# Supplementary Material (ESI) for Chemical Science # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Chemical Science' _journal_coden_cambridge 1475 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email hncwong@cuhk.edu.hk _publ_contact_author_name 'Henry Wong' loop_ _publ_author_name H.N.C.Wong 'Chun-Kit Hau' S.S.-Y.Chui 'Wei Lu' 'Chi-Ming Che' 'Ping-Shing Cheng' T.C.W.Mak 'Qian Miao' data_p _database_code_depnum_ccdc_archive 'CCDC 810216' #TrackingRef '- Compound11.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H64 O8' _chemical_formula_weight 768.99 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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.6286(9) _cell_length_b 13.2786(10) _cell_length_c 14.6898(10) _cell_angle_alpha 85.812(2) _cell_angle_beta 77.077(2) _cell_angle_gamma 67.470(2) _cell_volume 2217.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.152 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 832 _exptl_absorpt_coefficient_mu 0.077 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'Bruker APEX II CCD diffractometer' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37088 _diffrn_reflns_av_R_equivalents 0.0972 _diffrn_reflns_av_sigmaI/netI 0.0937 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 26.00 _reflns_number_total 8687 _reflns_number_gt 3790 _reflns_threshold_expression >2sigma(I) _computing_data_collection APEX2(Bruker,2003) _computing_cell_refinement SAINT(Bruker,2001) _computing_data_reduction APEX2(Bruker,2003) _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics DIAMOND _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0911P)^2^+0.2310P] 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 8687 _refine_ls_number_parameters 505 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1681 _refine_ls_R_factor_gt 0.0670 _refine_ls_wR_factor_ref 0.2093 _refine_ls_wR_factor_gt 0.1589 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.002 _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 0.20907(19) 0.56316(17) 0.01626(14) 0.0578(6) Uani 1 1 d . . . O2 O 0.17245(19) 0.68037(17) 0.19036(16) 0.0643(6) Uani 1 1 d . . . O3 O -0.0116(2) 0.29184(18) 0.43927(15) 0.0666(6) Uani 1 1 d . . . O4 O -0.1097(2) 0.27275(17) 0.27563(16) 0.0659(6) Uani 1 1 d . . . O5 O 0.3869(2) 0.65481(19) -0.01943(16) 0.0715(7) Uani 1 1 d . . . O6 O 0.4835(3) 0.8079(3) 0.0277(3) 0.1156(11) Uani 1 1 d . . . O7 O 0.0344(3) 0.9109(2) 0.1931(3) 0.1134(11) Uani 1 1 d . . . O8 O -0.1799(5) 1.0255(4) 0.1243(5) 0.259(4) Uani 1 1 d . . . C1 C 0.0944(3) 0.5810(2) 0.0567(2) 0.0492(8) Uani 1 1 d . . . C2 C 0.0024(3) 0.6294(3) 0.0107(2) 0.0589(9) Uani 1 1 d . . . H2A H 0.0167 0.6518 -0.0508 0.071 Uiso 1 1 calc R . . C3 C -0.1098(3) 0.6437(3) 0.0571(3) 0.0643(9) Uani 1 1 d . . . H3A H -0.1714 0.6762 0.0265 0.077 Uiso 1 1 calc R . . C4 C -0.1325(3) 0.6109(3) 0.1476(2) 0.0575(9) Uani 1 1 d . . . H4A H -0.2092 0.6218 0.1778 0.069 Uiso 1 1 calc R . . C5 C -0.0412(3) 0.5611(2) 0.1946(2) 0.0467(7) Uani 1 1 d . . . C6 C -0.0697(2) 0.5316(2) 0.2948(2) 0.0446(7) Uani 1 1 d . . . C7 C -0.1394(3) 0.6132(3) 0.3607(2) 0.0577(9) Uani 1 1 d . . . H7A H -0.1679 0.6855 0.3422 0.069 Uiso 1 1 calc R . . C8 C -0.1662(3) 0.5877(3) 0.4529(2) 0.0642(9) Uani 1 1 d . . . H8A H -0.2125 0.6432 0.4964 0.077 Uiso 1 1 calc R . . C9 C -0.1262(3) 0.4825(3) 0.4820(2) 0.0601(9) Uani 1 1 d . . . H9A H -0.1450 0.4665 0.5448 0.072 Uiso 1 1 calc R . . C10 C -0.0574(3) 0.3998(3) 0.4176(2) 0.0529(8) Uani 1 1 d . . . C11 C -0.0276(2) 0.4228(2) 0.3222(2) 0.0463(7) Uani 1 1 d . . . C12 C 0.0475(3) 0.3316(2) 0.2543(2) 0.0488(8) Uani 1 1 d . . . C13 C 0.0046(3) 0.2540(2) 0.2360(2) 0.0550(8) Uani 1 1 d . . . C14 C 0.0770(4) 0.1637(3) 0.1792(2) 0.0681(10) Uani 1 1 d . . . H14A H 0.0484 0.1121 0.1674 0.082 Uiso 1 1 calc R . . C15 C 0.1906(4) 0.1513(3) 0.1406(2) 0.0718(10) Uani 1 1 d . . . H15A H 0.2388 0.0907 0.1028 0.086 Uiso 1 1 calc R . . C16 C 0.2350(3) 0.2272(3) 0.1568(2) 0.0627(9) Uani 1 1 d . . . H16A H 0.3124 0.2176 0.1301 0.075 Uiso 1 1 calc R . . C17 C 0.1634(3) 0.3178(2) 0.2132(2) 0.0498(8) Uani 1 1 d . . . C18 C 0.2132(3) 0.3980(2) 0.2321(2) 0.0481(8) Uani 1 1 d . . . C19 C 0.3044(3) 0.3638(3) 0.2796(2) 0.0580(9) Uani 1 1 d . . . H19A H 0.3324 0.2925 0.3005 0.070 Uiso 1 1 calc R . . C20 C 0.3531(3) 0.4357(3) 0.2958(2) 0.0669(10) Uani 1 1 d . . . H20A H 0.4147 0.4121 0.3270 0.080 Uiso 1 1 calc R . . C21 C 0.3119(3) 0.5421(3) 0.2665(2) 0.0589(9) Uani 1 1 d . . . H21A H 0.3453 0.5902 0.2779 0.071 Uiso 1 1 calc R . . C22 C 0.2215(3) 0.5762(2) 0.2204(2) 0.0490(8) Uani 1 1 d . . . C23 C 0.1707(2) 0.5049(2) 0.20130(19) 0.0429(7) Uani 1 1 d . . . C24 C 0.0733(3) 0.5470(2) 0.1496(2) 0.0442(7) Uani 1 1 d . . . C25 C 0.2291(3) 0.6266(3) -0.0639(2) 0.0664(9) Uani 1 1 d . . . H25A H 0.1819 0.7031 -0.0504 0.080 Uiso 1 1 calc R . . H25B H 0.2066 0.6046 -0.1158 0.080 Uiso 1 1 calc R . . C26 C 0.3561(3) 0.6095(3) -0.0891(2) 0.0701(10) Uani 1 1 d . . . H26A H 0.4032 0.5321 -0.0959 0.084 Uiso 1 1 calc R . . H26B H 0.3725 0.6436 -0.1485 0.084 Uiso 1 1 calc R . . C27 C 0.5061(3) 0.6459(3) -0.0450(3) 0.0817(11) Uani 1 1 d . . . H27A H 0.5180 0.6834 -0.1032 0.098 Uiso 1 1 calc R . . H27B H 0.5574 0.5697 -0.0545 0.098 Uiso 1 1 calc R . . C28 C 0.5360(3) 0.6937(4) 0.0287(3) 0.0860(12) Uani 1 1 d . . . H28A H 0.5088 0.6674 0.0892 0.103 Uiso 1 1 calc R . . H28B H 0.6205 0.6713 0.0184 0.103 Uiso 1 1 calc R . . C29 C 0.5117(5) 0.8587(4) 0.0953(5) 0.153(2) Uani 1 1 d . . . H29A H 0.4743 0.9365 0.0915 0.230 Uiso 1 1 calc R . . H29B H 0.5952 0.8385 0.0836 0.230 Uiso 1 1 calc R . . H29C H 0.4848 0.8356 0.1565 0.230 Uiso 1 1 calc R . . C30 C 0.2159(3) 0.7600(3) 0.2048(3) 0.0685(10) Uani 1 1 d . . . H30A H 0.2996 0.7348 0.1788 0.082 Uiso 1 1 calc R . . H30B H 0.2028 0.7739 0.2711 0.082 Uiso 1 1 calc R . . C31 C 0.1533(4) 0.8610(3) 0.1580(4) 0.0978(14) Uani 1 1 d . . . H31A H 0.1893 0.9130 0.1614 0.117 Uiso 1 1 calc R . . H31B H 0.1652 0.8440 0.0925 0.117 Uiso 1 1 calc R . . C32 C -0.0362(6) 0.8689(4) 0.1567(6) 0.178(3) Uani 1 1 d . . . H32A H 0.0084 0.8373 0.0958 0.213 Uiso 1 1 calc R . . H32B H -0.0429 0.8090 0.1963 0.213 Uiso 1 1 calc R . . C33 C -0.1372(8) 0.9267(6) 0.1466(9) 0.295(7) Uani 1 1 d . . . H33A H -0.1880 0.9215 0.2055 0.354 Uiso 1 1 calc R . . H33B H -0.1524 0.8873 0.1012 0.354 Uiso 1 1 calc R . . C34 C -0.2803(6) 1.0694(5) 0.1022(5) 0.166(3) Uani 1 1 d . . . H34A H -0.2956 1.1447 0.0876 0.248 Uiso 1 1 calc R . . H34B H -0.3400 1.0645 0.1538 0.248 Uiso 1 1 calc R . . H34C H -0.2805 1.0320 0.0488 0.248 Uiso 1 1 calc R . . C35 C -0.0375(3) 0.2599(3) 0.5335(2) 0.0729(10) Uani 1 1 d . . . H35A H -0.1217 0.2840 0.5561 0.087 Uiso 1 1 calc R . . H35B H -0.0069 0.2930 0.5727 0.087 Uiso 1 1 calc R . . C36 C 0.0178(5) 0.1383(4) 0.5377(3) 0.1056(15) Uani 1 1 d . . . H36A H -0.0053 0.1064 0.4920 0.127 Uiso 1 1 calc R . . H36B H -0.0111 0.1148 0.5990 0.127 Uiso 1 1 calc R . . C37 C 0.1498(7) 0.0971(5) 0.5191(5) 0.160(3) Uani 1 1 d . . . H37A H 0.1705 0.1489 0.5473 0.192 Uiso 1 1 calc R . . H37B H 0.1768 0.0291 0.5521 0.192 Uiso 1 1 calc R . . C38 C 0.2121(8) 0.0793(6) 0.4297(6) 0.194(4) Uani 1 1 d . . . H38A H 0.1856 0.1469 0.3961 0.233 Uiso 1 1 calc R . . H38B H 0.1928 0.0266 0.4013 0.233 Uiso 1 1 calc R . . C39 C 0.3471(9) 0.0379(8) 0.4147(7) 0.239(5) Uani 1 1 d . . . H39A H 0.3639 0.0951 0.4388 0.287 Uiso 1 1 calc R . . H39B H 0.3699 -0.0236 0.4559 0.287 Uiso 1 1 calc R . . C40 C 0.4134(11) 0.0103(10) 0.3416(8) 0.289(6) Uani 1 1 d . . . H40A H 0.3946 0.0735 0.3017 0.347 Uiso 1 1 calc R . . H40B H 0.3932 -0.0431 0.3154 0.347 Uiso 1 1 calc R . . C41 C 0.5487(8) -0.0378(9) 0.3289(7) 0.264(5) Uani 1 1 d . . . H41A H 0.5842 -0.0556 0.2641 0.397 Uiso 1 1 calc R . . H41B H 0.5720 -0.1025 0.3653 0.397 Uiso 1 1 calc R . . H41C H 0.5738 0.0149 0.3492 0.397 Uiso 1 1 calc R . . C42 C -0.1482(4) 0.1839(3) 0.2780(3) 0.0850(12) Uani 1 1 d . . . H42A H -0.0987 0.1216 0.3079 0.102 Uiso 1 1 calc R . . H42B H -0.1433 0.1626 0.2150 0.102 Uiso 1 1 calc R . . C43 C -0.2714(4) 0.2201(4) 0.3313(3) 0.0888(12) Uani 1 1 d . . . H43A H -0.2994 0.1619 0.3295 0.107 Uiso 1 1 calc R . . H43B H -0.3190 0.2823 0.3001 0.107 Uiso 1 1 calc R . . C44 C -0.2898(3) 0.2510(3) 0.4309(3) 0.0819(11) Uani 1 1 d . . . H44A H -0.2605 0.3083 0.4329 0.098 Uiso 1 1 calc R . . H44B H -0.2437 0.1885 0.4626 0.098 Uiso 1 1 calc R . . C45 C -0.4157(4) 0.2898(4) 0.4833(3) 0.0985(14) Uani 1 1 d . . . H45A H -0.4626 0.3488 0.4489 0.118 Uiso 1 1 calc R . . H45B H -0.4431 0.2306 0.4850 0.118 Uiso 1 1 calc R . . C46 C -0.4363(4) 0.3280(5) 0.5797(4) 0.141(2) Uani 1 1 d . . . H46A H -0.4019 0.3822 0.5786 0.169 Uiso 1 1 calc R . . H46B H -0.3957 0.2670 0.6158 0.169 Uiso 1 1 calc R . . C47 C -0.5626(6) 0.3765(8) 0.6287(6) 0.229(5) Uani 1 1 d . . . H47A H -0.6068 0.3979 0.5796 0.275 Uiso 1 1 calc R . . H47B H -0.5805 0.3166 0.6606 0.275 Uiso 1 1 calc R . . C48 C -0.6073(5) 0.4529(5) 0.6850(7) 0.205(4) Uani 1 1 d . . . H48A H -0.6899 0.4687 0.7045 0.307 Uiso 1 1 calc R . . H48B H -0.5953 0.5160 0.6563 0.307 Uiso 1 1 calc R . . H48C H -0.5718 0.4337 0.7384 0.307 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 0.0628(15) 0.0600(14) 0.0502(13) 0.0125(11) -0.0123(11) -0.0244(11) O2 0.0773(15) 0.0489(14) 0.0836(16) 0.0067(12) -0.0344(13) -0.0335(12) O3 0.0883(17) 0.0564(15) 0.0500(14) 0.0098(11) -0.0089(12) -0.0265(13) O4 0.0768(17) 0.0551(14) 0.0765(16) -0.0039(12) -0.0133(13) -0.0372(12) O5 0.0623(16) 0.0843(17) 0.0633(15) -0.0008(13) 0.0022(12) -0.0310(13) O6 0.106(2) 0.094(2) 0.155(3) 0.002(2) -0.046(2) -0.036(2) O7 0.098(2) 0.0625(18) 0.186(3) -0.016(2) -0.051(2) -0.0234(17) O8 0.231(5) 0.092(3) 0.498(10) -0.043(4) -0.259(7) 0.000(3) C1 0.061(2) 0.0408(17) 0.051(2) 0.0006(15) -0.0154(17) -0.0224(15) C2 0.076(3) 0.057(2) 0.052(2) 0.0100(16) -0.0267(19) -0.0283(18) C3 0.070(2) 0.062(2) 0.073(3) 0.0118(19) -0.036(2) -0.0291(19) C4 0.061(2) 0.052(2) 0.066(2) 0.0056(17) -0.0229(18) -0.0249(17) C5 0.056(2) 0.0367(16) 0.054(2) 0.0011(14) -0.0214(17) -0.0190(14) C6 0.0478(18) 0.0444(18) 0.0465(18) -0.0041(15) -0.0104(15) -0.0218(15) C7 0.058(2) 0.049(2) 0.068(2) -0.0033(18) -0.0155(18) -0.0193(16) C8 0.068(2) 0.060(2) 0.059(2) -0.0175(19) -0.0029(18) -0.0200(18) C9 0.066(2) 0.067(2) 0.0472(19) -0.0055(19) -0.0039(17) -0.0288(19) C10 0.058(2) 0.056(2) 0.050(2) 0.0023(17) -0.0112(16) -0.0266(17) C11 0.0529(18) 0.0445(18) 0.0452(18) -0.0019(15) -0.0075(15) -0.0235(15) C12 0.067(2) 0.0387(17) 0.0407(17) 0.0022(14) -0.0119(16) -0.0204(15) C13 0.073(2) 0.0438(19) 0.0505(19) 0.0022(16) -0.0132(18) -0.0248(17) C14 0.096(3) 0.048(2) 0.065(2) -0.0049(18) -0.013(2) -0.033(2) C15 0.099(3) 0.041(2) 0.063(2) -0.0068(17) -0.002(2) -0.020(2) C16 0.073(2) 0.045(2) 0.057(2) 0.0035(17) -0.0007(18) -0.0161(18) C17 0.063(2) 0.0376(17) 0.0440(18) 0.0058(14) -0.0084(16) -0.0157(16) C18 0.0492(19) 0.0495(19) 0.0413(18) 0.0004(15) -0.0044(15) -0.0168(15) C19 0.056(2) 0.056(2) 0.052(2) 0.0084(16) -0.0116(17) -0.0117(17) C20 0.055(2) 0.086(3) 0.058(2) 0.003(2) -0.0210(17) -0.020(2) C21 0.059(2) 0.067(2) 0.059(2) 0.0012(18) -0.0201(18) -0.0279(18) C22 0.0542(19) 0.0475(19) 0.0468(18) 0.0018(15) -0.0125(16) -0.0199(16) C23 0.0469(17) 0.0438(18) 0.0384(17) 0.0033(14) -0.0085(14) -0.0186(14) C24 0.057(2) 0.0351(16) 0.0460(18) 0.0023(14) -0.0170(15) -0.0200(14) C25 0.083(3) 0.072(2) 0.045(2) 0.0124(18) -0.0118(18) -0.032(2) C26 0.083(3) 0.077(3) 0.045(2) 0.0074(18) -0.0024(19) -0.032(2) C27 0.063(3) 0.095(3) 0.075(3) 0.006(2) 0.001(2) -0.026(2) C28 0.067(3) 0.089(3) 0.099(3) 0.005(3) -0.014(2) -0.029(2) C29 0.147(5) 0.117(4) 0.207(7) -0.039(5) -0.060(5) -0.042(4) C30 0.072(2) 0.058(2) 0.085(3) -0.011(2) -0.011(2) -0.0350(19) C31 0.104(4) 0.059(3) 0.139(4) 0.006(3) -0.022(3) -0.042(3) C32 0.135(5) 0.074(4) 0.353(10) -0.030(5) -0.124(6) -0.027(4) C33 0.212(8) 0.073(5) 0.65(2) -0.030(8) -0.270(12) -0.008(5) C34 0.199(7) 0.149(6) 0.186(6) 0.042(5) -0.101(6) -0.081(5) C35 0.096(3) 0.080(3) 0.053(2) 0.0180(19) -0.019(2) -0.045(2) C36 0.133(4) 0.084(3) 0.099(4) 0.032(3) -0.024(3) -0.045(3) C37 0.184(7) 0.103(4) 0.144(6) 0.031(4) -0.026(5) -0.011(4) C38 0.198(8) 0.131(6) 0.150(7) 0.020(5) 0.029(6) 0.012(5) C39 0.205(11) 0.176(8) 0.200(10) -0.001(7) 0.032(8) 0.035(7) C40 0.215(12) 0.275(13) 0.260(14) 0.021(11) 0.024(10) -0.010(10) C41 0.161(8) 0.376(15) 0.231(10) -0.037(10) 0.001(7) -0.091(9) C42 0.110(3) 0.082(3) 0.085(3) -0.013(2) -0.005(2) -0.067(3) C43 0.104(3) 0.094(3) 0.095(3) -0.009(2) -0.023(3) -0.064(3) C44 0.078(3) 0.095(3) 0.081(3) 0.001(2) -0.021(2) -0.039(2) C45 0.084(3) 0.121(4) 0.106(4) -0.003(3) -0.029(3) -0.050(3) C46 0.099(4) 0.229(7) 0.117(4) -0.060(4) 0.004(3) -0.090(4) C47 0.125(5) 0.306(11) 0.274(9) -0.184(9) 0.089(6) -0.142(7) C48 0.101(5) 0.137(6) 0.365(13) -0.069(7) 0.015(6) -0.056(4) _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 1.371(3) . ? O1 C25 1.430(4) . ? O2 C22 1.366(3) . ? O2 C30 1.413(3) . ? O3 C10 1.368(4) . ? O3 C35 1.422(4) . ? O4 C13 1.361(4) . ? O4 C42 1.434(4) . ? O5 C26 1.417(4) . ? O5 C27 1.427(4) . ? O6 C28 1.404(5) . ? O6 C29 1.417(6) . ? O7 C31 1.379(5) . ? O7 C32 1.425(5) . ? O8 C33 1.263(8) . ? O8 C34 1.282(6) . ? C1 C2 1.391(4) . ? C1 C24 1.406(4) . ? C2 C3 1.374(5) . ? C2 H2A 0.9300 . ? C3 C4 1.371(4) . ? C3 H3A 0.9300 . ? C4 C5 1.396(4) . ? C4 H4A 0.9300 . ? C5 C24 1.394(4) . ? C5 C6 1.496(4) . ? C6 C7 1.389(4) . ? C6 C11 1.398(4) . ? C7 C8 1.371(4) . ? C7 H7A 0.9300 . ? C8 C9 1.363(5) . ? C8 H8A 0.9300 . ? C9 C10 1.381(4) . ? C9 H9A 0.9300 . ? C10 C11 1.411(4) . ? C11 C12 1.495(4) . ? C12 C17 1.398(4) . ? C12 C13 1.401(4) . ? C13 C14 1.391(4) . ? C14 C15 1.369(5) . ? C14 H14A 0.9300 . ? C15 C16 1.385(5) . ? C15 H15A 0.9300 . ? C16 C17 1.388(4) . ? C16 H16A 0.9300 . ? C17 C18 1.497(4) . ? C18 C19 1.390(4) . ? C18 C23 1.393(4) . ? C19 C20 1.376(4) . ? C19 H19A 0.9300 . ? C20 C21 1.379(5) . ? C20 H20A 0.9300 . ? C21 C22 1.369(4) . ? C21 H21A 0.9300 . ? C22 C23 1.404(4) . ? C23 C24 1.493(4) . ? C25 C26 1.493(5) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.478(5) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 C31 1.481(5) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 C33 1.247(7) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 C36 1.497(5) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 C37 1.507(7) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 C38 1.356(8) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 C39 1.547(12) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 C40 1.187(11) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C40 C41 1.549(12) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C42 C43 1.484(5) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C43 C44 1.491(5) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C44 C45 1.507(5) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C45 C46 1.473(6) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C46 C47 1.497(7) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C47 C48 1.228(7) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? 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 C25 116.7(2) . . ? C22 O2 C30 120.3(2) . . ? C10 O3 C35 119.1(3) . . ? C13 O4 C42 117.8(3) . . ? C26 O5 C27 111.6(3) . . ? C28 O6 C29 112.7(4) . . ? C31 O7 C32 114.7(4) . . ? C33 O8 C34 123.1(6) . . ? O1 C1 C2 123.5(3) . . ? O1 C1 C24 115.9(3) . . ? C2 C1 C24 120.6(3) . . ? C3 C2 C1 119.2(3) . . ? C3 C2 H2A 120.4 . . ? C1 C2 H2A 120.4 . . ? C4 C3 C2 121.3(3) . . ? C4 C3 H3A 119.4 . . ? C2 C3 H3A 119.4 . . ? C3 C4 C5 120.3(3) . . ? C3 C4 H4A 119.9 . . ? C5 C4 H4A 119.9 . . ? C24 C5 C4 119.7(3) . . ? C24 C5 C6 121.3(3) . . ? C4 C5 C6 118.9(3) . . ? C7 C6 C11 120.0(3) . . ? C7 C6 C5 119.4(3) . . ? C11 C6 C5 120.6(3) . . ? C8 C7 C6 120.2(3) . . ? C8 C7 H7A 119.9 . . ? C6 C7 H7A 119.9 . . ? C9 C8 C7 121.2(3) . . ? C9 C8 H8A 119.4 . . ? C7 C8 H8A 119.4 . . ? C8 C9 C10 119.6(3) . . ? C8 C9 H9A 120.2 . . ? C10 C9 H9A 120.2 . . ? O3 C10 C9 124.4(3) . . ? O3 C10 C11 114.7(3) . . ? C9 C10 C11 120.9(3) . . ? C6 C11 C10 118.0(3) . . ? C6 C11 C12 122.3(3) . . ? C10 C11 C12 119.6(3) . . ? C17 C12 C13 119.0(3) . . ? C17 C12 C11 121.1(3) . . ? C13 C12 C11 119.8(3) . . ? O4 C13 C14 123.0(3) . . ? O4 C13 C12 116.7(3) . . ? C14 C13 C12 120.3(3) . . ? C15 C14 C13 119.7(3) . . ? C15 C14 H14A 120.2 . . ? C13 C14 H14A 120.2 . . ? C14 C15 C16 121.2(3) . . ? C14 C15 H15A 119.4 . . ? C16 C15 H15A 119.4 . . ? C15 C16 C17 119.6(3) . . ? C15 C16 H16A 120.2 . . ? C17 C16 H16A 120.2 . . ? C16 C17 C12 120.2(3) . . ? C16 C17 C18 119.1(3) . . ? C12 C17 C18 120.6(3) . . ? C19 C18 C23 120.1(3) . . ? C19 C18 C17 119.0(3) . . ? C23 C18 C17 120.9(3) . . ? C20 C19 C18 119.9(3) . . ? C20 C19 H19A 120.0 . . ? C18 C19 H19A 120.0 . . ? C19 C20 C21 121.0(3) . . ? C19 C20 H20A 119.5 . . ? C21 C20 H20A 119.5 . . ? C22 C21 C20 119.2(3) . . ? C22 C21 H21A 120.4 . . ? C20 C21 H21A 120.4 . . ? O2 C22 C21 123.9(3) . . ? O2 C22 C23 114.6(3) . . ? C21 C22 C23 121.5(3) . . ? C18 C23 C22 118.3(3) . . ? C18 C23 C24 122.9(2) . . ? C22 C23 C24 118.8(3) . . ? C5 C24 C1 118.9(3) . . ? C5 C24 C23 120.7(3) . . ? C1 C24 C23 120.2(3) . . ? O1 C25 C26 109.1(3) . . ? O1 C25 H25A 109.9 . . ? C26 C25 H25A 109.9 . . ? O1 C25 H25B 109.9 . . ? C26 C25 H25B 109.9 . . ? H25A C25 H25B 108.3 . . ? O5 C26 C25 110.7(3) . . ? O5 C26 H26A 109.5 . . ? C25 C26 H26A 109.5 . . ? O5 C26 H26B 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 108.1 . . ? O5 C27 C28 110.6(3) . . ? O5 C27 H27A 109.5 . . ? C28 C27 H27A 109.5 . . ? O5 C27 H27B 109.5 . . ? C28 C27 H27B 109.5 . . ? H27A C27 H27B 108.1 . . ? O6 C28 C27 110.1(4) . . ? O6 C28 H28A 109.6 . . ? C27 C28 H28A 109.6 . . ? O6 C28 H28B 109.6 . . ? C27 C28 H28B 109.6 . . ? H28A C28 H28B 108.2 . . ? O6 C29 H29A 109.5 . . ? O6 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? O6 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? O2 C30 C31 108.0(3) . . ? O2 C30 H30A 110.1 . . ? C31 C30 H30A 110.1 . . ? O2 C30 H30B 110.1 . . ? C31 C30 H30B 110.1 . . ? H30A C30 H30B 108.4 . . ? O7 C31 C30 116.3(4) . . ? O7 C31 H31A 108.2 . . ? C30 C31 H31A 108.2 . . ? O7 C31 H31B 108.2 . . ? C30 C31 H31B 108.2 . . ? H31A C31 H31B 107.4 . . ? C33 C32 O7 122.6(5) . . ? C33 C32 H32A 106.7 . . ? O7 C32 H32A 106.7 . . ? C33 C32 H32B 106.7 . . ? O7 C32 H32B 106.7 . . ? H32A C32 H32B 106.6 . . ? C32 C33 O8 130.4(8) . . ? C32 C33 H33A 104.7 . . ? O8 C33 H33A 104.7 . . ? C32 C33 H33B 104.7 . . ? O8 C33 H33B 104.7 . . ? H33A C33 H33B 105.7 . . ? O8 C34 H34A 109.5 . . ? O8 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? O8 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? O3 C35 C36 108.5(3) . . ? O3 C35 H35A 110.0 . . ? C36 C35 H35A 110.0 . . ? O3 C35 H35B 110.0 . . ? C36 C35 H35B 110.0 . . ? H35A C35 H35B 108.4 . . ? C35 C36 C37 112.5(4) . . ? C35 C36 H36A 109.1 . . ? C37 C36 H36A 109.1 . . ? C35 C36 H36B 109.1 . . ? C37 C36 H36B 109.1 . . ? H36A C36 H36B 107.8 . . ? C38 C37 C36 119.4(7) . . ? C38 C37 H37A 107.5 . . ? C36 C37 H37A 107.5 . . ? C38 C37 H37B 107.5 . . ? C36 C37 H37B 107.5 . . ? H37A C37 H37B 107.0 . . ? C37 C38 C39 117.1(8) . . ? C37 C38 H38A 108.0 . . ? C39 C38 H38A 108.0 . . ? C37 C38 H38B 108.0 . . ? C39 C38 H38B 108.0 . . ? H38A C38 H38B 107.3 . . ? C40 C39 C38 124.8(13) . . ? C40 C39 H39A 106.1 . . ? C38 C39 H39A 106.1 . . ? C40 C39 H39B 106.1 . . ? C38 C39 H39B 106.1 . . ? H39A C39 H39B 106.3 . . ? C39 C40 C41 124.1(14) . . ? C39 C40 H40A 106.3 . . ? C41 C40 H40A 106.3 . . ? C39 C40 H40B 106.3 . . ? C41 C40 H40B 106.3 . . ? H40A C40 H40B 106.4 . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? O4 C42 C43 108.3(3) . . ? O4 C42 H42A 110.0 . . ? C43 C42 H42A 110.0 . . ? O4 C42 H42B 110.0 . . ? C43 C42 H42B 110.0 . . ? H42A C42 H42B 108.4 . . ? C42 C43 C44 115.2(3) . . ? C42 C43 H43A 108.5 . . ? C44 C43 H43A 108.5 . . ? C42 C43 H43B 108.5 . . ? C44 C43 H43B 108.5 . . ? H43A C43 H43B 107.5 . . ? C43 C44 C45 114.5(3) . . ? C43 C44 H44A 108.6 . . ? C45 C44 H44A 108.6 . . ? C43 C44 H44B 108.6 . . ? C45 C44 H44B 108.6 . . ? H44A C44 H44B 107.6 . . ? C46 C45 C44 115.0(4) . . ? C46 C45 H45A 108.5 . . ? C44 C45 H45A 108.5 . . ? C46 C45 H45B 108.5 . . ? C44 C45 H45B 108.5 . . ? H45A C45 H45B 107.5 . . ? C45 C46 C47 115.0(5) . . ? C45 C46 H46A 108.5 . . ? C47 C46 H46A 108.5 . . ? C45 C46 H46B 108.5 . . ? C47 C46 H46B 108.5 . . ? H46A C46 H46B 107.5 . . ? C48 C47 C46 126.6(6) . . ? C48 C47 H47A 105.7 . . ? C46 C47 H47A 105.7 . . ? C48 C47 H47B 105.7 . . ? C46 C47 H47B 105.7 . . ? H47A C47 H47B 106.1 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 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 C25 O1 C1 C2 19.9(4) . . . . ? C25 O1 C1 C24 -160.1(2) . . . . ? O1 C1 C2 C3 179.9(3) . . . . ? C24 C1 C2 C3 -0.1(4) . . . . ? C1 C2 C3 C4 -0.2(5) . . . . ? C2 C3 C4 C5 -0.4(5) . . . . ? C3 C4 C5 C24 1.3(4) . . . . ? C3 C4 C5 C6 176.9(3) . . . . ? C24 C5 C6 C7 113.7(3) . . . . ? C4 C5 C6 C7 -61.8(3) . . . . ? C24 C5 C6 C11 -66.7(3) . . . . ? C4 C5 C6 C11 117.8(3) . . . . ? C11 C6 C7 C8 0.6(4) . . . . ? C5 C6 C7 C8 -179.8(3) . . . . ? C6 C7 C8 C9 -0.4(5) . . . . ? C7 C8 C9 C10 0.0(5) . . . . ? C35 O3 C10 C9 1.6(4) . . . . ? C35 O3 C10 C11 -179.4(3) . . . . ? C8 C9 C10 O3 179.2(3) . . . . ? C8 C9 C10 C11 0.3(5) . . . . ? C7 C6 C11 C10 -0.4(4) . . . . ? C5 C6 C11 C10 -179.9(2) . . . . ? C7 C6 C11 C12 179.9(3) . . . . ? C5 C6 C11 C12 0.3(4) . . . . ? O3 C10 C11 C6 -179.1(2) . . . . ? C9 C10 C11 C6 -0.1(4) . . . . ? O3 C10 C11 C12 0.6(4) . . . . ? C9 C10 C11 C12 179.7(3) . . . . ? C6 C11 C12 C17 70.7(4) . . . . ? C10 C11 C12 C17 -109.0(3) . . . . ? C6 C11 C12 C13 -113.8(3) . . . . ? C10 C11 C12 C13 66.5(4) . . . . ? C42 O4 C13 C14 15.8(4) . . . . ? C42 O4 C13 C12 -164.9(3) . . . . ? C17 C12 C13 O4 -178.3(3) . . . . ? C11 C12 C13 O4 6.1(4) . . . . ? C17 C12 C13 C14 1.1(4) . . . . ? C11 C12 C13 C14 -174.5(3) . . . . ? O4 C13 C14 C15 179.0(3) . . . . ? C12 C13 C14 C15 -0.3(5) . . . . ? C13 C14 C15 C16 -0.2(5) . . . . ? C14 C15 C16 C17 0.0(5) . . . . ? C15 C16 C17 C12 0.7(5) . . . . ? C15 C16 C17 C18 178.6(3) . . . . ? C13 C12 C17 C16 -1.3(4) . . . . ? C11 C12 C17 C16 174.3(3) . . . . ? C13 C12 C17 C18 -179.1(3) . . . . ? C11 C12 C17 C18 -3.5(4) . . . . ? C16 C17 C18 C19 -63.0(4) . . . . ? C12 C17 C18 C19 114.8(3) . . . . ? C16 C17 C18 C23 116.0(3) . . . . ? C12 C17 C18 C23 -66.2(4) . . . . ? C23 C18 C19 C20 -0.4(4) . . . . ? C17 C18 C19 C20 178.6(3) . . . . ? C18 C19 C20 C21 0.8(5) . . . . ? C19 C20 C21 C22 -0.2(5) . . . . ? C30 O2 C22 C21 1.0(5) . . . . ? C30 O2 C22 C23 -179.6(3) . . . . ? C20 C21 C22 O2 178.5(3) . . . . ? C20 C21 C22 C23 -0.8(5) . . . . ? C19 C18 C23 C22 -0.6(4) . . . . ? C17 C18 C23 C22 -179.5(3) . . . . ? C19 C18 C23 C24 179.8(3) . . . . ? C17 C18 C23 C24 0.9(4) . . . . ? O2 C22 C23 C18 -178.2(3) . . . . ? C21 C22 C23 C18 1.2(4) . . . . ? O2 C22 C23 C24 1.5(4) . . . . ? C21 C22 C23 C24 -179.2(3) . . . . ? C4 C5 C24 C1 -1.5(4) . . . . ? C6 C5 C24 C1 -177.0(2) . . . . ? C4 C5 C24 C23 173.5(2) . . . . ? C6 C5 C24 C23 -2.0(4) . . . . ? O1 C1 C24 C5 -179.1(2) . . . . ? C2 C1 C24 C5 0.9(4) . . . . ? O1 C1 C24 C23 5.9(4) . . . . ? C2 C1 C24 C23 -174.1(3) . . . . ? C18 C23 C24 C5 69.5(4) . . . . ? C22 C23 C24 C5 -110.1(3) . . . . ? C18 C23 C24 C1 -115.5(3) . . . . ? C22 C23 C24 C1 64.9(4) . . . . ? C1 O1 C25 C26 171.1(3) . . . . ? C27 O5 C26 C25 -176.2(3) . . . . ? O1 C25 C26 O5 -67.5(4) . . . . ? C26 O5 C27 C28 180.0(3) . . . . ? C29 O6 C28 C27 -178.3(4) . . . . ? O5 C27 C28 O6 -73.5(4) . . . . ? C22 O2 C30 C31 175.1(3) . . . . ? C32 O7 C31 C30 -85.1(6) . . . . ? O2 C30 C31 O7 64.7(5) . . . . ? C31 O7 C32 C33 -148.3(10) . . . . ? O7 C32 C33 O8 35(2) . . . . ? C34 O8 C33 C32 168.5(11) . . . . ? C10 O3 C35 C36 177.3(3) . . . . ? O3 C35 C36 C37 69.3(5) . . . . ? C35 C36 C37 C38 -85.8(7) . . . . ? C36 C37 C38 C39 179.5(6) . . . . ? C37 C38 C39 C40 173.6(13) . . . . ? C38 C39 C40 C41 -175.9(9) . . . . ? C13 O4 C42 C43 175.0(3) . . . . ? O4 C42 C43 C44 -62.0(5) . . . . ? C42 C43 C44 C45 178.8(4) . . . . ? C43 C44 C45 C46 -175.8(5) . . . . ? C44 C45 C46 C47 174.3(6) . . . . ? C45 C46 C47 C48 -144.9(11) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.298 _refine_diff_density_min -0.236 _refine_diff_density_rms 0.038