0.4311 0.7980 0.6836 0.048 Uiso 1 1 calc R . . C50 C 0.4984(3) 0.71955(18) 0.6626(2) 0.0436(9) Uani 1 1 d . . . H50A H 0.5264 0.6886 0.6980 0.052 Uiso 1 1 calc R . . H50B H 0.5421 0.7374 0.6258 0.052 Uiso 1 1 calc R . . C51 C 0.4307(4) 0.6893(2) 0.6084(3) 0.0604(12) Uani 1 1 d . . . H51A H 0.3832 0.6766 0.6449 0.073 Uiso 1 1 calc R . . H51B H 0.4082 0.7193 0.5681 0.073 Uiso 1 1 calc R . . C52 C 0.4617(5) 0.6354(2) 0.5607(3) 0.0778(18) Uani 1 1 d . . . H52A H 0.5076 0.6477 0.5230 0.117 Uiso 1 1 calc R . . H52B H 0.4148 0.6184 0.5276 0.117 Uiso 1 1 calc R . . H52C H 0.4830 0.6049 0.6001 0.117 Uiso 1 1 calc R . . O1A O 0.33909(14) 0.15993(10) 0.63505(13) 0.0234(4) Uani 1 1 d . . . H1A H 0.2884 0.1482 0.6378 0.035 Uiso 1 1 calc R . . O2A O 0.42189(14) 0.16697(10) 0.78415(13) 0.0225(4) Uani 1 1 d . . . H2A H 0.4069 0.1604 0.7343 0.034 Uiso 1 1 calc R . . O3A O 0.27287(14) 0.16639(10) 0.86338(13) 0.0224(4) Uani 1 1 d . . . H3A H 0.3219 0.1655 0.8428 0.034 Uiso 1 1 calc R . . O4A O 0.18743(14) 0.15836(9) 0.71853(13) 0.0225(4) Uani 1 1 d . . . H4A H 0.2048 0.1566 0.7684 0.034 Uiso 1 1 calc R . . O5A O 0.44118(15) 0.39400(13) 0.43301(16) 0.0383(6) Uani 1 1 d . . . O6A O 0.60836(15) 0.40942(11) 0.88420(13) 0.0299(5) Uani 1 1 d . . . O7A O 0.14582(14) 0.39940(12) 1.05450(14) 0.0310(5) Uani 1 1 d . . . O8A O -0.00524(18) 0.39259(14) 0.59268(16) 0.0431(7) Uani 1 1 d . . . C1A C 0.34319(19) 0.21163(13) 0.58709(17) 0.0186(6) Uani 1 1 d . . . C2A C 0.27187(18) 0.23375(13) 0.54496(17) 0.0193(6) Uani 1 1 d . . . C3A C 0.28154(19) 0.28555(14) 0.49646(18) 0.0215(6) Uani 1 1 d . . . H3A2 H 0.2339 0.3012 0.4667 0.026 Uiso 1 1 calc R . . C4A C 0.35948(19) 0.31501(14) 0.49062(17) 0.0210(6) Uani 1 1 d . . . C5A C 0.43005(19) 0.29158(14) 0.53423(17) 0.0204(6) Uani 1 1 d . . . H5A H 0.4833 0.3116 0.5307 0.025 Uiso 1 1 calc R . . C6A C 0.42271(18) 0.23958(13) 0.58229(17) 0.0187(6) Uani 1 1 d . . . C7A C 0.49841(18) 0.21601(14) 0.63152(17) 0.0194(6) Uani 1 1 d . . . H7C H 0.5511 0.2245 0.6000 0.023 Uiso 1 1 calc R . . H7D H 0.4933 0.1717 0.6379 0.023 Uiso 1 1 calc R . . C8A C 0.46536(17) 0.22070(13) 0.78823(17) 0.0181(5) Uani 1 1 d . . . C9A C 0.50449(17) 0.24494(14) 0.71780(17) 0.0194(6) Uani 1 1 d . . . C10A C 0.54810(18) 0.29951(14) 0.72681(17) 0.0199(6) Uani 1 1 d . . . H10A H 0.5747 0.3171 0.6793 0.024 Uiso 1 1 calc R . . C11A C 0.55332(18) 0.32868(14) 0.80446(18) 0.0210(6) Uani 1 1 d . . . C12A C 0.51328(18) 0.30275(14) 0.87421(18) 0.0194(6) Uani 1 1 d . . . H12A H 0.5168 0.3223 0.9271 0.023 Uiso 1 1 calc R . . C13A C 0.46879(18) 0.24915(14) 0.86711(17) 0.0190(6) Uani 1 1 d . . . C14A C 0.42183(18) 0.22287(14) 0.94171(17) 0.0205(6) Uani 1 1 d . . . H14C H 0.4530 0.2330 0.9940 0.025 Uiso 1 1 calc R . . H14D H 0.4200 0.1783 0.9366 0.025 Uiso 1 1 calc R . . C15A C 0.26224(19) 0.21946(14) 0.90738(16) 0.0191(6) Uani 1 1 d . . . C16A C 0.33148(18) 0.24726(14) 0.94722(17) 0.0198(6) Uani 1 1 d . . . C17A C 0.31649(18) 0.30019(14) 0.99232(17) 0.0208(6) Uani 1 1 d . . . H17A H 0.3627 0.3202 1.0190 0.025 Uiso 1 1 calc R . . C18A C 0.23516(19) 0.32418(14) 0.99884(17) 0.0207(6) Uani 1 1 d . . . C19A C 0.16703(18) 0.29526(14) 0.95859(17) 0.0203(6) Uani 1 1 d . . . H19A H 0.1114 0.3116 0.9629 0.024 Uiso 1 1 calc R . . C20A C 0.18011(18) 0.24291(14) 0.91241(17) 0.0193(6) Uani 1 1 d . . . C21A C 0.10659(18) 0.21417(14) 0.86465(17) 0.0208(6) Uani 1 1 d . . . H21C H 0.0529 0.2226 0.8945 0.025 Uiso 1 1 calc R . . H21D H 0.1146 0.1698 0.8631 0.025 Uiso 1 1 calc R . . C22A C 0.14056(18) 0.21048(13) 0.70719(18) 0.0197(6) Uani 1 1 d . . . C23A C 0.10031(18) 0.23825(14) 0.77532(17) 0.0197(6) Uani 1 1 d . . . C24A C 0.05713(19) 0.29208(15) 0.76036(18) 0.0228(6) Uani 1 1 d . . . H24A H 0.0309 0.3125 0.8058 0.027 Uiso 1 1 calc R . . C25A C 0.0515(2) 0.31665(16) 0.67995(19) 0.0254(6) Uani 1 1 d . . . C26A C 0.08925(18) 0.28658(15) 0.61297(19) 0.0231(6) Uani 1 1 d . . . H26A H 0.0833 0.3023 0.5578 0.028 Uiso 1 1 calc R . . C27A C 0.13533(18) 0.23396(14) 0.62575(17) 0.0202(6) Uani 1 1 d . . . C28A C 0.18381(18) 0.20544(14) 0.55344(17) 0.0208(6) Uani 1 1 d . . . H28C H 0.1515 0.2112 0.5006 0.025 Uiso 1 1 calc R . . H28D H 0.1897 0.1615 0.5633 0.025 Uiso 1 1 calc R . . C29A C 0.3714(2) 0.37065(15) 0.43880(19) 0.0251(6) Uani 1 1 d . . . C30A C 0.2962(2) 0.39799(17) 0.3935(2) 0.0340(7) Uani 1 1 d . . . H30C H 0.2652 0.3654 0.3639 0.041 Uiso 1 1 calc R . . H30D H 0.3174 0.4266 0.3506 0.041 Uiso 1 1 calc R . . C31A C 0.2340(2) 0.43151(17) 0.4508(2) 0.0380(8) Uani 1 1 d . . . H31C H 0.1847 0.4451 0.4169 0.046 Uiso 1 1 calc R . . H31D H 0.2127 0.4030 0.4938 0.046 Uiso 1 1 calc R . . C32A C 0.2728(2) 0.48573(18) 0.4946(2) 0.0389(8) Uani 1 1 d . . . H32E H 0.2909 0.5155 0.4520 0.047 Uiso 1 1 calc R . . H32F H 0.3239 0.4727 0.5263 0.047 Uiso 1 1 calc R . . C33A C 0.2102(3) 0.5157(2) 0.5547(3) 0.0573(11) Uani 1 1 d . . . H33E H 0.1583 0.5269 0.5231 0.069 Uiso 1 1 calc R . . H33F H 0.1937 0.4860 0.5981 0.069 Uiso 1 1 calc R . . C34A C 0.2453(4) 0.5717(3) 0.5977(4) 0.0749(16) Uani 1 1 d . . . H34G H 0.2983 0.5615 0.6269 0.112 Uiso 1 1 calc R . . H34H H 0.2038 0.5867 0.6383 0.112 Uiso 1 1 calc R . . H34I H 0.2563 0.6030 0.5556 0.112 Uiso 1 1 calc R . . C35A C 0.59952(18) 0.38698(14) 0.81514(19) 0.0222(6) Uani 1 1 d . . . C36A C 0.6365(2) 0.41729(16) 0.7380(2) 0.0293(7) Uani 1 1 d . D . H36C H 0.6775 0.3894 0.7115 0.035 Uiso 1 1 calc R . . H36D H 0.5901 0.4248 0.6971 0.035 Uiso 1 1 calc R . . C37A C 0.6809(3) 0.47650(17) 0.7570(2) 0.0413(9) Uani 1 1 d D . . H37C H 0.6399 0.5033 0.7856 0.050 Uiso 1 1 calc R C 1 H37D H 0.7276 0.4682 0.7971 0.050 Uiso 1 1 calc R C 1 C38A C 0.7178(5) 0.5110(4) 0.6822(5) 0.041(2) Uani 0.686(11) 1 d PD D 1 H38C H 0.7452 0.4823 0.6431 0.049 Uiso 0.686(11) 1 calc PR D 1 H38D H 0.7616 0.5398 0.7021 0.049 Uiso 0.686(11) 1 calc PR D 1 C39A C 0.6476(4) 0.5450(3) 0.6370(4) 0.0473(18) Uani 0.686(11) 1 d PD D 1 H39C H 0.6124 0.5670 0.6783 0.057 Uiso 0.686(11) 1 calc PR D 1 H39D H 0.6105 0.5161 0.6067 0.057 Uiso 0.686(11) 1 calc PR D 1 C40A C 0.6866(7) 0.5899(4) 0.5745(5) 0.057(2) Uani 0.686(11) 1 d PD D 1 H40D H 0.7095 0.6248 0.6051 0.086 Uiso 0.686(11) 1 calc PR D 1 H40E H 0.6428 0.6035 0.5349 0.086 Uiso 0.686(11) 1 calc PR D 1 H40F H 0.7325 0.5701 0.5436 0.086 Uiso 0.686(11) 1 calc PR D 1 C38C C 0.6890(14) 0.5063(6) 0.6699(8) 0.047(6) Uani 0.314(11) 1 d PD D 2 H38G H 0.7332 0.4843 0.6381 0.056 Uiso 0.314(11) 1 calc PR D 2 H38H H 0.6346 0.5007 0.6394 0.056 Uiso 0.314(11) 1 calc PR D 2 C39C C 0.7111(10) 0.5733(5) 0.6690(7) 0.046(4) Uani 0.314(11) 1 d PD D 2 H39G H 0.7605 0.5794 0.7066 0.055 Uiso 0.314(11) 1 calc PR D 2 H39H H 0.6628 0.5956 0.6937 0.055 Uiso 0.314(11) 1 calc PR D 2 C40C C 0.7317(16) 0.6027(9) 0.5848(10) 0.062(6) Uani 0.314(11) 1 d PD D 2 H40J H 0.7855 0.5866 0.5637 0.094 Uiso 0.314(11) 1 calc PR D 2 H40K H 0.7366 0.6465 0.5921 0.094 Uiso 0.314(11) 1 calc PR D 2 H40L H 0.6861 0.5938 0.5444 0.094 Uiso 0.314(11) 1 calc PR D 2 C41A C 0.21772(19) 0.37970(15) 1.04948(18) 0.0231(6) Uani 1 1 d . . . C42A C 0.29086(19) 0.40903(15) 1.0959(2) 0.0263(6) Uani 1 1 d . . . H42C H 0.3348 0.4207 1.0548 0.032 Uiso 1 1 calc R . . H42D H 0.3164 0.3790 1.1345 0.032 Uiso 1 1 calc R . . C43A C 0.2658(2) 0.46449(15) 1.1462(2) 0.0285(6) Uani 1 1 d . . . H43C H 0.2245 0.4526 1.1897 0.034 Uiso 1 1 calc R . . H43D H 0.2377 0.4939 1.1084 0.034 Uiso 1 1 calc R . . C44A C 0.3420(2) 0.49449(16) 1.1880(2) 0.0320(7) Uani 1 1 d . . . H44C H 0.3736 0.4639 1.2211 0.038 Uiso 1 1 calc R . . H44D H 0.3805 0.5101 1.1441 0.038 Uiso 1 1 calc R . . C45A C 0.3164(2) 0.54611(17) 1.2454(2) 0.0404(8) Uani 1 1 d . . . H45C H 0.2770 0.5305 1.2885 0.048 Uiso 1 1 calc R . . H45D H 0.2854 0.5768 1.2120 0.048 Uiso 1 1 calc R . . C46A C 0.3917(3) 0.5763(3) 1.2890(4) 0.0643(13) Uani 1 1 d . . . H46D H 0.4227 0.5462 1.3224 0.096 Uiso 1 1 calc R . . H46E H 0.3712 0.6085 1.3259 0.096 Uiso 1 1 calc R . . H46F H 0.4298 0.5935 1.2468 0.096 Uiso 1 1 calc R . . C47A C 0.0076(2) 0.37556(17) 0.6632(2) 0.0327(8) Uani 1 1 d . . . C48A C -0.0179(4) 0.4137(2) 0.7385(3) 0.0581(13) Uani 1 1 d . . . H48C H -0.0575 0.3900 0.7736 0.070 Uiso 1 1 calc R . . H48D H 0.0334 0.4222 0.7727 0.070 Uiso 1 1 calc R . . C49A C -0.0599(3) 0.4732(2) 0.7156(3) 0.0544(11) Uani 1 1 d . . . H49C H -0.1038 0.4651 0.6724 0.065 Uiso 1 1 calc R . . H49D H -0.0894 0.4887 0.7659 0.065 Uiso 1 1 calc R . . C50A C -0.0023(3) 0.5225(2) 0.6832(3) 0.0562(11) Uani 1 1 d . . . H50C H 0.0296 0.5067 0.6345 0.067 Uiso 1 1 calc R . . H50D H 0.0396 0.5327 0.7275 0.067 Uiso 1 1 calc R . . C51A C -0.0485(4) 0.5799(2) 0.6568(3) 0.0619(12) Uani 1 1 d . . . H51C H -0.0927 0.5691 0.6150 0.074 Uiso 1 1 calc R . . H51D H -0.0776 0.5968 0.7065 0.074 Uiso 1 1 calc R . . C52A C 0.0072(5) 0.6279(3) 0.6201(5) 0.092(2) Uani 1 1 d . . . H52D H 0.0470 0.6425 0.6630 0.138 Uiso 1 1 calc R . . H52E H -0.0281 0.6615 0.6003 0.138 Uiso 1 1 calc R . . H52F H 0.0390 0.6111 0.5729 0.138 Uiso 1 1 calc R . . O1G O 0.2709(2) 0.49532(17) 0.93891(18) 0.0595(8) Uani 1 1 d . . . C1G C 0.2945(2) 0.48592(18) 0.8675(2) 0.0383(8) Uani 1 1 d . . . C2G C 0.3635(2) 0.52326(17) 0.8258(2) 0.0364(7) Uani 1 1 d . . . H2G H 0.3340 0.5484 0.7824 0.044 Uiso 1 1 calc R . . C3G C 0.4260(2) 0.48280(19) 0.7777(3) 0.0428(8) Uani 1 1 d . . . H3G1 H 0.4626 0.5085 0.7422 0.051 Uiso 1 1 calc R . . H3G2 H 0.4630 0.4615 0.8185 0.051 Uiso 1 1 calc R . . C4G C 0.3819(2) 0.43651(18) 0.7227(2) 0.0382(8) Uani 1 1 d . . . H4G1 H 0.4251 0.4110 0.6950 0.046 Uiso 1 1 calc R . . H4G2 H 0.3491 0.4576 0.6783 0.046 Uiso 1 1 calc R . . C5G C 0.3220(2) 0.39629(18) 0.7729(2) 0.0389(8) Uani 1 1 d . . . H5G H 0.3560 0.3762 0.8182 0.047 Uiso 1 1 calc R . . C6G C 0.2553(2) 0.43668(19) 0.8152(2) 0.0400(8) Uani 1 1 d . . . H6G1 H 0.2188 0.4551 0.7715 0.048 Uiso 1 1 calc R . . H6G2 H 0.2187 0.4114 0.8514 0.048 Uiso 1 1 calc R . . C7G C 0.2814(3) 0.3475(2) 0.7203(3) 0.0546(11) Uani 1 1 d . . . H7G1 H 0.2442 0.3660 0.6780 0.082 Uiso 1 1 calc R . . H7G2 H 0.2479 0.3208 0.7563 0.082 Uiso 1 1 calc R . . H7G3 H 0.3257 0.3240 0.6922 0.082 Uiso 1 1 calc R . . C8G C 0.4062(3) 0.56822(19) 0.8868(3) 0.0465(9) Uani 1 1 d . . . H8G H 0.3599 0.5882 0.9193 0.056 Uiso 1 1 calc R . . C9G C 0.4526(4) 0.6177(2) 0.8391(3) 0.0671(14) Uani 1 1 d . . . H9G1 H 0.4780 0.6462 0.8791 0.101 Uiso 1 1 calc R . . H9G2 H 0.4124 0.6391 0.8027 0.101 Uiso 1 1 calc R . . H9G3 H 0.4975 0.5996 0.8049 0.101 Uiso 1 1 calc R . . C10G C 0.4653(3) 0.5376(2) 0.9504(3) 0.0565(11) Uani 1 1 d . . . H10B H 0.4338 0.5065 0.9809 0.085 Uiso 1 1 calc R . . H10C H 0.4868 0.5678 0.9902 0.085 Uiso 1 1 calc R . . H10D H 0.5131 0.5190 0.9209 0.085 Uiso 1 1 calc R . . O1H O 0.2377(3) 0.6567(2) 0.7804(3) 0.0882(14) Uani 1 1 d . . . C1H C 0.1841(4) 0.6758(3) 0.8262(3) 0.0622(13) Uani 1 1 d . . . C2H C 0.1652(3) 0.7433(2) 0.8339(3) 0.0502(10) Uani 1 1 d . . . H2H H 0.1887 0.7561 0.8895 0.060 Uiso 1 1 calc R . . C3H C 0.0687(3) 0.7538(2) 0.8384(3) 0.0526(10) Uani 1 1 d . . . H3H1 H 0.0577 0.7968 0.8511 0.063 Uiso 1 1 calc R . . H3H2 H 0.0429 0.7446 0.7831 0.063 Uiso 1 1 calc R . . C4H C 0.0266(4) 0.7147(3) 0.9052(3) 0.0653(13) Uani 1 1 d . . . H4H1 H 0.0503 0.7250 0.9610 0.078 Uiso 1 1 calc R . . H4H2 H -0.0351 0.7231 0.9061 0.078 Uiso 1 1 calc R . . C5H C 0.0410(5) 0.6480(3) 0.8877(4) 0.0776(17) Uani 1 1 d . . . H5H H 0.0166 0.6387 0.8311 0.093 Uiso 1 1 calc R . . C6H C 0.1353(5) 0.6350(3) 0.8851(4) 0.0817(18) Uani 1 1 d . . . H6H1 H 0.1438 0.5925 0.8677 0.098 Uiso 1 1 calc R . . H6H2 H 0.1590 0.6395 0.9424 0.098 Uiso 1 1 calc R . . C7H C -0.0041(7) 0.6074(4) 0.9529(5) 0.126(3) Uani 1 1 d . . . H7H1 H 0.0165 0.6173 1.0093 0.189 Uiso 1 1 calc R . . H7H2 H 0.0081 0.5649 0.9407 0.189 Uiso 1 1 calc R . . H7H3 H -0.0656 0.6142 0.9498 0.189 Uiso 1 1 calc R . . C8H C 0.2105(3) 0.7824(2) 0.7676(3) 0.0558(11) Uani 1 1 d . . . H8H H 0.2718 0.7705 0.7690 0.067 Uiso 1 1 calc R . . C9H C 0.2077(4) 0.8493(3) 0.7842(5) 0.087(2) Uani 1 1 d . . . H9H1 H 0.2450 0.8702 0.7447 0.131 Uiso 1 1 calc R . . H9H2 H 0.2268 0.8573 0.8417 0.131 Uiso 1 1 calc R . . H9H3 H 0.1493 0.8639 0.7770 0.131 Uiso 1 1 calc R . . C10H C 0.1791(4) 0.7707(3) 0.6790(3) 0.0696(14) Uani 1 1 d . . . H10E H 0.1203 0.7847 0.6734 0.104 Uiso 1 1 calc R . . H10F H 0.1817 0.7273 0.6671 0.104 Uiso 1 1 calc R . . H10G H 0.2150 0.7925 0.6391 0.104 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0228(11) 0.0237(11) 0.0309(11) 0.0031(9) 0.0008(9) -0.0052(9) O2 0.0239(11) 0.0275(11) 0.0263(11) -0.0019(9) 0.0025(9) -0.0057(9) O3 0.0196(10) 0.0215(10) 0.0276(11) -0.0003(9) 0.0045(8) 0.0009(8) O4 0.0245(11) 0.0216(10) 0.0270(11) 0.0000(9) 0.0011(9) 0.0000(9) O5 0.0294(12) 0.0406(14) 0.0354(12) 0.0119(11) 0.0031(10) -0.0087(11) O6 0.0415(14) 0.0409(14) 0.0271(11) -0.0065(11) 0.0029(10) -0.0168(12) O7 0.0412(15) 0.0417(15) 0.0412(14) -0.0092(12) 0.0102(11) 0.0099(12) O8 0.0446(15) 0.0528(17) 0.0298(12) 0.0104(12) -0.0023(11) 0.0177(13) C1 0.0215(14) 0.0234(15) 0.0171(12) -0.0041(11) 0.0046(10) -0.0022(12) C2 0.0181(14) 0.0270(15) 0.0187(13) -0.0029(12) 0.0039(10) -0.0024(12) C3 0.0208(14) 0.0307(16) 0.0182(13) 0.0007(12) 0.0024(11) -0.0009(12) C4 0.0232(14) 0.0293(16) 0.0184(13) 0.0003(12) 0.0034(11) -0.0010(13) C5 0.0194(14) 0.0284(16) 0.0206(13) -0.0027(12) 0.0051(11) -0.0048(12) C6 0.0179(13) 0.0257(15) 0.0183(13) -0.0039(11) 0.0038(10) -0.0014(12) C7 0.0192(14) 0.0273(15) 0.0209(13) -0.0024(12) 0.0051(11) 0.0011(12) C8 0.0152(13) 0.0254(15) 0.0224(13) 0.0016(12) 0.0018(10) 0.0007(12) C9 0.0149(13) 0.0294(16) 0.0183(12) -0.0018(12) 0.0009(10) 0.0003(12) C10 0.0171(13) 0.0285(16) 0.0205(13) 0.0027(12) 0.0015(10) -0.0007(12) C11 0.0165(13) 0.0285(16) 0.0207(13) 0.0013(12) -0.0019(10) -0.0037(12) C12 0.0176(13) 0.0320(16) 0.0194(13) -0.0011(12) -0.0001(10) -0.0008(12) C13 0.0155(13) 0.0283(15) 0.0201(13) 0.0036(12) 0.0008(11) 0.0006(12) C14 0.0185(13) 0.0265(15) 0.0193(12) 0.0042(11) 0.0010(10) -0.0002(12) C15 0.0190(13) 0.0206(13) 0.0184(12) 0.0035(11) 0.0054(10) -0.0011(11) C16 0.0199(14) 0.0256(15) 0.0181(13) 0.0070(11) 0.0038(10) -0.0006(12) C17 0.0217(14) 0.0292(16) 0.0179(13) 0.0012(12) 0.0026(11) -0.0021(12) C18 0.0272(15) 0.0254(15) 0.0200(13) 0.0029(12) 0.0048(11) 0.0020(13) C19 0.0213(14) 0.0270(15) 0.0203(13) 0.0044(12) 0.0074(11) 0.0032(12) C20 0.0185(14) 0.0251(15) 0.0192(13) 0.0052(11) 0.0042(10) 0.0000(12) C21 0.0143(13) 0.0284(16) 0.0222(13) 0.0021(12) 0.0054(10) -0.0010(12) C22 0.0167(13) 0.0222(14) 0.0233(13) -0.0006(12) 0.0006(11) -0.0046(11) C23 0.0135(13) 0.0270(15) 0.0236(14) 0.0009(12) 0.0013(10) -0.0026(12) C24 0.0149(13) 0.0326(16) 0.0236(14) 0.0009(13) 0.0020(11) 0.0019(12) C25 0.0166(13) 0.0335(17) 0.0260(14) 0.0042(13) -0.0003(11) 0.0007(13) C26 0.0172(14) 0.0336(17) 0.0215(14) 0.0030(12) -0.0009(11) -0.0016(12) C27 0.0158(13) 0.0270(15) 0.0212(13) -0.0008(12) 0.0009(10) -0.0069(12) C28 0.0194(14) 0.0306(16) 0.0189(13) -0.0020(12) 0.0005(11) -0.0053(12) C29 0.0286(17) 0.0352(18) 0.0291(16) 0.0045(14) 0.0047(13) -0.0036(14) C30 0.042(2) 0.048(2) 0.051(2) 0.0191(19) -0.0066(17) -0.0074(18) C31 0.047(2) 0.058(3) 0.062(3) 0.023(2) -0.002(2) -0.002(2) C32 0.059(3) 0.060(3) 0.076(3) 0.009(3) 0.002(2) -0.008(2) C33 0.067(3) 0.063(3) 0.121(5) -0.021(3) -0.006(3) -0.001(3) C34 0.091(5) 0.079(4) 0.116(6) -0.023(4) 0.017(4) 0.005(4) C35 0.0240(15) 0.0329(17) 0.0215(14) 0.0029(13) -0.0015(11) -0.0053(13) C36 0.0279(16) 0.0319(16) 0.0245(14) 0.0021(13) 0.0032(12) -0.0071(13) C37 0.064(3) 0.032(2) 0.051(2) -0.0071(17) 0.028(2) -0.0162(19) C38 0.064(3) 0.033(2) 0.069(3) 0.008(2) 0.040(2) -0.0007(19) C39 0.067(4) 0.038(3) 0.040(3) -0.016(2) 0.021(3) -0.025(3) C40 0.095(7) 0.045(4) 0.046(4) -0.011(3) 0.025(4) -0.036(5) C38B 0.064(3) 0.033(2) 0.069(3) 0.008(2) 0.040(2) -0.0007(19) C39B 0.078(10) 0.052(8) 0.038(6) -0.009(6) 0.020(6) -0.023(7) C40B 0.096(13) 0.034(6) 0.034(6) -0.002(5) 0.025(8) -0.004(8) C41 0.0388(18) 0.0302(16) 0.0239(14) -0.0018(13) 0.0085(13) 0.0029(14) C42 0.055(2) 0.041(2) 0.063(3) -0.016(2) -0.006(2) -0.0040(19) C43 0.089(4) 0.044(2) 0.066(3) -0.016(2) -0.002(3) -0.005(2) C44 0.143(7) 0.060(4) 0.111(5) -0.010(4) -0.048(5) -0.027(4) C45 0.132(8) 0.097(6) 0.191(10) -0.043(7) 0.004(7) -0.023(6) C46 0.088(7) 0.193(14) 0.38(2) -0.128(15) -0.017(10) -0.029(8) C47 0.0205(15) 0.0400(19) 0.0279(15) 0.0069(14) -0.0016(12) 0.0050(14) C48 0.0329(17) 0.042(2) 0.0327(16) 0.0069(15) -0.0004(13) 0.0157(15) C49 0.043(2) 0.0360(18) 0.0397(18) 0.0028(15) -0.0026(15) 0.0058(16) C50 0.063(2) 0.0341(18) 0.0338(17) 0.0077(15) 0.0092(16) 0.0035(17) C51 0.095(4) 0.045(2) 0.041(2) 0.0013(18) -0.003(2) -0.008(2) C52 0.139(6) 0.046(3) 0.048(2) 0.000(2) 0.016(3) -0.012(3) O1A 0.0225(11) 0.0202(10) 0.0275(10) 0.0060(9) -0.0008(9) -0.0023(9) O2A 0.0260(11) 0.0205(10) 0.0210(10) -0.0003(8) 0.0036(8) -0.0024(9) O3A 0.0233(11) 0.0199(10) 0.0240(10) -0.0010(9) 0.0041(8) 0.0004(9) O4A 0.0278(11) 0.0180(10) 0.0218(10) 0.0000(8) 0.0008(9) 0.0001(9) O5A 0.0308(13) 0.0393(14) 0.0449(14) 0.0182(12) 0.0088(11) -0.0053(12) O6A 0.0312(12) 0.0344(13) 0.0242(10) -0.0021(9) -0.0008(9) -0.0091(10) O7A 0.0244(11) 0.0360(13) 0.0327(11) -0.0106(10) 0.0047(9) 0.0016(10) O8A 0.0513(16) 0.0458(16) 0.0321(13) 0.0032(12) -0.0075(11) 0.0227(14) C1A 0.0221(14) 0.0157(13) 0.0181(12) -0.0001(10) 0.0017(11) 0.0001(11) C2A 0.0209(14) 0.0200(14) 0.0171(12) -0.0033(11) 0.0024(10) -0.0023(11) C3A 0.0226(14) 0.0243(15) 0.0177(12) -0.0005(11) 0.0005(11) 0.0019(12) C4A 0.0233(14) 0.0222(14) 0.0175(12) 0.0021(11) 0.0038(10) -0.0010(12) C5A 0.0224(14) 0.0211(14) 0.0178(12) 0.0000(11) 0.0044(10) -0.0009(12) C6A 0.0198(14) 0.0207(14) 0.0155(12) -0.0016(11) 0.0012(10) 0.0024(11) C7A 0.0177(13) 0.0225(14) 0.0180(12) 0.0005(11) 0.0021(10) 0.0009(11) C8A 0.0164(13) 0.0180(13) 0.0200(12) 0.0000(11) 0.0017(10) 0.0005(11) C9A 0.0164(13) 0.0219(14) 0.0198(13) 0.0017(11) 0.0015(10) 0.0040(11) C10A 0.0157(13) 0.0261(15) 0.0178(12) 0.0015(11) 0.0017(10) -0.0002(11) C11A 0.0174(13) 0.0234(15) 0.0222(13) 0.0001(12) 0.0000(10) 0.0016(12) C12A 0.0173(13) 0.0227(14) 0.0183(12) -0.0003(11) -0.0004(10) 0.0019(11) C13A 0.0163(13) 0.0225(14) 0.0182(13) 0.0023(11) 0.0005(10) 0.0034(11) C14A 0.0193(13) 0.0249(14) 0.0174(12) 0.0032(11) 0.0030(10) 0.0006(12) C15A 0.0220(14) 0.0205(14) 0.0150(12) 0.0045(11) 0.0027(10) 0.0015(12) C16A 0.0202(14) 0.0236(14) 0.0154(12) 0.0033(11) 0.0033(10) 0.0008(12) C17A 0.0199(14) 0.0262(15) 0.0165(12) 0.0021(11) 0.0025(10) -0.0024(12) C18A 0.0221(14) 0.0228(14) 0.0172(12) 0.0018(11) 0.0055(10) 0.0004(12) C19A 0.0187(13) 0.0250(15) 0.0172(12) 0.0027(11) 0.0022(10) 0.0019(12) C20A 0.0197(14) 0.0221(14) 0.0161(12) 0.0053(11) 0.0017(10) -0.0018(11) C21A 0.0185(13) 0.0233(15) 0.0207(13) 0.0019(11) 0.0012(10) -0.0018(11) C22A 0.0164(13) 0.0193(14) 0.0233(13) -0.0005(11) 0.0002(10) -0.0017(11) C23A 0.0154(13) 0.0243(15) 0.0193(13) 0.0015(11) 0.0013(10) -0.0047(11) C24A 0.0191(13) 0.0275(15) 0.0216(13) 0.0001(12) -0.0003(11) 0.0015(12) C25A 0.0209(14) 0.0293(16) 0.0258(14) 0.0015(13) -0.0011(11) 0.0049(13) C26A 0.0179(13) 0.0297(16) 0.0216(13) 0.0033(12) -0.0018(11) -0.0006(12) C27A 0.0183(13) 0.0236(14) 0.0186(13) -0.0021(11) 0.0001(10) -0.0038(12) C28A 0.0209(14) 0.0224(14) 0.0191(13) -0.0019(11) -0.0015(11) -0.0026(12) C29A 0.0266(16) 0.0272(16) 0.0216(14) 0.0064(12) 0.0044(11) 0.0011(13) C30A 0.0378(18) 0.0318(17) 0.0322(16) 0.0100(14) -0.0058(13) -0.0040(14) C31A 0.0317(17) 0.0323(17) 0.050(2) 0.0063(15) -0.0031(15) 0.0021(14) C32A 0.0368(18) 0.0411(19) 0.0386(18) 0.0041(15) -0.0045(14) 0.0004(15) C33A 0.059(3) 0.054(3) 0.059(3) -0.006(2) 0.005(2) 0.013(2) C34A 0.096(4) 0.059(3) 0.070(3) -0.018(3) -0.005(3) 0.016(3) C35A 0.0171(13) 0.0240(15) 0.0255(14) -0.0008(12) -0.0014(11) -0.0021(12) C36A 0.0310(16) 0.0283(16) 0.0285(15) 0.0020(13) 0.0014(12) -0.0042(13) C37A 0.050(2) 0.0286(18) 0.045(2) -0.0062(15) 0.0181(17) -0.0119(16) C38A 0.037(5) 0.030(3) 0.055(4) 0.003(3) 0.025(3) -0.014(3) C39A 0.063(4) 0.040(3) 0.039(3) 0.008(2) 0.013(3) -0.011(3) C40A 0.089(7) 0.041(4) 0.043(4) 0.007(3) 0.025(4) -0.002(4) C38C 0.038(12) 0.020(7) 0.084(14) -0.003(7) 0.046(9) -0.009(7) C39C 0.073(9) 0.031(6) 0.033(6) -0.010(5) 0.026(6) -0.024(6) C40C 0.100(17) 0.043(9) 0.044(9) 0.017(7) 0.028(10) -0.017(10) C41A 0.0225(14) 0.0270(14) 0.0198(13) 0.0002(11) 0.0044(11) -0.0003(12) C42A 0.0208(13) 0.0283(15) 0.0297(14) -0.0060(12) 0.0001(11) 0.0012(12) C43A 0.0254(14) 0.0293(15) 0.0309(15) -0.0060(12) -0.0003(12) -0.0016(12) C44A 0.0263(15) 0.0324(16) 0.0372(16) -0.0023(14) -0.0033(12) -0.0042(13) C45A 0.0397(19) 0.0321(17) 0.049(2) -0.0080(15) -0.0077(16) -0.0033(15) C46A 0.053(3) 0.062(3) 0.078(3) -0.029(3) -0.012(2) -0.015(2) C47A 0.0294(17) 0.0365(19) 0.0322(17) 0.0033(15) -0.0008(14) 0.0126(15) C48A 0.086(3) 0.049(3) 0.039(2) 0.0078(19) 0.020(2) 0.036(3) C49A 0.061(3) 0.050(2) 0.052(2) 0.0040(19) 0.013(2) 0.022(2) C50A 0.054(3) 0.055(3) 0.060(3) -0.006(2) -0.004(2) 0.007(2) C51A 0.069(3) 0.047(2) 0.069(3) -0.004(2) 0.004(2) 0.010(2) C52A 0.092(5) 0.058(3) 0.126(6) 0.003(4) 0.030(4) 0.002(3) O1G 0.067(2) 0.069(2) 0.0421(15) -0.0028(15) 0.0190(14) -0.0078(17) C1G 0.0379(18) 0.042(2) 0.0347(17) 0.0055(15) 0.0050(14) 0.0048(16) C2G 0.0399(18) 0.0350(18) 0.0342(16) 0.0073(14) 0.0027(14) -0.0009(15) C3G 0.0326(18) 0.046(2) 0.050(2) -0.0011(17) 0.0079(15) -0.0028(16) C4G 0.0345(18) 0.0416(19) 0.0385(18) -0.0002(15) 0.0052(14) 0.0014(15) C5G 0.0344(18) 0.0401(19) 0.0420(18) 0.0048(16) -0.0013(14) -0.0020(15) C6G 0.0295(17) 0.050(2) 0.0408(18) 0.0039(16) 0.0073(14) -0.0044(16) C7G 0.046(2) 0.049(2) 0.069(3) -0.016(2) 0.007(2) -0.010(2) C8G 0.054(2) 0.042(2) 0.044(2) -0.0009(17) -0.0052(18) -0.0030(18) C9G 0.090(4) 0.045(2) 0.067(3) 0.005(2) -0.006(3) -0.016(3) C10G 0.063(3) 0.058(3) 0.048(2) 0.002(2) -0.011(2) -0.005(2) O1H 0.101(3) 0.086(3) 0.078(3) -0.005(2) 0.020(2) 0.047(3) C1H 0.070(3) 0.063(3) 0.054(3) -0.002(2) -0.005(2) 0.025(3) C2H 0.044(2) 0.060(3) 0.046(2) -0.0112(19) 0.0002(17) 0.007(2) C3H 0.045(2) 0.054(3) 0.060(3) 0.001(2) 0.0102(19) 0.0072(19) C4H 0.070(3) 0.061(3) 0.064(3) 0.007(2) 0.017(2) 0.001(3) C5H 0.109(5) 0.062(3) 0.062(3) 0.006(3) 0.019(3) -0.007(3) C6H 0.123(5) 0.059(3) 0.064(3) 0.004(3) 0.001(3) 0.027(3) C7H 0.176(9) 0.084(5) 0.118(6) 0.039(5) 0.046(6) -0.018(6) C8H 0.040(2) 0.063(3) 0.064(3) -0.009(2) 0.0096(19) 0.000(2) C9H 0.076(4) 0.070(4) 0.116(5) -0.030(4) 0.039(4) -0.026(3) C10H 0.082(4) 0.066(3) 0.062(3) 0.004(3) 0.013(3) -0.008(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.372(4) . ? O1 H1 0.8400 . ? O2 C8 1.370(4) . ? O2 H2 0.8400 . ? O3 C15 1.378(4) . ? O3 H3 0.8400 . ? O4 C22 1.376(4) . ? O4 H4 0.8400 . ? O5 C29 1.219(4) . ? O6 C35 1.220(4) . ? O7 C41 1.223(4) . ? O8 C47 1.221(4) . ? C1 C2 1.396(4) . ? C1 C6 1.408(4) . ? C2 C3 1.393(4) . ? C2 C28 1.527(4) . ? C3 C4 1.398(4) . ? C3 H3A1 0.9500 . ? C4 C5 1.394(4) . ? C4 C29 1.482(5) . ? C5 C6 1.382(4) . ? C5 H5 0.9500 . ? C6 C7 1.521(4) . ? C7 C9 1.520(4) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.402(4) . ? C8 C13 1.404(4) . ? C9 C10 1.390(4) . ? C10 C11 1.395(4) . ? C10 H10 0.9500 . ? C11 C12 1.401(4) . ? C11 C35 1.491(5) . ? C12 C13 1.387(4) . ? C12 H12 0.9500 . ? C13 C14 1.521(4) . ? C14 C16 1.515(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.401(4) . ? C15 C20 1.408(4) . ? C16 C17 1.381(5) . ? C17 C18 1.404(4) . ? C17 H17 0.9500 . ? C18 C19 1.385(5) . ? C18 C41 1.484(5) . ? C19 C20 1.386(4) . ? C19 H19 0.9500 . ? C20 C21 1.516(4) . ? C21 C23 1.527(4) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.396(4) . ? C22 C27 1.402(4) . ? C23 C24 1.392(4) . ? C24 C25 1.395(4) . ? C24 H24 0.9500 . ? C25 C26 1.400(4) . ? C25 C47 1.483(5) . ? C26 C27 1.386(5) . ? C26 H26 0.9500 . ? C27 C28 1.523(4) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.537(5) . ? C30 C31 1.529(6) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.481(8) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.520(8) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.485(9) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.517(4) . ? C36 C37 1.513(5) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.519(5) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.473(6) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.516(7) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C39B C40B 1.525(9) . ? C39B H39E 0.9900 . ? C39B H39F 0.9900 . ? C40B H40G 0.9800 . ? C40B H40H 0.9800 . ? C40B H40I 0.9800 . ? C41 C42 1.501(6) . ? C42 C43 1.506(6) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.542(9) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.395(12) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.463(14) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.504(5) . ? C48 C49 1.539(6) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.516(5) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.523(7) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C52 1.498(7) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? O1A C1A 1.378(3) . ? O1A H1A 0.8400 . ? O2A C8A 1.374(4) . ? O2A H2A 0.8400 . ? O3A C15A 1.379(4) . ? O3A H3A 0.8400 . ? O4A C22A 1.381(4) . ? O4A H4A 0.8400 . ? O5A C29A 1.218(4) . ? O6A C35A 1.215(4) . ? O7A C41A 1.216(4) . ? O8A C47A 1.202(4) . ? C1A C2A 1.394(4) . ? C1A C6A 1.399(4) . ? C2A C3A 1.392(4) . ? C2A C28A 1.528(4) . ? C3A C4A 1.393(4) . ? C3A H3A2 0.9500 . ? C4A C5A 1.407(4) . ? C4A C29A 1.495(4) . ? C5A C6A 1.388(4) . ? C5A H5A 0.9500 . ? C6A C7A 1.516(4) . ? C7A C9A 1.519(4) . ? C7A H7C 0.9900 . ? C7A H7D 0.9900 . ? C8A C9A 1.391(4) . ? C8A C13A 1.407(4) . ? C9A C10A 1.396(4) . ? C10A C11A 1.398(4) . ? C10A H10A 0.9500 . ? C11A C12A 1.404(4) . ? C11A C35A 1.491(4) . ? C12A C13A 1.382(4) . ? C12A H12A 0.9500 . ? C13A C14A 1.519(4) . ? C14A C16A 1.524(4) . ? C14A H14C 0.9900 . ? C14A H14D 0.9900 . ? C15A C20A 1.396(4) . ? C15A C16A 1.401(4) . ? C16A C17A 1.395(4) . ? C17A C18A 1.391(4) . ? C17A H17A 0.9500 . ? C18A C19A 1.402(4) . ? C18A C41A 1.496(4) . ? C19A C20A 1.389(4) . ? C19A H19A 0.9500 . ? C20A C21A 1.521(4) . ? C21A C23A 1.523(4) . ? C21A H21C 0.9900 . ? C21A H21D 0.9900 . ? C22A C27A 1.400(4) . ? C22A C23A 1.402(4) . ? C23A C24A 1.392(4) . ? C24A C25A 1.394(4) . ? C24A H24A 0.9500 . ? C25A C26A 1.393(4) . ? C25A C47A 1.499(5) . ? C26A C27A 1.387(4) . ? C26A H26A 0.9500 . ? C27A C28A 1.522(4) . ? C28A H28C 0.9900 . ? C28A H28D 0.9900 . ? C29A C30A 1.509(5) . ? C30A C31A 1.535(5) . ? C30A H30C 0.9900 . ? C30A H30D 0.9900 . ? C31A C32A 1.515(5) . ? C31A H31C 0.9900 . ? C31A H31D 0.9900 . ? C32A C33A 1.530(6) . ? C32A H32E 0.9900 . ? C32A H32F 0.9900 . ? C33A C34A 1.519(8) . ? C33A H33E 0.9900 . ? C33A H33F 0.9900 . ? C34A H34G 0.9800 . ? C34A H34H 0.9800 . ? C34A H34I 0.9800 . ? C35A C36A 1.519(4) . ? C36A C37A 1.515(5) . ? C36A H36C 0.9900 . ? C36A H36D 0.9900 . ? C37A C38A 1.533(7) . ? C37A C38C 1.542(10) . ? C37A H37C 0.9900 . ? C37A H37D 0.9900 . ? C38A C39A 1.516(8) . ? C38A H38C 0.9900 . ? C38A H38D 0.9900 . ? C39A C40A 1.539(7) . ? C39A H39C 0.9900 . ? C39A H39D 0.9900 . ? C40A H40D 0.9800 . ? C40A H40E 0.9800 . ? C40A H40F 0.9800 . ? C38C C39C 1.525(10) . ? C38C H38G 0.9900 . ? C38C H38H 0.9900 . ? C39C C40C 1.528(9) . ? C39C H39G 0.9900 . ? C39C H39H 0.9900 . ? C40C H40J 0.9800 . ? C40C H40K 0.9800 . ? C40C H40L 0.9800 . ? C41A C42A 1.512(4) . ? C42A C43A 1.519(4) . ? C42A H42C 0.9900 . ? C42A H42D 0.9900 . ? C43A C44A 1.521(4) . ? C43A H43C 0.9900 . ? C43A H43D 0.9900 . ? C44A C45A 1.519(5) . ? C44A H44C 0.9900 . ? C44A H44D 0.9900 . ? C45A C46A 1.527(5) . ? C45A H45C 0.9900 . ? C45A H45D 0.9900 . ? C46A H46D 0.9800 . ? C46A H46E 0.9800 . ? C46A H46F 0.9800 . ? C47A C48A 1.523(5) . ? C48A C49A 1.518(6) . ? C48A H48C 0.9900 . ? C48A H48D 0.9900 . ? C49A C50A 1.511(7) . ? C49A H49C 0.9900 . ? C49A H49D 0.9900 . ? C50A C51A 1.522(7) . ? C50A H50C 0.9900 . ? C50A H50D 0.9900 . ? C51A C52A 1.498(9) . ? C51A H51C 0.9900 . ? C51A H51D 0.9900 . ? C52A H52D 0.9800 . ? C52A H52E 0.9800 . ? C52A H52F 0.9800 . ? O1G C1G 1.218(5) . ? C1G C6G 1.502(6) . ? C1G C2G 1.521(5) . ? C2G C3G 1.538(5) . ? C2G C8G 1.544(5) . ? C2G H2G 1.0000 . ? C3G C4G 1.515(6) . ? C3G H3G1 0.9900 . ? C3G H3G2 0.9900 . ? C4G C5G 1.527(5) . ? C4G H4G1 0.9900 . ? C4G H4G2 0.9900 . ? C5G C7G 1.507(6) . ? C5G C6G 1.537(5) . ? C5G H5G 1.0000 . ? C6G H6G1 0.9900 . ? C6G H6G2 0.9900 . ? C7G H7G1 0.9800 . ? C7G H7G2 0.9800 . ? C7G H7G3 0.9800 . ? C8G C9G 1.522(7) . ? C8G C10G 1.530(6) . ? C8G H8G 1.0000 . ? C9G H9G1 0.9800 . ? C9G H9G2 0.9800 . ? C9G H9G3 0.9800 . ? C10G H10B 0.9800 . ? C10G H10C 0.9800 . ? C10G H10D 0.9800 . ? O1H C1H 1.196(6) . ? C1H C6H 1.514(9) . ? C1H C2H 1.528(7) . ? C2H C3H 1.539(6) . ? C2H C8H 1.544(7) . ? C2H H2H 1.0000 . ? C3H C4H 1.525(7) . ? C3H H3H1 0.9900 . ? C3H H3H2 0.9900 . ? C4H C5H 1.519(8) . ? C4H H4H1 0.9900 . ? C4H H4H2 0.9900 . ? C5H C6H 1.512(10) . ? C5H C7H 1.549(8) . ? C5H H5H 1.0000 . ? C6H H6H1 0.9900 . ? C6H H6H2 0.9900 . ? C7H H7H1 0.9800 . ? C7H H7H2 0.9800 . ? C7H H7H3 0.9800 . ? C8H C9H 1.503(8) . ? C8H C10H 1.517(8) . ? C8H H8H 1.0000 . ? C9H H9H1 0.9800 . ? C9H H9H2 0.9800 . ? C9H H9H3 0.9800 . ? C10H H10E 0.9800 . ? C10H H10F 0.9800 . ? C10H H10G 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 H1 109.5 . . ? C8 O2 H2 109.5 . . ? C15 O3 H3 109.5 . . ? C22 O4 H4 109.5 . . ? O1 C1 C2 121.0(3) . . ? O1 C1 C6 116.9(3) . . ? C2 C1 C6 122.1(3) . . ? C3 C2 C1 117.9(3) . . ? C3 C2 C28 119.3(3) . . ? C1 C2 C28 122.7(3) . . ? C2 C3 C4 121.3(3) . . ? C2 C3 H3A1 119.3 . . ? C4 C3 H3A1 119.3 . . ? C5 C4 C3 119.1(3) . . ? C5 C4 C29 118.9(3) . . ? C3 C4 C29 122.0(3) . . ? C6 C5 C4 121.5(3) . . ? C6 C5 H5 119.2 . . ? C4 C5 H5 119.2 . . ? C5 C6 C1 118.0(3) . . ? C5 C6 C7 120.9(3) . . ? C1 C6 C7 121.0(3) . . ? C9 C7 C6 111.7(2) . . ? C9 C7 H7A 109.3 . . ? C6 C7 H7A 109.3 . . ? C9 C7 H7B 109.3 . . ? C6 C7 H7B 109.3 . . ? H7A C7 H7B 107.9 . . ? O2 C8 C9 121.4(3) . . ? O2 C8 C13 117.0(3) . . ? C9 C8 C13 121.6(3) . . ? C10 C9 C8 117.8(3) . . ? C10 C9 C7 120.1(3) . . ? C8 C9 C7 122.1(3) . . ? C9 C10 C11 121.9(3) . . ? C9 C10 H10 119.0 . . ? C11 C10 H10 119.0 . . ? C10 C11 C12 119.0(3) . . ? C10 C11 C35 122.0(3) . . ? C12 C11 C35 119.0(3) . . ? C13 C12 C11 120.7(3) . . ? C13 C12 H12 119.7 . . ? C11 C12 H12 119.7 . . ? C12 C13 C8 118.9(3) . . ? C12 C13 C14 120.6(3) . . ? C8 C13 C14 120.4(3) . . ? C16 C14 C13 111.3(2) . . ? C16 C14 H14A 109.4 . . ? C13 C14 H14A 109.4 . . ? C16 C14 H14B 109.4 . . ? C13 C14 H14B 109.4 . . ? H14A C14 H14B 108.0 . . ? O3 C15 C16 120.6(3) . . ? O3 C15 C20 117.1(3) . . ? C16 C15 C20 122.3(3) . . ? C17 C16 C15 117.8(3) . . ? C17 C16 C14 119.5(3) . . ? C15 C16 C14 122.7(3) . . ? C16 C17 C18 121.3(3) . . ? C16 C17 H17 119.4 . . ? C18 C17 H17 119.4 . . ? C19 C18 C17 119.5(3) . . ? C19 C18 C41 119.4(3) . . ? C17 C18 C41 121.1(3) . . ? C18 C19 C20 121.4(3) . . ? C18 C19 H19 119.3 . . ? C20 C19 H19 119.3 . . ? C19 C20 C15 117.7(3) . . ? C19 C20 C21 121.1(3) . . ? C15 C20 C21 121.1(3) . . ? C20 C21 C23 111.3(2) . . ? C20 C21 H21A 109.4 . . ? C23 C21 H21A 109.4 . . ? C20 C21 H21B 109.4 . . ? C23 C21 H21B 109.4 . . ? H21A C21 H21B 108.0 . . ? O4 C22 C23 120.5(3) . . ? O4 C22 C27 117.7(3) . . ? C23 C22 C27 121.8(3) . . ? C24 C23 C22 118.2(3) . . ? C24 C23 C21 119.4(3) . . ? C22 C23 C21 122.3(3) . . ? C23 C24 C25 121.5(3) . . ? C23 C24 H24 119.2 . . ? C25 C24 H24 119.2 . . ? C24 C25 C26 118.7(3) . . ? C24 C25 C47 122.0(3) . . ? C26 C25 C47 119.3(3) . . ? C27 C26 C25 121.4(3) . . ? C27 C26 H26 119.3 . . ? C25 C26 H26 119.3 . . ? C26 C27 C22 118.3(3) . . ? C26 C27 C28 119.9(3) . . ? C22 C27 C28 121.7(3) . . ? C27 C28 C2 111.7(2) . . ? C27 C28 H28A 109.3 . . ? C2 C28 H28A 109.3 . . ? C27 C28 H28B 109.3 . . ? C2 C28 H28B 109.3 . . ? H28A C28 H28B 107.9 . . ? O5 C29 C4 121.4(3) . . ? O5 C29 C30 120.6(3) . . ? C4 C29 C30 117.9(3) . . ? C31 C30 C29 114.2(3) . . ? C31 C30 H30A 108.7 . . ? C29 C30 H30A 108.7 . . ? C31 C30 H30B 108.7 . . ? C29 C30 H30B 108.7 . . ? H30A C30 H30B 107.6 . . ? C32 C31 C30 112.7(4) . . ? C32 C31 H31A 109.1 . . ? C30 C31 H31A 109.0 . . ? C32 C31 H31B 109.1 . . ? C30 C31 H31B 109.0 . . ? H31A C31 H31B 107.8 . . ? C31 C32 C33 112.5(5) . . ? C31 C32 H32A 109.1 . . ? C33 C32 H32A 109.1 . . ? C31 C32 H32B 109.1 . . ? C33 C32 H32B 109.1 . . ? H32A C32 H32B 107.8 . . ? C34 C33 C32 115.3(6) . . ? C34 C33 H33A 108.5 . . ? C32 C33 H33A 108.5 . . ? C34 C33 H33B 108.5 . . ? C32 C33 H33B 108.5 . . ? H33A C33 H33B 107.5 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? O6 C35 C11 120.5(3) . . ? O6 C35 C36 121.0(3) . . ? C11 C35 C36 118.4(3) . . ? C37 C36 C35 114.2(3) . . ? C37 C36 H36A 108.7 . . ? C35 C36 H36A 108.7 . . ? C37 C36 H36B 108.7 . . ? C35 C36 H36B 108.7 . . ? H36A C36 H36B 107.6 . . ? C36 C37 C38 112.3(3) . . ? C36 C37 H37A 109.1 . . ? C38 C37 H37A 109.1 . . ? C36 C37 H37B 109.1 . . ? C38 C37 H37B 109.1 . . ? H37A C37 H37B 107.9 . . ? C39 C38 C37 117.7(4) . . ? C39 C38 H38A 107.9 . . ? C37 C38 H38A 107.9 . . ? C39 C38 H38B 107.9 . . ? C37 C38 H38B 107.9 . . ? H38A C38 H38B 107.2 . . ? C38 C39 C40 115.5(5) . . ? C38 C39 H39A 108.4 . . ? C40 C39 H39A 108.4 . . ? C38 C39 H39B 108.4 . . ? C40 C39 H39B 108.4 . . ? H39A C39 H39B 107.5 . . ? C40B C39B H39E 109.6 . . ? C40B C39B H39F 109.6 . . ? H39E C39B H39F 108.1 . . ? C39B C40B H40G 109.5 . . ? C39B C40B H40H 109.5 . . ? H40G C40B H40H 109.5 . . ? C39B C40B H40I 109.5 . . ? H40G C40B H40I 109.5 . . ? H40H C40B H40I 109.5 . . ? O7 C41 C18 120.1(3) . . ? O7 C41 C42 121.0(3) . . ? C18 C41 C42 118.9(3) . . ? C41 C42 C43 112.9(4) . . ? C41 C42 H42A 109.0 . . ? C43 C42 H42A 109.0 . . ? C41 C42 H42B 109.0 . . ? C43 C42 H42B 109.0 . . ? H42A C42 H42B 107.8 . . ? C42 C43 C44 110.5(5) . . ? C42 C43 H43A 109.5 . . ? C44 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? C44 C43 H43B 109.5 . . ? H43A C43 H43B 108.1 . . ? C45 C44 C43 112.0(8) . . ? C45 C44 H44A 109.2 . . ? C43 C44 H44A 109.2 . . ? C45 C44 H44B 109.2 . . ? C43 C44 H44B 109.2 . . ? H44A C44 H44B 107.9 . . ? C44 C45 C46 112.7(10) . . ? C44 C45 H45A 109.0 . . ? C46 C45 H45A 109.0 . . ? C44 C45 H45B 109.0 . . ? C46 C45 H45B 109.0 . . ? H45A C45 H45B 107.8 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? O8 C47 C25 120.2(3) . . ? O8 C47 C48 119.3(3) . . ? C25 C47 C48 120.5(3) . . ? C47 C48 C49 112.3(3) . . ? C47 C48 H48A 109.2 . . ? C49 C48 H48A 109.2 . . ? C47 C48 H48B 109.2 . . ? C49 C48 H48B 109.2 . . ? H48A C48 H48B 107.9 . . ? C50 C49 C48 113.1(3) . . ? C50 C49 H49A 109.0 . . ? C48 C49 H49A 109.0 . . ? C50 C49 H49B 109.0 . . ? C48 C49 H49B 109.0 . . ? H49A C49 H49B 107.8 . . ? C49 C50 C51 112.8(4) . . ? C49 C50 H50A 109.0 . . ? C51 C50 H50A 109.0 . . ? C49 C50 H50B 109.0 . . ? C51 C50 H50B 109.0 . . ? H50A C50 H50B 107.8 . . ? C52 C51 C50 114.2(5) . . ? C52 C51 H51A 108.7 . . ? C50 C51 H51A 108.7 . . ? C52 C51 H51B 108.7 . . ? C50 C51 H51B 108.7 . . ? H51A C51 H51B 107.6 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C1A O1A H1A 109.5 . . ? C8A O2A H2A 109.5 . . ? C15A O3A H3A 109.5 . . ? C22A O4A H4A 109.5 . . ? O1A C1A C2A 121.3(3) . . ? O1A C1A C6A 116.2(3) . . ? C2A C1A C6A 122.5(3) . . ? C3A C2A C1A 117.8(3) . . ? C3A C2A C28A 119.3(3) . . ? C1A C2A C28A 122.8(3) . . ? C2A C3A C4A 121.5(3) . . ? C2A C3A H3A2 119.3 . . ? C4A C3A H3A2 119.3 . . ? C3A C4A C5A 119.2(3) . . ? C3A C4A C29A 122.4(3) . . ? C5A C4A C29A 118.4(3) . . ? C6A C5A C4A 120.7(3) . . ? C6A C5A H5A 119.6 . . ? C4A C5A H5A 119.6 . . ? C5A C6A C1A 118.3(3) . . ? C5A C6A C7A 120.2(3) . . ? C1A C6A C7A 121.4(3) . . ? C6A C7A C9A 111.7(2) . . ? C6A C7A H7C 109.3 . . ? C9A C7A H7C 109.3 . . ? C6A C7A H7D 109.3 . . ? C9A C7A H7D 109.3 . . ? H7C C7A H7D 108.0 . . ? O2A C8A C9A 121.2(3) . . ? O2A C8A C13A 116.5(2) . . ? C9A C8A C13A 122.2(3) . . ? C8A C9A C10A 118.1(3) . . ? C8A C9A C7A 122.8(3) . . ? C10A C9A C7A 119.1(2) . . ? C9A C10A C11A 121.1(3) . . ? C9A C10A H10A 119.4 . . ? C11A C10A H10A 119.4 . . ? C10A C11A C12A 119.2(3) . . ? C10A C11A C35A 121.8(3) . . ? C12A C11A C35A 119.0(3) . . ? C13A C12A C11A 121.0(3) . . ? C13A C12A H12A 119.5 . . ? C11A C12A H12A 119.5 . . ? C12A C13A C8A 118.3(3) . . ? C12A C13A C14A 120.9(3) . . ? C8A C13A C14A 120.8(3) . . ? C13A C14A C16A 111.6(2) . . ? C13A C14A H14C 109.3 . . ? C16A C14A H14C 109.3 . . ? C13A C14A H14D 109.3 . . ? C16A C14A H14D 109.3 . . ? H14C C14A H14D 108.0 . . ? O3A C15A C20A 117.4(3) . . ? O3A C15A C16A 120.6(3) . . ? C20A C15A C16A 122.0(3) . . ? C17A C16A C15A 118.0(3) . . ? C17A C16A C14A 119.2(3) . . ? C15A C16A C14A 122.8(3) . . ? C18A C17A C16A 121.2(3) . . ? C18A C17A H17A 119.4 . . ? C16A C17A H17A 119.4 . . ? C17A C18A C19A 119.6(3) . . ? C17A C18A C41A 121.7(3) . . ? C19A C18A C41A 118.7(3) . . ? C20A C19A C18A 120.6(3) . . ? C20A C19A H19A 119.7 . . ? C18A C19A H19A 119.7 . . ? C19A C20A C15A 118.7(3) . . ? C19A C20A C21A 120.0(3) . . ? C15A C20A C21A 121.2(3) . . ? C20A C21A C23A 111.5(2) . . ? C20A C21A H21C 109.3 . . ? C23A C21A H21C 109.3 . . ? C20A C21A H21D 109.3 . . ? C23A C21A H21D 109.3 . . ? H21C C21A H21D 108.0 . . ? O4A C22A C27A 117.4(3) . . ? O4A C22A C23A 120.5(3) . . ? C27A C22A C23A 122.1(3) . . ? C24A C23A C22A 117.7(3) . . ? C24A C23A C21A 119.3(3) . . ? C22A C23A C21A 122.9(3) . . ? C23A C24A C25A 121.3(3) . . ? C23A C24A H24A 119.3 . . ? C25A C24A H24A 119.3 . . ? C26A C25A C24A 119.5(3) . . ? C26A C25A C47A 118.5(3) . . ? C24A C25A C47A 122.0(3) . . ? C27A C26A C25A 120.9(3) . . ? C27A C26A H26A 119.6 . . ? C25A C26A H26A 119.6 . . ? C26A C27A C22A 118.4(3) . . ? C26A C27A C28A 120.1(3) . . ? C22A C27A C28A 121.4(3) . . ? C27A C28A C2A 110.8(2) . . ? C27A C28A H28C 109.5 . . ? C2A C28A H28C 109.5 . . ? C27A C28A H28D 109.5 . . ? C2A C28A H28D 109.5 . . ? H28C C28A H28D 108.1 . . ? O5A C29A C4A 120.5(3) . . ? O5A C29A C30A 119.9(3) . . ? C4A C29A C30A 119.6(3) . . ? C29A C30A C31A 114.3(3) . . ? C29A C30A H30C 108.7 . . ? C31A C30A H30C 108.7 . . ? C29A C30A H30D 108.7 . . ? C31A C30A H30D 108.7 . . ? H30C C30A H30D 107.6 . . ? C32A C31A C30A 113.5(3) . . ? C32A C31A H31C 108.9 . . ? C30A C31A H31C 108.9 . . ? C32A C31A H31D 108.9 . . ? C30A C31A H31D 108.9 . . ? H31C C31A H31D 107.7 . . ? C31A C32A C33A 111.8(3) . . ? C31A C32A H32E 109.2 . . ? C33A C32A H32E 109.2 . . ? C31A C32A H32F 109.2 . . ? C33A C32A H32F 109.2 . . ? H32E C32A H32F 107.9 . . ? C34A C33A C32A 113.8(5) . . ? C34A C33A H33E 108.8 . . ? C32A C33A H33E 108.8 . . ? C34A C33A H33F 108.8 . . ? C32A C33A H33F 108.8 . . ? H33E C33A H33F 107.7 . . ? C33A C34A H34G 109.5 . . ? C33A C34A H34H 109.5 . . ? H34G C34A H34H 109.5 . . ? C33A C34A H34I 109.5 . . ? H34G C34A H34I 109.5 . . ? H34H C34A H34I 109.5 . . ? O6A C35A C11A 120.7(3) . . ? O6A C35A C36A 120.7(3) . . ? C11A C35A C36A 118.6(3) . . ? C37A C36A C35A 113.5(3) . . ? C37A C36A H36C 108.9 . . ? C35A C36A H36C 108.9 . . ? C37A C36A H36D 108.9 . . ? C35A C36A H36D 108.9 . . ? H36C C36A H36D 107.7 . . ? C38A C37A C36A 116.9(5) . . ? C38A C37A C38C 18.9(7) . . ? C36A C37A C38C 103.3(6) . . ? C38A C37A H37C 108.1 . . ? C36A C37A H37C 108.1 . . ? C38C C37A H37C 102.5 . . ? C38A C37A H37D 108.1 . . ? C36A C37A H37D 108.1 . . ? C38C C37A H37D 126.5 . . ? H37C C37A H37D 107.3 . . ? C37A C38A C39A 109.7(5) . . ? C37A C38A H38C 109.7 . . ? C39A C38A H38C 109.7 . . ? C37A C38A H38D 109.7 . . ? C39A C38A H38D 109.7 . . ? H38C C38A H38D 108.2 . . ? C38A C39A C40A 109.6(6) . . ? C38A C39A H39C 109.8 . . ? C40A C39A H39C 109.8 . . ? C38A C39A H39D 109.8 . . ? C40A C39A H39D 109.8 . . ? H39C C39A H39D 108.2 . . ? C39C C38C C37A 116.4(10) . . ? C39C C38C H38G 108.2 . . ? C37A C38C H38G 108.2 . . ? C39C C38C H38H 108.2 . . ? C37A C38C H38H 108.2 . . ? H38G C38C H38H 107.3 . . ? C38C C39C C40C 118.1(11) . . ? C38C C39C H39G 107.8 . . ? C40C C39C H39G 107.8 . . ? C38C C39C H39H 107.8 . . ? C40C C39C H39H 107.8 . . ? H39G C39C H39H 107.1 . . ? C39C C40C H40J 109.5 . . ? C39C C40C H40K 109.5 . . ? H40J C40C H40K 109.5 . . ? C39C C40C H40L 109.5 . . ? H40J C40C H40L 109.5 . . ? H40K C40C H40L 109.5 . . ? O7A C41A C18A 120.2(3) . . ? O7A C41A C42A 121.4(3) . . ? C18A C41A C42A 118.4(3) . . ? C41A C42A C43A 114.0(3) . . ? C41A C42A H42C 108.8 . . ? C43A C42A H42C 108.8 . . ? C41A C42A H42D 108.8 . . ? C43A C42A H42D 108.8 . . ? H42C C42A H42D 107.7 . . ? C42A C43A C44A 112.2(3) . . ? C42A C43A H43C 109.2 . . ? C44A C43A H43C 109.2 . . ? C42A C43A H43D 109.2 . . ? C44A C43A H43D 109.2 . . ? H43C C43A H43D 107.9 . . ? C45A C44A C43A 112.4(3) . . ? C45A C44A H44C 109.1 . . ? C43A C44A H44C 109.1 . . ? C45A C44A H44D 109.1 . . ? C43A C44A H44D 109.1 . . ? H44C C44A H44D 107.9 . . ? C44A C45A C46A 113.3(3) . . ? C44A C45A H45C 108.9 . . ? C46A C45A H45C 108.9 . . ? C44A C45A H45D 108.9 . . ? C46A C45A H45D 108.9 . . ? H45C C45A H45D 107.7 . . ? C45A C46A H46D 109.5 . . ? C45A C46A H46E 109.5 . . ? H46D C46A H46E 109.5 . . ? C45A C46A H46F 109.5 . . ? H46D C46A H46F 109.5 . . ? H46E C46A H46F 109.5 . . ? O8A C47A C25A 121.0(3) . . ? O8A C47A C48A 121.3(3) . . ? C25A C47A C48A 117.7(3) . . ? C49A C48A C47A 114.1(4) . . ? C49A C48A H48C 108.7 . . ? C47A C48A H48C 108.7 . . ? C49A C48A H48D 108.7 . . ? C47A C48A H48D 108.7 . . ? H48C C48A H48D 107.6 . . ? C50A C49A C48A 116.5(4) . . ? C50A C49A H49C 108.2 . . ? C48A C49A H49C 108.2 . . ? C50A C49A H49D 108.2 . . ? C48A C49A H49D 108.2 . . ? H49C C49A H49D 107.3 . . ? C49A C50A C51A 114.2(4) . . ? C49A C50A H50C 108.7 . . ? C51A C50A H50C 108.7 . . ? C49A C50A H50D 108.7 . . ? C51A C50A H50D 108.7 . . ? H50C C50A H50D 107.6 . . ? C52A C51A C50A 114.9(5) . . ? C52A C51A H51C 108.5 . . ? C50A C51A H51C 108.5 . . ? C52A C51A H51D 108.5 . . ? C50A C51A H51D 108.5 . . ? H51C C51A H51D 107.5 . . ? C51A C52A H52D 109.5 . . ? C51A C52A H52E 109.5 . . ? H52D C52A H52E 109.5 . . ? C51A C52A H52F 109.5 . . ? H52D C52A H52F 109.5 . . ? H52E C52A H52F 109.5 . . ? O1G C1G C6G 121.1(4) . . ? O1G C1G C2G 122.5(4) . . ? C6G C1G C2G 116.4(3) . . ? C1G C2G C3G 111.2(3) . . ? C1G C2G C8G 112.7(3) . . ? C3G C2G C8G 114.3(3) . . ? C1G C2G H2G 106.0 . . ? C3G C2G H2G 106.0 . . ? C8G C2G H2G 106.0 . . ? C4G C3G C2G 113.0(3) . . ? C4G C3G H3G1 109.0 . . ? C2G C3G H3G1 109.0 . . ? C4G C3G H3G2 109.0 . . ? C2G C3G H3G2 109.0 . . ? H3G1 C3G H3G2 107.8 . . ? C3G C4G C5G 111.9(3) . . ? C3G C4G H4G1 109.2 . . ? C5G C4G H4G1 109.2 . . ? C3G C4G H4G2 109.2 . . ? C5G C4G H4G2 109.2 . . ? H4G1 C4G H4G2 107.9 . . ? C7G C5G C4G 112.7(3) . . ? C7G C5G C6G 111.9(3) . . ? C4G C5G C6G 108.4(3) . . ? C7G C5G H5G 107.9 . . ? C4G C5G H5G 107.9 . . ? C6G C5G H5G 107.9 . . ? C1G C6G C5G 112.7(3) . . ? C1G C6G H6G1 109.1 . . ? C5G C6G H6G1 109.1 . . ? C1G C6G H6G2 109.1 . . ? C5G C6G H6G2 109.1 . . ? H6G1 C6G H6G2 107.8 . . ? C5G C7G H7G1 109.5 . . ? C5G C7G H7G2 109.5 . . ? H7G1 C7G H7G2 109.5 . . ? C5G C7G H7G3 109.5 . . ? H7G1 C7G H7G3 109.5 . . ? H7G2 C7G H7G3 109.5 . . ? C9G C8G C10G 111.0(4) . . ? C9G C8G C2G 111.0(3) . . ? C10G C8G C2G 113.2(4) . . ? C9G C8G H8G 107.1 . . ? C10G C8G H8G 107.1 . . ? C2G C8G H8G 107.1 . . ? C8G C9G H9G1 109.5 . . ? C8G C9G H9G2 109.5 . . ? H9G1 C9G H9G2 109.5 . . ? C8G C9G H9G3 109.5 . . ? H9G1 C9G H9G3 109.5 . . ? H9G2 C9G H9G3 109.5 . . ? C8G C10G H10B 109.5 . . ? C8G C10G H10C 109.5 . . ? H10B C10G H10C 109.5 . . ? C8G C10G H10D 109.5 . . ? H10B C10G H10D 109.5 . . ? H10C C10G H10D 109.5 . . ? O1H C1H C6H 122.0(5) . . ? O1H C1H C2H 122.2(5) . . ? C6H C1H C2H 115.7(4) . . ? C1H C2H C3H 110.1(4) . . ? C1H C2H C8H 113.8(4) . . ? C3H C2H C8H 114.1(4) . . ? C1H C2H H2H 106.0 . . ? C3H C2H H2H 106.0 . . ? C8H C2H H2H 106.0 . . ? C4H C3H C2H 112.3(4) . . ? C4H C3H H3H1 109.1 . . ? C2H C3H H3H1 109.1 . . ? C4H C3H H3H2 109.1 . . ? C2H C3H H3H2 109.1 . . ? H3H1 C3H H3H2 107.9 . . ? C5H C4H C3H 111.0(4) . . ? C5H C4H H4H1 109.4 . . ? C3H C4H H4H1 109.4 . . ? C5H C4H H4H2 109.4 . . ? C3H C4H H4H2 109.4 . . ? H4H1 C4H H4H2 108.0 . . ? C6H C5H C4H 109.7(6) . . ? C6H C5H C7H 111.2(6) . . ? C4H C5H C7H 111.8(6) . . ? C6H C5H H5H 108.0 . . ? C4H C5H H5H 108.0 . . ? C7H C5H H5H 108.0 . . ? C5H C6H C1H 113.9(5) . . ? C5H C6H H6H1 108.8 . . ? C1H C6H H6H1 108.8 . . ? C5H C6H H6H2 108.8 . . ? C1H C6H H6H2 108.8 . . ? H6H1 C6H H6H2 107.7 . . ? C5H C7H H7H1 109.5 . . ? C5H C7H H7H2 109.5 . . ? H7H1 C7H H7H2 109.5 . . ? C5H C7H H7H3 109.5 . . ? H7H1 C7H H7H3 109.5 . . ? H7H2 C7H H7H3 109.5 . . ? C9H C8H C10H 108.8(5) . . ? C9H C8H C2H 114.7(4) . . ? C10H C8H C2H 113.0(4) . . ? C9H C8H H8H 106.6 . . ? C10H C8H H8H 106.6 . . ? C2H C8H H8H 106.6 . . ? C8H C9H H9H1 109.5 . . ? C8H C9H H9H2 109.5 . . ? H9H1 C9H H9H2 109.5 . . ? C8H C9H H9H3 109.5 . . ? H9H1 C9H H9H3 109.5 . . ? H9H2 C9H H9H3 109.5 . . ? C8H C10H H10E 109.5 . . ? C8H C10H H10F 109.5 . . ? H10E C10H H10F 109.5 . . ? C8H C10H H10G 109.5 . . ? H10E C10H H10G 109.5 . . ? H10F C10H H10G 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 178.1(3) . . . . ? C6 C1 C2 C3 -1.0(4) . . . . ? O1 C1 C2 C28 -5.0(4) . . . . ? C6 C1 C2 C28 175.9(3) . . . . ? C1 C2 C3 C4 0.3(4) . . . . ? C28 C2 C3 C4 -176.6(3) . . . . ? C2 C3 C4 C5 0.6(5) . . . . ? C2 C3 C4 C29 179.1(3) . . . . ? C3 C4 C5 C6 -0.8(4) . . . . ? C29 C4 C5 C6 -179.4(3) . . . . ? C4 C5 C6 C1 0.2(4) . . . . ? C4 C5 C6 C7 177.1(3) . . . . ? O1 C1 C6 C5 -178.4(2) . . . . ? C2 C1 C6 C5 0.7(4) . . . . ? O1 C1 C6 C7 4.7(4) . . . . ? C2 C1 C6 C7 -176.2(3) . . . . ? C5 C6 C7 C9 -88.6(3) . . . . ? C1 C6 C7 C9 88.2(3) . . . . ? O2 C8 C9 C10 -179.8(3) . . . . ? C13 C8 C9 C10 1.8(4) . . . . ? O2 C8 C9 C7 -0.8(4) . . . . ? C13 C8 C9 C7 -179.2(3) . . . . ? C6 C7 C9 C10 88.3(3) . . . . ? C6 C7 C9 C8 -90.7(4) . . . . ? C8 C9 C10 C11 -0.9(4) . . . . ? C7 C9 C10 C11 -179.9(3) . . . . ? C9 C10 C11 C12 -0.3(5) . . . . ? C9 C10 C11 C35 -179.1(3) . . . . ? C10 C11 C12 C13 0.7(4) . . . . ? C35 C11 C12 C13 179.5(3) . . . . ? C11 C12 C13 C8 0.2(4) . . . . ? C11 C12 C13 C14 176.8(3) . . . . ? O2 C8 C13 C12 -179.9(3) . . . . ? C9 C8 C13 C12 -1.5(4) . . . . ? O2 C8 C13 C14 3.5(4) . . . . ? C9 C8 C13 C14 -178.1(3) . . . . ? C12 C13 C14 C16 -87.9(3) . . . . ? C8 C13 C14 C16 88.6(3) . . . . ? O3 C15 C16 C17 -179.9(2) . . . . ? C20 C15 C16 C17 1.4(4) . . . . ? O3 C15 C16 C14 -3.3(4) . . . . ? C20 C15 C16 C14 178.0(3) . . . . ? C13 C14 C16 C17 86.1(3) . . . . ? C13 C14 C16 C15 -90.4(3) . . . . ? C15 C16 C17 C18 -1.4(4) . . . . ? C14 C16 C17 C18 -178.1(3) . . . . ? C16 C17 C18 C19 0.2(4) . . . . ? C16 C17 C18 C41 178.3(3) . . . . ? C17 C18 C19 C20 1.1(4) . . . . ? C41 C18 C19 C20 -177.0(3) . . . . ? C18 C19 C20 C15 -1.1(4) . . . . ? C18 C19 C20 C21 175.0(3) . . . . ? O3 C15 C20 C19 -178.9(2) . . . . ? C16 C15 C20 C19 -0.2(4) . . . . ? O3 C15 C20 C21 5.0(4) . . . . ? C16 C15 C20 C21 -176.2(3) . . . . ? C19 C20 C21 C23 -88.5(3) . . . . ? C15 C20 C21 C23 87.4(3) . . . . ? O4 C22 C23 C24 -178.3(3) . . . . ? C27 C22 C23 C24 1.7(4) . . . . ? O4 C22 C23 C21 -1.5(4) . . . . ? C27 C22 C23 C21 178.6(3) . . . . ? C20 C21 C23 C24 85.2(3) . . . . ? C20 C21 C23 C22 -91.6(3) . . . . ? C22 C23 C24 C25 -0.3(4) . . . . ? C21 C23 C24 C25 -177.2(3) . . . . ? C23 C24 C25 C26 -1.3(5) . . . . ? C23 C24 C25 C47 177.3(3) . . . . ? C24 C25 C26 C27 1.6(5) . . . . ? C47 C25 C26 C27 -177.1(3) . . . . ? C25 C26 C27 C22 -0.2(4) . . . . ? C25 C26 C27 C28 176.0(3) . . . . ? O4 C22 C27 C26 178.5(3) . . . . ? C23 C22 C27 C26 -1.5(4) . . . . ? O4 C22 C27 C28 2.4(4) . . . . ? C23 C22 C27 C28 -177.6(3) . . . . ? C26 C27 C28 C2 -85.7(3) . . . . ? C22 C27 C28 C2 90.4(3) . . . . ? C3 C2 C28 C27 88.9(3) . . . . ? C1 C2 C28 C27 -88.0(4) . . . . ? C5 C4 C29 O5 5.7(5) . . . . ? C3 C4 C29 O5 -172.8(3) . . . . ? C5 C4 C29 C30 -169.5(3) . . . . ? C3 C4 C29 C30 12.0(5) . . . . ? O5 C29 C30 C31 11.6(6) . . . . ? C4 C29 C30 C31 -173.2(4) . . . . ? C29 C30 C31 C32 80.2(5) . . . . ? C30 C31 C32 C33 80.4(6) . . . . ? C31 C32 C33 C34 -170.6(6) . . . . ? C10 C11 C35 O6 -177.3(3) . . . . ? C12 C11 C35 O6 3.9(5) . . . . ? C10 C11 C35 C36 3.3(5) . . . . ? C12 C11 C35 C36 -175.5(3) . . . . ? O6 C35 C36 C37 1.8(5) . . . . ? C11 C35 C36 C37 -178.8(3) . . . . ? C35 C36 C37 C38 178.7(4) . . . . ? C36 C37 C38 C39 -165.1(5) . . . . ? C37 C38 C39 C40 176.1(7) . . . . ? C19 C18 C41 O7 -7.2(5) . . . . ? C17 C18 C41 O7 174.7(3) . . . . ? C19 C18 C41 C42 170.4(3) . . . . ? C17 C18 C41 C42 -7.7(5) . . . . ? O7 C41 C42 C43 8.7(6) . . . . ? C18 C41 C42 C43 -168.9(4) . . . . ? C41 C42 C43 C44 175.4(5) . . . . ? C42 C43 C44 C45 169.8(8) . . . . ? C43 C44 C45 C46 -174.8(11) . . . . ? C24 C25 C47 O8 177.5(3) . . . . ? C26 C25 C47 O8 -3.8(5) . . . . ? C24 C25 C47 C48 -5.1(5) . . . . ? C26 C25 C47 C48 173.6(3) . . . . ? O8 C47 C48 C49 102.3(4) . . . . ? C25 C47 C48 C49 -75.1(4) . . . . ? C47 C48 C49 C50 -165.2(3) . . . . ? C48 C49 C50 C51 -176.1(3) . . . . ? C49 C50 C51 C52 -172.4(4) . . . . ? O1A C1A C2A C3A -178.8(2) . . . . ? C6A C1A C2A C3A 0.2(4) . . . . ? O1A C1A C2A C28A 4.3(4) . . . . ? C6A C1A C2A C28A -176.7(3) . . . . ? C1A C2A C3A C4A -0.7(4) . . . . ? C28A C2A C3A C4A 176.3(3) . . . . ? C2A C3A C4A C5A 0.5(4) . . . . ? C2A C3A C4A C29A 179.9(3) . . . . ? C3A C4A C5A C6A 0.3(4) . . . . ? C29A C4A C5A C6A -179.1(3) . . . . ? C4A C5A C6A C1A -0.8(4) . . . . ? C4A C5A C6A C7A -177.8(3) . . . . ? O1A C1A C6A C5A 179.6(2) . . . . ? C2A C1A C6A C5A 0.6(4) . . . . ? O1A C1A C6A C7A -3.5(4) . . . . ? C2A C1A C6A C7A 177.5(3) . . . . ? C5A C6A C7A C9A 87.1(3) . . . . ? C1A C6A C7A C9A -89.8(3) . . . . ? O2A C8A C9A C10A -179.5(2) . . . . ? C13A C8A C9A C10A -0.3(4) . . . . ? O2A C8A C9A C7A 3.2(4) . . . . ? C13A C8A C9A C7A -177.5(3) . . . . ? C6A C7A C9A C8A 90.0(3) . . . . ? C6A C7A C9A C10A -87.2(3) . . . . ? C8A C9A C10A C11A 0.8(4) . . . . ? C7A C9A C10A C11A 178.2(3) . . . . ? C9A C10A C11A C12A -0.6(4) . . . . ? C9A C10A C11A C35A -179.9(3) . . . . ? C10A C11A C12A C13A -0.2(4) . . . . ? C35A C11A C12A C13A 179.2(3) . . . . ? C11A C12A C13A C8A 0.7(4) . . . . ? C11A C12A C13A C14A -176.9(3) . . . . ? O2A C8A C13A C12A 178.8(2) . . . . ? C9A C8A C13A C12A -0.5(4) . . . . ? O2A C8A C13A C14A -3.6(4) . . . . ? C9A C8A C13A C14A 177.1(3) . . . . ? C12A C13A C14A C16A 88.2(3) . . . . ? C8A C13A C14A C16A -89.3(3) . . . . ? O3A C15A C16A C17A -178.6(2) . . . . ? C20A C15A C16A C17A -0.5(4) . . . . ? O3A C15A C16A C14A 2.7(4) . . . . ? C20A C15A C16A C14A -179.2(3) . . . . ? C13A C14A C16A C17A -89.1(3) . . . . ? C13A C14A C16A C15A 89.6(3) . . . . ? C15A C16A C17A C18A 1.1(4) . . . . ? C14A C16A C17A C18A 179.8(3) . . . . ? C16A C17A C18A C19A -0.8(4) . . . . ? C16A C17A C18A C41A 177.8(3) . . . . ? C17A C18A C19A C20A 0.1(4) . . . . ? C41A C18A C19A C20A -178.7(2) . . . . ? C18A C19A C20A C15A 0.5(4) . . . . ? C18A C19A C20A C21A -176.2(3) . . . . ? O3A C15A C20A C19A 178.0(2) . . . . ? C16A C15A C20A C19A -0.2(4) . . . . ? O3A C15A C20A C21A -5.4(4) . . . . ? C16A C15A C20A C21A 176.4(3) . . . . ? C19A C20A C21A C23A 90.8(3) . . . . ? C15A C20A C21A C23A -85.8(3) . . . . ? O4A C22A C23A C24A 177.3(3) . . . . ? C27A C22A C23A C24A -2.6(4) . . . . ? O4A C22A C23A C21A 1.1(4) . . . . ? C27A C22A C23A C21A -178.8(3) . . . . ? C20A C21A C23A C24A -84.2(3) . . . . ? C20A C21A C23A C22A 91.9(3) . . . . ? C22A C23A C24A C25A 2.1(4) . . . . ? C21A C23A C24A C25A 178.4(3) . . . . ? C23A C24A C25A C26A 0.5(5) . . . . ? C23A C24A C25A C47A -178.0(3) . . . . ? C24A C25A C26A C27A -2.8(5) . . . . ? C47A C25A C26A C27A 175.8(3) . . . . ? C25A C26A C27A C22A 2.3(4) . . . . ? C25A C26A C27A C28A -173.5(3) . . . . ? O4A C22A C27A C26A -179.4(2) . . . . ? C23A C22A C27A C26A 0.5(4) . . . . ? O4A C22A C27A C28A -3.7(4) . . . . ? C23A C22A C27A C28A 176.2(3) . . . . ? C26A C27A C28A C2A 85.7(3) . . . . ? C22A C27A C28A C2A -90.0(3) . . . . ? C3A C2A C28A C27A -87.3(3) . . . . ? C1A C2A C28A C27A 89.6(3) . . . . ? C3A C4A C29A O5A -177.5(3) . . . . ? C5A C4A C29A O5A 1.9(5) . . . . ? C3A C4A C29A C30A 2.5(5) . . . . ? C5A C4A C29A C30A -178.1(3) . . . . ? O5A C29A C30A C31A -105.7(4) . . . . ? C4A C29A C30A C31A 74.2(4) . . . . ? C29A C30A C31A C32A 63.0(4) . . . . ? C30A C31A C32A C33A -176.8(3) . . . . ? C31A C32A C33A C34A -177.9(4) . . . . ? C10A C11A C35A O6A -174.8(3) . . . . ? C12A C11A C35A O6A 5.8(4) . . . . ? C10A C11A C35A C36A 4.3(4) . . . . ? C12A C11A C35A C36A -175.1(3) . . . . ? O6A C35A C36A C37A -1.6(5) . . . . ? C11A C35A C36A C37A 179.3(3) . . . . ? C35A C36A C37A C38A -178.3(4) . . . . ? C35A C36A C37A C38C -164.3(9) . . . . ? C36A C37A C38A C39A 79.5(8) . . . . ? C38C C37A C38A C39A 33(3) . . . . ? C37A C38A C39A C40A 168.0(7) . . . . ? C38A C37A C38C C39C -57(2) . . . . ? C36A C37A C38C C39C 165.2(14) . . . . ? C37A C38C C39C C40C 171.8(17) . . . . ? C17A C18A C41A O7A -179.5(3) . . . . ? C19A C18A C41A O7A -0.8(4) . . . . ? C17A C18A C41A C42A -1.4(4) . . . . ? C19A C18A C41A C42A 177.3(3) . . . . ? O7A C41A C42A C43A -1.2(4) . . . . ? C18A C41A C42A C43A -179.2(3) . . . . ? C41A C42A C43A C44A -176.9(3) . . . . ? C42A C43A C44A C45A -174.2(3) . . . . ? C43A C44A C45A C46A 179.2(4) . . . . ? C26A C25A C47A O8A 10.2(5) . . . . ? C24A C25A C47A O8A -171.2(3) . . . . ? C26A C25A C47A C48A -168.3(4) . . . . ? C24A C25A C47A C48A 10.3(5) . . . . ? O8A C47A C48A C49A 0.1(7) . . . . ? C25A C47A C48A C49A 178.5(4) . . . . ? C47A C48A C49A C50A -74.9(6) . . . . ? C48A C49A C50A C51A 176.8(4) . . . . ? C49A C50A C51A C52A -176.7(5) . . . . ? O1G C1G C2G C3G 136.5(4) . . . . ? C6G C1G C2G C3G -44.3(4) . . . . ? O1G C1G C2G C8G 6.7(5) . . . . ? C6G C1G C2G C8G -174.1(3) . . . . ? C1G C2G C3G C4G 47.3(4) . . . . ? C8G C2G C3G C4G 176.3(3) . . . . ? C2G C3G C4G C5G -57.0(4) . . . . ? C3G C4G C5G C7G -176.6(4) . . . . ? C3G C4G C5G C6G 59.0(4) . . . . ? O1G C1G C6G C5G -131.4(4) . . . . ? C2G C1G C6G C5G 49.4(4) . . . . ? C7G C5G C6G C1G -179.5(4) . . . . ? C4G C5G C6G C1G -54.6(4) . . . . ? C1G C2G C8G C9G -161.5(4) . . . . ? C3G C2G C8G C9G 70.3(5) . . . . ? C1G C2G C8G C10G 73.0(5) . . . . ? C3G C2G C8G C10G -55.2(5) . . . . ? O1H C1H C2H C3H 138.9(5) . . . . ? C6H C1H C2H C3H -45.5(6) . . . . ? O1H C1H C2H C8H 9.4(7) . . . . ? C6H C1H C2H C8H -175.0(5) . . . . ? C1H C2H C3H C4H 51.2(5) . . . . ? C8H C2H C3H C4H -179.4(4) . . . . ? C2H C3H C4H C5H -59.4(6) . . . . ? C3H C4H C5H C6H 58.4(7) . . . . ? C3H C4H C5H C7H -177.8(6) . . . . ? C4H C5H C6H C1H -52.4(7) . . . . ? C7H C5H C6H C1H -176.7(6) . . . . ? O1H C1H C6H C5H -136.8(6) . . . . ? C2H C1H C6H C5H 47.7(7) . . . . ? C1H C2H C8H C9H -168.1(5) . . . . ? C3H C2H C8H C9H 64.5(6) . . . . ? C1H C2H C8H C10H 66.4(6) . . . . ? C3H C2H C8H C10H -61.0(5) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.40 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.537 _refine_diff_density_min -0.333 _refine_diff_density_rms 0.082 # Attachment '- 1b.cif' data_togr59fin _database_code_depnum_ccdc_archive 'CCDC 780764' #TrackingRef '- 1b.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C52 H64 O8, C10 H20 O' _chemical_formula_sum 'C62 H84 O9' _chemical_formula_weight 973.29 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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 15.6344(6) _cell_length_b 22.1572(7) _cell_length_c 15.8763(5) _cell_angle_alpha 90.00 _cell_angle_beta 91.049(2) _cell_angle_gamma 90.00 _cell_volume 5498.9(3) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 8402 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 28.86 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.176 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2112 _exptl_absorpt_coefficient_mu 0.077 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.9391 _exptl_absorpt_correction_T_max 0.9848 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1% _diffrn_reflns_number 109553 _diffrn_reflns_av_R_equivalents 0.0494 _diffrn_reflns_av_sigmaI/netI 0.0355 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 26.40 _reflns_number_total 11557 _reflns_number_gt 7972 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kappa APEX 2 (Bruker-AXS)' _computing_cell_refinement 'SAINT-NT (Sheldrick, 2006)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia)' _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Distances were restrained to a target value of 1.54 (0.01) for C-C bonds, regarding the bonds between C32A-C33A, C33A-C34A, C49A-C50A, C50A-C51A, C37A-C38A, C38A-C39A, C39A-C40A, C37A-C38C, C38C-C39C and C39C-C40C of three disordered para-hexanoyl residues. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1153P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_number_reflns 11557 _refine_ls_number_parameters 1329 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.0861 _refine_ls_R_factor_gt 0.0524 _refine_ls_wR_factor_ref 0.1668 _refine_ls_wR_factor_gt 0.1500 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.016 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.001 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.15015(16) 0.51793(11) 0.14094(15) 0.0299(6) Uani 1 1 d . . . H1 H 0.1994 0.5162 0.1629 0.045 Uiso 1 1 calc R . . O2 O 0.06832(16) 0.52375(12) 0.28966(15) 0.0301(6) Uani 1 1 d . . . H2 H 0.0722 0.5140 0.2388 0.045 Uiso 1 1 calc R . . O3 O 0.21863(16) 0.52524(11) 0.37302(15) 0.0291(6) Uani 1 1 d . . . H3 H 0.1685 0.5224 0.3533 0.044 Uiso 1 1 calc R . . O4 O 0.30225(16) 0.51944(12) 0.22723(15) 0.0294(6) Uani 1 1 d . . . H4 H 0.2763 0.5222 0.2737 0.044 Uiso 1 1 calc R . . O5 O 0.0467(2) 0.76387(16) -0.0330(2) 0.0586(9) Uani 1 1 d . . . O6 O -0.11642(18) 0.76554(14) 0.39456(16) 0.0395(7) Uani 1 1 d . . . O7 O 0.33262(19) 0.77206(14) 0.54438(17) 0.0424(7) Uani 1 1 d . . . O8 O 0.4869(2) 0.75436(15) 0.09636(17) 0.0460(8) Uani 1 1 d . . . C1 C 0.1427(2) 0.56969(16) 0.0933(2) 0.0245(8) Uani 1 1 d . . . C2 C 0.2125(2) 0.59301(17) 0.0522(2) 0.0247(8) Uani 1 1 d . . . C3 C 0.2014(2) 0.64564(18) 0.0053(2) 0.0300(9) Uani 1 1 d . . . H3B H 0.2483 0.6615 -0.0247 0.036 Uiso 1 1 calc R . . C4 C 0.1231(2) 0.67548(19) 0.0014(2) 0.0313(9) Uani 1 1 d . . . C5 C 0.0534(2) 0.64984(18) 0.0430(2) 0.0283(9) Uani 1 1 d . . . H5 H -0.0009 0.6689 0.0386 0.034 Uiso 1 1 calc R . . C6 C 0.0616(2) 0.59789(17) 0.0900(2) 0.0256(8) Uani 1 1 d . . . C7 C -0.0136(2) 0.57264(17) 0.1377(2) 0.0248(8) Uani 1 1 d . . . H7A H -0.0069 0.5284 0.1438 0.030 Uiso 1 1 calc R . . H7B H -0.0671 0.5804 0.1052 0.030 Uiso 1 1 calc R . . C8 C 0.0219(2) 0.57685(17) 0.2958(2) 0.0242(8) Uani 1 1 d . . . C9 C -0.0196(2) 0.60134(18) 0.2244(2) 0.0261(8) Uani 1 1 d . . . C10 C -0.0641(2) 0.65458(18) 0.2350(2) 0.0264(8) Uani 1 1 d . . . H10 H -0.0919 0.6724 0.1875 0.032 Uiso 1 1 calc R . . C11 C -0.0696(2) 0.68325(18) 0.3134(2) 0.0284(8) Uani 1 1 d . . . C12 C -0.0280(2) 0.65628(17) 0.3827(2) 0.0254(8) Uani 1 1 d . . . H12 H -0.0314 0.6749 0.4364 0.030 Uiso 1 1 calc R . . C13 C 0.0180(2) 0.60331(17) 0.3748(2) 0.0258(8) Uani 1 1 d . . . C14 C 0.0683(2) 0.57889(17) 0.4499(2) 0.0257(8) Uani 1 1 d . . . H14A H 0.0723 0.5344 0.4455 0.031 Uiso 1 1 calc R . . H14B H 0.0379 0.5887 0.5023 0.031 Uiso 1 1 calc R . . C15 C 0.2277(2) 0.57926(15) 0.41550(19) 0.0220(8) Uani 1 1 d . . . C16 C 0.1580(2) 0.60565(17) 0.4543(2) 0.0249(8) Uani 1 1 d . . . C17 C 0.1697(2) 0.66051(17) 0.4955(2) 0.0263(8) Uani 1 1 d . . . H17 H 0.1225 0.6795 0.5215 0.032 Uiso 1 1 calc R . . C18 C 0.2496(2) 0.68795(17) 0.4991(2) 0.0269(8) Uani 1 1 d . . . C19 C 0.3192(2) 0.66036(18) 0.4606(2) 0.0268(8) Uani 1 1 d . . . H19 H 0.3738 0.6791 0.4634 0.032 Uiso 1 1 calc R . . C20 C 0.3095(2) 0.60588(17) 0.4184(2) 0.0249(8) Uani 1 1 d . . . C21 C 0.3842(2) 0.57715(17) 0.3732(2) 0.0241(8) Uani 1 1 d . . . H21A H 0.3771 0.5328 0.3730 0.029 Uiso 1 1 calc R . . H21B H 0.4381 0.5867 0.4041 0.029 Uiso 1 1 calc R . . C22 C 0.3494(2) 0.57161(17) 0.2142(2) 0.0254(8) Uani 1 1 d . . . C23 C 0.3901(2) 0.59979(17) 0.2822(2) 0.0257(8) Uani 1 1 d . . . C24 C 0.4347(2) 0.65282(18) 0.2664(2) 0.0272(8) Uani 1 1 d . . . H24 H 0.4627 0.6730 0.3119 0.033 Uiso 1 1 calc R . . C25 C 0.4393(2) 0.67727(18) 0.1848(2) 0.0270(8) Uani 1 1 d . . . C26 C 0.3985(2) 0.64645(18) 0.1190(2) 0.0274(8) Uani 1 1 d . . . H26 H 0.4024 0.6620 0.0635 0.033 Uiso 1 1 calc R . . C27 C 0.3525(2) 0.59389(17) 0.1319(2) 0.0242(8) Uani 1 1 d . . . C28 C 0.3015(2) 0.56539(18) 0.0599(2) 0.0276(8) Uani 1 1 d . . . H28A H 0.2964 0.5214 0.0698 0.033 Uiso 1 1 calc R . . H28B H 0.3321 0.5714 0.0065 0.033 Uiso 1 1 calc R . . C29 C 0.1113(3) 0.7343(2) -0.0421(3) 0.0410(11) Uani 1 1 d . . . C30 C 0.1824(4) 0.7581(3) -0.0964(3) 0.0637(15) Uani 1 1 d . . . H30A H 0.1872 0.7317 -0.1464 0.076 Uiso 1 1 calc R . . H30B H 0.2370 0.7553 -0.0640 0.076 Uiso 1 1 calc R . . C31 C 0.1700(4) 0.8244(3) -0.1267(4) 0.0783(18) Uani 1 1 d . . . H31A H 0.2109 0.8327 -0.1721 0.094 Uiso 1 1 calc R . . H31B H 0.1115 0.8289 -0.1508 0.094 Uiso 1 1 calc R . . C32 C 0.1831(5) 0.8710(3) -0.0568(5) 0.104(2) Uani 1 1 d . . . H32A H 0.1501 0.8576 -0.0075 0.125 Uiso 1 1 calc R . . H32B H 0.1578 0.9096 -0.0764 0.125 Uiso 1 1 calc R . . C33 C 0.2767(6) 0.8838(4) -0.0262(6) 0.118(3) Uani 1 1 d . . . H33A H 0.2747 0.9073 0.0268 0.141 Uiso 1 1 calc R . . H33B H 0.3047 0.8448 -0.0129 0.141 Uiso 1 1 calc R . . C34 C 0.3303(6) 0.9167(4) -0.0861(5) 0.115(3) Uani 1 1 d . . . H34A H 0.3329 0.8939 -0.1389 0.173 Uiso 1 1 calc R . . H34B H 0.3881 0.9214 -0.0621 0.173 Uiso 1 1 calc R . . H34C H 0.3054 0.9565 -0.0971 0.173 Uiso 1 1 calc R . . C35 C -0.1181(3) 0.74088(19) 0.3256(2) 0.0308(9) Uani 1 1 d . . . C36 C -0.1679(3) 0.7675(2) 0.2521(2) 0.0364(10) Uani 1 1 d . B . H36A H -0.2054 0.7358 0.2275 0.044 Uiso 1 1 calc R . . H36B H -0.1272 0.7799 0.2083 0.044 Uiso 1 1 calc R . . C37 C -0.2227(3) 0.8218(2) 0.2755(3) 0.0445(11) Uani 1 1 d . . . H37A H -0.2677 0.8074 0.3137 0.053 Uiso 1 1 calc R A 1 H37B H -0.1860 0.8501 0.3082 0.053 Uiso 1 1 calc R A 1 C38 C -0.2658(7) 0.8570(5) 0.2056(6) 0.036(2) Uani 0.625(7) 1 d P B 1 H38A H -0.3117 0.8822 0.2295 0.043 Uiso 0.625(7) 1 calc PR B 1 H38B H -0.2927 0.8285 0.1650 0.043 Uiso 0.625(7) 1 calc PR B 1 C39 C -0.2037(5) 0.8977(3) 0.1590(5) 0.0481(16) Uani 0.625(7) 1 d P B 1 H39A H -0.1667 0.8732 0.1224 0.058 Uiso 0.625(7) 1 calc PR B 1 H39B H -0.1668 0.9199 0.1997 0.058 Uiso 0.625(7) 1 calc PR B 1 C40 C -0.2601(5) 0.9447(3) 0.1025(3) 0.092(2) Uani 0.625(7) 1 d P B 1 H40A H -0.3046 0.9226 0.0711 0.138 Uiso 0.625(7) 1 calc PR B 1 H40B H -0.2228 0.9655 0.0629 0.138 Uiso 0.625(7) 1 calc PR B 1 H40C H -0.2868 0.9744 0.1395 0.138 Uiso 0.625(7) 1 calc PR B 1 C38B C -0.2400(13) 0.8521(10) 0.1814(11) 0.036(2) Uani 0.375(7) 1 d P B 2 H38C H -0.1866 0.8520 0.1489 0.043 Uiso 0.375(7) 1 calc PR B 2 H38D H -0.2838 0.8286 0.1498 0.043 Uiso 0.375(7) 1 calc PR B 2 C39B C -0.2713(8) 0.9176(5) 0.1945(7) 0.0481(16) Uani 0.375(7) 1 d P B 2 H39C H -0.2353 0.9392 0.2367 0.058 Uiso 0.375(7) 1 calc PR B 2 H39D H -0.3317 0.9187 0.2119 0.058 Uiso 0.375(7) 1 calc PR B 2 C40B C -0.2601(5) 0.9447(3) 0.1025(3) 0.092(2) Uani 0.375(7) 1 d P B 2 H40D H -0.2024 0.9616 0.0977 0.138 Uiso 0.375(7) 1 calc PR B 2 H40E H -0.3025 0.9766 0.0927 0.138 Uiso 0.375(7) 1 calc PR B 2 H40F H -0.2683 0.9127 0.0606 0.138 Uiso 0.375(7) 1 calc PR B 2 C41 C 0.2623(3) 0.74839(18) 0.5406(2) 0.0311(9) Uani 1 1 d . . . C42 C 0.1852(3) 0.7775(2) 0.5795(3) 0.0432(11) Uani 1 1 d . . . H42A H 0.1654 0.7514 0.6258 0.052 Uiso 1 1 calc R . . H42B H 0.1387 0.7794 0.5365 0.052 Uiso 1 1 calc R . . C43 C 0.2002(3) 0.8411(2) 0.6144(3) 0.0496(11) Uani 1 1 d . . . H43A H 0.2218 0.8674 0.5691 0.060 Uiso 1 1 calc R . . H43B H 0.2443 0.8395 0.6599 0.060 Uiso 1 1 calc R . . C44 C 0.1175(4) 0.8680(2) 0.6490(3) 0.0614(13) Uani 1 1 d . . . H44A H 0.0738 0.8688 0.6030 0.074 Uiso 1 1 calc R . . H44B H 0.0961 0.8409 0.6935 0.074 Uiso 1 1 calc R . . C45 C 0.1261(4) 0.9317(2) 0.6856(4) 0.0699(15) Uani 1 1 d . . . H45A H 0.0735 0.9419 0.7163 0.084 Uiso 1 1 calc R . . H45B H 0.1748 0.9327 0.7263 0.084 Uiso 1 1 calc R . . C46 C 0.1400(4) 0.9774(3) 0.6190(4) 0.0789(17) Uani 1 1 d . . . H46A H 0.1949 0.9698 0.5922 0.118 Uiso 1 1 calc R . . H46B H 0.1404 1.0178 0.6441 0.118 Uiso 1 1 calc R . . H46C H 0.0938 0.9747 0.5766 0.118 Uiso 1 1 calc R . . C47 C 0.4841(2) 0.73446(19) 0.1679(2) 0.0335(9) Uani 1 1 d . . . C48 C 0.5266(3) 0.7696(2) 0.2384(2) 0.0387(9) Uani 1 1 d . . . H48A H 0.5703 0.7968 0.2146 0.046 Uiso 1 1 calc R . . H48B H 0.5563 0.7412 0.2772 0.046 Uiso 1 1 calc R . . C49 C 0.4618(3) 0.8078(2) 0.2889(3) 0.0441(10) Uani 1 1 d . . . H49A H 0.4210 0.8271 0.2489 0.053 Uiso 1 1 calc R . . H49B H 0.4288 0.7805 0.3256 0.053 Uiso 1 1 calc R . . C50 C 0.5031(3) 0.85557(19) 0.3424(2) 0.0454(11) Uani 1 1 d . . . H50A H 0.5339 0.8840 0.3056 0.054 Uiso 1 1 calc R . . H50B H 0.5458 0.8365 0.3808 0.054 Uiso 1 1 calc R . . C51 C 0.4397(4) 0.8901(2) 0.3936(3) 0.0695(16) Uani 1 1 d . . . H51A H 0.4148 0.8626 0.4357 0.083 Uiso 1 1 calc R . . H51B H 0.3927 0.9041 0.3559 0.083 Uiso 1 1 calc R . . C52 C 0.4780(5) 0.9443(3) 0.4392(3) 0.0817(19) Uani 1 1 d . . . H52A H 0.5266 0.9312 0.4745 0.123 Uiso 1 1 calc R . . H52B H 0.4346 0.9629 0.4746 0.123 Uiso 1 1 calc R . . H52C H 0.4976 0.9738 0.3978 0.123 Uiso 1 1 calc R . . O1A O 0.34506(16) 0.41221(11) 0.36031(16) 0.0302(6) Uani 1 1 d . . . H1A H 0.2933 0.4213 0.3533 0.045 Uiso 1 1 calc R . . O2A O 0.42837(17) 0.40686(11) 0.21368(15) 0.0283(6) Uani 1 1 d . . . H2A H 0.4088 0.4098 0.2624 0.042 Uiso 1 1 calc R . . O3A O 0.27912(16) 0.40614(11) 0.12840(15) 0.0288(6) Uani 1 1 d . . . H3A H 0.3198 0.4034 0.1635 0.043 Uiso 1 1 calc R . . O4A O 0.19236(16) 0.41115(11) 0.27228(15) 0.0274(6) Uani 1 1 d . . . H4A H 0.2149 0.4111 0.2246 0.041 Uiso 1 1 calc R . . O5A O 0.45371(19) 0.17440(14) 0.55497(19) 0.0476(8) Uani 1 1 d . . . O6A O 0.62723(18) 0.17117(13) 0.10919(16) 0.0388(7) Uani 1 1 d . . . O7A O 0.17206(18) 0.15860(14) -0.04046(18) 0.0409(7) Uani 1 1 d . . . O8A O 0.0085(2) 0.17238(15) 0.3931(2) 0.0550(9) Uani 1 1 d . . . C1A C 0.3514(2) 0.35984(16) 0.4069(2) 0.0237(8) Uani 1 1 d . . . C2A C 0.2805(2) 0.33605(16) 0.4475(2) 0.0246(8) Uani 1 1 d . . . C3A C 0.2914(2) 0.28351(17) 0.4936(2) 0.0259(8) Uani 1 1 d . . . H3C H 0.2439 0.2668 0.5219 0.031 Uiso 1 1 calc R . . C4A C 0.3708(2) 0.25446(17) 0.4995(2) 0.0274(8) Uani 1 1 d . . . C5A C 0.4406(2) 0.27951(17) 0.4585(2) 0.0259(8) Uani 1 1 d . . . H5A H 0.4946 0.2599 0.4619 0.031 Uiso 1 1 calc R . . C6A C 0.4323(2) 0.33277(16) 0.4127(2) 0.0239(8) Uani 1 1 d . . . C7A C 0.5084(2) 0.35788(18) 0.3665(2) 0.0274(8) Uani 1 1 d . . . H7C H 0.5612 0.3496 0.3999 0.033 Uiso 1 1 calc R . . H7D H 0.5023 0.4022 0.3614 0.033 Uiso 1 1 calc R . . C8A C 0.4758(2) 0.35512(17) 0.2079(2) 0.0242(8) Uani 1 1 d . . . C9A C 0.5172(2) 0.33072(17) 0.2788(2) 0.0244(8) Uani 1 1 d . . . C10A C 0.5648(2) 0.27781(18) 0.2684(2) 0.0273(8) Uani 1 1 d . . . H10A H 0.5931 0.2603 0.3158 0.033 Uiso 1 1 calc R . . C11A C 0.5714(2) 0.25037(17) 0.1899(2) 0.0243(8) Uani 1 1 d . . . C12A C 0.5295(2) 0.27610(17) 0.1206(2) 0.0243(8) Uani 1 1 d . . . H12A H 0.5342 0.2576 0.0669 0.029 Uiso 1 1 calc R . . C13A C 0.4812(2) 0.32796(17) 0.1281(2) 0.0237(8) Uani 1 1 d . . . C14A C 0.4313(2) 0.35370(17) 0.0531(2) 0.0250(8) Uani 1 1 d . . . H14C H 0.4269 0.3980 0.0592 0.030 Uiso 1 1 calc R . . H14D H 0.4626 0.3451 0.0008 0.030 Uiso 1 1 calc R . . C15A C 0.2710(2) 0.35256(17) 0.0845(2) 0.0244(8) Uani 1 1 d . . . C16A C 0.3423(2) 0.32676(16) 0.04638(19) 0.0228(8) Uani 1 1 d . . . C17A C 0.3307(2) 0.27299(17) 0.0024(2) 0.0259(8) Uani 1 1 d . . . H17A H 0.3780 0.2546 -0.0241 0.031 Uiso 1 1 calc R . . C18A C 0.2499(2) 0.24551(18) -0.0033(2) 0.0267(8) Uani 1 1 d . . . C19A C 0.1808(2) 0.27302(17) 0.0343(2) 0.0267(8) Uani 1 1 d . . . H19A H 0.1260 0.2546 0.0297 0.032 Uiso 1 1 calc R . . C20A C 0.1897(2) 0.32680(16) 0.0785(2) 0.0244(8) Uani 1 1 d . . . C21A C 0.1141(2) 0.35381(18) 0.1233(2) 0.0299(9) Uani 1 1 d . . . H21C H 0.0609 0.3441 0.0914 0.036 Uiso 1 1 calc R . . H21D H 0.1202 0.3983 0.1248 0.036 Uiso 1 1 calc R . . C22A C 0.1466(2) 0.35833(16) 0.2827(2) 0.0248(8) Uani 1 1 d . . . C23A C 0.1071(2) 0.32996(17) 0.2135(2) 0.0262(8) Uani 1 1 d . . . C24A C 0.0644(2) 0.27572(18) 0.2267(2) 0.0291(8) Uani 1 1 d . . . H24A H 0.0382 0.2554 0.1803 0.035 Uiso 1 1 calc R . . C25A C 0.0597(2) 0.25099(18) 0.3065(2) 0.0318(9) Uani 1 1 d . . . C26A C 0.0978(2) 0.28107(18) 0.3750(2) 0.0294(9) Uani 1 1 d . . . H26A H 0.0931 0.2646 0.4299 0.035 Uiso 1 1 calc R . . C27A C 0.1422(2) 0.33443(17) 0.3639(2) 0.0268(8) Uani 1 1 d . . . C28A C 0.1909(2) 0.36301(17) 0.4382(2) 0.0257(8) Uani 1 1 d . . . H28C H 0.1953 0.4071 0.4293 0.031 Uiso 1 1 calc R . . H28D H 0.1590 0.3561 0.4907 0.031 Uiso 1 1 calc R . . C29A C 0.3831(3) 0.19731(18) 0.5484(2) 0.0320(9) Uani 1 1 d . . . C30A C 0.3079(3) 0.1690(2) 0.5896(3) 0.0443(11) Uani 1 1 d . . . H30C H 0.2769 0.2005 0.6211 0.053 Uiso 1 1 calc R . . H30D H 0.3288 0.1387 0.6309 0.053 Uiso 1 1 calc R . . C31A C 0.2455(3) 0.1385(2) 0.5281(3) 0.0542(12) Uani 1 1 d . . . H31C H 0.1944 0.1254 0.5592 0.065 Uiso 1 1 calc R . . H31D H 0.2265 0.1684 0.4853 0.065 Uiso 1 1 calc R . . C32A C 0.2827(3) 0.0850(2) 0.4840(3) 0.0541(12) Uani 1 1 d D . . H32C H 0.2978 0.0538 0.5264 0.065 Uiso 1 1 calc R . . H32D H 0.3361 0.0974 0.4562 0.065 Uiso 1 1 calc R . . C33A C 0.2225(4) 0.0575(3) 0.4185(4) 0.0768(16) Uani 1 1 d D . . H33C H 0.2095 0.0881 0.3746 0.092 Uiso 1 1 calc R . . H33D H 0.1681 0.0468 0.4457 0.092 Uiso 1 1 calc R . . C34A C 0.2589(5) 0.0017(3) 0.3771(5) 0.098(2) Uani 1 1 d D . . H34D H 0.3189 0.0089 0.3631 0.148 Uiso 1 1 calc R . . H34E H 0.2260 -0.0073 0.3255 0.148 Uiso 1 1 calc R . . H34F H 0.2555 -0.0326 0.4159 0.148 Uiso 1 1 calc R . . C35A C 0.6194(2) 0.19362(18) 0.1783(2) 0.0285(9) Uani 1 1 d . D . C36A C 0.6583(3) 0.1615(2) 0.2552(2) 0.0397(10) Uani 1 1 d . . . H36C H 0.7011 0.1886 0.2821 0.048 Uiso 1 1 calc R C 1 H36D H 0.6125 0.1545 0.2963 0.048 Uiso 1 1 calc R C 1 C37A C 0.7007(4) 0.1021(2) 0.2367(3) 0.0658(15) Uani 0.414(7) 1 d PD D 1 H37C H 0.7581 0.1081 0.2129 0.079 Uiso 0.414(7) 1 calc PR D 1 H37D H 0.6655 0.0775 0.1973 0.079 Uiso 0.414(7) 1 calc PR D 1 C38A C 0.7068(9) 0.0719(5) 0.3269(7) 0.049(4) Uani 0.414(7) 1 d PD D 1 H38E H 0.7510 0.0932 0.3610 0.059 Uiso 0.414(7) 1 calc PR D 1 H38F H 0.6514 0.0771 0.3552 0.059 Uiso 0.414(7) 1 calc PR D 1 C39A C 0.7290(9) 0.0040(5) 0.3249(7) 0.0564(19) Uani 0.414(7) 1 d PD D 1 H39E H 0.6835 -0.0169 0.2921 0.068 Uiso 0.414(7) 1 calc PR D 1 H39F H 0.7828 -0.0008 0.2938 0.068 Uiso 0.414(7) 1 calc PR D 1 C40A C 0.740(3) -0.0285(13) 0.4101(12) 0.082(5) Uani 0.414(7) 1 d PD D 1 H40G H 0.7826 -0.0074 0.4449 0.124 Uiso 0.414(7) 1 calc PR D 1 H40H H 0.7585 -0.0701 0.4005 0.124 Uiso 0.414(7) 1 calc PR D 1 H40I H 0.6849 -0.0288 0.4391 0.124 Uiso 0.414(7) 1 calc PR D 1 C37C C 0.7007(4) 0.1021(2) 0.2367(3) 0.0658(15) Uani 0.586(7) 1 d P D 2 H37E H 0.7435 0.1100 0.1929 0.079 Uiso 0.586(7) 1 calc PR D 2 H37F H 0.6564 0.0758 0.2107 0.079 Uiso 0.586(7) 1 calc PR D 2 C38C C 0.7453(6) 0.0652(5) 0.3050(6) 0.054(3) Uani 0.586(7) 1 d PD D 2 H38G H 0.7845 0.0353 0.2800 0.065 Uiso 0.586(7) 1 calc PR D 2 H38H H 0.7787 0.0917 0.3437 0.065 Uiso 0.586(7) 1 calc PR D 2 C39C C 0.6740(6) 0.0338(4) 0.3515(5) 0.0564(19) Uani 0.586(7) 1 d PD D 2 H39G H 0.6348 0.0130 0.3113 0.068 Uiso 0.586(7) 1 calc PR D 2 H39H H 0.6407 0.0633 0.3844 0.068 Uiso 0.586(7) 1 calc PR D 2 C40C C 0.718(2) -0.0123(9) 0.4107(10) 0.082(5) Uani 0.586(7) 1 d PD D 2 H40J H 0.7434 -0.0447 0.3771 0.124 Uiso 0.586(7) 1 calc PR D 2 H40K H 0.6763 -0.0294 0.4489 0.124 Uiso 0.586(7) 1 calc PR D 2 H40L H 0.7636 0.0079 0.4436 0.124 Uiso 0.586(7) 1 calc PR D 2 C41A C 0.2381(2) 0.18716(18) -0.0482(2) 0.0296(9) Uani 1 1 d . . . C42A C 0.3087(3) 0.16325(19) -0.1026(2) 0.0336(9) Uani 1 1 d . . . H42C H 0.3593 0.1546 -0.0663 0.040 Uiso 1 1 calc R . . H42D H 0.3250 0.1952 -0.1429 0.040 Uiso 1 1 calc R . . C43A C 0.2858(3) 0.10677(19) -0.1518(3) 0.0420(10) Uani 1 1 d . . . H43C H 0.2660 0.0756 -0.1121 0.050 Uiso 1 1 calc R . . H43D H 0.2378 0.1161 -0.1911 0.050 Uiso 1 1 calc R . . C44A C 0.3589(3) 0.08148(19) -0.2013(2) 0.0380(9) Uani 1 1 d . . . H44C H 0.4031 0.0658 -0.1616 0.046 Uiso 1 1 calc R . . H44D H 0.3850 0.1144 -0.2343 0.046 Uiso 1 1 calc R . . C45A C 0.3311(3) 0.0312(2) -0.2607(3) 0.0502(11) Uani 1 1 d . . . H45C H 0.3053 -0.0016 -0.2273 0.060 Uiso 1 1 calc R . . H45D H 0.2861 0.0470 -0.2996 0.060 Uiso 1 1 calc R . . C46A C 0.4018(4) 0.0053(3) -0.3118(4) 0.0817(19) Uani 1 1 d . . . H46D H 0.4299 0.0378 -0.3428 0.123 Uiso 1 1 calc R . . H46E H 0.3782 -0.0243 -0.3517 0.123 Uiso 1 1 calc R . . H46F H 0.4436 -0.0144 -0.2742 0.123 Uiso 1 1 calc R . . C47A C 0.0171(3) 0.1913(2) 0.3220(3) 0.0415(11) Uani 1 1 d . . . C48A C -0.0072(5) 0.1524(2) 0.2462(3) 0.079(2) Uani 1 1 d . . . H48C H -0.0558 0.1722 0.2163 0.095 Uiso 1 1 calc R . . H48D H 0.0416 0.1525 0.2074 0.095 Uiso 1 1 calc R . . C49A C -0.0302(6) 0.0913(3) 0.2613(5) 0.119(3) Uani 1 1 d D . . H49C H -0.0852 0.0900 0.2912 0.143 Uiso 1 1 calc R . . H49D H 0.0139 0.0721 0.2979 0.143 Uiso 1 1 calc R . . C50A C -0.0391(5) 0.0552(3) 0.1768(4) 0.106(3) Uani 1 1 d D . . H50C H -0.0751 0.0197 0.1894 0.127 Uiso 1 1 calc R . . H50D H -0.0734 0.0810 0.1381 0.127 Uiso 1 1 calc R . . C51A C 0.0352(5) 0.0312(4) 0.1248(6) 0.116(3) Uani 1 1 d D . . H51C H 0.0616 0.0651 0.0940 0.139 Uiso 1 1 calc R . . H51D H 0.0792 0.0137 0.1631 0.139 Uiso 1 1 calc R . . C52A C 0.0050(6) -0.0167(3) 0.0619(4) 0.107(3) Uani 1 1 d . . . H52D H -0.0165 -0.0518 0.0925 0.160 Uiso 1 1 calc R . . H52E H 0.0529 -0.0290 0.0269 0.160 Uiso 1 1 calc R . . H52F H -0.0409 -0.0001 0.0260 0.160 Uiso 1 1 calc R . . O1H O 0.0038(2) 0.81769(18) 0.1476(2) 0.0637(9) Uani 1 1 d . . . H1H H 0.0302 0.8099 0.1033 0.096 Uiso 1 1 calc R . . C1H C 0.0607(3) 0.8436(2) 0.2074(3) 0.0499(11) Uani 1 1 d . . . H1H1 H 0.1020 0.8703 0.1776 0.060 Uiso 1 1 calc R . . C2H C 0.1112(3) 0.7965(2) 0.2598(3) 0.0453(11) Uani 1 1 d . . . H2H H 0.0683 0.7711 0.2895 0.054 Uiso 1 1 calc R . . C3H C 0.1648(3) 0.8281(2) 0.3269(3) 0.0557(12) Uani 1 1 d . . . H3H1 H 0.2068 0.8549 0.2998 0.067 Uiso 1 1 calc R . . H3H2 H 0.1967 0.7978 0.3608 0.067 Uiso 1 1 calc R . . C4H C 0.1071(4) 0.8659(3) 0.3853(3) 0.0647(14) Uani 1 1 d . . . H4H1 H 0.0681 0.8385 0.4155 0.078 Uiso 1 1 calc R . . H4H2 H 0.1434 0.8868 0.4279 0.078 Uiso 1 1 calc R . . C5H C 0.0540(3) 0.9126(2) 0.3363(3) 0.0604(13) Uani 1 1 d . . . H5H H 0.0943 0.9425 0.3115 0.072 Uiso 1 1 calc R . . C6H C 0.0059(3) 0.8821(2) 0.2651(3) 0.0551(12) Uani 1 1 d . . . H6H1 H -0.0232 0.9135 0.2306 0.066 Uiso 1 1 calc R . . H6H2 H -0.0390 0.8561 0.2892 0.066 Uiso 1 1 calc R . . C7H C -0.0062(4) 0.9466(3) 0.3938(4) 0.0783(17) Uani 1 1 d . . . H7H1 H -0.0386 0.9765 0.3609 0.117 Uiso 1 1 calc R . . H7H2 H 0.0272 0.9670 0.4382 0.117 Uiso 1 1 calc R . . H7H3 H -0.0459 0.9180 0.4194 0.117 Uiso 1 1 calc R . . C8H C 0.1642(3) 0.7533(2) 0.2035(3) 0.0481(11) Uani 1 1 d . . . H8H H 0.1243 0.7376 0.1588 0.058 Uiso 1 1 calc R . . C9H C 0.2356(3) 0.7837(3) 0.1597(4) 0.0693(15) Uani 1 1 d . . . H9H1 H 0.2740 0.8026 0.2014 0.104 Uiso 1 1 calc R . . H9H2 H 0.2124 0.8146 0.1215 0.104 Uiso 1 1 calc R . . H9H3 H 0.2675 0.7538 0.1273 0.104 Uiso 1 1 calc R . . C10H C 0.1956(3) 0.6996(3) 0.2531(3) 0.0595(14) Uani 1 1 d . . . H10H H 0.2216 0.6704 0.2149 0.089 Uiso 1 1 calc R . . H10I H 0.1474 0.6807 0.2816 0.089 Uiso 1 1 calc R . . H10J H 0.2383 0.7128 0.2952 0.089 Uiso 1 1 calc R . . O1G O 0.2535(2) 0.05555(17) 0.0704(2) 0.0678(10) Uani 1 1 d . . . H1G H 0.2240 0.0767 0.0360 0.102 Uiso 1 1 calc R . . C1G C 0.3146(3) 0.0931(2) 0.1131(3) 0.0461(10) Uani 1 1 d . . . H1G1 H 0.3457 0.1168 0.0697 0.055 Uiso 1 1 calc R . . C2G C 0.3800(3) 0.0533(2) 0.1602(3) 0.0463(10) Uani 1 1 d . . . H2G H 0.3473 0.0303 0.2032 0.056 Uiso 1 1 calc R . . C3G C 0.4429(3) 0.0929(2) 0.2089(3) 0.0509(11) Uani 1 1 d . . . H3G1 H 0.4811 0.0668 0.2435 0.061 Uiso 1 1 calc R . . H3G2 H 0.4788 0.1149 0.1683 0.061 Uiso 1 1 calc R . . C4G C 0.4001(3) 0.1382(2) 0.2658(3) 0.0454(11) Uani 1 1 d . . . H4G1 H 0.4442 0.1640 0.2931 0.054 Uiso 1 1 calc R . . H4G2 H 0.3694 0.1165 0.3106 0.054 Uiso 1 1 calc R . . C5G C 0.3369(3) 0.17793(19) 0.2164(3) 0.0403(9) Uani 1 1 d . . . H5G H 0.3694 0.1999 0.1723 0.048 Uiso 1 1 calc R . . C6G C 0.2719(3) 0.1376(2) 0.1722(3) 0.0458(10) Uani 1 1 d . . . H6G1 H 0.2309 0.1629 0.1396 0.055 Uiso 1 1 calc R . . H6G2 H 0.2393 0.1151 0.2148 0.055 Uiso 1 1 calc R . . C7G C 0.2958(4) 0.2237(2) 0.2713(3) 0.0606(14) Uani 1 1 d . . . H7G1 H 0.2579 0.2494 0.2370 0.091 Uiso 1 1 calc R . . H7G2 H 0.3401 0.2486 0.2986 0.091 Uiso 1 1 calc R . . H7G3 H 0.2624 0.2032 0.3144 0.091 Uiso 1 1 calc R . . C8G C 0.4215(4) 0.0060(2) 0.1034(3) 0.0587(13) Uani 1 1 d . . . H8G H 0.3745 -0.0148 0.0712 0.070 Uiso 1 1 calc R . . C9G C 0.4700(5) -0.0419(3) 0.1539(4) 0.095(2) Uani 1 1 d . . . H9G1 H 0.5166 -0.0228 0.1862 0.143 Uiso 1 1 calc R . . H9G2 H 0.4936 -0.0719 0.1153 0.143 Uiso 1 1 calc R . . H9G3 H 0.4308 -0.0618 0.1925 0.143 Uiso 1 1 calc R . . C10G C 0.4815(4) 0.0340(3) 0.0393(3) 0.0755(16) Uani 1 1 d . . . H10K H 0.4533 0.0686 0.0122 0.113 Uiso 1 1 calc R . . H10L H 0.4956 0.0039 -0.0035 0.113 Uiso 1 1 calc R . . H10M H 0.5341 0.0475 0.0680 0.113 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0314(14) 0.0231(14) 0.0353(14) 0.0003(12) -0.0013(11) 0.0035(12) O2 0.0315(14) 0.0282(14) 0.0306(13) -0.0036(12) 0.0005(11) 0.0015(12) O3 0.0326(15) 0.0250(14) 0.0296(13) -0.0005(11) -0.0027(11) -0.0016(12) O4 0.0343(15) 0.0242(14) 0.0299(13) 0.0013(11) -0.0009(11) -0.0005(12) O5 0.0404(18) 0.059(2) 0.077(2) 0.0350(18) 0.0086(16) 0.0148(17) O6 0.0470(17) 0.0443(17) 0.0271(14) -0.0050(13) -0.0026(12) 0.0141(14) O7 0.0396(17) 0.0431(17) 0.0443(16) -0.0122(14) -0.0045(13) -0.0095(15) O8 0.0554(19) 0.0516(19) 0.0314(15) 0.0058(14) 0.0071(13) -0.0183(16) C1 0.027(2) 0.024(2) 0.0220(17) -0.0045(15) -0.0040(15) -0.0011(16) C2 0.0256(19) 0.028(2) 0.0203(17) -0.0055(15) -0.0025(14) 0.0048(17) C3 0.026(2) 0.036(2) 0.0273(19) 0.0021(17) -0.0010(15) 0.0002(18) C4 0.031(2) 0.041(2) 0.0220(18) 0.0031(17) -0.0028(15) 0.0099(19) C5 0.0232(19) 0.034(2) 0.0270(19) 0.0002(16) -0.0021(15) 0.0050(18) C6 0.026(2) 0.031(2) 0.0202(17) -0.0068(16) -0.0022(14) 0.0029(17) C7 0.0211(18) 0.029(2) 0.0242(17) -0.0043(15) -0.0005(14) 0.0014(16) C8 0.0204(19) 0.024(2) 0.0279(19) 0.0012(15) 0.0013(15) -0.0038(16) C9 0.0233(19) 0.031(2) 0.0244(18) -0.0023(16) 0.0001(15) -0.0055(17) C10 0.0219(19) 0.034(2) 0.0229(17) 0.0026(16) -0.0018(14) 0.0007(17) C11 0.025(2) 0.031(2) 0.0290(19) 0.0008(16) 0.0013(15) -0.0010(17) C12 0.0200(18) 0.032(2) 0.0238(18) -0.0018(16) 0.0009(14) -0.0051(17) C13 0.025(2) 0.026(2) 0.0268(18) 0.0014(16) -0.0031(15) -0.0044(17) C14 0.0260(19) 0.026(2) 0.0253(18) 0.0028(15) 0.0002(14) -0.0001(17) C15 0.030(2) 0.0184(18) 0.0170(16) 0.0022(14) -0.0026(14) 0.0003(16) C16 0.025(2) 0.0263(19) 0.0232(17) 0.0070(16) -0.0043(15) -0.0007(17) C17 0.0263(19) 0.031(2) 0.0217(17) -0.0007(15) -0.0016(14) 0.0000(17) C18 0.031(2) 0.028(2) 0.0225(17) 0.0020(15) -0.0044(15) -0.0038(17) C19 0.026(2) 0.033(2) 0.0211(17) 0.0016(16) -0.0028(14) -0.0053(17) C20 0.0234(19) 0.031(2) 0.0207(17) 0.0053(16) -0.0034(14) -0.0024(17) C21 0.0222(18) 0.0258(19) 0.0243(17) 0.0030(15) -0.0030(14) 0.0012(16) C22 0.0200(18) 0.025(2) 0.0311(19) 0.0015(15) -0.0005(15) 0.0034(16) C23 0.0216(19) 0.027(2) 0.0282(18) 0.0055(16) 0.0001(15) 0.0060(16) C24 0.0188(18) 0.035(2) 0.0273(18) 0.0005(16) -0.0007(14) -0.0004(17) C25 0.0180(18) 0.033(2) 0.0298(19) 0.0007(16) 0.0023(14) 0.0030(16) C26 0.0216(19) 0.035(2) 0.0258(18) 0.0043(16) 0.0038(14) 0.0044(17) C27 0.0225(18) 0.0248(19) 0.0253(17) 0.0017(15) 0.0009(14) 0.0072(16) C28 0.029(2) 0.027(2) 0.0272(18) -0.0034(16) 0.0002(15) 0.0048(16) C29 0.034(2) 0.052(3) 0.037(2) 0.016(2) -0.0018(18) 0.006(2) C30 0.068(3) 0.062(3) 0.062(3) 0.029(3) 0.018(3) 0.017(3) C31 0.065(4) 0.092(5) 0.079(4) 0.039(4) 0.013(3) 0.014(3) C32 0.107(6) 0.080(5) 0.127(6) 0.011(5) 0.029(5) -0.017(4) C33 0.137(8) 0.092(5) 0.124(6) 0.020(5) 0.007(6) -0.011(5) C34 0.136(7) 0.093(6) 0.117(6) 0.004(5) 0.016(5) 0.017(5) C35 0.028(2) 0.035(2) 0.029(2) 0.0021(17) 0.0020(16) 0.0026(18) C36 0.035(2) 0.041(2) 0.033(2) -0.0019(18) -0.0054(17) 0.005(2) C37 0.049(3) 0.038(2) 0.047(2) 0.0016(19) -0.011(2) 0.010(2) C38 0.038(6) 0.038(3) 0.031(6) 0.003(4) -0.003(3) 0.006(4) C39 0.052(4) 0.042(3) 0.050(4) 0.006(3) -0.010(3) 0.006(3) C40 0.175(7) 0.044(3) 0.054(3) 0.011(3) -0.046(4) -0.019(4) C38B 0.038(6) 0.038(3) 0.031(6) 0.003(4) -0.003(3) 0.006(4) C39B 0.052(4) 0.042(3) 0.050(4) 0.006(3) -0.010(3) 0.006(3) C40B 0.175(7) 0.044(3) 0.054(3) 0.011(3) -0.046(4) -0.019(4) C41 0.040(2) 0.031(2) 0.0222(18) -0.0034(16) -0.0049(16) -0.0004(19) C42 0.044(2) 0.039(2) 0.048(2) -0.016(2) -0.0013(19) -0.005(2) C43 0.055(3) 0.043(3) 0.051(3) -0.014(2) 0.004(2) -0.012(2) C44 0.071(3) 0.047(3) 0.066(3) -0.015(2) 0.007(3) -0.005(3) C45 0.072(4) 0.055(3) 0.083(4) -0.017(3) 0.008(3) -0.007(3) C46 0.085(4) 0.060(3) 0.091(4) -0.010(3) -0.002(3) 0.012(3) C47 0.027(2) 0.039(2) 0.035(2) 0.0061(18) 0.0022(17) -0.0041(18) C48 0.037(2) 0.040(2) 0.039(2) 0.0010(18) 0.0036(17) -0.0104(19) C49 0.050(3) 0.042(2) 0.041(2) -0.0033(18) 0.0010(19) 0.002(2) C50 0.069(3) 0.033(2) 0.034(2) 0.0076(17) -0.004(2) -0.004(2) C51 0.108(5) 0.048(3) 0.052(3) -0.003(2) -0.003(3) 0.012(3) C52 0.141(6) 0.050(3) 0.054(3) -0.006(3) -0.007(3) 0.008(4) O1A 0.0302(14) 0.0275(14) 0.0329(14) 0.0048(11) 0.0030(12) 0.0038(12) O2A 0.0340(15) 0.0276(14) 0.0233(13) -0.0003(11) -0.0010(11) 0.0030(12) O3A 0.0343(15) 0.0240(14) 0.0277(14) -0.0018(11) -0.0066(11) 0.0026(12) O4A 0.0323(15) 0.0235(14) 0.0266(13) -0.0028(11) 0.0042(11) -0.0004(12) O5A 0.0376(17) 0.0478(18) 0.0572(18) 0.0211(15) -0.0093(14) 0.0069(15) O6A 0.0450(17) 0.0404(16) 0.0312(14) -0.0046(13) 0.0059(12) 0.0129(14) O7A 0.0308(16) 0.0438(17) 0.0483(16) -0.0177(14) 0.0023(12) -0.0055(14) O8A 0.067(2) 0.051(2) 0.0473(18) 0.0057(16) 0.0156(15) -0.0227(18) C1A 0.031(2) 0.0195(18) 0.0200(16) -0.0013(14) -0.0038(14) 0.0007(16) C2A 0.029(2) 0.026(2) 0.0186(16) -0.0031(15) 0.0013(14) 0.0010(17) C3A 0.030(2) 0.031(2) 0.0165(16) 0.0020(15) 0.0026(14) 0.0012(17) C4A 0.034(2) 0.0257(19) 0.0223(17) -0.0012(15) -0.0033(15) 0.0006(17) C5A 0.028(2) 0.030(2) 0.0198(17) -0.0019(15) -0.0053(15) 0.0042(17) C6A 0.027(2) 0.028(2) 0.0169(16) -0.0036(15) -0.0010(14) -0.0018(17) C7A 0.032(2) 0.028(2) 0.0218(17) -0.0003(15) -0.0052(15) -0.0024(17) C8A 0.0210(19) 0.025(2) 0.0268(18) -0.0005(15) -0.0006(15) -0.0035(16) C9A 0.0215(19) 0.028(2) 0.0237(17) 0.0016(15) -0.0005(14) -0.0041(16) C10A 0.0238(19) 0.031(2) 0.0268(18) 0.0010(16) -0.0013(15) -0.0018(17) C11A 0.0196(18) 0.029(2) 0.0243(17) 0.0004(16) 0.0012(14) -0.0016(16) C12A 0.0253(19) 0.0266(19) 0.0212(17) -0.0016(15) 0.0050(14) -0.0026(17) C13A 0.0175(18) 0.029(2) 0.0246(18) 0.0042(16) 0.0032(14) -0.0051(16) C14A 0.029(2) 0.026(2) 0.0205(17) 0.0025(15) -0.0003(14) -0.0030(17) C15A 0.029(2) 0.0236(19) 0.0207(17) 0.0044(15) -0.0050(15) 0.0028(17) C16A 0.027(2) 0.0262(19) 0.0148(15) 0.0046(14) -0.0022(14) 0.0001(17) C17A 0.031(2) 0.026(2) 0.0209(17) 0.0018(15) -0.0031(15) 0.0039(17) C18A 0.031(2) 0.030(2) 0.0197(17) -0.0021(15) -0.0041(15) 0.0013(17) C19A 0.028(2) 0.031(2) 0.0206(17) -0.0015(15) -0.0076(15) -0.0006(17) C20A 0.026(2) 0.027(2) 0.0200(17) 0.0057(15) -0.0044(14) 0.0062(17) C21A 0.028(2) 0.031(2) 0.0306(19) 0.0004(16) -0.0035(16) 0.0056(18) C22A 0.0253(19) 0.0212(19) 0.0281(19) 0.0001(15) 0.0037(15) 0.0070(16) C23A 0.0223(19) 0.027(2) 0.0287(19) -0.0013(16) -0.0006(15) 0.0081(17) C24A 0.026(2) 0.029(2) 0.032(2) -0.0044(16) 0.0015(15) 0.0028(17) C25A 0.030(2) 0.031(2) 0.035(2) 0.0021(17) 0.0063(16) 0.0041(18) C26A 0.027(2) 0.034(2) 0.0275(19) 0.0026(16) 0.0032(15) 0.0045(18) C27A 0.0239(19) 0.030(2) 0.0266(18) -0.0044(16) 0.0019(15) 0.0070(17) C28A 0.0273(19) 0.029(2) 0.0215(17) -0.0001(15) 0.0050(14) 0.0037(16) C29A 0.040(2) 0.033(2) 0.0231(18) 0.0036(16) -0.0021(16) 0.0034(19) C30A 0.048(3) 0.035(2) 0.050(2) 0.013(2) 0.008(2) 0.007(2) C31A 0.051(3) 0.042(2) 0.070(3) 0.005(2) 0.015(2) -0.002(2) C32A 0.057(3) 0.053(3) 0.053(3) 0.007(2) 0.008(2) -0.002(2) C33A 0.074(4) 0.075(4) 0.081(4) -0.003(3) 0.004(3) -0.018(3) C34A 0.109(5) 0.071(4) 0.115(5) -0.021(4) 0.007(4) -0.030(4) C35A 0.0218(19) 0.033(2) 0.030(2) -0.0012(17) 0.0032(15) -0.0020(17) C36A 0.045(2) 0.033(2) 0.040(2) 0.0012(18) -0.0076(18) 0.007(2) C37A 0.078(4) 0.039(3) 0.079(3) -0.016(3) -0.035(3) 0.019(3) C38A 0.032(8) 0.037(7) 0.078(10) -0.009(7) -0.034(7) 0.020(7) C39A 0.078(6) 0.051(5) 0.040(4) -0.003(3) -0.007(3) 0.010(4) C40A 0.158(17) 0.030(11) 0.058(4) 0.005(5) -0.032(5) 0.009(8) C37C 0.078(4) 0.039(3) 0.079(3) -0.016(3) -0.035(3) 0.019(3) C38C 0.046(7) 0.038(5) 0.077(7) -0.005(5) -0.029(5) 0.018(5) C39C 0.078(6) 0.051(5) 0.040(4) -0.003(3) -0.007(3) 0.010(4) C40C 0.158(17) 0.030(11) 0.058(4) 0.005(5) -0.032(5) 0.009(8) C41A 0.026(2) 0.034(2) 0.0292(19) -0.0043(16) -0.0049(15) -0.0033(18) C42A 0.035(2) 0.035(2) 0.0315(19) -0.0082(16) -0.0026(16) -0.0009(17) C43A 0.047(2) 0.036(2) 0.043(2) -0.0139(18) 0.0018(19) -0.0049(19) C44A 0.040(2) 0.041(2) 0.033(2) -0.0093(17) -0.0008(16) 0.0046(18) C45A 0.064(3) 0.041(2) 0.045(2) -0.0142(19) 0.004(2) 0.002(2) C46A 0.073(4) 0.082(4) 0.090(4) -0.050(3) -0.014(3) 0.033(3) C47A 0.036(2) 0.043(3) 0.046(3) 0.001(2) -0.0004(19) -0.009(2) C48A 0.132(6) 0.049(3) 0.055(3) 0.014(2) -0.036(3) -0.035(4) C49A 0.157(8) 0.081(5) 0.117(6) -0.003(5) -0.033(5) -0.032(5) C50A 0.114(6) 0.072(4) 0.130(6) -0.043(4) -0.064(5) 0.026(4) C51A 0.079(5) 0.075(5) 0.193(9) 0.032(6) -0.010(5) 0.003(4) C52A 0.182(8) 0.066(4) 0.073(4) 0.016(4) 0.030(5) 0.044(5) O1H 0.061(2) 0.082(2) 0.0472(18) 0.0113(18) -0.0070(15) -0.0146(19) C1H 0.045(3) 0.058(3) 0.047(2) -0.007(2) -0.001(2) -0.005(2) C2H 0.048(3) 0.047(3) 0.041(2) -0.0026(19) 0.0031(19) 0.002(2) C3H 0.053(3) 0.069(3) 0.045(2) 0.006(2) -0.009(2) 0.002(3) C4H 0.075(4) 0.073(4) 0.046(3) 0.014(3) -0.006(2) -0.002(3) C5H 0.064(3) 0.057(3) 0.060(3) 0.007(2) -0.001(3) -0.005(3) C6H 0.056(3) 0.058(3) 0.051(3) -0.007(2) -0.001(2) -0.010(2) C7H 0.088(4) 0.070(4) 0.077(4) 0.021(3) 0.005(3) -0.014(3) C8H 0.046(3) 0.057(3) 0.041(2) 0.001(2) 0.0003(19) -0.001(2) C9H 0.058(3) 0.074(4) 0.077(3) -0.008(3) 0.017(3) -0.009(3) C10H 0.064(3) 0.054(3) 0.060(3) -0.002(2) -0.002(3) -0.010(3) O1G 0.080(3) 0.056(2) 0.067(2) -0.0120(17) -0.0108(19) -0.0119(19) C1G 0.052(3) 0.044(2) 0.042(2) -0.0004(19) -0.0034(19) -0.004(2) C2G 0.057(3) 0.043(2) 0.039(2) 0.0063(19) 0.006(2) 0.001(2) C3G 0.044(3) 0.054(3) 0.055(3) 0.008(2) -0.001(2) 0.007(2) C4G 0.042(2) 0.051(3) 0.044(2) 0.005(2) -0.0013(19) 0.000(2) C5G 0.041(2) 0.038(2) 0.042(2) 0.0019(18) -0.0004(18) 0.0024(18) C6G 0.043(2) 0.052(3) 0.042(2) 0.001(2) -0.0044(19) 0.001(2) C7G 0.066(3) 0.059(3) 0.056(3) -0.009(2) -0.011(2) 0.014(3) C8G 0.076(4) 0.049(3) 0.051(3) -0.002(2) 0.008(2) 0.005(3) C9G 0.137(6) 0.067(4) 0.082(4) 0.015(3) 0.022(4) 0.042(4) C10G 0.089(4) 0.072(4) 0.067(3) -0.001(3) 0.026(3) 0.013(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.377(4) . ? O1 H1 0.8400 . ? O2 C8 1.386(4) . ? O2 H2 0.8400 . ? O3 C15 1.380(4) . ? O3 H3 0.8400 . ? O4 C22 1.389(4) . ? O4 H4 0.8500 . ? O5 C29 1.215(5) . ? O6 C35 1.224(5) . ? O7 C41 1.219(5) . ? O8 C47 1.220(4) . ? C1 C2 1.382(5) . ? C1 C6 1.414(5) . ? C2 C3 1.392(5) . ? C2 C28 1.523(5) . ? C3 C4 1.391(5) . ? C3 H3B 0.9500 . ? C4 C5 1.405(6) . ? C4 C29 1.485(6) . ? C5 C6 1.377(5) . ? C5 H5 0.9500 . ? C6 C7 1.516(5) . ? C7 C9 1.522(5) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C13 1.386(5) . ? C8 C9 1.405(5) . ? C9 C10 1.381(5) . ? C10 C11 1.401(5) . ? C10 H10 0.9500 . ? C11 C12 1.401(5) . ? C11 C35 1.499(6) . ? C12 C13 1.383(5) . ? C12 H12 0.9500 . ? C13 C14 1.517(5) . ? C14 C16 1.523(5) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.390(5) . ? C15 C20 1.409(5) . ? C16 C17 1.391(5) . ? C17 C18 1.389(5) . ? C17 H17 0.9500 . ? C18 C19 1.399(5) . ? C18 C41 1.504(5) . ? C19 C20 1.388(5) . ? C19 H19 0.9500 . ? C20 C21 1.520(5) . ? C21 C23 1.534(5) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.392(5) . ? C22 C27 1.398(5) . ? C23 C24 1.391(5) . ? C24 C25 1.407(5) . ? C24 H24 0.9500 . ? C25 C26 1.393(5) . ? C25 C47 1.475(6) . ? C26 C27 1.385(5) . ? C26 H26 0.9500 . ? C27 C28 1.520(5) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.513(7) . ? C30 C31 1.558(8) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.527(10) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.560(11) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.471(11) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.510(5) . ? C36 C37 1.527(6) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.507(12) . ? C37 C38B 1.66(2) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.526(13) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.624(9) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C38B C39B 1.55(2) . ? C38B H38C 0.9900 . ? C38B H38D 0.9900 . ? C39B H39C 0.9900 . ? C39B H39D 0.9900 . ? C41 C42 1.509(6) . ? C42 C43 1.530(6) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.535(7) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.533(7) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.481(8) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.508(6) . ? C48 C49 1.553(6) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.496(6) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.503(7) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C52 1.519(8) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? O1A C1A 1.379(4) . ? O1A H1A 0.8400 . ? O2A C8A 1.369(4) . ? O2A H2A 0.8400 . ? O3A C15A 1.381(4) . ? O3A H3A 0.8400 . ? O4A C22A 1.383(4) . ? O4A H4A 0.8400 . ? O5A C29A 1.218(5) . ? O6A C35A 1.213(4) . ? O7A C41A 1.219(5) . ? O8A C47A 1.213(5) . ? C1A C2A 1.396(5) . ? C1A C6A 1.401(5) . ? C2A C3A 1.384(5) . ? C2A C28A 1.528(5) . ? C3A C4A 1.399(5) . ? C3A H3C 0.9500 . ? C4A C5A 1.397(5) . ? C4A C29A 1.496(5) . ? C5A C6A 1.391(5) . ? C5A H5A 0.9500 . ? C6A C7A 1.515(5) . ? C7A C9A 1.525(5) . ? C7A H7C 0.9900 . ? C7A H7D 0.9900 . ? C8A C9A 1.397(5) . ? C8A C13A 1.406(5) . ? C9A C10A 1.399(5) . ? C10A C11A 1.393(5) . ? C10A H10A 0.9500 . ? C11A C12A 1.392(5) . ? C11A C35A 1.478(5) . ? C12A C13A 1.381(5) . ? C12A H12A 0.9500 . ? C13A C14A 1.522(5) . ? C14A C16A 1.516(5) . ? C14A H14C 0.9900 . ? C14A H14D 0.9900 . ? C15A C20A 1.396(5) . ? C15A C16A 1.401(5) . ? C16A C17A 1.391(5) . ? C17A C18A 1.403(5) . ? C17A H17A 0.9500 . ? C18A C19A 1.385(5) . ? C18A C41A 1.486(5) . ? C19A C20A 1.389(5) . ? C19A H19A 0.9500 . ? C20A C21A 1.514(5) . ? C21A C23A 1.532(5) . ? C21A H21C 0.9900 . ? C21A H21D 0.9900 . ? C22A C27A 1.397(5) . ? C22A C23A 1.399(5) . ? C23A C24A 1.392(5) . ? C24A C25A 1.383(5) . ? C24A H24A 0.9500 . ? C25A C26A 1.399(5) . ? C25A C47A 1.502(6) . ? C26A C27A 1.383(6) . ? C26A H26A 0.9500 . ? C27A C28A 1.530(5) . ? C28A H28C 0.9900 . ? C28A H28D 0.9900 . ? C29A C30A 1.493(6) . ? C30A C31A 1.526(7) . ? C30A H30C 0.9900 . ? C30A H30D 0.9900 . ? C31A C32A 1.500(7) . ? C31A H31C 0.9900 . ? C31A H31D 0.9900 . ? C32A C33A 1.517(6) . ? C32A H32C 0.9900 . ? C32A H32D 0.9900 . ? C33A C34A 1.518(7) . ? C33A H33C 0.9900 . ? C33A H33D 0.9900 . ? C34A H34D 0.9800 . ? C34A H34E 0.9800 . ? C34A H34F 0.9800 . ? C35A C36A 1.529(5) . ? C36A C37A 1.504(7) . ? C36A H36C 0.9900 . ? C36A H36D 0.9900 . ? C37A C38A 1.581(9) . ? C37A H37C 0.9900 . ? C37A H37D 0.9900 . ? C38A C39A 1.543(9) . ? C38A H38E 0.9900 . ? C38A H38F 0.9900 . ? C39A C40A 1.539(10) . ? C39A H39E 0.9900 . ? C39A H39F 0.9900 . ? C40A H40G 0.9800 . ? C40A H40H 0.9800 . ? C40A H40I 0.9800 . ? C38C C39C 1.517(9) . ? C38C H38G 0.9900 . ? C38C H38H 0.9900 . ? C39C C40C 1.543(9) . ? C39C H39G 0.9900 . ? C39C H39H 0.9900 . ? C40C H40J 0.9800 . ? C40C H40K 0.9800 . ? C40C H40L 0.9800 . ? C41A C42A 1.510(5) . ? C42A C43A 1.514(5) . ? C42A H42C 0.9900 . ? C42A H42D 0.9900 . ? C43A C44A 1.506(6) . ? C43A H43C 0.9900 . ? C43A H43D 0.9900 . ? C44A C45A 1.517(5) . ? C44A H44C 0.9900 . ? C44A H44D 0.9900 . ? C45A C46A 1.498(7) . ? C45A H45C 0.9900 . ? C45A H45D 0.9900 . ? C46A H46D 0.9800 . ? C46A H46E 0.9800 . ? C46A H46F 0.9800 . ? C47A C48A 1.524(7) . ? C48A C49A 1.423(9) . ? C48A H48C 0.9900 . ? C48A H48D 0.9900 . ? C49A C50A 1.567(7) . ? C49A H49C 0.9900 . ? C49A H49D 0.9900 . ? C50A C51A 1.531(8) . ? C50A H50C 0.9900 . ? C50A H50D 0.9900 . ? C51A C52A 1.527(11) . ? C51A H51C 0.9900 . ? C51A H51D 0.9900 . ? C52A H52D 0.9800 . ? C52A H52E 0.9800 . ? C52A H52F 0.9800 . ? O1H C1H 1.411(5) . ? O1H H1H 0.8400 . ? C1H C6H 1.526(7) . ? C1H C2H 1.543(6) . ? C1H H1H1 1.0000 . ? C2H C3H 1.516(6) . ? C2H C8H 1.558(6) . ? C2H H2H 1.0000 . ? C3H C4H 1.550(7) . ? C3H H3H1 0.9900 . ? C3H H3H2 0.9900 . ? C4H C5H 1.530(7) . ? C4H H4H1 0.9900 . ? C4H H4H2 0.9900 . ? C5H C6H 1.507(7) . ? C5H C7H 1.522(8) . ? C5H H5H 1.0000 . ? C6H H6H1 0.9900 . ? C6H H6H2 0.9900 . ? C7H H7H1 0.9800 . ? C7H H7H2 0.9800 . ? C7H H7H3 0.9800 . ? C8H C9H 1.487(7) . ? C8H C10H 1.504(7) . ? C8H H8H 1.0000 . ? C9H H9H1 0.9800 . ? C9H H9H2 0.9800 . ? C9H H9H3 0.9800 . ? C10H H10H 0.9800 . ? C10H H10I 0.9800 . ? C10H H10J 0.9800 . ? O1G C1G 1.428(5) . ? O1G H1G 0.8500 . ? C1G C6G 1.524(6) . ? C1G C2G 1.535(6) . ? C1G H1G1 1.0000 . ? C2G C3G 1.518(6) . ? C2G C8G 1.534(7) . ? C2G H2G 1.0000 . ? C3G C4G 1.515(7) . ? C3G H3G1 0.9900 . ? C3G H3G2 0.9900 . ? C4G C5G 1.528(6) . ? C4G H4G1 0.9900 . ? C4G H4G2 0.9900 . ? C5G C7G 1.490(7) . ? C5G C6G 1.516(6) . ? C5G H5G 1.0000 . ? C6G H6G1 0.9900 . ? C6G H6G2 0.9900 . ? C7G H7G1 0.9800 . ? C7G H7G2 0.9800 . ? C7G H7G3 0.9800 . ? C8G C9G 1.524(8) . ? C8G C10G 1.529(7) . ? C8G H8G 1.0000 . ? C9G H9G1 0.9800 . ? C9G H9G2 0.9800 . ? C9G H9G3 0.9800 . ? C10G H10K 0.9800 . ? C10G H10L 0.9800 . ? C10G H10M 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 H1 109.5 . . ? C8 O2 H2 109.5 . . ? C15 O3 H3 109.5 . . ? C22 O4 H4 109.5 . . ? O1 C1 C2 120.8(3) . . ? O1 C1 C6 117.1(3) . . ? C2 C1 C6 122.1(3) . . ? C1 C2 C3 118.3(3) . . ? C1 C2 C28 122.6(3) . . ? C3 C2 C28 119.0(3) . . ? C4 C3 C2 121.5(4) . . ? C4 C3 H3B 119.2 . . ? C2 C3 H3B 119.2 . . ? C3 C4 C5 118.4(4) . . ? C3 C4 C29 122.7(4) . . ? C5 C4 C29 118.8(3) . . ? C6 C5 C4 121.8(3) . . ? C6 C5 H5 119.1 . . ? C4 C5 H5 119.1 . . ? C5 C6 C1 117.7(3) . . ? C5 C6 C7 120.9(3) . . ? C1 C6 C7 121.4(3) . . ? C6 C7 C9 111.0(3) . . ? C6 C7 H7A 109.4 . . ? C9 C7 H7A 109.4 . . ? C6 C7 H7B 109.4 . . ? C9 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? O2 C8 C13 117.0(3) . . ? O2 C8 C9 120.4(3) . . ? C13 C8 C9 122.6(3) . . ? C10 C9 C8 117.3(3) . . ? C10 C9 C7 120.4(3) . . ? C8 C9 C7 122.3(3) . . ? C9 C10 C11 122.3(3) . . ? C9 C10 H10 118.8 . . ? C11 C10 H10 118.8 . . ? C10 C11 C12 117.9(4) . . ? C10 C11 C35 122.7(3) . . ? C12 C11 C35 119.4(3) . . ? C13 C12 C11 121.7(3) . . ? C13 C12 H12 119.2 . . ? C11 C12 H12 119.2 . . ? C12 C13 C8 118.2(3) . . ? C12 C13 C14 119.6(3) . . ? C8 C13 C14 122.0(3) . . ? C13 C14 C16 111.2(3) . . ? C13 C14 H14A 109.4 . . ? C16 C14 H14A 109.4 . . ? C13 C14 H14B 109.4 . . ? C16 C14 H14B 109.4 . . ? H14A C14 H14B 108.0 . . ? O3 C15 C16 120.5(3) . . ? O3 C15 C20 117.6(3) . . ? C16 C15 C20 121.9(3) . . ? C15 C16 C17 118.6(3) . . ? C15 C16 C14 123.0(3) . . ? C17 C16 C14 118.4(3) . . ? C18 C17 C16 120.8(4) . . ? C18 C17 H17 119.6 . . ? C16 C17 H17 119.6 . . ? C17 C18 C19 119.8(3) . . ? C17 C18 C41 121.2(4) . . ? C19 C18 C41 118.9(3) . . ? C20 C19 C18 120.8(3) . . ? C20 C19 H19 119.6 . . ? C18 C19 H19 119.6 . . ? C19 C20 C15 118.1(3) . . ? C19 C20 C21 120.9(3) . . ? C15 C20 C21 120.9(3) . . ? C20 C21 C23 111.5(3) . . ? C20 C21 H21A 109.3 . . ? C23 C21 H21A 109.3 . . ? C20 C21 H21B 109.3 . . ? C23 C21 H21B 109.3 . . ? H21A C21 H21B 108.0 . . ? O4 C22 C23 119.6(3) . . ? O4 C22 C27 117.4(3) . . ? C23 C22 C27 122.9(3) . . ? C24 C23 C22 117.5(3) . . ? C24 C23 C21 119.1(3) . . ? C22 C23 C21 123.3(3) . . ? C23 C24 C25 121.7(3) . . ? C23 C24 H24 119.1 . . ? C25 C24 H24 119.1 . . ? C26 C25 C24 118.1(4) . . ? C26 C25 C47 119.8(3) . . ? C24 C25 C47 122.1(3) . . ? C27 C26 C25 122.2(3) . . ? C27 C26 H26 118.9 . . ? C25 C26 H26 118.9 . . ? C26 C27 C22 117.5(3) . . ? C26 C27 C28 120.3(3) . . ? C22 C27 C28 122.0(3) . . ? C27 C28 C2 111.1(3) . . ? C27 C28 H28A 109.4 . . ? C2 C28 H28A 109.4 . . ? C27 C28 H28B 109.4 . . ? C2 C28 H28B 109.4 . . ? H28A C28 H28B 108.0 . . ? O5 C29 C4 121.0(4) . . ? O5 C29 C30 120.1(4) . . ? C4 C29 C30 118.9(4) . . ? C29 C30 C31 114.6(5) . . ? C29 C30 H30A 108.6 . . ? C31 C30 H30A 108.6 . . ? C29 C30 H30B 108.6 . . ? C31 C30 H30B 108.6 . . ? H30A C30 H30B 107.6 . . ? C32 C31 C30 113.5(5) . . ? C32 C31 H31A 108.9 . . ? C30 C31 H31A 108.9 . . ? C32 C31 H31B 108.9 . . ? C30 C31 H31B 108.9 . . ? H31A C31 H31B 107.7 . . ? C31 C32 C33 117.6(7) . . ? C31 C32 H32A 107.9 . . ? C33 C32 H32A 107.9 . . ? C31 C32 H32B 107.9 . . ? C33 C32 H32B 107.9 . . ? H32A C32 H32B 107.2 . . ? C34 C33 C32 115.5(7) . . ? C34 C33 H33A 108.4 . . ? C32 C33 H33A 108.4 . . ? C34 C33 H33B 108.4 . . ? C32 C33 H33B 108.4 . . ? H33A C33 H33B 107.5 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? O6 C35 C11 119.5(3) . . ? O6 C35 C36 121.3(4) . . ? C11 C35 C36 119.2(3) . . ? C35 C36 C37 113.8(3) . . ? C35 C36 H36A 108.8 . . ? C37 C36 H36A 108.8 . . ? C35 C36 H36B 108.8 . . ? C37 C36 H36B 108.8 . . ? H36A C36 H36B 107.7 . . ? C38 C37 C36 118.4(5) . . ? C38 C37 C38B 20.2(6) . . ? C36 C37 C38B 100.6(7) . . ? C38 C37 H37A 107.7 . . ? C36 C37 H37A 107.7 . . ? C38B C37 H37A 125.2 . . ? C38 C37 H37B 107.7 . . ? C36 C37 H37B 107.7 . . ? C38B C37 H37B 107.4 . . ? H37A C37 H37B 107.1 . . ? C37 C38 C39 112.6(8) . . ? C37 C38 H38A 109.1 . . ? C39 C38 H38A 109.1 . . ? C37 C38 H38B 109.1 . . ? C39 C38 H38B 109.1 . . ? H38A C38 H38B 107.8 . . ? C38 C39 C40 107.6(7) . . ? C38 C39 H39A 110.2 . . ? C40 C39 H39A 110.2 . . ? C38 C39 H39B 110.2 . . ? C40 C39 H39B 110.2 . . ? H39A C39 H39B 108.5 . . ? C39B C38B C37 107.9(11) . . ? C39B C38B H38C 110.1 . . ? C37 C38B H38C 110.1 . . ? C39B C38B H38D 110.1 . . ? C37 C38B H38D 110.1 . . ? H38C C38B H38D 108.4 . . ? C38B C39B H39C 111.6 . . ? C38B C39B H39D 111.6 . . ? H39C C39B H39D 109.4 . . ? O7 C41 C18 121.1(4) . . ? O7 C41 C42 121.5(4) . . ? C18 C41 C42 117.4(4) . . ? C41 C42 C43 115.1(4) . . ? C41 C42 H42A 108.5 . . ? C43 C42 H42A 108.5 . . ? C41 C42 H42B 108.5 . . ? C43 C42 H42B 108.5 . . ? H42A C42 H42B 107.5 . . ? C42 C43 C44 111.2(4) . . ? C42 C43 H43A 109.4 . . ? C44 C43 H43A 109.4 . . ? C42 C43 H43B 109.4 . . ? C44 C43 H43B 109.4 . . ? H43A C43 H43B 108.0 . . ? C45 C44 C43 115.1(4) . . ? C45 C44 H44A 108.5 . . ? C43 C44 H44A 108.5 . . ? C45 C44 H44B 108.5 . . ? C43 C44 H44B 108.5 . . ? H44A C44 H44B 107.5 . . ? C46 C45 C44 111.8(5) . . ? C46 C45 H45A 109.2 . . ? C44 C45 H45A 109.2 . . ? C46 C45 H45B 109.2 . . ? C44 C45 H45B 109.2 . . ? H45A C45 H45B 107.9 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? O8 C47 C25 120.3(4) . . ? O8 C47 C48 118.8(4) . . ? C25 C47 C48 120.9(3) . . ? C47 C48 C49 112.5(3) . . ? C47 C48 H48A 109.1 . . ? C49 C48 H48A 109.1 . . ? C47 C48 H48B 109.1 . . ? C49 C48 H48B 109.1 . . ? H48A C48 H48B 107.8 . . ? C50 C49 C48 113.5(4) . . ? C50 C49 H49A 108.9 . . ? C48 C49 H49A 108.9 . . ? C50 C49 H49B 108.9 . . ? C48 C49 H49B 108.9 . . ? H49A C49 H49B 107.7 . . ? C49 C50 C51 112.7(4) . . ? C49 C50 H50A 109.1 . . ? C51 C50 H50A 109.1 . . ? C49 C50 H50B 109.1 . . ? C51 C50 H50B 109.1 . . ? H50A C50 H50B 107.8 . . ? C50 C51 C52 113.7(5) . . ? C50 C51 H51A 108.8 . . ? C52 C51 H51A 108.8 . . ? C50 C51 H51B 108.8 . . ? C52 C51 H51B 108.8 . . ? H51A C51 H51B 107.7 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C1A O1A H1A 109.5 . . ? C8A O2A H2A 109.5 . . ? C15A O3A H3A 109.5 . . ? C22A O4A H4A 109.5 . . ? O1A C1A C2A 121.1(3) . . ? O1A C1A C6A 116.8(3) . . ? C2A C1A C6A 122.1(3) . . ? C3A C2A C1A 118.1(3) . . ? C3A C2A C28A 118.9(3) . . ? C1A C2A C28A 122.8(3) . . ? C2A C3A C4A 121.5(3) . . ? C2A C3A H3C 119.3 . . ? C4A C3A H3C 119.3 . . ? C3A C4A C5A 119.1(3) . . ? C3A C4A C29A 121.9(4) . . ? C5A C4A C29A 119.0(3) . . ? C6A C5A C4A 121.0(3) . . ? C6A C5A H5A 119.5 . . ? C4A C5A H5A 119.5 . . ? C5A C6A C1A 118.2(3) . . ? C5A C6A C7A 119.8(3) . . ? C1A C6A C7A 121.8(3) . . ? C6A C7A C9A 112.4(3) . . ? C6A C7A H7C 109.1 . . ? C9A C7A H7C 109.1 . . ? C6A C7A H7D 109.1 . . ? C9A C7A H7D 109.1 . . ? H7C C7A H7D 107.8 . . ? O2A C8A C9A 120.9(3) . . ? O2A C8A C13A 117.4(3) . . ? C9A C8A C13A 121.7(3) . . ? C8A C9A C10A 117.9(3) . . ? C8A C9A C7A 122.3(3) . . ? C10A C9A C7A 119.7(3) . . ? C11A C10A C9A 121.3(3) . . ? C11A C10A H10A 119.3 . . ? C9A C10A H10A 119.3 . . ? C10A C11A C12A 119.1(3) . . ? C10A C11A C35A 122.0(3) . . ? C12A C11A C35A 118.9(3) . . ? C13A C12A C11A 121.5(3) . . ? C13A C12A H12A 119.3 . . ? C11A C12A H12A 119.3 . . ? C12A C13A C8A 118.4(3) . . ? C12A C13A C14A 121.1(3) . . ? C8A C13A C14A 120.4(3) . . ? C16A C14A C13A 111.4(3) . . ? C16A C14A H14C 109.4 . . ? C13A C14A H14C 109.4 . . ? C16A C14A H14D 109.4 . . ? C13A C14A H14D 109.4 . . ? H14C C14A H14D 108.0 . . ? O3A C15A C20A 117.5(3) . . ? O3A C15A C16A 120.1(3) . . ? C20A C15A C16A 122.4(3) . . ? C17A C16A C15A 117.9(3) . . ? C17A C16A C14A 119.0(3) . . ? C15A C16A C14A 123.1(3) . . ? C16A C17A C18A 120.9(3) . . ? C16A C17A H17A 119.5 . . ? C18A C17A H17A 119.5 . . ? C19A C18A C17A 119.3(3) . . ? C19A C18A C41A 119.9(3) . . ? C17A C18A C41A 120.8(3) . . ? C18A C19A C20A 121.6(3) . . ? C18A C19A H19A 119.2 . . ? C20A C19A H19A 119.2 . . ? C19A C20A C15A 117.9(3) . . ? C19A C20A C21A 120.4(3) . . ? C15A C20A C21A 121.6(3) . . ? C20A C21A C23A 111.9(3) . . ? C20A C21A H21C 109.2 . . ? C23A C21A H21C 109.2 . . ? C20A C21A H21D 109.2 . . ? C23A C21A H21D 109.2 . . ? H21C C21A H21D 107.9 . . ? O4A C22A C27A 117.7(3) . . ? O4A C22A C23A 120.6(3) . . ? C27A C22A C23A 121.7(3) . . ? C24A C23A C22A 118.3(3) . . ? C24A C23A C21A 118.8(3) . . ? C22A C23A C21A 122.7(3) . . ? C25A C24A C23A 120.9(4) . . ? C25A C24A H24A 119.5 . . ? C23A C24A H24A 119.5 . . ? C24A C25A C26A 119.6(4) . . ? C24A C25A C47A 122.0(4) . . ? C26A C25A C47A 118.4(3) . . ? C27A C26A C25A 121.1(3) . . ? C27A C26A H26A 119.5 . . ? C25A C26A H26A 119.5 . . ? C26A C27A C22A 118.3(3) . . ? C26A C27A C28A 120.0(3) . . ? C22A C27A C28A 121.5(3) . . ? C2A C28A C27A 110.8(3) . . ? C2A C28A H28C 109.5 . . ? C27A C28A H28C 109.5 . . ? C2A C28A H28D 109.5 . . ? C27A C28A H28D 109.5 . . ? H28C C28A H28D 108.1 . . ? O5A C29A C30A 120.5(4) . . ? O5A C29A C4A 120.3(4) . . ? C30A C29A C4A 119.2(4) . . ? C29A C30A C31A 113.9(4) . . ? C29A C30A H30C 108.8 . . ? C31A C30A H30C 108.8 . . ? C29A C30A H30D 108.8 . . ? C31A C30A H30D 108.8 . . ? H30C C30A H30D 107.7 . . ? C32A C31A C30A 113.6(4) . . ? C32A C31A H31C 108.9 . . ? C30A C31A H31C 108.9 . . ? C32A C31A H31D 108.9 . . ? C30A C31A H31D 108.9 . . ? H31C C31A H31D 107.7 . . ? C31A C32A C33A 113.3(4) . . ? C31A C32A H32C 108.9 . . ? C33A C32A H32C 108.9 . . ? C31A C32A H32D 108.9 . . ? C33A C32A H32D 108.9 . . ? H32C C32A H32D 107.7 . . ? C32A C33A C34A 113.0(5) . . ? C32A C33A H33C 109.0 . . ? C34A C33A H33C 109.0 . . ? C32A C33A H33D 109.0 . . ? C34A C33A H33D 109.0 . . ? H33C C33A H33D 107.8 . . ? C33A C34A H34D 109.5 . . ? C33A C34A H34E 109.5 . . ? H34D C34A H34E 109.5 . . ? C33A C34A H34F 109.5 . . ? H34D C34A H34F 109.5 . . ? H34E C34A H34F 109.5 . . ? O6A C35A C11A 121.4(3) . . ? O6A C35A C36A 119.1(4) . . ? C11A C35A C36A 119.5(3) . . ? C37A C36A C35A 114.9(3) . . ? C37A C36A H36C 108.5 . . ? C35A C36A H36C 108.5 . . ? C37A C36A H36D 108.5 . . ? C35A C36A H36D 108.5 . . ? H36C C36A H36D 107.5 . . ? C36A C37A C38A 102.4(5) . . ? C36A C37A H37C 111.3 . . ? C38A C37A H37C 111.3 . . ? C36A C37A H37D 111.3 . . ? C38A C37A H37D 111.3 . . ? H37C C37A H37D 109.2 . . ? C39A C38A C37A 113.9(8) . . ? C39A C38A H38E 108.8 . . ? C37A C38A H38E 108.8 . . ? C39A C38A H38F 108.8 . . ? C37A C38A H38F 108.8 . . ? H38E C38A H38F 107.7 . . ? C40A C39A C38A 117.4(12) . . ? C40A C39A H39E 108.0 . . ? C38A C39A H39E 107.9 . . ? C40A C39A H39F 107.9 . . ? C38A C39A H39F 107.9 . . ? H39E C39A H39F 107.2 . . ? C39C C38C H38G 110.7 . . ? C39C C38C H38H 110.7 . . ? H38G C38C H38H 108.8 . . ? C38C C39C C40C 105.9(13) . . ? C38C C39C H39G 110.6 . . ? C40C C39C H39G 110.5 . . ? C38C C39C H39H 110.6 . . ? C40C C39C H39H 110.6 . . ? H39G C39C H39H 108.7 . . ? C39C C40C H40J 109.5 . . ? C39C C40C H40K 109.5 . . ? H40J C40C H40K 109.5 . . ? C39C C40C H40L 109.5 . . ? H40J C40C H40L 109.5 . . ? H40K C40C H40L 109.5 . . ? O7A C41A C18A 120.1(4) . . ? O7A C41A C42A 120.3(4) . . ? C18A C41A C42A 119.6(3) . . ? C41A C42A C43A 114.7(3) . . ? C41A C42A H42C 108.6 . . ? C43A C42A H42C 108.6 . . ? C41A C42A H42D 108.6 . . ? C43A C42A H42D 108.6 . . ? H42C C42A H42D 107.6 . . ? C44A C43A C42A 113.7(3) . . ? C44A C43A H43C 108.8 . . ? C42A C43A H43C 108.8 . . ? C44A C43A H43D 108.8 . . ? C42A C43A H43D 108.8 . . ? H43C C43A H43D 107.7 . . ? C43A C44A C45A 112.7(3) . . ? C43A C44A H44C 109.1 . . ? C45A C44A H44C 109.1 . . ? C43A C44A H44D 109.1 . . ? C45A C44A H44D 109.1 . . ? H44C C44A H44D 107.8 . . ? C46A C45A C44A 114.3(4) . . ? C46A C45A H45C 108.7 . . ? C44A C45A H45C 108.7 . . ? C46A C45A H45D 108.7 . . ? C44A C45A H45D 108.7 . . ? H45C C45A H45D 107.6 . . ? C45A C46A H46D 109.5 . . ? C45A C46A H46E 109.5 . . ? H46D C46A H46E 109.5 . . ? C45A C46A H46F 109.5 . . ? H46D C46A H46F 109.5 . . ? H46E C46A H46F 109.5 . . ? O8A C47A C25A 121.0(4) . . ? O8A C47A C48A 120.6(4) . . ? C25A C47A C48A 118.2(4) . . ? C49A C48A C47A 117.7(5) . . ? C49A C48A H48C 107.9 . . ? C47A C48A H48C 107.9 . . ? C49A C48A H48D 107.9 . . ? C47A C48A H48D 107.9 . . ? H48C C48A H48D 107.2 . . ? C48A C49A C50A 111.1(6) . . ? C48A C49A H49C 109.4 . . ? C50A C49A H49C 109.4 . . ? C48A C49A H49D 109.4 . . ? C50A C49A H49D 109.4 . . ? H49C C49A H49D 108.0 . . ? C51A C50A C49A 125.6(7) . . ? C51A C50A H50C 105.9 . . ? C49A C50A H50C 105.9 . . ? C51A C50A H50D 105.9 . . ? C49A C50A H50D 105.9 . . ? H50C C50A H50D 106.2 . . ? C52A C51A C50A 111.4(6) . . ? C52A C51A H51C 109.3 . . ? C50A C51A H51C 109.3 . . ? C52A C51A H51D 109.3 . . ? C50A C51A H51D 109.3 . . ? H51C C51A H51D 108.0 . . ? C51A C52A H52D 109.5 . . ? C51A C52A H52E 109.5 . . ? H52D C52A H52E 109.5 . . ? C51A C52A H52F 109.5 . . ? H52D C52A H52F 109.5 . . ? H52E C52A H52F 109.5 . . ? C1H O1H H1H 109.5 . . ? O1H C1H C6H 106.1(4) . . ? O1H C1H C2H 113.4(4) . . ? C6H C1H C2H 110.0(4) . . ? O1H C1H H1H1 109.1 . . ? C6H C1H H1H1 109.1 . . ? C2H C1H H1H1 109.1 . . ? C3H C2H C1H 109.6(4) . . ? C3H C2H C8H 113.2(4) . . ? C1H C2H C8H 112.3(3) . . ? C3H C2H H2H 107.1 . . ? C1H C2H H2H 107.1 . . ? C8H C2H H2H 107.1 . . ? C2H C3H C4H 110.5(4) . . ? C2H C3H H3H1 109.5 . . ? C4H C3H H3H1 109.5 . . ? C2H C3H H3H2 109.5 . . ? C4H C3H H3H2 109.5 . . ? H3H1 C3H H3H2 108.1 . . ? C5H C4H C3H 112.1(4) . . ? C5H C4H H4H1 109.2 . . ? C3H C4H H4H1 109.2 . . ? C5H C4H H4H2 109.2 . . ? C3H C4H H4H2 109.2 . . ? H4H1 C4H H4H2 107.9 . . ? C6H C5H C7H 111.5(5) . . ? C6H C5H C4H 109.7(4) . . ? C7H C5H C4H 111.4(4) . . ? C6H C5H H5H 108.1 . . ? C7H C5H H5H 108.1 . . ? C4H C5H H5H 108.1 . . ? C5H C6H C1H 115.0(4) . . ? C5H C6H H6H1 108.5 . . ? C1H C6H H6H1 108.5 . . ? C5H C6H H6H2 108.5 . . ? C1H C6H H6H2 108.5 . . ? H6H1 C6H H6H2 107.5 . . ? C5H C7H H7H1 109.5 . . ? C5H C7H H7H2 109.5 . . ? H7H1 C7H H7H2 109.5 . . ? C5H C7H H7H3 109.5 . . ? H7H1 C7H H7H3 109.5 . . ? H7H2 C7H H7H3 109.5 . . ? C9H C8H C10H 111.2(4) . . ? C9H C8H C2H 113.8(4) . . ? C10H C8H C2H 110.9(4) . . ? C9H C8H H8H 106.8 . . ? C10H C8H H8H 106.8 . . ? C2H C8H H8H 106.8 . . ? C8H C9H H9H1 109.5 . . ? C8H C9H H9H2 109.5 . . ? H9H1 C9H H9H2 109.5 . . ? C8H C9H H9H3 109.5 . . ? H9H1 C9H H9H3 109.5 . . ? H9H2 C9H H9H3 109.5 . . ? C8H C10H H10H 109.5 . . ? C8H C10H H10I 109.5 . . ? H10H C10H H10I 109.5 . . ? C8H C10H H10J 109.5 . . ? H10H C10H H10J 109.5 . . ? H10I C10H H10J 109.5 . . ? C1G O1G H1G 109.5 . . ? O1G C1G C6G 111.9(4) . . ? O1G C1G C2G 109.3(4) . . ? C6G C1G C2G 111.5(3) . . ? O1G C1G H1G1 108.0 . . ? C6G C1G H1G1 108.0 . . ? C2G C1G H1G1 108.0 . . ? C3G C2G C8G 114.6(4) . . ? C3G C2G C1G 109.6(4) . . ? C8G C2G C1G 113.0(4) . . ? C3G C2G H2G 106.3 . . ? C8G C2G H2G 106.3 . . ? C1G C2G H2G 106.3 . . ? C4G C3G C2G 113.4(4) . . ? C4G C3G H3G1 108.9 . . ? C2G C3G H3G1 108.9 . . ? C4G C3G H3G2 108.9 . . ? C2G C3G H3G2 108.9 . . ? H3G1 C3G H3G2 107.7 . . ? C3G C4G C5G 111.3(3) . . ? C3G C4G H4G1 109.4 . . ? C5G C4G H4G1 109.4 . . ? C3G C4G H4G2 109.4 . . ? C5G C4G H4G2 109.4 . . ? H4G1 C4G H4G2 108.0 . . ? C7G C5G C6G 112.2(4) . . ? C7G C5G C4G 111.9(4) . . ? C6G C5G C4G 108.7(4) . . ? C7G C5G H5G 107.9 . . ? C6G C5G H5G 107.9 . . ? C4G C5G H5G 107.9 . . ? C5G C6G C1G 111.6(4) . . ? C5G C6G H6G1 109.3 . . ? C1G C6G H6G1 109.3 . . ? C5G C6G H6G2 109.3 . . ? C1G C6G H6G2 109.3 . . ? H6G1 C6G H6G2 108.0 . . ? C5G C7G H7G1 109.5 . . ? C5G C7G H7G2 109.5 . . ? H7G1 C7G H7G2 109.5 . . ? C5G C7G H7G3 109.5 . . ? H7G1 C7G H7G3 109.5 . . ? H7G2 C7G H7G3 109.5 . . ? C9G C8G C10G 109.1(5) . . ? C9G C8G C2G 112.2(4) . . ? C10G C8G C2G 112.7(4) . . ? C9G C8G H8G 107.5 . . ? C10G C8G H8G 107.5 . . ? C2G C8G H8G 107.5 . . ? C8G C9G H9G1 109.5 . . ? C8G C9G H9G2 109.5 . . ? H9G1 C9G H9G2 109.5 . . ? C8G C9G H9G3 109.5 . . ? H9G1 C9G H9G3 109.5 . . ? H9G2 C9G H9G3 109.5 . . ? C8G C10G H10K 109.5 . . ? C8G C10G H10L 109.5 . . ? H10K C10G H10L 109.5 . . ? C8G C10G H10M 109.5 . . ? H10K C10G H10M 109.5 . . ? H10L C10G H10M 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 -179.6(3) . . . . ? C6 C1 C2 C3 -0.8(5) . . . . ? O1 C1 C2 C28 -3.0(5) . . . . ? C6 C1 C2 C28 175.9(3) . . . . ? C1 C2 C3 C4 1.9(5) . . . . ? C28 C2 C3 C4 -174.9(3) . . . . ? C2 C3 C4 C5 -2.9(5) . . . . ? C2 C3 C4 C29 174.8(3) . . . . ? C3 C4 C5 C6 2.9(6) . . . . ? C29 C4 C5 C6 -174.9(3) . . . . ? C4 C5 C6 C1 -1.8(5) . . . . ? C4 C5 C6 C7 177.1(3) . . . . ? O1 C1 C6 C5 179.7(3) . . . . ? C2 C1 C6 C5 0.8(5) . . . . ? O1 C1 C6 C7 0.7(5) . . . . ? C2 C1 C6 C7 -178.2(3) . . . . ? C5 C6 C7 C9 -86.5(4) . . . . ? C1 C6 C7 C9 92.5(4) . . . . ? O2 C8 C9 C10 -179.5(3) . . . . ? C13 C8 C9 C10 1.4(5) . . . . ? O2 C8 C9 C7 -2.1(5) . . . . ? C13 C8 C9 C7 178.8(3) . . . . ? C6 C7 C9 C10 87.2(4) . . . . ? C6 C7 C9 C8 -90.2(4) . . . . ? C8 C9 C10 C11 -1.0(5) . . . . ? C7 C9 C10 C11 -178.5(3) . . . . ? C9 C10 C11 C12 0.1(5) . . . . ? C9 C10 C11 C35 -179.7(3) . . . . ? C10 C11 C12 C13 0.6(5) . . . . ? C35 C11 C12 C13 -179.6(3) . . . . ? C11 C12 C13 C8 -0.2(5) . . . . ? C11 C12 C13 C14 174.6(3) . . . . ? O2 C8 C13 C12 -179.9(3) . . . . ? C9 C8 C13 C12 -0.8(5) . . . . ? O2 C8 C13 C14 5.4(5) . . . . ? C9 C8 C13 C14 -175.5(3) . . . . ? C12 C13 C14 C16 -87.6(4) . . . . ? C8 C13 C14 C16 87.0(4) . . . . ? O3 C15 C16 C17 -179.2(3) . . . . ? C20 C15 C16 C17 1.4(5) . . . . ? O3 C15 C16 C14 -2.5(5) . . . . ? C20 C15 C16 C14 178.0(3) . . . . ? C13 C14 C16 C15 -90.3(4) . . . . ? C13 C14 C16 C17 86.4(4) . . . . ? C15 C16 C17 C18 -1.1(5) . . . . ? C14 C16 C17 C18 -177.9(3) . . . . ? C16 C17 C18 C19 0.3(5) . . . . ? C16 C17 C18 C41 177.6(3) . . . . ? C17 C18 C19 C20 0.3(5) . . . . ? C41 C18 C19 C20 -177.1(3) . . . . ? C18 C19 C20 C15 0.0(5) . . . . ? C18 C19 C20 C21 177.3(3) . . . . ? O3 C15 C20 C19 179.7(3) . . . . ? C16 C15 C20 C19 -0.8(5) . . . . ? O3 C15 C20 C21 2.3(5) . . . . ? C16 C15 C20 C21 -178.2(3) . . . . ? C19 C20 C21 C23 -88.1(4) . . . . ? C15 C20 C21 C23 89.2(4) . . . . ? O4 C22 C23 C24 -178.3(3) . . . . ? C27 C22 C23 C24 0.8(5) . . . . ? O4 C22 C23 C21 -1.6(5) . . . . ? C27 C22 C23 C21 177.5(3) . . . . ? C20 C21 C23 C24 86.1(4) . . . . ? C20 C21 C23 C22 -90.6(4) . . . . ? C22 C23 C24 C25 -0.3(5) . . . . ? C21 C23 C24 C25 -177.2(3) . . . . ? C23 C24 C25 C26 -0.8(5) . . . . ? C23 C24 C25 C47 178.1(3) . . . . ? C24 C25 C26 C27 1.6(5) . . . . ? C47 C25 C26 C27 -177.3(3) . . . . ? C25 C26 C27 C22 -1.2(5) . . . . ? C25 C26 C27 C28 173.6(3) . . . . ? O4 C22 C27 C26 179.0(3) . . . . ? C23 C22 C27 C26 -0.1(5) . . . . ? O4 C22 C27 C28 4.4(5) . . . . ? C23 C22 C27 C28 -174.7(3) . . . . ? C26 C27 C28 C2 -86.0(4) . . . . ? C22 C27 C28 C2 88.5(4) . . . . ? C1 C2 C28 C27 -91.0(4) . . . . ? C3 C2 C28 C27 85.7(4) . . . . ? C3 C4 C29 O5 -167.9(4) . . . . ? C5 C4 C29 O5 9.8(6) . . . . ? C3 C4 C29 C30 10.2(6) . . . . ? C5 C4 C29 C30 -172.1(4) . . . . ? O5 C29 C30 C31 7.9(7) . . . . ? C4 C29 C30 C31 -170.2(4) . . . . ? C29 C30 C31 C32 72.3(7) . . . . ? C30 C31 C32 C33 74.4(8) . . . . ? C31 C32 C33 C34 70.7(9) . . . . ? C10 C11 C35 O6 -175.8(4) . . . . ? C12 C11 C35 O6 4.4(6) . . . . ? C10 C11 C35 C36 4.0(6) . . . . ? C12 C11 C35 C36 -175.8(3) . . . . ? O6 C35 C36 C37 -7.1(6) . . . . ? C11 C35 C36 C37 173.1(4) . . . . ? C35 C36 C37 C38 171.9(6) . . . . ? C35 C36 C37 C38B 161.8(9) . . . . ? C36 C37 C38 C39 -75.7(9) . . . . ? C38B C37 C38 C39 -46(3) . . . . ? C37 C38 C39 C40 -166.1(6) . . . . ? C38 C37 C38B C39B 43(3) . . . . ? C36 C37 C38B C39B -163.2(11) . . . . ? C17 C18 C41 O7 179.2(3) . . . . ? C19 C18 C41 O7 -3.4(5) . . . . ? C17 C18 C41 C42 1.1(5) . . . . ? C19 C18 C41 C42 178.5(3) . . . . ? O7 C41 C42 C43 6.6(6) . . . . ? C18 C41 C42 C43 -175.3(4) . . . . ? C41 C42 C43 C44 177.4(4) . . . . ? C42 C43 C44 C45 179.9(4) . . . . ? C43 C44 C45 C46 70.3(7) . . . . ? C26 C25 C47 O8 -1.1(6) . . . . ? C24 C25 C47 O8 180.0(4) . . . . ? C26 C25 C47 C48 178.3(4) . . . . ? C24 C25 C47 C48 -0.6(6) . . . . ? O8 C47 C48 C49 99.6(5) . . . . ? C25 C47 C48 C49 -79.9(5) . . . . ? C47 C48 C49 C50 -163.8(3) . . . . ? C48 C49 C50 C51 -177.5(4) . . . . ? C49 C50 C51 C52 -172.1(4) . . . . ? O1A C1A C2A C3A -179.7(3) . . . . ? C6A C1A C2A C3A -1.1(5) . . . . ? O1A C1A C2A C28A 4.7(5) . . . . ? C6A C1A C2A C28A -176.7(3) . . . . ? C1A C2A C3A C4A -0.3(5) . . . . ? C28A C2A C3A C4A 175.5(3) . . . . ? C2A C3A C4A C5A 0.6(5) . . . . ? C2A C3A C4A C29A -179.4(3) . . . . ? C3A C4A C5A C6A 0.4(5) . . . . ? C29A C4A C5A C6A -179.6(3) . . . . ? C4A C5A C6A C1A -1.6(5) . . . . ? C4A C5A C6A C7A -178.0(3) . . . . ? O1A C1A C6A C5A -179.3(3) . . . . ? C2A C1A C6A C5A 2.0(5) . . . . ? O1A C1A C6A C7A -3.0(5) . . . . ? C2A C1A C6A C7A 178.3(3) . . . . ? C5A C6A C7A C9A 86.0(4) . . . . ? C1A C6A C7A C9A -90.3(4) . . . . ? O2A C8A C9A C10A -179.9(3) . . . . ? C13A C8A C9A C10A -0.1(5) . . . . ? O2A C8A C9A C7A 3.3(5) . . . . ? C13A C8A C9A C7A -176.9(3) . . . . ? C6A C7A C9A C8A 87.9(4) . . . . ? C6A C7A C9A C10A -88.9(4) . . . . ? C8A C9A C10A C11A 0.5(5) . . . . ? C7A C9A C10A C11A 177.4(3) . . . . ? C9A C10A C11A C12A -0.3(5) . . . . ? C9A C10A C11A C35A -178.3(3) . . . . ? C10A C11A C12A C13A -0.4(5) . . . . ? C35A C11A C12A C13A 177.7(3) . . . . ? C11A C12A C13A C8A 0.8(5) . . . . ? C11A C12A C13A C14A -176.3(3) . . . . ? O2A C8A C13A C12A 179.3(3) . . . . ? C9A C8A C13A C12A -0.5(5) . . . . ? O2A C8A C13A C14A -3.6(5) . . . . ? C9A C8A C13A C14A 176.6(3) . . . . ? C12A C13A C14A C16A 88.6(4) . . . . ? C8A C13A C14A C16A -88.4(4) . . . . ? O3A C15A C16A C17A -179.5(3) . . . . ? C20A C15A C16A C17A -1.1(5) . . . . ? O3A C15A C16A C14A 2.3(5) . . . . ? C20A C15A C16A C14A -179.2(3) . . . . ? C13A C14A C16A C17A -86.9(4) . . . . ? C13A C14A C16A C15A 91.2(4) . . . . ? C15A C16A C17A C18A -0.1(5) . . . . ? C14A C16A C17A C18A 178.1(3) . . . . ? C16A C17A C18A C19A 1.0(5) . . . . ? C16A C17A C18A C41A -178.2(3) . . . . ? C17A C18A C19A C20A -0.8(5) . . . . ? C41A C18A C19A C20A 178.4(3) . . . . ? C18A C19A C20A C15A -0.3(5) . . . . ? C18A C19A C20A C21A -176.3(3) . . . . ? O3A C15A C20A C19A 179.8(3) . . . . ? C16A C15A C20A C19A 1.3(5) . . . . ? O3A C15A C20A C21A -4.2(5) . . . . ? C16A C15A C20A C21A 177.3(3) . . . . ? C19A C20A C21A C23A 88.6(4) . . . . ? C15A C20A C21A C23A -87.3(4) . . . . ? O4A C22A C23A C24A 177.7(3) . . . . ? C27A C22A C23A C24A -1.7(5) . . . . ? O4A C22A C23A C21A 2.0(5) . . . . ? C27A C22A C23A C21A -177.4(3) . . . . ? C20A C21A C23A C24A -85.1(4) . . . . ? C20A C21A C23A C22A 90.6(4) . . . . ? C22A C23A C24A C25A 1.2(5) . . . . ? C21A C23A C24A C25A 177.1(3) . . . . ? C23A C24A C25A C26A 0.4(6) . . . . ? C23A C24A C25A C47A -177.5(3) . . . . ? C24A C25A C26A C27A -1.7(6) . . . . ? C47A C25A C26A C27A 176.3(3) . . . . ? C25A C26A C27A C22A 1.3(5) . . . . ? C25A C26A C27A C28A -173.7(3) . . . . ? O4A C22A C27A C26A -178.9(3) . . . . ? C23A C22A C27A C26A 0.5(5) . . . . ? O4A C22A C27A C28A -4.0(5) . . . . ? C23A C22A C27A C28A 175.4(3) . . . . ? C3A C2A C28A C27A -85.9(4) . . . . ? C1A C2A C28A C27A 89.7(4) . . . . ? C26A C27A C28A C2A 85.5(4) . . . . ? C22A C27A C28A C2A -89.3(4) . . . . ? C3A C4A C29A O5A -177.2(3) . . . . ? C5A C4A C29A O5A 2.8(5) . . . . ? C3A C4A C29A C30A 2.3(5) . . . . ? C5A C4A C29A C30A -177.6(3) . . . . ? O5A C29A C30A C31A -107.2(5) . . . . ? C4A C29A C30A C31A 73.3(5) . . . . ? C29A C30A C31A C32A 65.4(5) . . . . ? C30A C31A C32A C33A -176.0(4) . . . . ? C31A C32A C33A C34A -177.4(5) . . . . ? C10A C11A C35A O6A -177.5(4) . . . . ? C12A C11A C35A O6A 4.4(5) . . . . ? C10A C11A C35A C36A 4.1(5) . . . . ? C12A C11A C35A C36A -174.0(3) . . . . ? O6A C35A C36A C37A -2.3(6) . . . . ? C11A C35A C36A C37A 176.1(4) . . . . ? C35A C36A C37A C38A -162.7(7) . . . . ? C36A C37A C38A C39A 166.7(10) . . . . ? C37A C38A C39A C40A 178(2) . . . . ? C19A C18A C41A O7A -12.0(5) . . . . ? C17A C18A C41A O7A 167.2(3) . . . . ? C19A C18A C41A C42A 168.5(3) . . . . ? C17A C18A C41A C42A -12.3(5) . . . . ? O7A C41A C42A C43A 6.3(5) . . . . ? C18A C41A C42A C43A -174.2(3) . . . . ? C41A C42A C43A C44A -176.3(3) . . . . ? C42A C43A C44A C45A -170.8(4) . . . . ? C43A C44A C45A C46A 179.4(4) . . . . ? C24A C25A C47A O8A -174.9(4) . . . . ? C26A C25A C47A O8A 7.1(6) . . . . ? C24A C25A C47A C48A 10.9(7) . . . . ? C26A C25A C47A C48A -167.1(5) . . . . ? O8A C47A C48A C49A -7.4(10) . . . . ? C25A C47A C48A C49A 166.8(7) . . . . ? C47A C48A C49A C50A -170.9(6) . . . . ? C48A C49A C50A C51A 77.2(11) . . . . ? C49A C50A C51A C52A 163.2(7) . . . . ? O1H C1H C2H C3H -175.2(4) . . . . ? C6H C1H C2H C3H -56.7(5) . . . . ? O1H C1H C2H C8H 58.0(5) . . . . ? C6H C1H C2H C8H 176.6(4) . . . . ? C1H C2H C3H C4H 58.7(5) . . . . ? C8H C2H C3H C4H -175.1(4) . . . . ? C2H C3H C4H C5H -57.7(6) . . . . ? C3H C4H C5H C6H 52.6(6) . . . . ? C3H C4H C5H C7H 176.5(5) . . . . ? C7H C5H C6H C1H -176.3(5) . . . . ? C4H C5H C6H C1H -52.4(6) . . . . ? O1H C1H C6H C5H 178.0(4) . . . . ? C2H C1H C6H C5H 55.0(6) . . . . ? C3H C2H C8H C9H -57.8(5) . . . . ? C1H C2H C8H C9H 67.0(5) . . . . ? C3H C2H C8H C10H 68.5(5) . . . . ? C1H C2H C8H C10H -166.6(4) . . . . ? O1G C1G C2G C3G -177.5(4) . . . . ? C6G C1G C2G C3G -53.3(5) . . . . ? O1G C1G C2G C8G 53.3(5) . . . . ? C6G C1G C2G C8G 177.5(4) . . . . ? C8G C2G C3G C4G -178.7(4) . . . . ? C1G C2G C3G C4G 53.0(5) . . . . ? C2G C3G C4G C5G -55.9(5) . . . . ? C3G C4G C5G C7G -178.7(4) . . . . ? C3G C4G C5G C6G 56.8(5) . . . . ? C7G C5G C6G C1G 177.2(4) . . . . ? C4G C5G C6G C1G -58.4(5) . . . . ? O1G C1G C6G C5G -179.2(3) . . . . ? C2G C1G C6G C5G 58.0(5) . . . . ? C3G C2G C8G C9G 66.7(6) . . . . ? C1G C2G C8G C9G -166.8(5) . . . . ? C3G C2G C8G C10G -57.0(6) . . . . ? C1G C2G C8G C10G 69.5(6) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C14 H14B O8A 0.99 2.60 3.473(5) 146.8 2_556 C17 H17 O8A 0.95 2.48 3.339(5) 149.9 2_556 C3 H3B O6A 0.95 2.39 3.314(5) 163.3 2_655 C24 H24 O5A 0.95 2.46 3.337(4) 152.6 2_656 C21 H21B O5A 0.99 2.65 3.501(5) 144.3 2_656 C17A H17A O8 0.95 2.42 3.306(5) 154.7 2_645 C10A H10A O7 0.95 2.50 3.354(4) 149.7 2_646 C7A H7C O7 0.99 2.54 3.415(5) 147.8 2_646 C3A H3C O6 0.95 2.41 3.313(5) 157.6 2_546 C21A H21C O5 0.99 2.61 3.495(5) 149.4 2_545 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.40 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.547 _refine_diff_density_min -0.342 _refine_diff_density_rms 0.051 # Attachment '- 2a.cif' data_togr91fina _database_code_depnum_ccdc_archive 'CCDC 780765' #TrackingRef '- 2a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60 H80 O8, C10 H18 O' _chemical_formula_sum 'C70 H98 O9' _chemical_formula_weight 1083.48 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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 15.6509(4) _cell_length_b 25.0523(6) _cell_length_c 15.9443(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.258(1) _cell_angle_gamma 90.00 _cell_volume 6251.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 9707 _cell_measurement_theta_min 1.99 _cell_measurement_theta_max 28.87 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.58 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.151 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2360 _exptl_absorpt_coefficient_mu 0.074 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.9383 _exptl_absorpt_correction_T_max 0.9926 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1% _diffrn_reflns_number 112683 _diffrn_reflns_av_R_equivalents 0.0344 _diffrn_reflns_av_sigmaI/netI 0.0277 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 27.40 _reflns_number_total 14540 _reflns_number_gt 10453 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kappa APEX 2 (Bruker AXS, 2004)' _computing_cell_refinement 'SAINT-NT (Sheldrick, 2008)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia)' _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+2.1436P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_number_reflns 14540 _refine_ls_number_parameters 1446 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0758 _refine_ls_R_factor_gt 0.0433 _refine_ls_wR_factor_ref 0.1485 _refine_ls_wR_factor_gt 0.1126 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.5996(2) 0.17936(14) 0.5730(2) 0.0235(9) Uani 1 1 d . . . H1A H 0.5503 0.1781 0.5519 0.035 Uiso 1 1 calc R . . O2A O 0.4480(2) 0.18377(15) 0.4879(2) 0.0236(9) Uani 1 1 d . . . H2A H 0.4581 0.1802 0.4365 0.035 Uiso 1 1 calc R . . O3A O 0.5301(2) 0.18802(15) 0.3401(2) 0.0228(9) Uani 1 1 d . . . H3A H 0.5811 0.1834 0.3548 0.034 Uiso 1 1 calc R . . O4A O 0.6789(2) 0.18722(15) 0.4254(2) 0.0238(9) Uani 1 1 d . . . H4A H 0.6596 0.1846 0.4743 0.036 Uiso 1 1 calc R . . O5A O 0.7168(2) 0.38923(17) 0.7634(2) 0.0350(10) Uani 1 1 d . . . O6A O 0.2589(2) 0.39057(18) 0.6206(2) 0.0331(10) Uani 1 1 d . . . O7A O 0.4161(2) 0.40550(16) 0.1697(2) 0.0282(9) Uani 1 1 d . . . O8A O 0.8822(2) 0.39429(16) 0.3214(2) 0.0276(9) Uani 1 1 d . . . C1A C 0.6082(3) 0.2254(2) 0.6192(3) 0.0195(12) Uani 1 1 d . . . C2A C 0.6911(3) 0.2485(2) 0.6238(3) 0.0198(11) Uani 1 1 d . . . C3A C 0.7009(3) 0.2951(2) 0.6694(3) 0.0201(12) Uani 1 1 d . . . H3A2 H 0.7557 0.3113 0.6731 0.024 Uiso 1 1 calc R . . C4A C 0.6320(3) 0.3186(2) 0.7101(3) 0.0197(12) Uani 1 1 d . . . C5A C 0.5512(3) 0.2948(2) 0.7052(3) 0.0196(12) Uani 1 1 d . . . H5A H 0.5043 0.3109 0.7331 0.024 Uiso 1 1 calc R . . C6A C 0.5387(3) 0.2480(2) 0.6602(3) 0.0194(11) Uani 1 1 d . . . C7A C 0.4485(3) 0.2247(2) 0.6533(3) 0.0213(12) Uani 1 1 d . . . H7C H 0.4523 0.1857 0.6433 0.026 Uiso 1 1 calc R . . H7D H 0.4181 0.2302 0.7069 0.026 Uiso 1 1 calc R . . C8A C 0.4016(3) 0.2300(2) 0.5006(3) 0.0201(11) Uani 1 1 d . . . C9A C 0.3980(3) 0.2504(2) 0.5826(3) 0.0195(11) Uani 1 1 d . . . C10A C 0.3522(3) 0.2965(2) 0.5959(3) 0.0229(13) Uani 1 1 d . . . H10A H 0.3482 0.3102 0.6512 0.027 Uiso 1 1 calc R . . C11A C 0.3115(3) 0.3236(2) 0.5307(3) 0.0199(12) Uani 1 1 d . . . C12A C 0.3154(3) 0.3018(2) 0.4498(3) 0.0200(12) Uani 1 1 d . . . H12A H 0.2871 0.3195 0.4050 0.024 Uiso 1 1 calc R . . C13A C 0.3596(3) 0.2549(2) 0.4336(3) 0.0192(11) Uani 1 1 d . . . C14A C 0.3654(3) 0.2347(2) 0.3437(3) 0.0208(12) Uani 1 1 d . . . H14C H 0.3114 0.2430 0.3138 0.025 Uiso 1 1 calc R . . H14D H 0.3725 0.1954 0.3441 0.025 Uiso 1 1 calc R . . C15A C 0.5224(3) 0.2366(2) 0.3002(3) 0.0184(11) Uani 1 1 d . . . C16A C 0.4399(3) 0.2601(2) 0.2973(3) 0.0195(12) Uani 1 1 d . . . C17A C 0.4307(3) 0.3078(2) 0.2554(3) 0.0215(12) Uani 1 1 d . . . H17A H 0.3757 0.3237 0.2515 0.026 Uiso 1 1 calc R . . C18A C 0.5004(3) 0.3335(2) 0.2186(3) 0.0208(12) Uani 1 1 d . . . C19A C 0.5808(3) 0.3097(2) 0.2232(3) 0.0195(12) Uani 1 1 d . . . H19A H 0.6285 0.3272 0.1988 0.023 Uiso 1 1 calc R . . C20A C 0.5924(3) 0.2606(2) 0.2630(3) 0.0175(11) Uani 1 1 d . . . C21A C 0.6818(3) 0.2366(2) 0.2665(3) 0.0184(11) Uani 1 1 d . . . H21C H 0.6772 0.1973 0.2705 0.022 Uiso 1 1 calc R . . H21D H 0.7122 0.2452 0.2139 0.022 Uiso 1 1 calc R . . C22A C 0.7284(3) 0.2322(2) 0.4195(3) 0.0190(12) Uani 1 1 d . . . C23A C 0.7338(3) 0.2573(2) 0.3406(3) 0.0174(11) Uani 1 1 d . . . C24A C 0.7849(3) 0.3017(2) 0.3326(3) 0.0194(12) Uani 1 1 d . . . H24A H 0.7895 0.3186 0.2794 0.023 Uiso 1 1 calc R . . C25A C 0.8302(3) 0.3227(2) 0.4012(3) 0.0191(12) Uani 1 1 d . . . C26A C 0.8232(3) 0.2960(2) 0.4787(3) 0.0200(12) Uani 1 1 d . . . H26A H 0.8543 0.3093 0.5255 0.024 Uiso 1 1 calc R . . C27A C 0.7734(3) 0.2516(2) 0.4889(3) 0.0185(11) Uani 1 1 d . . . C28A C 0.7657(3) 0.2251(2) 0.5750(3) 0.0195(12) Uani 1 1 d . . . H28C H 0.7571 0.1863 0.5678 0.023 Uiso 1 1 calc R . . H28D H 0.8193 0.2306 0.6070 0.023 Uiso 1 1 calc R . . C29A C 0.6456(3) 0.3702(2) 0.7561(3) 0.0246(13) Uani 1 1 d . . . C30A C 0.5688(4) 0.3969(3) 0.7951(4) 0.0318(14) Uani 1 1 d . . . H30C H 0.5506 0.3756 0.8442 0.038 Uiso 1 1 calc R . . H30D H 0.5213 0.3966 0.7539 0.038 Uiso 1 1 calc R . . C31A C 0.5838(4) 0.4545(2) 0.8235(4) 0.0369(16) Uani 1 1 d . . . H31C H 0.6365 0.4557 0.8581 0.044 Uiso 1 1 calc R . . H31D H 0.5356 0.4656 0.8595 0.044 Uiso 1 1 calc R . . C32A C 0.5926(4) 0.4947(3) 0.7517(4) 0.0380(15) Uani 1 1 d . . . H32C H 0.6037 0.5305 0.7759 0.046 Uiso 1 1 calc R . . H32D H 0.6427 0.4848 0.7175 0.046 Uiso 1 1 calc R . . C33A C 0.5142(4) 0.4982(3) 0.6943(4) 0.0355(15) Uani 1 1 d . . . H33C H 0.5109 0.4655 0.6596 0.043 Uiso 1 1 calc R . . H33D H 0.4621 0.4998 0.7292 0.043 Uiso 1 1 calc R . . C34A C 0.5167(4) 0.5467(3) 0.6372(4) 0.0405(17) Uani 1 1 d . . . H34C H 0.5734 0.5481 0.6100 0.049 Uiso 1 1 calc R . . H34D H 0.5113 0.5791 0.6723 0.049 Uiso 1 1 calc R . . C35A C 0.4477(4) 0.5486(3) 0.5686(4) 0.0466(18) Uani 1 1 d . . . H35C H 0.4553 0.5816 0.5354 0.056 Uiso 1 1 calc R . . H35D H 0.4559 0.5179 0.5304 0.056 Uiso 1 1 calc R . . C36A C 0.3571(4) 0.5472(3) 0.6022(4) 0.053(2) Uani 1 1 d . . . H36D H 0.3472 0.5131 0.6307 0.079 Uiso 1 1 calc R . . H36E H 0.3165 0.5510 0.5555 0.079 Uiso 1 1 calc R . . H36F H 0.3490 0.5765 0.6420 0.079 Uiso 1 1 calc R . . C37A C 0.2670(3) 0.3746(2) 0.5478(3) 0.0233(13) Uani 1 1 d . . . C38A C 0.2358(3) 0.4096(2) 0.4767(3) 0.0272(13) Uani 1 1 d . . . H38C H 0.1967 0.4371 0.4989 0.033 Uiso 1 1 calc R . . H38D H 0.2035 0.3876 0.4358 0.033 Uiso 1 1 calc R . . C39A C 0.3110(4) 0.4367(2) 0.4323(4) 0.0301(14) Uani 1 1 d . . . H39C H 0.3524 0.4491 0.4751 0.036 Uiso 1 1 calc R . . H39D H 0.3403 0.4100 0.3968 0.036 Uiso 1 1 calc R . . C40A C 0.2849(3) 0.4838(2) 0.3779(3) 0.0294(14) Uani 1 1 d . . . H40C H 0.2555 0.5107 0.4130 0.035 Uiso 1 1 calc R . . H40D H 0.2442 0.4716 0.3343 0.035 Uiso 1 1 calc R . . C41A C 0.3627(4) 0.5096(3) 0.3359(4) 0.0361(15) Uani 1 1 d . . . H41C H 0.4055 0.5183 0.3797 0.043 Uiso 1 1 calc R . . H41D H 0.3889 0.4832 0.2976 0.043 Uiso 1 1 calc R . . C42A C 0.3425(4) 0.5600(2) 0.2865(4) 0.0330(15) Uani 1 1 d . . . H42C H 0.3125 0.5856 0.3233 0.040 Uiso 1 1 calc R . . H42D H 0.3038 0.5510 0.2393 0.040 Uiso 1 1 calc R . . C43A C 0.4229(5) 0.5862(3) 0.2521(4) 0.0429(17) Uani 1 1 d . . . H43C H 0.4591 0.5978 0.2998 0.051 Uiso 1 1 calc R . . H43D H 0.4555 0.5592 0.2200 0.051 Uiso 1 1 calc R . . C44A C 0.4062(5) 0.6339(3) 0.1958(4) 0.051(2) Uani 1 1 d . . . H44D H 0.3720 0.6226 0.1473 0.077 Uiso 1 1 calc R . . H44E H 0.4607 0.6486 0.1765 0.077 Uiso 1 1 calc R . . H44F H 0.3750 0.6612 0.2272 0.077 Uiso 1 1 calc R . . C45A C 0.4871(3) 0.3857(2) 0.1743(3) 0.0204(12) Uani 1 1 d . . . C46A C 0.5633(3) 0.4122(2) 0.1331(3) 0.0232(12) Uani 1 1 d . . . H46C H 0.6085 0.4176 0.1759 0.028 Uiso 1 1 calc R . . H46D H 0.5863 0.3878 0.0898 0.028 Uiso 1 1 calc R . . C47A C 0.5427(3) 0.4655(2) 0.0926(3) 0.0250(12) Uani 1 1 d . . . H47C H 0.5183 0.4897 0.1353 0.030 Uiso 1 1 calc R . . H47D H 0.4990 0.4601 0.0483 0.030 Uiso 1 1 calc R . . C48A C 0.6214(3) 0.4916(2) 0.0542(3) 0.0271(13) Uani 1 1 d . . . H48C H 0.6471 0.4668 0.0132 0.033 Uiso 1 1 calc R . . H48D H 0.6641 0.4982 0.0990 0.033 Uiso 1 1 calc R . . C49A C 0.6005(4) 0.5448(2) 0.0100(3) 0.0290(13) Uani 1 1 d . . . H49C H 0.5522 0.5390 -0.0292 0.035 Uiso 1 1 calc R . . H49D H 0.5820 0.5711 0.0526 0.035 Uiso 1 1 calc R . . C50A C 0.6753(3) 0.5680(2) -0.0384(4) 0.0309(14) Uani 1 1 d . . . H50C H 0.7231 0.5749 0.0010 0.037 Uiso 1 1 calc R . . H50D H 0.6950 0.5414 -0.0800 0.037 Uiso 1 1 calc R . . C51A C 0.6529(4) 0.6194(3) -0.0836(4) 0.0386(16) Uani 1 1 d . . . H51C H 0.6337 0.6461 -0.0420 0.046 Uiso 1 1 calc R . . H51D H 0.6047 0.6125 -0.1226 0.046 Uiso 1 1 calc R . . C52A C 0.7281(5) 0.6425(3) -0.1333(4) 0.058(2) Uani 1 1 d . . . H52D H 0.7767 0.6483 -0.0954 0.087 Uiso 1 1 calc R . . H52E H 0.7111 0.6765 -0.1586 0.087 Uiso 1 1 calc R . . H52F H 0.7445 0.6174 -0.1775 0.087 Uiso 1 1 calc R . . C53A C 0.8805(3) 0.3720(2) 0.3895(3) 0.0196(12) Uani 1 1 d . . . C54A C 0.9288(3) 0.3944(2) 0.4643(3) 0.0239(12) Uani 1 1 d . . . H54C H 0.9725 0.3682 0.4824 0.029 Uiso 1 1 calc R . . H54D H 0.8884 0.3993 0.5114 0.029 Uiso 1 1 calc R . . C55A C 0.9726(4) 0.4478(2) 0.4463(3) 0.0269(13) Uani 1 1 d . . . H55C H 1.0186 0.4421 0.4047 0.032 Uiso 1 1 calc R . . H55D H 0.9305 0.4727 0.4215 0.032 Uiso 1 1 calc R . . C56A C 1.0105(3) 0.4725(2) 0.5247(3) 0.0244(12) Uani 1 1 d . . . H56C H 1.0537 0.4479 0.5485 0.029 Uiso 1 1 calc R . . H56D H 0.9648 0.4770 0.5668 0.029 Uiso 1 1 calc R . . C57A C 1.0522(3) 0.5266(2) 0.5083(3) 0.0242(13) Uani 1 1 d . . . H57C H 1.0099 0.5508 0.4819 0.029 Uiso 1 1 calc R . . H57D H 1.1000 0.5219 0.4684 0.029 Uiso 1 1 calc R . . C58A C 1.0862(4) 0.5523(2) 0.5888(3) 0.0268(13) Uani 1 1 d . . . H58C H 1.0407 0.5512 0.6317 0.032 Uiso 1 1 calc R . . H58D H 1.1347 0.5307 0.6100 0.032 Uiso 1 1 calc R . . C59A C 1.1157(4) 0.6097(3) 0.5783(4) 0.0321(14) Uani 1 1 d . . . H59C H 1.0702 0.6306 0.5502 0.038 Uiso 1 1 calc R . . H59D H 1.1670 0.6106 0.5422 0.038 Uiso 1 1 calc R . . C60A C 1.1366(5) 0.6347(3) 0.6631(4) 0.0501(19) Uani 1 1 d . . . H60D H 1.0882 0.6298 0.7011 0.075 Uiso 1 1 calc R . . H60E H 1.1477 0.6729 0.6558 0.075 Uiso 1 1 calc R . . H60F H 1.1874 0.6174 0.6870 0.075 Uiso 1 1 calc R . . O1 O 0.9005(2) 1.04311(15) -0.0735(2) 0.0243(9) Uani 1 1 d . . . H1 H 0.9521 1.0465 -0.0595 0.036 Uiso 1 1 calc R . . O2 O 1.0518(2) 1.03907(15) 0.0111(2) 0.0244(9) Uani 1 1 d . . . H2 H 1.0315 1.0391 0.0598 0.037 Uiso 1 1 calc R . . O3 O 0.9696(2) 1.03508(15) 0.1593(2) 0.0244(9) Uani 1 1 d . . . H3 H 0.9202 1.0372 0.1387 0.037 Uiso 1 1 calc R . . O4 O 0.8215(2) 1.03540(15) 0.0742(2) 0.0240(9) Uani 1 1 d . . . H4 H 0.8335 1.0412 0.0237 0.036 Uiso 1 1 calc R . . O5 O 0.7836(2) 0.83399(18) -0.2665(2) 0.0360(10) Uani 1 1 d . . . O6 O 1.2393(2) 0.83162(18) -0.1193(2) 0.0341(10) Uani 1 1 d . . . O7 O 1.0833(2) 0.81814(17) 0.3317(2) 0.0325(10) Uani 1 1 d . . . O8 O 0.6204(2) 0.82713(16) 0.1787(2) 0.0260(9) Uani 1 1 d . . . C1 C 0.8904(3) 0.9969(2) -0.1202(3) 0.0183(11) Uani 1 1 d . . . C2 C 0.8098(3) 0.9743(2) -0.1248(3) 0.0185(11) Uani 1 1 d . . . C3 C 0.7991(3) 0.9277(2) -0.1712(3) 0.0193(12) Uani 1 1 d . . . H3A1 H 0.7440 0.9120 -0.1755 0.023 Uiso 1 1 calc R . . C4 C 0.8688(3) 0.9035(2) -0.2118(3) 0.0210(12) Uani 1 1 d . . . C5 C 0.9483(3) 0.9281(2) -0.2069(3) 0.0202(12) Uani 1 1 d . . . H5 H 0.9952 0.9126 -0.2356 0.024 Uiso 1 1 calc R . . C6 C 0.9610(3) 0.9746(2) -0.1613(3) 0.0185(11) Uani 1 1 d . . . C7 C 1.0505(3) 0.9977(2) -0.1549(3) 0.0197(12) Uani 1 1 d . . . H7A H 1.0468 1.0367 -0.1459 0.024 Uiso 1 1 calc R . . H7B H 1.0810 0.9915 -0.2083 0.024 Uiso 1 1 calc R . . C8 C 1.0978(3) 0.9930(2) -0.0011(3) 0.0180(11) Uani 1 1 d . . . C9 C 1.1010(3) 0.9724(2) -0.0830(3) 0.0189(11) Uani 1 1 d . . . C10 C 1.1467(3) 0.9257(2) -0.0971(3) 0.0184(12) Uani 1 1 d . . . H10 H 1.1501 0.9114 -0.1521 0.022 Uiso 1 1 calc R . . C11 C 1.1878(3) 0.8994(2) -0.0302(3) 0.0216(12) Uani 1 1 d . . . C12 C 1.1835(3) 0.9209(2) 0.0503(3) 0.0200(12) Uani 1 1 d . . . H12 H 1.2115 0.9030 0.0952 0.024 Uiso 1 1 calc R . . C13 C 1.1396(3) 0.9679(2) 0.0664(3) 0.0200(11) Uani 1 1 d . . . C14 C 1.1347(3) 0.9886(2) 0.1566(3) 0.0214(12) Uani 1 1 d . . . H14A H 1.1884 0.9798 0.1866 0.026 Uiso 1 1 calc R . . H14B H 1.1284 1.0279 0.1560 0.026 Uiso 1 1 calc R . . C15 C 0.9790(3) 0.9865(2) 0.1997(3) 0.0200(12) Uani 1 1 d . . . C16 C 1.0592(3) 0.9637(2) 0.2026(3) 0.0186(12) Uani 1 1 d . . . C17 C 1.0698(3) 0.9153(2) 0.2447(3) 0.0192(12) Uani 1 1 d . . . H17 H 1.1249 0.8995 0.2482 0.023 Uiso 1 1 calc R . . C18 C 0.9995(3) 0.8897(2) 0.2820(3) 0.0183(11) Uani 1 1 d . . . C19 C 0.9195(3) 0.9137(2) 0.2762(3) 0.0191(12) Uani 1 1 d . . . H19 H 0.8717 0.8962 0.3005 0.023 Uiso 1 1 calc R . . C20 C 0.9070(3) 0.9621(2) 0.2364(3) 0.0185(11) Uani 1 1 d . . . C21 C 0.8181(3) 0.9864(2) 0.2330(3) 0.0198(11) Uani 1 1 d . . . H21A H 0.7875 0.9777 0.2854 0.024 Uiso 1 1 calc R . . H21B H 0.8230 1.0257 0.2292 0.024 Uiso 1 1 calc R . . C22 C 0.7714(3) 0.9901(2) 0.0800(3) 0.0187(11) Uani 1 1 d . . . C23 C 0.7670(3) 0.9659(2) 0.1589(3) 0.0188(11) Uani 1 1 d . . . C24 C 0.7159(3) 0.9208(2) 0.1678(3) 0.0187(11) Uani 1 1 d . . . H24 H 0.7117 0.9038 0.2209 0.022 Uiso 1 1 calc R . . C25 C 0.6708(3) 0.9004(2) 0.0989(3) 0.0182(11) Uani 1 1 d . . . C26 C 0.6766(3) 0.9250(2) 0.0211(3) 0.0176(11) Uani 1 1 d . . . H26 H 0.6463 0.9106 -0.0255 0.021 Uiso 1 1 calc R . . C27 C 0.7267(3) 0.9710(2) 0.0105(3) 0.0189(11) Uani 1 1 d . . . C28 C 0.7339(3) 0.9963(2) -0.0762(3) 0.0200(12) Uani 1 1 d . . . H28A H 0.6807 0.9893 -0.1082 0.024 Uiso 1 1 calc R . . H28B H 0.7402 1.0354 -0.0700 0.024 Uiso 1 1 calc R . . C29 C 0.8545(3) 0.8527(2) -0.2588(3) 0.0238(13) Uani 1 1 d . . . C30 C 0.9316(3) 0.8257(3) -0.2982(4) 0.0298(14) Uani 1 1 d . . . H30A H 0.9496 0.8467 -0.3476 0.036 Uiso 1 1 calc R . . H30B H 0.9793 0.8261 -0.2572 0.036 Uiso 1 1 calc R . . C31 C 0.9159(4) 0.7685(2) -0.3254(4) 0.0357(16) Uani 1 1 d . . . H31A H 0.9634 0.7572 -0.3621 0.043 Uiso 1 1 calc R . . H31B H 0.8627 0.7673 -0.3591 0.043 Uiso 1 1 calc R . . C32 C 0.9082(4) 0.7289(3) -0.2536(4) 0.0373(15) Uani 1 1 d . . . H32A H 0.8968 0.6932 -0.2776 0.045 Uiso 1 1 calc R . . H32B H 0.8581 0.7389 -0.2194 0.045 Uiso 1 1 calc R . . C33 C 0.9863(4) 0.7248(3) -0.1954(4) 0.0390(16) Uani 1 1 d . . . H33A H 1.0385 0.7224 -0.2300 0.047 Uiso 1 1 calc R . . H33B H 0.9903 0.7578 -0.1614 0.047 Uiso 1 1 calc R . . C34 C 0.9828(4) 0.6766(3) -0.1367(4) 0.0427(17) Uani 1 1 d . . . H34A H 0.9259 0.6757 -0.1099 0.051 Uiso 1 1 calc R . . H34B H 0.9885 0.6437 -0.1707 0.051 Uiso 1 1 calc R . . C35 C 1.0508(4) 0.6758(3) -0.0681(4) 0.0479(18) Uani 1 1 d . . . H35A H 1.0430 0.7075 -0.0320 0.058 Uiso 1 1 calc R . . H35B H 1.0419 0.6438 -0.0328 0.058 Uiso 1 1 calc R . . C36 C 1.1408(4) 0.6754(3) -0.0998(5) 0.055(2) Uani 1 1 d . . . H36A H 1.1491 0.6444 -0.1364 0.083 Uiso 1 1 calc R . . H36B H 1.1805 0.6733 -0.0522 0.083 Uiso 1 1 calc R . . H36C H 1.1516 0.7082 -0.1315 0.083 Uiso 1 1 calc R . . C37 C 1.2316(3) 0.8477(2) -0.0479(3) 0.0238(13) Uani 1 1 d . . . C38 C 1.2622(3) 0.8134(2) 0.0249(3) 0.0272(13) Uani 1 1 d . . . H38A H 1.2943 0.8359 0.0652 0.033 Uiso 1 1 calc R . . H38B H 1.3013 0.7855 0.0037 0.033 Uiso 1 1 calc R . . C39 C 1.1867(4) 0.7870(3) 0.0697(4) 0.0317(14) Uani 1 1 d . . . H39A H 1.1585 0.8138 0.1057 0.038 Uiso 1 1 calc R . . H39B H 1.1445 0.7751 0.0272 0.038 Uiso 1 1 calc R . . C40 C 1.2123(3) 0.7393(2) 0.1235(3) 0.0305(14) Uani 1 1 d . . . H40A H 1.2409 0.7124 0.0879 0.037 Uiso 1 1 calc R . . H40B H 1.2537 0.7511 0.1668 0.037 Uiso 1 1 calc R . . C41 C 1.1361(4) 0.7138(3) 0.1659(4) 0.0359(16) Uani 1 1 d . . . H41A H 1.0926 0.7056 0.1226 0.043 Uiso 1 1 calc R . . H41B H 1.1108 0.7402 0.2049 0.043 Uiso 1 1 calc R . . C42 C 1.1555(4) 0.6630(2) 0.2148(3) 0.0329(15) Uani 1 1 d . . . H42A H 1.1951 0.6714 0.2615 0.039 Uiso 1 1 calc R . . H42B H 1.1844 0.6372 0.1773 0.039 Uiso 1 1 calc R . . C43 C 1.0750(4) 0.6374(3) 0.2499(4) 0.0449(18) Uani 1 1 d . . . H43A H 1.0441 0.6641 0.2840 0.054 Uiso 1 1 calc R . . H43B H 1.0372 0.6269 0.2028 0.054 Uiso 1 1 calc R . . C44 C 1.0936(5) 0.5887(3) 0.3036(4) 0.0507(19) Uani 1 1 d . . . H44A H 1.1303 0.5640 0.2725 0.076 Uiso 1 1 calc R . . H44B H 1.0398 0.5708 0.3177 0.076 Uiso 1 1 calc R . . H44C H 1.1227 0.5998 0.3553 0.076 Uiso 1 1 calc R . . C45 C 1.0126(3) 0.8384(2) 0.3264(3) 0.0218(12) Uani 1 1 d . . . C46 C 0.9357(3) 0.8108(2) 0.3646(3) 0.0235(12) Uani 1 1 d . . . H46A H 0.8922 0.8053 0.3201 0.028 Uiso 1 1 calc R . . H46B H 0.9105 0.8347 0.4073 0.028 Uiso 1 1 calc R . . C47 C 0.9556(3) 0.7572(2) 0.4052(3) 0.0279(13) Uani 1 1 d . . . H47A H 0.9989 0.7626 0.4499 0.034 Uiso 1 1 calc R . . H47B H 0.9807 0.7332 0.3626 0.034 Uiso 1 1 calc R . . C48 C 0.8775(3) 0.7304(2) 0.4429(3) 0.0283(13) Uani 1 1 d . . . H48A H 0.8504 0.7552 0.4830 0.034 Uiso 1 1 calc R . . H48B H 0.8357 0.7230 0.3976 0.034 Uiso 1 1 calc R . . C49 C 0.8982(3) 0.6790(2) 0.4874(4) 0.0301(14) Uani 1 1 d . . . H49A H 0.9464 0.6856 0.5266 0.036 Uiso 1 1 calc R . . H49B H 0.9178 0.6526 0.4454 0.036 Uiso 1 1 calc R . . C50 C 0.8244(3) 0.6546(2) 0.5366(4) 0.0290(14) Uani 1 1 d . . . H50A H 0.8035 0.6812 0.5776 0.035 Uiso 1 1 calc R . . H50B H 0.7769 0.6467 0.4973 0.035 Uiso 1 1 calc R . . C51 C 0.8479(4) 0.6036(3) 0.5834(4) 0.0363(15) Uani 1 1 d . . . H51A H 0.8681 0.5767 0.5425 0.044 Uiso 1 1 calc R . . H51B H 0.8957 0.6113 0.6225 0.044 Uiso 1 1 calc R . . C52 C 0.7745(4) 0.5805(3) 0.6323(4) 0.054(2) Uani 1 1 d . . . H52A H 0.7544 0.6069 0.6731 0.081 Uiso 1 1 calc R . . H52B H 0.7936 0.5483 0.6619 0.081 Uiso 1 1 calc R . . H52C H 0.7278 0.5714 0.5938 0.081 Uiso 1 1 calc R . . C53 C 0.6196(3) 0.8502(2) 0.1112(3) 0.0211(12) Uani 1 1 d . . . C54 C 0.5672(3) 0.8290(2) 0.0391(3) 0.0240(12) Uani 1 1 d . . . H54A H 0.6050 0.8241 -0.0098 0.029 Uiso 1 1 calc R . . H54B H 0.5237 0.8560 0.0237 0.029 Uiso 1 1 calc R . . C55 C 0.5223(3) 0.7766(2) 0.0572(3) 0.0241(12) Uani 1 1 d . . . H55A H 0.4752 0.7829 0.0972 0.029 Uiso 1 1 calc R . . H55B H 0.5633 0.7516 0.0839 0.029 Uiso 1 1 calc R . . C56 C 0.4864(3) 0.7512(2) -0.0226(3) 0.0244(12) Uani 1 1 d . . . H56A H 0.4432 0.7754 -0.0474 0.029 Uiso 1 1 calc R . . H56B H 0.5331 0.7470 -0.0637 0.029 Uiso 1 1 calc R . . C57 C 0.4453(3) 0.6968(2) -0.0071(3) 0.0249(13) Uani 1 1 d . . . H57A H 0.4879 0.6728 0.0194 0.030 Uiso 1 1 calc R . . H57B H 0.3973 0.7011 0.0326 0.030 Uiso 1 1 calc R . . C58 C 0.4123(4) 0.6710(2) -0.0870(3) 0.0301(14) Uani 1 1 d . . . H58A H 0.4581 0.6724 -0.1296 0.036 Uiso 1 1 calc R . . H58B H 0.3638 0.6924 -0.1084 0.036 Uiso 1 1 calc R . . C59 C 0.3831(4) 0.6132(3) -0.0778(4) 0.0313(14) Uani 1 1 d . . . H59A H 0.4285 0.5924 -0.0493 0.038 Uiso 1 1 calc R . . H59B H 0.3314 0.6120 -0.0423 0.038 Uiso 1 1 calc R . . C60 C 0.3632(5) 0.5876(3) -0.1618(4) 0.054(2) Uani 1 1 d . . . H60A H 0.3130 0.6049 -0.1868 0.081 Uiso 1 1 calc R . . H60B H 0.3514 0.5495 -0.1537 0.081 Uiso 1 1 calc R . . H60C H 0.4122 0.5918 -0.1992 0.081 Uiso 1 1 calc R . . O1H O 0.71529(17) 0.75229(11) -0.00290(17) 0.0382(6) Uani 1 1 d . . . C1H C 0.7884(4) 0.7595(2) 0.0198(3) 0.0296(12) Uani 1 1 d . . . C2H C 0.8360(4) 0.7212(2) 0.0766(3) 0.0272(13) Uani 1 1 d . . . H2H H 0.8802 0.7036 0.0408 0.033 Uiso 1 1 calc R . . C3H C 0.8854(4) 0.7521(3) 0.1445(3) 0.0334(13) Uani 1 1 d . . . H3H1 H 0.8443 0.7684 0.1840 0.040 Uiso 1 1 calc R . . H3H2 H 0.9218 0.7270 0.1765 0.040 Uiso 1 1 calc R . . C4H C 0.9411(4) 0.7958(3) 0.1064(4) 0.0337(14) Uani 1 1 d . . . H4H1 H 0.9718 0.8148 0.1519 0.040 Uiso 1 1 calc R . . H4H2 H 0.9844 0.7792 0.0696 0.040 Uiso 1 1 calc R . . C5H C 0.8895(3) 0.8356(2) 0.0561(3) 0.0288(14) Uani 1 1 d . . . H5H H 0.8469 0.8522 0.0946 0.035 Uiso 1 1 calc R . . C6H C 0.8401(3) 0.8067(3) -0.0131(3) 0.0294(13) Uani 1 1 d . . . H6H1 H 0.8810 0.7936 -0.0557 0.035 Uiso 1 1 calc R . . H6H2 H 0.8010 0.8322 -0.0409 0.035 Uiso 1 1 calc R . . C7H C 0.9445(4) 0.8802(3) 0.0202(4) 0.0384(16) Uani 1 1 d . . . H7H1 H 0.9736 0.8990 0.0661 0.058 Uiso 1 1 calc R . . H7H2 H 0.9082 0.9054 -0.0107 0.058 Uiso 1 1 calc R . . H7H3 H 0.9871 0.8650 -0.0178 0.058 Uiso 1 1 calc R . . C8H C 0.7798(4) 0.6764(2) 0.1104(4) 0.0329(14) Uani 1 1 d . . . H8H H 0.7423 0.6649 0.0628 0.039 Uiso 1 1 calc R . . C9H C 0.8330(4) 0.6278(3) 0.1352(4) 0.0416(17) Uani 1 1 d . . . H9H1 H 0.8710 0.6372 0.1819 0.062 Uiso 1 1 calc R . . H9H2 H 0.8672 0.6162 0.0871 0.062 Uiso 1 1 calc R . . H9H3 H 0.7950 0.5988 0.1524 0.062 Uiso 1 1 calc R . . C10H C 0.7205(4) 0.6939(3) 0.1804(4) 0.0436(17) Uani 1 1 d . . . H10E H 0.6797 0.6653 0.1924 0.065 Uiso 1 1 calc R . . H10F H 0.6894 0.7260 0.1630 0.065 Uiso 1 1 calc R . . H10G H 0.7542 0.7016 0.2309 0.065 Uiso 1 1 calc R . . O1G O 0.5945(2) 0.48846(12) 0.29308(17) 0.0463(7) Uani 1 1 d . . . C1G C 0.7179(3) 0.4583(2) 0.4720(3) 0.0328(13) Uani 1 1 d . . . H1G1 H 0.7593 0.4425 0.4323 0.039 Uiso 1 1 calc R . . H1G2 H 0.7511 0.4759 0.5173 0.039 Uiso 1 1 calc R . . C2G C 0.6653(4) 0.5007(2) 0.4258(3) 0.0280(14) Uani 1 1 d . . . H2G H 0.6284 0.5177 0.4693 0.034 Uiso 1 1 calc R . . C3G C 0.6049(3) 0.4735(3) 0.3653(3) 0.0319(12) Uani 1 1 d . . . C4G C 0.5540(4) 0.4279(2) 0.3997(4) 0.0317(14) Uani 1 1 d . . . H4G1 H 0.5227 0.4104 0.3531 0.038 Uiso 1 1 calc R . . H4G2 H 0.5112 0.4420 0.4395 0.038 Uiso 1 1 calc R . . C5G C 0.6094(4) 0.3862(2) 0.4446(3) 0.0297(14) Uani 1 1 d . . . H5G H 0.6481 0.3699 0.4018 0.036 Uiso 1 1 calc R . . C6G C 0.6655(3) 0.4140(2) 0.5098(3) 0.0292(13) Uani 1 1 d . . . H6G1 H 0.6288 0.4290 0.5545 0.035 Uiso 1 1 calc R . . H6G2 H 0.7043 0.3875 0.5359 0.035 Uiso 1 1 calc R . . C7G C 0.5554(4) 0.3423(3) 0.4801(4) 0.0378(16) Uani 1 1 d . . . H7G1 H 0.5924 0.3148 0.5048 0.057 Uiso 1 1 calc R . . H7G2 H 0.5206 0.3265 0.4353 0.057 Uiso 1 1 calc R . . H7G3 H 0.5179 0.3569 0.5235 0.057 Uiso 1 1 calc R . . C8G C 0.7213(4) 0.5460(2) 0.3897(4) 0.0323(15) Uani 1 1 d . . . H8G H 0.7608 0.5576 0.4357 0.039 Uiso 1 1 calc R . . C9G C 0.7773(4) 0.5292(3) 0.3155(4) 0.0452(18) Uani 1 1 d . . . H9G1 H 0.8077 0.4962 0.3295 0.068 Uiso 1 1 calc R . . H9G2 H 0.8187 0.5575 0.3035 0.068 Uiso 1 1 calc R . . H9G3 H 0.7411 0.5233 0.2660 0.068 Uiso 1 1 calc R . . C10G C 0.6676(4) 0.5945(3) 0.3659(4) 0.0466(18) Uani 1 1 d . . . H10B H 0.6311 0.5856 0.3178 0.070 Uiso 1 1 calc R . . H10C H 0.7054 0.6242 0.3512 0.070 Uiso 1 1 calc R . . H10D H 0.6318 0.6048 0.4135 0.070 Uiso 1 1 calc R . . 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 0.025(2) 0.020(2) 0.0257(19) 0.0025(17) 0.0001(17) -0.0037(17) O2A 0.028(2) 0.019(2) 0.0244(18) -0.0011(17) 0.0021(17) 0.0002(18) O3A 0.024(2) 0.020(2) 0.0254(19) 0.0013(17) 0.0004(16) 0.0000(17) O4A 0.025(2) 0.022(2) 0.0246(19) -0.0010(17) 0.0015(17) 0.0000(18) O5A 0.023(2) 0.039(3) 0.043(2) -0.014(2) -0.0017(18) -0.008(2) O6A 0.035(2) 0.041(3) 0.023(2) -0.0044(19) 0.0055(17) 0.007(2) O7A 0.021(2) 0.034(2) 0.0300(19) 0.0098(18) 0.0002(16) 0.0061(19) O8A 0.028(2) 0.035(2) 0.0199(18) 0.0051(18) 0.0008(16) -0.0054(19) C1A 0.021(3) 0.021(3) 0.016(2) 0.005(2) -0.002(2) -0.002(2) C2A 0.017(2) 0.026(3) 0.016(2) 0.007(2) -0.002(2) 0.001(2) C3A 0.018(3) 0.027(3) 0.016(2) 0.004(2) -0.002(2) -0.005(2) C4A 0.019(3) 0.025(3) 0.015(2) 0.000(2) -0.005(2) -0.003(2) C5A 0.018(3) 0.026(3) 0.015(2) 0.000(2) 0.001(2) -0.002(2) C6A 0.020(3) 0.023(3) 0.015(2) 0.008(2) -0.001(2) -0.005(2) C7A 0.020(3) 0.025(3) 0.019(2) 0.000(2) 0.004(2) -0.005(2) C8A 0.015(3) 0.022(3) 0.023(3) 0.001(3) 0.001(2) -0.005(3) C9A 0.016(2) 0.024(3) 0.018(2) 0.000(2) 0.001(2) -0.007(2) C10A 0.021(3) 0.029(3) 0.018(3) -0.003(2) 0.004(2) -0.007(2) C11A 0.013(2) 0.024(3) 0.022(3) -0.002(2) 0.003(2) -0.006(2) C12A 0.012(2) 0.028(3) 0.020(2) 0.001(2) 0.002(2) -0.004(2) C13A 0.013(2) 0.025(3) 0.019(2) -0.004(2) 0.003(2) -0.007(2) C14A 0.015(3) 0.026(3) 0.021(2) -0.001(2) -0.002(2) -0.003(2) C15A 0.019(3) 0.019(3) 0.017(2) -0.004(2) -0.003(2) 0.001(2) C16A 0.015(2) 0.027(3) 0.017(2) -0.005(2) 0.000(2) -0.002(2) C17A 0.017(3) 0.029(3) 0.018(3) -0.005(2) -0.001(2) -0.001(3) C18A 0.020(3) 0.029(3) 0.014(2) -0.002(2) -0.003(2) 0.002(3) C19A 0.019(3) 0.025(3) 0.015(2) -0.002(2) 0.001(2) -0.002(2) C20A 0.016(2) 0.024(3) 0.013(2) -0.004(2) -0.0016(19) 0.004(2) C21A 0.015(2) 0.020(3) 0.019(2) -0.005(2) 0.0011(19) 0.002(2) C22A 0.014(3) 0.019(3) 0.024(3) 0.000(2) 0.002(2) 0.003(2) C23A 0.015(2) 0.024(3) 0.014(2) -0.004(2) 0.0006(19) 0.006(2) C24A 0.016(3) 0.024(3) 0.018(2) 0.001(2) -0.001(2) 0.005(2) C25A 0.014(2) 0.027(3) 0.017(2) -0.001(2) -0.002(2) 0.006(2) C26A 0.012(2) 0.030(3) 0.018(2) -0.004(2) -0.004(2) 0.005(2) C27A 0.015(2) 0.024(3) 0.017(2) 0.003(2) 0.001(2) 0.005(2) C28A 0.016(3) 0.026(3) 0.017(2) 0.001(2) -0.003(2) 0.002(2) C29A 0.022(3) 0.032(4) 0.019(3) -0.005(2) -0.004(2) -0.003(3) C30A 0.028(3) 0.032(3) 0.035(3) -0.008(3) 0.006(3) -0.006(3) C31A 0.037(3) 0.036(4) 0.038(3) -0.013(3) -0.005(3) 0.003(3) C32A 0.038(4) 0.032(4) 0.044(3) -0.006(3) 0.000(3) 0.000(3) C33A 0.030(3) 0.034(4) 0.042(3) -0.012(3) 0.000(3) -0.005(3) C34A 0.037(4) 0.042(4) 0.043(4) 0.000(3) 0.005(3) 0.002(3) C35A 0.060(5) 0.042(4) 0.038(3) -0.006(3) 0.002(3) -0.001(4) C36A 0.046(4) 0.064(5) 0.049(4) -0.005(4) -0.008(3) 0.012(4) C37A 0.014(3) 0.030(3) 0.026(3) -0.002(3) 0.005(2) 0.001(2) C38A 0.018(3) 0.034(4) 0.030(3) 0.000(3) 0.001(2) 0.006(3) C39A 0.026(3) 0.029(4) 0.036(3) 0.002(3) 0.002(3) 0.005(3) C40A 0.030(3) 0.029(4) 0.029(3) 0.000(3) -0.001(2) 0.004(3) C41A 0.038(4) 0.032(4) 0.038(3) 0.002(3) 0.005(3) 0.005(3) C42A 0.042(4) 0.029(4) 0.028(3) 0.002(3) -0.004(3) 0.004(3) C43A 0.061(4) 0.032(4) 0.035(3) 0.001(3) 0.011(3) 0.006(4) C44A 0.083(6) 0.037(4) 0.034(4) 0.006(3) 0.002(4) -0.013(4) C45A 0.019(3) 0.025(3) 0.017(2) 0.001(2) -0.002(2) -0.001(2) C46A 0.019(3) 0.027(3) 0.024(3) 0.000(2) 0.000(2) 0.000(2) C47A 0.023(3) 0.024(3) 0.028(3) 0.004(3) 0.000(2) 0.001(3) C48A 0.022(3) 0.031(3) 0.029(3) 0.006(3) 0.001(2) 0.004(3) C49A 0.033(3) 0.022(3) 0.032(3) 0.007(3) 0.000(2) 0.005(3) C50A 0.028(3) 0.030(4) 0.035(3) 0.000(3) -0.002(3) -0.001(3) C51A 0.047(4) 0.028(4) 0.040(3) 0.006(3) 0.003(3) -0.001(3) C52A 0.080(5) 0.050(5) 0.045(4) 0.005(4) 0.023(4) -0.012(4) C53A 0.013(3) 0.025(3) 0.020(3) -0.001(2) 0.000(2) 0.005(2) C54A 0.025(3) 0.026(3) 0.021(2) -0.001(2) -0.002(2) -0.008(2) C55A 0.027(3) 0.030(3) 0.023(3) 0.006(2) -0.003(2) -0.007(2) C56A 0.024(3) 0.028(3) 0.021(3) 0.002(2) 0.000(2) -0.005(3) C57A 0.024(3) 0.027(3) 0.022(3) 0.007(2) 0.000(2) 0.000(3) C58A 0.032(3) 0.024(3) 0.024(3) 0.003(3) -0.007(2) -0.008(3) C59A 0.030(3) 0.029(3) 0.037(3) 0.005(3) 0.001(3) -0.006(3) C60A 0.063(5) 0.039(4) 0.049(4) -0.009(3) 0.012(4) -0.025(4) O1 0.027(2) 0.020(2) 0.0261(19) -0.0034(17) -0.0006(17) 0.0001(18) O2 0.026(2) 0.023(2) 0.0247(18) 0.0011(18) 0.0031(16) -0.0007(18) O3 0.024(2) 0.021(2) 0.027(2) -0.0009(18) -0.0019(17) -0.0005(18) O4 0.024(2) 0.022(2) 0.0257(19) 0.0021(18) 0.0012(17) -0.0036(18) O5 0.021(2) 0.049(3) 0.038(2) -0.018(2) -0.0012(17) -0.007(2) O6 0.034(2) 0.040(3) 0.029(2) -0.005(2) 0.0055(18) 0.011(2) O7 0.020(2) 0.043(3) 0.035(2) 0.012(2) 0.0007(17) 0.008(2) O8 0.026(2) 0.031(2) 0.0215(18) 0.0050(18) -0.0013(15) -0.0071(18) C1 0.022(3) 0.017(3) 0.017(2) 0.004(2) -0.001(2) 0.001(2) C2 0.021(3) 0.021(3) 0.014(2) 0.005(2) 0.000(2) 0.001(2) C3 0.016(3) 0.027(3) 0.016(2) 0.003(2) -0.002(2) -0.001(2) C4 0.019(3) 0.028(3) 0.016(2) 0.000(2) 0.001(2) 0.000(2) C5 0.018(3) 0.026(3) 0.017(2) 0.006(2) -0.001(2) 0.003(2) C6 0.018(3) 0.023(3) 0.015(2) 0.004(2) -0.001(2) 0.002(2) C7 0.019(3) 0.021(3) 0.019(2) 0.006(2) -0.001(2) -0.004(2) C8 0.016(2) 0.016(3) 0.022(2) 0.000(2) 0.001(2) -0.005(2) C9 0.014(2) 0.022(3) 0.021(2) 0.005(2) 0.002(2) -0.006(2) C10 0.010(3) 0.025(3) 0.021(3) -0.001(2) 0.003(2) -0.006(2) C11 0.014(3) 0.026(3) 0.025(3) 0.002(2) 0.003(2) 0.000(2) C12 0.015(3) 0.023(3) 0.022(3) 0.003(2) -0.002(2) -0.003(2) C13 0.016(3) 0.023(3) 0.021(2) 0.001(2) -0.001(2) -0.007(2) C14 0.020(3) 0.025(3) 0.019(2) -0.004(2) 0.001(2) -0.003(2) C15 0.025(3) 0.020(3) 0.015(2) -0.003(2) 0.000(2) -0.003(2) C16 0.021(3) 0.022(3) 0.013(2) -0.004(2) -0.002(2) -0.005(2) C17 0.017(3) 0.027(3) 0.014(2) -0.002(2) -0.001(2) 0.003(2) C18 0.019(3) 0.021(3) 0.015(2) 0.002(2) -0.001(2) 0.000(2) C19 0.017(3) 0.026(3) 0.014(2) -0.002(2) 0.000(2) -0.001(2) C20 0.020(3) 0.021(3) 0.015(2) -0.006(2) -0.002(2) -0.003(2) C21 0.020(3) 0.023(3) 0.016(2) -0.002(2) 0.000(2) 0.001(2) C22 0.017(3) 0.019(3) 0.020(2) -0.002(2) 0.001(2) 0.002(2) C23 0.014(2) 0.021(3) 0.022(2) -0.001(2) 0.000(2) 0.005(2) C24 0.017(3) 0.022(3) 0.016(2) 0.002(2) 0.004(2) 0.005(2) C25 0.013(2) 0.021(3) 0.021(2) 0.000(2) 0.002(2) -0.002(2) C26 0.015(2) 0.022(3) 0.016(2) 0.002(2) 0.001(2) 0.000(2) C27 0.016(2) 0.023(3) 0.018(2) 0.000(2) 0.000(2) 0.003(2) C28 0.022(3) 0.020(3) 0.018(2) 0.004(2) 0.001(2) 0.004(2) C29 0.021(3) 0.029(3) 0.021(3) 0.000(2) 0.001(2) -0.004(3) C30 0.025(3) 0.034(3) 0.030(3) -0.009(3) 0.005(2) -0.001(3) C31 0.035(3) 0.036(4) 0.036(3) -0.014(3) 0.006(3) -0.007(3) C32 0.033(3) 0.033(4) 0.046(3) -0.012(3) -0.006(3) -0.005(3) C33 0.037(4) 0.032(4) 0.048(4) -0.010(3) 0.003(3) 0.005(3) C34 0.048(4) 0.039(4) 0.041(3) -0.006(3) 0.002(3) -0.002(3) C35 0.050(4) 0.046(5) 0.047(4) -0.001(4) 0.000(3) 0.001(4) C36 0.052(5) 0.051(5) 0.063(5) -0.012(4) -0.004(4) 0.011(4) C37 0.016(3) 0.030(3) 0.026(3) 0.000(3) 0.003(2) -0.002(2) C38 0.022(3) 0.028(3) 0.031(3) 0.000(3) 0.002(2) 0.008(3) C39 0.028(3) 0.032(4) 0.036(3) 0.006(3) 0.004(3) 0.004(3) C40 0.036(3) 0.028(4) 0.027(3) 0.000(3) -0.005(2) 0.003(3) C41 0.047(4) 0.029(3) 0.032(3) 0.008(3) 0.006(3) 0.008(3) C42 0.048(4) 0.027(4) 0.024(3) -0.002(3) -0.003(3) 0.002(3) C43 0.055(4) 0.041(4) 0.039(4) 0.007(3) 0.014(3) 0.003(4) C44 0.073(5) 0.044(4) 0.035(4) 0.007(3) -0.002(4) -0.009(4) C45 0.022(3) 0.028(3) 0.015(2) -0.002(2) -0.003(2) 0.004(3) C46 0.024(3) 0.025(3) 0.022(3) 0.004(2) -0.001(2) 0.002(3) C47 0.026(3) 0.027(3) 0.031(3) 0.004(3) 0.003(2) 0.006(3) C48 0.028(3) 0.025(3) 0.032(3) 0.002(3) -0.003(2) 0.000(3) C49 0.024(3) 0.028(3) 0.038(3) 0.000(3) 0.005(2) 0.001(3) C50 0.031(3) 0.022(3) 0.034(3) 0.000(3) 0.004(3) -0.003(3) C51 0.037(3) 0.032(4) 0.040(3) 0.004(3) 0.001(3) -0.007(3) C52 0.068(5) 0.044(5) 0.051(4) 0.009(4) 0.019(4) -0.008(4) C53 0.017(3) 0.026(3) 0.020(3) 0.001(2) 0.002(2) -0.001(2) C54 0.022(3) 0.028(3) 0.022(3) 0.004(2) 0.000(2) 0.001(2) C55 0.026(3) 0.026(3) 0.020(2) -0.001(2) -0.001(2) -0.004(2) C56 0.023(3) 0.027(3) 0.023(3) 0.002(2) -0.003(2) -0.003(3) C57 0.025(3) 0.025(3) 0.025(3) 0.005(2) -0.004(2) -0.004(3) C58 0.033(3) 0.029(3) 0.028(3) 0.005(3) 0.000(3) -0.008(3) C59 0.029(3) 0.026(3) 0.038(3) 0.001(3) 0.000(3) -0.006(3) C60 0.068(5) 0.045(5) 0.049(4) -0.014(4) 0.023(4) -0.031(4) O1H 0.0303(14) 0.0374(15) 0.0469(16) 0.0048(12) -0.0046(11) -0.0014(12) C1H 0.034(3) 0.029(3) 0.026(2) -0.002(2) 0.001(2) -0.003(2) C2H 0.028(3) 0.027(3) 0.027(3) -0.004(2) 0.002(2) 0.004(3) C3H 0.044(3) 0.032(3) 0.024(2) 0.004(2) -0.010(2) -0.003(2) C4H 0.034(3) 0.035(3) 0.033(3) -0.001(3) -0.010(2) -0.001(3) C5H 0.023(3) 0.030(4) 0.032(3) 0.000(3) 0.002(2) -0.003(3) C6H 0.027(3) 0.035(3) 0.026(3) 0.008(2) -0.003(2) 0.002(3) C7H 0.035(3) 0.039(4) 0.041(3) 0.009(3) -0.004(3) -0.005(3) C8H 0.034(3) 0.030(4) 0.035(3) 0.003(3) -0.001(3) 0.002(3) C9H 0.042(4) 0.029(4) 0.054(4) 0.014(3) 0.007(3) 0.009(3) C10H 0.045(4) 0.043(4) 0.043(3) 0.014(3) 0.009(3) 0.000(3) O1G 0.064(2) 0.0427(16) 0.0317(14) 0.0044(13) -0.0088(13) 0.0026(15) C1G 0.025(2) 0.036(3) 0.037(3) 0.007(2) -0.010(2) -0.002(2) C2G 0.029(3) 0.029(4) 0.026(3) 0.004(3) 0.001(2) 0.003(3) C3G 0.035(3) 0.033(3) 0.028(2) 0.000(2) -0.0019(19) 0.007(2) C4G 0.031(3) 0.029(3) 0.035(3) -0.001(2) -0.007(2) 0.003(3) C5G 0.033(3) 0.027(3) 0.029(3) 0.000(3) -0.003(3) 0.005(3) C6G 0.026(3) 0.032(3) 0.029(3) 0.004(2) -0.003(2) 0.001(2) C7G 0.033(3) 0.035(4) 0.045(4) 0.006(3) -0.008(3) -0.005(3) C8G 0.036(3) 0.028(4) 0.033(3) 0.005(3) 0.002(3) 0.001(3) C9G 0.040(4) 0.048(4) 0.049(4) 0.013(3) 0.018(3) 0.008(3) C10G 0.058(5) 0.032(4) 0.050(4) 0.000(3) -0.006(4) 0.003(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 1.375(6) . ? O1A H1A 0.8400 . ? O2A C8A 1.383(6) . ? O2A H2A 0.8400 . ? O3A C15A 1.378(6) . ? O3A H3A 0.8400 . ? O4A C22A 1.372(6) . ? O4A H4A 0.8400 . ? O5A C29A 1.218(6) . ? O6A C37A 1.234(6) . ? O7A C45A 1.218(6) . ? O8A C53A 1.220(6) . ? C1A C6A 1.392(7) . ? C1A C2A 1.422(7) . ? C2A C3A 1.384(7) . ? C2A C28A 1.523(6) . ? C3A C4A 1.391(7) . ? C3A H3A2 0.9500 . ? C4A C5A 1.400(7) . ? C4A C29A 1.501(8) . ? C5A C6A 1.389(7) . ? C5A H5A 0.9500 . ? C6A C7A 1.531(7) . ? C7A C9A 1.518(7) . ? C7A H7C 0.9900 . ? C7A H7D 0.9900 . ? C8A C13A 1.397(7) . ? C8A C9A 1.406(7) . ? C9A C10A 1.375(8) . ? C10A C11A 1.394(7) . ? C10A H10A 0.9500 . ? C11A C12A 1.402(7) . ? C11A C37A 1.480(8) . ? C12A C13A 1.389(8) . ? C12A H12A 0.9500 . ? C13A C14A 1.523(6) . ? C14A C16A 1.524(7) . ? C14A H14C 0.9900 . ? C14A H14D 0.9900 . ? C15A C20A 1.387(6) . ? C15A C16A 1.419(7) . ? C16A C17A 1.377(8) . ? C17A C18A 1.397(7) . ? C17A H17A 0.9500 . ? C18A C19A 1.394(7) . ? C18A C45A 1.502(8) . ? C19A C20A 1.395(7) . ? C19A H19A 0.9500 . ? C20A C21A 1.524(6) . ? C21A C23A 1.522(6) . ? C21A H21C 0.9900 . ? C21A H21D 0.9900 . ? C22A C27A 1.395(7) . ? C22A C23A 1.409(7) . ? C23A C24A 1.378(7) . ? C24A C25A 1.403(7) . ? C24A H24A 0.9500 . ? C25A C26A 1.410(7) . ? C25A C53A 1.477(8) . ? C26A C27A 1.369(7) . ? C26A H26A 0.9500 . ? C27A C28A 1.530(6) . ? C28A H28C 0.9900 . ? C28A H28D 0.9900 . ? C29A C30A 1.512(7) . ? C30A C31A 1.529(8) . ? C30A H30C 0.9900 . ? C30A H30D 0.9900 . ? C31A C32A 1.532(9) . ? C31A H31C 0.9900 . ? C31A H31D 0.9900 . ? C32A C33A 1.529(8) . ? C32A H32C 0.9900 . ? C32A H32D 0.9900 . ? C33A C34A 1.520(9) . ? C33A H33C 0.9900 . ? C33A H33D 0.9900 . ? C34A C35A 1.534(9) . ? C34A H34C 0.9900 . ? C34A H34D 0.9900 . ? C35A C36A 1.519(9) . ? C35A H35C 0.9900 . ? C35A H35D 0.9900 . ? C36A H36D 0.9800 . ? C36A H36E 0.9800 . ? C36A H36F 0.9800 . ? C37A C38A 1.513(7) . ? C38A C39A 1.535(7) . ? C38A H38C 0.9900 . ? C38A H38D 0.9900 . ? C39A C40A 1.519(8) . ? C39A H39C 0.9900 . ? C39A H39D 0.9900 . ? C40A C41A 1.535(8) . ? C40A H40C 0.9900 . ? C40A H40D 0.9900 . ? C41A C42A 1.521(8) . ? C41A H41C 0.9900 . ? C41A H41D 0.9900 . ? C42A C43A 1.523(9) . ? C42A H42C 0.9900 . ? C42A H42D 0.9900 . ? C43A C44A 1.516(9) . ? C43A H43C 0.9900 . ? C43A H43D 0.9900 . ? C44A H44D 0.9800 . ? C44A H44E 0.9800 . ? C44A H44F 0.9800 . ? C45A C46A 1.517(7) . ? C46A C47A 1.518(8) . ? C46A H46C 0.9900 . ? C46A H46D 0.9900 . ? C47A C48A 1.524(7) . ? C47A H47C 0.9900 . ? C47A H47D 0.9900 . ? C48A C49A 1.541(8) . ? C48A H48C 0.9900 . ? C48A H48D 0.9900 . ? C49A C50A 1.520(7) . ? C49A H49C 0.9900 . ? C49A H49D 0.9900 . ? C50A C51A 1.516(8) . ? C50A H50C 0.9900 . ? C50A H50D 0.9900 . ? C51A C52A 1.535(8) . ? C51A H51C 0.9900 . ? C51A H51D 0.9900 . ? C52A H52D 0.9800 . ? C52A H52E 0.9800 . ? C52A H52F 0.9800 . ? C53A C54A 1.518(7) . ? C54A C55A 1.530(8) . ? C54A H54C 0.9900 . ? C54A H54D 0.9900 . ? C55A C56A 1.513(7) . ? C55A H55C 0.9900 . ? C55A H55D 0.9900 . ? C56A C57A 1.527(8) . ? C56A H56C 0.9900 . ? C56A H56D 0.9900 . ? C57A C58A 1.529(7) . ? C57A H57C 0.9900 . ? C57A H57D 0.9900 . ? C58A C59A 1.520(8) . ? C58A H58C 0.9900 . ? C58A H58D 0.9900 . ? C59A C60A 1.525(8) . ? C59A H59C 0.9900 . ? C59A H59D 0.9900 . ? C60A H60D 0.9800 . ? C60A H60E 0.9800 . ? C60A H60F 0.9800 . ? O1 C1 1.387(6) . ? O1 H1 0.8400 . ? O2 C8 1.374(6) . ? O2 H2 0.8400 . ? O3 C15 1.385(6) . ? O3 H3 0.8400 . ? O4 C22 1.384(6) . ? O4 H4 0.8400 . ? O5 C29 1.211(6) . ? O6 C37 1.214(6) . ? O7 C45 1.219(6) . ? O8 C53 1.222(6) . ? C1 C2 1.384(7) . ? C1 C6 1.402(6) . ? C2 C3 1.393(7) . ? C2 C28 1.524(6) . ? C3 C4 1.407(7) . ? C3 H3A1 0.9500 . ? C4 C5 1.390(7) . ? C4 C29 1.494(8) . ? C5 C6 1.387(7) . ? C5 H5 0.9500 . ? C6 C7 1.518(7) . ? C7 C9 1.528(7) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C13 1.405(7) . ? C8 C9 1.405(7) . ? C9 C10 1.392(7) . ? C10 C11 1.407(7) . ? C10 H10 0.9500 . ? C11 C12 1.393(7) . ? C11 C37 1.493(8) . ? C12 C13 1.388(8) . ? C12 H12 0.9500 . ? C13 C14 1.531(6) . ? C14 C16 1.528(6) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.379(7) . ? C15 C20 1.410(6) . ? C16 C17 1.396(7) . ? C17 C18 1.408(7) . ? C17 H17 0.9500 . ? C18 C19 1.392(7) . ? C18 C45 1.483(7) . ? C19 C20 1.383(7) . ? C19 H19 0.9500 . ? C20 C21 1.519(7) . ? C21 C23 1.514(6) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C27 1.393(7) . ? C22 C23 1.397(7) . ? C23 C24 1.391(7) . ? C24 C25 1.401(7) . ? C24 H24 0.9500 . ? C25 C26 1.388(6) . ? C25 C53 1.504(7) . ? C26 C27 1.405(7) . ? C26 H26 0.9500 . ? C27 C28 1.525(6) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.522(7) . ? C30 C31 1.515(8) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.520(8) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.534(8) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.530(9) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.522(8) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.499(9) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.518(7) . ? C38 C39 1.534(7) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.523(8) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.514(8) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.523(8) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C43 1.523(9) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.519(9) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.517(7) . ? C46 C47 1.522(8) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.522(7) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.504(8) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.528(7) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.524(8) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C52 1.507(8) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.506(7) . ? C54 C55 1.518(8) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.528(7) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.527(8) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C58 1.516(8) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 C59 1.527(8) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C60 1.516(8) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? O1H C1H 1.212(6) . ? C1H C2H 1.514(8) . ? C1H C6H 1.526(8) . ? C2H C8H 1.526(8) . ? C2H C3H 1.536(7) . ? C2H H2H 1.0000 . ? C3H C4H 1.528(8) . ? C3H H3H1 0.9900 . ? C3H H3H2 0.9900 . ? C4H C5H 1.512(8) . ? C4H H4H1 0.9900 . ? C4H H4H2 0.9900 . ? C5H C7H 1.524(8) . ? C5H C6H 1.527(8) . ? C5H H5H 1.0000 . ? C6H H6H1 0.9900 . ? C6H H6H2 0.9900 . ? C7H H7H1 0.9800 . ? C7H H7H2 0.9800 . ? C7H H7H3 0.9800 . ? C8H C10H 1.518(8) . ? C8H C9H 1.527(8) . ? C8H H8H 1.0000 . ? C9H H9H1 0.9800 . ? C9H H9H2 0.9800 . ? C9H H9H3 0.9800 . ? C10H H10E 0.9800 . ? C10H H10F 0.9800 . ? C10H H10G 0.9800 . ? O1G C3G 1.221(6) . ? C1G C6G 1.507(7) . ? C1G C2G 1.531(8) . ? C1G H1G1 0.9900 . ? C1G H1G2 0.9900 . ? C2G C3G 1.510(8) . ? C2G C8G 1.547(8) . ? C2G H2G 1.0000 . ? C3G C4G 1.498(8) . ? C4G C5G 1.533(8) . ? C4G H4G1 0.9900 . ? C4G H4G2 0.9900 . ? C5G C7G 1.500(8) . ? C5G C6G 1.527(8) . ? C5G H5G 1.0000 . ? C6G H6G1 0.9900 . ? C6G H6G2 0.9900 . ? C7G H7G1 0.9800 . ? C7G H7G2 0.9800 . ? C7G H7G3 0.9800 . ? C8G C10G 1.524(9) . ? C8G C9G 1.534(8) . ? C8G H8G 1.0000 . ? C9G H9G1 0.9800 . ? C9G H9G2 0.9800 . ? C9G H9G3 0.9800 . ? C10G H10B 0.9800 . ? C10G H10C 0.9800 . ? C10G H10D 0.9800 . ? 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 H1A 109.5 . . ? C8A O2A H2A 109.5 . . ? C15A O3A H3A 109.5 . . ? C22A O4A H4A 109.4 . . ? O1A C1A C6A 121.2(4) . . ? O1A C1A C2A 117.1(4) . . ? C6A C1A C2A 121.7(5) . . ? C3A C2A C1A 118.0(5) . . ? C3A C2A C28A 120.6(5) . . ? C1A C2A C28A 121.2(5) . . ? C2A C3A C4A 121.2(5) . . ? C2A C3A H3A2 119.4 . . ? C4A C3A H3A2 119.4 . . ? C3A C4A C5A 119.7(5) . . ? C3A C4A C29A 119.0(5) . . ? C5A C4A C29A 121.3(5) . . ? C6A C5A C4A 121.0(5) . . ? C6A C5A H5A 119.5 . . ? C4A C5A H5A 119.5 . . ? C5A C6A C1A 118.5(5) . . ? C5A C6A C7A 119.2(5) . . ? C1A C6A C7A 122.3(5) . . ? C9A C7A C6A 111.6(4) . . ? C9A C7A H7C 109.3 . . ? C6A C7A H7C 109.2 . . ? C9A C7A H7D 109.4 . . ? C6A C7A H7D 109.4 . . ? H7C C7A H7D 108.0 . . ? O2A C8A C13A 120.4(4) . . ? O2A C8A C9A 117.7(5) . . ? C13A C8A C9A 121.9(5) . . ? C10A C9A C8A 118.1(5) . . ? C10A C9A C7A 120.8(4) . . ? C8A C9A C7A 120.9(5) . . ? C9A C10A C11A 122.1(5) . . ? C9A C10A H10A 119.0 . . ? C11A C10A H10A 118.9 . . ? C10A C11A C12A 118.2(5) . . ? C10A C11A C37A 119.8(5) . . ? C12A C11A C37A 122.0(5) . . ? C13A C12A C11A 121.7(5) . . ? C13A C12A H12A 119.1 . . ? C11A C12A H12A 119.2 . . ? C12A C13A C8A 117.9(4) . . ? C12A C13A C14A 119.1(5) . . ? C8A C13A C14A 122.8(5) . . ? C13A C14A C16A 111.6(4) . . ? C13A C14A H14C 109.3 . . ? C16A C14A H14C 109.3 . . ? C13A C14A H14D 109.3 . . ? C16A C14A H14D 109.3 . . ? H14C C14A H14D 107.9 . . ? O3A C15A C20A 120.9(4) . . ? O3A C15A C16A 117.3(4) . . ? C20A C15A C16A 121.8(5) . . ? C17A C16A C15A 118.0(5) . . ? C17A C16A C14A 121.3(5) . . ? C15A C16A C14A 120.6(5) . . ? C16A C17A C18A 121.5(5) . . ? C16A C17A H17A 119.3 . . ? C18A C17A H17A 119.2 . . ? C19A C18A C17A 119.2(5) . . ? C19A C18A C45A 121.4(5) . . ? C17A C18A C45A 119.4(5) . . ? C18A C19A C20A 121.1(5) . . ? C18A C19A H19A 119.5 . . ? C20A C19A H19A 119.4 . . ? C15A C20A C19A 118.4(4) . . ? C15A C20A C21A 122.7(5) . . ? C19A C20A C21A 118.8(4) . . ? C23A C21A C20A 112.4(4) . . ? C23A C21A H21C 109.2 . . ? C20A C21A H21C 109.1 . . ? C23A C21A H21D 109.1 . . ? C20A C21A H21D 109.1 . . ? H21C C21A H21D 107.9 . . ? O4A C22A C27A 121.1(4) . . ? O4A C22A C23A 117.5(4) . . ? C27A C22A C23A 121.4(5) . . ? C24A C23A C22A 118.7(5) . . ? C24A C23A C21A 120.7(4) . . ? C22A C23A C21A 120.6(5) . . ? C23A C24A C25A 121.5(5) . . ? C23A C24A H24A 119.3 . . ? C25A C24A H24A 119.3 . . ? C24A C25A C26A 117.7(5) . . ? C24A C25A C53A 118.9(4) . . ? C26A C25A C53A 123.4(5) . . ? C27A C26A C25A 122.4(5) . . ? C27A C26A H26A 118.8 . . ? C25A C26A H26A 118.8 . . ? C26A C27A C22A 118.3(4) . . ? C26A C27A C28A 120.4(4) . . ? C22A C27A C28A 121.2(5) . . ? C2A C28A C27A 110.8(4) . . ? C2A C28A H28C 109.5 . . ? C27A C28A H28C 109.4 . . ? C2A C28A H28D 109.5 . . ? C27A C28A H28D 109.5 . . ? H28C C28A H28D 108.1 . . ? O5A C29A C4A 120.7(5) . . ? O5A C29A C30A 121.1(5) . . ? C4A C29A C30A 118.1(5) . . ? C29A C30A C31A 114.7(5) . . ? C29A C30A H30C 108.6 . . ? C31A C30A H30C 108.6 . . ? C29A C30A H30D 108.6 . . ? C31A C30A H30D 108.6 . . ? H30C C30A H30D 107.6 . . ? C30A C31A C32A 114.4(5) . . ? C30A C31A H31C 108.7 . . ? C32A C31A H31C 108.6 . . ? C30A C31A H31D 108.7 . . ? C32A C31A H31D 108.6 . . ? H31C C31A H31D 107.6 . . ? C33A C32A C31A 114.2(5) . . ? C33A C32A H32C 108.7 . . ? C31A C32A H32C 108.8 . . ? C33A C32A H32D 108.7 . . ? C31A C32A H32D 108.7 . . ? H32C C32A H32D 107.6 . . ? C34A C33A C32A 112.4(5) . . ? C34A C33A H33C 109.1 . . ? C32A C33A H33C 109.2 . . ? C34A C33A H33D 109.1 . . ? C32A C33A H33D 109.1 . . ? H33C C33A H33D 107.9 . . ? C33A C34A C35A 115.6(6) . . ? C33A C34A H34C 108.4 . . ? C35A C34A H34C 108.4 . . ? C33A C34A H34D 108.4 . . ? C35A C34A H34D 108.3 . . ? H34C C34A H34D 107.5 . . ? C36A C35A C34A 113.8(5) . . ? C36A C35A H35C 108.8 . . ? C34A C35A H35C 108.9 . . ? C36A C35A H35D 108.8 . . ? C34A C35A H35D 108.7 . . ? H35C C35A H35D 107.7 . . ? C35A C36A H36D 109.5 . . ? C35A C36A H36E 109.5 . . ? H36D C36A H36E 109.5 . . ? C35A C36A H36F 109.5 . . ? H36D C36A H36F 109.5 . . ? H36E C36A H36F 109.5 . . ? O6A C37A C11A 120.3(5) . . ? O6A C37A C38A 118.9(5) . . ? C11A C37A C38A 120.8(4) . . ? C37A C38A C39A 110.9(4) . . ? C37A C38A H38C 109.5 . . ? C39A C38A H38C 109.5 . . ? C37A C38A H38D 109.5 . . ? C39A C38A H38D 109.4 . . ? H38C C38A H38D 108.1 . . ? C40A C39A C38A 113.7(4) . . ? C40A C39A H39C 108.8 . . ? C38A C39A H39C 108.8 . . ? C40A C39A H39D 108.8 . . ? C38A C39A H39D 108.8 . . ? H39C C39A H39D 107.7 . . ? C39A C40A C41A 111.3(4) . . ? C39A C40A H40C 109.3 . . ? C41A C40A H40C 109.4 . . ? C39A C40A H40D 109.3 . . ? C41A C40A H40D 109.4 . . ? H40C C40A H40D 108.0 . . ? C42A C41A C40A 114.4(5) . . ? C42A C41A H41C 108.7 . . ? C40A C41A H41C 108.7 . . ? C42A C41A H41D 108.7 . . ? C40A C41A H41D 108.6 . . ? H41C C41A H41D 107.6 . . ? C41A C42A C43A 112.0(5) . . ? C41A C42A H42C 109.2 . . ? C43A C42A H42C 109.2 . . ? C41A C42A H42D 109.2 . . ? C43A C42A H42D 109.2 . . ? H42C C42A H42D 107.9 . . ? C44A C43A C42A 114.3(6) . . ? C44A C43A H43C 108.7 . . ? C42A C43A H43C 108.7 . . ? C44A C43A H43D 108.7 . . ? C42A C43A H43D 108.6 . . ? H43C C43A H43D 107.6 . . ? C43A C44A H44D 109.5 . . ? C43A C44A H44E 109.5 . . ? H44D C44A H44E 109.5 . . ? C43A C44A H44F 109.5 . . ? H44D C44A H44F 109.5 . . ? H44E C44A H44F 109.5 . . ? O7A C45A C18A 120.5(5) . . ? O7A C45A C46A 121.0(5) . . ? C18A C45A C46A 118.5(4) . . ? C47A C46A C45A 113.8(4) . . ? C47A C46A H46C 108.8 . . ? C45A C46A H46C 108.7 . . ? C47A C46A H46D 108.9 . . ? C45A C46A H46D 108.8 . . ? H46C C46A H46D 107.7 . . ? C46A C47A C48A 112.2(4) . . ? C46A C47A H47C 109.2 . . ? C48A C47A H47C 109.2 . . ? C46A C47A H47D 109.1 . . ? C48A C47A H47D 109.1 . . ? H47C C47A H47D 107.9 . . ? C47A C48A C49A 112.6(4) . . ? C47A C48A H48C 109.1 . . ? C49A C48A H48C 109.1 . . ? C47A C48A H48D 109.0 . . ? C49A C48A H48D 109.0 . . ? H48C C48A H48D 107.8 . . ? C50A C49A C48A 113.6(5) . . ? C50A C49A H49C 108.9 . . ? C48A C49A H49C 108.8 . . ? C50A C49A H49D 108.8 . . ? C48A C49A H49D 108.9 . . ? H49C C49A H49D 107.7 . . ? C51A C50A C49A 112.9(5) . . ? C51A C50A H50C 109.0 . . ? C49A C50A H50C 109.0 . . ? C51A C50A H50D 109.0 . . ? C49A C50A H50D 109.0 . . ? H50C C50A H50D 107.8 . . ? C50A C51A C52A 112.9(5) . . ? C50A C51A H51C 109.0 . . ? C52A C51A H51C 109.1 . . ? C50A C51A H51D 109.0 . . ? C52A C51A H51D 108.9 . . ? H51C C51A H51D 107.8 . . ? C51A C52A H52D 109.4 . . ? C51A C52A H52E 109.5 . . ? H52D C52A H52E 109.5 . . ? C51A C52A H52F 109.6 . . ? H52D C52A H52F 109.5 . . ? H52E C52A H52F 109.5 . . ? O8A C53A C25A 120.6(5) . . ? O8A C53A C54A 121.1(5) . . ? C25A C53A C54A 118.3(4) . . ? C53A C54A C55A 113.4(4) . . ? C53A C54A H54C 108.8 . . ? C55A C54A H54C 108.9 . . ? C53A C54A H54D 108.9 . . ? C55A C54A H54D 108.9 . . ? H54C C54A H54D 107.7 . . ? C56A C55A C54A 112.1(4) . . ? C56A C55A H55C 109.2 . . ? C54A C55A H55C 109.2 . . ? C56A C55A H55D 109.2 . . ? C54A C55A H55D 109.1 . . ? H55C C55A H55D 107.9 . . ? C55A C56A C57A 112.9(4) . . ? C55A C56A H56C 109.0 . . ? C57A C56A H56C 109.0 . . ? C55A C56A H56D 109.0 . . ? C57A C56A H56D 109.0 . . ? H56C C56A H56D 107.8 . . ? C56A C57A C58A 112.1(4) . . ? C56A C57A H57C 109.2 . . ? C58A C57A H57C 109.1 . . ? C56A C57A H57D 109.2 . . ? C58A C57A H57D 109.2 . . ? H57C C57A H57D 107.9 . . ? C59A C58A C57A 114.2(5) . . ? C59A C58A H58C 108.8 . . ? C57A C58A H58C 108.7 . . ? C59A C58A H58D 108.7 . . ? C57A C58A H58D 108.7 . . ? H58C C58A H58D 107.6 . . ? C58A C59A C60A 110.8(5) . . ? C58A C59A H59C 109.4 . . ? C60A C59A H59C 109.5 . . ? C58A C59A H59D 109.5 . . ? C60A C59A H59D 109.5 . . ? H59C C59A H59D 108.1 . . ? C59A C60A H60D 109.5 . . ? C59A C60A H60E 109.4 . . ? H60D C60A H60E 109.5 . . ? C59A C60A H60F 109.5 . . ? H60D C60A H60F 109.5 . . ? H60E C60A H60F 109.5 . . ? C1 O1 H1 109.5 . . ? C8 O2 H2 109.5 . . ? C15 O3 H3 109.5 . . ? C22 O4 H4 109.5 . . ? C2 C1 O1 118.1(4) . . ? C2 C1 C6 122.3(5) . . ? O1 C1 C6 119.7(4) . . ? C1 C2 C3 118.5(5) . . ? C1 C2 C28 122.6(5) . . ? C3 C2 C28 118.7(4) . . ? C2 C3 C4 120.9(5) . . ? C2 C3 H3A1 119.6 . . ? C4 C3 H3A1 119.5 . . ? C5 C4 C3 118.6(5) . . ? C5 C4 C29 122.5(5) . . ? C3 C4 C29 118.8(5) . . ? C4 C5 C6 121.9(5) . . ? C4 C5 H5 119.1 . . ? C6 C5 H5 119.1 . . ? C5 C6 C1 117.8(5) . . ? C5 C6 C7 119.1(4) . . ? C1 C6 C7 123.1(5) . . ? C6 C7 C9 111.5(4) . . ? C6 C7 H7A 109.4 . . ? C9 C7 H7A 109.4 . . ? C6 C7 H7B 109.3 . . ? C9 C7 H7B 109.3 . . ? H7A C7 H7B 108.0 . . ? O2 C8 C13 120.6(4) . . ? O2 C8 C9 117.5(4) . . ? C13 C8 C9 121.9(5) . . ? C10 C9 C8 118.7(5) . . ? C10 C9 C7 119.5(4) . . ? C8 C9 C7 121.7(5) . . ? C9 C10 C11 120.3(5) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.9 . . ? C12 C11 C10 119.5(5) . . ? C12 C11 C37 122.3(5) . . ? C10 C11 C37 118.1(5) . . ? C13 C12 C11 121.6(5) . . ? C13 C12 H12 119.2 . . ? C11 C12 H12 119.1 . . ? C12 C13 C8 117.9(4) . . ? C12 C13 C14 119.2(5) . . ? C8 C13 C14 122.9(5) . . ? C16 C14 C13 110.9(4) . . ? C16 C14 H14A 109.5 . . ? C13 C14 H14A 109.5 . . ? C16 C14 H14B 109.5 . . ? C13 C14 H14B 109.4 . . ? H14A C14 H14B 108.1 . . ? C16 C15 O3 118.3(4) . . ? C16 C15 C20 122.4(5) . . ? O3 C15 C20 119.4(4) . . ? C15 C16 C17 118.9(5) . . ? C15 C16 C14 121.4(5) . . ? C17 C16 C14 119.6(5) . . ? C16 C17 C18 120.4(5) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.9 . . ? C19 C18 C17 118.8(5) . . ? C19 C18 C45 121.9(5) . . ? C17 C18 C45 119.3(4) . . ? C20 C19 C18 122.3(5) . . ? C20 C19 H19 118.9 . . ? C18 C19 H19 118.9 . . ? C19 C20 C15 117.3(5) . . ? C19 C20 C21 119.6(4) . . ? C15 C20 C21 123.1(5) . . ? C23 C21 C20 112.0(4) . . ? C23 C21 H21A 109.2 . . ? C20 C21 H21A 109.2 . . ? C23 C21 H21B 109.2 . . ? C20 C21 H21B 109.2 . . ? H21A C21 H21B 107.9 . . ? O4 C22 C27 120.8(4) . . ? O4 C22 C23 116.5(4) . . ? C27 C22 C23 122.7(5) . . ? C24 C23 C22 118.4(5) . . ? C24 C23 C21 119.8(4) . . ? C22 C23 C21 121.8(5) . . ? C23 C24 C25 120.3(4) . . ? C23 C24 H24 119.9 . . ? C25 C24 H24 119.9 . . ? C26 C25 C24 120.3(5) . . ? C26 C25 C53 121.7(5) . . ? C24 C25 C53 118.0(4) . . ? C25 C26 C27 120.7(5) . . ? C25 C26 H26 119.7 . . ? C27 C26 H26 119.6 . . ? C22 C27 C26 117.7(4) . . ? C22 C27 C28 122.7(5) . . ? C26 C27 C28 119.6(4) . . ? C2 C28 C27 111.8(4) . . ? C2 C28 H28A 109.2 . . ? C27 C28 H28A 109.2 . . ? C2 C28 H28B 109.2 . . ? C27 C28 H28B 109.3 . . ? H28A C28 H28B 107.9 . . ? O5 C29 C4 121.1(5) . . ? O5 C29 C30 120.9(5) . . ? C4 C29 C30 118.0(5) . . ? C31 C30 C29 114.3(5) . . ? C31 C30 H30A 108.7 . . ? C29 C30 H30A 108.7 . . ? C31 C30 H30B 108.7 . . ? C29 C30 H30B 108.7 . . ? H30A C30 H30B 107.6 . . ? C30 C31 C32 114.5(5) . . ? C30 C31 H31A 108.6 . . ? C32 C31 H31A 108.7 . . ? C30 C31 H31B 108.7 . . ? C32 C31 H31B 108.7 . . ? H31A C31 H31B 107.6 . . ? C31 C32 C33 115.7(5) . . ? C31 C32 H32A 108.3 . . ? C33 C32 H32A 108.3 . . ? C31 C32 H32B 108.4 . . ? C33 C32 H32B 108.4 . . ? H32A C32 H32B 107.4 . . ? C34 C33 C32 113.1(6) . . ? C34 C33 H33A 108.9 . . ? C32 C33 H33A 109.0 . . ? C34 C33 H33B 109.0 . . ? C32 C33 H33B 108.9 . . ? H33A C33 H33B 107.8 . . ? C35 C34 C33 115.0(6) . . ? C35 C34 H34A 108.5 . . ? C33 C34 H34A 108.5 . . ? C35 C34 H34B 108.6 . . ? C33 C34 H34B 108.5 . . ? H34A C34 H34B 107.5 . . ? C36 C35 C34 114.4(5) . . ? C36 C35 H35A 108.7 . . ? C34 C35 H35A 108.7 . . ? C36 C35 H35B 108.6 . . ? C34 C35 H35B 108.6 . . ? H35A C35 H35B 107.6 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.4 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? O6 C37 C11 120.9(5) . . ? O6 C37 C38 119.7(5) . . ? C11 C37 C38 119.3(4) . . ? C37 C38 C39 111.1(4) . . ? C37 C38 H38A 109.4 . . ? C39 C38 H38A 109.4 . . ? C37 C38 H38B 109.4 . . ? C39 C38 H38B 109.4 . . ? H38A C38 H38B 108.0 . . ? C40 C39 C38 113.6(5) . . ? C40 C39 H39A 108.9 . . ? C38 C39 H39A 108.9 . . ? C40 C39 H39B 108.8 . . ? C38 C39 H39B 108.8 . . ? H39A C39 H39B 107.7 . . ? C41 C40 C39 112.2(5) . . ? C41 C40 H40A 109.2 . . ? C39 C40 H40A 109.2 . . ? C41 C40 H40B 109.1 . . ? C39 C40 H40B 109.2 . . ? H40A C40 H40B 107.9 . . ? C40 C41 C42 115.2(5) . . ? C40 C41 H41A 108.4 . . ? C42 C41 H41A 108.5 . . ? C40 C41 H41B 108.5 . . ? C42 C41 H41B 108.5 . . ? H41A C41 H41B 107.5 . . ? C41 C42 C43 112.1(5) . . ? C41 C42 H42A 109.2 . . ? C43 C42 H42A 109.2 . . ? C41 C42 H42B 109.2 . . ? C43 C42 H42B 109.2 . . ? H42A C42 H42B 107.9 . . ? C44 C43 C42 112.8(6) . . ? C44 C43 H43A 109.0 . . ? C42 C43 H43A 109.1 . . ? C44 C43 H43B 109.0 . . ? C42 C43 H43B 109.0 . . ? H43A C43 H43B 107.8 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.4 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? O7 C45 C18 121.2(5) . . ? O7 C45 C46 120.3(5) . . ? C18 C45 C46 118.5(4) . . ? C45 C46 C47 114.2(4) . . ? C45 C46 H46A 108.7 . . ? C47 C46 H46A 108.7 . . ? C45 C46 H46B 108.7 . . ? C47 C46 H46B 108.6 . . ? H46A C46 H46B 107.6 . . ? C46 C47 C48 113.3(4) . . ? C46 C47 H47A 109.0 . . ? C48 C47 H47A 108.9 . . ? C46 C47 H47B 108.9 . . ? C48 C47 H47B 108.9 . . ? H47A C47 H47B 107.8 . . ? C49 C48 C47 113.1(5) . . ? C49 C48 H48A 108.9 . . ? C47 C48 H48A 108.9 . . ? C49 C48 H48B 109.0 . . ? C47 C48 H48B 109.0 . . ? H48A C48 H48B 107.8 . . ? C48 C49 C50 115.0(5) . . ? C48 C49 H49A 108.5 . . ? C50 C49 H49A 108.5 . . ? C48 C49 H49B 108.5 . . ? C50 C49 H49B 108.6 . . ? H49A C49 H49B 107.5 . . ? C51 C50 C49 113.9(5) . . ? C51 C50 H50A 108.8 . . ? C49 C50 H50A 108.8 . . ? C51 C50 H50B 108.8 . . ? C49 C50 H50B 108.8 . . ? H50A C50 H50B 107.7 . . ? C52 C51 C50 113.0(5) . . ? C52 C51 H51A 108.9 . . ? C50 C51 H51A 109.0 . . ? C52 C51 H51B 109.0 . . ? C50 C51 H51B 109.0 . . ? H51A C51 H51B 107.8 . . ? C51 C52 H52A 109.4 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? O8 C53 C25 120.5(5) . . ? O8 C53 C54 120.6(5) . . ? C25 C53 C54 118.9(4) . . ? C53 C54 C55 114.3(4) . . ? C53 C54 H54A 108.7 . . ? C55 C54 H54A 108.6 . . ? C53 C54 H54B 108.7 . . ? C55 C54 H54B 108.7 . . ? H54A C54 H54B 107.6 . . ? C54 C55 C56 111.8(4) . . ? C54 C55 H55A 109.2 . . ? C56 C55 H55A 109.2 . . ? C54 C55 H55B 109.3 . . ? C56 C55 H55B 109.3 . . ? H55A C55 H55B 107.9 . . ? C57 C56 C55 113.0(4) . . ? C57 C56 H56A 109.0 . . ? C55 C56 H56A 109.0 . . ? C57 C56 H56B 109.0 . . ? C55 C56 H56B 109.0 . . ? H56A C56 H56B 107.8 . . ? C58 C57 C56 112.7(4) . . ? C58 C57 H57A 109.1 . . ? C56 C57 H57A 109.0 . . ? C58 C57 H57B 109.1 . . ? C56 C57 H57B 109.0 . . ? H57A C57 H57B 107.8 . . ? C57 C58 C59 115.1(5) . . ? C57 C58 H58A 108.5 . . ? C59 C58 H58A 108.4 . . ? C57 C58 H58B 108.5 . . ? C59 C58 H58B 108.5 . . ? H58A C58 H58B 107.5 . . ? C60 C59 C58 112.2(5) . . ? C60 C59 H59A 109.2 . . ? C58 C59 H59A 109.2 . . ? C60 C59 H59B 109.1 . . ? C58 C59 H59B 109.2 . . ? H59A C59 H59B 107.9 . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.4 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? O1H C1H C2H 123.1(5) . . ? O1H C1H C6H 121.0(5) . . ? C2H C1H C6H 115.8(5) . . ? C1H C2H C8H 113.2(5) . . ? C1H C2H C3H 110.3(5) . . ? C8H C2H C3H 114.2(4) . . ? C1H C2H H2H 106.1 . . ? C8H C2H H2H 106.2 . . ? C3H C2H H2H 106.2 . . ? C4H C3H C2H 111.5(4) . . ? C4H C3H H3H1 109.4 . . ? C2H C3H H3H1 109.4 . . ? C4H C3H H3H2 109.3 . . ? C2H C3H H3H2 109.3 . . ? H3H1 C3H H3H2 108.0 . . ? C5H C4H C3H 112.2(5) . . ? C5H C4H H4H1 109.1 . . ? C3H C4H H4H1 109.2 . . ? C5H C4H H4H2 109.2 . . ? C3H C4H H4H2 109.2 . . ? H4H1 C4H H4H2 107.9 . . ? C4H C5H C7H 112.4(5) . . ? C4H C5H C6H 109.7(5) . . ? C7H C5H C6H 111.2(4) . . ? C4H C5H H5H 107.8 . . ? C7H C5H H5H 107.7 . . ? C6H C5H H5H 107.8 . . ? C5H C6H C1H 112.7(4) . . ? C5H C6H H6H1 109.1 . . ? C1H C6H H6H1 109.0 . . ? C5H C6H H6H2 109.0 . . ? C1H C6H H6H2 109.1 . . ? H6H1 C6H H6H2 107.8 . . ? C5H C7H H7H1 109.5 . . ? C5H C7H H7H2 109.4 . . ? H7H1 C7H H7H2 109.5 . . ? C5H C7H H7H3 109.5 . . ? H7H1 C7H H7H3 109.5 . . ? H7H2 C7H H7H3 109.5 . . ? C10H C8H C2H 113.8(5) . . ? C10H C8H C9H 112.0(5) . . ? C2H C8H C9H 111.3(5) . . ? C10H C8H H8H 106.4 . . ? C2H C8H H8H 106.4 . . ? C9H C8H H8H 106.4 . . ? C8H C9H H9H1 109.5 . . ? C8H C9H H9H2 109.5 . . ? H9H1 C9H H9H2 109.5 . . ? C8H C9H H9H3 109.5 . . ? H9H1 C9H H9H3 109.5 . . ? H9H2 C9H H9H3 109.5 . . ? C8H C10H H10E 109.5 . . ? C8H C10H H10F 109.4 . . ? H10E C10H H10F 109.5 . . ? C8H C10H H10G 109.5 . . ? H10E C10H H10G 109.5 . . ? H10F C10H H10G 109.5 . . ? C6G C1G C2G 114.2(4) . . ? C6G C1G H1G1 108.7 . . ? C2G C1G H1G1 108.7 . . ? C6G C1G H1G2 108.7 . . ? C2G C1G H1G2 108.7 . . ? H1G1 C1G H1G2 107.6 . . ? C3G C2G C1G 109.2(5) . . ? C3G C2G C8G 116.6(5) . . ? C1G C2G C8G 112.5(5) . . ? C3G C2G H2G 105.9 . . ? C1G C2G H2G 105.9 . . ? C8G C2G H2G 105.9 . . ? O1G C3G C4G 120.7(5) . . ? O1G C3G C2G 123.0(5) . . ? C4G C3G C2G 116.2(5) . . ? C3G C4G C5G 113.0(5) . . ? C3G C4G H4G1 109.0 . . ? C5G C4G H4G1 109.0 . . ? C3G C4G H4G2 109.0 . . ? C5G C4G H4G2 109.0 . . ? H4G1 C4G H4G2 107.8 . . ? C7G C5G C6G 113.6(5) . . ? C7G C5G C4G 111.0(5) . . ? C6G C5G C4G 109.2(5) . . ? C7G C5G H5G 107.6 . . ? C6G C5G H5G 107.6 . . ? C4G C5G H5G 107.6 . . ? C1G C6G C5G 112.1(4) . . ? C1G C6G H6G1 109.2 . . ? C5G C6G H6G1 109.2 . . ? C1G C6G H6G2 109.2 . . ? C5G C6G H6G2 109.2 . . ? H6G1 C6G H6G2 107.9 . . ? C5G C7G H7G1 109.5 . . ? C5G C7G H7G2 109.4 . . ? H7G1 C7G H7G2 109.5 . . ? C5G C7G H7G3 109.5 . . ? H7G1 C7G H7G3 109.5 . . ? H7G2 C7G H7G3 109.5 . . ? C10G C8G C9G 110.0(5) . . ? C10G C8G C2G 111.4(5) . . ? C9G C8G C2G 114.4(5) . . ? C10G C8G H8G 106.9 . . ? C9G C8G H8G 106.9 . . ? C2G C8G H8G 106.8 . . ? C8G C9G H9G1 109.5 . . ? C8G C9G H9G2 109.5 . . ? H9G1 C9G H9G2 109.5 . . ? C8G C9G H9G3 109.5 . . ? H9G1 C9G H9G3 109.5 . . ? H9G2 C9G H9G3 109.5 . . ? C8G C10G H10B 109.5 . . ? C8G C10G H10C 109.5 . . ? H10B C10G H10C 109.5 . . ? C8G C10G H10D 109.5 . . ? H10B C10G H10D 109.5 . . ? H10C C10G H10D 109.5 . . ? 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 179.4(4) . . . . ? C6A C1A C2A C3A -1.1(7) . . . . ? O1A C1A C2A C28A 3.7(7) . . . . ? C6A C1A C2A C28A -176.7(4) . . . . ? C1A C2A C3A C4A 0.3(7) . . . . ? C28A C2A C3A C4A 176.0(4) . . . . ? C2A C3A C4A C5A 0.2(7) . . . . ? C2A C3A C4A C29A -177.8(4) . . . . ? C3A C4A C5A C6A -0.1(7) . . . . ? C29A C4A C5A C6A 177.9(5) . . . . ? C4A C5A C6A C1A -0.6(7) . . . . ? C4A C5A C6A C7A -177.3(4) . . . . ? O1A C1A C6A C5A -179.3(4) . . . . ? C2A C1A C6A C5A 1.2(7) . . . . ? O1A C1A C6A C7A -2.7(7) . . . . ? C2A C1A C6A C7A 177.8(5) . . . . ? C5A C6A C7A C9A 84.1(5) . . . . ? C1A C6A C7A C9A -92.4(6) . . . . ? O2A C8A C9A C10A 179.8(4) . . . . ? C13A C8A C9A C10A -0.7(7) . . . . ? O2A C8A C9A C7A 4.2(7) . . . . ? C13A C8A C9A C7A -176.3(4) . . . . ? C6A C7A C9A C10A -87.2(5) . . . . ? C6A C7A C9A C8A 88.2(6) . . . . ? C8A C9A C10A C11A -1.4(8) . . . . ? C7A C9A C10A C11A 174.2(4) . . . . ? C9A C10A C11A C12A 2.3(7) . . . . ? C9A C10A C11A C37A -176.7(5) . . . . ? C10A C11A C12A C13A -1.1(7) . . . . ? C37A C11A C12A C13A 177.9(4) . . . . ? C11A C12A C13A C8A -0.9(7) . . . . ? C11A C12A C13A C14A -176.8(4) . . . . ? O2A C8A C13A C12A -178.7(4) . . . . ? C9A C8A C13A C12A 1.8(7) . . . . ? O2A C8A C13A C14A -2.9(7) . . . . ? C9A C8A C13A C14A 177.6(5) . . . . ? C12A C13A C14A C16A 85.9(6) . . . . ? C8A C13A C14A C16A -89.9(6) . . . . ? O3A C15A C16A C17A -178.1(4) . . . . ? C20A C15A C16A C17A 0.6(7) . . . . ? O3A C15A C16A C14A 5.5(7) . . . . ? C20A C15A C16A C14A -175.8(4) . . . . ? C13A C14A C16A C17A -87.9(6) . . . . ? C13A C14A C16A C15A 88.4(6) . . . . ? C15A C16A C17A C18A -1.7(7) . . . . ? C14A C16A C17A C18A 174.6(4) . . . . ? C16A C17A C18A C19A 1.1(7) . . . . ? C16A C17A C18A C45A -179.5(4) . . . . ? C17A C18A C19A C20A 0.7(7) . . . . ? C45A C18A C19A C20A -178.7(4) . . . . ? O3A C15A C20A C19A 179.7(4) . . . . ? C16A C15A C20A C19A 1.1(7) . . . . ? O3A C15A C20A C21A -2.3(7) . . . . ? C16A C15A C20A C21A 179.0(4) . . . . ? C18A C19A C20A C15A -1.7(7) . . . . ? C18A C19A C20A C21A -179.7(4) . . . . ? C15A C20A C21A C23A -92.3(6) . . . . ? C19A C20A C21A C23A 85.7(5) . . . . ? O4A C22A C23A C24A -178.3(4) . . . . ? C27A C22A C23A C24A 0.2(7) . . . . ? O4A C22A C23A C21A 3.6(7) . . . . ? C27A C22A C23A C21A -177.9(4) . . . . ? C20A C21A C23A C24A -91.2(5) . . . . ? C20A C21A C23A C22A 86.9(6) . . . . ? C22A C23A C24A C25A -0.9(7) . . . . ? C21A C23A C24A C25A 177.1(4) . . . . ? C23A C24A C25A C26A 1.4(7) . . . . ? C23A C24A C25A C53A -177.0(4) . . . . ? C24A C25A C26A C27A -1.1(7) . . . . ? C53A C25A C26A C27A 177.2(4) . . . . ? C25A C26A C27A C22A 0.4(7) . . . . ? C25A C26A C27A C28A -178.0(4) . . . . ? O4A C22A C27A C26A 178.6(4) . . . . ? C23A C22A C27A C26A 0.1(7) . . . . ? O4A C22A C27A C28A -3.1(7) . . . . ? C23A C22A C27A C28A 178.5(4) . . . . ? C3A C2A C28A C27A -84.0(6) . . . . ? C1A C2A C28A C27A 91.6(6) . . . . ? C26A C27A C28A C2A 90.5(6) . . . . ? C22A C27A C28A C2A -87.8(6) . . . . ? C3A C4A C29A O5A -5.6(8) . . . . ? C5A C4A C29A O5A 176.4(5) . . . . ? C3A C4A C29A C30A 176.2(5) . . . . ? C5A C4A C29A C30A -1.8(8) . . . . ? O5A C29A C30A C31A 14.7(8) . . . . ? C4A C29A C30A C31A -167.1(5) . . . . ? C29A C30A C31A C32A 71.5(7) . . . . ? C30A C31A C32A C33A 60.0(7) . . . . ? C31A C32A C33A C34A 166.7(5) . . . . ? C32A C33A C34A C35A 171.0(5) . . . . ? C33A C34A C35A C36A 58.5(8) . . . . ? C10A C11A C37A O6A -6.8(7) . . . . ? C12A C11A C37A O6A 174.3(5) . . . . ? C10A C11A C37A C38A 169.2(5) . . . . ? C12A C11A C37A C38A -9.7(7) . . . . ? O6A C37A C38A C39A 104.1(6) . . . . ? C11A C37A C38A C39A -72.0(6) . . . . ? C37A C38A C39A C40A -163.3(4) . . . . ? C38A C39A C40A C41A 179.5(5) . . . . ? C39A C40A C41A C42A -174.9(5) . . . . ? C40A C41A C42A C43A 175.4(5) . . . . ? C41A C42A C43A C44A 174.8(5) . . . . ? C19A C18A C45A O7A 178.7(5) . . . . ? C17A C18A C45A O7A -0.6(7) . . . . ? C19A C18A C45A C46A 0.8(7) . . . . ? C17A C18A C45A C46A -178.6(4) . . . . ? O7A C45A C46A C47A 3.8(7) . . . . ? C18A C45A C46A C47A -178.2(4) . . . . ? C45A C46A C47A C48A 178.2(4) . . . . ? C46A C47A C48A C49A 177.8(4) . . . . ? C47A C48A C49A C50A -172.5(5) . . . . ? C48A C49A C50A C51A 178.3(5) . . . . ? C49A C50A C51A C52A -179.4(5) . . . . ? C24A C25A C53A O8A 0.5(7) . . . . ? C26A C25A C53A O8A -177.8(5) . . . . ? C24A C25A C53A C54A 179.6(4) . . . . ? C26A C25A C53A C54A 1.3(7) . . . . ? O8A C53A C54A C55A 3.7(7) . . . . ? C25A C53A C54A C55A -175.4(4) . . . . ? C53A C54A C55A C56A 172.7(4) . . . . ? C54A C55A C56A C57A -178.3(5) . . . . ? C55A C56A C57A C58A 177.2(4) . . . . ? C56A C57A C58A C59A -170.9(5) . . . . ? C57A C58A C59A C60A 172.0(5) . . . . ? O1 C1 C2 C3 -179.6(4) . . . . ? C6 C1 C2 C3 0.6(7) . . . . ? O1 C1 C2 C28 -4.0(7) . . . . ? C6 C1 C2 C28 176.2(4) . . . . ? C1 C2 C3 C4 0.8(7) . . . . ? C28 C2 C3 C4 -175.0(4) . . . . ? C2 C3 C4 C5 -2.1(7) . . . . ? C2 C3 C4 C29 178.3(4) . . . . ? C3 C4 C5 C6 2.0(8) . . . . ? C29 C4 C5 C6 -178.4(5) . . . . ? C4 C5 C6 C1 -0.6(7) . . . . ? C4 C5 C6 C7 176.8(5) . . . . ? C2 C1 C6 C5 -0.7(7) . . . . ? O1 C1 C6 C5 179.5(4) . . . . ? C2 C1 C6 C7 -178.0(5) . . . . ? O1 C1 C6 C7 2.2(7) . . . . ? C5 C6 C7 C9 -85.8(5) . . . . ? C1 C6 C7 C9 91.5(6) . . . . ? O2 C8 C9 C10 -179.6(4) . . . . ? C13 C8 C9 C10 0.4(7) . . . . ? O2 C8 C9 C7 -4.2(7) . . . . ? C13 C8 C9 C7 175.7(4) . . . . ? C6 C7 C9 C10 87.3(5) . . . . ? C6 C7 C9 C8 -88.0(6) . . . . ? C8 C9 C10 C11 0.7(7) . . . . ? C7 C9 C10 C11 -174.7(4) . . . . ? C9 C10 C11 C12 -1.0(7) . . . . ? C9 C10 C11 C37 176.6(4) . . . . ? C10 C11 C12 C13 0.1(7) . . . . ? C37 C11 C12 C13 -177.4(4) . . . . ? C11 C12 C13 C8 1.0(7) . . . . ? C11 C12 C13 C14 177.9(5) . . . . ? O2 C8 C13 C12 178.7(4) . . . . ? C9 C8 C13 C12 -1.2(7) . . . . ? O2 C8 C13 C14 2.0(7) . . . . ? C9 C8 C13 C14 -178.0(5) . . . . ? C12 C13 C14 C16 -86.8(6) . . . . ? C8 C13 C14 C16 89.9(6) . . . . ? O3 C15 C16 C17 178.7(4) . . . . ? C20 C15 C16 C17 -1.1(7) . . . . ? O3 C15 C16 C14 -5.1(7) . . . . ? C20 C15 C16 C14 175.1(4) . . . . ? C13 C14 C16 C15 -88.0(6) . . . . ? C13 C14 C16 C17 88.3(6) . . . . ? C15 C16 C17 C18 1.3(7) . . . . ? C14 C16 C17 C18 -175.1(4) . . . . ? C16 C17 C18 C19 -0.2(7) . . . . ? C16 C17 C18 C45 -179.9(4) . . . . ? C17 C18 C19 C20 -1.1(7) . . . . ? C45 C18 C19 C20 178.6(4) . . . . ? C18 C19 C20 C15 1.2(7) . . . . ? C18 C19 C20 C21 -179.5(4) . . . . ? C16 C15 C20 C19 -0.1(7) . . . . ? O3 C15 C20 C19 -179.9(4) . . . . ? C16 C15 C20 C21 -179.3(4) . . . . ? O3 C15 C20 C21 0.9(7) . . . . ? C19 C20 C21 C23 -86.4(5) . . . . ? C15 C20 C21 C23 92.8(6) . . . . ? O4 C22 C23 C24 178.8(4) . . . . ? C27 C22 C23 C24 0.2(8) . . . . ? O4 C22 C23 C21 -3.3(7) . . . . ? C27 C22 C23 C21 178.2(4) . . . . ? C20 C21 C23 C24 90.9(5) . . . . ? C20 C21 C23 C22 -87.0(6) . . . . ? C22 C23 C24 C25 0.3(7) . . . . ? C21 C23 C24 C25 -177.6(4) . . . . ? C23 C24 C25 C26 -0.1(7) . . . . ? C23 C24 C25 C53 177.4(4) . . . . ? C24 C25 C26 C27 -0.8(8) . . . . ? C53 C25 C26 C27 -178.2(4) . . . . ? O4 C22 C27 C26 -179.5(4) . . . . ? C23 C22 C27 C26 -1.0(7) . . . . ? O4 C22 C27 C28 3.6(7) . . . . ? C23 C22 C27 C28 -177.9(5) . . . . ? C25 C26 C27 C22 1.3(7) . . . . ? C25 C26 C27 C28 178.3(4) . . . . ? C1 C2 C28 C27 -89.5(6) . . . . ? C3 C2 C28 C27 86.1(6) . . . . ? C22 C27 C28 C2 85.4(6) . . . . ? C26 C27 C28 C2 -91.4(6) . . . . ? C5 C4 C29 O5 -175.2(5) . . . . ? C3 C4 C29 O5 4.4(8) . . . . ? C5 C4 C29 C30 3.7(8) . . . . ? C3 C4 C29 C30 -176.7(5) . . . . ? O5 C29 C30 C31 -15.5(8) . . . . ? C4 C29 C30 C31 165.5(5) . . . . ? C29 C30 C31 C32 -72.0(7) . . . . ? C30 C31 C32 C33 -59.5(7) . . . . ? C31 C32 C33 C34 -167.6(5) . . . . ? C32 C33 C34 C35 -170.2(5) . . . . ? C33 C34 C35 C36 -60.0(8) . . . . ? C12 C11 C37 O6 -175.0(5) . . . . ? C10 C11 C37 O6 7.6(7) . . . . ? C12 C11 C37 C38 8.6(7) . . . . ? C10 C11 C37 C38 -168.8(4) . . . . ? O6 C37 C38 C39 -104.0(6) . . . . ? C11 C37 C38 C39 72.5(6) . . . . ? C37 C38 C39 C40 161.5(5) . . . . ? C38 C39 C40 C41 -179.3(5) . . . . ? C39 C40 C41 C42 174.9(5) . . . . ? C40 C41 C42 C43 -175.6(5) . . . . ? C41 C42 C43 C44 -176.2(5) . . . . ? C19 C18 C45 O7 -179.2(5) . . . . ? C17 C18 C45 O7 0.5(8) . . . . ? C19 C18 C45 C46 1.6(7) . . . . ? C17 C18 C45 C46 -178.7(4) . . . . ? O7 C45 C46 C47 -1.8(7) . . . . ? C18 C45 C46 C47 177.4(4) . . . . ? C45 C46 C47 C48 -179.9(4) . . . . ? C46 C47 C48 C49 -176.6(5) . . . . ? C47 C48 C49 C50 171.8(5) . . . . ? C48 C49 C50 C51 -178.1(5) . . . . ? C49 C50 C51 C52 179.3(5) . . . . ? C26 C25 C53 O8 174.7(5) . . . . ? C24 C25 C53 O8 -2.8(7) . . . . ? C26 C25 C53 C54 -5.5(7) . . . . ? C24 C25 C53 C54 177.1(4) . . . . ? O8 C53 C54 C55 -3.5(7) . . . . ? C25 C53 C54 C55 176.6(4) . . . . ? C53 C54 C55 C56 -167.8(4) . . . . ? C54 C55 C56 C57 176.7(5) . . . . ? C55 C56 C57 C58 -178.1(5) . . . . ? C56 C57 C58 C59 171.0(5) . . . . ? C57 C58 C59 C60 -171.7(6) . . . . ? O1H C1H C2H C8H -6.8(7) . . . . ? C6H C1H C2H C8H 177.4(5) . . . . ? O1H C1H C2H C3H -136.2(5) . . . . ? C6H C1H C2H C3H 48.1(6) . . . . ? C1H C2H C3H C4H -51.9(6) . . . . ? C8H C2H C3H C4H 179.3(5) . . . . ? C2H C3H C4H C5H 58.8(6) . . . . ? C3H C4H C5H C7H 178.2(5) . . . . ? C3H C4H C5H C6H -57.5(6) . . . . ? C4H C5H C6H C1H 51.5(6) . . . . ? C7H C5H C6H C1H 176.6(5) . . . . ? O1H C1H C6H C5H 135.2(5) . . . . ? C2H C1H C6H C5H -48.9(6) . . . . ? C1H C2H C8H C10H -76.1(6) . . . . ? C3H C2H C8H C10H 51.3(7) . . . . ? C1H C2H C8H C9H 156.3(5) . . . . ? C3H C2H C8H C9H -76.3(6) . . . . ? C6G C1G C2G C3G -50.2(6) . . . . ? C6G C1G C2G C8G 178.7(5) . . . . ? C1G C2G C3G O1G -134.6(5) . . . . ? C8G C2G C3G O1G -5.7(8) . . . . ? C1G C2G C3G C4G 48.2(6) . . . . ? C8G C2G C3G C4G 177.1(5) . . . . ? O1G C3G C4G C5G 131.3(6) . . . . ? C2G C3G C4G C5G -51.5(7) . . . . ? C3G C4G C5G C7G 178.2(5) . . . . ? C3G C4G C5G C6G 52.2(6) . . . . ? C2G C1G C6G C5G 56.1(6) . . . . ? C7G C5G C6G C1G -179.3(5) . . . . ? C4G C5G C6G C1G -54.8(6) . . . . ? C3G C2G C8G C10G 68.5(7) . . . . ? C1G C2G C8G C10G -164.3(5) . . . . ? C3G C2G C8G C9G -57.1(7) . . . . ? C1G C2G C8G C9G 70.2(7) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.40 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.346 _refine_diff_density_min -0.277 _refine_diff_density_rms 0.074 # Attachment '- 2b.cif' data_togr90anew _database_code_depnum_ccdc_archive 'CCDC 780766' #TrackingRef '- 2b.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60 H80 O8, C10 H14 O' _chemical_formula_sum 'C70 H94 O9' _chemical_formula_weight 1079.45 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 15.6292(3) _cell_length_b 23.7075(5) _cell_length_c 16.6136(4) _cell_angle_alpha 90.00 _cell_angle_beta 92.020(1) _cell_angle_gamma 90.00 _cell_volume 6152.0(2) _cell_formula_units_Z 4 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used 9196 _cell_measurement_theta_min 2.45 _cell_measurement_theta_max 31.48 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.58 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.165 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2344 _exptl_absorpt_coefficient_mu 0.075 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.9277 _exptl_absorpt_correction_T_max 0.9778 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 103(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1% _diffrn_reflns_number 108464 _diffrn_reflns_av_R_equivalents 0.0423 _diffrn_reflns_av_sigmaI/netI 0.0391 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.23 _diffrn_reflns_theta_max 26.30 _reflns_number_total 24972 _reflns_number_gt 18102 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kappa APEX 2 (Bruker-AXS)' _computing_cell_refinement 'SAINT-NT (Sheldrick, 2006)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia)' _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Distances were restrained to a target value of 1.54 (0.01) for C-C bonds and 1.33 (0.01) for C=C bonds regarding the bonds between C3G-C8G, C3G-C8I, C8G-C9G, C8I-C9I, C8G-C10G, C8I-C10I, C29A-C30A, C30A-C31A, C31A-C32A, C32A-C33A, C33A-C34A, C34A-C35A, C35A-C36A, C29-C30, C30-C31, C31-C32, C32-C33, C33-C34, C34-C35, C35-C36, C34-C35B and C35B-C36 of two disordered para-octanoyl residues and one terpene guest, respectively. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1557P)^2^+10.4304P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_number_reflns 24972 _refine_ls_number_parameters 1479 _refine_ls_number_restraints 22 _refine_ls_R_factor_all 0.1199 _refine_ls_R_factor_gt 0.0862 _refine_ls_wR_factor_ref 0.2824 _refine_ls_wR_factor_gt 0.2346 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.001 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.4955(2) 1.07063(15) -0.0569(2) 0.0235(8) Uani 1 1 d . . . H1 H 0.4466 1.0700 -0.0375 0.035 Uiso 1 1 calc R . . O2 O 0.5833(2) 1.07521(15) 0.0852(2) 0.0238(8) Uani 1 1 d . . . H2 H 0.5681 1.0798 0.0367 0.036 Uiso 1 1 calc R . . O3 O 0.4300(2) 1.06986(15) 0.1537(2) 0.0214(8) Uani 1 1 d . . . H3 H 0.4776 1.0684 0.1318 0.032 Uiso 1 1 calc R . . O4 O 0.3410(2) 1.07414(15) 0.0126(2) 0.0220(8) Uani 1 1 d . . . H4 H 0.3703 1.0750 0.0567 0.033 Uiso 1 1 calc R . . O5 O 0.6220(3) 0.86928(19) -0.2714(2) 0.0356(10) Uani 1 1 d . . . O6 O 0.7616(2) 0.84684(17) 0.1966(2) 0.0284(9) Uani 1 1 d . . . O7 O 0.3073(2) 0.86981(17) 0.3729(2) 0.0286(9) Uani 1 1 d . . . O8 O 0.1618(2) 0.84662(18) -0.1002(2) 0.0297(9) Uani 1 1 d . . . C1 C 0.5050(3) 1.0253(2) -0.1051(3) 0.0180(10) Uani 1 1 d . . . C2 C 0.4363(3) 1.0017(2) -0.1499(3) 0.0191(11) Uani 1 1 d . . . C3 C 0.4512(3) 0.9585(2) -0.2020(3) 0.0230(11) Uani 1 1 d . . . H3B H 0.4052 0.9435 -0.2342 0.028 Uiso 1 1 calc R . . C4 C 0.5347(3) 0.9357(3) -0.2088(3) 0.0253(12) Uani 1 1 d . . . C5 C 0.6020(3) 0.9581(2) -0.1624(3) 0.0206(11) Uani 1 1 d . . . H5 H 0.6579 0.9428 -0.1666 0.025 Uiso 1 1 calc R . . C6 C 0.5888(3) 1.0022(2) -0.1102(3) 0.0184(11) Uani 1 1 d . . . C7 C 0.6623(3) 1.0259(2) -0.0564(3) 0.0205(8) Uani 1 1 d . . . H7A H 0.7174 1.0187 -0.0822 0.025 Uiso 1 1 calc R . . H7B H 0.6554 1.0672 -0.0512 0.025 Uiso 1 1 calc R . . C8 C 0.6251(3) 1.0252(2) 0.0939(3) 0.0175(8) Uani 1 1 d . . . C9 C 0.6647(3) 0.9993(2) 0.0271(3) 0.0186(8) Uani 1 1 d . . . C10 C 0.7065(3) 0.9494(2) 0.0404(3) 0.0201(8) Uani 1 1 d . . . H10 H 0.7344 0.9324 -0.0034 0.024 Uiso 1 1 calc R . . C11 C 0.7106(3) 0.9218(2) 0.1159(3) 0.0180(8) Uani 1 1 d . . . C12 C 0.6701(3) 0.9491(2) 0.1805(3) 0.0196(8) Uani 1 1 d . . . H12 H 0.6726 0.9323 0.2324 0.024 Uiso 1 1 calc R . . C13 C 0.6274(3) 0.9991(2) 0.1695(3) 0.0170(8) Uani 1 1 d . . . C14 C 0.5813(3) 1.0267(2) 0.2407(3) 0.0186(8) Uani 1 1 d . . . H14A H 0.6150 1.0200 0.2913 0.022 Uiso 1 1 calc R . . H14B H 0.5777 1.0680 0.2320 0.022 Uiso 1 1 calc R . . C15 C 0.4219(3) 1.0248(2) 0.2035(3) 0.0167(10) Uani 1 1 d . . . C16 C 0.4914(3) 1.0028(2) 0.2485(3) 0.0168(10) Uani 1 1 d . . . C17 C 0.4771(3) 0.9592(2) 0.3011(3) 0.0173(10) Uani 1 1 d . . . H17 H 0.5236 0.9450 0.3335 0.021 Uiso 1 1 calc R . . C18 C 0.3964(3) 0.9355(2) 0.3082(3) 0.0187(10) Uani 1 1 d . . . C19 C 0.3271(3) 0.9574(2) 0.2611(3) 0.0181(10) Uani 1 1 d . . . H19 H 0.2716 0.9418 0.2661 0.022 Uiso 1 1 calc R . . C20 C 0.3386(3) 1.0008(2) 0.2084(3) 0.0161(10) Uani 1 1 d . . . C21 C 0.2653(3) 1.0231(2) 0.1539(3) 0.0194(10) Uani 1 1 d . . . H21A H 0.2101 1.0152 0.1792 0.023 Uiso 1 1 calc R . . H21B H 0.2709 1.0645 0.1483 0.023 Uiso 1 1 calc R . . C22 C 0.3018(3) 1.0222(2) 0.0041(3) 0.0166(10) Uani 1 1 d . . . C23 C 0.2646(3) 0.9962(2) 0.0709(3) 0.0173(10) Uani 1 1 d . . . C24 C 0.2258(3) 0.9438(2) 0.0586(3) 0.0210(11) Uani 1 1 d . . . H24 H 0.2011 0.9253 0.1028 0.025 Uiso 1 1 calc R . . C25 C 0.2221(3) 0.9177(2) -0.0168(3) 0.0204(11) Uani 1 1 d . . . C26 C 0.2595(3) 0.9454(2) -0.0820(3) 0.0204(11) Uani 1 1 d . . . H26 H 0.2571 0.9284 -0.1338 0.024 Uiso 1 1 calc R . . C27 C 0.2995(3) 0.9969(2) -0.0713(3) 0.0185(10) Uani 1 1 d . . . C28 C 0.3450(3) 1.0239(2) -0.1426(3) 0.0186(10) Uani 1 1 d . . . H28A H 0.3118 1.0158 -0.1931 0.022 Uiso 1 1 calc R . . H28B H 0.3467 1.0653 -0.1352 0.022 Uiso 1 1 calc R . . C29 C 0.5523(3) 0.8901(3) -0.2669(3) 0.0376(12) Uani 1 1 d D . . C30 C 0.4861(5) 0.8788(3) -0.3343(3) 0.0538(15) Uani 1 1 d D . . H30A H 0.4391 0.9067 -0.3340 0.065 Uiso 1 1 calc R . . H30B H 0.5125 0.8794 -0.3876 0.065 Uiso 1 1 calc R . . C31 C 0.4558(5) 0.8229(4) -0.3149(6) 0.105(4) Uani 1 1 d D . . H31A H 0.5068 0.7981 -0.3112 0.125 Uiso 1 1 calc R . . H31B H 0.4209 0.8098 -0.3622 0.125 Uiso 1 1 calc R . . C32 C 0.4049(5) 0.8108(3) -0.2423(4) 0.0596(17) Uani 1 1 d D B . H32A H 0.3579 0.8386 -0.2403 0.071 Uiso 1 1 calc R . . H32B H 0.4423 0.8164 -0.1937 0.071 Uiso 1 1 calc R . . C33 C 0.3667(5) 0.7523(4) -0.2389(6) 0.096(4) Uani 1 1 d D . . H33A H 0.4133 0.7244 -0.2436 0.116 Uiso 1 1 calc R A 1 H33B H 0.3269 0.7474 -0.2861 0.116 Uiso 1 1 calc R A 1 C34 C 0.3169(5) 0.7389(4) -0.1605(6) 0.081(3) Uani 0.416(16) 1 d PD B 1 H34A H 0.3287 0.7747 -0.1315 0.097 Uiso 0.416(16) 1 calc PR B 1 H34B H 0.2580 0.7439 -0.1832 0.097 Uiso 0.416(16) 1 calc PR B 1 C35 C 0.2949(8) 0.7016(5) -0.0859(8) 0.074(7) Uani 0.416(16) 1 d PD B 1 H35A H 0.3485 0.6831 -0.0663 0.088 Uiso 0.416(16) 1 calc PR B 1 H35B H 0.2767 0.7272 -0.0427 0.088 Uiso 0.416(16) 1 calc PR B 1 C36 C 0.2282(5) 0.6568(4) -0.0960(6) 0.093(3) Uani 0.416(16) 1 d PD B 1 H36A H 0.1742 0.6739 -0.1153 0.139 Uiso 0.416(16) 1 calc PR B 1 H36B H 0.2200 0.6382 -0.0442 0.139 Uiso 0.416(16) 1 calc PR B 1 H36C H 0.2468 0.6289 -0.1353 0.139 Uiso 0.416(16) 1 calc PR B 1 C34B C 0.3169(5) 0.7389(4) -0.1605(6) 0.081(3) Uani 0.584(16) 1 d P B 2 H34C H 0.3567 0.7417 -0.1130 0.097 Uiso 0.584(16) 1 calc PR B 2 H34D H 0.2709 0.7671 -0.1543 0.097 Uiso 0.584(16) 1 calc PR B 2 C35B C 0.2786(6) 0.6809(4) -0.1641(6) 0.045(3) Uani 0.584(16) 1 d PD B 2 H35C H 0.3261 0.6543 -0.1733 0.054 Uiso 0.584(16) 1 calc PR B 2 H35D H 0.2405 0.6796 -0.2130 0.054 Uiso 0.584(16) 1 calc PR B 2 C36B C 0.2282(5) 0.6568(4) -0.0960(6) 0.093(3) Uani 0.584(16) 1 d P B 2 H36D H 0.2569 0.6664 -0.0444 0.139 Uiso 0.584(16) 1 calc PR B 2 H36E H 0.2249 0.6157 -0.1015 0.139 Uiso 0.584(16) 1 calc PR B 2 H36F H 0.1703 0.6727 -0.0981 0.139 Uiso 0.584(16) 1 calc PR B 2 C37 C 0.7555(3) 0.8677(2) 0.1303(3) 0.0222(8) Uani 1 1 d . . . C38 C 0.7964(3) 0.8399(2) 0.0577(3) 0.0273(9) Uani 1 1 d . . . H38A H 0.8424 0.8648 0.0388 0.033 Uiso 1 1 calc R . . H38B H 0.7526 0.8366 0.0135 0.033 Uiso 1 1 calc R . . C39 C 0.8345(4) 0.7809(3) 0.0752(4) 0.0344(11) Uani 1 1 d . . . H39A H 0.8741 0.7711 0.0321 0.041 Uiso 1 1 calc R . . H39B H 0.8685 0.7824 0.1266 0.041 Uiso 1 1 calc R . . C40 C 0.7677(4) 0.7345(3) 0.0807(4) 0.0395(12) Uani 1 1 d . . . H40A H 0.7323 0.7339 0.0301 0.047 Uiso 1 1 calc R . . H40B H 0.7295 0.7434 0.1253 0.047 Uiso 1 1 calc R . . C41 C 0.8064(4) 0.6758(3) 0.0950(4) 0.0374(11) Uani 1 1 d . . . H41A H 0.7616 0.6472 0.0832 0.045 Uiso 1 1 calc R . . H41B H 0.8524 0.6700 0.0563 0.045 Uiso 1 1 calc R . . C42 C 0.8436(4) 0.6656(3) 0.1800(4) 0.0435(12) Uani 1 1 d . . . H42A H 0.7989 0.6736 0.2192 0.052 Uiso 1 1 calc R . . H42B H 0.8914 0.6923 0.1906 0.052 Uiso 1 1 calc R . . C43 C 0.8766(4) 0.6045(3) 0.1932(4) 0.0453(13) Uani 1 1 d . . . H43A H 0.8290 0.5776 0.1836 0.054 Uiso 1 1 calc R . . H43B H 0.9215 0.5961 0.1543 0.054 Uiso 1 1 calc R . . C44 C 0.9127(5) 0.5974(4) 0.2774(5) 0.0598(17) Uani 1 1 d . . . H44A H 0.9591 0.6246 0.2873 0.090 Uiso 1 1 calc R . . H44B H 0.9351 0.5590 0.2842 0.090 Uiso 1 1 calc R . . H44C H 0.8676 0.6039 0.3158 0.090 Uiso 1 1 calc R . . C45 C 0.3795(3) 0.8870(2) 0.3631(3) 0.0212(8) Uani 1 1 d . . . C46 C 0.4567(3) 0.8594(2) 0.4057(3) 0.0274(9) Uani 1 1 d . . . H46A H 0.4798 0.8851 0.4481 0.033 Uiso 1 1 calc R . . H46B H 0.5020 0.8534 0.3664 0.033 Uiso 1 1 calc R . . C47 C 0.4335(3) 0.8020(2) 0.4444(4) 0.0289(10) Uani 1 1 d . . . H47A H 0.3909 0.8083 0.4862 0.035 Uiso 1 1 calc R . . H47B H 0.4073 0.7770 0.4027 0.035 Uiso 1 1 calc R . . C48 C 0.5127(3) 0.7731(2) 0.4826(3) 0.0274(9) Uani 1 1 d . . . H48A H 0.5567 0.7691 0.4416 0.033 Uiso 1 1 calc R . . H48B H 0.5368 0.7972 0.5265 0.033 Uiso 1 1 calc R . . C49 C 0.4923(4) 0.7160(3) 0.5159(4) 0.0358(11) Uani 1 1 d . . . H49A H 0.4746 0.6906 0.4709 0.043 Uiso 1 1 calc R . . H49B H 0.4435 0.7194 0.5520 0.043 Uiso 1 1 calc R . . C50 C 0.5693(4) 0.6892(3) 0.5633(4) 0.0379(11) Uani 1 1 d . . . H50A H 0.6212 0.6907 0.5296 0.045 Uiso 1 1 calc R . . H50B H 0.5819 0.7120 0.6122 0.045 Uiso 1 1 calc R . . C51 C 0.5538(4) 0.6279(3) 0.5884(4) 0.0393(12) Uani 1 1 d . . . H51A H 0.5361 0.6055 0.5403 0.047 Uiso 1 1 calc R . . H51B H 0.5067 0.6266 0.6266 0.047 Uiso 1 1 calc R . . C52 C 0.6348(4) 0.6017(3) 0.6281(4) 0.0495(14) Uani 1 1 d . . . H52A H 0.6830 0.6064 0.5926 0.074 Uiso 1 1 calc R . . H52B H 0.6251 0.5614 0.6375 0.074 Uiso 1 1 calc R . . H52C H 0.6478 0.6205 0.6796 0.074 Uiso 1 1 calc R . . C53 C 0.1788(3) 0.8624(2) -0.0324(3) 0.0253(9) Uani 1 1 d . . . C54 C 0.1618(5) 0.8245(3) 0.0381(4) 0.0482(14) Uani 1 1 d . . . H54A H 0.1523 0.8483 0.0859 0.058 Uiso 1 1 calc R . . H54B H 0.2136 0.8014 0.0499 0.058 Uiso 1 1 calc R . . C55 C 0.0845(4) 0.7847(3) 0.0254(4) 0.0374(11) Uani 1 1 d . . . H55A H 0.0325 0.8077 0.0141 0.045 Uiso 1 1 calc R . . H55B H 0.0937 0.7609 -0.0225 0.045 Uiso 1 1 calc R . . C56 C 0.0692(4) 0.7468(3) 0.0968(4) 0.0451(13) Uani 1 1 d . . . H56A H 0.0114 0.7298 0.0907 0.054 Uiso 1 1 calc R . . H56B H 0.0709 0.7698 0.1466 0.054 Uiso 1 1 calc R . . C57 C 0.1358(4) 0.6997(3) 0.1050(4) 0.0403(12) Uani 1 1 d . . . H57A H 0.1369 0.6787 0.0536 0.048 Uiso 1 1 calc R . . H57B H 0.1930 0.7169 0.1146 0.048 Uiso 1 1 calc R . . C58 C 0.1195(4) 0.6581(3) 0.1729(4) 0.0463(13) Uani 1 1 d . . . H58A H 0.0598 0.6443 0.1677 0.056 Uiso 1 1 calc R . . H58B H 0.1266 0.6777 0.2254 0.056 Uiso 1 1 calc R . . C59 C 0.1808(4) 0.6079(3) 0.1713(4) 0.0453(13) Uani 1 1 d . . . H59A H 0.2402 0.6216 0.1801 0.054 Uiso 1 1 calc R . . H59B H 0.1765 0.5900 0.1174 0.054 Uiso 1 1 calc R . . C60 C 0.1612(5) 0.5636(3) 0.2359(4) 0.0500(14) Uani 1 1 d . . . H60A H 0.1775 0.5784 0.2893 0.075 Uiso 1 1 calc R . . H60B H 0.1939 0.5291 0.2259 0.075 Uiso 1 1 calc R . . H60C H 0.0999 0.5549 0.2335 0.075 Uiso 1 1 calc R . . O1A O 0.0053(2) 0.20826(15) 0.5557(2) 0.0249(8) Uani 1 1 d . . . H1A H 0.0572 0.2054 0.5449 0.037 Uiso 1 1 calc R . . O2A O -0.0835(2) 0.20502(14) 0.4139(2) 0.0226(8) Uani 1 1 d . . . H2A H -0.0494 0.2059 0.4541 0.034 Uiso 1 1 calc R . . O3A O 0.0694(2) 0.20990(15) 0.3449(2) 0.0233(8) Uani 1 1 d . . . H3A H 0.0170 0.2033 0.3495 0.035 Uiso 1 1 calc R . . O4A O 0.1599(2) 0.20500(15) 0.4862(2) 0.0220(8) Uani 1 1 d . . . H4A H 0.1248 0.2058 0.4467 0.033 Uiso 1 1 calc R . . O5A O -0.1214(2) 0.41214(18) 0.7680(2) 0.0311(9) Uani 1 1 d . . . O6A O -0.2633(2) 0.43298(17) 0.3032(2) 0.0278(9) Uani 1 1 d . . . O7A O 0.1928(2) 0.41319(18) 0.1316(2) 0.0322(10) Uani 1 1 d . . . O8A O 0.3379(2) 0.43262(19) 0.6002(2) 0.0313(9) Uani 1 1 d . . . C1A C -0.0057(3) 0.2542(2) 0.6047(3) 0.0174(10) Uani 1 1 d . . . C2A C -0.0880(3) 0.2764(2) 0.6085(3) 0.0178(10) Uani 1 1 d . . . C3A C -0.1007(3) 0.3206(2) 0.6610(3) 0.0218(12) Uani 1 1 d . . . H3C H -0.1564 0.3362 0.6648 0.026 Uiso 1 1 calc R . . C4A C -0.0322(3) 0.3431(3) 0.7094(3) 0.0253(12) Uani 1 1 d . . . C5A C 0.0485(3) 0.3210(2) 0.7014(3) 0.0218(11) Uani 1 1 d . . . H5A H 0.0949 0.3367 0.7323 0.026 Uiso 1 1 calc R . . C6A C 0.0644(3) 0.2763(2) 0.6494(3) 0.0174(10) Uani 1 1 d . . . C7A C 0.1555(3) 0.2544(2) 0.6414(3) 0.0198(10) Uani 1 1 d . . . H7A1 H 0.1889 0.2620 0.6919 0.024 Uiso 1 1 calc R . . H7A2 H 0.1539 0.2131 0.6331 0.024 Uiso 1 1 calc R . . C8A C -0.1250(3) 0.2563(2) 0.4065(3) 0.015 Uani 1 1 d . . . C9A C -0.1275(3) 0.2806(2) 0.3290(3) 0.015 Uani 1 1 d . . . C10A C -0.1718(3) 0.3322(2) 0.3198(3) 0.0155(7) Uani 1 1 d . . . H10A H -0.1744 0.3503 0.2688 0.019 Uiso 1 1 calc R . . C11A C -0.2115(3) 0.3565(2) 0.3844(3) 0.0174(7) Uani 1 1 d . . . C12A C -0.2085(3) 0.3320(2) 0.4590(3) 0.0155(7) Uani 1 1 d . . . H12A H -0.2356 0.3497 0.5026 0.019 Uiso 1 1 calc R . . C13A C -0.1647(3) 0.2796(2) 0.4709(3) 0.0150(7) Uani 1 1 d . . . C14A C -0.1610(3) 0.2545(2) 0.5558(3) 0.0176(7) Uani 1 1 d . . . H14C H -0.2155 0.2628 0.5819 0.021 Uiso 1 1 calc R . . H14D H -0.1558 0.2130 0.5515 0.021 Uiso 1 1 calc R . . C15A C 0.0793(3) 0.2567(2) 0.2967(3) 0.0138(9) Uani 1 1 d . . . C16A C 0.1603(3) 0.2790(2) 0.2920(3) 0.0157(10) Uani 1 1 d . . . C17A C 0.1726(3) 0.3250(2) 0.2404(3) 0.0145(10) Uani 1 1 d . . . H17A H 0.2278 0.3413 0.2371 0.017 Uiso 1 1 calc R . . C18A C 0.1046(3) 0.3468(2) 0.1940(3) 0.0153(10) Uani 1 1 d . . . C19A C 0.0225(3) 0.32418(19) 0.2012(3) 0.0147(10) Uani 1 1 d . . . H19A H -0.0245 0.3403 0.1715 0.018 Uiso 1 1 calc R . . C20A C 0.0090(3) 0.2777(2) 0.2520(3) 0.0150(10) Uani 1 1 d . . . C21A C -0.0822(3) 0.2557(2) 0.2594(3) 0.016 Uani 1 1 d . . . H21C H -0.1153 0.2644 0.2090 0.019 Uiso 1 1 calc R . . H21D H -0.0804 0.2142 0.2656 0.019 Uiso 1 1 calc R . . C22A C 0.1982(3) 0.2571(2) 0.4953(3) 0.0184(10) Uani 1 1 d . . . C23A C 0.1992(3) 0.2818(2) 0.5720(3) 0.0182(10) Uani 1 1 d . . . C24A C 0.2405(3) 0.3335(2) 0.5824(3) 0.0203(11) Uani 1 1 d . . . H24A H 0.2440 0.3502 0.6343 0.024 Uiso 1 1 calc R . . C25A C 0.2768(3) 0.3610(2) 0.5175(3) 0.0196(11) Uani 1 1 d . . . C26A C 0.2736(3) 0.3354(2) 0.4417(3) 0.0187(10) Uani 1 1 d . . . H26A H 0.2977 0.3542 0.3974 0.022 Uiso 1 1 calc R . . C27A C 0.2360(3) 0.2828(2) 0.4300(3) 0.0169(10) Uani 1 1 d . . . C28A C 0.2349(3) 0.2579(2) 0.3452(3) 0.0174(10) Uani 1 1 d . . . H28C H 0.2892 0.2675 0.3196 0.021 Uiso 1 1 calc R . . H28D H 0.2316 0.2163 0.3490 0.021 Uiso 1 1 calc R . . C29A C -0.0505(3) 0.3892(3) 0.7671(3) 0.0328(11) Uani 1 1 d D . . C30A C 0.0169(4) 0.4066(3) 0.8282(4) 0.081(3) Uani 1 1 d D . . H30C H -0.0068 0.4026 0.8824 0.097 Uiso 1 1 calc R . . H30D H 0.0656 0.3801 0.8251 0.097 Uiso 1 1 calc R . . C31A C 0.0494(4) 0.4637(3) 0.8205(3) 0.0505(15) Uani 1 1 d D . . H31C H 0.0901 0.4721 0.8659 0.061 Uiso 1 1 calc R . . H31D H 0.0014 0.4909 0.8224 0.061 Uiso 1 1 calc R . . C32A C 0.0941(4) 0.4700(2) 0.7416(3) 0.0403(11) Uani 1 1 d D . . H32E H 0.0525 0.4661 0.6956 0.048 Uiso 1 1 calc R . . H32F H 0.1387 0.4407 0.7369 0.048 Uiso 1 1 calc R . . C33A C 0.1344(4) 0.5286(3) 0.7420(4) 0.0569(17) Uani 1 1 d D . . H33C H 0.1754 0.5318 0.7886 0.068 Uiso 1 1 calc R . . H33D H 0.0891 0.5573 0.7485 0.068 Uiso 1 1 calc R . . C34A C 0.1821(5) 0.5408(3) 0.6627(5) 0.0590(17) Uani 1 1 d D . . H34E H 0.2290 0.5131 0.6575 0.071 Uiso 1 1 calc R . . H34F H 0.1416 0.5357 0.6160 0.071 Uiso 1 1 calc R . . C35A C 0.2188(5) 0.5997(3) 0.6606(5) 0.0671(19) Uani 1 1 d D . . H35E H 0.1723 0.6271 0.6694 0.081 Uiso 1 1 calc R . . H35F H 0.2617 0.6038 0.7055 0.081 Uiso 1 1 calc R . . C36A C 0.2605(7) 0.6139(5) 0.5832(6) 0.119(4) Uani 1 1 d D . . H36G H 0.3085 0.5882 0.5752 0.179 Uiso 1 1 calc R . . H36H H 0.2816 0.6529 0.5856 0.179 Uiso 1 1 calc R . . H36I H 0.2186 0.6101 0.5383 0.179 Uiso 1 1 calc R . . C37A C -0.2585(3) 0.4117(2) 0.3708(3) 0.0206(8) Uani 1 1 d . . . C38A C -0.3020(3) 0.4390(2) 0.4407(3) 0.0278(9) Uani 1 1 d . . . H38C H -0.3498 0.4144 0.4566 0.033 Uiso 1 1 calc R . . H38D H -0.2605 0.4410 0.4870 0.033 Uiso 1 1 calc R . . C39A C -0.3369(5) 0.4973(3) 0.4249(4) 0.0430(13) Uani 1 1 d . . . H39C H -0.3710 0.4967 0.3735 0.052 Uiso 1 1 calc R . . H39D H -0.3761 0.5071 0.4682 0.052 Uiso 1 1 calc R . . C40A C -0.2715(4) 0.5424(3) 0.4201(4) 0.0469(13) Uani 1 1 d . . . H40C H -0.2324 0.5325 0.3766 0.056 Uiso 1 1 calc R . . H40D H -0.2371 0.5427 0.4713 0.056 Uiso 1 1 calc R . . C41A C -0.3056(4) 0.6023(3) 0.4043(4) 0.0466(13) Uani 1 1 d . . . H41C H -0.3512 0.6104 0.4426 0.056 Uiso 1 1 calc R . . H41D H -0.2587 0.6296 0.4149 0.056 Uiso 1 1 calc R . . C42A C -0.3412(4) 0.6110(3) 0.3196(4) 0.0402(11) Uani 1 1 d . . . H42C H -0.3882 0.5837 0.3089 0.048 Uiso 1 1 calc R . . H42D H -0.2957 0.6030 0.2812 0.048 Uiso 1 1 calc R . . C43A C -0.3758(4) 0.6720(3) 0.3042(4) 0.0490(14) Uani 1 1 d . . . H43C H -0.4205 0.6808 0.3431 0.059 Uiso 1 1 calc R . . H43D H -0.3287 0.6995 0.3123 0.059 Uiso 1 1 calc R . . C44A C -0.4123(5) 0.6768(4) 0.2209(5) 0.0593(16) Uani 1 1 d . . . H44D H -0.3683 0.6672 0.1826 0.089 Uiso 1 1 calc R . . H44E H -0.4320 0.7155 0.2112 0.089 Uiso 1 1 calc R . . H44F H -0.4608 0.6508 0.2139 0.089 Uiso 1 1 calc R . . C45A C 0.1197(3) 0.3960(2) 0.1409(3) 0.0188(8) Uani 1 1 d . . . C46A C 0.0447(3) 0.4247(2) 0.0987(3) 0.0232(8) Uani 1 1 d . . . H46C H 0.0009 0.4328 0.1388 0.028 Uiso 1 1 calc R . . H46D H 0.0189 0.3983 0.0586 0.028 Uiso 1 1 calc R . . C47A C 0.0660(3) 0.4789(2) 0.0565(3) 0.0249(9) Uani 1 1 d . . . H47C H 0.1084 0.4709 0.0151 0.030 Uiso 1 1 calc R . . H47D H 0.0929 0.5053 0.0961 0.030 Uiso 1 1 calc R . . C48A C -0.0116(3) 0.5074(2) 0.0165(3) 0.0242(9) Uani 1 1 d . . . H48C H -0.0563 0.5116 0.0568 0.029 Uiso 1 1 calc R . . H48D H -0.0349 0.4825 -0.0269 0.029 Uiso 1 1 calc R . . C49A C 0.0066(4) 0.5654(3) -0.0196(4) 0.0347(10) Uani 1 1 d . . . H49C H 0.0245 0.5914 0.0245 0.042 Uiso 1 1 calc R . . H49D H 0.0551 0.5619 -0.0561 0.042 Uiso 1 1 calc R . . C50A C -0.0686(4) 0.5910(3) -0.0658(4) 0.0361(11) Uani 1 1 d . . . H50C H -0.1192 0.5904 -0.0316 0.043 Uiso 1 1 calc R . . H50D H -0.0819 0.5677 -0.1141 0.043 Uiso 1 1 calc R . . C51A C -0.0514(4) 0.6529(3) -0.0926(4) 0.0430(13) Uani 1 1 d . . . H51C H -0.0310 0.6756 -0.0457 0.052 Uiso 1 1 calc R . . H51D H -0.0065 0.6535 -0.1332 0.052 Uiso 1 1 calc R . . C52A C -0.1342(5) 0.6779(3) -0.1284(4) 0.0510(14) Uani 1 1 d . . . H52D H -0.1514 0.6572 -0.1774 0.076 Uiso 1 1 calc R . . H52E H -0.1251 0.7177 -0.1416 0.076 Uiso 1 1 calc R . . H52F H -0.1794 0.6749 -0.0892 0.076 Uiso 1 1 calc R . . C53A C 0.3183(3) 0.4174(3) 0.5317(3) 0.0272(9) Uani 1 1 d . . . C54A C 0.3335(5) 0.4578(3) 0.4617(4) 0.0539(16) Uani 1 1 d . . . H54C H 0.3378 0.4354 0.4116 0.065 Uiso 1 1 calc R . . H54D H 0.2832 0.4829 0.4548 0.065 Uiso 1 1 calc R . . C55A C 0.4101(4) 0.4924(3) 0.4719(5) 0.0558(17) Uani 1 1 d . . . H55C H 0.4604 0.4675 0.4805 0.067 Uiso 1 1 calc R . . H55D H 0.4050 0.5161 0.5205 0.067 Uiso 1 1 calc R . . C56A C 0.4253(4) 0.5317(3) 0.3972(5) 0.0555(16) Uani 1 1 d . . . H56C H 0.4846 0.5464 0.4010 0.067 Uiso 1 1 calc R . . H56D H 0.4194 0.5090 0.3473 0.067 Uiso 1 1 calc R . . C57A C 0.3626(5) 0.5816(3) 0.3914(5) 0.0496(14) Uani 1 1 d . . . H57C H 0.3038 0.5667 0.3846 0.060 Uiso 1 1 calc R . . H57D H 0.3664 0.6028 0.4427 0.060 Uiso 1 1 calc R . . C58A C 0.3791(4) 0.6215(3) 0.3233(4) 0.0455(13) Uani 1 1 d . . . H58C H 0.3683 0.6014 0.2718 0.055 Uiso 1 1 calc R . . H58D H 0.4402 0.6325 0.3261 0.055 Uiso 1 1 calc R . . C59A C 0.3250(4) 0.6745(3) 0.3231(5) 0.0498(14) Uani 1 1 d . . . H59C H 0.2639 0.6637 0.3174 0.060 Uiso 1 1 calc R . . H59D H 0.3335 0.6937 0.3757 0.060 Uiso 1 1 calc R . . C60A C 0.3448(6) 0.7155(4) 0.2573(6) 0.078(2) Uani 1 1 d . . . H60D H 0.3979 0.7356 0.2716 0.117 Uiso 1 1 calc R . . H60E H 0.2978 0.7426 0.2506 0.117 Uiso 1 1 calc R . . H60F H 0.3516 0.6949 0.2068 0.117 Uiso 1 1 calc R . . O1G O 0.5349(3) 0.66508(19) -0.0449(3) 0.0441(12) Uani 1 1 d . . . C1G C 0.5409(3) 0.7153(3) -0.0406(3) 0.0286(13) Uani 1 1 d . . . C2G C 0.4962(4) 0.7491(3) 0.0220(3) 0.0350(14) Uani 1 1 d . . . H2G1 H 0.4932 0.7261 0.0715 0.042 Uiso 1 1 calc R C 1 H2G2 H 0.4367 0.7563 0.0022 0.042 Uiso 1 1 calc R C 1 C4G C 0.5560(5) 0.8374(3) -0.0310(5) 0.065(2) Uani 1 1 d . . . H4G1 H 0.5031 0.8511 -0.0547 0.078 Uiso 1 1 calc R D 1 H4G2 H 0.5913 0.8694 -0.0175 0.078 Uiso 1 1 d R . . C5G C 0.5995(5) 0.8020(3) -0.0905(4) 0.061(2) Uani 1 1 d . E . H5G H 0.6361 0.8208 -0.1262 0.073 Uiso 1 1 calc R . . C6G C 0.5926(4) 0.7477(3) -0.0986(3) 0.0360(14) Uani 1 1 d . . . C7G C 0.6322(6) 0.7143(4) -0.1616(5) 0.070(3) Uani 1 1 d . E . H7G1 H 0.6551 0.7397 -0.2021 0.106 Uiso 1 1 calc R . . H7G2 H 0.5892 0.6895 -0.1872 0.106 Uiso 1 1 calc R . . H7G3 H 0.6788 0.6916 -0.1377 0.106 Uiso 1 1 calc R . . C3G C 0.5380(4) 0.8055(3) 0.0439(4) 0.0547(16) Uani 0.474(14) 1 d PD E 1 H3G H 0.5945 0.7969 0.0714 0.066 Uiso 0.474(14) 1 calc PR E 1 C8G C 0.4918(9) 0.8473(5) 0.0973(8) 0.062(5) Uani 0.474(14) 1 d PD E 1 C9G C 0.4954(12) 0.8326(8) 0.1750(10) 0.094(10) Uani 0.474(14) 1 d PD E 1 H9G1 H 0.4723 0.8570 0.2142 0.113 Uiso 0.474(14) 1 calc PR E 1 H9G2 H 0.5211 0.7979 0.1911 0.113 Uiso 0.474(14) 1 calc PR E 1 C10G C 0.4521(7) 0.9018(5) 0.0663(8) 0.047(5) Uani 0.474(14) 1 d PD E 1 H10B H 0.4502 0.9292 0.1104 0.071 Uiso 0.474(14) 1 calc PR E 1 H10C H 0.3939 0.8944 0.0452 0.071 Uiso 0.474(14) 1 calc PR E 1 H10D H 0.4867 0.9171 0.0233 0.071 Uiso 0.474(14) 1 calc PR E 1 C3I C 0.5380(4) 0.8055(3) 0.0439(4) 0.0547(16) Uani 0.526(14) 1 d P E 2 H3GI H 0.5962 0.7945 0.0655 0.066 Uiso 0.526(14) 1 calc PR E 2 C8I C 0.4928(6) 0.8268(5) 0.1186(6) 0.062(5) Uani 0.526(14) 1 d PD E 2 C9I C 0.5301(6) 0.8339(5) 0.1910(5) 0.039(3) Uani 0.526(14) 1 d PD E 2 H9I1 H 0.4993 0.8509 0.2330 0.047 Uiso 0.526(14) 1 calc PR E 2 H9I2 H 0.5876 0.8220 0.2009 0.047 Uiso 0.526(14) 1 calc PR E 2 C10I C 0.4004(8) 0.8463(9) 0.1044(10) 0.102(9) Uani 0.526(14) 1 d PD E 2 H10E H 0.3665 0.8351 0.1502 0.153 Uiso 0.526(14) 1 calc PR E 2 H10F H 0.3765 0.8289 0.0551 0.153 Uiso 0.526(14) 1 calc PR E 2 H10G H 0.3991 0.8875 0.0987 0.153 Uiso 0.526(14) 1 calc PR E 2 O1H O -0.0272(3) 0.61520(18) 0.5526(2) 0.0410(11) Uani 1 1 d . . . C1H C -0.0400(3) 0.5641(3) 0.5454(3) 0.0247(12) Uani 1 1 d . . . C2H C -0.0010(4) 0.5322(3) 0.4789(3) 0.0332(14) Uani 1 1 d . . . H2H1 H 0.0552 0.5491 0.4676 0.040 Uiso 1 1 calc R . . H2H2 H -0.0381 0.5361 0.4296 0.040 Uiso 1 1 calc R . . C3H C 0.0114(3) 0.46954(17) 0.4973(3) 0.0221(8) Uani 1 1 d . . . H3H H 0.0536 0.4666 0.5438 0.026 Uiso 1 1 calc R . . C4H C -0.0737(3) 0.4451(2) 0.5248(4) 0.0372(13) Uani 1 1 d . . . H4H1 H -0.1150 0.4437 0.4782 0.045 Uiso 1 1 calc R . . H4H2 H -0.0643 0.4060 0.5441 0.045 Uiso 1 1 calc R . . C5H C -0.1110(4) 0.4792(2) 0.5903(4) 0.0350(13) Uani 1 1 d . . . H5H H -0.1481 0.4610 0.6262 0.042 Uiso 1 1 calc R . . C6H C -0.0949(4) 0.5344(2) 0.6014(3) 0.0301(13) Uani 1 1 d . . . C7H C -0.1324(4) 0.5691(3) 0.6688(4) 0.0442(16) Uani 1 1 d . . . H7H1 H -0.1758 0.5468 0.6956 0.066 Uiso 1 1 calc R . . H7H2 H -0.1587 0.6034 0.6462 0.066 Uiso 1 1 calc R . . H7H3 H -0.0867 0.5794 0.7080 0.066 Uiso 1 1 calc R . . C8H C 0.0456(3) 0.4348(2) 0.4288(3) 0.0336(10) Uani 1 1 d . . . C9H C 0.0754(6) 0.4585(3) 0.3642(4) 0.071(2) Uani 1 1 d . . . H9H1 H 0.0980 0.4358 0.3229 0.085 Uiso 1 1 calc R . . H9H2 H 0.0745 0.4984 0.3588 0.085 Uiso 1 1 calc R . . C10H C 0.0450(4) 0.3728(3) 0.4415(4) 0.0432(15) Uani 1 1 d . . . H10H H -0.0143 0.3595 0.4428 0.065 Uiso 1 1 calc R . . H10I H 0.0749 0.3638 0.4927 0.065 Uiso 1 1 calc R . . H10J H 0.0739 0.3542 0.3974 0.065 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.028(2) 0.0195(19) 0.0228(19) 0.0001(16) 0.0069(16) -0.0009(16) O2 0.0238(19) 0.020(2) 0.027(2) -0.0016(16) 0.0001(16) 0.0024(15) O3 0.0271(19) 0.0172(19) 0.0204(19) -0.0009(15) 0.0070(16) 0.0022(15) O4 0.0223(18) 0.021(2) 0.0231(19) -0.0020(15) 0.0024(15) -0.0038(15) O5 0.033(2) 0.048(3) 0.026(2) 0.0137(19) 0.0043(17) -0.016(2) O6 0.033(2) 0.031(2) 0.0212(19) -0.0046(17) -0.0009(16) -0.0092(18) O7 0.0195(18) 0.037(2) 0.029(2) -0.0158(18) 0.0032(15) 0.0037(17) O8 0.035(2) 0.033(2) 0.0211(19) 0.0019(17) -0.0001(16) 0.0114(18) C1 0.018(2) 0.023(3) 0.013(2) -0.007(2) 0.0019(19) -0.006(2) C2 0.017(2) 0.025(3) 0.016(2) -0.008(2) 0.004(2) -0.005(2) C3 0.018(2) 0.036(3) 0.014(2) -0.004(2) 0.001(2) -0.004(2) C4 0.023(3) 0.038(3) 0.016(3) 0.006(2) 0.001(2) -0.010(2) C5 0.020(2) 0.029(3) 0.013(2) -0.003(2) 0.0048(19) -0.008(2) C6 0.012(2) 0.026(3) 0.018(3) -0.008(2) 0.0042(19) -0.003(2) C7 0.0176(18) 0.027(2) 0.018(2) -0.0042(16) 0.0051(15) 0.0007(15) C8 0.0119(16) 0.0216(19) 0.0188(19) 0.0014(15) 0.0001(14) 0.0041(14) C9 0.0142(17) 0.023(2) 0.019(2) 0.0053(15) 0.0066(14) 0.0061(14) C10 0.0105(16) 0.032(2) 0.0181(19) 0.0006(16) -0.0009(14) -0.0005(15) C11 0.0126(16) 0.023(2) 0.0183(19) -0.0023(15) 0.0029(14) 0.0004(14) C12 0.0129(17) 0.033(2) 0.0123(18) 0.0011(16) -0.0014(14) 0.0028(15) C13 0.0116(16) 0.025(2) 0.0145(18) 0.0021(15) -0.0008(14) 0.0054(14) C14 0.0183(18) 0.0176(18) 0.020(2) 0.0038(15) 0.0000(15) 0.0030(14) C15 0.017(2) 0.016(2) 0.017(3) 0.003(2) 0.0018(19) 0.0008(19) C16 0.019(2) 0.013(2) 0.019(3) 0.005(2) 0.003(2) -0.0007(19) C17 0.012(2) 0.017(2) 0.023(3) 0.005(2) -0.0015(18) -0.0062(19) C18 0.018(2) 0.019(2) 0.019(3) -0.002(2) 0.006(2) 0.000(2) C19 0.018(2) 0.022(3) 0.015(2) 0.004(2) 0.0030(19) 0.000(2) C20 0.012(2) 0.016(2) 0.020(3) 0.004(2) 0.0054(19) -0.0036(19) C21 0.020(2) 0.024(3) 0.014(2) -0.002(2) 0.004(2) -0.003(2) C22 0.013(2) 0.024(3) 0.013(2) -0.004(2) 0.0030(18) -0.004(2) C23 0.016(2) 0.024(3) 0.012(2) -0.005(2) 0.0026(19) -0.004(2) C24 0.020(2) 0.030(3) 0.013(2) -0.004(2) 0.0043(19) 0.000(2) C25 0.020(2) 0.022(3) 0.019(3) -0.001(2) 0.004(2) 0.002(2) C26 0.018(2) 0.029(3) 0.014(2) 0.000(2) 0.0037(19) -0.004(2) C27 0.019(2) 0.020(3) 0.016(2) -0.006(2) 0.0016(19) -0.005(2) C28 0.017(2) 0.022(3) 0.017(2) -0.009(2) 0.0030(19) -0.007(2) C29 0.025(2) 0.063(3) 0.025(2) 0.017(2) 0.0011(18) -0.013(2) C30 0.074(4) 0.056(4) 0.031(3) -0.012(3) 0.006(3) -0.015(3) C31 0.064(5) 0.145(9) 0.108(7) -0.072(6) 0.048(5) -0.074(5) C32 0.062(4) 0.060(4) 0.057(4) 0.010(3) -0.002(3) -0.010(3) C33 0.032(3) 0.091(6) 0.165(9) 0.086(6) -0.012(4) -0.012(3) C34 0.034(3) 0.066(5) 0.140(8) -0.017(5) -0.016(4) 0.011(3) C35 0.032(7) 0.096(14) 0.092(14) 0.059(12) -0.007(8) -0.014(8) C36 0.047(4) 0.117(7) 0.116(8) -0.052(6) 0.026(4) -0.023(4) C34B 0.034(3) 0.066(5) 0.140(8) -0.017(5) -0.016(4) 0.011(3) C35B 0.027(4) 0.047(6) 0.061(7) -0.007(5) -0.008(4) -0.014(4) C36B 0.047(4) 0.117(7) 0.116(8) -0.052(6) 0.026(4) -0.023(4) C37 0.0182(18) 0.028(2) 0.020(2) -0.0013(17) -0.0012(15) -0.0026(16) C38 0.028(2) 0.028(2) 0.025(2) -0.0028(18) 0.0006(17) -0.0071(18) C39 0.042(3) 0.030(2) 0.031(3) -0.0043(19) -0.001(2) -0.007(2) C40 0.043(3) 0.034(3) 0.041(3) 0.004(2) -0.012(2) 0.000(2) C41 0.046(3) 0.029(2) 0.036(3) 0.006(2) -0.002(2) 0.001(2) C42 0.047(3) 0.044(3) 0.040(3) 0.004(2) 0.001(2) -0.001(2) C43 0.045(3) 0.054(3) 0.037(3) 0.005(2) 0.005(2) -0.001(3) C44 0.055(4) 0.068(4) 0.057(4) -0.024(3) 0.011(3) -0.001(3) C45 0.0227(19) 0.023(2) 0.0182(19) -0.0009(16) 0.0033(15) -0.0003(16) C46 0.0172(18) 0.033(2) 0.032(2) -0.0168(19) 0.0023(16) -0.0003(16) C47 0.026(2) 0.026(2) 0.035(2) -0.0136(19) 0.0019(18) 0.0070(17) C48 0.032(2) 0.024(2) 0.027(2) -0.0014(17) 0.0041(18) -0.0023(17) C49 0.033(2) 0.035(3) 0.040(3) -0.006(2) 0.004(2) 0.006(2) C50 0.041(3) 0.036(3) 0.037(3) -0.006(2) 0.007(2) 0.000(2) C51 0.045(3) 0.040(3) 0.034(3) -0.015(2) 0.014(2) -0.007(2) C52 0.056(3) 0.045(3) 0.048(3) -0.022(3) 0.016(3) -0.008(3) C53 0.026(2) 0.028(2) 0.023(2) 0.0042(17) 0.0008(16) 0.0030(17) C54 0.065(4) 0.050(3) 0.029(3) 0.003(2) -0.001(2) 0.030(3) C55 0.035(2) 0.033(3) 0.045(3) -0.007(2) 0.006(2) 0.006(2) C56 0.042(3) 0.049(3) 0.045(3) -0.001(3) 0.004(2) 0.001(2) C57 0.031(2) 0.040(3) 0.051(3) -0.008(2) 0.009(2) 0.010(2) C58 0.046(3) 0.042(3) 0.051(3) -0.007(3) 0.006(3) -0.005(2) C59 0.048(3) 0.044(3) 0.044(3) -0.002(2) 0.002(2) 0.001(2) C60 0.063(4) 0.043(3) 0.044(3) -0.003(3) -0.001(3) -0.009(3) O1A 0.0240(19) 0.026(2) 0.025(2) 0.0018(16) 0.0058(16) -0.0061(17) O2A 0.0244(18) 0.0137(18) 0.030(2) -0.0033(15) 0.0034(15) -0.0019(15) O3A 0.0271(19) 0.023(2) 0.0203(19) -0.0098(15) 0.0063(16) -0.0025(16) O4A 0.0254(19) 0.0184(19) 0.0223(19) -0.0043(15) 0.0021(15) -0.0031(15) O5A 0.0237(19) 0.042(2) 0.028(2) 0.0063(18) 0.0033(16) -0.0073(18) O6A 0.0275(19) 0.031(2) 0.025(2) -0.0069(17) -0.0013(16) -0.0059(17) O7A 0.0249(19) 0.045(3) 0.027(2) -0.0160(19) 0.0029(16) 0.0094(18) O8A 0.028(2) 0.039(2) 0.026(2) 0.0074(18) -0.0033(16) 0.0034(18) C1A 0.019(2) 0.021(3) 0.013(2) -0.005(2) 0.0068(19) -0.001(2) C2A 0.024(2) 0.022(3) 0.008(2) -0.005(2) 0.0051(19) -0.001(2) C3A 0.013(2) 0.034(3) 0.018(3) 0.001(2) 0.0044(19) -0.004(2) C4A 0.022(3) 0.036(3) 0.017(3) 0.003(2) 0.005(2) -0.006(2) C5A 0.019(2) 0.037(3) 0.009(2) 0.005(2) 0.0007(19) 0.000(2) C6A 0.017(2) 0.026(3) 0.009(2) -0.004(2) 0.0018(18) -0.003(2) C7A 0.016(2) 0.032(3) 0.012(2) 0.000(2) 0.0021(18) -0.005(2) C8A 0.014 0.012 0.020 -0.002 0.001 0.004 C9A 0.015 0.014 0.016 0.001 0.004 0.004 C10A 0.0145(16) 0.0145(17) 0.0174(18) -0.0041(14) -0.0002(13) 0.0065(13) C11A 0.0140(16) 0.0196(19) 0.0184(19) -0.0005(15) -0.0036(14) 0.0001(14) C12A 0.0144(16) 0.0139(17) 0.0187(18) 0.0028(14) 0.0049(13) 0.0064(13) C13A 0.0114(15) 0.0156(17) 0.0177(18) -0.0088(14) -0.0019(13) 0.0051(13) C14A 0.0164(17) 0.0190(18) 0.0178(19) -0.0030(15) 0.0067(14) 0.0032(14) C15A 0.021(2) 0.013(2) 0.008(2) -0.0009(18) 0.0058(18) -0.0026(19) C16A 0.019(2) 0.020(3) 0.008(2) -0.0009(19) 0.0051(18) 0.000(2) C17A 0.013(2) 0.020(2) 0.011(2) 0.0001(19) 0.0079(18) 0.0006(19) C18A 0.019(2) 0.018(2) 0.009(2) 0.0014(19) 0.0027(18) 0.003(2) C19A 0.017(2) 0.020(2) 0.007(2) -0.0016(18) 0.0029(17) 0.0028(19) C20A 0.017(2) 0.018(2) 0.010(2) 0.0031(19) 0.0059(18) 0.0035(19) C21A 0.018 0.020 0.008 0.001 0.004 0.004 C22A 0.013(2) 0.017(2) 0.026(3) -0.005(2) -0.0009(19) -0.0061(19) C23A 0.009(2) 0.031(3) 0.015(2) -0.004(2) 0.0048(18) -0.007(2) C24A 0.017(2) 0.030(3) 0.014(2) -0.002(2) -0.0006(19) -0.003(2) C25A 0.012(2) 0.030(3) 0.016(2) 0.001(2) -0.0005(19) -0.002(2) C26A 0.012(2) 0.025(3) 0.019(2) -0.006(2) 0.0023(18) -0.001(2) C27A 0.012(2) 0.023(3) 0.016(2) 0.002(2) 0.0025(18) -0.0074(19) C28A 0.015(2) 0.022(3) 0.017(2) -0.001(2) 0.0063(19) -0.006(2) C29A 0.024(2) 0.049(3) 0.025(2) 0.018(2) -0.0013(17) -0.0130(19) C30A 0.038(3) 0.116(6) 0.087(5) 0.090(5) -0.025(3) -0.034(3) C31A 0.053(3) 0.053(3) 0.045(3) 0.032(3) -0.014(3) -0.004(3) C32A 0.054(3) 0.031(3) 0.035(3) 0.006(2) 0.002(2) -0.004(2) C33A 0.039(3) 0.051(3) 0.080(5) 0.028(3) -0.008(3) -0.017(3) C34A 0.051(3) 0.044(3) 0.081(5) 0.014(3) -0.010(3) -0.010(3) C35A 0.065(4) 0.053(4) 0.083(5) 0.004(4) 0.003(4) -0.019(3) C36A 0.138(8) 0.139(9) 0.084(6) -0.052(6) 0.054(6) -0.093(7) C37A 0.0172(17) 0.0222(19) 0.022(2) -0.0026(16) 0.0007(15) 0.0005(15) C38A 0.026(2) 0.029(2) 0.029(2) -0.0009(18) 0.0066(17) -0.0102(17) C39A 0.059(3) 0.038(3) 0.033(3) -0.005(2) 0.013(2) -0.019(2) C40A 0.042(3) 0.057(4) 0.043(3) -0.001(3) 0.016(2) -0.009(3) C41A 0.040(3) 0.057(4) 0.042(3) 0.002(3) 0.004(2) 0.003(3) C42A 0.041(3) 0.043(3) 0.037(3) 0.000(2) 0.012(2) 0.004(2) C43A 0.036(3) 0.062(4) 0.050(3) -0.003(3) 0.012(2) 0.006(3) C44A 0.056(4) 0.067(4) 0.055(4) 0.014(3) 0.001(3) -0.014(3) C45A 0.0175(17) 0.029(2) 0.0101(17) -0.0036(15) 0.0026(14) 0.0045(15) C46A 0.028(2) 0.0162(19) 0.025(2) -0.0060(16) 0.0048(16) 0.0036(16) C47A 0.028(2) 0.026(2) 0.021(2) -0.0047(17) 0.0037(16) -0.0012(17) C48A 0.026(2) 0.024(2) 0.024(2) -0.0059(17) 0.0047(16) 0.0037(16) C49A 0.041(3) 0.033(3) 0.031(2) -0.002(2) 0.005(2) 0.002(2) C50A 0.036(2) 0.031(2) 0.041(3) 0.001(2) 0.003(2) 0.005(2) C51A 0.050(3) 0.032(3) 0.048(3) -0.019(2) 0.010(2) -0.008(2) C52A 0.065(4) 0.045(3) 0.043(3) 0.000(3) -0.003(3) -0.007(3) C53A 0.0195(19) 0.035(2) 0.027(2) -0.0026(18) 0.0022(16) 0.0046(17) C54A 0.091(5) 0.039(3) 0.031(3) -0.005(2) 0.003(3) 0.031(3) C55A 0.030(3) 0.054(4) 0.083(5) -0.029(3) 0.005(3) -0.010(2) C56A 0.040(3) 0.047(3) 0.081(5) -0.020(3) 0.027(3) -0.001(2) C57A 0.043(3) 0.053(3) 0.053(4) -0.002(3) 0.009(3) -0.006(3) C58A 0.038(3) 0.052(3) 0.048(3) 0.001(3) 0.008(2) 0.011(2) C59A 0.044(3) 0.038(3) 0.067(4) -0.005(3) 0.001(3) 0.010(2) C60A 0.080(5) 0.060(4) 0.092(6) -0.022(4) -0.005(4) 0.028(4) O1G 0.062(3) 0.020(2) 0.050(3) -0.0010(17) 0.012(2) 0.0058(18) C1G 0.034(3) 0.022(3) 0.030(3) 0.002(2) 0.007(3) 0.007(2) C2G 0.037(3) 0.038(3) 0.030(3) 0.011(3) 0.008(3) 0.002(3) C4G 0.089(5) 0.020(3) 0.082(5) 0.007(3) -0.022(4) 0.011(3) C5G 0.085(5) 0.053(5) 0.044(4) -0.016(4) -0.007(4) 0.026(4) C6G 0.047(4) 0.039(4) 0.022(3) -0.005(3) 0.011(3) 0.012(3) C7G 0.089(6) 0.081(6) 0.044(4) 0.019(4) 0.036(4) 0.022(5) C3G 0.040(3) 0.054(4) 0.069(4) 0.030(3) -0.005(3) -0.007(3) C8G 0.051(4) 0.038(11) 0.097(11) 0.039(8) -0.001(7) -0.018(7) C9G 0.12(2) 0.048(11) 0.12(3) 0.009(16) 0.07(2) -0.014(18) C10G 0.024(6) 0.042(8) 0.075(10) 0.047(7) -0.011(6) -0.007(5) C3I 0.040(3) 0.054(4) 0.069(4) 0.030(3) -0.005(3) -0.007(3) C8I 0.051(4) 0.038(11) 0.097(11) 0.039(8) -0.001(7) -0.018(7) C9I 0.034(7) 0.045(7) 0.039(6) 0.014(5) 0.011(5) -0.011(6) C10I 0.064(9) 0.151(19) 0.089(12) 0.076(13) -0.016(8) -0.061(11) O1H 0.058(3) 0.020(2) 0.046(3) -0.0088(17) 0.023(2) -0.0106(18) C1H 0.031(3) 0.023(3) 0.021(3) 0.001(2) 0.009(2) 0.000(2) C2H 0.041(3) 0.027(3) 0.032(3) -0.001(2) 0.011(3) -0.004(3) C3H 0.022(2) 0.020(2) 0.024(2) -0.0065(16) 0.0024(16) -0.0028(16) C4H 0.046(3) 0.020(3) 0.046(3) -0.004(2) 0.012(3) -0.011(2) C5H 0.044(3) 0.023(3) 0.039(3) -0.002(2) 0.021(3) -0.015(2) C6H 0.035(3) 0.024(3) 0.032(3) -0.001(2) 0.011(2) -0.002(2) C7H 0.051(4) 0.043(4) 0.041(3) 0.001(3) 0.030(3) 0.006(3) C8H 0.042(3) 0.030(2) 0.030(2) -0.005(2) 0.005(2) 0.001(2) C9H 0.121(7) 0.040(3) 0.054(4) -0.015(3) 0.048(4) -0.003(4) C10H 0.044(3) 0.034(3) 0.053(4) -0.008(3) 0.006(3) 0.004(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.352(6) . ? O1 H1 0.8400 . ? O2 C8 1.360(6) . ? O2 H2 0.8400 . ? O3 C15 1.360(6) . ? O3 H3 0.8400 . ? O4 C22 1.381(6) . ? O4 H4 0.8500 . ? O5 C29 1.200(7) . ? O6 C37 1.207(6) . ? O7 C45 1.215(6) . ? O8 C53 1.208(6) . ? C1 C2 1.401(7) . ? C1 C6 1.425(7) . ? C2 C3 1.367(8) . ? C2 C28 1.529(6) . ? C3 C4 1.420(7) . ? C3 H3B 0.9500 . ? C4 C5 1.388(7) . ? C4 C29 1.482(8) . ? C5 C6 1.379(8) . ? C5 H5 0.9500 . ? C6 C7 1.537(7) . ? C7 C9 1.523(7) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C13 1.398(7) . ? C8 C9 1.428(7) . ? C9 C10 1.365(7) . ? C10 C11 1.415(7) . ? C10 H10 0.9500 . ? C11 C12 1.421(7) . ? C11 C37 1.477(7) . ? C12 C13 1.371(7) . ? C12 H12 0.9500 . ? C13 C14 1.551(7) . ? C14 C16 1.526(7) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.398(7) . ? C15 C20 1.425(7) . ? C16 C17 1.377(7) . ? C17 C18 1.389(7) . ? C17 H17 0.9500 . ? C18 C19 1.413(7) . ? C18 C45 1.498(7) . ? C19 C20 1.366(7) . ? C19 H19 0.9500 . ? C20 C21 1.530(7) . ? C21 C23 1.518(7) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C27 1.390(7) . ? C22 C23 1.412(7) . ? C23 C24 1.395(7) . ? C24 C25 1.396(7) . ? C24 H24 0.9500 . ? C25 C26 1.410(7) . ? C25 C53 1.494(7) . ? C26 C27 1.380(8) . ? C26 H26 0.9500 . ? C27 C28 1.541(7) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.522(7) . ? C30 C31 1.448(8) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.496(7) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.510(8) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.572(8) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.571(9) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.493(9) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C35B H35C 0.9900 . ? C35B H35D 0.9900 . ? C37 C38 1.534(7) . ? C38 C39 1.544(8) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.522(8) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.533(8) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.527(9) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C43 1.551(10) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.499(10) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.524(7) . ? C46 C47 1.553(7) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.532(8) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.502(8) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.550(9) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.534(9) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C52 1.538(9) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.507(9) . ? C54 C55 1.543(8) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.514(9) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.530(9) . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C58 1.527(9) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 C59 1.527(9) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C60 1.541(9) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? O1A C1A 1.374(6) . ? O1A H1A 0.8400 . ? O2A C8A 1.381(6) . ? O2A H2A 0.8400 . ? O3A C15A 1.380(6) . ? O3A H3A 0.8400 . ? O4A C22A 1.378(6) . ? O4A H4A 0.8400 . ? O5A C29A 1.236(6) . ? O6A C37A 1.232(6) . ? O7A C45A 1.228(6) . ? O8A C53A 1.223(7) . ? C1A C2A 1.392(7) . ? C1A C6A 1.404(7) . ? C2A C3A 1.383(7) . ? C2A C14A 1.506(7) . ? C3A C4A 1.420(7) . ? C3A H3C 0.9500 . ? C4A C5A 1.377(7) . ? C4A C29A 1.488(8) . ? C5A C6A 1.395(7) . ? C5A H5A 0.9500 . ? C6A C7A 1.524(6) . ? C7A C23A 1.508(7) . ? C7A H7A1 0.9900 . ? C7A H7A2 0.9900 . ? C22A C27A 1.394(7) . ? C22A C23A 1.402(7) . ? C23A C24A 1.391(8) . ? C24A C25A 1.399(7) . ? C24A H24A 0.9500 . ? C25A C26A 1.397(7) . ? C25A C53A 1.499(8) . ? C26A C27A 1.389(7) . ? C26A H26A 0.9500 . ? C27A C28A 1.528(7) . ? C28A C16A 1.523(6) . ? C28A H28C 0.9900 . ? C28A H28D 0.9900 . ? C15A C16A 1.376(7) . ? C15A C20A 1.396(7) . ? C16A C17A 1.404(7) . ? C17A C18A 1.391(7) . ? C17A H17A 0.9500 . ? C18A C19A 1.399(6) . ? C18A C45A 1.486(7) . ? C19A C20A 1.409(7) . ? C19A H19A 0.9500 . ? C20A C21A 1.527(6) . ? C21A C9A 1.498(6) . ? C21A H21C 0.9900 . ? C21A H21D 0.9900 . ? C8A C13A 1.372(7) . ? C8A C9A 1.410(7) . ? C9A C10A 1.410(7) . ? C10A C11A 1.385(7) . ? C10A H10A 0.9500 . ? C11A C12A 1.369(7) . ? C11A C37A 1.513(7) . ? C12A C13A 1.429(6) . ? C12A H12A 0.9500 . ? C13A C14A 1.530(6) . ? C14A H14C 0.9900 . ? C14A H14D 0.9900 . ? C29A C30A 1.495(6) . ? C30A C31A 1.453(8) . ? C30A H30C 0.9900 . ? C30A H30D 0.9900 . ? C31A C32A 1.514(7) . ? C31A H31C 0.9900 . ? C31A H31D 0.9900 . ? C32A C33A 1.526(7) . ? C32A H32E 0.9900 . ? C32A H32F 0.9900 . ? C33A C34A 1.564(7) . ? C33A H33C 0.9900 . ? C33A H33D 0.9900 . ? C34A C35A 1.511(7) . ? C34A H34E 0.9900 . ? C34A H34F 0.9900 . ? C35A C36A 1.499(8) . ? C35A H35E 0.9900 . ? C35A H35F 0.9900 . ? C36A H36G 0.9800 . ? C36A H36H 0.9800 . ? C36A H36I 0.9800 . ? C53A C54A 1.532(8) . ? C54A C55A 1.457(10) . ? C54A H54C 0.9900 . ? C54A H54D 0.9900 . ? C55A C56A 1.576(10) . ? C55A H55C 0.9900 . ? C55A H55D 0.9900 . ? C56A C57A 1.535(10) . ? C56A H56C 0.9900 . ? C56A H56D 0.9900 . ? C57A C58A 1.503(10) . ? C57A H57C 0.9900 . ? C57A H57D 0.9900 . ? C58A C59A 1.516(10) . ? C58A H58C 0.9900 . ? C58A H58D 0.9900 . ? C59A C60A 1.502(11) . ? C59A H59C 0.9900 . ? C59A H59D 0.9900 . ? C60A H60D 0.9800 . ? C60A H60E 0.9800 . ? C60A H60F 0.9800 . ? C45A C46A 1.507(7) . ? C46A C47A 1.507(7) . ? C46A H46C 0.9900 . ? C46A H46D 0.9900 . ? C47A C48A 1.521(7) . ? C47A H47C 0.9900 . ? C47A H47D 0.9900 . ? C48A C49A 1.532(8) . ? C48A H48C 0.9900 . ? C48A H48D 0.9900 . ? C49A C50A 1.507(9) . ? C49A H49C 0.9900 . ? C49A H49D 0.9900 . ? C50A C51A 1.561(9) . ? C50A H50C 0.9900 . ? C50A H50D 0.9900 . ? C51A C52A 1.525(9) . ? C51A H51C 0.9900 . ? C51A H51D 0.9900 . ? C52A H52D 0.9800 . ? C52A H52E 0.9800 . ? C52A H52F 0.9800 . ? C37A C38A 1.513(7) . ? C38A C39A 1.505(8) . ? C38A H38C 0.9900 . ? C38A H38D 0.9900 . ? C39A C40A 1.482(10) . ? C39A H39C 0.9900 . ? C39A H39D 0.9900 . ? C40A C41A 1.537(10) . ? C40A H40C 0.9900 . ? C40A H40D 0.9900 . ? C41A C42A 1.509(9) . ? C41A H41C 0.9900 . ? C41A H41D 0.9900 . ? C42A C43A 1.563(10) . ? C42A H42C 0.9900 . ? C42A H42D 0.9900 . ? C43A C44A 1.483(10) . ? C43A H43C 0.9900 . ? C43A H43D 0.9900 . ? C44A H44D 0.9800 . ? C44A H44E 0.9800 . ? C44A H44F 0.9800 . ? O1G C1G 1.195(8) . ? C1G C6G 1.492(8) . ? C1G C2G 1.505(8) . ? C2G C3G 1.527(9) . ? C2G H2G1 0.9900 . ? C2G H2G2 0.9900 . ? C4G C5G 1.480(12) . ? C4G C3G 1.492(11) . ? C4G H4G1 0.9600 . ? C4G H4G2 0.9600 . ? C5G C6G 1.299(11) . ? C5G H5G 0.9500 . ? C6G C7G 1.466(10) . ? C7G H7G1 0.9800 . ? C7G H7G2 0.9800 . ? C7G H7G3 0.9800 . ? C3G C8G 1.527(9) . ? C3G H3G 1.0000 . ? C8G C9G 1.336(10) . ? C8G C10G 1.517(10) . ? C9G H9G1 0.9500 . ? C9G H9G2 0.9500 . ? C10G H10B 0.9800 . ? C10G H10C 0.9800 . ? C10G H10D 0.9800 . ? C8I C9I 1.329(9) . ? C8I C10I 1.527(9) . ? C9I H9I1 0.9500 . ? C9I H9I2 0.9500 . ? C10I H10E 0.9800 . ? C10I H10F 0.9800 . ? C10I H10G 0.9800 . ? O1H C1H 1.233(8) . ? C1H C6H 1.468(8) . ? C1H C2H 1.487(8) . ? C2H C3H 1.527(7) . ? C2H H2H1 0.9900 . ? C2H H2H2 0.9900 . ? C3H C8H 1.517(6) . ? C3H C4H 1.535(7) . ? C3H H3H 1.0000 . ? C4H C5H 1.492(8) . ? C4H H4H1 0.9900 . ? C4H H4H2 0.9900 . ? C5H C6H 1.344(8) . ? C5H H5H 0.9500 . ? C6H C7H 1.523(8) . ? C7H H7H1 0.9800 . ? C7H H7H2 0.9800 . ? C7H H7H3 0.9800 . ? C8H C9H 1.312(8) . ? C8H C10H 1.485(8) . ? C9H H9H1 0.9500 . ? C9H H9H2 0.9500 . ? C10H H10H 0.9800 . ? C10H H10I 0.9800 . ? C10H H10J 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 H1 109.5 . . ? C8 O2 H2 109.5 . . ? C15 O3 H3 109.5 . . ? C22 O4 H4 109.5 . . ? O1 C1 C2 122.3(4) . . ? O1 C1 C6 117.4(5) . . ? C2 C1 C6 120.3(5) . . ? C3 C2 C1 119.4(4) . . ? C3 C2 C28 119.3(5) . . ? C1 C2 C28 121.4(5) . . ? C2 C3 C4 120.9(5) . . ? C2 C3 H3B 119.5 . . ? C4 C3 H3B 119.5 . . ? C5 C4 C3 119.4(5) . . ? C5 C4 C29 119.1(4) . . ? C3 C4 C29 121.5(5) . . ? C6 C5 C4 120.8(5) . . ? C6 C5 H5 119.6 . . ? C4 C5 H5 119.6 . . ? C5 C6 C1 119.2(5) . . ? C5 C6 C7 121.1(4) . . ? C1 C6 C7 119.7(5) . . ? C9 C7 C6 111.8(4) . . ? C9 C7 H7A 109.2 . . ? C6 C7 H7A 109.2 . . ? C9 C7 H7B 109.3 . . ? C6 C7 H7B 109.3 . . ? H7A C7 H7B 107.9 . . ? O2 C8 C13 118.5(4) . . ? O2 C8 C9 120.8(5) . . ? C13 C8 C9 120.7(5) . . ? C10 C9 C8 117.7(5) . . ? C10 C9 C7 120.1(4) . . ? C8 C9 C7 122.2(5) . . ? C9 C10 C11 123.4(5) . . ? C9 C10 H10 118.3 . . ? C11 C10 H10 118.3 . . ? C10 C11 C12 116.8(5) . . ? C10 C11 C37 123.5(4) . . ? C12 C11 C37 119.7(4) . . ? C13 C12 C11 121.4(5) . . ? C13 C12 H12 119.3 . . ? C11 C12 H12 119.3 . . ? C12 C13 C8 119.9(5) . . ? C12 C13 C14 120.0(4) . . ? C8 C13 C14 120.0(5) . . ? C16 C14 C13 111.2(4) . . ? C16 C14 H14A 109.4 . . ? C13 C14 H14A 109.4 . . ? C16 C14 H14B 109.4 . . ? C13 C14 H14B 109.4 . . ? H14A C14 H14B 108.0 . . ? O3 C15 C16 122.1(4) . . ? O3 C15 C20 117.0(4) . . ? C16 C15 C20 120.9(5) . . ? C17 C16 C15 118.7(4) . . ? C17 C16 C14 120.3(4) . . ? C15 C16 C14 121.1(4) . . ? C16 C17 C18 121.7(5) . . ? C16 C17 H17 119.2 . . ? C18 C17 H17 119.1 . . ? C17 C18 C19 118.9(5) . . ? C17 C18 C45 122.9(4) . . ? C19 C18 C45 118.2(4) . . ? C20 C19 C18 121.1(5) . . ? C20 C19 H19 119.4 . . ? C18 C19 H19 119.4 . . ? C19 C20 C15 118.5(5) . . ? C19 C20 C21 121.7(4) . . ? C15 C20 C21 119.7(4) . . ? C23 C21 C20 112.0(4) . . ? C23 C21 H21A 109.2 . . ? C20 C21 H21A 109.2 . . ? C23 C21 H21B 109.2 . . ? C20 C21 H21B 109.2 . . ? H21A C21 H21B 107.9 . . ? O4 C22 C27 118.3(4) . . ? O4 C22 C23 120.2(5) . . ? C27 C22 C23 121.5(5) . . ? C24 C23 C22 117.5(5) . . ? C24 C23 C21 119.7(4) . . ? C22 C23 C21 122.7(5) . . ? C23 C24 C25 122.0(5) . . ? C23 C24 H24 119.0 . . ? C25 C24 H24 119.0 . . ? C24 C25 C26 118.6(5) . . ? C24 C25 C53 123.2(5) . . ? C26 C25 C53 118.2(5) . . ? C27 C26 C25 120.7(5) . . ? C27 C26 H26 119.6 . . ? C25 C26 H26 119.6 . . ? C26 C27 C22 119.7(5) . . ? C26 C27 C28 119.2(5) . . ? C22 C27 C28 121.0(5) . . ? C2 C28 C27 112.0(4) . . ? C2 C28 H28A 109.2 . . ? C27 C28 H28A 109.2 . . ? C2 C28 H28B 109.2 . . ? C27 C28 H28B 109.2 . . ? H28A C28 H28B 107.9 . . ? O5 C29 C4 122.0(5) . . ? O5 C29 C30 118.4(5) . . ? C4 C29 C30 118.1(5) . . ? C31 C30 C29 102.5(6) . . ? C31 C30 H30A 111.3 . . ? C29 C30 H30A 111.3 . . ? C31 C30 H30B 111.2 . . ? C29 C30 H30B 111.3 . . ? H30A C30 H30B 109.2 . . ? C30 C31 C32 122.9(8) . . ? C30 C31 H31A 106.6 . . ? C32 C31 H31A 106.6 . . ? C30 C31 H31B 106.6 . . ? C32 C31 H31B 106.6 . . ? H31A C31 H31B 106.6 . . ? C31 C32 C33 115.4(7) . . ? C31 C32 H32A 108.5 . . ? C33 C32 H32A 108.4 . . ? C31 C32 H32B 108.4 . . ? C33 C32 H32B 108.4 . . ? H32A C32 H32B 107.5 . . ? C32 C33 C34 115.1(6) . . ? C32 C33 H33A 108.5 . . ? C34 C33 H33A 108.5 . . ? C32 C33 H33B 108.5 . . ? C34 C33 H33B 108.5 . . ? H33A C33 H33B 107.5 . . ? C35 C34 C33 153.6(9) . . ? C35 C34 H34A 98.1 . . ? C33 C34 H34A 98.1 . . ? C35 C34 H34B 98.1 . . ? C33 C34 H34B 98.1 . . ? H34A C34 H34B 103.7 . . ? C36 C35 C34 118.9(9) . . ? C36 C35 H35A 107.6 . . ? C34 C35 H35A 107.6 . . ? C36 C35 H35B 107.5 . . ? C34 C35 H35B 107.6 . . ? H35A C35 H35B 107.0 . . ? H35C C35B H35D 106.6 . . ? O6 C37 C11 121.7(5) . . ? O6 C37 C38 121.3(5) . . ? C11 C37 C38 117.0(4) . . ? C37 C38 C39 114.2(5) . . ? C37 C38 H38A 108.7 . . ? C39 C38 H38A 108.7 . . ? C37 C38 H38B 108.7 . . ? C39 C38 H38B 108.7 . . ? H38A C38 H38B 107.6 . . ? C40 C39 C38 113.9(5) . . ? C40 C39 H39A 108.8 . . ? C38 C39 H39A 108.8 . . ? C40 C39 H39B 108.8 . . ? C38 C39 H39B 108.8 . . ? H39A C39 H39B 107.7 . . ? C39 C40 C41 113.4(5) . . ? C39 C40 H40A 108.9 . . ? C41 C40 H40A 108.9 . . ? C39 C40 H40B 108.9 . . ? C41 C40 H40B 108.9 . . ? H40A C40 H40B 107.7 . . ? C42 C41 C40 114.9(5) . . ? C42 C41 H41A 108.5 . . ? C40 C41 H41A 108.5 . . ? C42 C41 H41B 108.5 . . ? C40 C41 H41B 108.5 . . ? H41A C41 H41B 107.5 . . ? C41 C42 C43 113.1(5) . . ? C41 C42 H42A 108.9 . . ? C43 C42 H42A 108.9 . . ? C41 C42 H42B 109.0 . . ? C43 C42 H42B 109.0 . . ? H42A C42 H42B 107.8 . . ? C44 C43 C42 110.5(6) . . ? C44 C43 H43A 109.5 . . ? C42 C43 H43A 109.5 . . ? C44 C43 H43B 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 108.1 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? O7 C45 C18 121.5(5) . . ? O7 C45 C46 121.2(5) . . ? C18 C45 C46 117.2(4) . . ? C45 C46 C47 112.0(4) . . ? C45 C46 H46A 109.2 . . ? C47 C46 H46A 109.2 . . ? C45 C46 H46B 109.2 . . ? C47 C46 H46B 109.2 . . ? H46A C46 H46B 107.9 . . ? C48 C47 C46 111.5(4) . . ? C48 C47 H47A 109.3 . . ? C46 C47 H47A 109.3 . . ? C48 C47 H47B 109.3 . . ? C46 C47 H47B 109.3 . . ? H47A C47 H47B 108.0 . . ? C49 C48 C47 112.2(4) . . ? C49 C48 H48A 109.2 . . ? C47 C48 H48A 109.2 . . ? C49 C48 H48B 109.2 . . ? C47 C48 H48B 109.2 . . ? H48A C48 H48B 107.9 . . ? C48 C49 C50 112.6(5) . . ? C48 C49 H49A 109.1 . . ? C50 C49 H49A 109.1 . . ? C48 C49 H49B 109.1 . . ? C50 C49 H49B 109.1 . . ? H49A C49 H49B 107.8 . . ? C51 C50 C49 113.5(5) . . ? C51 C50 H50A 108.9 . . ? C49 C50 H50A 108.9 . . ? C51 C50 H50B 108.9 . . ? C49 C50 H50B 108.9 . . ? H50A C50 H50B 107.7 . . ? C50 C51 C52 111.4(6) . . ? C50 C51 H51A 109.4 . . ? C52 C51 H51A 109.3 . . ? C50 C51 H51B 109.3 . . ? C52 C51 H51B 109.3 . . ? H51A C51 H51B 108.0 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? O8 C53 C25 121.1(5) . . ? O8 C53 C54 120.1(5) . . ? C25 C53 C54 118.7(5) . . ? C53 C54 C55 114.6(5) . . ? C53 C54 H54A 108.6 . . ? C55 C54 H54A 108.6 . . ? C53 C54 H54B 108.6 . . ? C55 C54 H54B 108.6 . . ? H54A C54 H54B 107.6 . . ? C56 C55 C54 113.6(5) . . ? C56 C55 H55A 108.9 . . ? C54 C55 H55A 108.8 . . ? C56 C55 H55B 108.8 . . ? C54 C55 H55B 108.9 . . ? H55A C55 H55B 107.7 . . ? C55 C56 C57 112.2(5) . . ? C55 C56 H56A 109.2 . . ? C57 C56 H56A 109.2 . . ? C55 C56 H56B 109.2 . . ? C57 C56 H56B 109.2 . . ? H56A C56 H56B 107.9 . . ? C58 C57 C56 114.0(5) . . ? C58 C57 H57A 108.7 . . ? C56 C57 H57A 108.7 . . ? C58 C57 H57B 108.8 . . ? C56 C57 H57B 108.8 . . ? H57A C57 H57B 107.7 . . ? C57 C58 C59 111.6(6) . . ? C57 C58 H58A 109.3 . . ? C59 C58 H58A 109.3 . . ? C57 C58 H58B 109.3 . . ? C59 C58 H58B 109.3 . . ? H58A C58 H58B 108.0 . . ? C58 C59 C60 112.3(5) . . ? C58 C59 H59A 109.2 . . ? C60 C59 H59A 109.2 . . ? C58 C59 H59B 109.1 . . ? C60 C59 H59B 109.2 . . ? H59A C59 H59B 107.9 . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C1A O1A H1A 109.5 . . ? C8A O2A H2A 109.5 . . ? C15A O3A H3A 109.5 . . ? C22A O4A H4A 109.5 . . ? O1A C1A C2A 117.5(4) . . ? O1A C1A C6A 119.8(4) . . ? C2A C1A C6A 122.7(5) . . ? C3A C2A C1A 117.9(5) . . ? C3A C2A C14A 120.3(4) . . ? C1A C2A C14A 121.7(4) . . ? C2A C3A C4A 121.3(5) . . ? C2A C3A H3C 119.4 . . ? C4A C3A H3C 119.4 . . ? C5A C4A C3A 118.6(5) . . ? C5A C4A C29A 122.6(5) . . ? C3A C4A C29A 118.9(4) . . ? C4A C5A C6A 122.2(5) . . ? C4A C5A H5A 118.9 . . ? C6A C5A H5A 118.9 . . ? C5A C6A C1A 117.2(4) . . ? C5A C6A C7A 120.0(4) . . ? C1A C6A C7A 122.8(5) . . ? C23A C7A C6A 111.7(4) . . ? C23A C7A H7A1 109.3 . . ? C6A C7A H7A1 109.3 . . ? C23A C7A H7A2 109.3 . . ? C6A C7A H7A2 109.3 . . ? H7A1 C7A H7A2 107.9 . . ? O4A C22A C27A 120.1(5) . . ? O4A C22A C23A 117.8(5) . . ? C27A C22A C23A 122.1(5) . . ? C24A C23A C22A 118.1(5) . . ? C24A C23A C7A 120.3(5) . . ? C22A C23A C7A 121.5(5) . . ? C23A C24A C25A 121.0(5) . . ? C23A C24A H24A 119.5 . . ? C25A C24A H24A 119.5 . . ? C26A C25A C24A 119.2(5) . . ? C26A C25A C53A 122.1(5) . . ? C24A C25A C53A 118.7(5) . . ? C27A C26A C25A 121.3(5) . . ? C27A C26A H26A 119.4 . . ? C25A C26A H26A 119.4 . . ? C26A C27A C22A 118.2(5) . . ? C26A C27A C28A 117.9(4) . . ? C22A C27A C28A 123.8(5) . . ? C16A C28A C27A 113.0(4) . . ? C16A C28A H28C 109.0 . . ? C27A C28A H28C 109.0 . . ? C16A C28A H28D 109.0 . . ? C27A C28A H28D 109.0 . . ? H28C C28A H28D 107.8 . . ? C16A C15A O3A 117.7(4) . . ? C16A C15A C20A 122.7(4) . . ? O3A C15A C20A 119.5(4) . . ? C15A C16A C17A 118.6(4) . . ? C15A C16A C28A 121.8(4) . . ? C17A C16A C28A 119.4(4) . . ? C18A C17A C16A 120.6(4) . . ? C18A C17A H17A 119.7 . . ? C16A C17A H17A 119.7 . . ? C17A C18A C19A 119.6(4) . . ? C17A C18A C45A 119.1(4) . . ? C19A C18A C45A 121.2(4) . . ? C18A C19A C20A 120.5(4) . . ? C18A C19A H19A 119.7 . . ? C20A C19A H19A 119.7 . . ? C15A C20A C19A 117.8(4) . . ? C15A C20A C21A 123.8(4) . . ? C19A C20A C21A 118.3(4) . . ? C9A C21A C20A 113.3(4) . . ? C9A C21A H21C 108.9 . . ? C20A C21A H21C 108.9 . . ? C9A C21A H21D 108.9 . . ? C20A C21A H21D 108.9 . . ? H21C C21A H21D 107.7 . . ? C13A C8A O2A 120.6(4) . . ? C13A C8A C9A 123.3(4) . . ? O2A C8A C9A 116.1(4) . . ? C8A C9A C10A 116.8(4) . . ? C8A C9A C21A 123.0(4) . . ? C10A C9A C21A 120.1(4) . . ? C11A C10A C9A 120.7(4) . . ? C11A C10A H10A 119.7 . . ? C9A C10A H10A 119.7 . . ? C12A C11A C10A 121.5(5) . . ? C12A C11A C37A 120.2(4) . . ? C10A C11A C37A 118.3(4) . . ? C11A C12A C13A 119.7(4) . . ? C11A C12A H12A 120.1 . . ? C13A C12A H12A 120.1 . . ? C8A C13A C12A 118.0(4) . . ? C8A C13A C14A 124.0(4) . . ? C12A C13A C14A 117.9(4) . . ? C2A C14A C13A 113.9(4) . . ? C2A C14A H14C 108.8 . . ? C13A C14A H14C 108.8 . . ? C2A C14A H14D 108.8 . . ? C13A C14A H14D 108.8 . . ? H14C C14A H14D 107.7 . . ? O5A C29A C4A 121.6(5) . . ? O5A C29A C30A 118.7(5) . . ? C4A C29A C30A 119.6(5) . . ? C31A C30A C29A 115.9(6) . . ? C31A C30A H30C 108.3 . . ? C29A C30A H30C 108.3 . . ? C31A C30A H30D 108.3 . . ? C29A C30A H30D 108.3 . . ? H30C C30A H30D 107.4 . . ? C30A C31A C32A 110.0(5) . . ? C30A C31A H31C 109.7 . . ? C32A C31A H31C 109.7 . . ? C30A C31A H31D 109.7 . . ? C32A C31A H31D 109.6 . . ? H31C C31A H31D 108.2 . . ? C31A C32A C33A 106.8(5) . . ? C31A C32A H32E 110.4 . . ? C33A C32A H32E 110.4 . . ? C31A C32A H32F 110.3 . . ? C33A C32A H32F 110.3 . . ? H32E C32A H32F 108.6 . . ? C32A C33A C34A 111.9(5) . . ? C32A C33A H33C 109.2 . . ? C34A C33A H33C 109.3 . . ? C32A C33A H33D 109.2 . . ? C34A C33A H33D 109.2 . . ? H33C C33A H33D 107.9 . . ? C35A C34A C33A 112.5(6) . . ? C35A C34A H34E 109.1 . . ? C33A C34A H34E 109.1 . . ? C35A C34A H34F 109.1 . . ? C33A C34A H34F 109.1 . . ? H34E C34A H34F 107.8 . . ? C36A C35A C34A 113.9(8) . . ? C36A C35A H35E 108.8 . . ? C34A C35A H35E 108.7 . . ? C36A C35A H35F 108.8 . . ? C34A C35A H35F 108.8 . . ? H35E C35A H35F 107.7 . . ? C35A C36A H36G 109.5 . . ? C35A C36A H36H 109.4 . . ? H36G C36A H36H 109.5 . . ? C35A C36A H36I 109.5 . . ? H36G C36A H36I 109.5 . . ? H36H C36A H36I 109.5 . . ? O8A C53A C25A 120.2(5) . . ? O8A C53A C54A 118.8(5) . . ? C25A C53A C54A 121.0(5) . . ? C55A C54A C53A 114.4(6) . . ? C55A C54A H54C 108.7 . . ? C53A C54A H54C 108.7 . . ? C55A C54A H54D 108.7 . . ? C53A C54A H54D 108.7 . . ? H54C C54A H54D 107.6 . . ? C54A C55A C56A 112.8(6) . . ? C54A C55A H55C 109.0 . . ? C56A C55A H55C 109.0 . . ? C54A C55A H55D 109.0 . . ? C56A C55A H55D 109.0 . . ? H55C C55A H55D 107.8 . . ? C57A C56A C55A 113.0(6) . . ? C57A C56A H56C 109.0 . . ? C55A C56A H56C 109.0 . . ? C57A C56A H56D 109.0 . . ? C55A C56A H56D 109.0 . . ? H56C C56A H56D 107.8 . . ? C58A C57A C56A 114.0(6) . . ? C58A C57A H57C 108.7 . . ? C56A C57A H57C 108.7 . . ? C58A C57A H57D 108.8 . . ? C56A C57A H57D 108.8 . . ? H57C C57A H57D 107.6 . . ? C57A C58A C59A 114.5(6) . . ? C57A C58A H58C 108.6 . . ? C59A C58A H58C 108.6 . . ? C57A C58A H58D 108.6 . . ? C59A C58A H58D 108.6 . . ? H58C C58A H58D 107.6 . . ? C60A C59A C58A 114.1(7) . . ? C60A C59A H59C 108.7 . . ? C58A C59A H59C 108.7 . . ? C60A C59A H59D 108.7 . . ? C58A C59A H59D 108.7 . . ? H59C C59A H59D 107.6 . . ? C59A C60A H60D 109.5 . . ? C59A C60A H60E 109.5 . . ? H60D C60A H60E 109.5 . . ? C59A C60A H60F 109.5 . . ? H60D C60A H60F 109.5 . . ? H60E C60A H60F 109.5 . . ? O7A C45A C18A 120.2(4) . . ? O7A C45A C46A 120.3(4) . . ? C18A C45A C46A 119.5(4) . . ? C45A C46A C47A 114.8(4) . . ? C45A C46A H46C 108.6 . . ? C47A C46A H46C 108.6 . . ? C45A C46A H46D 108.6 . . ? C47A C46A H46D 108.6 . . ? H46C C46A H46D 107.5 . . ? C46A C47A C48A 113.3(4) . . ? C46A C47A H47C 108.9 . . ? C48A C47A H47C 108.9 . . ? C46A C47A H47D 108.9 . . ? C48A C47A H47D 108.9 . . ? H47C C47A H47D 107.7 . . ? C47A C48A C49A 114.4(4) . . ? C47A C48A H48C 108.7 . . ? C49A C48A H48C 108.7 . . ? C47A C48A H48D 108.7 . . ? C49A C48A H48D 108.7 . . ? H48C C48A H48D 107.6 . . ? C50A C49A C48A 114.0(5) . . ? C50A C49A H49C 108.7 . . ? C48A C49A H49C 108.7 . . ? C50A C49A H49D 108.7 . . ? C48A C49A H49D 108.7 . . ? H49C C49A H49D 107.6 . . ? C49A C50A C51A 112.6(5) . . ? C49A C50A H50C 109.1 . . ? C51A C50A H50C 109.1 . . ? C49A C50A H50D 109.1 . . ? C51A C50A H50D 109.1 . . ? H50C C50A H50D 107.8 . . ? C52A C51A C50A 108.9(6) . . ? C52A C51A H51C 109.9 . . ? C50A C51A H51C 109.9 . . ? C52A C51A H51D 109.9 . . ? C50A C51A H51D 109.9 . . ? H51C C51A H51D 108.3 . . ? C51A C52A H52D 109.5 . . ? C51A C52A H52E 109.5 . . ? H52D C52A H52E 109.5 . . ? C51A C52A H52F 109.5 . . ? H52D C52A H52F 109.5 . . ? H52E C52A H52F 109.5 . . ? O6A C37A C38A 120.7(5) . . ? O6A C37A C11A 120.2(5) . . ? C38A C37A C11A 119.0(4) . . ? C39A C38A C37A 115.4(5) . . ? C39A C38A H38C 108.4 . . ? C37A C38A H38C 108.4 . . ? C39A C38A H38D 108.4 . . ? C37A C38A H38D 108.4 . . ? H38C C38A H38D 107.5 . . ? C40A C39A C38A 115.2(6) . . ? C40A C39A H39C 108.5 . . ? C38A C39A H39C 108.5 . . ? C40A C39A H39D 108.5 . . ? C38A C39A H39D 108.5 . . ? H39C C39A H39D 107.5 . . ? C39A C40A C41A 116.1(6) . . ? C39A C40A H40C 108.3 . . ? C41A C40A H40C 108.3 . . ? C39A C40A H40D 108.3 . . ? C41A C40A H40D 108.3 . . ? H40C C40A H40D 107.4 . . ? C42A C41A C40A 113.5(6) . . ? C42A C41A H41C 108.9 . . ? C40A C41A H41C 108.9 . . ? C42A C41A H41D 108.9 . . ? C40A C41A H41D 108.9 . . ? H41C C41A H41D 107.7 . . ? C41A C42A C43A 113.1(6) . . ? C41A C42A H42C 109.0 . . ? C43A C42A H42C 108.9 . . ? C41A C42A H42D 109.0 . . ? C43A C42A H42D 109.0 . . ? H42C C42A H42D 107.8 . . ? C44A C43A C42A 110.0(6) . . ? C44A C43A H43C 109.7 . . ? C42A C43A H43C 109.7 . . ? C44A C43A H43D 109.6 . . ? C42A C43A H43D 109.6 . . ? H43C C43A H43D 108.2 . . ? C43A C44A H44D 109.5 . . ? C43A C44A H44E 109.5 . . ? H44D C44A H44E 109.5 . . ? C43A C44A H44F 109.5 . . ? H44D C44A H44F 109.5 . . ? H44E C44A H44F 109.5 . . ? O1G C1G C6G 121.1(6) . . ? O1G C1G C2G 122.3(5) . . ? C6G C1G C2G 116.5(5) . . ? C1G C2G C3G 115.3(5) . . ? C1G C2G H2G1 108.5 . . ? C3G C2G H2G1 108.5 . . ? C1G C2G H2G2 108.5 . . ? C3G C2G H2G2 108.5 . . ? H2G1 C2G H2G2 107.5 . . ? C5G C4G C3G 112.0(6) . . ? C5G C4G H4G1 109.0 . . ? C3G C4G H4G1 109.0 . . ? C5G C4G H4G2 108.8 . . ? C3G C4G H4G2 108.9 . . ? H4G1 C4G H4G2 108.0 . . ? C6G C5G C4G 126.4(7) . . ? C6G C5G H5G 116.8 . . ? C4G C5G H5G 116.8 . . ? C5G C6G C7G 124.9(7) . . ? C5G C6G C1G 119.3(6) . . ? C7G C6G C1G 115.8(6) . . ? C6G C7G H7G1 109.5 . . ? C6G C7G H7G2 109.5 . . ? H7G1 C7G H7G2 109.5 . . ? C6G C7G H7G3 109.5 . . ? H7G1 C7G H7G3 109.5 . . ? H7G2 C7G H7G3 109.5 . . ? C4G C3G C2G 109.6(5) . . ? C4G C3G C8G 105.3(9) . . ? C2G C3G C8G 120.0(10) . . ? C4G C3G H3G 107.1 . . ? C2G C3G H3G 107.1 . . ? C8G C3G H3G 107.1 . . ? C9G C8G C10G 123.5(15) . . ? C9G C8G C3G 112.8(16) . . ? C10G C8G C3G 123.5(12) . . ? C8G C9G H9G1 120.0 . . ? C8G C9G H9G2 120.0 . . ? H9G1 C9G H9G2 120.0 . . ? C9I C8I C10I 119.0(10) . . ? C8I C9I H9I1 120.0 . . ? C8I C9I H9I2 120.0 . . ? H9I1 C9I H9I2 120.0 . . ? C8I C10I H10E 109.5 . . ? C8I C10I H10F 109.5 . . ? H10E C10I H10F 109.5 . . ? C8I C10I H10G 109.5 . . ? H10E C10I H10G 109.5 . . ? H10F C10I H10G 109.5 . . ? O1H C1H C6H 120.3(5) . . ? O1H C1H C2H 120.2(5) . . ? C6H C1H C2H 119.4(5) . . ? C1H C2H C3H 113.4(5) . . ? C1H C2H H2H1 108.9 . . ? C3H C2H H2H1 108.9 . . ? C1H C2H H2H2 108.9 . . ? C3H C2H H2H2 108.9 . . ? H2H1 C2H H2H2 107.7 . . ? C8H C3H C2H 115.0(4) . . ? C8H C3H C4H 110.5(4) . . ? C2H C3H C4H 108.7(4) . . ? C8H C3H H3H 107.4 . . ? C2H C3H H3H 107.4 . . ? C4H C3H H3H 107.4 . . ? C5H C4H C3H 112.2(4) . . ? C5H C4H H4H1 109.2 . . ? C3H C4H H4H1 109.2 . . ? C5H C4H H4H2 109.2 . . ? C3H C4H H4H2 109.2 . . ? H4H1 C4H H4H2 107.9 . . ? C6H C5H C4H 123.5(5) . . ? C6H C5H H5H 118.2 . . ? C4H C5H H5H 118.2 . . ? C5H C6H C1H 119.3(5) . . ? C5H C6H C7H 123.5(5) . . ? C1H C6H C7H 117.2(5) . . ? C6H C7H H7H1 109.5 . . ? C6H C7H H7H2 109.5 . . ? H7H1 C7H H7H2 109.5 . . ? C6H C7H H7H3 109.5 . . ? H7H1 C7H H7H3 109.5 . . ? H7H2 C7H H7H3 109.5 . . ? C9H C8H C10H 123.0(5) . . ? C9H C8H C3H 121.7(5) . . ? C10H C8H C3H 115.3(5) . . ? C8H C9H H9H1 120.0 . . ? C8H C9H H9H2 120.0 . . ? H9H1 C9H H9H2 120.0 . . ? C8H C10H H10H 109.5 . . ? C8H C10H H10I 109.5 . . ? H10H C10H H10I 109.5 . . ? C8H C10H H10J 109.5 . . ? H10H C10H H10J 109.5 . . ? H10I C10H H10J 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 175.2(5) . . . . ? C6 C1 C2 C3 -3.9(7) . . . . ? O1 C1 C2 C28 -3.8(7) . . . . ? C6 C1 C2 C28 177.1(4) . . . . ? C1 C2 C3 C4 2.7(8) . . . . ? C28 C2 C3 C4 -178.3(5) . . . . ? C2 C3 C4 C5 -0.7(8) . . . . ? C2 C3 C4 C29 -178.2(5) . . . . ? C3 C4 C5 C6 -0.3(8) . . . . ? C29 C4 C5 C6 177.3(5) . . . . ? C4 C5 C6 C1 -0.8(8) . . . . ? C4 C5 C6 C7 177.9(5) . . . . ? O1 C1 C6 C5 -176.1(4) . . . . ? C2 C1 C6 C5 2.9(7) . . . . ? O1 C1 C6 C7 5.1(7) . . . . ? C2 C1 C6 C7 -175.8(4) . . . . ? C5 C6 C7 C9 -94.9(5) . . . . ? C1 C6 C7 C9 83.9(6) . . . . ? O2 C8 C9 C10 179.2(4) . . . . ? C13 C8 C9 C10 -1.8(7) . . . . ? O2 C8 C9 C7 0.0(7) . . . . ? C13 C8 C9 C7 179.1(4) . . . . ? C6 C7 C9 C10 85.4(5) . . . . ? C6 C7 C9 C8 -95.5(5) . . . . ? C8 C9 C10 C11 1.7(7) . . . . ? C7 C9 C10 C11 -179.1(4) . . . . ? C9 C10 C11 C12 -1.5(7) . . . . ? C9 C10 C11 C37 179.8(4) . . . . ? C10 C11 C12 C13 1.5(7) . . . . ? C37 C11 C12 C13 -179.7(4) . . . . ? C11 C12 C13 C8 -1.7(7) . . . . ? C11 C12 C13 C14 177.9(4) . . . . ? O2 C8 C13 C12 -179.1(4) . . . . ? C9 C8 C13 C12 1.8(7) . . . . ? O2 C8 C13 C14 1.3(6) . . . . ? C9 C8 C13 C14 -177.8(4) . . . . ? C12 C13 C14 C16 -85.0(5) . . . . ? C8 C13 C14 C16 94.6(5) . . . . ? O3 C15 C16 C17 176.2(4) . . . . ? C20 C15 C16 C17 -3.5(7) . . . . ? O3 C15 C16 C14 -2.9(7) . . . . ? C20 C15 C16 C14 177.3(4) . . . . ? C13 C14 C16 C17 95.4(5) . . . . ? C13 C14 C16 C15 -85.5(6) . . . . ? C15 C16 C17 C18 2.5(7) . . . . ? C14 C16 C17 C18 -178.4(4) . . . . ? C16 C17 C18 C19 -1.2(8) . . . . ? C16 C17 C18 C45 178.1(4) . . . . ? C17 C18 C19 C20 0.8(7) . . . . ? C45 C18 C19 C20 -178.5(4) . . . . ? C18 C19 C20 C15 -1.8(7) . . . . ? C18 C19 C20 C21 176.9(4) . . . . ? O3 C15 C20 C19 -176.5(4) . . . . ? C16 C15 C20 C19 3.2(7) . . . . ? O3 C15 C20 C21 4.7(7) . . . . ? C16 C15 C20 C21 -175.5(4) . . . . ? C19 C20 C21 C23 -95.3(5) . . . . ? C15 C20 C21 C23 83.4(6) . . . . ? O4 C22 C23 C24 179.9(4) . . . . ? C27 C22 C23 C24 0.4(7) . . . . ? O4 C22 C23 C21 0.1(7) . . . . ? C27 C22 C23 C21 -179.4(4) . . . . ? C20 C21 C23 C24 83.4(5) . . . . ? C20 C21 C23 C22 -96.8(6) . . . . ? C22 C23 C24 C25 -0.9(7) . . . . ? C21 C23 C24 C25 178.9(5) . . . . ? C23 C24 C25 C26 0.5(7) . . . . ? C23 C24 C25 C53 -178.2(5) . . . . ? C24 C25 C26 C27 0.5(7) . . . . ? C53 C25 C26 C27 179.3(4) . . . . ? C25 C26 C27 C22 -1.0(7) . . . . ? C25 C26 C27 C28 175.9(4) . . . . ? O4 C22 C27 C26 -178.9(4) . . . . ? C23 C22 C27 C26 0.5(7) . . . . ? O4 C22 C27 C28 4.3(7) . . . . ? C23 C22 C27 C28 -176.3(4) . . . . ? C3 C2 C28 C27 96.1(6) . . . . ? C1 C2 C28 C27 -84.9(6) . . . . ? C26 C27 C28 C2 -84.5(6) . . . . ? C22 C27 C28 C2 92.3(6) . . . . ? C5 C4 C29 O5 4.9(10) . . . . ? C3 C4 C29 O5 -177.6(6) . . . . ? C5 C4 C29 C30 -161.2(5) . . . . ? C3 C4 C29 C30 16.3(9) . . . . ? O5 C29 C30 C31 79.3(8) . . . . ? C4 C29 C30 C31 -114.1(7) . . . . ? C29 C30 C31 C32 67.7(9) . . . . ? C30 C31 C32 C33 170.5(7) . . . . ? C31 C32 C33 C34 177.2(7) . . . . ? C32 C33 C34 C35 -131.1(16) . . . . ? C33 C34 C35 C36 -87(2) . . . . ? C10 C11 C37 O6 175.9(5) . . . . ? C12 C11 C37 O6 -2.7(7) . . . . ? C10 C11 C37 C38 -2.4(7) . . . . ? C12 C11 C37 C38 178.9(4) . . . . ? O6 C37 C38 C39 7.3(7) . . . . ? C11 C37 C38 C39 -174.3(4) . . . . ? C37 C38 C39 C40 75.5(6) . . . . ? C38 C39 C40 C41 177.9(5) . . . . ? C39 C40 C41 C42 73.4(8) . . . . ? C40 C41 C42 C43 176.2(5) . . . . ? C41 C42 C43 C44 179.6(6) . . . . ? C17 C18 C45 O7 174.3(5) . . . . ? C19 C18 C45 O7 -6.5(7) . . . . ? C17 C18 C45 C46 -6.5(7) . . . . ? C19 C18 C45 C46 172.8(4) . . . . ? O7 C45 C46 C47 12.5(7) . . . . ? C18 C45 C46 C47 -166.7(4) . . . . ? C45 C46 C47 C48 176.6(5) . . . . ? C46 C47 C48 C49 -176.5(5) . . . . ? C47 C48 C49 C50 -173.4(5) . . . . ? C48 C49 C50 C51 -172.5(5) . . . . ? C49 C50 C51 C52 174.7(5) . . . . ? C24 C25 C53 O8 165.0(5) . . . . ? C26 C25 C53 O8 -13.6(8) . . . . ? C24 C25 C53 C54 -19.2(8) . . . . ? C26 C25 C53 C54 162.2(5) . . . . ? O8 C53 C54 C55 -31.4(9) . . . . ? C25 C53 C54 C55 152.8(5) . . . . ? C53 C54 C55 C56 179.6(6) . . . . ? C54 C55 C56 C57 -73.3(7) . . . . ? C55 C56 C57 C58 -176.1(6) . . . . ? C56 C57 C58 C59 172.4(6) . . . . ? C57 C58 C59 C60 -176.2(6) . . . . ? O1A C1A C2A C3A 176.4(4) . . . . ? C6A C1A C2A C3A -2.5(7) . . . . ? O1A C1A C2A C14A -5.3(7) . . . . ? C6A C1A C2A C14A 175.8(4) . . . . ? C1A C2A C3A C4A 0.3(8) . . . . ? C14A C2A C3A C4A -178.0(5) . . . . ? C2A C3A C4A C5A 1.9(8) . . . . ? C2A C3A C4A C29A -177.7(5) . . . . ? C3A C4A C5A C6A -2.1(8) . . . . ? C29A C4A C5A C6A 177.5(5) . . . . ? C4A C5A C6A C1A 0.0(8) . . . . ? C4A C5A C6A C7A 178.6(5) . . . . ? O1A C1A C6A C5A -176.6(4) . . . . ? C2A C1A C6A C5A 2.4(7) . . . . ? O1A C1A C6A C7A 5.0(7) . . . . ? C2A C1A C6A C7A -176.1(5) . . . . ? C5A C6A C7A C23A -94.1(6) . . . . ? C1A C6A C7A C23A 84.4(6) . . . . ? O4A C22A C23A C24A 177.7(4) . . . . ? C27A C22A C23A C24A -0.9(7) . . . . ? O4A C22A C23A C7A -3.6(6) . . . . ? C27A C22A C23A C7A 177.9(4) . . . . ? C6A C7A C23A C24A 85.2(6) . . . . ? C6A C7A C23A C22A -93.4(6) . . . . ? C22A C23A C24A C25A 2.6(7) . . . . ? C7A C23A C24A C25A -176.1(4) . . . . ? C23A C24A C25A C26A -1.9(7) . . . . ? C23A C24A C25A C53A 178.2(4) . . . . ? C24A C25A C26A C27A -0.8(7) . . . . ? C53A C25A C26A C27A 179.1(4) . . . . ? C25A C26A C27A C22A 2.5(7) . . . . ? C25A C26A C27A C28A 179.8(4) . . . . ? O4A C22A C27A C26A 179.8(4) . . . . ? C23A C22A C27A C26A -1.7(7) . . . . ? O4A C22A C27A C28A 2.7(7) . . . . ? C23A C22A C27A C28A -178.8(4) . . . . ? C26A C27A C28A C16A -84.0(5) . . . . ? C22A C27A C28A C16A 93.1(6) . . . . ? O3A C15A C16A C17A 177.0(4) . . . . ? C20A C15A C16A C17A 0.3(7) . . . . ? O3A C15A C16A C28A -7.2(7) . . . . ? C20A C15A C16A C28A 176.0(4) . . . . ? C27A C28A C16A C15A -80.5(6) . . . . ? C27A C28A C16A C17A 95.2(5) . . . . ? C15A C16A C17A C18A -1.1(7) . . . . ? C28A C16A C17A C18A -176.9(4) . . . . ? C16A C17A C18A C19A 2.5(7) . . . . ? C16A C17A C18A C45A 179.1(4) . . . . ? C17A C18A C19A C20A -3.1(7) . . . . ? C45A C18A C19A C20A -179.7(4) . . . . ? C16A C15A C20A C19A -0.8(7) . . . . ? O3A C15A C20A C19A -177.6(4) . . . . ? C16A C15A C20A C21A -176.7(4) . . . . ? O3A C15A C20A C21A 6.6(7) . . . . ? C18A C19A C20A C15A 2.2(7) . . . . ? C18A C19A C20A C21A 178.3(4) . . . . ? C15A C20A C21A C9A 82.1(6) . . . . ? C19A C20A C21A C9A -93.7(5) . . . . ? C13A C8A C9A C10A 1.5(7) . . . . ? O2A C8A C9A C10A 178.2(4) . . . . ? C13A C8A C9A C21A 178.4(4) . . . . ? O2A C8A C9A C21A -4.9(6) . . . . ? C20A C21A C9A C8A -90.1(5) . . . . ? C20A C21A C9A C10A 86.7(5) . . . . ? C8A C9A C10A C11A -0.9(6) . . . . ? C21A C9A C10A C11A -177.9(4) . . . . ? C9A C10A C11A C12A 0.6(7) . . . . ? C9A C10A C11A C37A -179.6(4) . . . . ? C10A C11A C12A C13A -0.9(7) . . . . ? C37A C11A C12A C13A 179.4(4) . . . . ? O2A C8A C13A C12A -178.4(4) . . . . ? C9A C8A C13A C12A -1.8(7) . . . . ? O2A C8A C13A C14A 4.9(7) . . . . ? C9A C8A C13A C14A -178.6(4) . . . . ? C11A C12A C13A C8A 1.4(6) . . . . ? C11A C12A C13A C14A 178.4(4) . . . . ? C3A C2A C14A C13A 95.8(5) . . . . ? C1A C2A C14A C13A -82.4(6) . . . . ? C8A C13A C14A C2A 90.9(6) . . . . ? C12A C13A C14A C2A -85.8(5) . . . . ? C5A C4A C29A O5A 172.9(6) . . . . ? C3A C4A C29A O5A -7.5(9) . . . . ? C5A C4A C29A C30A -10.1(9) . . . . ? C3A C4A C29A C30A 169.5(6) . . . . ? O5A C29A C30A C31A -67.4(8) . . . . ? C4A C29A C30A C31A 115.4(7) . . . . ? C29A C30A C31A C32A -63.6(7) . . . . ? C30A C31A C32A C33A -174.1(5) . . . . ? C31A C32A C33A C34A -179.3(5) . . . . ? C32A C33A C34A C35A 177.4(6) . . . . ? C33A C34A C35A C36A -176.5(7) . . . . ? C26A C25A C53A O8A -162.8(5) . . . . ? C24A C25A C53A O8A 17.1(7) . . . . ? C26A C25A C53A C54A 19.6(8) . . . . ? C24A C25A C53A C54A -160.5(6) . . . . ? O8A C53A C54A C55A 35.2(10) . . . . ? C25A C53A C54A C55A -147.2(6) . . . . ? C53A C54A C55A C56A 177.8(6) . . . . ? C54A C55A C56A C57A 73.3(9) . . . . ? C55A C56A C57A C58A 176.8(6) . . . . ? C56A C57A C58A C59A -172.8(6) . . . . ? C57A C58A C59A C60A 177.1(7) . . . . ? C17A C18A C45A O7A 7.8(7) . . . . ? C19A C18A C45A O7A -175.6(5) . . . . ? C17A C18A C45A C46A -172.1(4) . . . . ? C19A C18A C45A C46A 4.5(7) . . . . ? O7A C45A C46A C47A -8.4(7) . . . . ? C18A C45A C46A C47A 171.4(4) . . . . ? C45A C46A C47A C48A -178.5(4) . . . . ? C46A C47A C48A C49A 174.2(4) . . . . ? C47A C48A C49A C50A 174.6(5) . . . . ? C48A C49A C50A C51A 173.0(5) . . . . ? C49A C50A C51A C52A -172.3(5) . . . . ? C12A C11A C37A O6A -177.9(4) . . . . ? C10A C11A C37A O6A 2.4(7) . . . . ? C12A C11A C37A C38A -0.1(7) . . . . ? C10A C11A C37A C38A -179.8(4) . . . . ? O6A C37A C38A C39A -10.2(8) . . . . ? C11A C37A C38A C39A 172.1(5) . . . . ? C37A C38A C39A C40A -72.6(7) . . . . ? C38A C39A C40A C41A -179.7(6) . . . . ? C39A C40A C41A C42A -71.7(8) . . . . ? C40A C41A C42A C43A 179.9(5) . . . . ? C41A C42A C43A C44A -178.1(6) . . . . ? O1G C1G C2G C3G 154.5(6) . . . . ? C6G C1G C2G C3G -26.5(8) . . . . ? C3G C4G C5G C6G 28.7(12) . . . . ? C4G C5G C6G C7G 175.7(8) . . . . ? C4G C5G C6G C1G -4.2(12) . . . . ? O1G C1G C6G C5G -178.0(7) . . . . ? C2G C1G C6G C5G 2.9(9) . . . . ? O1G C1G C6G C7G 2.0(10) . . . . ? C2G C1G C6G C7G -177.1(6) . . . . ? C5G C4G C3G C2G -48.5(8) . . . . ? C5G C4G C3G C8G -178.8(11) . . . . ? C1G C2G C3G C4G 49.3(8) . . . . ? C1G C2G C3G C8G 171.1(10) . . . . ? C4G C3G C8G C9G -160(2) . . . . ? C2G C3G C8G C9G 76(2) . . . . ? C4G C3G C8G C10G 16(2) . . . . ? C2G C3G C8G C10G -108.0(17) . . . . ? O1H C1H C2H C3H 154.7(5) . . . . ? C6H C1H C2H C3H -26.4(7) . . . . ? C1H C2H C3H C8H 176.2(5) . . . . ? C1H C2H C3H C4H 51.7(6) . . . . ? C8H C3H C4H C5H -178.1(5) . . . . ? C2H C3H C4H C5H -51.0(6) . . . . ? C3H C4H C5H C6H 25.8(9) . . . . ? C4H C5H C6H C1H 1.9(10) . . . . ? C4H C5H C6H C7H -179.5(6) . . . . ? O1H C1H C6H C5H 177.1(6) . . . . ? C2H C1H C6H C5H -1.9(9) . . . . ? O1H C1H C6H C7H -1.6(8) . . . . ? C2H C1H C6H C7H 179.5(5) . . . . ? C2H C3H C8H C9H 10.8(8) . . . . ? C4H C3H C8H C9H 134.4(7) . . . . ? C2H C3H C8H C10H -170.8(5) . . . . ? C4H C3H C8H C10H -47.2(6) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.30 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.545 _refine_diff_density_min -0.573 _refine_diff_density_rms 0.114 # Attachment '- 3a.cif' data_togr40b _database_code_depnum_ccdc_archive 'CCDC 780767' #TrackingRef '- 3a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C64 H80 O8, C10 H14 O' _chemical_formula_sum 'C74 H94 O9' _chemical_formula_weight 1127.49 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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 15.9123(11) _cell_length_b 24.6729(16) _cell_length_c 16.1465(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.295(4) _cell_angle_gamma 90.00 _cell_volume 6339.1(7) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _cell_measurement_reflns_used 9193 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 26.82 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.181 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2440 _exptl_absorpt_coefficient_mu 0.076 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.9239 _exptl_absorpt_correction_T_max 0.9850 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 193(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1% _diffrn_reflns_number 122207 _diffrn_reflns_av_R_equivalents 0.0586 _diffrn_reflns_av_sigmaI/netI 0.0362 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.26 _diffrn_reflns_theta_max 25.80 _reflns_number_total 12480 _reflns_number_gt 8208 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kappa APEX 2 (Bruker-AXS)' _computing_cell_refinement 'SAINT-NT (Bruker, 2003)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia)' _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Distances were restrained to a target value of 1.54 (0.01) for C-C bonds, 1.34(0.01) for C=C bonds and 0.84 (0.01) angstroms for O-H bonds regarding the bonds between O2 H2, O3 H3, O4 H4, O2A H2A, O3A H3A, O4A H4A, C32 C37, C41 C46, C50 C55, C59 C64, C7H C9H, C7G C8G, C7H C8H, C32A C37A, C41A C46A, C50A C55A, and C59A C64A of the hydroxylic groups of the calixarenes, the disordered para-cyclohexylpropanoyl groups and the terpene guest, respectively. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1527P)^2^+0.3274P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_number_reflns 12480 _refine_ls_number_parameters 1506 _refine_ls_number_restraints 17 _refine_ls_R_factor_all 0.1068 _refine_ls_R_factor_gt 0.0713 _refine_ls_wR_factor_ref 0.2327 _refine_ls_wR_factor_gt 0.2116 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.103 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.001 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.9794(2) 0.58927(15) 0.5832(2) 0.0482(10) Uani 1 1 d . . . H1 H 0.9293 0.5930 0.5696 0.072 Uiso 1 1 calc R . . O2 O 0.8288(2) 0.59198(15) 0.5055(2) 0.0469(10) Uani 1 1 d . . . H2 H 0.8475 0.5867 0.4576 0.070 Uiso 1 1 calc R . . O3 O 0.9152(2) 0.57981(16) 0.3640(2) 0.0495(10) Uani 1 1 d . . . H3 H 0.9594 0.5848 0.3900 0.074 Uiso 1 1 calc R . . O4 O 1.0670(2) 0.58402(15) 0.4431(2) 0.0482(10) Uani 1 1 d . . . H4 H 1.0389 0.5852 0.4870 0.072 Uiso 1 1 calc R . . O5 O 1.0910(2) 0.39088(16) 0.8046(2) 0.0489(10) Uani 1 1 d . . . O6 O 0.6322(4) 0.3891(3) 0.6439(3) 0.105(2) Uani 1 1 d . . . O7 O 0.7831(3) 0.3710(3) 0.1792(3) 0.107(2) Uani 1 1 d . . . O8 O 1.2399(3) 0.3681(2) 0.3292(3) 0.0756(15) Uani 1 1 d . . . C1 C 0.9883(3) 0.5458(2) 0.6351(3) 0.0341(12) Uani 1 1 d . . . C2 C 1.0682(3) 0.5201(2) 0.6416(3) 0.0349(10) Uani 1 1 d . . . C3 C 1.0768(3) 0.4789(2) 0.6976(3) 0.0314(9) Uani 1 1 d . . . H3B H 1.1300 0.4619 0.7038 0.038 Uiso 1 1 calc R . . C4 C 1.0099(3) 0.4610(2) 0.7462(3) 0.0360(10) Uani 1 1 d . . . C5 C 0.9322(3) 0.4863(2) 0.7378(3) 0.0355(10) Uani 1 1 d . . . H5 H 0.8866 0.4742 0.7707 0.043 Uiso 1 1 calc R . . C6 C 0.9194(3) 0.5290(2) 0.6823(3) 0.0337(10) Uani 1 1 d . . . C7 C 0.8324(3) 0.5524(2) 0.6722(3) 0.0419(14) Uani 1 1 d . . . H7A H 0.8369 0.5917 0.6612 0.050 Uiso 1 1 calc R . . H7B H 0.8012 0.5476 0.7245 0.050 Uiso 1 1 calc R . . C8 C 0.7861(3) 0.5453(2) 0.5209(3) 0.0338(13) Uani 1 1 d . . . C9 C 0.7836(3) 0.5259(2) 0.6022(3) 0.0360(13) Uani 1 1 d . . . C10 C 0.7386(3) 0.4786(2) 0.6181(3) 0.0378(14) Uani 1 1 d . . . H10 H 0.7350 0.4654 0.6732 0.045 Uiso 1 1 calc R . . C11 C 0.6988(3) 0.4504(2) 0.5539(3) 0.0368(13) Uani 1 1 d . . . C12 C 0.7028(3) 0.4709(2) 0.4729(3) 0.0376(13) Uani 1 1 d . . . H12 H 0.6757 0.4518 0.4292 0.045 Uiso 1 1 calc R . . C13 C 0.7456(3) 0.5182(2) 0.4555(3) 0.0340(13) Uani 1 1 d . . . C14 C 0.7487(3) 0.5371(2) 0.3659(3) 0.0390(13) Uani 1 1 d . . . H14A H 0.6946 0.5281 0.3385 0.047 Uiso 1 1 calc R . . H14B H 0.7552 0.5770 0.3649 0.047 Uiso 1 1 calc R . . C15 C 0.9012(3) 0.5329(2) 0.3193(3) 0.0370(13) Uani 1 1 d . . . C16 C 0.8195(3) 0.5117(2) 0.3173(3) 0.0406(14) Uani 1 1 d . . . C17 C 0.8060(3) 0.4655(2) 0.2729(3) 0.0396(14) Uani 1 1 d . . . H17 H 0.7513 0.4500 0.2721 0.047 Uiso 1 1 calc R . . C18 C 0.8708(3) 0.4398(2) 0.2278(3) 0.0415(14) Uani 1 1 d . . . C19 C 0.9516(3) 0.4631(2) 0.2310(3) 0.0407(14) Uani 1 1 d . . . H19 H 0.9961 0.4471 0.2006 0.049 Uiso 1 1 calc R . . C20 C 0.9670(3) 0.5097(2) 0.2785(3) 0.0401(14) Uani 1 1 d . . . C21 C 1.0563(3) 0.5323(3) 0.2835(3) 0.0428(11) Uani 1 1 d . . . H21A H 1.0864 0.5240 0.2315 0.051 Uiso 1 1 calc R . . H21B H 1.0541 0.5722 0.2898 0.051 Uiso 1 1 calc R . . C22 C 1.1033(3) 0.5343(2) 0.4347(3) 0.0386(11) Uani 1 1 d . . . C23 C 1.1038(3) 0.5076(2) 0.3569(3) 0.0389(11) Uani 1 1 d . . . C24 C 1.1451(3) 0.4595(2) 0.3489(3) 0.0402(11) Uani 1 1 d . . . H24 H 1.1461 0.4420 0.2965 0.048 Uiso 1 1 calc R . . C25 C 1.1853(3) 0.4357(2) 0.4155(3) 0.0388(11) Uani 1 1 d . . . C26 C 1.1827(3) 0.4621(2) 0.4917(3) 0.0393(11) Uani 1 1 d . . . H26 H 1.2104 0.4457 0.5376 0.047 Uiso 1 1 calc R . . C27 C 1.1419(3) 0.5105(2) 0.5039(3) 0.0369(10) Uani 1 1 d . . . C28 C 1.1411(3) 0.5382(2) 0.5881(3) 0.0397(11) Uani 1 1 d . . . H28A H 1.1945 0.5302 0.6174 0.048 Uiso 1 1 calc R . . H28B H 1.1378 0.5779 0.5800 0.048 Uiso 1 1 calc R . . C29 C 1.0226(3) 0.4142(2) 0.8032(3) 0.0386(11) Uani 1 1 d . . . C30 C 0.9533(4) 0.3982(3) 0.8630(4) 0.0625(15) Uani 1 1 d . . . H30A H 0.9575 0.4212 0.9131 0.075 Uiso 1 1 calc R . . H30B H 0.8981 0.4055 0.8365 0.075 Uiso 1 1 calc R . . C31 C 0.9568(4) 0.3396(3) 0.8886(4) 0.0695(17) Uani 1 1 d . . . H31A H 0.9184 0.3340 0.9359 0.083 Uiso 1 1 calc R . . H31B H 1.0145 0.3311 0.9077 0.083 Uiso 1 1 calc R . . C32 C 0.9326(5) 0.3003(3) 0.8190(6) 0.093(2) Uani 1 1 d D . . H32 H 0.9631 0.3137 0.7690 0.112 Uiso 1 1 calc R . . C33 C 0.9648(5) 0.2427(3) 0.8328(5) 0.100(2) Uani 1 1 d D . . H33A H 0.9440 0.2293 0.8868 0.119 Uiso 1 1 calc R . . H33B H 1.0270 0.2434 0.8357 0.119 Uiso 1 1 calc R . . C34 C 0.9374(7) 0.2029(4) 0.7646(7) 0.151(4) Uani 1 1 d D . . H34A H 0.9636 0.2131 0.7113 0.181 Uiso 1 1 calc R . . H34B H 0.9557 0.1657 0.7789 0.181 Uiso 1 1 calc R . . C35 C 0.8422(6) 0.2049(5) 0.7565(6) 0.152(5) Uani 1 1 d D . . H35A H 0.8164 0.1961 0.8105 0.183 Uiso 1 1 calc R . . H35B H 0.8231 0.1777 0.7156 0.183 Uiso 1 1 calc R . . C36 C 0.8138(5) 0.2616(5) 0.7288(5) 0.126(4) Uani 1 1 d D . . H36A H 0.8398 0.2710 0.6751 0.151 Uiso 1 1 calc R . . H36B H 0.7519 0.2626 0.7220 0.151 Uiso 1 1 calc R . . C37 C 0.8414(5) 0.3016(5) 0.7954(5) 0.124(4) Uani 1 1 d D . . H37A H 0.8276 0.3387 0.7760 0.149 Uiso 1 1 calc R . . H37B H 0.8078 0.2948 0.8457 0.149 Uiso 1 1 calc R . . C38 C 0.6509(3) 0.4009(3) 0.5728(3) 0.0460(12) Uani 1 1 d . . . C39 C 0.6301(5) 0.3616(3) 0.5080(4) 0.0725(19) Uani 1 1 d D . . H39A H 0.6339 0.3777 0.4520 0.087 Uiso 1 1 calc R . . H39B H 0.5735 0.3458 0.5159 0.087 Uiso 1 1 calc R . . C40 C 0.7002(7) 0.3198(4) 0.5239(10) 0.211(8) Uani 1 1 d D . . H40A H 0.7551 0.3370 0.5123 0.253 Uiso 1 1 calc R . . H40B H 0.6997 0.3097 0.5832 0.253 Uiso 1 1 calc R . . C41 C 0.6930(5) 0.2697(3) 0.4734(4) 0.0775(19) Uani 1 1 d D . . H41 H 0.6326 0.2585 0.4727 0.093 Uiso 1 1 calc R . . C42 C 0.7444(10) 0.2225(4) 0.5067(7) 0.180(6) Uani 1 1 d D . . H42A H 0.8032 0.2347 0.5137 0.216 Uiso 1 1 calc R . . H42B H 0.7229 0.2129 0.5622 0.216 Uiso 1 1 calc R . . C43 C 0.7441(9) 0.1726(4) 0.4544(6) 0.168(6) Uani 1 1 d D . . H43A H 0.6862 0.1584 0.4485 0.201 Uiso 1 1 calc R . . H43B H 0.7795 0.1442 0.4803 0.201 Uiso 1 1 calc R . . C44 C 0.7792(9) 0.1881(5) 0.3695(8) 0.209(7) Uani 1 1 d D . . H44A H 0.8375 0.2014 0.3764 0.250 Uiso 1 1 calc R . . H44B H 0.7810 0.1555 0.3339 0.250 Uiso 1 1 calc R . . C45 C 0.7271(10) 0.2315(5) 0.3267(7) 0.195(7) Uani 1 1 d D . . H45A H 0.6705 0.2172 0.3133 0.234 Uiso 1 1 calc R . . H45B H 0.7544 0.2426 0.2744 0.234 Uiso 1 1 calc R . . C46 C 0.7195(7) 0.2805(4) 0.3848(4) 0.115(3) Uani 1 1 d D . . H46A H 0.7746 0.2991 0.3864 0.138 Uiso 1 1 calc R . . H46B H 0.6785 0.3060 0.3600 0.138 Uiso 1 1 calc R . . C47 C 0.8526(4) 0.3888(3) 0.1800(3) 0.0515(13) Uani 1 1 d . . . C48 C 0.9174(5) 0.3641(3) 0.1297(5) 0.082(2) Uani 1 1 d . . . H48A H 0.9724 0.3754 0.1529 0.098 Uiso 1 1 calc R . . H48B H 0.9130 0.3800 0.0736 0.098 Uiso 1 1 calc R . . C49 C 0.9195(6) 0.3008(3) 0.1196(6) 0.098(3) Uani 1 1 d . . . H49A H 0.8611 0.2872 0.1147 0.118 Uiso 1 1 calc R . . H49B H 0.9489 0.2918 0.0675 0.118 Uiso 1 1 calc R . . C50 C 0.9621(4) 0.2723(3) 0.1896(4) 0.0735(18) Uani 1 1 d D . . H50 H 0.9338 0.2837 0.2419 0.088 Uiso 1 1 calc R . . C51 C 1.0522(5) 0.2871(3) 0.1968(5) 0.087(2) Uani 1 1 d D . . H51A H 1.0560 0.3268 0.2041 0.105 Uiso 1 1 calc R . . H51B H 1.0798 0.2781 0.1437 0.105 Uiso 1 1 calc R . . C52 C 1.1011(6) 0.2605(4) 0.2658(5) 0.113(3) Uani 1 1 d D . . H52A H 1.1604 0.2726 0.2652 0.136 Uiso 1 1 calc R . . H52B H 1.0765 0.2698 0.3202 0.136 Uiso 1 1 calc R . . C53 C 1.0954(7) 0.2007(4) 0.2503(7) 0.162(5) Uani 1 1 d D . . H53A H 1.1200 0.1924 0.1956 0.195 Uiso 1 1 calc R . . H53B H 1.1288 0.1813 0.2929 0.195 Uiso 1 1 calc R . . C54 C 1.0066(9) 0.1809(5) 0.2525(8) 0.236(10) Uani 1 1 d D . . H54A H 0.9817 0.1882 0.3074 0.283 Uiso 1 1 calc R . . H54B H 1.0048 0.1414 0.2422 0.283 Uiso 1 1 calc R . . C55 C 0.9572(6) 0.2113(3) 0.1845(6) 0.124(3) Uani 1 1 d D . . H55A H 0.9786 0.1997 0.1298 0.149 Uiso 1 1 calc R . . H55B H 0.8974 0.2004 0.1876 0.149 Uiso 1 1 calc R . . C56 C 1.2308(3) 0.3821(3) 0.3987(4) 0.0484(12) Uani 1 1 d . . . C57 C 1.2688(4) 0.3518(3) 0.4707(4) 0.0536(13) Uani 1 1 d . . . H57A H 1.2288 0.3511 0.5174 0.064 Uiso 1 1 calc R . . H57B H 1.3208 0.3702 0.4895 0.064 Uiso 1 1 calc R . . C58 C 1.2890(5) 0.2934(3) 0.4429(4) 0.0702(17) Uani 1 1 d . . . H58A H 1.2357 0.2756 0.4265 0.084 Uiso 1 1 calc R . . H58B H 1.3246 0.2954 0.3929 0.084 Uiso 1 1 calc R . . C59 C 1.3321(4) 0.2582(2) 0.5046(4) 0.0548(14) Uani 1 1 d D . . H59 H 1.2994 0.2579 0.5573 0.066 Uiso 1 1 calc R . . C60 C 1.4187(4) 0.2789(3) 0.5213(4) 0.0779(19) Uani 1 1 d D . . H60A H 1.4149 0.3141 0.5505 0.093 Uiso 1 1 calc R . . H60B H 1.4476 0.2851 0.4681 0.093 Uiso 1 1 calc R . . C61 C 1.4700(7) 0.2396(3) 0.5735(6) 0.122(3) Uani 1 1 d D . . H61A H 1.5290 0.2521 0.5768 0.146 Uiso 1 1 calc R . . H61B H 1.4472 0.2383 0.6304 0.146 Uiso 1 1 calc R . . C62 C 1.4667(7) 0.1834(3) 0.5350(6) 0.131(4) Uani 1 1 d D . . H62A H 1.4872 0.1849 0.4773 0.157 Uiso 1 1 calc R . . H62B H 1.5032 0.1583 0.5667 0.157 Uiso 1 1 calc R . . C63 C 1.3783(6) 0.1636(3) 0.5362(9) 0.192(7) Uani 1 1 d D . . H63A H 1.3523 0.1689 0.5912 0.231 Uiso 1 1 calc R . . H63B H 1.3748 0.1248 0.5207 0.231 Uiso 1 1 calc R . . C64 C 1.3368(7) 0.2004(3) 0.4695(6) 0.124(3) Uani 1 1 d D . . H64A H 1.3705 0.2000 0.4182 0.148 Uiso 1 1 calc R . . H64B H 1.2796 0.1871 0.4561 0.148 Uiso 1 1 calc R . . O1A O 0.4158(2) 0.23457(15) 0.8618(2) 0.0439(8) Uani 1 1 d . . . H1A H 0.4666 0.2317 0.8785 0.066 Uiso 1 1 calc R . . O2A O 0.3301(2) 0.22240(15) 1.0037(2) 0.0430(8) Uani 1 1 d . . . H2A H 0.3305 0.2159 0.9529 0.065 Uiso 1 1 calc R . . O3A O 0.4809(2) 0.22623(14) 1.0807(2) 0.0384(7) Uani 1 1 d . . . H3A H 0.4302 0.2225 1.0671 0.058 Uiso 1 1 calc R . . O4A O 0.5668(2) 0.23005(14) 0.9381(2) 0.0419(7) Uani 1 1 d . . . H4A H 0.5670 0.2209 0.9866 0.063 Uiso 1 1 calc R . . O5A O 0.2860(3) 0.4474(2) 0.6848(3) 0.0770(13) Uani 1 1 d . . . O6A O 0.1306(3) 0.4218(2) 1.1438(2) 0.0734(13) Uani 1 1 d . . . O7A O 0.5906(2) 0.42551(16) 1.3021(2) 0.0499(9) Uani 1 1 d . . . O8A O 0.7344(3) 0.44854(18) 0.8296(2) 0.0651(11) Uani 1 1 d . . . C1A C 0.4016(3) 0.2806(2) 0.8181(3) 0.0342(10) Uani 1 1 d . . . C2A C 0.4687(3) 0.3046(2) 0.7731(3) 0.0322(9) Uani 1 1 d . . . C3A C 0.4517(3) 0.3511(2) 0.7279(3) 0.0364(10) Uani 1 1 d . . . H3C H 0.4959 0.3681 0.6983 0.044 Uiso 1 1 calc R . . C4A C 0.3723(3) 0.3733(2) 0.7249(3) 0.0331(10) Uani 1 1 d . . . C5A C 0.3071(3) 0.3500(2) 0.7687(3) 0.0361(10) Uani 1 1 d . . . H5A H 0.2528 0.3659 0.7663 0.043 Uiso 1 1 calc R . . C6A C 0.3201(3) 0.3035(2) 0.8161(3) 0.0322(10) Uani 1 1 d . . . C7A C 0.2499(3) 0.2775(2) 0.8659(3) 0.0377(10) Uani 1 1 d . . . H7A1 H 0.1954 0.2852 0.8384 0.045 Uiso 1 1 calc R . . H7A2 H 0.2579 0.2377 0.8661 0.045 Uiso 1 1 calc R . . C8A C 0.2884(3) 0.2702(2) 1.0189(3) 0.0355(10) Uani 1 1 d . . . C9A C 0.2467(3) 0.2974(2) 0.9540(3) 0.0339(10) Uani 1 1 d . . . C10A C 0.2035(3) 0.3440(2) 0.9736(3) 0.0349(10) Uani 1 1 d . . . H10A H 0.1752 0.3630 0.9306 0.042 Uiso 1 1 calc R . . C11A C 0.1994(3) 0.3641(2) 1.0526(3) 0.0403(11) Uani 1 1 d . . . C12A C 0.2407(3) 0.3356(2) 1.1152(3) 0.0360(10) Uani 1 1 d . . . H12A H 0.2373 0.3488 1.1703 0.043 Uiso 1 1 calc R . . C13A C 0.2857(3) 0.2896(2) 1.1008(3) 0.0333(10) Uani 1 1 d . . . C14A C 0.3347(3) 0.2614(2) 1.1688(3) 0.0379(10) Uani 1 1 d . . . H14C H 0.3402 0.2225 1.1551 0.045 Uiso 1 1 calc R . . H14D H 0.3033 0.2643 1.2214 0.045 Uiso 1 1 calc R . . C15A C 0.4898(3) 0.2692(2) 1.1342(3) 0.0328(10) Uani 1 1 d . . . C16A C 0.4219(3) 0.2860(2) 1.1802(3) 0.0334(10) Uani 1 1 d . . . C17A C 0.4334(3) 0.3284(2) 1.2346(3) 0.0356(10) Uani 1 1 d . . . H17A H 0.3871 0.3404 1.2666 0.043 Uiso 1 1 calc R . . C18A C 0.5112(3) 0.3543(2) 1.2442(3) 0.0340(10) Uani 1 1 d . . . C19A C 0.5792(3) 0.3368(2) 1.1962(3) 0.0341(10) Uani 1 1 d . . . H19A H 0.6321 0.3543 1.2017 0.041 Uiso 1 1 calc R . . C20A C 0.5697(3) 0.29377(19) 1.1401(3) 0.0301(9) Uani 1 1 d . . . C21A C 0.6424(3) 0.2770(2) 1.0874(3) 0.0312(9) Uani 1 1 d . . . H21C H 0.6408 0.2372 1.0801 0.037 Uiso 1 1 calc R . . H21D H 0.6953 0.2861 1.1168 0.037 Uiso 1 1 calc R . . C22A C 0.6047(3) 0.2803(2) 0.9321(3) 0.0315(9) Uani 1 1 d . . . C23A C 0.6436(3) 0.30388(19) 1.0014(3) 0.0309(9) Uani 1 1 d . . . C24A C 0.6825(3) 0.3540(2) 0.9921(3) 0.0306(9) Uani 1 1 d . . . H24A H 0.7088 0.3706 1.0386 0.037 Uiso 1 1 calc R . . C25A C 0.6833(3) 0.3800(2) 0.9161(3) 0.0329(9) Uani 1 1 d . . . C26A C 0.6432(3) 0.3551(2) 0.8482(3) 0.0350(10) Uani 1 1 d . . . H26A H 0.6436 0.3728 0.7959 0.042 Uiso 1 1 calc R . . C27A C 0.6026(3) 0.3048(2) 0.8557(3) 0.0306(9) Uani 1 1 d . . . C28A C 0.5569(3) 0.2825(2) 0.7805(3) 0.0374(10) Uani 1 1 d . . . H28C H 0.5887 0.2920 0.7300 0.045 Uiso 1 1 calc R . . H28D H 0.5545 0.2425 0.7845 0.045 Uiso 1 1 calc R . . C29A C 0.3541(3) 0.4248(2) 0.6793(3) 0.0450(12) Uani 1 1 d . . . C30A C 0.4202(4) 0.4509(2) 0.6227(3) 0.0549(14) Uani 1 1 d . . . H30C H 0.4766 0.4405 0.6433 0.066 Uiso 1 1 calc R . . H30D H 0.4136 0.4353 0.5665 0.066 Uiso 1 1 calc R . . C31A C 0.4170(4) 0.5120(3) 0.6155(3) 0.0590(15) Uani 1 1 d . . . H31C H 0.3576 0.5234 0.6101 0.071 Uiso 1 1 calc R . . H31D H 0.4462 0.5229 0.5640 0.071 Uiso 1 1 calc R . . C32A C 0.4567(3) 0.5424(3) 0.6883(4) 0.0611(15) Uani 1 1 d D . . H32A H 0.4270 0.5293 0.7390 0.073 Uiso 1 1 calc R . . C33A C 0.4390(5) 0.6019(3) 0.6826(5) 0.097(2) Uani 1 1 d D . . H33C H 0.3779 0.6082 0.6881 0.117 Uiso 1 1 calc R . . H33D H 0.4565 0.6154 0.6276 0.117 Uiso 1 1 calc R . . C34A C 0.4860(6) 0.6340(4) 0.7507(6) 0.140(4) Uani 1 1 d D . . H34C H 0.4825 0.6730 0.7369 0.168 Uiso 1 1 calc R . . H34D H 0.4558 0.6286 0.8036 0.168 Uiso 1 1 calc R . . C35A C 0.5767(6) 0.6201(4) 0.7649(6) 0.128(4) Uani 1 1 d D . . H35C H 0.6107 0.6332 0.7177 0.154 Uiso 1 1 calc R . . H35D H 0.5973 0.6382 0.8159 0.154 Uiso 1 1 calc R . . C36A C 0.5861(5) 0.5602(3) 0.7732(5) 0.096(2) Uani 1 1 d D . . H36C H 0.5584 0.5483 0.8249 0.115 Uiso 1 1 calc R . . H36D H 0.6466 0.5512 0.7779 0.115 Uiso 1 1 calc R . . C37A C 0.5488(4) 0.5295(3) 0.7015(4) 0.079(2) Uani 1 1 d D . . H37C H 0.5552 0.4901 0.7116 0.095 Uiso 1 1 calc R . . H37D H 0.5802 0.5386 0.6506 0.095 Uiso 1 1 calc R . . C38A C 0.1533(3) 0.4145(3) 1.0742(3) 0.0491(13) Uani 1 1 d . . . C39A C 0.1380(4) 0.4569(3) 1.0098(4) 0.0609(15) Uani 1 1 d . . . H39C H 0.0791 0.4697 1.0122 0.073 Uiso 1 1 calc R . . H39D H 0.1486 0.4420 0.9539 0.073 Uiso 1 1 calc R . . C40A C 0.1986(4) 0.5033(2) 1.0287(3) 0.0561(14) Uani 1 1 d D . . H40C H 0.1899 0.5155 1.0865 0.067 Uiso 1 1 calc R . . H40D H 0.2570 0.4897 1.0245 0.067 Uiso 1 1 calc R . . C41A C 0.1881(4) 0.5506(3) 0.9719(4) 0.0775(19) Uani 1 1 d D . . H41A H 0.1265 0.5574 0.9647 0.093 Uiso 1 1 calc R . . C42A C 0.2252(7) 0.5401(3) 0.8867(4) 0.116(3) Uani 1 1 d D . . H42C H 0.2854 0.5308 0.8932 0.140 Uiso 1 1 calc R . . H42D H 0.1965 0.5084 0.8617 0.140 Uiso 1 1 calc R . . C43A C 0.2174(7) 0.5879(4) 0.8283(5) 0.127(4) Uani 1 1 d D . . H43C H 0.1574 0.5957 0.8167 0.152 Uiso 1 1 calc R . . H43D H 0.2456 0.5798 0.7752 0.152 Uiso 1 1 calc R . . C44A C 0.2591(6) 0.6367(4) 0.8704(5) 0.122(3) Uani 1 1 d D . . H44C H 0.3198 0.6288 0.8775 0.147 Uiso 1 1 calc R . . H44D H 0.2541 0.6684 0.8332 0.147 Uiso 1 1 calc R . . C45A C 0.2235(6) 0.6513(3) 0.9528(5) 0.115(3) Uani 1 1 d D . . H45C H 0.1645 0.6635 0.9464 0.138 Uiso 1 1 calc R . . H45D H 0.2564 0.6812 0.9780 0.138 Uiso 1 1 calc R . . C46A C 0.2277(5) 0.6017(3) 1.0070(5) 0.090(2) Uani 1 1 d D . . H46C H 0.1998 0.6102 1.0602 0.108 Uiso 1 1 calc R . . H46D H 0.2874 0.5940 1.0195 0.108 Uiso 1 1 calc R . . C47A C 0.5250(3) 0.4011(2) 1.3002(3) 0.0399(11) Uani 1 1 d . . . C48A C 0.4543(4) 0.4185(3) 1.3562(4) 0.0623(16) Uani 1 1 d . . . H48C H 0.4541 0.3947 1.4055 0.075 Uiso 1 1 calc R . . H48D H 0.4004 0.4130 1.3265 0.075 Uiso 1 1 calc R . . C49A C 0.4584(4) 0.4767(3) 1.3850(3) 0.0542(13) Uani 1 1 d . . . H49C H 0.5161 0.4847 1.4049 0.065 Uiso 1 1 calc R . . H49D H 0.4196 0.4816 1.4321 0.065 Uiso 1 1 calc R . . C50A C 0.4348(3) 0.5171(2) 1.3157(3) 0.0508(13) Uani 1 1 d D . . H50A H 0.4656 0.5075 1.2639 0.061 Uiso 1 1 calc R . . C51A C 0.3418(4) 0.5178(4) 1.2987(5) 0.093(2) Uani 1 1 d D . . H51C H 0.3113 0.5242 1.3511 0.112 Uiso 1 1 calc R . . H51D H 0.3243 0.4820 1.2769 0.112 Uiso 1 1 calc R . . C52A C 0.3181(5) 0.5624(4) 1.2353(5) 0.120(3) Uani 1 1 d D . . H52C H 0.3419 0.5531 1.1806 0.144 Uiso 1 1 calc R . . H52D H 0.2561 0.5640 1.2294 0.144 Uiso 1 1 calc R . . C53A C 0.3507(5) 0.6176(4) 1.2623(7) 0.125(3) Uani 1 1 d D . . H53C H 0.3375 0.6446 1.2188 0.150 Uiso 1 1 calc R . . H53D H 0.3216 0.6287 1.3135 0.150 Uiso 1 1 calc R . . C54A C 0.4441(4) 0.6171(3) 1.2778(5) 0.101(3) Uani 1 1 d D . . H54C H 0.4631 0.6529 1.2986 0.121 Uiso 1 1 calc R . . H54D H 0.4747 0.6088 1.2261 0.121 Uiso 1 1 calc R . . C55A C 0.4606(7) 0.5726(3) 1.3436(6) 0.125(4) Uani 1 1 d D . . H55C H 0.5212 0.5721 1.3575 0.150 Uiso 1 1 calc R . . H55D H 0.4295 0.5818 1.3946 0.150 Uiso 1 1 calc R . . C56A C 0.7275(3) 0.4311(2) 0.8996(3) 0.0389(11) Uani 1 1 d . . . C57A C 0.7639(3) 0.4644(2) 0.9696(3) 0.0367(10) Uani 1 1 d . . . H57C H 0.8169 0.4474 0.9888 0.044 Uiso 1 1 calc R . . H57D H 0.7240 0.4643 1.0165 0.044 Uiso 1 1 calc R . . C58A C 0.7813(3) 0.5220(2) 0.9443(3) 0.0469(12) Uani 1 1 d . . . H58C H 0.7269 0.5400 0.9326 0.056 Uiso 1 1 calc R . . H58D H 0.8133 0.5214 0.8919 0.056 Uiso 1 1 calc R . . C59A C 0.8300(3) 0.5568(2) 1.0073(4) 0.0544(13) Uani 1 1 d D . . H59A H 0.7998 0.5556 1.0614 0.065 Uiso 1 1 calc R . . C60A C 0.8315(4) 0.6154(2) 0.9769(5) 0.075(2) Uani 1 1 d D . . H60C H 0.7735 0.6300 0.9783 0.091 Uiso 1 1 calc R . . H60D H 0.8501 0.6158 0.9185 0.091 Uiso 1 1 calc R . . C61A C 0.8889(4) 0.6532(3) 1.0274(5) 0.093(2) Uani 1 1 d D . . H61C H 0.8929 0.6888 0.9994 0.112 Uiso 1 1 calc R . . H61D H 0.8645 0.6591 1.0830 0.112 Uiso 1 1 calc R . . C62A C 0.9757(4) 0.6288(3) 1.0363(6) 0.108(3) Uani 1 1 d D . . H62C H 1.0112 0.6528 1.0711 0.130 Uiso 1 1 calc R . . H62D H 1.0021 0.6260 0.9810 0.130 Uiso 1 1 calc R . . C63A C 0.9712(4) 0.5727(2) 1.0757(4) 0.0719(17) Uani 1 1 d D . . H63C H 1.0284 0.5577 1.0824 0.086 Uiso 1 1 calc R . . H63D H 0.9451 0.5753 1.1311 0.086 Uiso 1 1 calc R . . C64A C 0.9196(3) 0.5364(2) 1.0208(4) 0.0547(14) Uani 1 1 d D . . H64C H 0.9174 0.4998 1.0457 0.066 Uiso 1 1 calc R . . H64D H 0.9476 0.5331 0.9664 0.066 Uiso 1 1 calc R . . O1G O 1.0525(3) 0.18032(18) 0.5381(3) 0.0723(14) Uani 1 1 d . . . C1G C 1.0575(4) 0.2265(2) 0.5552(3) 0.0485(15) Uani 1 1 d . . . C2G C 1.0239(4) 0.2702(2) 0.5002(3) 0.0596(16) Uani 1 1 d . . . H2GA H 0.9779 0.2549 0.4659 0.071 Uiso 1 1 calc R . . H2GB H 1.0691 0.2819 0.4623 0.071 Uiso 1 1 calc R . . C3G C 0.9913(3) 0.3190(2) 0.5451(3) 0.0429(12) Uani 1 1 d . . . H3G H 0.9451 0.3062 0.5820 0.051 Uiso 1 1 calc R . . C4G C 1.0611(4) 0.3422(2) 0.6020(4) 0.0504(16) Uani 1 1 d . . . H4GA H 1.0997 0.3646 0.5684 0.061 Uiso 1 1 calc R . . H4GB H 1.0352 0.3660 0.6440 0.061 Uiso 1 1 calc R . . C5G C 1.1090(5) 0.3003(3) 0.6436(4) 0.075(2) Uani 1 1 d . . . H5G H 1.1458 0.3117 0.6867 0.090 Uiso 1 1 calc R . . C6G C 1.1067(5) 0.2468(3) 0.6276(4) 0.076(2) Uani 1 1 d . . . C7G C 0.9551(4) 0.3651(2) 0.4921(4) 0.0587(17) Uani 1 1 d D . . C8G C 0.9593(7) 0.3652(4) 0.4096(5) 0.126(4) Uani 1 1 d D . . H8GA H 0.9389 0.3955 0.3791 0.151 Uiso 1 1 calc R . . H8GB H 0.9827 0.3351 0.3813 0.151 Uiso 1 1 calc R . . C9G C 0.9194(6) 0.4110(3) 0.5351(6) 0.108(3) Uani 1 1 d . . . H9GA H 0.9648 0.4331 0.5587 0.163 Uiso 1 1 calc R . . H9GB H 0.8830 0.3980 0.5797 0.163 Uiso 1 1 calc R . . H9GC H 0.8864 0.4328 0.4961 0.163 Uiso 1 1 calc R . . C10G C 1.1590(7) 0.2058(3) 0.6723(5) 0.124(4) Uani 1 1 d . . . H10B H 1.2076 0.2238 0.6978 0.186 Uiso 1 1 calc R . . H10C H 1.1785 0.1783 0.6331 0.186 Uiso 1 1 calc R . . H10D H 1.1253 0.1885 0.7155 0.186 Uiso 1 1 calc R . . O1H O 0.5471(3) 0.63299(18) 1.0369(3) 0.0652(12) Uani 1 1 d . . . C1H C 0.5498(3) 0.5845(2) 1.0576(3) 0.0408(13) Uani 1 1 d . . . C2H C 0.4912(3) 0.5445(2) 1.0209(3) 0.0514(15) Uani 1 1 d . . . H2HA H 0.4771 0.5559 0.9637 0.062 Uiso 1 1 calc R . . H2HB H 0.4386 0.5444 1.0533 0.062 Uiso 1 1 calc R . . C3H C 0.5267(3) 0.48626(19) 1.0185(3) 0.0437(12) Uani 1 1 d . . . H3H H 0.5760 0.4871 0.9805 0.052 Uiso 1 1 calc R . . C4H C 0.5598(4) 0.4720(2) 1.1014(3) 0.0453(15) Uani 1 1 d . . . H4HA H 0.5935 0.4384 1.0967 0.054 Uiso 1 1 calc R . . H4HB H 0.5118 0.4641 1.1384 0.054 Uiso 1 1 calc R . . C5H C 0.6131(4) 0.5151(2) 1.1408(3) 0.0486(15) Uani 1 1 d . . . H5H H 0.6500 0.5045 1.1844 0.058 Uiso 1 1 calc R . . C6H C 0.6122(3) 0.5667(2) 1.1190(3) 0.0397(13) Uani 1 1 d . . . C7H C 0.4646(4) 0.4478(2) 0.9811(3) 0.0550(16) Uani 1 1 d D . . C8H C 0.4499(5) 0.4497(4) 0.8974(4) 0.107(3) Uani 1 1 d D . . H8HA H 0.4147 0.4234 0.8720 0.128 Uiso 1 1 calc R . . H8HB H 0.4751 0.4773 0.8648 0.128 Uiso 1 1 calc R . . C9H C 0.4253(5) 0.4051(3) 1.0292(5) 0.094(3) Uani 1 1 d D . . H9HA H 0.3776 0.4201 1.0599 0.141 Uiso 1 1 calc R . . H9HB H 0.4663 0.3900 1.0684 0.141 Uiso 1 1 calc R . . H9HC H 0.4054 0.3765 0.9919 0.141 Uiso 1 1 calc R . . C10H C 0.6675(3) 0.6094(2) 1.1602(4) 0.0541(15) Uani 1 1 d . . . H10E H 0.6328 0.6328 1.1953 0.081 Uiso 1 1 calc R . . H10F H 0.6948 0.6314 1.1176 0.081 Uiso 1 1 calc R . . H10G H 0.7104 0.5915 1.1943 0.081 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.061(3) 0.041(2) 0.042(2) 0.0032(19) -0.0036(19) 0.007(2) O2 0.051(2) 0.034(2) 0.055(2) 0.0045(19) -0.0089(18) 0.0037(19) O3 0.046(2) 0.047(3) 0.056(3) 0.001(2) -0.0004(19) -0.004(2) O4 0.053(2) 0.040(2) 0.052(2) 0.0125(19) -0.0021(19) 0.0034(19) O5 0.050(2) 0.054(3) 0.043(2) 0.013(2) 0.0003(18) 0.007(2) O6 0.108(4) 0.155(6) 0.050(3) 0.022(3) -0.007(3) -0.089(4) O7 0.049(3) 0.157(6) 0.114(4) -0.087(4) 0.017(3) -0.029(3) O8 0.084(3) 0.091(4) 0.052(3) -0.028(3) 0.002(2) 0.031(3) C1 0.041(3) 0.029(3) 0.032(3) -0.001(2) -0.010(2) 0.003(2) C2 0.026(2) 0.034(2) 0.045(3) -0.011(2) -0.0054(18) -0.0033(18) C3 0.029(2) 0.034(2) 0.031(2) -0.0024(18) -0.0063(17) 0.0006(18) C4 0.037(3) 0.042(3) 0.029(2) -0.0052(19) -0.0069(18) 0.001(2) C5 0.033(2) 0.047(3) 0.026(2) -0.008(2) -0.0004(17) 0.004(2) C6 0.031(2) 0.045(3) 0.025(2) -0.0109(19) 0.0046(17) 0.003(2) C7 0.050(3) 0.044(3) 0.032(3) -0.015(3) -0.001(2) 0.017(3) C8 0.027(3) 0.036(3) 0.039(3) 0.005(3) 0.004(2) 0.015(2) C9 0.028(3) 0.042(3) 0.038(3) -0.011(3) -0.004(2) 0.007(3) C10 0.022(3) 0.061(4) 0.030(3) 0.008(3) 0.004(2) 0.011(3) C11 0.035(3) 0.040(3) 0.035(3) 0.003(3) 0.007(2) 0.006(3) C12 0.037(3) 0.045(4) 0.031(3) 0.002(3) -0.005(2) 0.005(3) C13 0.024(3) 0.038(3) 0.040(3) -0.002(3) 0.006(2) 0.003(2) C14 0.030(3) 0.047(3) 0.039(3) 0.007(3) -0.010(2) 0.000(3) C15 0.037(3) 0.044(4) 0.031(3) 0.006(3) -0.006(2) 0.004(3) C16 0.039(3) 0.054(4) 0.029(3) 0.009(3) -0.005(2) 0.007(3) C17 0.029(3) 0.060(4) 0.029(3) 0.007(3) -0.006(2) -0.012(3) C18 0.037(3) 0.056(4) 0.031(3) 0.006(3) -0.009(2) -0.007(3) C19 0.029(3) 0.065(4) 0.028(3) 0.003(3) 0.000(2) 0.000(3) C20 0.035(3) 0.058(4) 0.028(3) 0.009(3) -0.004(2) -0.008(3) C21 0.027(2) 0.061(3) 0.040(3) 0.004(2) -0.0002(19) -0.008(2) C22 0.030(2) 0.044(3) 0.041(3) 0.008(2) 0.0030(19) -0.005(2) C23 0.031(2) 0.047(3) 0.038(2) 0.004(2) 0.0013(19) -0.009(2) C24 0.029(2) 0.055(3) 0.036(2) -0.008(2) 0.0028(18) -0.001(2) C25 0.025(2) 0.045(3) 0.047(3) -0.004(2) 0.0099(19) -0.003(2) C26 0.026(2) 0.052(3) 0.039(2) -0.001(2) -0.0034(18) -0.006(2) C27 0.027(2) 0.048(3) 0.035(2) 0.003(2) 0.0026(18) -0.004(2) C28 0.034(2) 0.037(2) 0.048(3) 0.003(2) -0.011(2) 0.001(2) C29 0.038(3) 0.043(3) 0.035(2) -0.004(2) -0.0015(19) -0.002(2) C30 0.075(4) 0.058(4) 0.055(3) 0.010(3) 0.009(3) -0.008(3) C31 0.064(4) 0.072(4) 0.072(4) 0.019(3) -0.001(3) -0.015(3) C32 0.093(6) 0.067(5) 0.119(6) 0.015(4) -0.033(5) -0.016(4) C33 0.099(6) 0.080(5) 0.120(6) -0.015(5) 0.018(5) 0.016(4) C34 0.227(15) 0.084(6) 0.141(9) -0.041(6) 0.011(9) 0.001(8) C35 0.127(9) 0.236(15) 0.093(7) -0.016(8) 0.000(6) -0.118(10) C36 0.072(5) 0.214(12) 0.091(6) -0.047(8) -0.007(4) -0.017(7) C37 0.126(7) 0.162(9) 0.084(6) -0.037(6) -0.036(5) 0.041(6) C38 0.039(3) 0.064(3) 0.036(3) 0.008(2) -0.002(2) 0.000(2) C39 0.118(6) 0.045(3) 0.055(3) -0.004(3) 0.024(3) -0.021(3) C40 0.116(9) 0.141(10) 0.38(2) -0.112(13) -0.032(11) 0.039(8) C41 0.077(5) 0.077(5) 0.079(5) 0.004(4) -0.012(4) -0.005(4) C42 0.250(17) 0.193(14) 0.097(7) -0.037(8) -0.078(9) 0.035(12) C43 0.252(15) 0.134(9) 0.117(8) 0.023(7) 0.034(9) 0.133(10) C44 0.206(14) 0.152(12) 0.268(18) 0.006(12) 0.073(13) 0.103(11) C45 0.289(18) 0.169(12) 0.128(9) -0.024(9) 0.055(10) 0.094(13) C46 0.146(8) 0.119(7) 0.079(5) -0.012(5) -0.015(5) 0.000(6) C47 0.045(3) 0.075(4) 0.035(3) 0.000(3) -0.005(2) -0.004(3) C48 0.081(5) 0.059(4) 0.105(5) -0.012(4) -0.033(4) 0.008(3) C49 0.094(6) 0.080(5) 0.120(6) -0.036(5) -0.034(5) 0.007(4) C50 0.091(5) 0.080(5) 0.050(3) 0.013(3) 0.015(3) -0.006(4) C51 0.119(7) 0.065(4) 0.078(5) 0.017(4) 0.009(4) 0.014(4) C52 0.097(6) 0.148(9) 0.094(6) 0.032(6) 0.006(5) 0.024(6) C53 0.206(13) 0.102(8) 0.178(11) 0.010(8) -0.080(10) 0.086(9) C54 0.38(2) 0.114(9) 0.217(14) 0.082(9) -0.197(16) -0.105(12) C55 0.106(7) 0.131(8) 0.136(8) -0.028(7) -0.016(6) -0.039(6) C56 0.031(3) 0.063(3) 0.051(3) 0.002(3) 0.001(2) 0.001(2) C57 0.052(3) 0.063(4) 0.046(3) -0.005(3) 0.008(2) 0.013(3) C58 0.081(4) 0.059(4) 0.070(4) 0.005(3) -0.004(3) 0.000(3) C59 0.057(3) 0.047(3) 0.060(3) 0.012(3) 0.004(3) 0.012(3) C60 0.111(6) 0.049(3) 0.073(4) -0.001(3) -0.004(4) 0.012(4) C61 0.140(8) 0.106(7) 0.119(7) 0.005(6) -0.044(6) 0.030(6) C62 0.214(13) 0.064(5) 0.115(7) 0.011(5) 0.009(7) 0.045(7) C63 0.136(9) 0.033(4) 0.41(2) -0.005(8) -0.103(11) 0.017(5) C64 0.175(10) 0.048(4) 0.148(8) -0.016(5) 0.005(7) 0.018(5) O1A 0.0444(19) 0.0367(18) 0.0504(19) -0.0014(15) 0.0013(15) -0.0017(15) O2A 0.0381(18) 0.0372(18) 0.054(2) -0.0042(15) 0.0010(14) -0.0011(14) O3A 0.0401(17) 0.0334(17) 0.0418(17) -0.0032(14) -0.0016(13) -0.0046(14) O4A 0.0425(18) 0.0314(17) 0.0519(19) -0.0017(15) -0.0003(15) -0.0007(14) O5A 0.048(2) 0.082(3) 0.101(3) 0.051(3) -0.004(2) 0.015(2) O6A 0.079(3) 0.096(3) 0.045(2) -0.013(2) 0.0045(19) 0.044(2) O7A 0.045(2) 0.053(2) 0.051(2) -0.0088(16) -0.0019(15) -0.0086(17) O8A 0.088(3) 0.068(3) 0.039(2) -0.0033(18) -0.0007(18) -0.036(2) C1A 0.037(2) 0.031(2) 0.034(2) -0.0100(19) -0.0049(18) 0.0054(19) C2A 0.033(2) 0.035(2) 0.029(2) -0.0109(18) -0.0001(17) -0.0027(19) C3A 0.039(3) 0.041(3) 0.029(2) -0.0057(19) -0.0037(18) -0.012(2) C4A 0.031(2) 0.044(3) 0.025(2) -0.0036(18) -0.0025(16) -0.009(2) C5A 0.034(2) 0.046(3) 0.028(2) -0.0060(19) -0.0089(18) -0.008(2) C6A 0.026(2) 0.040(2) 0.031(2) -0.0110(19) -0.0030(17) -0.0021(18) C7A 0.032(2) 0.045(3) 0.036(2) -0.004(2) 0.0005(18) -0.009(2) C8A 0.030(2) 0.037(2) 0.039(2) 0.002(2) -0.0004(18) -0.004(2) C9A 0.030(2) 0.041(3) 0.030(2) -0.0042(19) -0.0097(17) -0.0128(19) C10A 0.021(2) 0.050(3) 0.034(2) 0.008(2) 0.0010(17) -0.0035(19) C11A 0.025(2) 0.058(3) 0.039(2) 0.001(2) 0.0004(18) 0.002(2) C12A 0.033(2) 0.046(3) 0.030(2) 0.0042(19) 0.0050(17) -0.001(2) C13A 0.028(2) 0.043(3) 0.029(2) 0.0002(19) 0.0038(17) -0.0127(19) C14A 0.027(2) 0.044(3) 0.043(3) 0.000(2) 0.0017(18) 0.001(2) C15A 0.034(2) 0.029(2) 0.035(2) 0.0120(19) 0.0004(18) 0.0006(19) C16A 0.038(3) 0.029(2) 0.033(2) 0.0057(18) -0.0080(19) -0.0016(19) C17A 0.037(2) 0.031(2) 0.039(2) 0.0080(19) 0.0018(19) 0.0028(19) C18A 0.038(2) 0.028(2) 0.036(2) 0.0059(18) -0.0002(18) 0.0006(19) C19A 0.031(2) 0.031(2) 0.041(2) 0.0109(19) -0.0021(18) -0.0032(18) C20A 0.039(2) 0.026(2) 0.025(2) 0.0036(17) -0.0027(17) -0.0002(18) C21A 0.028(2) 0.029(2) 0.036(2) 0.0050(18) 0.0003(17) 0.0111(18) C22A 0.023(2) 0.029(2) 0.043(2) -0.0029(19) 0.0045(17) 0.0054(18) C23A 0.025(2) 0.025(2) 0.042(2) -0.0020(18) -0.0030(18) 0.0091(17) C24A 0.025(2) 0.029(2) 0.038(2) -0.0102(18) 0.0047(17) 0.0009(17) C25A 0.032(2) 0.037(2) 0.030(2) -0.0031(19) 0.0025(17) 0.0044(19) C26A 0.030(2) 0.042(3) 0.033(2) -0.0064(19) 0.0007(17) 0.0048(19) C27A 0.022(2) 0.033(2) 0.036(2) -0.0065(19) 0.0004(17) 0.0071(18) C28A 0.041(3) 0.043(3) 0.029(2) -0.010(2) 0.0046(18) -0.004(2) C29A 0.040(3) 0.053(3) 0.042(3) 0.009(2) -0.012(2) -0.003(2) C30A 0.067(4) 0.047(3) 0.050(3) 0.001(2) 0.008(3) -0.021(3) C31A 0.065(4) 0.068(4) 0.044(3) 0.009(3) 0.004(3) -0.009(3) C32A 0.049(3) 0.070(4) 0.064(4) -0.004(3) 0.006(3) -0.020(3) C33A 0.102(6) 0.063(4) 0.127(7) -0.006(4) 0.028(5) -0.021(4) C34A 0.201(12) 0.065(5) 0.154(9) -0.065(6) 0.037(8) -0.023(6) C35A 0.122(8) 0.122(8) 0.141(8) -0.064(7) 0.007(6) -0.023(7) C36A 0.076(5) 0.118(7) 0.094(5) -0.024(5) -0.008(4) -0.012(5) C37A 0.051(4) 0.100(5) 0.088(5) -0.010(4) 0.002(3) -0.013(4) C38A 0.039(3) 0.062(3) 0.047(3) -0.010(2) -0.003(2) 0.013(2) C39A 0.067(4) 0.055(3) 0.061(3) -0.012(3) -0.015(3) 0.017(3) C40A 0.058(3) 0.066(4) 0.044(3) -0.006(3) -0.015(2) 0.000(3) C41A 0.067(4) 0.093(5) 0.072(4) -0.004(4) -0.003(3) -0.018(4) C42A 0.200(10) 0.075(5) 0.074(5) -0.010(4) 0.015(6) 0.011(6) C43A 0.164(10) 0.148(9) 0.068(5) -0.018(6) 0.008(5) -0.024(7) C44A 0.141(8) 0.124(7) 0.101(6) 0.019(6) 0.043(6) -0.034(7) C45A 0.122(7) 0.098(6) 0.124(7) 0.024(6) 0.019(6) -0.006(5) C46A 0.108(6) 0.062(4) 0.099(5) 0.009(4) 0.001(4) -0.016(4) C47A 0.043(3) 0.034(2) 0.042(3) -0.001(2) -0.001(2) -0.004(2) C48A 0.056(3) 0.055(3) 0.077(4) -0.019(3) 0.030(3) -0.012(3) C49A 0.061(3) 0.054(3) 0.047(3) -0.019(2) 0.000(2) -0.006(3) C50A 0.047(3) 0.052(3) 0.053(3) -0.009(3) 0.017(2) 0.000(2) C51A 0.049(4) 0.115(6) 0.116(6) 0.005(5) 0.010(4) 0.005(4) C52A 0.083(6) 0.189(11) 0.087(6) 0.011(7) -0.023(4) -0.009(7) C53A 0.109(7) 0.093(7) 0.174(10) 0.030(7) 0.022(6) 0.028(6) C54A 0.083(5) 0.071(5) 0.149(8) -0.001(5) 0.009(5) 0.012(4) C55A 0.175(9) 0.075(5) 0.126(7) -0.028(5) -0.083(6) 0.020(6) C56A 0.041(3) 0.044(3) 0.032(2) 0.006(2) 0.0056(19) -0.006(2) C57A 0.029(2) 0.037(2) 0.043(2) -0.004(2) 0.0061(18) -0.0012(19) C58A 0.046(3) 0.041(3) 0.054(3) 0.008(2) -0.009(2) -0.003(2) C59A 0.063(3) 0.038(3) 0.063(3) 0.004(2) 0.016(3) 0.000(2) C60A 0.046(3) 0.042(3) 0.138(6) 0.002(4) -0.027(3) 0.008(3) C61A 0.109(6) 0.044(4) 0.126(6) -0.008(4) -0.013(5) -0.018(4) C62A 0.079(5) 0.047(4) 0.197(9) -0.001(5) -0.067(5) -0.026(4) C63A 0.052(3) 0.058(4) 0.106(5) 0.005(4) -0.017(3) -0.006(3) C64A 0.040(3) 0.047(3) 0.077(4) 0.010(3) -0.009(2) -0.001(2) O1H 0.107(4) 0.039(3) 0.071(3) -0.014(2) -0.033(3) 0.004(3) C1H 0.059(4) 0.036(4) 0.051(3) -0.013(3) -0.003(3) 0.002(3) C2H 0.076(4) 0.046(3) 0.056(3) -0.011(3) -0.024(3) -0.004(3) C3H 0.045(3) 0.040(3) 0.044(3) -0.004(2) -0.003(2) -0.002(2) C4H 0.050(4) 0.043(4) 0.058(4) -0.020(3) -0.004(3) -0.011(3) C5H 0.102(6) 0.047(4) 0.075(5) -0.020(4) -0.051(4) 0.017(4) C6H 0.113(6) 0.049(4) 0.065(4) -0.019(3) -0.057(4) 0.025(4) C7H 0.057(4) 0.044(4) 0.075(4) -0.008(3) -0.023(3) 0.004(3) C8H 0.211(12) 0.069(6) 0.099(7) 0.015(5) -0.026(7) 0.021(7) C9H 0.091(6) 0.070(6) 0.163(9) 0.000(6) -0.028(6) 0.042(5) C10H 0.205(10) 0.062(5) 0.104(6) -0.025(5) -0.109(7) 0.043(6) O1G 0.085(3) 0.038(3) 0.073(3) 0.018(2) -0.020(2) 0.001(2) C1G 0.055(3) 0.031(3) 0.037(3) 0.006(2) -0.008(2) 0.006(3) C2G 0.053(3) 0.045(3) 0.057(3) 0.000(3) -0.014(3) 0.015(3) C3G 0.051(3) 0.038(3) 0.043(3) 0.004(2) -0.006(2) -0.004(2) C4G 0.051(4) 0.033(3) 0.051(4) -0.001(3) -0.012(3) -0.006(3) C5G 0.059(4) 0.040(4) 0.047(3) 0.007(3) -0.014(3) 0.005(3) C6G 0.048(3) 0.034(3) 0.037(3) 0.000(2) 0.006(2) 0.005(3) C7G 0.054(4) 0.054(4) 0.057(4) 0.000(3) -0.008(3) -0.007(3) C8G 0.124(7) 0.131(8) 0.066(5) -0.022(5) -0.005(5) -0.068(7) C9G 0.109(6) 0.088(6) 0.085(5) 0.035(5) -0.045(4) -0.042(5) C10G 0.050(3) 0.049(4) 0.063(4) -0.009(3) -0.004(3) 0.007(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.367(6) . ? O1 H1 0.8400 . ? O2 C8 1.360(7) . ? O2 H2 0.8400 . ? O3 C15 1.381(7) . ? O3 H3 0.8400 . ? O4 C22 1.364(7) . ? O4 H4 0.8500 . ? O5 C29 1.230(6) . ? O6 C38 1.223(6) . ? O7 C47 1.191(7) . ? O8 C56 1.185(7) . ? C1 C6 1.402(7) . ? C1 C2 1.425(7) . ? C2 C3 1.367(7) . ? C2 C28 1.517(7) . ? C3 C4 1.398(7) . ? C3 H3B 0.9500 . ? C4 C5 1.390(7) . ? C4 C29 1.491(8) . ? C5 C6 1.396(7) . ? C5 H5 0.9500 . ? C6 C7 1.507(7) . ? C7 C9 1.515(7) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.398(7) . ? C8 C13 1.404(7) . ? C9 C10 1.394(8) . ? C10 C11 1.398(7) . ? C10 H10 0.9500 . ? C11 C12 1.405(7) . ? C11 C38 1.471(8) . ? C12 C13 1.382(8) . ? C12 H12 0.9500 . ? C13 C14 1.520(7) . ? C14 C16 1.512(8) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C20 1.366(8) . ? C15 C16 1.402(8) . ? C16 C17 1.364(8) . ? C17 C18 1.414(8) . ? C17 H17 0.9500 . ? C18 C19 1.410(7) . ? C18 C47 1.503(9) . ? C19 C20 1.402(8) . ? C19 H19 0.9500 . ? C20 C21 1.528(7) . ? C21 C23 1.530(7) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C27 1.401(7) . ? C22 C23 1.419(7) . ? C23 C24 1.362(8) . ? C24 C25 1.379(7) . ? C24 H24 0.9500 . ? C25 C26 1.392(7) . ? C25 C56 1.533(8) . ? C26 C27 1.375(8) . ? C26 H26 0.9500 . ? C27 C28 1.521(7) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.522(8) . ? C30 C31 1.505(10) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.532(11) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C37 1.499(8) . ? C32 C33 1.527(8) . ? C32 H32 1.0000 . ? C33 C34 1.537(8) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.522(9) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.535(9) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.523(8) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.463(9) . ? C39 C40 1.541(9) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.485(8) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.519(8) . ? C41 C46 1.517(8) . ? C41 H41 1.0000 . ? C42 C43 1.493(9) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.532(9) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.518(19) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.534(9) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.449(10) . ? C48 C49 1.570(11) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.491(11) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.483(8) . ? C50 C55 1.510(8) . ? C50 H50 1.0000 . ? C51 C52 1.506(8) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.499(9) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.496(9) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.542(8) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.506(8) . ? C57 C58 1.543(9) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 C59 1.487(9) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C60 1.492(7) . ? C59 C64 1.536(7) . ? C59 H59 1.0000 . ? C60 C61 1.520(7) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 C62 1.520(8) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C63 1.489(9) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.554(9) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? O1A C1A 1.355(7) . ? O1A H1A 0.8400 . ? O2A C8A 1.375(7) . ? O2A H2A 0.8400 . ? O3A C15A 1.375(6) . ? O3A H3A 0.8500 . ? O4A C22A 1.383(6) . ? O4A H4A 0.8100 . ? O5A C29A 1.222(7) . ? O6A C38A 1.195(6) . ? O7A C47A 1.206(6) . ? O8A C56A 1.215(6) . ? C1A C6A 1.416(7) . ? C1A C2A 1.423(7) . ? C2A C3A 1.386(8) . ? C2A C28A 1.508(7) . ? C3A C4A 1.378(7) . ? C3A H3C 0.9500 . ? C4A C5A 1.382(7) . ? C4A C29A 1.498(8) . ? C5A C6A 1.394(7) . ? C5A H5A 0.9500 . ? C6A C7A 1.521(7) . ? C7A C9A 1.507(7) . ? C7A H7A1 0.9900 . ? C7A H7A2 0.9900 . ? C8A C13A 1.406(7) . ? C8A C9A 1.409(7) . ? C9A C10A 1.377(8) . ? C10A C11A 1.369(7) . ? C10A H10A 0.9500 . ? C11A C12A 1.393(7) . ? C11A C38A 1.488(8) . ? C12A C13A 1.364(7) . ? C12A H12A 0.9500 . ? C13A C14A 1.511(7) . ? C14A C16A 1.525(7) . ? C14A H14C 0.9900 . ? C14A H14D 0.9900 . ? C15A C16A 1.376(7) . ? C15A C20A 1.411(7) . ? C16A C17A 1.378(7) . ? C17A C18A 1.402(7) . ? C17A H17A 0.9500 . ? C18A C19A 1.402(7) . ? C18A C47A 1.482(7) . ? C19A C20A 1.404(7) . ? C19A H19A 0.9500 . ? C20A C21A 1.498(6) . ? C21A C23A 1.539(6) . ? C21A H21C 0.9900 . ? C21A H21D 0.9900 . ? C22A C27A 1.375(7) . ? C22A C23A 1.401(7) . ? C23A C24A 1.391(7) . ? C24A C25A 1.385(7) . ? C24A H24A 0.9500 . ? C25A C26A 1.408(7) . ? C25A C56A 1.467(7) . ? C26A C27A 1.404(7) . ? C26A H26A 0.9500 . ? C27A C28A 1.515(7) . ? C28A H28C 0.9900 . ? C28A H28D 0.9900 . ? C29A C30A 1.538(8) . ? C30A C31A 1.514(9) . ? C30A H30C 0.9900 . ? C30A H30D 0.9900 . ? C31A C32A 1.528(8) . ? C31A H31C 0.9900 . ? C31A H31D 0.9900 . ? C32A C33A 1.499(7) . ? C32A C37A 1.515(7) . ? C32A H32A 1.0000 . ? C33A C34A 1.544(8) . ? C33A H33C 0.9900 . ? C33A H33D 0.9900 . ? C34A C35A 1.500(8) . ? C34A H34C 0.9900 . ? C34A H34D 0.9900 . ? C35A C36A 1.493(8) . ? C35A H35C 0.9900 . ? C35A H35D 0.9900 . ? C36A C37A 1.502(7) . ? C36A H36C 0.9900 . ? C36A H36D 0.9900 . ? C37A H37C 0.9900 . ? C37A H37D 0.9900 . ? C38A C39A 1.492(9) . ? C39A C40A 1.528(8) . ? C39A H39C 0.9900 . ? C39A H39D 0.9900 . ? C40A C41A 1.495(7) . ? C40A H40C 0.9900 . ? C40A H40D 0.9900 . ? C41A C46A 1.518(7) . ? C41A C42A 1.522(7) . ? C41A H41A 1.0000 . ? C42A C43A 1.516(8) . ? C42A H42C 0.9900 . ? C42A H42D 0.9900 . ? C43A C44A 1.532(8) . ? C43A H43C 0.9900 . ? C43A H43D 0.9900 . ? C44A C45A 1.493(8) . ? C44A H44C 0.9900 . ? C44A H44D 0.9900 . ? C45A C46A 1.507(8) . ? C45A H45C 0.9900 . ? C45A H45D 0.9900 . ? C46A H46C 0.9900 . ? C46A H46D 0.9900 . ? C47A C48A 1.509(8) . ? C48A C49A 1.510(8) . ? C48A H48C 0.9900 . ? C48A H48D 0.9900 . ? C49A C50A 1.543(9) . ? C49A H49C 0.9900 . ? C49A H49D 0.9900 . ? C50A C55A 1.497(7) . ? C50A C51A 1.504(7) . ? C50A H50A 1.0000 . ? C51A C52A 1.549(8) . ? C51A H51C 0.9900 . ? C51A H51D 0.9900 . ? C52A C53A 1.520(8) . ? C52A H52C 0.9900 . ? C52A H52D 0.9900 . ? C53A C54A 1.506(8) . ? C53A H53C 0.9900 . ? C53A H53D 0.9900 . ? C54A C55A 1.550(8) . ? C54A H54C 0.9900 . ? C54A H54D 0.9900 . ? C55A H55C 0.9900 . ? C55A H55D 0.9900 . ? C56A C57A 1.510(7) . ? C57A C58A 1.506(8) . ? C57A H57C 0.9900 . ? C57A H57D 0.9900 . ? C58A C59A 1.538(8) . ? C58A H58C 0.9900 . ? C58A H58D 0.9900 . ? C59A C60A 1.527(7) . ? C59A C64A 1.527(6) . ? C59A H59A 1.0000 . ? C60A C61A 1.538(7) . ? C60A H60C 0.9900 . ? C60A H60D 0.9900 . ? C61A C62A 1.513(8) . ? C61A H61C 0.9900 . ? C61A H61D 0.9900 . ? C62A C63A 1.525(7) . ? C62A H62C 0.9900 . ? C62A H62D 0.9900 . ? C63A C64A 1.502(7) . ? C63A H63C 0.9900 . ? C63A H63D 0.9900 . ? C64A H64C 0.9900 . ? C64A H64D 0.9900 . ? O1G C1G 1.175(7) . ? C1G C2G 1.493(9) . ? C1G C6G 1.490(8) . ? C2G C3G 1.499(8) . ? C2G H2GA 0.9900 . ? C2G H2GB 0.9900 . ? C3G C7G 1.533(8) . ? C3G C4G 1.547(7) . ? C3G H3G 1.0000 . ? C4G C5G 1.447(9) . ? C4G H4GA 0.9900 . ? C4G H4GB 0.9900 . ? C5G C6G 1.345(9) . ? C5G H5G 0.9500 . ? C6G C10G 1.493(9) . ? C7G C8G 1.335(8) . ? C7G C9G 1.445(10) . ? C8G H8GA 0.9500 . ? C8G H8GB 0.9500 . ? C9G H9GA 0.9800 . ? C9G H9GB 0.9800 . ? C9G H9GC 0.9800 . ? C10G H10B 0.9800 . ? C10G H10C 0.9800 . ? C10G H10D 0.9800 . ? O1H C1H 1.244(7) . ? C1H C6H 1.467(8) . ? C1H C2H 1.478(8) . ? C2H C3H 1.543(7) . ? C2H H2HA 0.9900 . ? C2H H2HB 0.9900 . ? C3H C4H 1.479(7) . ? C3H C7H 1.494(8) . ? C3H H3H 1.0000 . ? C4H C5H 1.499(8) . ? C4H H4HA 0.9900 . ? C4H H4HB 0.9900 . ? C5H C6H 1.323(8) . ? C5H H5H 0.9500 . ? C6H C10H 1.523(8) . ? C7H C8H 1.371(7) . ? C7H C9H 1.453(7) . ? C8H H8HA 0.9500 . ? C8H H8HB 0.9500 . ? C9H H9HA 0.9800 . ? C9H H9HB 0.9800 . ? C9H H9HC 0.9800 . ? C10H H10E 0.9800 . ? C10H H10F 0.9800 . ? C10H H10G 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 H1 109.5 . . ? C8 O2 H2 103.0 . . ? C15 O3 H3 122.0 . . ? C22 O4 H4 109.5 . . ? O1 C1 C6 119.1(5) . . ? O1 C1 C2 119.0(4) . . ? C6 C1 C2 121.9(5) . . ? C3 C2 C1 117.8(4) . . ? C3 C2 C28 121.5(5) . . ? C1 C2 C28 120.7(5) . . ? C2 C3 C4 122.2(5) . . ? C2 C3 H3B 118.9 . . ? C4 C3 H3B 118.9 . . ? C5 C4 C3 118.9(5) . . ? C5 C4 C29 121.8(5) . . ? C3 C4 C29 119.3(5) . . ? C4 C5 C6 121.9(5) . . ? C4 C5 H5 119.1 . . ? C6 C5 H5 119.1 . . ? C5 C6 C1 117.4(4) . . ? C5 C6 C7 119.3(4) . . ? C1 C6 C7 123.2(5) . . ? C6 C7 C9 112.6(4) . . ? C6 C7 H7A 109.0 . . ? C9 C7 H7A 109.1 . . ? C6 C7 H7B 109.1 . . ? C9 C7 H7B 109.1 . . ? H7A C7 H7B 107.8 . . ? O2 C8 C9 118.6(5) . . ? O2 C8 C13 119.5(5) . . ? C9 C8 C13 121.9(5) . . ? C10 C9 C8 118.4(5) . . ? C10 C9 C7 119.1(5) . . ? C8 C9 C7 122.4(5) . . ? C9 C10 C11 120.9(5) . . ? C9 C10 H10 119.6 . . ? C11 C10 H10 119.6 . . ? C10 C11 C12 119.2(5) . . ? C10 C11 C38 119.6(5) . . ? C12 C11 C38 121.2(5) . . ? C13 C12 C11 121.3(5) . . ? C13 C12 H12 119.4 . . ? C11 C12 H12 119.4 . . ? C12 C13 C8 118.3(5) . . ? C12 C13 C14 118.1(5) . . ? C8 C13 C14 123.6(5) . . ? C16 C14 C13 113.3(4) . . ? C16 C14 H14A 108.9 . . ? C13 C14 H14A 108.9 . . ? C16 C14 H14B 108.9 . . ? C13 C14 H14B 108.9 . . ? H14A C14 H14B 107.7 . . ? C20 C15 O3 118.8(5) . . ? C20 C15 C16 123.0(6) . . ? O3 C15 C16 118.1(5) . . ? C17 C16 C15 117.9(5) . . ? C17 C16 C14 120.3(5) . . ? C15 C16 C14 121.8(5) . . ? C16 C17 C18 122.2(5) . . ? C16 C17 H17 118.9 . . ? C18 C17 H17 118.9 . . ? C17 C18 C19 117.7(5) . . ? C17 C18 C47 120.1(5) . . ? C19 C18 C47 122.2(5) . . ? C20 C19 C18 120.7(5) . . ? C20 C19 H19 119.6 . . ? C18 C19 H19 119.6 . . ? C15 C20 C19 118.4(5) . . ? C15 C20 C21 122.4(5) . . ? C19 C20 C21 119.2(5) . . ? C23 C21 C20 110.6(4) . . ? C23 C21 H21A 109.5 . . ? C20 C21 H21A 109.5 . . ? C23 C21 H21B 109.6 . . ? C20 C21 H21B 109.6 . . ? H21A C21 H21B 108.1 . . ? O4 C22 C27 118.8(5) . . ? O4 C22 C23 120.7(5) . . ? C27 C22 C23 120.5(5) . . ? C24 C23 C22 119.6(5) . . ? C24 C23 C21 120.7(5) . . ? C22 C23 C21 119.7(5) . . ? C23 C24 C25 121.2(5) . . ? C23 C24 H24 119.4 . . ? C25 C24 H24 119.4 . . ? C24 C25 C26 118.3(5) . . ? C24 C25 C56 116.6(5) . . ? C26 C25 C56 125.1(5) . . ? C27 C26 C25 123.3(5) . . ? C27 C26 H26 118.4 . . ? C25 C26 H26 118.3 . . ? C26 C27 C22 117.0(5) . . ? C26 C27 C28 121.7(5) . . ? C22 C27 C28 121.3(5) . . ? C2 C28 C27 112.7(4) . . ? C2 C28 H28A 109.0 . . ? C27 C28 H28A 109.1 . . ? C2 C28 H28B 109.1 . . ? C27 C28 H28B 109.0 . . ? H28A C28 H28B 107.8 . . ? O5 C29 C4 119.4(5) . . ? O5 C29 C30 120.8(5) . . ? C4 C29 C30 119.7(5) . . ? C31 C30 C29 113.4(6) . . ? C31 C30 H30A 108.9 . . ? C29 C30 H30A 108.9 . . ? C31 C30 H30B 108.9 . . ? C29 C30 H30B 108.9 . . ? H30A C30 H30B 107.7 . . ? C30 C31 C32 113.5(6) . . ? C30 C31 H31A 108.9 . . ? C32 C31 H31A 108.9 . . ? C30 C31 H31B 108.8 . . ? C32 C31 H31B 108.9 . . ? H31A C31 H31B 107.7 . . ? C37 C32 C33 112.5(7) . . ? C37 C32 C31 114.3(7) . . ? C33 C32 C31 113.5(7) . . ? C37 C32 H32 105.1 . . ? C33 C32 H32 105.1 . . ? C31 C32 H32 105.2 . . ? C32 C33 C34 113.3(8) . . ? C32 C33 H33A 108.9 . . ? C34 C33 H33A 108.9 . . ? C32 C33 H33B 108.9 . . ? C34 C33 H33B 108.9 . . ? H33A C33 H33B 107.8 . . ? C35 C34 C33 108.6(8) . . ? C35 C34 H34A 109.9 . . ? C33 C34 H34A 109.9 . . ? C35 C34 H34B 110.0 . . ? C33 C34 H34B 110.1 . . ? H34A C34 H34B 108.4 . . ? C34 C35 C36 110.2(8) . . ? C34 C35 H35A 109.5 . . ? C36 C35 H35A 109.6 . . ? C34 C35 H35B 109.7 . . ? C36 C35 H35B 109.7 . . ? H35A C35 H35B 108.1 . . ? C37 C36 C35 107.6(8) . . ? C37 C36 H36A 110.2 . . ? C35 C36 H36A 110.2 . . ? C37 C36 H36B 110.2 . . ? C35 C36 H36B 110.2 . . ? H36A C36 H36B 108.5 . . ? C32 C37 C36 116.1(7) . . ? C32 C37 H37A 108.3 . . ? C36 C37 H37A 108.3 . . ? C32 C37 H37B 108.2 . . ? C36 C37 H37B 108.2 . . ? H37A C37 H37B 107.4 . . ? O6 C38 C39 117.2(6) . . ? O6 C38 C11 121.4(6) . . ? C39 C38 C11 121.2(5) . . ? C38 C39 C40 99.5(6) . . ? C38 C39 H39A 111.9 . . ? C40 C39 H39A 111.8 . . ? C38 C39 H39B 111.9 . . ? C40 C39 H39B 111.9 . . ? H39A C39 H39B 109.6 . . ? C41 C40 C39 114.4(8) . . ? C41 C40 H40A 108.7 . . ? C39 C40 H40A 108.7 . . ? C41 C40 H40B 108.6 . . ? C39 C40 H40B 108.6 . . ? H40A C40 H40B 107.6 . . ? C40 C41 C42 113.8(7) . . ? C40 C41 C46 110.5(9) . . ? C42 C41 C46 108.4(8) . . ? C40 C41 H41 108.0 . . ? C42 C41 H41 108.0 . . ? C46 C41 H41 108.0 . . ? C43 C42 C41 115.6(7) . . ? C43 C42 H42A 108.4 . . ? C41 C42 H42A 108.4 . . ? C43 C42 H42B 108.4 . . ? C41 C42 H42B 108.4 . . ? H42A C42 H42B 107.4 . . ? C42 C43 C44 107.4(11) . . ? C42 C43 H43A 110.3 . . ? C44 C43 H43A 110.4 . . ? C42 C43 H43B 110.2 . . ? C44 C43 H43B 110.1 . . ? H43A C43 H43B 108.5 . . ? C45 C44 C43 112.5(9) . . ? C45 C44 H44A 109.2 . . ? C43 C44 H44A 109.2 . . ? C45 C44 H44B 109.0 . . ? C43 C44 H44B 109.0 . . ? H44A C44 H44B 107.8 . . ? C44 C45 C46 108.8(10) . . ? C44 C45 H45A 110.1 . . ? C46 C45 H45A 110.0 . . ? C44 C45 H45B 109.8 . . ? C46 C45 H45B 109.8 . . ? H45A C45 H45B 108.3 . . ? C41 C46 C45 117.5(8) . . ? C41 C46 H46A 107.9 . . ? C45 C46 H46A 108.0 . . ? C41 C46 H46B 108.0 . . ? C45 C46 H46B 108.0 . . ? H46A C46 H46B 107.2 . . ? O7 C47 C48 120.2(6) . . ? O7 C47 C18 119.3(6) . . ? C48 C47 C18 120.3(5) . . ? C47 C48 C49 119.5(8) . . ? C47 C48 H48A 107.4 . . ? C49 C48 H48A 107.4 . . ? C47 C48 H48B 107.4 . . ? C49 C48 H48B 107.5 . . ? H48A C48 H48B 107.0 . . ? C50 C49 C48 113.5(7) . . ? C50 C49 H49A 108.9 . . ? C48 C49 H49A 108.8 . . ? C50 C49 H49B 108.9 . . ? C48 C49 H49B 108.9 . . ? H49A C49 H49B 107.7 . . ? C51 C50 C49 112.3(6) . . ? C51 C50 C55 107.3(7) . . ? C49 C50 C55 113.9(7) . . ? C51 C50 H50 107.7 . . ? C49 C50 H50 107.7 . . ? C55 C50 H50 107.6 . . ? C50 C51 C52 116.6(6) . . ? C50 C51 H51A 108.1 . . ? C52 C51 H51A 108.2 . . ? C50 C51 H51B 108.2 . . ? C52 C51 H51B 108.2 . . ? H51A C51 H51B 107.3 . . ? C53 C52 C51 106.0(7) . . ? C53 C52 H52A 110.5 . . ? C51 C52 H52A 110.5 . . ? C53 C52 H52B 110.6 . . ? C51 C52 H52B 110.6 . . ? H52A C52 H52B 108.7 . . ? C54 C53 C52 111.9(9) . . ? C54 C53 H53A 109.3 . . ? C52 C53 H53A 109.3 . . ? C54 C53 H53B 109.2 . . ? C52 C53 H53B 109.1 . . ? H53A C53 H53B 107.9 . . ? C53 C54 C55 107.7(8) . . ? C53 C54 H54A 110.3 . . ? C55 C54 H54A 110.2 . . ? C53 C54 H54B 110.1 . . ? C55 C54 H54B 110.1 . . ? H54A C54 H54B 108.5 . . ? C50 C55 C54 114.8(8) . . ? C50 C55 H55A 108.5 . . ? C54 C55 H55A 108.5 . . ? C50 C55 H55B 108.6 . . ? C54 C55 H55B 108.6 . . ? H55A C55 H55B 107.5 . . ? O8 C56 C57 122.4(6) . . ? O8 C56 C25 118.7(6) . . ? C57 C56 C25 118.7(5) . . ? C56 C57 C58 108.9(5) . . ? C56 C57 H57A 109.9 . . ? C58 C57 H57A 109.9 . . ? C56 C57 H57B 109.9 . . ? C58 C57 H57B 109.9 . . ? H57A C57 H57B 108.3 . . ? C59 C58 C57 116.6(6) . . ? C59 C58 H58A 108.1 . . ? C57 C58 H58A 108.1 . . ? C59 C58 H58B 108.2 . . ? C57 C58 H58B 108.2 . . ? H58A C58 H58B 107.3 . . ? C60 C59 C58 110.1(5) . . ? C60 C59 C64 109.8(6) . . ? C58 C59 C64 108.6(6) . . ? C60 C59 H59 109.4 . . ? C58 C59 H59 109.4 . . ? C64 C59 H59 109.5 . . ? C59 C60 C61 112.0(7) . . ? C59 C60 H60A 109.2 . . ? C61 C60 H60A 109.2 . . ? C59 C60 H60B 109.2 . . ? C61 C60 H60B 109.2 . . ? H60A C60 H60B 107.9 . . ? C62 C61 C60 109.7(7) . . ? C62 C61 H61A 109.8 . . ? C60 C61 H61A 109.7 . . ? C62 C61 H61B 109.7 . . ? C60 C61 H61B 109.7 . . ? H61A C61 H61B 108.2 . . ? C63 C62 C61 109.0(8) . . ? C63 C62 H62A 109.8 . . ? C61 C62 H62A 109.9 . . ? C63 C62 H62B 109.9 . . ? C61 C62 H62B 109.9 . . ? H62A C62 H62B 108.3 . . ? C62 C63 C64 101.4(9) . . ? C62 C63 H63A 111.4 . . ? C64 C63 H63A 111.5 . . ? C62 C63 H63B 111.6 . . ? C64 C63 H63B 111.6 . . ? H63A C63 H63B 109.3 . . ? C59 C64 C63 108.0(6) . . ? C59 C64 H64A 110.2 . . ? C63 C64 H64A 110.1 . . ? C59 C64 H64B 110.1 . . ? C63 C64 H64B 110.1 . . ? H64A C64 H64B 108.4 . . ? C1A O1A H1A 113.0 . . ? C8A O2A H2A 109.5 . . ? C15A O3A H3A 109.5 . . ? C22A O4A H4A 108.0 . . ? O1A C1A C6A 119.8(5) . . ? O1A C1A C2A 119.4(5) . . ? C6A C1A C2A 120.8(5) . . ? C3A C2A C1A 117.9(5) . . ? C3A C2A C28A 121.3(4) . . ? C1A C2A C28A 120.6(5) . . ? C4A C3A C2A 121.6(5) . . ? C4A C3A H3C 119.2 . . ? C2A C3A H3C 119.2 . . ? C3A C4A C5A 120.5(5) . . ? C3A C4A C29A 122.0(4) . . ? C5A C4A C29A 117.4(5) . . ? C4A C5A C6A 120.9(5) . . ? C4A C5A H5A 119.6 . . ? C6A C5A H5A 119.5 . . ? C5A C6A C1A 118.3(5) . . ? C5A C6A C7A 122.1(5) . . ? C1A C6A C7A 119.6(5) . . ? C9A C7A C6A 112.9(4) . . ? C9A C7A H7A1 109.0 . . ? C6A C7A H7A1 109.0 . . ? C9A C7A H7A2 109.0 . . ? C6A C7A H7A2 109.0 . . ? H7A1 C7A H7A2 107.8 . . ? O2A C8A C13A 118.5(5) . . ? O2A C8A C9A 120.1(5) . . ? C13A C8A C9A 121.3(5) . . ? C10A C9A C8A 117.5(5) . . ? C10A C9A C7A 120.6(5) . . ? C8A C9A C7A 121.9(5) . . ? C11A C10A C9A 122.8(5) . . ? C11A C10A H10A 118.6 . . ? C9A C10A H10A 118.6 . . ? C10A C11A C12A 118.0(5) . . ? C10A C11A C38A 123.2(5) . . ? C12A C11A C38A 118.9(5) . . ? C13A C12A C11A 122.9(5) . . ? C13A C12A H12A 118.6 . . ? C11A C12A H12A 118.6 . . ? C12A C13A C8A 117.5(5) . . ? C12A C13A C14A 121.9(5) . . ? C8A C13A C14A 120.5(5) . . ? C13A C14A C16A 111.7(4) . . ? C13A C14A H14C 109.3 . . ? C16A C14A H14C 109.3 . . ? C13A C14A H14D 109.3 . . ? C16A C14A H14D 109.3 . . ? H14C C14A H14D 107.9 . . ? C16A C15A O3A 119.4(4) . . ? C16A C15A C20A 123.0(5) . . ? O3A C15A C20A 117.6(4) . . ? C15A C16A C17A 118.0(5) . . ? C15A C16A C14A 122.1(5) . . ? C17A C16A C14A 119.7(5) . . ? C16A C17A C18A 122.0(5) . . ? C16A C17A H17A 119.0 . . ? C18A C17A H17A 119.0 . . ? C19A C18A C17A 118.9(5) . . ? C19A C18A C47A 117.7(5) . . ? C17A C18A C47A 123.4(5) . . ? C18A C19A C20A 120.6(5) . . ? C18A C19A H19A 119.7 . . ? C20A C19A H19A 119.7 . . ? C19A C20A C15A 117.5(4) . . ? C19A C20A C21A 119.7(5) . . ? C15A C20A C21A 122.8(4) . . ? C20A C21A C23A 114.0(4) . . ? C20A C21A H21C 108.8 . . ? C23A C21A H21C 108.8 . . ? C20A C21A H21D 108.8 . . ? C23A C21A H21D 108.7 . . ? H21C C21A H21D 107.7 . . ? C27A C22A O4A 116.6(4) . . ? C27A C22A C23A 122.9(5) . . ? O4A C22A C23A 120.5(4) . . ? C24A C23A C22A 118.5(5) . . ? C24A C23A C21A 119.2(4) . . ? C22A C23A C21A 122.3(4) . . ? C25A C24A C23A 120.9(5) . . ? C25A C24A H24A 119.6 . . ? C23A C24A H24A 119.5 . . ? C24A C25A C26A 118.8(5) . . ? C24A C25A C56A 124.4(4) . . ? C26A C25A C56A 116.7(4) . . ? C27A C26A C25A 121.7(5) . . ? C27A C26A H26A 119.2 . . ? C25A C26A H26A 119.1 . . ? C22A C27A C26A 117.2(4) . . ? C22A C27A C28A 124.7(5) . . ? C26A C27A C28A 118.1(4) . . ? C2A C28A C27A 112.0(4) . . ? C2A C28A H28C 109.2 . . ? C27A C28A H28C 109.2 . . ? C2A C28A H28D 109.2 . . ? C27A C28A H28D 109.2 . . ? H28C C28A H28D 107.9 . . ? O5A C29A C4A 121.4(5) . . ? O5A C29A C30A 117.5(5) . . ? C4A C29A C30A 121.1(5) . . ? C31A C30A C29A 116.1(5) . . ? C31A C30A H30C 108.3 . . ? C29A C30A H30C 108.3 . . ? C31A C30A H30D 108.2 . . ? C29A C30A H30D 108.3 . . ? H30C C30A H30D 107.4 . . ? C30A C31A C32A 114.6(5) . . ? C30A C31A H31C 108.7 . . ? C32A C31A H31C 108.6 . . ? C30A C31A H31D 108.6 . . ? C32A C31A H31D 108.6 . . ? H31C C31A H31D 107.6 . . ? C33A C32A C37A 113.3(6) . . ? C33A C32A C31A 110.9(6) . . ? C37A C32A C31A 113.7(5) . . ? C33A C32A H32A 106.1 . . ? C37A C32A H32A 106.1 . . ? C31A C32A H32A 106.1 . . ? C32A C33A C34A 111.6(7) . . ? C32A C33A H33C 109.3 . . ? C34A C33A H33C 109.3 . . ? C32A C33A H33D 109.3 . . ? C34A C33A H33D 109.3 . . ? H33C C33A H33D 108.0 . . ? C35A C34A C33A 117.0(7) . . ? C35A C34A H34C 108.1 . . ? C33A C34A H34C 108.1 . . ? C35A C34A H34D 108.0 . . ? C33A C34A H34D 108.1 . . ? H34C C34A H34D 107.3 . . ? C36A C35A C34A 109.6(8) . . ? C36A C35A H35C 109.7 . . ? C34A C35A H35C 109.7 . . ? C36A C35A H35D 109.8 . . ? C34A C35A H35D 109.8 . . ? H35C C35A H35D 108.2 . . ? C35A C36A C37A 113.0(7) . . ? C35A C36A H36C 108.9 . . ? C37A C36A H36C 109.0 . . ? C35A C36A H36D 109.0 . . ? C37A C36A H36D 109.0 . . ? H36C C36A H36D 107.8 . . ? C36A C37A C32A 112.4(6) . . ? C36A C37A H37C 109.1 . . ? C32A C37A H37C 109.2 . . ? C36A C37A H37D 109.1 . . ? C32A C37A H37D 109.1 . . ? H37C C37A H37D 107.9 . . ? O6A C38A C11A 119.9(6) . . ? O6A C38A C39A 120.0(6) . . ? C11A C38A C39A 120.1(5) . . ? C38A C39A C40A 106.5(4) . . ? C38A C39A H39C 110.4 . . ? C40A C39A H39C 110.4 . . ? C38A C39A H39D 110.4 . . ? C40A C39A H39D 110.4 . . ? H39C C39A H39D 108.6 . . ? C41A C40A C39A 113.2(5) . . ? C41A C40A H40C 108.9 . . ? C39A C40A H40C 108.9 . . ? C41A C40A H40D 109.0 . . ? C39A C40A H40D 108.9 . . ? H40C C40A H40D 107.7 . . ? C40A C41A C46A 112.0(5) . . ? C40A C41A C42A 112.2(6) . . ? C46A C41A C42A 108.5(6) . . ? C40A C41A H41A 108.0 . . ? C46A C41A H41A 108.0 . . ? C42A C41A H41A 108.0 . . ? C43A C42A C41A 113.5(7) . . ? C43A C42A H42C 108.9 . . ? C41A C42A H42C 108.9 . . ? C43A C42A H42D 108.9 . . ? C41A C42A H42D 108.8 . . ? H42C C42A H42D 107.7 . . ? C42A C43A C44A 107.5(7) . . ? C42A C43A H43C 110.2 . . ? C44A C43A H43C 110.2 . . ? C42A C43A H43D 110.2 . . ? C44A C43A H43D 110.3 . . ? H43C C43A H43D 108.5 . . ? C45A C44A C43A 114.9(8) . . ? C45A C44A H44C 108.6 . . ? C43A C44A H44C 108.5 . . ? C45A C44A H44D 108.5 . . ? C43A C44A H44D 108.6 . . ? H44C C44A H44D 107.6 . . ? C44A C45A C46A 107.8(7) . . ? C44A C45A H45C 110.1 . . ? C46A C45A H45C 110.1 . . ? C44A C45A H45D 110.2 . . ? C46A C45A H45D 110.2 . . ? H45C C45A H45D 108.4 . . ? C45A C46A C41A 116.1(7) . . ? C45A C46A H46C 108.2 . . ? C41A C46A H46C 108.2 . . ? C45A C46A H46D 108.3 . . ? C41A C46A H46D 108.3 . . ? H46C C46A H46D 107.4 . . ? O7A C47A C18A 122.0(5) . . ? O7A C47A C48A 119.4(5) . . ? C18A C47A C48A 118.6(5) . . ? C47A C48A C49A 115.1(5) . . ? C47A C48A H48C 108.5 . . ? C49A C48A H48C 108.5 . . ? C47A C48A H48D 108.5 . . ? C49A C48A H48D 108.5 . . ? H48C C48A H48D 107.5 . . ? C48A C49A C50A 112.4(5) . . ? C48A C49A H49C 109.2 . . ? C50A C49A H49C 109.1 . . ? C48A C49A H49D 109.1 . . ? C50A C49A H49D 109.1 . . ? H49C C49A H49D 107.9 . . ? C55A C50A C51A 108.2(7) . . ? C55A C50A C49A 107.9(5) . . ? C51A C50A C49A 112.0(5) . . ? C55A C50A H50A 109.5 . . ? C51A C50A H50A 109.6 . . ? C49A C50A H50A 109.5 . . ? C50A C51A C52A 111.4(6) . . ? C50A C51A H51C 109.4 . . ? C52A C51A H51C 109.3 . . ? C50A C51A H51D 109.3 . . ? C52A C51A H51D 109.3 . . ? H51C C51A H51D 108.0 . . ? C53A C52A C51A 111.4(7) . . ? C53A C52A H52C 109.4 . . ? C51A C52A H52C 109.3 . . ? C53A C52A H52D 109.3 . . ? C51A C52A H52D 109.4 . . ? H52C C52A H52D 108.0 . . ? C54A C53A C52A 112.2(7) . . ? C54A C53A H53C 109.1 . . ? C52A C53A H53C 109.1 . . ? C54A C53A H53D 109.3 . . ? C52A C53A H53D 109.2 . . ? H53C C53A H53D 107.9 . . ? C53A C54A C55A 106.4(7) . . ? C53A C54A H54C 110.4 . . ? C55A C54A H54C 110.4 . . ? C53A C54A H54D 110.5 . . ? C55A C54A H54D 110.4 . . ? H54C C54A H54D 108.6 . . ? C50A C55A C54A 113.4(6) . . ? C50A C55A H55C 108.9 . . ? C54A C55A H55C 108.9 . . ? C50A C55A H55D 108.9 . . ? C54A C55A H55D 108.9 . . ? H55C C55A H55D 107.7 . . ? O8A C56A C25A 121.3(5) . . ? O8A C56A C57A 117.8(5) . . ? C25A C56A C57A 120.9(4) . . ? C56A C57A C58A 112.4(4) . . ? C56A C57A H57C 109.1 . . ? C58A C57A H57C 109.1 . . ? C56A C57A H57D 109.1 . . ? C58A C57A H57D 109.1 . . ? H57C C57A H57D 107.8 . . ? C57A C58A C59A 116.2(4) . . ? C57A C58A H58C 108.3 . . ? C59A C58A H58C 108.2 . . ? C57A C58A H58D 108.2 . . ? C59A C58A H58D 108.2 . . ? H58C C58A H58D 107.4 . . ? C60A C59A C64A 110.1(5) . . ? C60A C59A C58A 108.9(5) . . ? C64A C59A C58A 112.1(5) . . ? C60A C59A H59A 108.5 . . ? C64A C59A H59A 108.5 . . ? C58A C59A H59A 108.5 . . ? C59A C60A C61A 114.4(5) . . ? C59A C60A H60C 108.7 . . ? C61A C60A H60C 108.7 . . ? C59A C60A H60D 108.6 . . ? C61A C60A H60D 108.7 . . ? H60C C60A H60D 107.6 . . ? C62A C61A C60A 110.4(5) . . ? C62A C61A H61C 109.5 . . ? C60A C61A H61C 109.5 . . ? C62A C61A H61D 109.6 . . ? C60A C61A H61D 109.6 . . ? H61C C61A H61D 108.1 . . ? C61A C62A C63A 110.8(6) . . ? C61A C62A H62C 109.5 . . ? C63A C62A H62C 109.5 . . ? C61A C62A H62D 109.5 . . ? C63A C62A H62D 109.5 . . ? H62C C62A H62D 108.1 . . ? C64A C63A C62A 108.8(5) . . ? C64A C63A H63C 109.9 . . ? C62A C63A H63C 109.9 . . ? C64A C63A H63D 109.9 . . ? C62A C63A H63D 109.9 . . ? H63C C63A H63D 108.3 . . ? C63A C64A C59A 113.1(5) . . ? C63A C64A H64C 109.0 . . ? C59A C64A H64C 109.0 . . ? C63A C64A H64D 108.9 . . ? C59A C64A H64D 108.9 . . ? H64C C64A H64D 107.8 . . ? O1G C1G C2G 122.5(6) . . ? O1G C1G C6G 122.9(6) . . ? C2G C1G C6G 114.1(5) . . ? C1G C2G C3G 114.6(5) . . ? C1G C2G H2GA 108.6 . . ? C3G C2G H2GA 108.6 . . ? C1G C2G H2GB 108.6 . . ? C3G C2G H2GB 108.6 . . ? H2GA C2G H2GB 107.6 . . ? C2G C3G C7G 117.2(5) . . ? C2G C3G C4G 109.6(5) . . ? C7G C3G C4G 108.9(5) . . ? C2G C3G H3G 106.9 . . ? C7G C3G H3G 106.9 . . ? C4G C3G H3G 106.9 . . ? C5G C4G C3G 112.7(5) . . ? C5G C4G H4GA 109.1 . . ? C3G C4G H4GA 109.1 . . ? C5G C4G H4GB 109.1 . . ? C3G C4G H4GB 109.0 . . ? H4GA C4G H4GB 107.8 . . ? C6G C5G C4G 126.8(6) . . ? C6G C5G H5G 116.6 . . ? C4G C5G H5G 116.6 . . ? C5G C6G C10G 123.9(6) . . ? C5G C6G C1G 119.5(6) . . ? C10G C6G C1G 116.2(6) . . ? C8G C7G C9G 119.9(8) . . ? C8G C7G C3G 122.5(7) . . ? C9G C7G C3G 117.4(6) . . ? C7G C8G H8GA 119.9 . . ? C7G C8G H8GB 120.1 . . ? H8GA C8G H8GB 120.0 . . ? C7G C9G H9GA 109.5 . . ? C7G C9G H9GB 109.5 . . ? H9GA C9G H9GB 109.5 . . ? C7G C9G H9GC 109.5 . . ? H9GA C9G H9GC 109.5 . . ? H9GB C9G H9GC 109.5 . . ? C6G C10G H10D 109.5 . . ? C6G C10G H10C 109.5 . . ? H10B C10G H10C 109.5 . . ? C6G C10G H10D 109.4 . . ? H10B C10G H10D 109.5 . . ? H10C C10G H10D 109.5 . . ? O1H C1H C6H 119.4(5) . . ? O1H C1H C2H 121.0(5) . . ? C6H C1H C2H 119.6(5) . . ? C1H C2H C3H 113.7(4) . . ? C1H C2H H2HA 108.8 . . ? C3H C2H H2HA 108.8 . . ? C1H C2H H2HB 108.8 . . ? C3H C2H H2HB 108.8 . . ? H2HA C2H H2HB 107.7 . . ? C4H C3H C7H 116.5(5) . . ? C4H C3H C2H 109.1(5) . . ? C7H C3H C2H 111.1(5) . . ? C4H C3H H3H 106.5 . . ? C7H C3H H3H 106.5 . . ? C2H C3H H3H 106.5 . . ? C3H C4H C5H 114.4(5) . . ? C3H C4H H4HA 108.7 . . ? C5H C4H H4HA 108.7 . . ? C3H C4H H4HB 108.7 . . ? C5H C4H H4HB 108.7 . . ? H4HA C4H H4HB 107.6 . . ? C6H C5H C4H 124.4(5) . . ? C6H C5H H5H 117.8 . . ? C4H C5H H5H 117.8 . . ? C5H C6H C1H 118.3(5) . . ? C5H C6H C10H 123.0(5) . . ? C1H C6H C10H 118.5(5) . . ? C8H C7H C9H 118.6(6) . . ? C8H C7H C3H 119.1(6) . . ? C9H C7H C3H 122.0(5) . . ? C7H C8H H8HA 120.0 . . ? C7H C8H H8HB 120.0 . . ? H8HA C8H H8HB 120.0 . . ? C7H C9H H9HA 109.5 . . ? C7H C9H H9HB 109.5 . . ? H9HA C9H H9HB 109.5 . . ? C7H C9H H9HC 109.4 . . ? H9HA C9H H9H3 109.5 . . ? H9HB C9H H9H3 109.5 . . ? C6H C10H H10F 109.5 . . ? C6H C10H H10G 109.5 . . ? H10E C10H H10F 109.5 . . ? C6H C10H H10G 109.5 . . ? H10E C10H H10G 109.5 . . ? H10F C10H H10G 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 176.1(4) . . . . ? C6 C1 C2 C3 -1.8(7) . . . . ? O1 C1 C2 C28 -3.7(7) . . . . ? C6 C1 C2 C28 178.4(5) . . . . ? C1 C2 C3 C4 1.5(7) . . . . ? C28 C2 C3 C4 -178.7(5) . . . . ? C2 C3 C4 C5 -0.6(8) . . . . ? C2 C3 C4 C29 177.1(4) . . . . ? C3 C4 C5 C6 -0.1(7) . . . . ? C29 C4 C5 C6 -177.8(5) . . . . ? C4 C5 C6 C1 -0.2(7) . . . . ? C4 C5 C6 C7 176.1(5) . . . . ? O1 C1 C6 C5 -176.7(4) . . . . ? C2 C1 C6 C5 1.1(7) . . . . ? O1 C1 C6 C7 7.1(7) . . . . ? C2 C1 C6 C7 -175.0(5) . . . . ? C5 C6 C7 C9 -92.7(5) . . . . ? C1 C6 C7 C9 83.4(6) . . . . ? O2 C8 C9 C10 178.9(4) . . . . ? C13 C8 C9 C10 -0.7(7) . . . . ? O2 C8 C9 C7 -5.2(7) . . . . ? C13 C8 C9 C7 175.3(4) . . . . ? C6 C7 C9 C10 86.2(6) . . . . ? C6 C7 C9 C8 -89.8(6) . . . . ? C8 C9 C10 C11 1.7(7) . . . . ? C7 C9 C10 C11 -174.4(4) . . . . ? C9 C10 C11 C12 -1.4(7) . . . . ? C9 C10 C11 C38 -179.3(4) . . . . ? C10 C11 C12 C13 0.1(8) . . . . ? C38 C11 C12 C13 178.0(5) . . . . ? C11 C12 C13 C8 0.8(7) . . . . ? C11 C12 C13 C14 178.7(5) . . . . ? O2 C8 C13 C12 179.9(4) . . . . ? C9 C8 C13 C12 -0.5(7) . . . . ? O2 C8 C13 C14 2.2(7) . . . . ? C9 C8 C13 C14 -178.3(5) . . . . ? C12 C13 C14 C16 -85.7(6) . . . . ? C8 C13 C14 C16 92.1(6) . . . . ? C20 C15 C16 C17 0.6(8) . . . . ? O3 C15 C16 C17 179.8(4) . . . . ? C20 C15 C16 C14 177.5(5) . . . . ? O3 C15 C16 C14 -3.2(7) . . . . ? C13 C14 C16 C17 92.9(6) . . . . ? C13 C14 C16 C15 -84.0(7) . . . . ? C15 C16 C17 C18 -1.7(8) . . . . ? C14 C16 C17 C18 -178.7(5) . . . . ? C16 C17 C18 C19 0.9(8) . . . . ? C16 C17 C18 C47 179.8(5) . . . . ? C17 C18 C19 C20 1.1(8) . . . . ? C47 C18 C19 C20 -177.8(5) . . . . ? O3 C15 C20 C19 -177.9(5) . . . . ? C16 C15 C20 C19 1.4(8) . . . . ? O3 C15 C20 C21 2.7(8) . . . . ? C16 C15 C20 C21 -178.0(5) . . . . ? C18 C19 C20 C15 -2.2(8) . . . . ? C18 C19 C20 C21 177.2(5) . . . . ? C15 C20 C21 C23 88.7(7) . . . . ? C19 C20 C21 C23 -90.7(6) . . . . ? O4 C22 C23 C24 175.9(4) . . . . ? C27 C22 C23 C24 -2.7(7) . . . . ? O4 C22 C23 C21 -5.6(7) . . . . ? C27 C22 C23 C21 175.9(4) . . . . ? C20 C21 C23 C24 86.2(6) . . . . ? C20 C21 C23 C22 -92.3(6) . . . . ? C22 C23 C24 C25 1.1(8) . . . . ? C21 C23 C24 C25 -177.4(4) . . . . ? C23 C24 C25 C26 0.2(8) . . . . ? C23 C24 C25 C56 -179.1(5) . . . . ? C24 C25 C26 C27 0.0(8) . . . . ? C56 C25 C26 C27 179.2(5) . . . . ? C25 C26 C27 C22 -1.5(7) . . . . ? C25 C26 C27 C28 -179.5(5) . . . . ? O4 C22 C27 C26 -175.8(4) . . . . ? C23 C22 C27 C26 2.8(7) . . . . ? O4 C22 C27 C28 2.2(7) . . . . ? C23 C22 C27 C28 -179.2(4) . . . . ? C3 C2 C28 C27 94.0(6) . . . . ? C1 C2 C28 C27 -86.2(6) . . . . ? C26 C27 C28 C2 -88.9(6) . . . . ? C22 C27 C28 C2 93.2(6) . . . . ? C5 C4 C29 O5 175.3(5) . . . . ? C3 C4 C29 O5 -2.4(7) . . . . ? C5 C4 C29 C30 -8.9(8) . . . . ? C3 C4 C29 C30 173.4(5) . . . . ? O5 C29 C30 C31 -29.2(8) . . . . ? C4 C29 C30 C31 155.0(5) . . . . ? C29 C30 C31 C32 -70.7(8) . . . . ? C30 C31 C32 C37 -69.7(10) . . . . ? C30 C31 C32 C33 159.5(7) . . . . ? C37 C32 C33 C34 46.0(12) . . . . ? C31 C32 C33 C34 177.8(8) . . . . ? C32 C33 C34 C35 -54.7(12) . . . . ? C33 C34 C35 C36 63.2(11) . . . . ? C34 C35 C36 C37 -61.5(11) . . . . ? C33 C32 C37 C36 -46.3(12) . . . . ? C31 C32 C37 C36 -177.6(8) . . . . ? C35 C36 C37 C32 53.4(12) . . . . ? C10 C11 C38 O6 13.4(9) . . . . ? C12 C11 C38 O6 -164.4(6) . . . . ? C10 C11 C38 C39 -161.3(5) . . . . ? C12 C11 C38 C39 20.9(8) . . . . ? O6 C38 C39 C40 -76.1(10) . . . . ? C11 C38 C39 C40 98.9(8) . . . . ? C38 C39 C40 C41 173.7(11) . . . . ? C39 C40 C41 C42 -162.3(12) . . . . ? C39 C40 C41 C46 75.5(13) . . . . ? C40 C41 C42 C43 -175.5(13) . . . . ? C46 C41 C42 C43 -52.2(15) . . . . ? C41 C42 C43 C44 59.3(17) . . . . ? C42 C43 C44 C45 -60.1(16) . . . . ? C43 C44 C45 C46 54.9(17) . . . . ? C40 C41 C46 C45 172.1(10) . . . . ? C42 C41 C46 C45 46.7(12) . . . . ? C44 C45 C46 C41 -49.4(15) . . . . ? C17 C18 C47 O7 1.5(9) . . . . ? C19 C18 C47 O7 -179.6(6) . . . . ? C17 C18 C47 C48 176.3(6) . . . . ? C19 C18 C47 C48 -4.9(9) . . . . ? O7 C47 C48 C49 -37.8(10) . . . . ? C18 C47 C48 C49 147.4(6) . . . . ? C47 C48 C49 C50 -82.7(9) . . . . ? C48 C49 C50 C51 -63.3(10) . . . . ? C48 C49 C50 C55 174.5(8) . . . . ? C49 C50 C51 C52 179.9(7) . . . . ? C55 C50 C51 C52 -54.1(10) . . . . ? C50 C51 C52 C53 59.7(11) . . . . ? C51 C52 C53 C54 -61.3(11) . . . . ? C52 C53 C54 C55 59.9(14) . . . . ? C51 C50 C55 C54 50.5(12) . . . . ? C49 C50 C55 C54 175.4(10) . . . . ? C53 C54 C55 C50 -54.7(15) . . . . ? C24 C25 C56 O8 11.0(8) . . . . ? C26 C25 C56 O8 -168.2(5) . . . . ? C24 C25 C56 C57 -174.3(5) . . . . ? C26 C25 C56 C57 6.5(8) . . . . ? O8 C56 C57 C58 -20.6(8) . . . . ? C25 C56 C57 C58 164.9(5) . . . . ? C56 C57 C58 C59 176.3(5) . . . . ? C57 C58 C59 C60 -66.7(8) . . . . ? C57 C58 C59 C64 173.0(7) . . . . ? C58 C59 C60 C61 -171.1(6) . . . . ? C64 C59 C60 C61 -51.7(9) . . . . ? C59 C60 C61 C62 51.5(11) . . . . ? C60 C61 C62 C63 -63.5(11) . . . . ? C61 C62 C63 C64 71.1(10) . . . . ? C60 C59 C64 C63 62.1(10) . . . . ? C58 C59 C64 C63 -177.5(8) . . . . ? C62 C63 C64 C59 -70.3(11) . . . . ? O1A C1A C2A C3A 178.9(4) . . . . ? C6A C1A C2A C3A 0.4(7) . . . . ? O1A C1A C2A C28A -6.2(7) . . . . ? C6A C1A C2A C28A 175.3(4) . . . . ? C1A C2A C3A C4A -1.1(7) . . . . ? C28A C2A C3A C4A -176.1(4) . . . . ? C2A C3A C4A C5A 1.2(8) . . . . ? C2A C3A C4A C29A 177.3(4) . . . . ? C3A C4A C5A C6A -0.4(7) . . . . ? C29A C4A C5A C6A -176.7(4) . . . . ? C4A C5A C6A C1A -0.3(7) . . . . ? C4A C5A C6A C7A 179.1(4) . . . . ? O1A C1A C6A C5A -178.2(4) . . . . ? C2A C1A C6A C5A 0.3(7) . . . . ? O1A C1A C6A C7A 2.4(7) . . . . ? C2A C1A C6A C7A -179.1(4) . . . . ? C5A C6A C7A C9A -92.8(6) . . . . ? C1A C6A C7A C9A 86.6(6) . . . . ? O2A C8A C9A C10A 177.6(4) . . . . ? C13A C8A C9A C10A 0.3(7) . . . . ? O2A C8A C9A C7A -3.4(7) . . . . ? C13A C8A C9A C7A 179.2(4) . . . . ? C6A C7A C9A C10A 85.6(6) . . . . ? C6A C7A C9A C8A -93.2(6) . . . . ? C8A C9A C10A C11A -0.4(7) . . . . ? C7A C9A C10A C11A -179.3(5) . . . . ? C9A C10A C11A C12A -0.3(8) . . . . ? C9A C10A C11A C38A 179.6(5) . . . . ? C10A C11A C12A C13A 1.2(8) . . . . ? C38A C11A C12A C13A -178.7(5) . . . . ? C11A C12A C13A C8A -1.2(7) . . . . ? C11A C12A C13A C14A 176.0(5) . . . . ? O2A C8A C13A C12A -176.9(4) . . . . ? C9A C8A C13A C12A 0.5(7) . . . . ? O2A C8A C13A C14A 5.9(7) . . . . ? C9A C8A C13A C14A -176.7(5) . . . . ? C12A C13A C14A C16A -85.1(5) . . . . ? C8A C13A C14A C16A 92.0(6) . . . . ? O3A C15A C16A C17A 178.6(4) . . . . ? C20A C15A C16A C17A -0.5(7) . . . . ? O3A C15A C16A C14A -5.1(7) . . . . ? C20A C15A C16A C14A 175.8(4) . . . . ? C13A C14A C16A C15A -86.5(6) . . . . ? C13A C14A C16A C17A 89.8(5) . . . . ? C15A C16A C17A C18A -0.1(7) . . . . ? C14A C16A C17A C18A -176.5(5) . . . . ? C16A C17A C18A C19A 0.6(7) . . . . ? C16A C17A C18A C47A 178.1(5) . . . . ? C17A C18A C19A C20A -0.5(7) . . . . ? C47A C18A C19A C20A -178.2(4) . . . . ? C18A C19A C20A C15A 0.0(7) . . . . ? C18A C19A C20A C21A 177.9(4) . . . . ? C16A C15A C20A C19A 0.6(7) . . . . ? O3A C15A C20A C19A -178.5(4) . . . . ? C16A C15A C20A C21A -177.3(4) . . . . ? O3A C15A C20A C21A 3.6(7) . . . . ? C19A C20A C21A C23A -93.9(5) . . . . ? C15A C20A C21A C23A 84.0(6) . . . . ? C27A C22A C23A C24A -0.8(7) . . . . ? O4A C22A C23A C24A 178.7(4) . . . . ? C27A C22A C23A C21A 177.5(4) . . . . ? O4A C22A C23A C21A -3.1(6) . . . . ? C20A C21A C23A C24A 87.3(5) . . . . ? C20A C21A C23A C22A -90.9(6) . . . . ? C22A C23A C24A C25A -0.4(7) . . . . ? C21A C23A C24A C25A -178.7(4) . . . . ? C23A C24A C25A C26A 0.8(7) . . . . ? C23A C24A C25A C56A -175.8(4) . . . . ? C24A C25A C26A C27A 0.0(7) . . . . ? C56A C25A C26A C27A 176.8(4) . . . . ? O4A C22A C27A C26A -178.0(4) . . . . ? C23A C22A C27A C26A 1.5(7) . . . . ? O4A C22A C27A C28A 4.4(7) . . . . ? C23A C22A C27A C28A -176.1(4) . . . . ? C25A C26A C27A C22A -1.1(7) . . . . ? C25A C26A C27A C28A 176.7(4) . . . . ? C3A C2A C28A C27A 91.3(5) . . . . ? C1A C2A C28A C27A -83.5(6) . . . . ? C22A C27A C28A C2A 92.7(6) . . . . ? C26A C27A C28A C2A -84.8(5) . . . . ? C3A C4A C29A O5A -171.5(5) . . . . ? C5A C4A C29A O5A 4.7(8) . . . . ? C3A C4A C29A C30A 9.4(8) . . . . ? C5A C4A C29A C30A -174.4(5) . . . . ? O5A C29A C30A C31A 31.2(8) . . . . ? C4A C29A C30A C31A -149.6(5) . . . . ? C29A C30A C31A C32A 79.1(7) . . . . ? C30A C31A C32A C33A -171.1(6) . . . . ? C30A C31A C32A C37A 59.9(8) . . . . ? C37A C32A C33A C34A -45.0(9) . . . . ? C31A C32A C33A C34A -174.2(6) . . . . ? C32A C33A C34A C35A 45.6(11) . . . . ? C33A C34A C35A C36A -49.3(12) . . . . ? C34A C35A C36A C37A 54.1(10) . . . . ? C35A C36A C37A C32A -56.9(10) . . . . ? C33A C32A C37A C36A 51.9(9) . . . . ? C31A C32A C37A C36A 179.7(6) . . . . ? C10A C11A C38A O6A 157.9(6) . . . . ? C12A C11A C38A O6A -22.2(8) . . . . ? C10A C11A C38A C39A -24.1(8) . . . . ? C12A C11A C38A C39A 155.7(5) . . . . ? O6A C38A C39A C40A 72.6(7) . . . . ? C11A C38A C39A C40A -105.4(6) . . . . ? C38A C39A C40A C41A -177.0(5) . . . . ? C39A C40A C41A C46A 161.9(6) . . . . ? C39A C40A C41A C42A -75.7(8) . . . . ? C40A C41A C42A C43A -178.6(8) . . . . ? C46A C41A C42A C43A -54.3(11) . . . . ? C41A C42A C43A C44A 56.3(12) . . . . ? C42A C43A C44A C45A -57.7(12) . . . . ? C43A C44A C45A C46A 55.4(12) . . . . ? C44A C45A C46A C41A -53.3(11) . . . . ? C40A C41A C46A C45A 177.6(7) . . . . ? C42A C41A C46A C45A 53.1(10) . . . . ? C19A C18A C47A O7A 4.0(8) . . . . ? C17A C18A C47A O7A -173.5(5) . . . . ? C19A C18A C47A C48A -176.4(5) . . . . ? C17A C18A C47A C48A 6.1(8) . . . . ? O7A C47A C48A C49A 22.8(9) . . . . ? C18A C47A C48A C49A -156.8(5) . . . . ? C47A C48A C49A C50A 74.0(7) . . . . ? C48A C49A C50A C55A -166.5(7) . . . . ? C48A C49A C50A C51A 74.4(7) . . . . ? C55A C50A C51A C52A 55.6(9) . . . . ? C49A C50A C51A C52A 174.4(6) . . . . ? C50A C51A C52A C53A -53.9(10) . . . . ? C51A C52A C53A C54A 55.4(11) . . . . ? C52A C53A C54A C55A -56.6(10) . . . . ? C51A C50A C55A C54A -61.2(10) . . . . ? C49A C50A C55A C54A 177.4(7) . . . . ? C53A C54A C55A C50A 61.2(11) . . . . ? C24A C25A C56A O8A 171.1(5) . . . . ? C26A C25A C56A O8A -5.5(8) . . . . ? C24A C25A C56A C57A -10.6(7) . . . . ? C26A C25A C56A C57A 172.8(4) . . . . ? O8A C56A C57A C58A 16.7(7) . . . . ? C25A C56A C57A C58A -161.6(5) . . . . ? C56A C57A C58A C59A -171.5(5) . . . . ? C57A C58A C59A C60A -172.4(5) . . . . ? C57A C58A C59A C64A 65.5(6) . . . . ? C64A C59A C60A C61A -48.3(8) . . . . ? C58A C59A C60A C61A -171.6(6) . . . . ? C59A C60A C61A C62A 51.1(9) . . . . ? C60A C61A C62A C63A -56.6(10) . . . . ? C61A C62A C63A C64A 61.1(9) . . . . ? C62A C63A C64A C59A -59.6(7) . . . . ? C60A C59A C64A C63A 53.0(7) . . . . ? C58A C59A C64A C63A 174.5(5) . . . . ? O1G C1G C2G C3G 147.3(7) . . . . ? C6G C1G C2G C3G -39.8(8) . . . . ? C1G C2G C3G C7G -179.3(5) . . . . ? C1G C2G C3G C4G 56.0(7) . . . . ? C2G C3G C4G C5G -40.5(7) . . . . ? C7G C3G C4G C5G -169.8(6) . . . . ? C3G C4G C5G C6G 10.9(12) . . . . ? C4G C5G C6G C10G 179.0(9) . . . . ? C4G C5G C6G C1G 6.5(14) . . . . ? O1G C1G C6G C5G -179.5(8) . . . . ? C2G C1G C6G C5G 7.7(11) . . . . ? O1G C1G C6G C10G 7.4(12) . . . . ? C2G C1G C6G C10G -165.4(8) . . . . ? C2G C3G C7G C8G -6.7(10) . . . . ? C4G C3G C7G C8G 118.3(9) . . . . ? C2G C3G C7G C9G 176.8(6) . . . . ? C4G C3G C7G C9G -58.3(8) . . . . ? O1H C1H C2H C3H 152.2(6) . . . . ? C6H C1H C2H C3H -27.6(7) . . . . ? C1H C2H C3H C4H 50.1(6) . . . . ? C1H C2H C3H C7H 179.8(5) . . . . ? C7H C3H C4H C5H -172.6(5) . . . . ? C2H C3H C4H C5H -45.8(7) . . . . ? C3H C4H C5H C6H 19.7(9) . . . . ? C4H C5H C6H C1H 5.9(9) . . . . ? C4H C5H C6H C10H -179.7(5) . . . . ? O1H C1H C6H C5H 179.1(6) . . . . ? C2H C1H C6H C5H -1.1(8) . . . . ? O1H C1H C6H C10H 4.4(8) . . . . ? C2H C1H C6H C10H -175.7(5) . . . . ? C4H C3H C7H C8H -161.4(7) . . . . ? C2H C3H C7H C8H 72.8(8) . . . . ? C4H C3H C7H C9H 12.5(9) . . . . ? C2H C3H C7H C9H -113.3(7) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C10A H10A O5 0.95 2.52 3.452(6) 165.7 1_455 C19A H19A O7 0.95 2.48 3.365(7) 158.1 1_556 C24A H24A O7 0.95 2.56 3.437(7) 154.8 1_556 C12A H12A O8 0.95 2.62 3.553(6) 169.3 1_456 C17A H17A O8 0.95 2.65 3.585(4) 168.1 1_456 C3 H3B O5A 0.95 2.52 3.419(6) 157.6 1_655 C26 H26 O5A 0.95 2.65 3.536(7) 153.6 1_655 C19 H19 O6A 0.95 2.41 3.338(6) 166.0 1_654 C24 H24 O6A 0.95 2.52 3.442(6) 162.9 1_654 C12 H12 O7A 0.95 2.54 3.469(6) 165.5 1_554 C17 H17 O7A 0.95 2.67 3.597(6) 165.5 1_554 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.80 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.498 _refine_diff_density_min -0.346 _refine_diff_density_rms 0.066 # Attachment '- 3b.cif' data_togr_57d_0m _database_code_depnum_ccdc_archive 'CCDC 780768' #TrackingRef '- 3b.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C64 H80 O8, C4 H10 O' _chemical_formula_sum 'C68 H90 O9' _chemical_formula_weight 1051.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.6436(4) _cell_length_b 23.5263(5) _cell_length_c 15.9163(3) _cell_angle_alpha 90.00 _cell_angle_beta 91.356(1) _cell_angle_gamma 90.00 _cell_volume 5856.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 9987 _cell_measurement_theta_min 2.56 _cell_measurement_theta_max 31.35 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.192 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2280 _exptl_absorpt_coefficient_mu 0.077 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.9254 _exptl_absorpt_correction_T_max 0.9855 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi ans omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1% _diffrn_reflns_number 55044 _diffrn_reflns_av_R_equivalents 0.0346 _diffrn_reflns_av_sigmaI/netI 0.0309 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 26.10 _reflns_number_total 11587 _reflns_number_gt 8651 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kappa APEX2 (Bruker-AXS, 2004)' _computing_cell_refinement 'SAINT-NT (Bruker, 2004)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+4.7898P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11587 _refine_ls_number_parameters 700 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0777 _refine_ls_R_factor_gt 0.0527 _refine_ls_wR_factor_ref 0.1704 _refine_ls_wR_factor_gt 0.1402 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_restrained_S_all 1.065 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.90608(9) 0.05141(6) 0.60714(9) 0.0200(3) Uani 1 1 d . . . H1 H 0.9577 0.0468 0.5954 0.030 Uiso 1 1 calc R . . O2 O 1.05881(9) 0.04998(6) 0.52797(9) 0.0191(3) Uani 1 1 d . . . H2 H 1.0344 0.0524 0.4805 0.029 Uiso 1 1 calc R . . O3 O 0.96997(9) 0.06381(6) 0.38290(9) 0.0194(3) Uani 1 1 d . . . H3 H 0.9186 0.0609 0.3966 0.029 Uiso 1 1 calc R . . O4 O 0.81783(9) 0.05974(6) 0.46048(9) 0.0207(3) Uani 1 1 d . . . H4 H 0.8383 0.0542 0.5091 0.031 Uiso 1 1 calc R . . O5 O 0.79858(9) 0.26190(7) 0.83021(10) 0.0251(3) Uani 1 1 d . . . O6 O 1.25310(11) 0.26398(8) 0.67762(11) 0.0376(4) Uani 1 1 d . . . O7 O 1.10143(10) 0.28796(7) 0.20632(10) 0.0289(4) Uani 1 1 d . . . O8 O 0.64815(10) 0.29743(7) 0.37356(10) 0.0282(4) Uani 1 1 d . . . C1 C 0.89857(13) 0.09717(8) 0.66083(12) 0.0160(4) Uani 1 1 d . . . C2 C 0.81782(13) 0.12248(8) 0.66745(12) 0.0162(4) Uani 1 1 d . . . C3 C 0.80983(13) 0.16791(9) 0.72218(12) 0.0167(4) Uani 1 1 d . . . H3A H 0.7557 0.1858 0.7273 0.020 Uiso 1 1 calc R . . C4 C 0.87970(13) 0.18807(9) 0.77016(13) 0.0174(4) Uani 1 1 d . . . C5 C 0.95918(13) 0.16143(9) 0.76232(12) 0.0171(4) Uani 1 1 d . . . H5 H 1.0067 0.1745 0.7952 0.020 Uiso 1 1 calc R . . C6 C 0.96993(12) 0.11621(9) 0.70740(12) 0.0164(4) Uani 1 1 d . . . C7 C 1.05820(13) 0.09035(9) 0.69733(13) 0.0181(4) Uani 1 1 d . . . H7A H 1.0912 0.0939 0.7509 0.022 Uiso 1 1 calc R . . H7B H 1.0523 0.0494 0.6841 0.022 Uiso 1 1 calc R . . C8 C 1.10388(12) 0.09959(8) 0.54468(13) 0.0155(4) Uani 1 1 d . . . C9 C 1.10638(12) 0.11968(9) 0.62773(13) 0.0166(4) Uani 1 1 d . . . C10 C 1.15080(12) 0.16942(9) 0.64501(13) 0.0183(4) Uani 1 1 d . . . H10 H 1.1549 0.1829 0.7012 0.022 Uiso 1 1 calc R . . C11 C 1.18983(12) 0.20026(9) 0.58103(13) 0.0192(4) Uani 1 1 d . . . C12 C 1.18580(12) 0.17921(9) 0.49904(13) 0.0177(4) Uani 1 1 d . . . H12 H 1.2120 0.2000 0.4554 0.021 Uiso 1 1 calc R . . C13 C 1.14422(12) 0.12835(9) 0.47988(12) 0.0162(4) Uani 1 1 d . . . C14 C 1.13912(12) 0.10789(9) 0.38892(12) 0.0171(4) Uani 1 1 d . . . H14A H 1.1935 0.1164 0.3610 0.021 Uiso 1 1 calc R . . H14B H 1.1303 0.0662 0.3876 0.021 Uiso 1 1 calc R . . C15 C 0.98232(13) 0.11544(8) 0.34361(12) 0.0156(4) Uani 1 1 d . . . C16 C 1.06576(12) 0.13722(9) 0.34208(12) 0.0159(4) Uani 1 1 d . . . C17 C 1.07905(13) 0.18843(9) 0.30130(12) 0.0170(4) Uani 1 1 d . . . H17 H 1.1353 0.2034 0.2989 0.020 Uiso 1 1 calc R . . C18 C 1.01116(13) 0.21847(9) 0.26356(12) 0.0169(4) Uani 1 1 d . . . C19 C 0.92876(12) 0.19543(9) 0.26640(12) 0.0168(4) Uani 1 1 d . . . H19 H 0.8823 0.2156 0.2411 0.020 Uiso 1 1 calc R . . C20 C 0.91345(12) 0.14375(9) 0.30531(12) 0.0159(4) Uani 1 1 d . . . C21 C 0.82268(12) 0.12019(9) 0.30627(12) 0.0166(4) Uani 1 1 d . . . H21A H 0.7917 0.1317 0.2541 0.020 Uiso 1 1 calc R . . H21B H 0.8250 0.0781 0.3075 0.020 Uiso 1 1 calc R . . C22 C 0.77565(12) 0.11137(8) 0.45803(13) 0.0162(4) Uani 1 1 d . . . C23 C 0.77421(12) 0.14135(9) 0.38179(13) 0.0165(4) Uani 1 1 d . . . C24 C 0.73226(12) 0.19305(9) 0.37813(13) 0.0166(4) Uani 1 1 d . . . H24 H 0.7300 0.2135 0.3267 0.020 Uiso 1 1 calc R . . C25 C 0.69305(12) 0.21577(9) 0.44874(13) 0.0176(4) Uani 1 1 d . . . C26 C 0.69514(12) 0.18486(9) 0.52350(13) 0.0171(4) Uani 1 1 d . . . H26 H 0.6679 0.1999 0.5714 0.021 Uiso 1 1 calc R . . C27 C 0.73618(12) 0.13252(9) 0.52968(13) 0.0164(4) Uani 1 1 d . . . C28 C 0.74156(12) 0.10234(9) 0.61446(13) 0.0172(4) Uani 1 1 d . . . H28A H 0.6884 0.1095 0.6453 0.021 Uiso 1 1 calc R . . H28B H 0.7463 0.0609 0.6052 0.021 Uiso 1 1 calc R . . C29 C 0.86708(13) 0.23676(9) 0.82866(13) 0.0192(4) Uani 1 1 d . . . C30 C 0.94100(14) 0.25288(9) 0.88712(14) 0.0221(5) Uani 1 1 d . . . H30A H 0.9909 0.2620 0.8525 0.026 Uiso 1 1 calc R . . H30B H 0.9564 0.2192 0.9216 0.026 Uiso 1 1 calc R . . C31 C 0.92578(14) 0.30280(9) 0.94620(14) 0.0233(5) Uani 1 1 d . . . H31A H 0.8728 0.2953 0.9772 0.028 Uiso 1 1 calc R . . H31B H 0.9736 0.3043 0.9880 0.028 Uiso 1 1 calc R . . C32 C 0.91769(14) 0.36088(9) 0.90421(14) 0.0233(5) Uani 1 1 d . . . H32 H 0.8706 0.3586 0.8607 0.028 Uiso 1 1 calc R . . C33 C 0.99902(16) 0.37966(10) 0.86060(15) 0.0295(5) Uani 1 1 d . . . H33A H 1.0467 0.3820 0.9025 0.035 Uiso 1 1 calc R . . H33B H 1.0143 0.3510 0.8179 0.035 Uiso 1 1 calc R . . C34 C 0.98685(19) 0.43736(11) 0.81823(17) 0.0390(6) Uani 1 1 d . . . H34A H 1.0410 0.4490 0.7923 0.047 Uiso 1 1 calc R . . H34B H 0.9426 0.4341 0.7730 0.047 Uiso 1 1 calc R . . C35 C 0.95995(18) 0.48264(11) 0.88106(17) 0.0384(6) Uani 1 1 d . . . H35A H 1.0074 0.4896 0.9220 0.046 Uiso 1 1 calc R . . H35B H 0.9480 0.5187 0.8509 0.046 Uiso 1 1 calc R . . C36 C 0.88086(17) 0.46448(11) 0.92777(18) 0.0364(6) Uani 1 1 d . . . H36A H 0.8313 0.4630 0.8880 0.044 Uiso 1 1 calc R . . H36B H 0.8683 0.4930 0.9716 0.044 Uiso 1 1 calc R . . C37 C 0.89324(15) 0.40622(10) 0.96875(15) 0.0284(5) Uani 1 1 d . . . H37A H 0.8396 0.3948 0.9959 0.034 Uiso 1 1 calc R . . H37B H 0.9387 0.4088 1.0129 0.034 Uiso 1 1 calc R . . C38 C 1.23273(13) 0.25478(10) 0.60415(15) 0.0252(5) Uani 1 1 d . . . C39 C 1.24602(15) 0.29983(10) 0.53938(16) 0.0292(5) Uani 1 1 d . . . H39A H 1.2606 0.2820 0.4852 0.035 Uiso 1 1 calc R . . H39B H 1.2940 0.3248 0.5573 0.035 Uiso 1 1 calc R . . C40 C 1.16450(17) 0.33487(13) 0.52851(17) 0.0406(6) Uani 1 1 d . . . H40A H 1.1212 0.3114 0.4983 0.049 Uiso 1 1 calc R . . H40B H 1.1423 0.3431 0.5849 0.049 Uiso 1 1 calc R . . C41 C 1.17325(16) 0.38980(11) 0.48240(19) 0.0378(6) Uani 1 1 d . . . H41 H 1.2102 0.4142 0.5197 0.045 Uiso 1 1 calc R . . C42 C 1.08887(18) 0.42182(14) 0.4731(2) 0.0480(7) Uani 1 1 d . . . H42A H 1.0468 0.3969 0.4439 0.058 Uiso 1 1 calc R . . H42B H 1.0672 0.4297 0.5299 0.058 Uiso 1 1 calc R . . C43 C 1.0937(2) 0.47677(14) 0.4261(3) 0.0622(10) Uani 1 1 d . . . H43A H 1.0349 0.4901 0.4132 0.075 Uiso 1 1 calc R . . H43B H 1.1217 0.5055 0.4630 0.075 Uiso 1 1 calc R . . C44 C 1.1403(3) 0.47333(17) 0.3479(2) 0.0651(10) Uani 1 1 d . . . H44A H 1.1494 0.5123 0.3265 0.078 Uiso 1 1 calc R . . H44B H 1.1044 0.4529 0.3056 0.078 Uiso 1 1 calc R . . C45 C 1.2256(2) 0.44393(12) 0.3558(2) 0.0488(7) Uani 1 1 d . . . H45A H 1.2663 0.4687 0.3871 0.059 Uiso 1 1 calc R . . H45B H 1.2483 0.4375 0.2990 0.059 Uiso 1 1 calc R . . C46 C 1.2185(2) 0.38667(14) 0.4015(2) 0.0538(8) Uani 1 1 d . . . H46A H 1.1880 0.3594 0.3641 0.065 Uiso 1 1 calc R . . H46B H 1.2768 0.3716 0.4125 0.065 Uiso 1 1 calc R . . C47 C 1.02831(13) 0.27399(9) 0.22240(13) 0.0202(4) Uani 1 1 d . . . C48 C 0.95498(14) 0.31469(9) 0.20628(14) 0.0216(4) Uani 1 1 d . . . H48A H 0.9059 0.2942 0.1803 0.026 Uiso 1 1 calc R . . H48B H 0.9727 0.3450 0.1672 0.026 Uiso 1 1 calc R . . C49 C 0.92882(14) 0.34108(10) 0.29038(14) 0.0237(5) Uani 1 1 d . . . H49A H 0.9139 0.3099 0.3292 0.028 Uiso 1 1 calc R . . H49B H 0.9790 0.3611 0.3153 0.028 Uiso 1 1 calc R . . C50 C 0.85416(14) 0.38265(9) 0.28553(14) 0.0232(5) Uani 1 1 d . . . H50 H 0.8025 0.3616 0.2642 0.028 Uiso 1 1 calc R . . C51 C 0.87073(15) 0.43208(10) 0.22536(15) 0.0278(5) Uani 1 1 d . . . H51A H 0.9259 0.4502 0.2412 0.033 Uiso 1 1 calc R . . H51B H 0.8754 0.4171 0.1676 0.033 Uiso 1 1 calc R . . C52 C 0.79991(16) 0.47694(11) 0.22657(16) 0.0318(6) Uani 1 1 d . . . H52A H 0.8153 0.5091 0.1897 0.038 Uiso 1 1 calc R . . H52B H 0.7459 0.4602 0.2044 0.038 Uiso 1 1 calc R . . C53 C 0.78686(16) 0.49878(11) 0.31552(16) 0.0321(5) Uani 1 1 d . . . H53A H 0.8396 0.5179 0.3363 0.039 Uiso 1 1 calc R . . H53B H 0.7398 0.5269 0.3151 0.039 Uiso 1 1 calc R . . C54 C 0.76534(15) 0.44966(11) 0.37387(16) 0.0306(5) Uani 1 1 d . . . H54A H 0.7105 0.4322 0.3552 0.037 Uiso 1 1 calc R . . H54B H 0.7584 0.4643 0.4317 0.037 Uiso 1 1 calc R . . C55 C 0.83573(15) 0.40480(10) 0.37404(14) 0.0271(5) Uani 1 1 d . . . H55A H 0.8186 0.3725 0.4098 0.032 Uiso 1 1 calc R . . H55B H 0.8887 0.4213 0.3989 0.032 Uiso 1 1 calc R . . C56 C 0.65343(13) 0.27345(9) 0.44156(14) 0.0209(4) Uani 1 1 d . . . C57 C 0.61985(14) 0.30136(9) 0.51990(14) 0.0228(5) Uani 1 1 d . . . H57A H 0.6537 0.2878 0.5693 0.027 Uiso 1 1 calc R . . H57B H 0.5598 0.2894 0.5274 0.027 Uiso 1 1 calc R . . C58 C 0.62365(15) 0.36626(10) 0.51694(16) 0.0281(5) Uani 1 1 d . . . H58A H 0.6832 0.3787 0.5284 0.034 Uiso 1 1 calc R . . H58B H 0.6069 0.3793 0.4597 0.034 Uiso 1 1 calc R . . C59 C 0.56502(14) 0.39403(9) 0.58065(14) 0.0212(4) Uani 1 1 d . . . H59 H 0.5640 0.3693 0.6317 0.025 Uiso 1 1 calc R . . C60 C 0.59831(15) 0.45238(10) 0.60724(15) 0.0265(5) Uani 1 1 d . . . H60A H 0.6557 0.4481 0.6341 0.032 Uiso 1 1 calc R . . H60B H 0.6042 0.4765 0.5567 0.032 Uiso 1 1 calc R . . C61 C 0.53927(15) 0.48179(10) 0.66836(15) 0.0280(5) Uani 1 1 d . . . H61A H 0.5396 0.4605 0.7220 0.034 Uiso 1 1 calc R . . H61B H 0.5609 0.5206 0.6802 0.034 Uiso 1 1 calc R . . C62 C 0.44813(15) 0.48552(10) 0.63349(15) 0.0297(5) Uani 1 1 d . . . H62A H 0.4464 0.5120 0.5852 0.036 Uiso 1 1 calc R . . H62B H 0.4108 0.5011 0.6773 0.036 Uiso 1 1 calc R . . C63 C 0.41363(15) 0.42784(10) 0.60515(15) 0.0267(5) Uani 1 1 d . . . H63A H 0.4060 0.4033 0.6550 0.032 Uiso 1 1 calc R . . H63B H 0.3569 0.4330 0.5773 0.032 Uiso 1 1 calc R . . C64 C 0.47337(14) 0.39848(10) 0.54465(14) 0.0255(5) Uani 1 1 d . . . H64A H 0.4739 0.4200 0.4912 0.031 Uiso 1 1 calc R . . H64B H 0.4514 0.3598 0.5321 0.031 Uiso 1 1 calc R . . O1G O 0.77165(13) 0.35203(10) 0.69309(13) 0.0506(5) Uani 1 1 d . . . H1G H 0.7574 0.3218 0.7171 0.076 Uiso 1 1 calc R . . C1G C 0.85195(17) 0.34437(13) 0.65504(17) 0.0399(6) Uani 1 1 d . . . H1G1 H 0.8671 0.3797 0.6251 0.048 Uiso 1 1 calc R . . H1G2 H 0.8961 0.3379 0.6997 0.048 Uiso 1 1 calc R . . C2G C 0.85372(15) 0.29539(10) 0.59381(15) 0.0278(5) Uani 1 1 d . . . H2G1 H 0.8320 0.2609 0.6219 0.033 Uiso 1 1 calc R . . H2G2 H 0.8146 0.3040 0.5457 0.033 Uiso 1 1 calc R . . C3G C 0.94184(15) 0.28302(12) 0.56089(17) 0.0368(6) Uani 1 1 d . . . H3G1 H 0.9821 0.2778 0.6092 0.044 Uiso 1 1 calc R . . H3G2 H 0.9614 0.3163 0.5285 0.044 Uiso 1 1 calc R . . C4G C 0.94492(16) 0.23102(11) 0.50560(17) 0.0347(6) Uani 1 1 d . . . H4G1 H 0.9036 0.2352 0.4587 0.052 Uiso 1 1 calc R . . H4G2 H 1.0025 0.2268 0.4836 0.052 Uiso 1 1 calc R . . H4G3 H 0.9306 0.1973 0.5386 0.052 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0249(7) 0.0147(7) 0.0205(8) -0.0033(6) 0.0022(6) 0.0025(6) O2 0.0252(7) 0.0132(7) 0.0187(8) -0.0004(6) -0.0010(6) 0.0004(6) O3 0.0233(7) 0.0148(7) 0.0202(8) 0.0003(6) 0.0038(6) -0.0006(6) O4 0.0255(8) 0.0139(7) 0.0226(8) -0.0013(6) -0.0015(6) 0.0009(6) O5 0.0216(8) 0.0253(8) 0.0285(9) -0.0085(7) 0.0022(6) 0.0027(6) O6 0.0332(9) 0.0468(11) 0.0328(10) -0.0145(8) -0.0024(7) -0.0142(8) O7 0.0248(8) 0.0316(9) 0.0305(9) 0.0097(7) 0.0065(7) -0.0027(7) O8 0.0344(9) 0.0281(9) 0.0220(8) 0.0027(7) -0.0007(7) 0.0107(7) C1 0.0238(10) 0.0110(9) 0.0134(10) 0.0028(8) 0.0042(8) -0.0010(8) C2 0.0202(9) 0.0144(10) 0.0141(10) 0.0040(8) 0.0033(8) -0.0017(8) C3 0.0189(9) 0.0160(10) 0.0156(10) 0.0033(8) 0.0040(7) 0.0006(8) C4 0.0215(10) 0.0155(10) 0.0154(10) 0.0010(8) 0.0040(8) -0.0010(8) C5 0.0198(9) 0.0171(10) 0.0142(10) 0.0027(8) 0.0004(8) -0.0011(8) C6 0.0201(10) 0.0157(10) 0.0133(10) 0.0046(8) 0.0016(8) 0.0023(8) C7 0.0212(10) 0.0183(10) 0.0147(10) 0.0017(8) -0.0009(8) 0.0041(8) C8 0.0162(9) 0.0123(9) 0.0179(10) 0.0004(8) -0.0007(7) 0.0043(7) C9 0.0152(9) 0.0172(10) 0.0173(10) 0.0018(8) -0.0013(7) 0.0058(8) C10 0.0166(9) 0.0223(11) 0.0159(10) -0.0024(8) -0.0031(8) 0.0033(8) C11 0.0139(9) 0.0209(11) 0.0228(11) -0.0022(9) -0.0016(8) 0.0011(8) C12 0.0148(9) 0.0198(11) 0.0185(10) 0.0022(8) 0.0001(8) 0.0019(8) C13 0.0132(9) 0.0182(10) 0.0172(10) 0.0006(8) -0.0004(7) 0.0051(8) C14 0.0174(9) 0.0174(10) 0.0166(10) -0.0003(8) 0.0022(8) 0.0021(8) C15 0.0228(10) 0.0123(10) 0.0119(9) -0.0037(8) 0.0028(8) 0.0006(8) C16 0.0186(9) 0.0182(10) 0.0108(9) -0.0046(8) 0.0022(7) 0.0013(8) C17 0.0182(9) 0.0190(10) 0.0139(10) -0.0033(8) 0.0027(7) -0.0007(8) C18 0.0207(10) 0.0181(10) 0.0119(10) -0.0014(8) 0.0026(8) 0.0000(8) C19 0.0182(9) 0.0195(10) 0.0126(10) -0.0025(8) 0.0004(7) 0.0032(8) C20 0.0189(9) 0.0173(10) 0.0114(9) -0.0050(8) 0.0009(7) -0.0009(8) C21 0.0186(9) 0.0163(10) 0.0150(10) -0.0029(8) -0.0004(7) -0.0012(8) C22 0.0146(9) 0.0138(10) 0.0200(10) -0.0029(8) -0.0010(7) -0.0025(7) C23 0.0152(9) 0.0182(10) 0.0161(10) -0.0030(8) -0.0008(7) -0.0034(8) C24 0.0156(9) 0.0180(10) 0.0160(10) 0.0007(8) -0.0019(7) -0.0030(8) C25 0.0145(9) 0.0176(10) 0.0205(11) -0.0016(8) -0.0026(8) -0.0013(8) C26 0.0153(9) 0.0196(10) 0.0165(10) -0.0041(8) 0.0012(7) -0.0015(8) C27 0.0145(9) 0.0164(10) 0.0183(10) -0.0009(8) -0.0004(7) -0.0046(8) C28 0.0187(9) 0.0149(10) 0.0181(10) -0.0010(8) 0.0039(8) -0.0018(8) C29 0.0218(10) 0.0178(10) 0.0183(10) 0.0001(8) 0.0037(8) -0.0026(8) C30 0.0256(11) 0.0187(11) 0.0217(11) -0.0026(9) -0.0027(9) 0.0013(9) C31 0.0254(11) 0.0227(11) 0.0218(11) -0.0040(9) -0.0012(9) 0.0001(9) C32 0.0232(10) 0.0221(11) 0.0243(12) -0.0036(9) -0.0050(9) 0.0004(9) C33 0.0351(12) 0.0265(13) 0.0272(12) -0.0018(10) 0.0041(10) -0.0016(10) C34 0.0556(17) 0.0300(14) 0.0313(14) 0.0030(11) 0.0019(12) -0.0085(12) C35 0.0521(16) 0.0222(13) 0.0406(15) 0.0020(11) -0.0071(12) -0.0044(12) C36 0.0369(13) 0.0217(12) 0.0501(16) -0.0082(11) -0.0074(12) 0.0042(10) C37 0.0270(11) 0.0243(12) 0.0339(13) -0.0077(10) 0.0016(10) -0.0013(9) C38 0.0160(10) 0.0287(12) 0.0310(13) -0.0087(10) 0.0018(9) -0.0028(9) C39 0.0255(11) 0.0229(12) 0.0393(14) -0.0070(10) 0.0056(10) -0.0060(9) C40 0.0339(13) 0.0538(18) 0.0341(14) 0.0027(13) 0.0036(11) 0.0094(12) C41 0.0315(13) 0.0279(13) 0.0544(17) -0.0054(12) 0.0088(12) 0.0000(11) C42 0.0386(15) 0.059(2) 0.0466(17) -0.0054(15) -0.0016(13) 0.0148(14) C43 0.0492(18) 0.0399(18) 0.098(3) 0.0095(18) 0.0129(18) 0.0137(15) C44 0.090(3) 0.061(2) 0.0442(19) 0.0099(17) -0.0064(18) 0.020(2) C45 0.0584(18) 0.0306(15) 0.058(2) -0.0074(14) 0.0152(15) -0.0012(13) C46 0.066(2) 0.0518(19) 0.0441(18) 0.0039(15) 0.0178(15) 0.0168(16) C47 0.0248(10) 0.0226(11) 0.0133(10) -0.0005(8) 0.0031(8) -0.0013(9) C48 0.0256(11) 0.0178(11) 0.0212(11) 0.0046(9) 0.0011(8) -0.0006(9) C49 0.0288(11) 0.0201(11) 0.0221(11) 0.0012(9) 0.0000(9) 0.0012(9) C50 0.0230(10) 0.0214(11) 0.0252(12) 0.0022(9) -0.0001(9) -0.0010(9) C51 0.0325(12) 0.0255(12) 0.0257(12) 0.0052(10) 0.0038(9) 0.0043(10) C52 0.0361(13) 0.0268(13) 0.0326(13) 0.0078(10) 0.0016(10) 0.0076(10) C53 0.0335(12) 0.0258(12) 0.0371(14) 0.0033(11) 0.0042(10) 0.0095(10) C54 0.0303(12) 0.0330(13) 0.0287(13) 0.0028(10) 0.0047(10) 0.0080(10) C55 0.0305(12) 0.0260(12) 0.0248(12) 0.0036(10) 0.0034(9) 0.0051(10) C56 0.0176(9) 0.0208(11) 0.0242(12) -0.0007(9) -0.0025(8) 0.0018(8) C57 0.0240(10) 0.0213(11) 0.0230(11) -0.0005(9) -0.0001(9) 0.0053(9) C58 0.0295(12) 0.0231(12) 0.0319(13) -0.0012(10) 0.0063(10) 0.0000(9) C59 0.0261(11) 0.0175(11) 0.0201(11) 0.0019(8) 0.0033(8) 0.0026(9) C60 0.0298(11) 0.0240(12) 0.0256(12) -0.0006(9) 0.0009(9) -0.0017(9) C61 0.0375(13) 0.0228(12) 0.0237(12) -0.0041(9) 0.0012(10) 0.0010(10) C62 0.0370(13) 0.0255(12) 0.0267(12) -0.0021(10) 0.0034(10) 0.0055(10) C63 0.0284(11) 0.0271(12) 0.0247(12) 0.0004(10) 0.0031(9) 0.0035(10) C64 0.0282(11) 0.0239(12) 0.0246(12) -0.0013(9) 0.0025(9) -0.0010(9) O1G 0.0500(12) 0.0609(14) 0.0413(12) -0.0010(10) 0.0124(9) -0.0166(11) C1G 0.0404(14) 0.0436(16) 0.0359(15) 0.0102(12) 0.0068(11) 0.0022(12) C2G 0.0274(11) 0.0296(13) 0.0263(12) -0.0024(10) -0.0007(9) 0.0019(10) C3G 0.0273(12) 0.0440(16) 0.0390(15) 0.0079(12) 0.0014(10) 0.0027(11) C4G 0.0328(13) 0.0350(14) 0.0363(14) 0.0020(11) 0.0029(11) -0.0030(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.381(2) . ? O1 H1 0.8400 . ? O2 C8 1.386(2) . ? O2 H2 0.8400 . ? O3 C15 1.382(2) . ? O3 H3 0.8400 . ? O4 C22 1.382(2) . ? O4 H4 0.8400 . ? O5 C29 1.225(3) . ? O6 C38 1.224(3) . ? O7 C47 1.223(3) . ? O8 C56 1.221(3) . ? C1 C6 1.399(3) . ? C1 C2 1.403(3) . ? C2 C3 1.386(3) . ? C2 C28 1.520(3) . ? C3 C4 1.401(3) . ? C3 H3A 0.9500 . ? C4 C5 1.401(3) . ? C4 C29 1.492(3) . ? C5 C6 1.390(3) . ? C5 H5 0.9500 . ? C6 C7 1.521(3) . ? C7 C9 1.520(3) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C13 1.397(3) . ? C8 C9 1.404(3) . ? C9 C10 1.385(3) . ? C10 C11 1.402(3) . ? C10 H10 0.9500 . ? C11 C12 1.396(3) . ? C11 C38 1.490(3) . ? C12 C13 1.392(3) . ? C12 H12 0.9500 . ? C13 C14 1.526(3) . ? C14 C16 1.519(3) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C20 1.395(3) . ? C15 C16 1.403(3) . ? C16 C17 1.387(3) . ? C17 C18 1.399(3) . ? C17 H17 0.9500 . ? C18 C19 1.400(3) . ? C18 C47 1.489(3) . ? C19 C20 1.388(3) . ? C19 H19 0.9500 . ? C20 C21 1.525(3) . ? C21 C23 1.520(3) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C27 1.401(3) . ? C22 C23 1.403(3) . ? C23 C24 1.382(3) . ? C24 C25 1.399(3) . ? C24 H24 0.9500 . ? C25 C26 1.394(3) . ? C25 C56 1.495(3) . ? C26 C27 1.391(3) . ? C26 H26 0.9500 . ? C27 C28 1.525(3) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.515(3) . ? C30 C31 1.527(3) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.525(3) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.529(3) . ? C32 C37 1.536(3) . ? C32 H32 1.0000 . ? C33 C34 1.526(3) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.527(4) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.520(4) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.528(4) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.497(3) . ? C39 C40 1.525(3) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.494(4) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C46 1.485(4) . ? C41 C42 1.524(4) . ? C41 H41 1.0000 . ? C42 C43 1.496(5) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.460(5) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.505(5) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.536(4) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.511(3) . ? C48 C49 1.540(3) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.524(3) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.532(3) . ? C50 C55 1.536(3) . ? C50 H50 1.0000 . ? C51 C52 1.531(3) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.524(4) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.525(3) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.525(3) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.514(3) . ? C57 C58 1.529(3) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 C59 1.530(3) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C60 1.525(3) . ? C59 C64 1.535(3) . ? C59 H59 1.0000 . ? C60 C61 1.523(3) . ? C60 H60A 0.9900 . ? C60 H60B 0.9900 . ? C61 C62 1.520(3) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C63 1.525(3) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.523(3) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? O1G C1G 1.419(3) . ? O1G H1G 0.8400 . ? C1G C2G 1.510(4) . ? C1G H1G1 0.9900 . ? C1G H1G2 0.9900 . ? C2G C3G 1.515(3) . ? C2G H2G1 0.9900 . ? C2G H2G2 0.9900 . ? C3G C4G 1.508(4) . ? C3G H3G1 0.9900 . ? C3G H3G2 0.9900 . ? C4G H4G1 0.9800 . ? C4G H4G2 0.9800 . ? C4G H4G3 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 H1 109.5 . . ? C8 O2 H2 109.5 . . ? C15 O3 H3 109.5 . . ? C22 O4 H4 109.5 . . ? O1 C1 C6 119.93(17) . . ? O1 C1 C2 117.86(18) . . ? C6 C1 C2 122.21(18) . . ? C3 C2 C1 117.98(18) . . ? C3 C2 C28 120.51(18) . . ? C1 C2 C28 121.48(18) . . ? C2 C3 C4 121.51(18) . . ? C2 C3 H3A 119.2 . . ? C4 C3 H3A 119.2 . . ? C3 C4 C5 118.86(19) . . ? C3 C4 C29 119.14(18) . . ? C5 C4 C29 122.00(18) . . ? C6 C5 C4 121.30(19) . . ? C6 C5 H5 119.4 . . ? C4 C5 H5 119.3 . . ? C5 C6 C1 118.13(18) . . ? C5 C6 C7 119.75(18) . . ? C1 C6 C7 122.09(18) . . ? C9 C7 C6 111.23(16) . . ? C9 C7 H7A 109.4 . . ? C6 C7 H7A 109.4 . . ? C9 C7 H7B 109.4 . . ? C6 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? O2 C8 C13 120.19(18) . . ? O2 C8 C9 117.84(17) . . ? C13 C8 C9 121.96(19) . . ? C10 C9 C8 118.31(19) . . ? C10 C9 C7 119.60(18) . . ? C8 C9 C7 122.01(18) . . ? C9 C10 C11 121.20(19) . . ? C9 C10 H10 119.4 . . ? C11 C10 H10 119.4 . . ? C12 C11 C10 118.99(19) . . ? C12 C11 C38 123.1(2) . . ? C10 C11 C38 117.88(19) . . ? C13 C12 C11 121.34(19) . . ? C13 C12 H12 119.3 . . ? C11 C12 H12 119.3 . . ? C12 C13 C8 118.14(19) . . ? C12 C13 C14 119.51(18) . . ? C8 C13 C14 122.24(18) . . ? C16 C14 C13 110.13(16) . . ? C16 C14 H14A 109.6 . . ? C13 C14 H14A 109.6 . . ? C16 C14 H14B 109.6 . . ? C13 C14 H14B 109.6 . . ? H14A C14 H14B 108.1 . . ? O3 C15 C20 120.18(17) . . ? O3 C15 C16 117.97(18) . . ? C20 C15 C16 121.84(18) . . ? C17 C16 C15 118.38(18) . . ? C17 C16 C14 120.29(18) . . ? C15 C16 C14 121.19(18) . . ? C16 C17 C18 121.27(18) . . ? C16 C17 H17 119.4 . . ? C18 C17 H17 119.4 . . ? C17 C18 C19 118.74(19) . . ? C17 C18 C47 119.28(18) . . ? C19 C18 C47 121.98(18) . . ? C20 C19 C18 121.48(19) . . ? C20 C19 H19 119.3 . . ? C18 C19 H19 119.3 . . ? C19 C20 C15 118.27(18) . . ? C19 C20 C21 119.57(18) . . ? C15 C20 C21 122.15(18) . . ? C23 C21 C20 111.78(16) . . ? C23 C21 H21A 109.3 . . ? C20 C21 H21A 109.3 . . ? C23 C21 H21B 109.3 . . ? C20 C21 H21B 109.3 . . ? H21A C21 H21B 107.9 . . ? O4 C22 C27 120.56(18) . . ? O4 C22 C23 117.64(17) . . ? C27 C22 C23 121.80(18) . . ? C24 C23 C22 118.46(18) . . ? C24 C23 C21 119.99(18) . . ? C22 C23 C21 121.40(18) . . ? C23 C24 C25 121.26(19) . . ? C23 C24 H24 119.4 . . ? C25 C24 H24 119.4 . . ? C26 C25 C24 118.97(19) . . ? C26 C25 C56 122.68(19) . . ? C24 C25 C56 118.30(19) . . ? C27 C26 C25 121.56(19) . . ? C27 C26 H26 119.2 . . ? C25 C26 H26 119.2 . . ? C26 C27 C22 117.93(19) . . ? C26 C27 C28 119.36(18) . . ? C22 C27 C28 122.59(18) . . ? C2 C28 C27 111.83(16) . . ? C2 C28 H28A 109.3 . . ? C27 C28 H28A 109.3 . . ? C2 C28 H28B 109.3 . . ? C27 C28 H28B 109.3 . . ? H28A C28 H28B 107.9 . . ? O5 C29 C4 120.80(19) . . ? O5 C29 C30 121.47(19) . . ? C4 C29 C30 117.71(18) . . ? C29 C30 C31 116.29(18) . . ? C29 C30 H30A 108.2 . . ? C31 C30 H30A 108.2 . . ? C29 C30 H30B 108.2 . . ? C31 C30 H30B 108.2 . . ? H30A C30 H30B 107.4 . . ? C32 C31 C30 115.58(18) . . ? C32 C31 H31A 108.4 . . ? C30 C31 H31A 108.4 . . ? C32 C31 H31B 108.4 . . ? C30 C31 H31B 108.4 . . ? H31A C31 H31B 107.4 . . ? C31 C32 C33 113.37(18) . . ? C31 C32 C37 110.41(18) . . ? C33 C32 C37 109.02(18) . . ? C31 C32 H32 108.0 . . ? C33 C32 H32 108.0 . . ? C37 C32 H32 108.0 . . ? C34 C33 C32 111.2(2) . . ? C34 C33 H33A 109.4 . . ? C32 C33 H33A 109.4 . . ? C34 C33 H33B 109.4 . . ? C32 C33 H33B 109.4 . . ? H33A C33 H33B 108.0 . . ? C35 C34 C33 111.4(2) . . ? C35 C34 H34A 109.4 . . ? C33 C34 H34A 109.4 . . ? C35 C34 H34B 109.4 . . ? C33 C34 H34B 109.4 . . ? H34A C34 H34B 108.0 . . ? C36 C35 C34 111.4(2) . . ? C36 C35 H35A 109.4 . . ? C34 C35 H35A 109.4 . . ? C36 C35 H35B 109.4 . . ? C34 C35 H35B 109.4 . . ? H35A C35 H35B 108.0 . . ? C35 C36 C37 111.4(2) . . ? C35 C36 H36A 109.4 . . ? C37 C36 H36A 109.4 . . ? C35 C36 H36B 109.4 . . ? C37 C36 H36B 109.4 . . ? H36A C36 H36B 108.0 . . ? C36 C37 C32 111.6(2) . . ? C36 C37 H37A 109.3 . . ? C32 C37 H37A 109.3 . . ? C36 C37 H37B 109.3 . . ? C32 C37 H37B 109.3 . . ? H37A C37 H37B 108.0 . . ? O6 C38 C11 119.6(2) . . ? O6 C38 C39 119.7(2) . . ? C11 C38 C39 120.6(2) . . ? C38 C39 C40 109.4(2) . . ? C38 C39 H39A 109.8 . . ? C40 C39 H39A 109.8 . . ? C38 C39 H39B 109.8 . . ? C40 C39 H39B 109.8 . . ? H39A C39 H39B 108.2 . . ? C41 C40 C39 115.9(2) . . ? C41 C40 H40A 108.3 . . ? C39 C40 H40A 108.3 . . ? C41 C40 H40B 108.3 . . ? C39 C40 H40B 108.3 . . ? H40A C40 H40B 107.4 . . ? C46 C41 C40 115.7(2) . . ? C46 C41 C42 111.7(3) . . ? C40 C41 C42 112.7(2) . . ? C46 C41 H41 105.2 . . ? C40 C41 H41 105.2 . . ? C42 C41 H41 105.2 . . ? C43 C42 C41 114.9(3) . . ? C43 C42 H42A 108.5 . . ? C41 C42 H42A 108.5 . . ? C43 C42 H42B 108.5 . . ? C41 C42 H42B 108.5 . . ? H42A C42 H42B 107.5 . . ? C44 C43 C42 114.2(3) . . ? C44 C43 H43A 108.7 . . ? C42 C43 H43A 108.7 . . ? C44 C43 H43B 108.7 . . ? C42 C43 H43B 108.7 . . ? H43A C43 H43B 107.6 . . ? C43 C44 C45 114.4(3) . . ? C43 C44 H44A 108.7 . . ? C45 C44 H44A 108.7 . . ? C43 C44 H44B 108.7 . . ? C45 C44 H44B 108.7 . . ? H44A C44 H44B 107.6 . . ? C44 C45 C46 111.7(3) . . ? C44 C45 H45A 109.3 . . ? C46 C45 H45A 109.3 . . ? C44 C45 H45B 109.3 . . ? C46 C45 H45B 109.3 . . ? H45A C45 H45B 108.0 . . ? C41 C46 C45 114.1(3) . . ? C41 C46 H46A 108.7 . . ? C45 C46 H46A 108.7 . . ? C41 C46 H46B 108.7 . . ? C45 C46 H46B 108.7 . . ? H46A C46 H46B 107.6 . . ? O7 C47 C18 120.47(19) . . ? O7 C47 C48 120.27(19) . . ? C18 C47 C48 119.12(18) . . ? C47 C48 C49 108.92(17) . . ? C47 C48 H48A 109.9 . . ? C49 C48 H48A 109.9 . . ? C47 C48 H48B 109.9 . . ? C49 C48 H48B 109.9 . . ? H48A C48 H48B 108.3 . . ? C50 C49 C48 115.72(18) . . ? C50 C49 H49A 108.4 . . ? C48 C49 H49A 108.4 . . ? C50 C49 H49B 108.4 . . ? C48 C49 H49B 108.4 . . ? H49A C49 H49B 107.4 . . ? C49 C50 C51 112.20(18) . . ? C49 C50 C55 109.36(18) . . ? C51 C50 C55 110.73(19) . . ? C49 C50 H50 108.1 . . ? C51 C50 H50 108.1 . . ? C55 C50 H50 108.1 . . ? C52 C51 C50 112.47(19) . . ? C52 C51 H51A 109.1 . . ? C50 C51 H51A 109.1 . . ? C52 C51 H51B 109.1 . . ? C50 C51 H51B 109.1 . . ? H51A C51 H51B 107.8 . . ? C53 C52 C51 110.9(2) . . ? C53 C52 H52A 109.5 . . ? C51 C52 H52A 109.5 . . ? C53 C52 H52B 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 108.0 . . ? C54 C53 C52 110.3(2) . . ? C54 C53 H53A 109.6 . . ? C52 C53 H53A 109.6 . . ? C54 C53 H53B 109.6 . . ? C52 C53 H53B 109.6 . . ? H53A C53 H53B 108.1 . . ? C53 C54 C55 110.83(19) . . ? C53 C54 H54A 109.5 . . ? C55 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? C55 C54 H54B 109.5 . . ? H54A C54 H54B 108.1 . . ? C54 C55 C50 112.61(19) . . ? C54 C55 H55A 109.1 . . ? C50 C55 H55A 109.1 . . ? C54 C55 H55B 109.1 . . ? C50 C55 H55B 109.1 . . ? H55A C55 H55B 107.8 . . ? O8 C56 C25 120.40(19) . . ? O8 C56 C57 120.79(19) . . ? C25 C56 C57 118.80(19) . . ? C56 C57 C58 113.14(19) . . ? C56 C57 H57A 109.0 . . ? C58 C57 H57A 108.9 . . ? C56 C57 H57B 108.9 . . ? C58 C57 H57B 109.0 . . ? H57A C57 H57B 107.8 . . ? C59 C58 C57 112.43(19) . . ? C59 C58 H58A 109.1 . . ? C57 C58 H58A 109.1 . . ? C59 C58 H58B 109.1 . . ? C57 C58 H58B 109.1 . . ? H58A C58 H58B 107.8 . . ? C60 C59 C58 111.24(18) . . ? C60 C59 C64 110.62(18) . . ? C58 C59 C64 110.56(19) . . ? C60 C59 H59 108.1 . . ? C58 C59 H59 108.1 . . ? C64 C59 H59 108.1 . . ? C61 C60 C59 112.20(19) . . ? C61 C60 H60A 109.2 . . ? C59 C60 H60A 109.2 . . ? C61 C60 H60B 109.2 . . ? C59 C60 H60B 109.2 . . ? H60A C60 H60B 107.9 . . ? C62 C61 C60 111.76(19) . . ? C62 C61 H61A 109.3 . . ? C60 C61 H61A 109.3 . . ? C62 C61 H61B 109.3 . . ? C60 C61 H61B 109.3 . . ? H61A C61 H61B 107.9 . . ? C61 C62 C63 112.27(19) . . ? C61 C62 H62A 109.1 . . ? C63 C62 H62A 109.1 . . ? C61 C62 H62B 109.1 . . ? C63 C62 H62B 109.1 . . ? H62A C62 H62B 107.9 . . ? C64 C63 C62 111.86(19) . . ? C64 C63 H63A 109.2 . . ? C62 C63 H63A 109.2 . . ? C64 C63 H63B 109.2 . . ? C62 C63 H63B 109.2 . . ? H63A C63 H63B 107.9 . . ? C63 C64 C59 112.12(19) . . ? C63 C64 H64A 109.2 . . ? C59 C64 H64A 109.2 . . ? C63 C64 H64B 109.2 . . ? C59 C64 H64B 109.2 . . ? H64A C64 H64B 107.9 . . ? C1G O1G H1G 109.5 . . ? O1G C1G C2G 113.7(2) . . ? O1G C1G H1G1 108.8 . . ? C2G C1G H1G1 108.8 . . ? O1G C1G H1G2 108.8 . . ? C2G C1G H1G2 108.8 . . ? H1G1 C1G H1G2 107.7 . . ? C1G C2G C3G 113.6(2) . . ? C1G C2G H2G1 108.8 . . ? C3G C2G H2G1 108.8 . . ? C1G C2G H2G2 108.8 . . ? C3G C2G H2G2 108.8 . . ? H2G1 C2G H2G2 107.7 . . ? C4G C3G C2G 113.6(2) . . ? C4G C3G H3G1 108.9 . . ? C2G C3G H3G1 108.9 . . ? C4G C3G H3G2 108.9 . . ? C2G C3G H3G2 108.9 . . ? H3G1 C3G H3G2 107.7 . . ? C3G C4G H4G1 109.5 . . ? C3G C4G H4G2 109.5 . . ? H4G1 C4G H4G2 109.5 . . ? C3G C4G H4G3 109.5 . . ? H4G1 C4G H4G3 109.5 . . ? H4G2 C4G H4G3 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 179.11(17) . . . . ? C6 C1 C2 C3 0.1(3) . . . . ? O1 C1 C2 C28 -2.9(3) . . . . ? C6 C1 C2 C28 178.18(18) . . . . ? C1 C2 C3 C4 -0.4(3) . . . . ? C28 C2 C3 C4 -178.46(18) . . . . ? C2 C3 C4 C5 -0.1(3) . . . . ? C2 C3 C4 C29 -179.40(18) . . . . ? C3 C4 C5 C6 0.8(3) . . . . ? C29 C4 C5 C6 -179.85(18) . . . . ? C4 C5 C6 C1 -1.1(3) . . . . ? C4 C5 C6 C7 176.87(18) . . . . ? O1 C1 C6 C5 -178.36(17) . . . . ? C2 C1 C6 C5 0.6(3) . . . . ? O1 C1 C6 C7 3.7(3) . . . . ? C2 C1 C6 C7 -177.32(18) . . . . ? C5 C6 C7 C9 -90.0(2) . . . . ? C1 C6 C7 C9 87.8(2) . . . . ? O2 C8 C9 C10 -179.60(17) . . . . ? C13 C8 C9 C10 -0.3(3) . . . . ? O2 C8 C9 C7 -2.9(3) . . . . ? C13 C8 C9 C7 176.34(17) . . . . ? C6 C7 C9 C10 84.0(2) . . . . ? C6 C7 C9 C8 -92.7(2) . . . . ? C8 C9 C10 C11 2.3(3) . . . . ? C7 C9 C10 C11 -174.48(18) . . . . ? C9 C10 C11 C12 -2.0(3) . . . . ? C9 C10 C11 C38 177.07(18) . . . . ? C10 C11 C12 C13 -0.2(3) . . . . ? C38 C11 C12 C13 -179.26(19) . . . . ? C11 C12 C13 C8 2.1(3) . . . . ? C11 C12 C13 C14 178.17(17) . . . . ? O2 C8 C13 C12 177.44(17) . . . . ? C9 C8 C13 C12 -1.8(3) . . . . ? O2 C8 C13 C14 1.5(3) . . . . ? C9 C8 C13 C14 -177.79(17) . . . . ? C12 C13 C14 C16 -82.3(2) . . . . ? C8 C13 C14 C16 93.6(2) . . . . ? O3 C15 C16 C17 178.70(17) . . . . ? C20 C15 C16 C17 0.2(3) . . . . ? O3 C15 C16 C14 -5.5(3) . . . . ? C20 C15 C16 C14 175.95(18) . . . . ? C13 C14 C16 C17 89.4(2) . . . . ? C13 C14 C16 C15 -86.3(2) . . . . ? C15 C16 C17 C18 1.0(3) . . . . ? C14 C16 C17 C18 -174.79(18) . . . . ? C16 C17 C18 C19 -1.0(3) . . . . ? C16 C17 C18 C47 178.46(18) . . . . ? C17 C18 C19 C20 -0.3(3) . . . . ? C47 C18 C19 C20 -179.69(18) . . . . ? C18 C19 C20 C15 1.4(3) . . . . ? C18 C19 C20 C21 -179.59(17) . . . . ? O3 C15 C20 C19 -179.85(17) . . . . ? C16 C15 C20 C19 -1.4(3) . . . . ? O3 C15 C20 C21 1.2(3) . . . . ? C16 C15 C20 C21 179.66(18) . . . . ? C19 C20 C21 C23 -88.4(2) . . . . ? C15 C20 C21 C23 90.6(2) . . . . ? O4 C22 C23 C24 179.95(17) . . . . ? C27 C22 C23 C24 -0.2(3) . . . . ? O4 C22 C23 C21 -4.4(3) . . . . ? C27 C22 C23 C21 175.46(18) . . . . ? C20 C21 C23 C24 85.4(2) . . . . ? C20 C21 C23 C22 -90.2(2) . . . . ? C22 C23 C24 C25 1.0(3) . . . . ? C21 C23 C24 C25 -174.74(17) . . . . ? C23 C24 C25 C26 -1.3(3) . . . . ? C23 C24 C25 C56 176.37(18) . . . . ? C24 C25 C26 C27 0.9(3) . . . . ? C56 C25 C26 C27 -176.70(18) . . . . ? C25 C26 C27 C22 -0.1(3) . . . . ? C25 C26 C27 C28 176.02(17) . . . . ? O4 C22 C27 C26 179.63(17) . . . . ? C23 C22 C27 C26 -0.2(3) . . . . ? O4 C22 C27 C28 3.6(3) . . . . ? C23 C22 C27 C28 -176.24(17) . . . . ? C3 C2 C28 C27 90.3(2) . . . . ? C1 C2 C28 C27 -87.7(2) . . . . ? C26 C27 C28 C2 -85.4(2) . . . . ? C22 C27 C28 C2 90.5(2) . . . . ? C3 C4 C29 O5 -5.8(3) . . . . ? C5 C4 C29 O5 174.91(19) . . . . ? C3 C4 C29 C30 172.77(18) . . . . ? C5 C4 C29 C30 -6.5(3) . . . . ? O5 C29 C30 C31 -1.3(3) . . . . ? C4 C29 C30 C31 -179.89(18) . . . . ? C29 C30 C31 C32 -69.0(3) . . . . ? C30 C31 C32 C33 -63.3(2) . . . . ? C30 C31 C32 C37 174.05(18) . . . . ? C31 C32 C33 C34 178.86(19) . . . . ? C37 C32 C33 C34 -57.7(3) . . . . ? C32 C33 C34 C35 57.0(3) . . . . ? C33 C34 C35 C36 -54.4(3) . . . . ? C34 C35 C36 C37 53.7(3) . . . . ? C35 C36 C37 C32 -55.9(3) . . . . ? C31 C32 C37 C36 -177.54(19) . . . . ? C33 C32 C37 C36 57.3(2) . . . . ? C12 C11 C38 O6 -161.6(2) . . . . ? C10 C11 C38 O6 19.3(3) . . . . ? C12 C11 C38 C39 22.3(3) . . . . ? C10 C11 C38 C39 -156.70(19) . . . . ? O6 C38 C39 C40 -93.3(3) . . . . ? C11 C38 C39 C40 82.8(3) . . . . ? C38 C39 C40 C41 165.6(2) . . . . ? C39 C40 C41 C46 48.9(4) . . . . ? C39 C40 C41 C42 179.2(2) . . . . ? C46 C41 C42 C43 -46.8(4) . . . . ? C40 C41 C42 C43 -179.1(3) . . . . ? C41 C42 C43 C44 46.8(4) . . . . ? C42 C43 C44 C45 -48.2(5) . . . . ? C43 C44 C45 C46 49.4(4) . . . . ? C40 C41 C46 C45 179.6(3) . . . . ? C42 C41 C46 C45 48.8(4) . . . . ? C44 C45 C46 C41 -50.4(4) . . . . ? C17 C18 C47 O7 14.8(3) . . . . ? C19 C18 C47 O7 -165.7(2) . . . . ? C17 C18 C47 C48 -160.90(19) . . . . ? C19 C18 C47 C48 18.5(3) . . . . ? O7 C47 C48 C49 -102.7(2) . . . . ? C18 C47 C48 C49 73.0(2) . . . . ? C47 C48 C49 C50 -178.98(18) . . . . ? C48 C49 C50 C51 -57.1(3) . . . . ? C48 C49 C50 C55 179.67(19) . . . . ? C49 C50 C51 C52 -174.5(2) . . . . ? C55 C50 C51 C52 -52.0(3) . . . . ? C50 C51 C52 C53 55.5(3) . . . . ? C51 C52 C53 C54 -57.7(3) . . . . ? C52 C53 C54 C55 57.8(3) . . . . ? C53 C54 C55 C50 -55.6(3) . . . . ? C49 C50 C55 C54 176.32(19) . . . . ? C51 C50 C55 C54 52.2(3) . . . . ? C26 C25 C56 O8 -175.28(19) . . . . ? C24 C25 C56 O8 7.1(3) . . . . ? C26 C25 C56 C57 4.5(3) . . . . ? C24 C25 C56 C57 -173.07(18) . . . . ? O8 C56 C57 C58 -29.4(3) . . . . ? C25 C56 C57 C58 150.77(19) . . . . ? C56 C57 C58 C59 161.52(19) . . . . ? C57 C58 C59 C60 152.7(2) . . . . ? C57 C58 C59 C64 -84.0(2) . . . . ? C58 C59 C60 C61 177.97(19) . . . . ? C64 C59 C60 C61 54.7(2) . . . . ? C59 C60 C61 C62 -54.4(3) . . . . ? C60 C61 C62 C63 52.9(3) . . . . ? C61 C62 C63 C64 -52.7(3) . . . . ? C62 C63 C64 C59 53.5(3) . . . . ? C60 C59 C64 C63 -54.3(2) . . . . ? C58 C59 C64 C63 -177.99(19) . . . . ? O1G C1G C2G C3G -173.4(2) . . . . ? C1G C2G C3G C4G 175.0(2) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C5 H5 O8 0.95 2.60 3.544(3) 173.0 4_666 C26 H26 O7 0.95 2.43 3.351(3) 164.6 4_566 C3 H3A O7 0.95 2.51 3.425(3) 162.7 4_566 C19 H19 O6 0.95 2.29 3.206(3) 161.9 4_565 C24 H24 O6 0.95 2.47 3.371(3) 159.2 4_565 C12 H12 O5 0.95 2.60 3.532(3) 168.7 4_665 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.10 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.551 _refine_diff_density_min -0.444 _refine_diff_density_rms 0.087