Electronic Supplementary Material for CrystEngComm This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Colin Raston' _publ_contact_author_address ; Chemistry The University of Western Australia 35 stirling HWY Crawley Perth Western Australia 6009 AUSTRALIA ; _publ_contact_author_email CLRASTON@CHEM.UWA.EDU.AU _publ_section_title ; Variable temperature Hirshfeld surface analysis of interdigitated calix[6]arene bearing O-alkyl C18 linear chains ; loop_ _publ_author_name 'Colin Raston' 'Thomas E. Clark' 'Mohamed Makha' 'Joshua J. McKinnon' 'Alexandre N. Sobolev' ; M.A.Spackman ; data_100K _database_code_depnum_ccdc_archive 'CCDC 631019' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C150 H252 O6' _chemical_formula_sum 'C150 H252 O6' _chemical_formula_weight 2151.52 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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.148(1) _cell_length_b 12.386(2) _cell_length_c 22.901(4) _cell_angle_alpha 87.67(1) _cell_angle_beta 87.14(1) _cell_angle_gamma 83.88(1) _cell_volume 3419.7(9) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 111 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 25.0 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.045 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1200 _exptl_absorpt_coefficient_mu 0.061 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9850 _exptl_absorpt_correction_T_max 0.9970 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur-S, Sapphire CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0009 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 46146 _diffrn_reflns_av_R_equivalents 0.1292 _diffrn_reflns_av_sigmaI/netI 0.3292 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 25.00 _reflns_number_total 11565 _reflns_number_gt 3435 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET) (compiled Mar 23 2006,23:39:28) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _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^)+(0.0150P)^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_number_reflns 11565 _refine_ls_number_parameters 703 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.2866 _refine_ls_R_factor_gt 0.0700 _refine_ls_wR_factor_ref 0.0936 _refine_ls_wR_factor_gt 0.0608 _refine_ls_goodness_of_fit_ref 0.820 _refine_ls_restrained_S_all 0.822 _refine_ls_shift/su_max 0.001 _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 -0.0971(2) -0.3065(2) 0.13066(12) 0.0233(7) Uani 1 1 d . . . C11 C -0.0581(3) -0.3354(3) 0.07411(19) 0.0210(12) Uani 1 1 d . . . C12 C 0.0540(3) -0.3646(3) 0.06288(18) 0.0238(12) Uani 1 1 d . . . C13 C 0.0897(3) -0.3829(3) 0.00496(19) 0.0277(12) Uani 1 1 d . . . H13 H 0.1662 -0.4028 -0.0039 0.033 Uiso 1 1 calc R . . C14 C 0.0172(4) -0.3729(3) -0.03955(19) 0.0292(13) Uani 1 1 d . . . H14 H 0.0437 -0.3857 -0.0787 0.035 Uiso 1 1 calc R . . C15 C -0.0952(4) -0.3439(3) -0.02714(19) 0.0289(13) Uani 1 1 d . . . H15 H -0.1455 -0.3373 -0.0579 0.035 Uiso 1 1 calc R . . C16 C -0.1341(3) -0.3246(3) 0.0301(2) 0.0218(12) Uani 1 1 d . . . C101 C -0.1103(3) -0.3964(3) 0.17100(17) 0.0270(13) Uani 1 1 d . . . H10A H -0.0373 -0.4294 0.1839 0.032 Uiso 1 1 calc R . . H10B H -0.1474 -0.4527 0.1525 0.032 Uiso 1 1 calc R . . C102 C -0.1810(3) -0.3503(3) 0.22265(16) 0.0227(12) Uani 1 1 d . . . H10C H -0.1913 -0.4103 0.2517 0.027 Uiso 1 1 calc R . . H10D H -0.2551 -0.3229 0.2087 0.027 Uiso 1 1 calc R . . C103 C -0.1349(3) -0.2584(3) 0.25371(17) 0.0293(14) Uani 1 1 d . . . H10E H -0.0608 -0.2840 0.2681 0.035 Uiso 1 1 calc R . . H10F H -0.1271 -0.1961 0.2259 0.035 Uiso 1 1 calc R . . C104 C -0.2130(3) -0.2232(3) 0.30454(17) 0.0335(14) Uani 1 1 d . . . H10G H -0.2174 -0.2858 0.3326 0.040 Uiso 1 1 calc R . . H10H H -0.2880 -0.2036 0.2897 0.040 Uiso 1 1 calc R . . C105 C -0.1803(3) -0.1270(3) 0.33740(18) 0.0300(14) Uani 1 1 d . . . H10I H -0.1061 -0.1465 0.3532 0.036 Uiso 1 1 calc R . . H10J H -0.1754 -0.0641 0.3096 0.036 Uiso 1 1 calc R . . C106 C -0.2622(3) -0.0946(3) 0.38713(17) 0.0311(14) Uani 1 1 d . . . H10K H -0.2641 -0.1570 0.4155 0.037 Uiso 1 1 calc R . . H10L H -0.3369 -0.0796 0.3713 0.037 Uiso 1 1 calc R . . C107 C -0.2373(3) 0.0044(3) 0.41968(18) 0.0325(14) Uani 1 1 d . . . H10M H -0.2357 0.0674 0.3917 0.039 Uiso 1 1 calc R . . H10N H -0.1632 -0.0101 0.4362 0.039 Uiso 1 1 calc R . . C108 C -0.3236(3) 0.0327(3) 0.46913(18) 0.0317(14) Uani 1 1 d . . . H10O H -0.3978 0.0450 0.4525 0.038 Uiso 1 1 calc R . . H10P H -0.3239 -0.0301 0.4972 0.038 Uiso 1 1 calc R . . C109 C -0.3038(3) 0.1326(3) 0.50202(18) 0.0321(14) Uani 1 1 d . . . H10Q H -0.2299 0.1201 0.5190 0.038 Uiso 1 1 calc R . . H10R H -0.3029 0.1954 0.4739 0.038 Uiso 1 1 calc R . . C110 C -0.3904(3) 0.1605(3) 0.55068(18) 0.0329(14) Uani 1 1 d . . . H11A H -0.3920 0.0971 0.5783 0.039 Uiso 1 1 calc R . . H11B H -0.4640 0.1737 0.5335 0.039 Uiso 1 1 calc R . . C111 C -0.3711(3) 0.2591(3) 0.58456(18) 0.0348(14) Uani 1 1 d . . . H11C H -0.2986 0.2454 0.6029 0.042 Uiso 1 1 calc R . . H11D H -0.3678 0.3224 0.5570 0.042 Uiso 1 1 calc R . . C112 C -0.4608(3) 0.2865(3) 0.63176(18) 0.0321(14) Uani 1 1 d . . . H11E H -0.4672 0.2215 0.6579 0.038 Uiso 1 1 calc R . . H11F H -0.5325 0.3044 0.6131 0.038 Uiso 1 1 calc R . . C113 C -0.4392(3) 0.3813(3) 0.66860(18) 0.0350(14) Uani 1 1 d . . . H11G H -0.3659 0.3650 0.6859 0.042 Uiso 1 1 calc R . . H11H H -0.4364 0.4472 0.6428 0.042 Uiso 1 1 calc R . . C114 C -0.5272(3) 0.4048(3) 0.71777(18) 0.0345(14) Uani 1 1 d . . . H11I H -0.6000 0.4225 0.7002 0.041 Uiso 1 1 calc R . . H11J H -0.5312 0.3380 0.7427 0.041 Uiso 1 1 calc R . . C115 C -0.5072(3) 0.4972(3) 0.75652(18) 0.0326(14) Uani 1 1 d . . . H11K H -0.4344 0.4801 0.7742 0.039 Uiso 1 1 calc R . . H11L H -0.5041 0.5646 0.7320 0.039 Uiso 1 1 calc R . . C116 C -0.5960(3) 0.5171(3) 0.80483(19) 0.0367(15) Uani 1 1 d . . . H11M H -0.5979 0.4497 0.8295 0.044 Uiso 1 1 calc R . . H11N H -0.6687 0.5320 0.7868 0.044 Uiso 1 1 calc R . . C117 C -0.5811(3) 0.6100(3) 0.84403(18) 0.0394(15) Uani 1 1 d . . . H11O H -0.5796 0.6777 0.8196 0.047 Uiso 1 1 calc R . . H11P H -0.5085 0.5953 0.8622 0.047 Uiso 1 1 calc R . . C118 C -0.6715(3) 0.6281(3) 0.89234(18) 0.0472(16) Uani 1 1 d . . . H11Q H -0.6562 0.6885 0.9160 0.071 Uiso 1 1 calc R . . H11R H -0.6729 0.5620 0.9173 0.071 Uiso 1 1 calc R . . H11S H -0.7435 0.6454 0.8748 0.071 Uiso 1 1 calc R . . C1 C 0.1357(3) -0.3763(3) 0.11105(17) 0.0269(12) Uani 1 1 d . . . H1A H 0.1493 -0.4538 0.1236 0.032 Uiso 1 1 calc R . . H1B H 0.1034 -0.3354 0.1452 0.032 Uiso 1 1 calc R . . O2 O 0.1596(2) -0.1546(2) 0.10575(11) 0.0263(8) Uani 1 1 d . . . C21 C 0.2513(4) -0.2233(4) 0.08726(19) 0.0259(12) Uani 1 1 d . . . C22 C 0.3503(3) -0.1815(3) 0.06980(18) 0.0228(12) Uani 1 1 d . . . C23 C 0.4416(4) -0.2532(4) 0.05634(19) 0.0347(13) Uani 1 1 d . . . H23 H 0.5096 -0.2256 0.0446 0.042 Uiso 1 1 calc R . . C24 C 0.4371(3) -0.3648(3) 0.05942(19) 0.0381(15) Uani 1 1 d . . . H24 H 0.5010 -0.4128 0.0495 0.046 Uiso 1 1 calc R . . C25 C 0.3392(4) -0.4052(3) 0.07695(18) 0.0300(13) Uani 1 1 d . . . H25 H 0.3354 -0.4815 0.0793 0.036 Uiso 1 1 calc R . . C26 C 0.2455(3) -0.3343(4) 0.09133(19) 0.0253(12) Uani 1 1 d . . . C201 C 0.0938(3) -0.0964(3) 0.06057(18) 0.0266(13) Uani 1 1 d . . . H20A H 0.0707 -0.1479 0.0328 0.032 Uiso 1 1 calc R . . H20B H 0.1375 -0.0438 0.0386 0.032 Uiso 1 1 calc R . . C202 C -0.0066(3) -0.0376(3) 0.09159(17) 0.0236(12) Uani 1 1 d . . . H20C H -0.0428 -0.0905 0.1176 0.028 Uiso 1 1 calc R . . H20D H -0.0601 -0.0093 0.0620 0.028 Uiso 1 1 calc R . . C203 C 0.0191(3) 0.0566(3) 0.12799(18) 0.0293(14) Uani 1 1 d . . . H20E H 0.0426 0.1157 0.1014 0.035 Uiso 1 1 calc R . . H20F H 0.0816 0.0315 0.1530 0.035 Uiso 1 1 calc R . . C204 C -0.0799(3) 0.1016(3) 0.16676(18) 0.0318(14) Uani 1 1 d . . . H20G H -0.1419 0.1275 0.1415 0.038 Uiso 1 1 calc R . . H20H H -0.1042 0.0419 0.1927 0.038 Uiso 1 1 calc R . . C205 C -0.0566(3) 0.1946(3) 0.20452(18) 0.0327(14) Uani 1 1 d . . . H20I H 0.0128 0.1736 0.2250 0.039 Uiso 1 1 calc R . . H20J H -0.0455 0.2594 0.1790 0.039 Uiso 1 1 calc R . . C206 C -0.1505(3) 0.2238(3) 0.24964(18) 0.0323(14) Uani 1 1 d . . . H20K H -0.2198 0.2439 0.2289 0.039 Uiso 1 1 calc R . . H20L H -0.1613 0.1587 0.2750 0.039 Uiso 1 1 calc R . . C207 C -0.1310(3) 0.3168(3) 0.28814(18) 0.0330(14) Uani 1 1 d . . . H20M H -0.0601 0.2980 0.3075 0.040 Uiso 1 1 calc R . . H20N H -0.1234 0.3827 0.2629 0.040 Uiso 1 1 calc R . . C208 C -0.2221(3) 0.3427(3) 0.33454(18) 0.0355(15) Uani 1 1 d . . . H20O H -0.2304 0.2765 0.3594 0.043 Uiso 1 1 calc R . . H20P H -0.2927 0.3626 0.3151 0.043 Uiso 1 1 calc R . . C209 C -0.2014(3) 0.4353(3) 0.37388(17) 0.0309(14) Uani 1 1 d . . . H20Q H -0.1304 0.4156 0.3930 0.037 Uiso 1 1 calc R . . H20R H -0.1937 0.5015 0.3490 0.037 Uiso 1 1 calc R . . C210 C -0.2912(3) 0.4613(3) 0.42062(18) 0.0311(14) Uani 1 1 d . . . H21A H -0.2961 0.3964 0.4470 0.037 Uiso 1 1 calc R . . H21B H -0.3631 0.4771 0.4018 0.037 Uiso 1 1 calc R . . C211 C -0.2724(3) 0.5573(3) 0.45701(18) 0.0311(14) Uani 1 1 d . . . H21C H -0.2002 0.5415 0.4754 0.037 Uiso 1 1 calc R . . H21D H -0.2676 0.6220 0.4305 0.037 Uiso 1 1 calc R . . C212 C -0.3613(3) 0.5849(3) 0.50455(18) 0.0318(14) Uani 1 1 d . . . H21E H -0.3643 0.5214 0.5321 0.038 Uiso 1 1 calc R . . H21F H -0.4340 0.5984 0.4864 0.038 Uiso 1 1 calc R . . C213 C -0.3429(3) 0.6834(3) 0.53884(19) 0.0333(14) Uani 1 1 d . . . H21G H -0.3398 0.7468 0.5113 0.040 Uiso 1 1 calc R . . H21H H -0.2701 0.6698 0.5569 0.040 Uiso 1 1 calc R . . C214 C -0.4316(3) 0.7116(3) 0.58652(18) 0.0315(14) Uani 1 1 d . . . H21I H -0.5045 0.7245 0.5686 0.038 Uiso 1 1 calc R . . H21J H -0.4341 0.6486 0.6144 0.038 Uiso 1 1 calc R . . C215 C -0.4130(3) 0.8107(3) 0.62002(18) 0.0324(14) Uani 1 1 d . . . H21K H -0.4094 0.8734 0.5920 0.039 Uiso 1 1 calc R . . H21L H -0.3405 0.7973 0.6384 0.039 Uiso 1 1 calc R . . C216 C -0.5028(3) 0.8401(3) 0.66740(18) 0.0343(14) Uani 1 1 d . . . H21M H -0.5752 0.8548 0.6490 0.041 Uiso 1 1 calc R . . H21N H -0.5072 0.7771 0.6952 0.041 Uiso 1 1 calc R . . C217 C -0.4819(3) 0.9385(3) 0.70103(18) 0.0364(14) Uani 1 1 d . . . H21O H -0.4779 1.0015 0.6733 0.044 Uiso 1 1 calc R . . H21P H -0.4093 0.9240 0.7192 0.044 Uiso 1 1 calc R . . C218 C -0.5716(3) 0.9678(3) 0.74885(18) 0.0445(15) Uani 1 1 d . . . H21Q H -0.5538 1.0316 0.7690 0.067 Uiso 1 1 calc R . . H21R H -0.5749 0.9064 0.7771 0.067 Uiso 1 1 calc R . . H21S H -0.6435 0.9840 0.7311 0.067 Uiso 1 1 calc R . . C2 C 0.3594(3) -0.0609(3) 0.06792(18) 0.0327(13) Uani 1 1 d . . . H2A H 0.4350 -0.0494 0.0788 0.039 Uiso 1 1 calc R . . H2B H 0.3069 -0.0275 0.0981 0.039 Uiso 1 1 calc R . . O3 O 0.2891(2) 0.1653(2) 0.05995(12) 0.0261(8) Uani 1 1 d . . . C31 C 0.3060(3) 0.1112(4) 0.0075(2) 0.0216(12) Uani 1 1 d . . . C32 C 0.2859(3) 0.1700(4) -0.0439(2) 0.0219(12) Uani 1 1 d . . . C33 C 0.2941(3) 0.1146(4) -0.09576(18) 0.0231(12) Uani 1 1 d . . . H33 H 0.2805 0.1533 -0.1318 0.028 Uiso 1 1 calc R . . C34 C 0.3222(3) 0.0028(4) -0.09512(19) 0.0260(12) Uani 1 1 d . . . H34 H 0.3271 -0.0347 -0.1307 0.031 Uiso 1 1 calc R . . C35 C 0.3430(3) -0.0538(3) -0.04296(19) 0.0255(12) Uani 1 1 d . . . H35 H 0.3618 -0.1303 -0.0432 0.031 Uiso 1 1 calc R . . C36 C 0.3371(3) -0.0014(4) 0.0103(2) 0.0233(12) Uani 1 1 d . . . C301 C 0.3879(3) 0.1855(3) 0.08738(17) 0.0251(12) Uani 1 1 d . . . H30A H 0.4138 0.2544 0.0714 0.030 Uiso 1 1 calc R . . H30B H 0.4472 0.1259 0.0797 0.030 Uiso 1 1 calc R . . C302 C 0.3619(3) 0.1928(3) 0.15266(17) 0.0296(13) Uani 1 1 d . . . H30C H 0.3357 0.1235 0.1678 0.035 Uiso 1 1 calc R . . H30D H 0.4308 0.2023 0.1723 0.035 Uiso 1 1 calc R . . C303 C 0.2746(3) 0.2857(3) 0.16801(18) 0.0270(13) Uani 1 1 d . . . H30E H 0.2027 0.2708 0.1533 0.032 Uiso 1 1 calc R . . H30F H 0.2956 0.3536 0.1482 0.032 Uiso 1 1 calc R . . C304 C 0.2610(3) 0.3020(3) 0.23390(18) 0.0333(14) Uani 1 1 d . . . H30G H 0.2313 0.2375 0.2531 0.040 Uiso 1 1 calc R . . H30H H 0.3347 0.3078 0.2494 0.040 Uiso 1 1 calc R . . C305 C 0.1847(3) 0.4020(3) 0.24918(18) 0.0296(14) Uani 1 1 d . . . H30I H 0.1095 0.3936 0.2365 0.036 Uiso 1 1 calc R . . H30J H 0.2111 0.4658 0.2275 0.036 Uiso 1 1 calc R . . C306 C 0.1786(3) 0.4225(3) 0.31448(18) 0.0324(14) Uani 1 1 d . . . H30K H 0.1492 0.3598 0.3358 0.039 Uiso 1 1 calc R . . H30L H 0.2545 0.4269 0.3274 0.039 Uiso 1 1 calc R . . C307 C 0.1066(4) 0.5255(3) 0.33096(19) 0.0345(15) Uani 1 1 d . . . H30M H 0.1327 0.5876 0.3076 0.041 Uiso 1 1 calc R . . H30N H 0.0294 0.5189 0.3207 0.041 Uiso 1 1 calc R . . C308 C 0.1074(3) 0.5493(3) 0.39514(19) 0.0326(15) Uani 1 1 d . . . H30O H 0.1849 0.5540 0.4055 0.039 Uiso 1 1 calc R . . H30P H 0.0799 0.4877 0.4184 0.039 Uiso 1 1 calc R . . C309 C 0.0379(4) 0.6532(3) 0.41251(19) 0.0351(15) Uani 1 1 d . . . H30Q H 0.0645 0.7150 0.3890 0.042 Uiso 1 1 calc R . . H30R H -0.0399 0.6483 0.4030 0.042 Uiso 1 1 calc R . . C310 C 0.0415(3) 0.6762(3) 0.47683(19) 0.0300(14) Uani 1 1 d . . . H31A H 0.1195 0.6809 0.4863 0.036 Uiso 1 1 calc R . . H31B H 0.0150 0.6143 0.5002 0.036 Uiso 1 1 calc R . . C311 C -0.0278(3) 0.7801(3) 0.49489(19) 0.0323(14) Uani 1 1 d . . . H31C H -0.1059 0.7751 0.4858 0.039 Uiso 1 1 calc R . . H31D H -0.0018 0.8420 0.4713 0.039 Uiso 1 1 calc R . . C312 C -0.0230(3) 0.8033(3) 0.55944(19) 0.0354(15) Uani 1 1 d . . . H31E H -0.0486 0.7411 0.5830 0.043 Uiso 1 1 calc R . . H31F H 0.0552 0.8083 0.5684 0.043 Uiso 1 1 calc R . . C313 C -0.0915(3) 0.9060(3) 0.57815(19) 0.0317(14) Uani 1 1 d . . . H31G H -0.1702 0.9002 0.5706 0.038 Uiso 1 1 calc R . . H31H H -0.0675 0.9680 0.5540 0.038 Uiso 1 1 calc R . . C314 C -0.0826(3) 0.9289(3) 0.64220(19) 0.0352(15) Uani 1 1 d . . . H31I H -0.0038 0.9341 0.6497 0.042 Uiso 1 1 calc R . . H31J H -0.1067 0.8667 0.6662 0.042 Uiso 1 1 calc R . . C315 C -0.1508(3) 1.0326(3) 0.66218(19) 0.0359(14) Uani 1 1 d . . . H31K H -0.1334 1.0940 0.6355 0.043 Uiso 1 1 calc R . . H31L H -0.2306 1.0242 0.6597 0.043 Uiso 1 1 calc R . . C316 C -0.1285(3) 1.0589(3) 0.7242(2) 0.0567(17) Uani 1 1 d D . . H31M H -0.0477 1.0614 0.7269 0.068 Uiso 1 1 calc R . . H31N H -0.1500 0.9988 0.7507 0.068 Uiso 1 1 calc R . . C317 C -0.1877(3) 1.1648(3) 0.7462(2) 0.0515(16) Uani 1 1 d D . . H31O H -0.1844 1.2223 0.7150 0.062 Uiso 1 1 calc R . . H31P H -0.1494 1.1873 0.7802 0.062 Uiso 1 1 calc R . . C318 C -0.3089(3) 1.1531(3) 0.76435(19) 0.0698(18) Uani 1 1 d D . . H31Q H -0.3447 1.2225 0.7784 0.105 Uiso 1 1 calc R . . H31R H -0.3123 1.0971 0.7957 0.105 Uiso 1 1 calc R . . H31S H -0.3473 1.1321 0.7306 0.105 Uiso 1 1 calc R . . C3 C 0.2549(3) 0.2917(3) -0.04401(18) 0.0259(12) Uani 1 1 d . . . H3A H 0.2990 0.3231 -0.0150 0.031 Uiso 1 1 calc R . . H3B H 0.2751 0.3231 -0.0830 0.031 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 0.0267(19) 0.0225(18) 0.020(2) -0.0020(16) 0.0039(15) -0.0028(15) C11 0.014(3) 0.021(3) 0.030(3) -0.006(3) 0.001(2) -0.009(3) C12 0.022(3) 0.030(3) 0.021(3) 0.014(3) -0.012(2) -0.009(3) C13 0.023(3) 0.030(3) 0.028(3) 0.011(3) -0.002(3) -0.001(2) C14 0.037(3) 0.034(3) 0.015(3) 0.001(3) 0.007(3) -0.001(3) C15 0.032(3) 0.024(3) 0.030(3) -0.004(3) -0.004(3) 0.003(3) C16 0.012(3) 0.019(3) 0.035(3) 0.000(3) -0.001(2) -0.004(2) C101 0.035(3) 0.029(3) 0.018(3) 0.007(3) -0.003(2) -0.011(3) C102 0.023(3) 0.030(3) 0.013(3) 0.003(2) 0.010(2) 0.001(3) C103 0.030(3) 0.040(4) 0.020(3) 0.002(3) -0.008(3) -0.011(3) C104 0.035(3) 0.037(4) 0.029(4) -0.001(3) -0.003(3) -0.006(3) C105 0.029(3) 0.026(3) 0.035(4) 0.001(3) -0.006(3) -0.001(3) C106 0.040(4) 0.027(3) 0.024(3) 0.002(3) -0.002(3) 0.006(3) C107 0.039(3) 0.029(3) 0.028(4) -0.002(3) 0.002(3) 0.003(3) C108 0.042(4) 0.025(3) 0.028(4) 0.001(3) -0.003(3) -0.001(3) C109 0.045(4) 0.023(3) 0.026(4) 0.003(3) 0.000(3) 0.004(3) C110 0.038(4) 0.035(4) 0.025(3) 0.003(3) 0.002(3) -0.002(3) C111 0.045(4) 0.025(3) 0.032(4) -0.003(3) 0.003(3) 0.004(3) C112 0.038(3) 0.029(3) 0.029(4) -0.004(3) 0.003(3) -0.006(3) C113 0.042(4) 0.033(4) 0.029(4) -0.001(3) 0.005(3) -0.001(3) C114 0.040(4) 0.036(4) 0.027(4) -0.003(3) 0.001(3) -0.004(3) C115 0.030(3) 0.029(3) 0.038(4) 0.000(3) 0.002(3) -0.002(3) C116 0.039(3) 0.039(4) 0.034(4) -0.006(3) 0.002(3) -0.010(3) C117 0.047(4) 0.033(3) 0.040(4) -0.013(3) 0.000(3) -0.006(3) C118 0.047(4) 0.048(4) 0.045(4) -0.014(3) 0.012(3) 0.000(3) C1 0.024(3) 0.021(3) 0.034(3) 0.003(2) 0.004(2) 0.004(2) O2 0.031(2) 0.026(2) 0.019(2) 0.0033(16) -0.0004(16) 0.0077(17) C21 0.016(3) 0.020(3) 0.041(4) -0.011(3) -0.004(2) 0.008(3) C22 0.014(3) 0.019(3) 0.035(3) 0.002(2) -0.005(2) 0.004(3) C23 0.024(3) 0.030(3) 0.050(4) 0.010(3) 0.000(3) -0.008(3) C24 0.016(3) 0.029(3) 0.068(4) 0.000(3) 0.001(3) 0.003(3) C25 0.030(3) 0.016(3) 0.043(4) 0.003(3) -0.001(3) 0.003(3) C26 0.014(3) 0.024(3) 0.038(3) -0.003(3) -0.004(2) -0.004(3) C201 0.025(3) 0.026(3) 0.029(3) 0.011(3) -0.007(3) -0.007(3) C202 0.020(3) 0.029(3) 0.021(3) -0.004(3) -0.002(2) 0.006(3) C203 0.028(3) 0.030(3) 0.031(3) -0.005(3) -0.001(3) -0.006(3) C204 0.033(3) 0.027(3) 0.034(4) -0.006(3) 0.001(3) 0.003(3) C205 0.037(3) 0.027(3) 0.034(4) -0.010(3) 0.000(3) 0.001(3) C206 0.042(4) 0.024(3) 0.032(4) -0.007(3) -0.001(3) -0.002(3) C207 0.035(3) 0.029(3) 0.035(4) -0.004(3) -0.002(3) -0.001(3) C208 0.043(4) 0.034(4) 0.030(4) 0.002(3) -0.004(3) -0.005(3) C209 0.036(3) 0.032(4) 0.025(3) 0.001(3) -0.005(3) -0.002(3) C210 0.029(3) 0.031(4) 0.031(4) -0.004(3) 0.001(3) 0.006(3) C211 0.036(3) 0.029(3) 0.028(4) -0.005(3) -0.001(3) -0.002(3) C212 0.042(4) 0.026(3) 0.027(4) 0.000(3) 0.002(3) -0.005(3) C213 0.042(4) 0.026(3) 0.032(4) -0.003(3) 0.000(3) 0.000(3) C214 0.037(3) 0.027(3) 0.030(4) -0.002(3) 0.003(3) 0.003(3) C215 0.040(4) 0.027(3) 0.029(4) -0.002(3) 0.001(3) 0.000(3) C216 0.044(4) 0.030(4) 0.028(4) -0.003(3) 0.002(3) 0.000(3) C217 0.034(3) 0.039(4) 0.033(4) -0.006(3) 0.004(3) 0.013(3) C218 0.050(4) 0.043(4) 0.036(4) -0.001(3) 0.000(3) 0.017(3) C2 0.032(3) 0.026(3) 0.042(4) 0.003(3) -0.002(3) -0.014(3) O3 0.0192(19) 0.035(2) 0.025(2) -0.0057(17) -0.0003(16) -0.0069(17) C31 0.009(3) 0.031(3) 0.025(3) -0.011(3) 0.006(2) -0.005(3) C32 0.008(3) 0.029(3) 0.029(3) -0.002(3) 0.003(2) -0.004(2) C33 0.019(3) 0.030(3) 0.020(3) -0.004(3) -0.002(2) 0.000(3) C34 0.017(3) 0.037(3) 0.025(3) -0.010(3) 0.005(2) -0.005(3) C35 0.024(3) 0.013(3) 0.039(3) -0.006(3) 0.002(3) 0.002(2) C36 0.015(3) 0.023(3) 0.033(3) -0.002(3) 0.004(2) -0.005(3) C301 0.019(3) 0.019(3) 0.037(3) -0.006(3) -0.004(2) 0.004(2) C302 0.030(3) 0.035(3) 0.025(3) 0.000(3) -0.006(2) -0.008(3) C303 0.019(3) 0.027(3) 0.035(4) -0.009(3) -0.005(2) 0.000(3) C304 0.035(3) 0.036(4) 0.029(4) -0.005(3) -0.003(3) -0.004(3) C305 0.038(3) 0.035(4) 0.018(3) 0.000(3) -0.007(3) -0.008(3) C306 0.039(3) 0.037(4) 0.022(3) -0.007(3) -0.002(3) -0.007(3) C307 0.039(4) 0.030(4) 0.035(4) -0.003(3) 0.000(3) -0.004(3) C308 0.034(3) 0.026(4) 0.037(4) -0.004(3) 0.003(3) -0.003(3) C309 0.039(3) 0.032(4) 0.034(4) 0.003(3) 0.001(3) -0.004(3) C310 0.034(3) 0.026(4) 0.029(4) -0.001(3) 0.002(3) -0.001(3) C311 0.030(3) 0.030(4) 0.036(4) -0.003(3) 0.003(3) -0.002(3) C312 0.039(4) 0.032(4) 0.034(4) -0.003(3) 0.008(3) -0.004(3) C313 0.034(3) 0.031(4) 0.028(4) -0.001(3) 0.003(3) 0.002(3) C314 0.044(4) 0.032(4) 0.029(4) 0.004(3) 0.003(3) -0.005(3) C315 0.044(4) 0.034(4) 0.030(4) -0.008(3) -0.010(3) 0.003(3) C316 0.069(4) 0.048(4) 0.050(4) -0.027(3) -0.003(3) 0.017(3) C317 0.044(4) 0.084(5) 0.026(4) -0.004(3) -0.003(3) -0.002(4) C318 0.079(5) 0.068(4) 0.057(5) -0.002(3) -0.005(4) 0.013(4) C3 0.032(3) 0.026(3) 0.020(3) 0.001(2) -0.003(2) -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 C11 1.403(4) . ? O1 C101 1.434(4) . ? C11 C12 1.385(5) . ? C11 C16 1.394(5) . ? C12 C13 1.395(5) . ? C12 C1 1.513(5) . ? C13 C14 1.373(5) . ? C13 H13 0.9500 . ? C14 C15 1.393(5) . ? C14 H14 0.9500 . ? C15 C16 1.392(5) . ? C15 H15 0.9500 . ? C16 C3 1.502(5) 2 ? C101 C102 1.521(5) . ? C101 H10A 0.9900 . ? C101 H10B 0.9900 . ? C102 C103 1.535(4) . ? C102 H10C 0.9900 . ? C102 H10D 0.9900 . ? C103 C104 1.513(5) . ? C103 H10E 0.9900 . ? C103 H10F 0.9900 . ? C104 C105 1.533(4) . ? C104 H10G 0.9900 . ? C104 H10H 0.9900 . ? C105 C106 1.512(5) . ? C105 H10I 0.9900 . ? C105 H10J 0.9900 . ? C106 C107 1.526(4) . ? C106 H10K 0.9900 . ? C106 H10L 0.9900 . ? C107 C108 1.529(5) . ? C107 H10M 0.9900 . ? C107 H10N 0.9900 . ? C108 C109 1.520(5) . ? C108 H10O 0.9900 . ? C108 H10P 0.9900 . ? C109 C110 1.519(5) . ? C109 H10Q 0.9900 . ? C109 H10R 0.9900 . ? C110 C111 1.518(4) . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? C111 C112 1.518(5) . ? C111 H11C 0.9900 . ? C111 H11D 0.9900 . ? C112 C113 1.526(4) . ? C112 H11E 0.9900 . ? C112 H11F 0.9900 . ? C113 C114 1.528(5) . ? C113 H11G 0.9900 . ? C113 H11H 0.9900 . ? C114 C115 1.523(4) . ? C114 H11I 0.9900 . ? C114 H11J 0.9900 . ? C115 C116 1.515(5) . ? C115 H11K 0.9900 . ? C115 H11L 0.9900 . ? C116 C117 1.520(5) . ? C116 H11M 0.9900 . ? C116 H11N 0.9900 . ? C117 C118 1.526(5) . ? C117 H11O 0.9900 . ? C117 H11P 0.9900 . ? C118 H11Q 0.9800 . ? C118 H11R 0.9800 . ? C118 H11S 0.9800 . ? C1 C26 1.523(5) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? O2 C21 1.387(4) . ? O2 C201 1.459(4) . ? C21 C26 1.384(5) . ? C21 C22 1.393(5) . ? C22 C23 1.375(5) . ? C22 C2 1.507(4) . ? C23 C24 1.388(5) . ? C23 H23 0.9500 . ? C24 C25 1.374(5) . ? C24 H24 0.9500 . ? C25 C26 1.396(5) . ? C25 H25 0.9500 . ? C201 C202 1.513(5) . ? C201 H20A 0.9900 . ? C201 H20B 0.9900 . ? C202 C203 1.529(4) . ? C202 H20C 0.9900 . ? C202 H20D 0.9900 . ? C203 C204 1.528(5) . ? C203 H20E 0.9900 . ? C203 H20F 0.9900 . ? C204 C205 1.527(4) . ? C204 H20G 0.9900 . ? C204 H20H 0.9900 . ? C205 C206 1.525(5) . ? C205 H20I 0.9900 . ? C205 H20J 0.9900 . ? C206 C207 1.523(4) . ? C206 H20K 0.9900 . ? C206 H20L 0.9900 . ? C207 C208 1.514(5) . ? C207 H20M 0.9900 . ? C207 H20N 0.9900 . ? C208 C209 1.535(4) . ? C208 H20O 0.9900 . ? C208 H20P 0.9900 . ? C209 C210 1.508(5) . ? C209 H20Q 0.9900 . ? C209 H20R 0.9900 . ? C210 C211 1.523(4) . ? C210 H21A 0.9900 . ? C210 H21B 0.9900 . ? C211 C212 1.518(5) . ? C211 H21C 0.9900 . ? C211 H21D 0.9900 . ? C212 C213 1.520(4) . ? C212 H21E 0.9900 . ? C212 H21F 0.9900 . ? C213 C214 1.519(5) . ? C213 H21G 0.9900 . ? C213 H21H 0.9900 . ? C214 C215 1.517(4) . ? C214 H21I 0.9900 . ? C214 H21J 0.9900 . ? C215 C216 1.526(5) . ? C215 H21K 0.9900 . ? C215 H21L 0.9900 . ? C216 C217 1.519(4) . ? C216 H21M 0.9900 . ? C216 H21N 0.9900 . ? C217 C218 1.532(5) . ? C217 H21O 0.9900 . ? C217 H21P 0.9900 . ? C218 H21Q 0.9800 . ? C218 H21R 0.9800 . ? C218 H21S 0.9800 . ? C2 C36 1.508(5) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? O3 C31 1.395(4) . ? O3 C301 1.432(4) . ? C31 C32 1.379(5) . ? C31 C36 1.405(5) . ? C32 C33 1.389(5) . ? C32 C3 1.514(5) . ? C33 C34 1.390(5) . ? C33 H33 0.9500 . ? C34 C35 1.381(5) . ? C34 H34 0.9500 . ? C35 C36 1.400(5) . ? C35 H35 0.9500 . ? C301 C302 1.517(5) . ? C301 H30A 0.9900 . ? C301 H30B 0.9900 . ? C302 C303 1.520(5) . ? C302 H30C 0.9900 . ? C302 H30D 0.9900 . ? C303 C304 1.529(5) . ? C303 H30E 0.9900 . ? C303 H30F 0.9900 . ? C304 C305 1.508(5) . ? C304 H30G 0.9900 . ? C304 H30H 0.9900 . ? C305 C306 1.524(5) . ? C305 H30I 0.9900 . ? C305 H30J 0.9900 . ? C306 C307 1.519(5) . ? C306 H30K 0.9900 . ? C306 H30L 0.9900 . ? C307 C308 1.512(5) . ? C307 H30M 0.9900 . ? C307 H30N 0.9900 . ? C308 C309 1.517(5) . ? C308 H30O 0.9900 . ? C308 H30P 0.9900 . ? C309 C310 1.515(5) . ? C309 H30Q 0.9900 . ? C309 H30R 0.9900 . ? C310 C311 1.521(5) . ? C310 H31A 0.9900 . ? C310 H31B 0.9900 . ? C311 C312 1.523(5) . ? C311 H31C 0.9900 . ? C311 H31D 0.9900 . ? C312 C313 1.509(5) . ? C312 H31E 0.9900 . ? C312 H31F 0.9900 . ? C313 C314 1.517(5) . ? C313 H31G 0.9900 . ? C313 H31H 0.9900 . ? C314 C315 1.526(5) . ? C314 H31I 0.9900 . ? C314 H31J 0.9900 . ? C315 C316 1.514(5) . ? C315 H31K 0.9900 . ? C315 H31L 0.9900 . ? C316 C317 1.5198(19) . ? C316 H31M 0.9900 . ? C316 H31N 0.9900 . ? C317 C318 1.5297(19) . ? C317 H31O 0.9900 . ? C317 H31P 0.9900 . ? C318 H31Q 0.9800 . ? C318 H31R 0.9800 . ? C318 H31S 0.9800 . ? C3 C16 1.502(5) 2 ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? 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 C11 O1 C101 114.9(3) . . ? C12 C11 C16 122.4(4) . . ? C12 C11 O1 119.8(4) . . ? C16 C11 O1 117.6(4) . . ? C11 C12 C13 117.4(4) . . ? C11 C12 C1 121.9(4) . . ? C13 C12 C1 120.6(4) . . ? C14 C13 C12 121.8(4) . . ? C14 C13 H13 119.1 . . ? C12 C13 H13 119.1 . . ? C13 C14 C15 119.7(4) . . ? C13 C14 H14 120.1 . . ? C15 C14 H14 120.1 . . ? C16 C15 C14 120.2(4) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C15 C16 C11 118.4(4) . . ? C15 C16 C3 120.8(4) . 2 ? C11 C16 C3 120.8(4) . 2 ? O1 C101 C102 106.1(3) . . ? O1 C101 H10A 110.5 . . ? C102 C101 H10A 110.5 . . ? O1 C101 H10B 110.5 . . ? C102 C101 H10B 110.5 . . ? H10A C101 H10B 108.7 . . ? C101 C102 C103 115.7(3) . . ? C101 C102 H10C 108.3 . . ? C103 C102 H10C 108.3 . . ? C101 C102 H10D 108.3 . . ? C103 C102 H10D 108.3 . . ? H10C C102 H10D 107.4 . . ? C104 C103 C102 109.3(3) . . ? C104 C103 H10E 109.8 . . ? C102 C103 H10E 109.8 . . ? C104 C103 H10F 109.8 . . ? C102 C103 H10F 109.8 . . ? H10E C103 H10F 108.3 . . ? C103 C104 C105 114.8(4) . . ? C103 C104 H10G 108.6 . . ? C105 C104 H10G 108.6 . . ? C103 C104 H10H 108.6 . . ? C105 C104 H10H 108.6 . . ? H10G C104 H10H 107.5 . . ? C106 C105 C104 112.4(4) . . ? C106 C105 H10I 109.1 . . ? C104 C105 H10I 109.1 . . ? C106 C105 H10J 109.1 . . ? C104 C105 H10J 109.1 . . ? H10I C105 H10J 107.9 . . ? C105 C106 C107 114.9(4) . . ? C105 C106 H10K 108.5 . . ? C107 C106 H10K 108.5 . . ? C105 C106 H10L 108.5 . . ? C107 C106 H10L 108.5 . . ? H10K C106 H10L 107.5 . . ? C106 C107 C108 112.1(4) . . ? C106 C107 H10M 109.2 . . ? C108 C107 H10M 109.2 . . ? C106 C107 H10N 109.2 . . ? C108 C107 H10N 109.2 . . ? H10M C107 H10N 107.9 . . ? C109 C108 C107 114.0(4) . . ? C109 C108 H10O 108.7 . . ? C107 C108 H10O 108.7 . . ? C109 C108 H10P 108.7 . . ? C107 C108 H10P 108.7 . . ? H10O C108 H10P 107.6 . . ? C110 C109 C108 113.6(4) . . ? C110 C109 H10Q 108.8 . . ? C108 C109 H10Q 108.8 . . ? C110 C109 H10R 108.8 . . ? C108 C109 H10R 108.8 . . ? H10Q C109 H10R 107.7 . . ? C109 C110 C111 114.4(4) . . ? C109 C110 H11A 108.7 . . ? C111 C110 H11A 108.7 . . ? C109 C110 H11B 108.7 . . ? C111 C110 H11B 108.7 . . ? H11A C110 H11B 107.6 . . ? C112 C111 C110 113.0(4) . . ? C112 C111 H11C 109.0 . . ? C110 C111 H11C 109.0 . . ? C112 C111 H11D 109.0 . . ? C110 C111 H11D 109.0 . . ? H11C C111 H11D 107.8 . . ? C111 C112 C113 113.6(4) . . ? C111 C112 H11E 108.8 . . ? C113 C112 H11E 108.8 . . ? C111 C112 H11F 108.8 . . ? C113 C112 H11F 108.8 . . ? H11E C112 H11F 107.7 . . ? C114 C113 C112 113.2(4) . . ? C114 C113 H11G 108.9 . . ? C112 C113 H11G 108.9 . . ? C114 C113 H11H 108.9 . . ? C112 C113 H11H 108.9 . . ? H11G C113 H11H 107.7 . . ? C115 C114 C113 114.9(4) . . ? C115 C114 H11I 108.5 . . ? C113 C114 H11I 108.5 . . ? C115 C114 H11J 108.5 . . ? C113 C114 H11J 108.5 . . ? H11I C114 H11J 107.5 . . ? C116 C115 C114 113.0(4) . . ? C116 C115 H11K 109.0 . . ? C114 C115 H11K 109.0 . . ? C116 C115 H11L 109.0 . . ? C114 C115 H11L 109.0 . . ? H11K C115 H11L 107.8 . . ? C115 C116 C117 115.1(4) . . ? C115 C116 H11M 108.5 . . ? C117 C116 H11M 108.5 . . ? C115 C116 H11N 108.5 . . ? C117 C116 H11N 108.5 . . ? H11M C116 H11N 107.5 . . ? C116 C117 C118 114.0(4) . . ? C116 C117 H11O 108.8 . . ? C118 C117 H11O 108.8 . . ? C116 C117 H11P 108.8 . . ? C118 C117 H11P 108.8 . . ? H11O C117 H11P 107.7 . . ? C117 C118 H11Q 109.5 . . ? C117 C118 H11R 109.5 . . ? H11Q C118 H11R 109.5 . . ? C117 C118 H11S 109.5 . . ? H11Q C118 H11S 109.5 . . ? H11R C118 H11S 109.5 . . ? C12 C1 C26 112.0(4) . . ? C12 C1 H1A 109.2 . . ? C26 C1 H1A 109.2 . . ? C12 C1 H1B 109.2 . . ? C26 C1 H1B 109.2 . . ? H1A C1 H1B 107.9 . . ? C21 O2 C201 117.2(3) . . ? C26 C21 O2 118.7(4) . . ? C26 C21 C22 120.7(4) . . ? O2 C21 C22 120.4(4) . . ? C23 C22 C21 118.4(4) . . ? C23 C22 C2 120.3(4) . . ? C21 C22 C2 121.3(4) . . ? C22 C23 C24 121.8(4) . . ? C22 C23 H23 119.1 . . ? C24 C23 H23 119.1 . . ? C25 C24 C23 119.3(4) . . ? C25 C24 H24 120.3 . . ? C23 C24 H24 120.3 . . ? C24 C25 C26 120.1(4) . . ? C24 C25 H25 120.0 . . ? C26 C25 H25 120.0 . . ? C21 C26 C25 119.7(4) . . ? C21 C26 C1 118.8(4) . . ? C25 C26 C1 121.5(4) . . ? O2 C201 C202 106.7(3) . . ? O2 C201 H20A 110.4 . . ? C202 C201 H20A 110.4 . . ? O2 C201 H20B 110.4 . . ? C202 C201 H20B 110.4 . . ? H20A C201 H20B 108.6 . . ? C201 C202 C203 114.3(3) . . ? C201 C202 H20C 108.7 . . ? C203 C202 H20C 108.7 . . ? C201 C202 H20D 108.7 . . ? C203 C202 H20D 108.7 . . ? H20C C202 H20D 107.6 . . ? C202 C203 C204 112.9(3) . . ? C202 C203 H20E 109.0 . . ? C204 C203 H20E 109.0 . . ? C202 C203 H20F 109.0 . . ? C204 C203 H20F 109.0 . . ? H20E C203 H20F 107.8 . . ? C205 C204 C203 114.3(3) . . ? C205 C204 H20G 108.7 . . ? C203 C204 H20G 108.7 . . ? C205 C204 H20H 108.7 . . ? C203 C204 H20H 108.7 . . ? H20G C204 H20H 107.6 . . ? C206 C205 C204 112.3(3) . . ? C206 C205 H20I 109.1 . . ? C204 C205 H20I 109.1 . . ? C206 C205 H20J 109.1 . . ? C204 C205 H20J 109.1 . . ? H20I C205 H20J 107.9 . . ? C207 C206 C205 114.1(4) . . ? C207 C206 H20K 108.7 . . ? C205 C206 H20K 108.7 . . ? C207 C206 H20L 108.7 . . ? C205 C206 H20L 108.7 . . ? H20K C206 H20L 107.6 . . ? C208 C207 C206 114.1(4) . . ? C208 C207 H20M 108.7 . . ? C206 C207 H20M 108.7 . . ? C208 C207 H20N 108.7 . . ? C206 C207 H20N 108.7 . . ? H20M C207 H20N 107.6 . . ? C207 C208 C209 114.1(4) . . ? C207 C208 H20O 108.7 . . ? C209 C208 H20O 108.7 . . ? C207 C208 H20P 108.7 . . ? C209 C208 H20P 108.7 . . ? H20O C208 H20P 107.6 . . ? C210 C209 C208 114.5(4) . . ? C210 C209 H20Q 108.6 . . ? C208 C209 H20Q 108.6 . . ? C210 C209 H20R 108.6 . . ? C208 C209 H20R 108.6 . . ? H20Q C209 H20R 107.6 . . ? C209 C210 C211 113.7(3) . . ? C209 C210 H21A 108.8 . . ? C211 C210 H21A 108.8 . . ? C209 C210 H21B 108.8 . . ? C211 C210 H21B 108.8 . . ? H21A C210 H21B 107.7 . . ? C212 C211 C210 114.8(4) . . ? C212 C211 H21C 108.6 . . ? C210 C211 H21C 108.6 . . ? C212 C211 H21D 108.6 . . ? C210 C211 H21D 108.6 . . ? H21C C211 H21D 107.5 . . ? C211 C212 C213 113.8(4) . . ? C211 C212 H21E 108.8 . . ? C213 C212 H21E 108.8 . . ? C211 C212 H21F 108.8 . . ? C213 C212 H21F 108.8 . . ? H21E C212 H21F 107.7 . . ? C212 C213 C214 114.2(4) . . ? C212 C213 H21G 108.7 . . ? C214 C213 H21G 108.7 . . ? C212 C213 H21H 108.7 . . ? C214 C213 H21H 108.7 . . ? H21G C213 H21H 107.6 . . ? C215 C214 C213 113.7(4) . . ? C215 C214 H21I 108.8 . . ? C213 C214 H21I 108.8 . . ? C215 C214 H21J 108.8 . . ? C213 C214 H21J 108.8 . . ? H21I C214 H21J 107.7 . . ? C214 C215 C216 113.8(4) . . ? C214 C215 H21K 108.8 . . ? C216 C215 H21K 108.8 . . ? C214 C215 H21L 108.8 . . ? C216 C215 H21L 108.8 . . ? H21K C215 H21L 107.7 . . ? C217 C216 C215 113.0(4) . . ? C217 C216 H21M 109.0 . . ? C215 C216 H21M 109.0 . . ? C217 C216 H21N 109.0 . . ? C215 C216 H21N 109.0 . . ? H21M C216 H21N 107.8 . . ? C216 C217 C218 113.1(4) . . ? C216 C217 H21O 109.0 . . ? C218 C217 H21O 109.0 . . ? C216 C217 H21P 109.0 . . ? C218 C217 H21P 109.0 . . ? H21O C217 H21P 107.8 . . ? C217 C218 H21Q 109.5 . . ? C217 C218 H21R 109.5 . . ? H21Q C218 H21R 109.5 . . ? C217 C218 H21S 109.5 . . ? H21Q C218 H21S 109.5 . . ? H21R C218 H21S 109.5 . . ? C22 C2 C36 116.3(3) . . ? C22 C2 H2A 108.2 . . ? C36 C2 H2A 108.2 . . ? C22 C2 H2B 108.2 . . ? C36 C2 H2B 108.2 . . ? H2A C2 H2B 107.4 . . ? C31 O3 C301 115.2(3) . . ? C32 C31 O3 118.2(4) . . ? C32 C31 C36 123.6(4) . . ? O3 C31 C36 118.1(4) . . ? C31 C32 C33 118.2(4) . . ? C31 C32 C3 121.0(4) . . ? C33 C32 C3 120.8(4) . . ? C34 C33 C32 120.3(4) . . ? C34 C33 H33 119.9 . . ? C32 C33 H33 119.9 . . ? C35 C34 C33 120.2(4) . . ? C35 C34 H34 119.9 . . ? C33 C34 H34 119.9 . . ? C34 C35 C36 121.6(4) . . ? C34 C35 H35 119.2 . . ? C36 C35 H35 119.2 . . ? C35 C36 C31 116.1(4) . . ? C35 C36 C2 122.8(4) . . ? C31 C36 C2 121.1(4) . . ? O3 C301 C302 108.3(3) . . ? O3 C301 H30A 110.0 . . ? C302 C301 H30A 110.0 . . ? O3 C301 H30B 110.0 . . ? C302 C301 H30B 110.0 . . ? H30A C301 H30B 108.4 . . ? C303 C302 C301 113.0(4) . . ? C303 C302 H30C 109.0 . . ? C301 C302 H30C 109.0 . . ? C303 C302 H30D 109.0 . . ? C301 C302 H30D 109.0 . . ? H30C C302 H30D 107.8 . . ? C302 C303 C304 112.4(4) . . ? C302 C303 H30E 109.1 . . ? C304 C303 H30E 109.1 . . ? C302 C303 H30F 109.1 . . ? C304 C303 H30F 109.1 . . ? H30E C303 H30F 107.9 . . ? C305 C304 C303 112.9(4) . . ? C305 C304 H30G 109.0 . . ? C303 C304 H30G 109.0 . . ? C305 C304 H30H 109.0 . . ? C303 C304 H30H 109.0 . . ? H30G C304 H30H 107.8 . . ? C304 C305 C306 112.5(4) . . ? C304 C305 H30I 109.1 . . ? C306 C305 H30I 109.1 . . ? C304 C305 H30J 109.1 . . ? C306 C305 H30J 109.1 . . ? H30I C305 H30J 107.8 . . ? C307 C306 C305 113.8(4) . . ? C307 C306 H30K 108.8 . . ? C305 C306 H30K 108.8 . . ? C307 C306 H30L 108.8 . . ? C305 C306 H30L 108.8 . . ? H30K C306 H30L 107.7 . . ? C308 C307 C306 113.5(4) . . ? C308 C307 H30M 108.9 . . ? C306 C307 H30M 108.9 . . ? C308 C307 H30N 108.9 . . ? C306 C307 H30N 108.9 . . ? H30M C307 H30N 107.7 . . ? C307 C308 C309 114.5(4) . . ? C307 C308 H30O 108.6 . . ? C309 C308 H30O 108.6 . . ? C307 C308 H30P 108.6 . . ? C309 C308 H30P 108.6 . . ? H30O C308 H30P 107.6 . . ? C310 C309 C308 113.5(4) . . ? C310 C309 H30Q 108.9 . . ? C308 C309 H30Q 108.9 . . ? C310 C309 H30R 108.9 . . ? C308 C309 H30R 108.9 . . ? H30Q C309 H30R 107.7 . . ? C309 C310 C311 114.0(4) . . ? C309 C310 H31A 108.7 . . ? C311 C310 H31A 108.7 . . ? C309 C310 H31B 108.7 . . ? C311 C310 H31B 108.7 . . ? H31A C310 H31B 107.6 . . ? C310 C311 C312 113.8(4) . . ? C310 C311 H31C 108.8 . . ? C312 C311 H31C 108.8 . . ? C310 C311 H31D 108.8 . . ? C312 C311 H31D 108.8 . . ? H31C C311 H31D 107.7 . . ? C313 C312 C311 114.5(4) . . ? C313 C312 H31E 108.6 . . ? C311 C312 H31E 108.6 . . ? C313 C312 H31F 108.6 . . ? C311 C312 H31F 108.6 . . ? H31E C312 H31F 107.6 . . ? C312 C313 C314 113.5(4) . . ? C312 C313 H31G 108.9 . . ? C314 C313 H31G 108.9 . . ? C312 C313 H31H 108.9 . . ? C314 C313 H31H 108.9 . . ? H31G C313 H31H 107.7 . . ? C313 C314 C315 114.5(4) . . ? C313 C314 H31I 108.6 . . ? C315 C314 H31I 108.6 . . ? C313 C314 H31J 108.6 . . ? C315 C314 H31J 108.6 . . ? H31I C314 H31J 107.6 . . ? C316 C315 C314 112.4(4) . . ? C316 C315 H31K 109.1 . . ? C314 C315 H31K 109.1 . . ? C316 C315 H31L 109.1 . . ? C314 C315 H31L 109.1 . . ? H31K C315 H31L 107.9 . . ? C315 C316 C317 115.8(4) . . ? C315 C316 H31M 108.3 . . ? C317 C316 H31M 108.3 . . ? C315 C316 H31N 108.3 . . ? C317 C316 H31N 108.3 . . ? H31M C316 H31N 107.4 . . ? C316 C317 C318 111.5(3) . . ? C316 C317 H31O 109.3 . . ? C318 C317 H31O 109.3 . . ? C316 C317 H31P 109.3 . . ? C318 C317 H31P 109.3 . . ? H31O C317 H31P 108.0 . . ? C317 C318 H31Q 109.5 . . ? C317 C318 H31R 109.5 . . ? H31Q C318 H31R 109.5 . . ? C317 C318 H31S 109.5 . . ? H31Q C318 H31S 109.5 . . ? H31R C318 H31S 109.5 . . ? C16 C3 C32 114.1(3) 2 . ? C16 C3 H3A 108.7 2 . ? C32 C3 H3A 108.7 . . ? C16 C3 H3B 108.7 2 . ? C32 C3 H3B 108.7 . . ? H3A C3 H3B 107.6 . . ? 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 C101 O1 C11 C12 -80.0(5) . . . . ? C101 O1 C11 C16 105.1(4) . . . . ? C16 C11 C12 C13 0.3(6) . . . . ? O1 C11 C12 C13 -174.3(4) . . . . ? C16 C11 C12 C1 -179.9(4) . . . . ? O1 C11 C12 C1 5.5(6) . . . . ? C11 C12 C13 C14 -0.2(6) . . . . ? C1 C12 C13 C14 180.0(4) . . . . ? C12 C13 C14 C15 -0.1(7) . . . . ? C13 C14 C15 C16 0.3(7) . . . . ? C14 C15 C16 C11 -0.2(6) . . . . ? C14 C15 C16 C3 179.1(4) . . . 2 ? C12 C11 C16 C15 -0.1(7) . . . . ? O1 C11 C16 C15 174.6(4) . . . . ? C12 C11 C16 C3 -179.4(4) . . . 2 ? O1 C11 C16 C3 -4.7(6) . . . 2 ? C11 O1 C101 C102 -164.9(3) . . . . ? O1 C101 C102 C103 -57.6(4) . . . . ? C101 C102 C103 C104 -178.8(4) . . . . ? C102 C103 C104 C105 -176.6(3) . . . . ? C103 C104 C105 C106 179.2(4) . . . . ? C104 C105 C106 C107 -177.1(4) . . . . ? C105 C106 C107 C108 179.8(4) . . . . ? C106 C107 C108 C109 -178.7(4) . . . . ? C107 C108 C109 C110 179.5(4) . . . . ? C108 C109 C110 C111 179.2(4) . . . . ? C109 C110 C111 C112 178.5(4) . . . . ? C110 C111 C112 C113 176.6(4) . . . . ? C111 C112 C113 C114 -177.3(4) . . . . ? C112 C113 C114 C115 178.6(4) . . . . ? C113 C114 C115 C116 -179.6(4) . . . . ? C114 C115 C116 C117 -178.8(4) . . . . ? C115 C116 C117 C118 -179.9(4) . . . . ? C11 C12 C1 C26 -141.7(4) . . . . ? C13 C12 C1 C26 38.1(5) . . . . ? C201 O2 C21 C26 -105.3(4) . . . . ? C201 O2 C21 C22 80.2(5) . . . . ? C26 C21 C22 C23 0.5(6) . . . . ? O2 C21 C22 C23 174.8(4) . . . . ? C26 C21 C22 C2 -177.1(4) . . . . ? O2 C21 C22 C2 -2.7(6) . . . . ? C21 C22 C23 C24 0.4(7) . . . . ? C2 C22 C23 C24 177.9(4) . . . . ? C22 C23 C24 C25 -0.7(7) . . . . ? C23 C24 C25 C26 0.2(7) . . . . ? O2 C21 C26 C25 -175.4(4) . . . . ? C22 C21 C26 C25 -1.0(7) . . . . ? O2 C21 C26 C1 5.1(6) . . . . ? C22 C21 C26 C1 179.5(4) . . . . ? C24 C25 C26 C21 0.7(7) . . . . ? C24 C25 C26 C1 -179.9(4) . . . . ? C12 C1 C26 C21 76.3(5) . . . . ? C12 C1 C26 C25 -103.1(5) . . . . ? C21 O2 C201 C202 174.1(3) . . . . ? O2 C201 C202 C203 69.5(4) . . . . ? C201 C202 C203 C204 -170.2(4) . . . . ? C202 C203 C204 C205 179.0(3) . . . . ? C203 C204 C205 C206 -170.3(4) . . . . ? C204 C205 C206 C207 -179.7(3) . . . . ? C205 C206 C207 C208 -177.6(4) . . . . ? C206 C207 C208 C209 179.2(3) . . . . ? C207 C208 C209 C210 -179.5(4) . . . . ? C208 C209 C210 C211 -176.8(3) . . . . ? C209 C210 C211 C212 -179.7(4) . . . . ? C210 C211 C212 C213 -177.9(3) . . . . ? C211 C212 C213 C214 180.0(4) . . . . ? C212 C213 C214 C215 -179.4(3) . . . . ? C213 C214 C215 C216 179.2(4) . . . . ? C214 C215 C216 C217 179.2(4) . . . . ? C215 C216 C217 C218 -179.7(4) . . . . ? C23 C22 C2 C36 90.1(5) . . . . ? C21 C22 C2 C36 -92.4(5) . . . . ? C301 O3 C31 C32 -106.1(4) . . . . ? C301 O3 C31 C36 77.0(4) . . . . ? O3 C31 C32 C33 -174.9(3) . . . . ? C36 C31 C32 C33 1.7(6) . . . . ? O3 C31 C32 C3 4.6(5) . . . . ? C36 C31 C32 C3 -178.7(4) . . . . ? C31 C32 C33 C34 -0.2(6) . . . . ? C3 C32 C33 C34 -179.7(4) . . . . ? C32 C33 C34 C35 -0.6(6) . . . . ? C33 C34 C35 C36 -0.2(6) . . . . ? C34 C35 C36 C31 1.6(6) . . . . ? C34 C35 C36 C2 180.0(4) . . . . ? C32 C31 C36 C35 -2.4(6) . . . . ? O3 C31 C36 C35 174.2(3) . . . . ? C32 C31 C36 C2 179.2(4) . . . . ? O3 C31 C36 C2 -4.1(5) . . . . ? C22 C2 C36 C35 -20.2(6) . . . . ? C22 C2 C36 C31 158.1(4) . . . . ? C31 O3 C301 C302 -153.3(4) . . . . ? O3 C301 C302 C303 -62.0(4) . . . . ? C301 C302 C303 C304 -171.9(3) . . . . ? C302 C303 C304 C305 173.2(3) . . . . ? C303 C304 C305 C306 -175.6(4) . . . . ? C304 C305 C306 C307 177.3(3) . . . . ? C305 C306 C307 C308 -176.0(4) . . . . ? C306 C307 C308 C309 178.7(3) . . . . ? C307 C308 C309 C310 -179.1(4) . . . . ? C308 C309 C310 C311 -180.0(3) . . . . ? C309 C310 C311 C312 -179.5(4) . . . . ? C310 C311 C312 C313 -179.8(3) . . . . ? C311 C312 C313 C314 -178.3(4) . . . . ? C312 C313 C314 C315 179.8(4) . . . . ? C313 C314 C315 C316 -173.1(4) . . . . ? C314 C315 C316 C317 176.3(3) . . . . ? C315 C316 C317 C318 78.6(5) . . . . ? C31 C32 C3 C16 -82.6(5) . . . 2 ? C33 C32 C3 C16 96.9(5) . . . 2 ? _diffrn_measured_fraction_theta_max 0.959 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.959 _refine_diff_density_max 0.158 _refine_diff_density_min -0.171 _refine_diff_density_rms 0.034 data_200 _database_code_depnum_ccdc_archive 'CCDC 631020' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C150 H252 O6' _chemical_formula_sum 'C150 H252 O6' _chemical_formula_weight 2151.52 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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.257(1) _cell_length_b 12.423(1) _cell_length_c 23.024(4) _cell_angle_alpha 87.52(1) _cell_angle_beta 86.01(1) _cell_angle_gamma 83.46(1) _cell_volume 3472.4(7) _cell_formula_units_Z 1 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 7874 _cell_measurement_theta_min 2.6066 _cell_measurement_theta_max 24.9987 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.029 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1200 _exptl_absorpt_coefficient_mu 0.060 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9413 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET) (compiled Jun 12 2006,17:01:16) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur-S, Sapphire CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0009 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 61129 _diffrn_reflns_av_R_equivalents 0.0645 _diffrn_reflns_av_sigmaI/netI 0.1159 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.62 _diffrn_reflns_theta_max 25.00 _reflns_number_total 12234 _reflns_number_gt 3436 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET) (compiled Jun 12 2006,17:01:16) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET) (compiled Jun 12 2006,17:01:16) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET) (compiled Jun 12 2006,17:01:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _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^)+(0.0500P)^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_number_reflns 12234 _refine_ls_number_parameters 690 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.2128 _refine_ls_R_factor_gt 0.0729 _refine_ls_wR_factor_ref 0.1931 _refine_ls_wR_factor_gt 0.1585 _refine_ls_goodness_of_fit_ref 1.117 _refine_ls_restrained_S_all 1.131 _refine_ls_shift/su_max 0.001 _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 -0.0990(2) -0.30530(19) 0.12852(12) 0.0592(8) Uani 1 1 d . . . C11 C -0.0575(4) -0.3340(3) 0.07264(18) 0.0525(11) Uani 1 1 d . . . C12 C 0.0537(4) -0.3624(3) 0.06053(19) 0.0521(11) Uani 1 1 d . . . C13 C 0.0918(4) -0.3813(3) 0.0036(2) 0.0623(12) Uani 1 1 d . . . H13 H 0.1681 -0.4009 -0.0054 0.075 Uiso 1 1 calc R . . C14 C 0.0203(4) -0.3720(3) -0.0403(2) 0.0692(13) Uani 1 1 d . . . H14 H 0.0468 -0.3853 -0.0794 0.083 Uiso 1 1 calc R . . C15 C -0.0904(4) -0.3431(3) -0.02691(19) 0.0602(12) Uani 1 1 d . . . H15 H -0.1395 -0.3366 -0.0573 0.072 Uiso 1 1 calc R . . C16 C -0.1317(4) -0.3233(3) 0.0289(2) 0.0550(11) Uani 1 1 d . . . C101 C -0.1109(3) -0.3953(3) 0.16854(16) 0.0639(12) Uani 1 1 d . . . H10A H -0.0380 -0.4284 0.1801 0.077 Uiso 1 1 calc R . . H10B H -0.1476 -0.4511 0.1504 0.077 Uiso 1 1 calc R . . C102 C -0.1799(3) -0.3515(3) 0.22085(17) 0.0645(12) Uani 1 1 d . . . H10C H -0.1880 -0.4122 0.2496 0.077 Uiso 1 1 calc R . . H10D H -0.2542 -0.3252 0.2084 0.077 Uiso 1 1 calc R . . C103 C -0.1370(3) -0.2612(3) 0.25113(17) 0.0627(12) Uani 1 1 d . . . H10E H -0.1298 -0.1992 0.2231 0.075 Uiso 1 1 calc R . . H10F H -0.0630 -0.2866 0.2643 0.075 Uiso 1 1 calc R . . C104 C -0.2126(3) -0.2235(3) 0.30328(17) 0.0652(12) Uani 1 1 d . . . H10G H -0.2875 -0.2037 0.2898 0.078 Uiso 1 1 calc R . . H10H H -0.2164 -0.2856 0.3315 0.078 Uiso 1 1 calc R . . C105 C -0.1813(3) -0.1286(3) 0.33526(16) 0.0617(12) Uani 1 1 d . . . H10I H -0.1072 -0.1479 0.3498 0.074 Uiso 1 1 calc R . . H10J H -0.1773 -0.0657 0.3076 0.074 Uiso 1 1 calc R . . C106 C -0.2613(3) -0.0964(3) 0.38565(17) 0.0659(12) Uani 1 1 d . . . H10K H -0.2620 -0.1588 0.4138 0.079 Uiso 1 1 calc R . . H10L H -0.3358 -0.0821 0.3710 0.079 Uiso 1 1 calc R . . C107 C -0.2392(3) 0.0017(3) 0.41797(17) 0.0641(12) Uani 1 1 d . . . H10M H -0.1654 -0.0124 0.4334 0.077 Uiso 1 1 calc R . . H10N H -0.2382 0.0646 0.3901 0.077 Uiso 1 1 calc R . . C108 C -0.3225(3) 0.0308(3) 0.46761(17) 0.0653(12) Uani 1 1 d . . . H10O H -0.3225 -0.0319 0.4957 0.078 Uiso 1 1 calc R . . H10P H -0.3965 0.0431 0.4521 0.078 Uiso 1 1 calc R . . C109 C -0.3039(3) 0.1296(3) 0.49997(17) 0.0627(12) Uani 1 1 d . . . H10Q H -0.3036 0.1924 0.4720 0.075 Uiso 1 1 calc R . . H10R H -0.2305 0.1173 0.5160 0.075 Uiso 1 1 calc R . . C110 C -0.3900(3) 0.1577(3) 0.54959(17) 0.0658(12) Uani 1 1 d . . . H11A H -0.4634 0.1706 0.5334 0.079 Uiso 1 1 calc R . . H11B H -0.3908 0.0945 0.5773 0.079 Uiso 1 1 calc R . . C111 C -0.3715(3) 0.2559(3) 0.58259(17) 0.0665(12) Uani 1 1 d . . . H11C H -0.2986 0.2428 0.5992 0.080 Uiso 1 1 calc R . . H11D H -0.3701 0.3190 0.5549 0.080 Uiso 1 1 calc R . . C112 C -0.4580(3) 0.2836(3) 0.63131(17) 0.0653(12) Uani 1 1 d . . . H11E H -0.4617 0.2190 0.6578 0.078 Uiso 1 1 calc R . . H11F H -0.5303 0.2995 0.6143 0.078 Uiso 1 1 calc R . . C113 C -0.4395(3) 0.3786(3) 0.66695(17) 0.0633(12) Uani 1 1 d . . . H11G H -0.4392 0.4441 0.6409 0.076 Uiso 1 1 calc R . . H11H H -0.3661 0.3643 0.6829 0.076 Uiso 1 1 calc R . . C114 C -0.5254(3) 0.4014(3) 0.71702(17) 0.0682(13) Uani 1 1 d . . . H11I H -0.5278 0.3349 0.7421 0.082 Uiso 1 1 calc R . . H11J H -0.5984 0.4186 0.7009 0.082 Uiso 1 1 calc R . . C115 C -0.5045(3) 0.4946(3) 0.75457(18) 0.0719(13) Uani 1 1 d . . . H11K H -0.4319 0.4773 0.7712 0.086 Uiso 1 1 calc R . . H11L H -0.5015 0.5612 0.7295 0.086 Uiso 1 1 calc R . . C116 C -0.5915(3) 0.5164(3) 0.80364(18) 0.0704(13) Uani 1 1 d . . . H11M H -0.6641 0.5319 0.7869 0.084 Uiso 1 1 calc R . . H11N H -0.5933 0.4500 0.8289 0.084 Uiso 1 1 calc R . . C117 C -0.5745(3) 0.6088(3) 0.84064(19) 0.0798(14) Uani 1 1 d . . . H11O H -0.5728 0.6755 0.8156 0.096 Uiso 1 1 calc R . . H11P H -0.5021 0.5935 0.8576 0.096 Uiso 1 1 calc R . . C118 C -0.6629(4) 0.6290(3) 0.8895(2) 0.0970(17) Uani 1 1 d . . . H11Q H -0.6465 0.6891 0.9125 0.146 Uiso 1 1 calc R . . H11R H -0.6650 0.5635 0.9147 0.146 Uiso 1 1 calc R . . H11S H -0.7345 0.6475 0.8730 0.146 Uiso 1 1 calc R . . C1 C 0.1334(3) -0.3710(3) 0.10827(18) 0.0683(13) Uani 1 1 d . . . H1A H 0.0990 -0.3289 0.1416 0.082 Uiso 1 1 calc R . . H1B H 0.1466 -0.4478 0.1218 0.082 Uiso 1 1 calc R . . O2 O 0.1578(2) -0.1509(2) 0.10509(12) 0.0680(8) Uani 1 1 d . . . C21 C 0.2495(4) -0.2194(3) 0.08610(17) 0.0602(12) Uani 1 1 d . . . C22 C 0.3484(4) -0.1787(3) 0.06921(18) 0.0604(12) Uani 1 1 d . . . C23 C 0.4402(4) -0.2526(4) 0.05613(19) 0.0729(14) Uani 1 1 d . . . H23 H 0.5089 -0.2267 0.0453 0.087 Uiso 1 1 calc R . . C24 C 0.4332(4) -0.3624(4) 0.0585(2) 0.0795(14) Uani 1 1 d . . . H24 H 0.4959 -0.4117 0.0482 0.095 Uiso 1 1 calc R . . C25 C 0.3348(4) -0.3996(3) 0.07599(19) 0.0726(14) Uani 1 1 d . . . H25 H 0.3308 -0.4756 0.0782 0.087 Uiso 1 1 calc R . . C26 C 0.2415(3) -0.3313(3) 0.09041(18) 0.0595(12) Uani 1 1 d . . . C201 C 0.0917(3) -0.0949(3) 0.06082(18) 0.0627(12) Uani 1 1 d . . . H20A H 0.0698 -0.1474 0.0339 0.075 Uiso 1 1 calc R . . H20B H 0.1340 -0.0424 0.0380 0.075 Uiso 1 1 calc R . . C202 C -0.0083(3) -0.0368(3) 0.09206(17) 0.0605(12) Uani 1 1 d . . . H20C H -0.0439 -0.0897 0.1183 0.073 Uiso 1 1 calc R . . H20D H -0.0613 -0.0090 0.0629 0.073 Uiso 1 1 calc R . . C203 C 0.0149(3) 0.0574(3) 0.12780(17) 0.0624(12) Uani 1 1 d . . . H20E H 0.0777 0.0331 0.1518 0.075 Uiso 1 1 calc R . . H20F H 0.0370 0.1166 0.1009 0.075 Uiso 1 1 calc R . . C204 C -0.0818(3) 0.1011(3) 0.16715(17) 0.0638(12) Uani 1 1 d . . . H20G H -0.1053 0.0409 0.1929 0.077 Uiso 1 1 calc R . . H20H H -0.1436 0.1270 0.1428 0.077 Uiso 1 1 calc R . . C205 C -0.0612(3) 0.1928(3) 0.20491(17) 0.0657(12) Uani 1 1 d . . . H20I H -0.0495 0.2574 0.1795 0.079 Uiso 1 1 calc R . . H20J H 0.0074 0.1714 0.2248 0.079 Uiso 1 1 calc R . . C206 C -0.1537(3) 0.2238(3) 0.25046(17) 0.0690(13) Uani 1 1 d . . . H20K H -0.1651 0.1592 0.2760 0.083 Uiso 1 1 calc R . . H20L H -0.2223 0.2448 0.2305 0.083 Uiso 1 1 calc R . . C207 C -0.1337(3) 0.3160(3) 0.28828(17) 0.0634(12) Uani 1 1 d . . . H20M H -0.0633 0.2965 0.3068 0.076 Uiso 1 1 calc R . . H20N H -0.1260 0.3815 0.2630 0.076 Uiso 1 1 calc R . . C208 C -0.2237(3) 0.3431(3) 0.33557(17) 0.0666(12) Uani 1 1 d . . . H20O H -0.2942 0.3625 0.3171 0.080 Uiso 1 1 calc R . . H20P H -0.2314 0.2776 0.3609 0.080 Uiso 1 1 calc R . . C209 C -0.2039(3) 0.4351(3) 0.37316(17) 0.0619(12) Uani 1 1 d . . . H20Q H -0.1976 0.5008 0.3478 0.074 Uiso 1 1 calc R . . H20R H -0.1325 0.4163 0.3908 0.074 Uiso 1 1 calc R . . C210 C -0.2920(3) 0.4627(3) 0.42174(17) 0.0652(12) Uani 1 1 d . . . H21A H -0.3640 0.4780 0.4044 0.078 Uiso 1 1 calc R . . H21B H -0.2956 0.3983 0.4484 0.078 Uiso 1 1 calc R . . C211 C -0.2743(3) 0.5571(3) 0.45664(17) 0.0599(12) Uani 1 1 d . . . H21C H -0.2704 0.6213 0.4299 0.072 Uiso 1 1 calc R . . H21D H -0.2022 0.5417 0.4739 0.072 Uiso 1 1 calc R . . C212 C -0.3611(3) 0.5855(3) 0.50495(16) 0.0654(12) Uani 1 1 d . . . H21E H -0.4334 0.5999 0.4878 0.079 Uiso 1 1 calc R . . H21F H -0.3641 0.5218 0.5321 0.079 Uiso 1 1 calc R . . C213 C -0.3438(3) 0.6818(3) 0.53937(17) 0.0623(12) Uani 1 1 d . . . H21G H -0.3405 0.7454 0.5121 0.075 Uiso 1 1 calc R . . H21H H -0.2715 0.6673 0.5565 0.075 Uiso 1 1 calc R . . C214 C -0.4302(3) 0.7110(3) 0.58775(17) 0.0641(12) Uani 1 1 d . . . H21I H -0.5029 0.7235 0.5709 0.077 Uiso 1 1 calc R . . H21J H -0.4320 0.6483 0.6157 0.077 Uiso 1 1 calc R . . C215 C -0.4138(3) 0.8087(3) 0.62047(17) 0.0629(12) Uani 1 1 d . . . H21K H -0.4113 0.8711 0.5924 0.076 Uiso 1 1 calc R . . H21L H -0.3413 0.7958 0.6375 0.076 Uiso 1 1 calc R . . C216 C -0.5002(3) 0.8390(3) 0.66853(17) 0.0667(12) Uani 1 1 d . . . H21M H -0.5727 0.8525 0.6515 0.080 Uiso 1 1 calc R . . H21N H -0.5031 0.7764 0.6965 0.080 Uiso 1 1 calc R . . C217 C -0.4826(4) 0.9371(3) 0.70150(18) 0.0767(14) Uani 1 1 d . . . H21O H -0.4802 0.9998 0.6736 0.092 Uiso 1 1 calc R . . H21P H -0.4101 0.9238 0.7185 0.092 Uiso 1 1 calc R . . C218 C -0.5692(4) 0.9665(3) 0.74971(19) 0.0919(16) Uani 1 1 d . . . H21Q H -0.5508 1.0298 0.7694 0.138 Uiso 1 1 calc R . . H21R H -0.5721 0.9052 0.7779 0.138 Uiso 1 1 calc R . . H21S H -0.6411 0.9835 0.7332 0.138 Uiso 1 1 calc R . . C2 C 0.3567(3) -0.0591(3) 0.06803(19) 0.0691(13) Uani 1 1 d . . . H2A H 0.4314 -0.0478 0.0785 0.083 Uiso 1 1 calc R . . H2B H 0.3037 -0.0262 0.0984 0.083 Uiso 1 1 calc R . . O3 O 0.2879(2) 0.16625(19) 0.06101(12) 0.0631(8) Uani 1 1 d . . . C31 C 0.3060(3) 0.1125(3) 0.00848(19) 0.0552(11) Uani 1 1 d . . . C32 C 0.2842(3) 0.1704(3) -0.04323(19) 0.0535(11) Uani 1 1 d . . . C33 C 0.2960(3) 0.1143(3) -0.09442(18) 0.0602(12) Uani 1 1 d . . . H33 H 0.2846 0.1524 -0.1305 0.072 Uiso 1 1 calc R . . C34 C 0.3242(3) 0.0037(4) -0.0934(2) 0.0637(12) Uani 1 1 d . . . H34 H 0.3306 -0.0343 -0.1286 0.076 Uiso 1 1 calc R . . C35 C 0.3431(3) -0.0516(3) -0.0416(2) 0.0619(12) Uani 1 1 d . . . H35 H 0.3620 -0.1279 -0.0416 0.074 Uiso 1 1 calc R . . C36 C 0.3352(3) 0.0007(3) 0.01066(19) 0.0541(11) Uani 1 1 d . . . C301 C 0.3852(3) 0.1872(3) 0.08724(19) 0.0658(12) Uani 1 1 d . . . H30A H 0.4105 0.2557 0.0707 0.079 Uiso 1 1 calc R . . H30B H 0.4446 0.1277 0.0796 0.079 Uiso 1 1 calc R . . C302 C 0.3586(3) 0.1957(3) 0.15118(18) 0.0691(13) Uani 1 1 d . . . H30C H 0.4268 0.2046 0.1702 0.083 Uiso 1 1 calc R . . H30D H 0.3322 0.1270 0.1667 0.083 Uiso 1 1 calc R . . C303 C 0.2730(3) 0.2881(3) 0.16730(17) 0.0670(13) Uani 1 1 d . . . H30E H 0.2016 0.2738 0.1534 0.080 Uiso 1 1 calc R . . H30F H 0.2939 0.3555 0.1471 0.080 Uiso 1 1 calc R . . C304 C 0.2589(3) 0.3055(3) 0.23234(17) 0.0681(13) Uani 1 1 d . . . H30G H 0.2295 0.2414 0.2519 0.082 Uiso 1 1 calc R . . H30H H 0.3321 0.3106 0.2470 0.082 Uiso 1 1 calc R . . C305 C 0.1837(3) 0.4053(3) 0.24901(18) 0.0677(12) Uani 1 1 d . . . H30I H 0.2100 0.4689 0.2272 0.081 Uiso 1 1 calc R . . H30J H 0.1090 0.3978 0.2371 0.081 Uiso 1 1 calc R . . C306 C 0.1768(3) 0.4261(3) 0.31272(17) 0.0657(12) Uani 1 1 d . . . H30K H 0.2521 0.4305 0.3247 0.079 Uiso 1 1 calc R . . H30L H 0.1484 0.3632 0.3342 0.079 Uiso 1 1 calc R . . C307 C 0.1054(3) 0.5273(3) 0.33088(18) 0.0654(12) Uani 1 1 d . . . H30M H 0.0287 0.5204 0.3220 0.079 Uiso 1 1 calc R . . H30N H 0.1299 0.5897 0.3073 0.079 Uiso 1 1 calc R . . C308 C 0.1070(3) 0.5511(3) 0.39501(18) 0.0719(13) Uani 1 1 d . . . H30O H 0.0805 0.4895 0.4185 0.086 Uiso 1 1 calc R . . H30P H 0.1841 0.5554 0.4040 0.086 Uiso 1 1 calc R . . C309 C 0.0387(3) 0.6538(3) 0.41375(17) 0.0670(12) Uani 1 1 d . . . H30Q H 0.0647 0.7154 0.3901 0.080 Uiso 1 1 calc R . . H30R H -0.0386 0.6493 0.4050 0.080 Uiso 1 1 calc R . . C310 C 0.0411(3) 0.6777(3) 0.47703(18) 0.0688(13) Uani 1 1 d . . . H31A H 0.0149 0.6161 0.5007 0.083 Uiso 1 1 calc R . . H31B H 0.1184 0.6819 0.4857 0.083 Uiso 1 1 calc R . . C311 C -0.0266(3) 0.7802(3) 0.49586(18) 0.0675(12) Uani 1 1 d . . . H31C H -0.1039 0.7760 0.4871 0.081 Uiso 1 1 calc R . . H31D H -0.0002 0.8418 0.4723 0.081 Uiso 1 1 calc R . . C312 C -0.0241(3) 0.8036(3) 0.55935(17) 0.0672(12) Uani 1 1 d . B . H31E H -0.0501 0.7416 0.5827 0.081 Uiso 1 1 calc R . . H31F H 0.0534 0.8074 0.5679 0.081 Uiso 1 1 calc R . . C313 C -0.0909(3) 0.9052(3) 0.57949(17) 0.0679(13) Uani 1 1 d . . . H31G H -0.1688 0.9005 0.5721 0.082 Uiso 1 1 calc R A 1 H31H H -0.0664 0.9670 0.5554 0.082 Uiso 1 1 calc R A 1 C314 C -0.0854(3) 0.9297(3) 0.64299(16) 0.0731(13) Uiso 0.50 1 d PD B 1 H31I H -0.0985 0.8635 0.6668 0.088 Uiso 0.50 1 calc PR B 1 H31J H -0.0097 0.9457 0.6490 0.088 Uiso 0.50 1 calc PR B 1 C315 C -0.1638(7) 1.0211(6) 0.6654(2) 0.0650(18) Uiso 0.50 1 d PD B 1 H31K H -0.1431 1.0892 0.6460 0.078 Uiso 0.50 1 calc PR B 1 H31L H -0.2382 1.0111 0.6538 0.078 Uiso 0.50 1 calc PR B 1 C316 C -0.1698(6) 1.0341(5) 0.7294(2) 0.084(2) Uiso 0.50 1 d PD B 1 H31M H -0.0958 1.0467 0.7405 0.101 Uiso 0.50 1 calc PR B 1 H31N H -0.1873 0.9647 0.7486 0.101 Uiso 0.50 1 calc PR B 1 C317 C -0.2508(5) 1.1226(5) 0.7533(3) 0.097(2) Uiso 0.50 1 d PD B 1 H31O H -0.2743 1.1031 0.7940 0.116 Uiso 0.50 1 calc PR B 1 H31P H -0.3167 1.1306 0.7302 0.116 Uiso 0.50 1 calc PR B 1 C318 C -0.2018(7) 1.2290(5) 0.7515(5) 0.113(3) Uiso 0.50 1 d PD B 1 H31Q H -0.2546 1.2843 0.7701 0.170 Uiso 0.50 1 calc PR B 1 H31R H -0.1849 1.2517 0.7109 0.170 Uiso 0.50 1 calc PR B 1 H31S H -0.1340 1.2199 0.7723 0.170 Uiso 0.50 1 calc PR B 1 C34' C -0.0854(3) 0.9297(3) 0.64299(16) 0.0731(13) Uiso 0.50 1 d PD B 2 H34A H -0.1197 0.8729 0.6669 0.088 Uiso 0.50 1 calc PR B 2 H34B H -0.0069 0.9236 0.6517 0.088 Uiso 0.50 1 calc PR B 2 C35' C -0.1384(8) 1.0370(5) 0.6621(3) 0.0650(18) Uiso 0.50 1 d PD B 2 H35A H -0.1116 1.0934 0.6348 0.078 Uiso 0.50 1 calc PR B 2 H35B H -0.2186 1.0392 0.6585 0.078 Uiso 0.50 1 calc PR B 2 C36' C -0.1205(6) 1.0665(5) 0.7222(3) 0.084(2) Uiso 0.50 1 d PD B 2 H36A H -0.1322 1.0030 0.7484 0.101 Uiso 0.50 1 calc PR B 2 H36B H -0.0423 1.0787 0.7232 0.101 Uiso 0.50 1 calc PR B 2 C37' C -0.1879(6) 1.1615(5) 0.7470(3) 0.097(2) Uiso 0.50 1 d PD B 2 H37A H -0.1839 1.2227 0.7182 0.116 Uiso 0.50 1 calc PR B 2 H37B H -0.1522 1.1809 0.7818 0.116 Uiso 0.50 1 calc PR B 2 C38' C -0.3085(5) 1.1552(7) 0.7650(4) 0.113(3) Uiso 0.50 1 d PD B 2 H38A H -0.3401 1.2232 0.7826 0.170 Uiso 0.50 1 calc PR B 2 H38B H -0.3154 1.0948 0.7933 0.170 Uiso 0.50 1 calc PR B 2 H38C H -0.3479 1.1437 0.7306 0.170 Uiso 0.50 1 calc PR B 2 C3 C 0.2524(3) 0.2917(3) -0.04255(17) 0.0586(11) Uani 1 1 d . . . H3A H 0.2942 0.3224 -0.0132 0.070 Uiso 1 1 calc R . . H3B H 0.2740 0.3241 -0.0811 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 O1 0.073(2) 0.0484(16) 0.0537(19) -0.0010(15) 0.0090(15) -0.0054(14) C11 0.072(3) 0.041(2) 0.043(3) -0.004(2) 0.005(3) -0.003(2) C12 0.061(3) 0.034(2) 0.060(3) -0.007(2) 0.002(3) -0.005(2) C13 0.059(3) 0.059(3) 0.067(3) 0.000(3) 0.012(3) -0.009(2) C14 0.084(4) 0.066(3) 0.055(3) -0.003(2) 0.004(3) -0.003(3) C15 0.071(3) 0.050(3) 0.058(3) -0.009(2) -0.006(3) 0.003(2) C16 0.065(3) 0.043(2) 0.054(3) 0.000(2) 0.000(3) 0.001(2) C101 0.088(3) 0.050(3) 0.051(3) -0.001(2) 0.013(3) -0.007(2) C102 0.090(3) 0.050(2) 0.052(3) -0.001(2) 0.007(3) -0.011(2) C103 0.082(3) 0.054(3) 0.052(3) -0.010(2) 0.001(2) -0.006(2) C104 0.091(4) 0.050(3) 0.055(3) -0.009(2) -0.002(3) -0.008(2) C105 0.080(3) 0.051(3) 0.052(3) -0.004(2) 0.000(2) 0.003(2) C106 0.088(4) 0.061(3) 0.048(3) -0.003(2) -0.003(3) -0.009(2) C107 0.082(3) 0.053(3) 0.056(3) -0.010(2) -0.001(3) -0.002(2) C108 0.084(3) 0.055(3) 0.057(3) -0.009(2) -0.003(3) -0.006(2) C109 0.081(3) 0.050(3) 0.055(3) -0.006(2) 0.002(2) 0.000(2) C110 0.085(3) 0.060(3) 0.049(3) -0.007(2) 0.004(2) -0.001(2) C111 0.082(3) 0.055(3) 0.059(3) -0.004(2) 0.007(3) 0.003(2) C112 0.073(3) 0.055(3) 0.067(3) -0.006(2) 0.004(3) -0.007(2) C113 0.073(3) 0.047(3) 0.067(3) -0.004(2) 0.004(3) -0.002(2) C114 0.076(3) 0.066(3) 0.062(3) -0.010(2) 0.009(3) -0.008(2) C115 0.080(3) 0.070(3) 0.066(3) -0.016(3) 0.007(3) -0.009(3) C116 0.078(3) 0.064(3) 0.069(3) -0.014(3) 0.008(3) -0.013(2) C117 0.082(4) 0.078(3) 0.081(4) -0.025(3) 0.002(3) -0.014(3) C118 0.101(4) 0.096(4) 0.095(4) -0.037(3) 0.018(3) -0.015(3) C1 0.073(3) 0.066(3) 0.066(3) 0.003(2) 0.001(3) -0.015(3) O2 0.070(2) 0.072(2) 0.057(2) 0.0007(16) 0.0033(17) 0.0072(16) C21 0.056(3) 0.061(3) 0.061(3) 0.001(2) -0.002(2) 0.005(3) C22 0.061(3) 0.060(3) 0.062(3) 0.004(2) -0.002(2) -0.015(3) C23 0.054(3) 0.067(3) 0.096(4) 0.006(3) 0.004(3) -0.009(3) C24 0.066(4) 0.067(3) 0.102(4) 0.000(3) 0.007(3) -0.001(3) C25 0.059(3) 0.058(3) 0.097(4) 0.012(3) -0.006(3) 0.004(3) C26 0.046(3) 0.061(3) 0.068(3) 0.006(2) 0.001(2) 0.000(2) C201 0.059(3) 0.070(3) 0.058(3) -0.009(2) 0.003(3) -0.003(2) C202 0.057(3) 0.058(3) 0.066(3) -0.013(2) -0.002(2) -0.001(2) C203 0.069(3) 0.053(3) 0.065(3) -0.007(2) 0.002(3) -0.006(2) C204 0.069(3) 0.060(3) 0.062(3) -0.018(2) -0.003(2) -0.001(2) C205 0.082(3) 0.053(3) 0.061(3) -0.013(2) -0.006(3) 0.000(2) C206 0.086(4) 0.060(3) 0.060(3) -0.012(2) -0.001(3) -0.001(2) C207 0.073(3) 0.055(3) 0.060(3) -0.007(2) 0.004(2) 0.000(2) C208 0.083(3) 0.055(3) 0.058(3) -0.005(2) 0.002(3) 0.002(2) C209 0.083(3) 0.046(2) 0.055(3) -0.005(2) 0.002(3) 0.000(2) C210 0.087(3) 0.050(3) 0.057(3) -0.006(2) 0.007(3) -0.003(2) C211 0.079(3) 0.049(2) 0.050(3) -0.005(2) 0.000(2) -0.003(2) C212 0.095(4) 0.051(3) 0.050(3) -0.006(2) 0.001(3) -0.007(2) C213 0.083(3) 0.048(2) 0.053(3) -0.004(2) 0.003(3) 0.001(2) C214 0.080(3) 0.059(3) 0.052(3) -0.006(2) 0.002(3) -0.005(2) C215 0.079(3) 0.057(3) 0.051(3) -0.004(2) -0.001(2) 0.001(2) C216 0.084(3) 0.056(3) 0.057(3) -0.004(2) 0.002(3) 0.000(2) C217 0.096(4) 0.069(3) 0.061(3) -0.003(3) 0.005(3) 0.006(3) C218 0.106(4) 0.093(4) 0.069(4) -0.011(3) 0.008(3) 0.014(3) C2 0.070(3) 0.064(3) 0.075(4) 0.000(3) -0.004(3) -0.015(2) O3 0.068(2) 0.0581(18) 0.064(2) -0.0140(15) -0.0035(16) -0.0044(15) C31 0.055(3) 0.056(3) 0.054(3) -0.013(3) 0.003(2) -0.008(2) C32 0.051(3) 0.049(3) 0.059(3) -0.007(2) -0.001(2) 0.000(2) C33 0.060(3) 0.062(3) 0.058(3) -0.002(2) -0.002(2) -0.001(2) C34 0.061(3) 0.069(3) 0.061(3) -0.019(3) 0.003(2) -0.005(2) C35 0.055(3) 0.054(3) 0.077(4) -0.007(3) 0.003(3) -0.008(2) C36 0.055(3) 0.051(3) 0.056(3) -0.009(2) 0.000(2) -0.004(2) C301 0.068(3) 0.058(3) 0.074(4) -0.006(2) -0.011(3) -0.012(2) C302 0.088(4) 0.066(3) 0.055(3) -0.009(2) -0.014(3) -0.007(3) C303 0.085(3) 0.062(3) 0.051(3) -0.001(2) 0.007(3) -0.002(3) C304 0.091(4) 0.060(3) 0.053(3) -0.004(2) -0.008(3) -0.003(3) C305 0.076(3) 0.069(3) 0.057(3) -0.008(2) 0.000(3) -0.006(3) C306 0.078(3) 0.058(3) 0.060(3) -0.008(2) 0.001(3) -0.006(2) C307 0.073(3) 0.059(3) 0.064(3) -0.004(2) -0.004(3) -0.007(2) C308 0.094(4) 0.066(3) 0.056(3) -0.006(2) -0.004(3) -0.009(3) C309 0.074(3) 0.067(3) 0.058(3) -0.004(2) 0.001(3) -0.004(2) C310 0.084(3) 0.061(3) 0.060(3) -0.002(2) 0.005(3) -0.006(2) C311 0.081(3) 0.059(3) 0.062(3) -0.006(2) -0.002(3) -0.001(2) C312 0.083(3) 0.059(3) 0.058(3) -0.002(2) -0.005(3) -0.001(2) C313 0.080(3) 0.052(3) 0.071(3) -0.002(2) -0.007(3) -0.003(2) C3 0.061(3) 0.052(3) 0.063(3) 0.001(2) -0.002(2) -0.011(2) _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 C11 1.396(4) . ? O1 C101 1.431(4) . ? C11 C12 1.381(5) . ? C11 C16 1.395(5) . ? C12 C13 1.382(5) . ? C12 C1 1.513(5) . ? C13 C14 1.375(5) . ? C13 H13 0.9500 . ? C14 C15 1.380(5) . ? C14 H14 0.9500 . ? C15 C16 1.370(5) . ? C15 H15 0.9500 . ? C16 C3 1.502(5) 2 ? C101 C102 1.507(4) . ? C101 H10A 0.9900 . ? C101 H10B 0.9900 . ? C102 C103 1.508(4) . ? C102 H10C 0.9900 . ? C102 H10D 0.9900 . ? C103 C104 1.521(4) . ? C103 H10E 0.9900 . ? C103 H10F 0.9900 . ? C104 C105 1.515(4) . ? C104 H10G 0.9900 . ? C104 H10H 0.9900 . ? C105 C106 1.503(4) . ? C105 H10I 0.9900 . ? C105 H10J 0.9900 . ? C106 C107 1.515(4) . ? C106 H10K 0.9900 . ? C106 H10L 0.9900 . ? C107 C108 1.506(4) . ? C107 H10M 0.9900 . ? C107 H10N 0.9900 . ? C108 C109 1.510(4) . ? C108 H10O 0.9900 . ? C108 H10P 0.9900 . ? C109 C110 1.524(4) . ? C109 H10Q 0.9900 . ? C109 H10R 0.9900 . ? C110 C111 1.512(4) . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? C111 C112 1.512(4) . ? C111 H11C 0.9900 . ? C111 H11D 0.9900 . ? C112 C113 1.512(4) . ? C112 H11E 0.9900 . ? C112 H11F 0.9900 . ? C113 C114 1.519(4) . ? C113 H11G 0.9900 . ? C113 H11H 0.9900 . ? C114 C115 1.529(5) . ? C114 H11I 0.9900 . ? C114 H11J 0.9900 . ? C115 C116 1.510(5) . ? C115 H11K 0.9900 . ? C115 H11L 0.9900 . ? C116 C117 1.500(5) . ? C116 H11M 0.9900 . ? C116 H11N 0.9900 . ? C117 C118 1.516(5) . ? C117 H11O 0.9900 . ? C117 H11P 0.9900 . ? C118 H11Q 0.9800 . ? C118 H11R 0.9800 . ? C118 H11S 0.9800 . ? C1 C26 1.490(5) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? O2 C21 1.389(4) . ? O2 C201 1.450(4) . ? C21 C22 1.390(5) . ? C21 C26 1.403(5) . ? C22 C23 1.393(5) . ? C22 C2 1.500(5) . ? C23 C24 1.374(5) . ? C23 H23 0.9500 . ? C24 C25 1.369(5) . ? C24 H24 0.9500 . ? C25 C26 1.374(5) . ? C25 H25 0.9500 . ? C201 C202 1.504(4) . ? C201 H20A 0.9900 . ? C201 H20B 0.9900 . ? C202 C203 1.523(4) . ? C202 H20C 0.9900 . ? C202 H20D 0.9900 . ? C203 C204 1.506(4) . ? C203 H20E 0.9900 . ? C203 H20F 0.9900 . ? C204 C205 1.516(4) . ? C204 H20G 0.9900 . ? C204 H20H 0.9900 . ? C205 C206 1.517(5) . ? C205 H20I 0.9900 . ? C205 H20J 0.9900 . ? C206 C207 1.520(4) . ? C206 H20K 0.9900 . ? C206 H20L 0.9900 . ? C207 C208 1.515(4) . ? C207 H20M 0.9900 . ? C207 H20N 0.9900 . ? C208 C209 1.514(4) . ? C208 H20O 0.9900 . ? C208 H20P 0.9900 . ? C209 C210 1.521(4) . ? C209 H20Q 0.9900 . ? C209 H20R 0.9900 . ? C210 C211 1.494(4) . ? C210 H21A 0.9900 . ? C210 H21B 0.9900 . ? C211 C212 1.509(4) . ? C211 H21C 0.9900 . ? C211 H21D 0.9900 . ? C212 C213 1.506(4) . ? C212 H21E 0.9900 . ? C212 H21F 0.9900 . ? C213 C214 1.509(4) . ? C213 H21G 0.9900 . ? C213 H21H 0.9900 . ? C214 C215 1.495(4) . ? C214 H21I 0.9900 . ? C214 H21J 0.9900 . ? C215 C216 1.507(4) . ? C215 H21K 0.9900 . ? C215 H21L 0.9900 . ? C216 C217 1.506(5) . ? C216 H21M 0.9900 . ? C216 H21N 0.9900 . ? C217 C218 1.508(5) . ? C217 H21O 0.9900 . ? C217 H21P 0.9900 . ? C218 H21Q 0.9800 . ? C218 H21R 0.9800 . ? C218 H21S 0.9800 . ? C2 C36 1.512(5) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? O3 C31 1.399(4) . ? O3 C301 1.428(4) . ? C31 C32 1.390(5) . ? C31 C36 1.394(5) . ? C32 C33 1.386(5) . ? C32 C3 1.513(4) . ? C33 C34 1.377(5) . ? C33 H33 0.9500 . ? C34 C35 1.371(5) . ? C34 H34 0.9500 . ? C35 C36 1.385(5) . ? C35 H35 0.9500 . ? C301 C302 1.491(5) . ? C301 H30A 0.9900 . ? C301 H30B 0.9900 . ? C302 C303 1.505(4) . ? C302 H30C 0.9900 . ? C302 H30D 0.9900 . ? C303 C304 1.517(5) . ? C303 H30E 0.9900 . ? C303 H30F 0.9900 . ? C304 C305 1.505(4) . ? C304 H30G 0.9900 . ? C304 H30H 0.9900 . ? C305 C306 1.495(5) . ? C305 H30I 0.9900 . ? C305 H30J 0.9900 . ? C306 C307 1.505(4) . ? C306 H30K 0.9900 . ? C306 H30L 0.9900 . ? C307 C308 1.520(5) . ? C307 H30M 0.9900 . ? C307 H30N 0.9900 . ? C308 C309 1.506(4) . ? C308 H30O 0.9900 . ? C308 H30P 0.9900 . ? C309 C310 1.502(5) . ? C309 H30Q 0.9900 . ? C309 H30R 0.9900 . ? C310 C311 1.502(4) . ? C310 H31A 0.9900 . ? C310 H31B 0.9900 . ? C311 C312 1.506(5) . ? C311 H31C 0.9900 . ? C311 H31D 0.9900 . ? C312 C313 1.497(4) . ? C312 H31E 0.9900 . ? C312 H31F 0.9900 . ? C313 C314 1.514(5) . ? C313 H31G 0.9900 . ? C313 H31H 0.9900 . ? C314 C315 1.487(2) . ? C314 H31I 0.9900 . ? C314 H31J 0.9900 . ? C315 C316 1.485(2) . ? C315 H31K 0.9900 . ? C315 H31L 0.9900 . ? C316 C317 1.492(2) . ? C316 H31M 0.9900 . ? C316 H31N 0.9900 . ? C317 C318 1.511(2) . ? C317 H31O 0.9900 . ? C317 H31P 0.9900 . ? C318 H31Q 0.9800 . ? C318 H31R 0.9800 . ? C318 H31S 0.9800 . ? C35' C36' 1.483(2) . ? C35' H35A 0.9900 . ? C35' H35B 0.9900 . ? C36' C37' 1.474(2) . ? C36' H36A 0.9900 . ? C36' H36B 0.9900 . ? C37' C38' 1.517(2) . ? C37' H37A 0.9900 . ? C37' H37B 0.9900 . ? C38' H38A 0.9800 . ? C38' H38B 0.9800 . ? C38' H38C 0.9800 . ? C3 C16 1.502(5) 2 ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? 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 C11 O1 C101 114.4(3) . . ? C12 C11 C16 121.7(4) . . ? C12 C11 O1 121.1(4) . . ? C16 C11 O1 117.0(4) . . ? C11 C12 C13 118.8(4) . . ? C11 C12 C1 121.0(4) . . ? C13 C12 C1 120.2(4) . . ? C14 C13 C12 120.7(4) . . ? C14 C13 H13 119.7 . . ? C12 C13 H13 119.7 . . ? C13 C14 C15 119.2(4) . . ? C13 C14 H14 120.4 . . ? C15 C14 H14 120.4 . . ? C16 C15 C14 122.1(4) . . ? C16 C15 H15 119.0 . . ? C14 C15 H15 119.0 . . ? C15 C16 C11 117.5(4) . . ? C15 C16 C3 121.2(4) . 2 ? C11 C16 C3 121.3(4) . 2 ? O1 C101 C102 106.7(3) . . ? O1 C101 H10A 110.4 . . ? C102 C101 H10A 110.4 . . ? O1 C101 H10B 110.4 . . ? C102 C101 H10B 110.4 . . ? H10A C101 H10B 108.6 . . ? C101 C102 C103 116.3(3) . . ? C101 C102 H10C 108.2 . . ? C103 C102 H10C 108.2 . . ? C101 C102 H10D 108.2 . . ? C103 C102 H10D 108.2 . . ? H10C C102 H10D 107.4 . . ? C102 C103 C104 112.0(3) . . ? C102 C103 H10E 109.2 . . ? C104 C103 H10E 109.2 . . ? C102 C103 H10F 109.2 . . ? C104 C103 H10F 109.2 . . ? H10E C103 H10F 107.9 . . ? C105 C104 C103 116.8(3) . . ? C105 C104 H10G 108.1 . . ? C103 C104 H10G 108.1 . . ? C105 C104 H10H 108.1 . . ? C103 C104 H10H 108.1 . . ? H10G C104 H10H 107.3 . . ? C106 C105 C104 112.9(3) . . ? C106 C105 H10I 109.0 . . ? C104 C105 H10I 109.0 . . ? C106 C105 H10J 109.0 . . ? C104 C105 H10J 109.0 . . ? H10I C105 H10J 107.8 . . ? C105 C106 C107 116.2(3) . . ? C105 C106 H10K 108.2 . . ? C107 C106 H10K 108.2 . . ? C105 C106 H10L 108.2 . . ? C107 C106 H10L 108.2 . . ? H10K C106 H10L 107.4 . . ? C108 C107 C106 113.9(3) . . ? C108 C107 H10M 108.8 . . ? C106 C107 H10M 108.8 . . ? C108 C107 H10N 108.8 . . ? C106 C107 H10N 108.8 . . ? H10M C107 H10N 107.7 . . ? C107 C108 C109 115.1(3) . . ? C107 C108 H10O 108.5 . . ? C109 C108 H10O 108.5 . . ? C107 C108 H10P 108.5 . . ? C109 C108 H10P 108.5 . . ? H10O C108 H10P 107.5 . . ? C108 C109 C110 114.0(3) . . ? C108 C109 H10Q 108.8 . . ? C110 C109 H10Q 108.8 . . ? C108 C109 H10R 108.8 . . ? C110 C109 H10R 108.8 . . ? H10Q C109 H10R 107.7 . . ? C111 C110 C109 114.4(3) . . ? C111 C110 H11A 108.7 . . ? C109 C110 H11A 108.7 . . ? C111 C110 H11B 108.7 . . ? C109 C110 H11B 108.7 . . ? H11A C110 H11B 107.6 . . ? C112 C111 C110 113.9(3) . . ? C112 C111 H11C 108.8 . . ? C110 C111 H11C 108.8 . . ? C112 C111 H11D 108.8 . . ? C110 C111 H11D 108.8 . . ? H11C C111 H11D 107.7 . . ? C111 C112 C113 115.4(3) . . ? C111 C112 H11E 108.4 . . ? C113 C112 H11E 108.4 . . ? C111 C112 H11F 108.4 . . ? C113 C112 H11F 108.4 . . ? H11E C112 H11F 107.5 . . ? C112 C113 C114 114.0(3) . . ? C112 C113 H11G 108.7 . . ? C114 C113 H11G 108.7 . . ? C112 C113 H11H 108.7 . . ? C114 C113 H11H 108.7 . . ? H11G C113 H11H 107.6 . . ? C113 C114 C115 114.2(3) . . ? C113 C114 H11I 108.7 . . ? C115 C114 H11I 108.7 . . ? C113 C114 H11J 108.7 . . ? C115 C114 H11J 108.7 . . ? H11I C114 H11J 107.6 . . ? C116 C115 C114 113.1(3) . . ? C116 C115 H11K 109.0 . . ? C114 C115 H11K 109.0 . . ? C116 C115 H11L 109.0 . . ? C114 C115 H11L 109.0 . . ? H11K C115 H11L 107.8 . . ? C117 C116 C115 114.4(3) . . ? C117 C116 H11M 108.7 . . ? C115 C116 H11M 108.7 . . ? C117 C116 H11N 108.7 . . ? C115 C116 H11N 108.7 . . ? H11M C116 H11N 107.6 . . ? C116 C117 C118 113.4(4) . . ? C116 C117 H11O 108.9 . . ? C118 C117 H11O 108.9 . . ? C116 C117 H11P 108.9 . . ? C118 C117 H11P 108.9 . . ? H11O C117 H11P 107.7 . . ? C117 C118 H11Q 109.5 . . ? C117 C118 H11R 109.5 . . ? H11Q C118 H11R 109.5 . . ? C117 C118 H11S 109.5 . . ? H11Q C118 H11S 109.5 . . ? H11R C118 H11S 109.5 . . ? C26 C1 C12 114.3(4) . . ? C26 C1 H1A 108.7 . . ? C12 C1 H1A 108.7 . . ? C26 C1 H1B 108.7 . . ? C12 C1 H1B 108.7 . . ? H1A C1 H1B 107.6 . . ? C21 O2 C201 117.2(3) . . ? O2 C21 C22 120.7(4) . . ? O2 C21 C26 117.3(4) . . ? C22 C21 C26 121.6(4) . . ? C21 C22 C23 117.9(4) . . ? C21 C22 C2 120.8(4) . . ? C23 C22 C2 121.3(4) . . ? C24 C23 C22 121.3(4) . . ? C24 C23 H23 119.3 . . ? C22 C23 H23 119.3 . . ? C25 C24 C23 119.1(4) . . ? C25 C24 H24 120.4 . . ? C23 C24 H24 120.4 . . ? C24 C25 C26 122.6(4) . . ? C24 C25 H25 118.7 . . ? C26 C25 H25 118.7 . . ? C25 C26 C21 117.4(4) . . ? C25 C26 C1 123.0(4) . . ? C21 C26 C1 119.6(4) . . ? O2 C201 C202 106.9(3) . . ? O2 C201 H20A 110.3 . . ? C202 C201 H20A 110.3 . . ? O2 C201 H20B 110.3 . . ? C202 C201 H20B 110.3 . . ? H20A C201 H20B 108.6 . . ? C201 C202 C203 114.6(3) . . ? C201 C202 H20C 108.6 . . ? C203 C202 H20C 108.6 . . ? C201 C202 H20D 108.6 . . ? C203 C202 H20D 108.6 . . ? H20C C202 H20D 107.6 . . ? C204 C203 C202 113.6(3) . . ? C204 C203 H20E 108.8 . . ? C202 C203 H20E 108.8 . . ? C204 C203 H20F 108.8 . . ? C202 C203 H20F 108.8 . . ? H20E C203 H20F 107.7 . . ? C203 C204 C205 115.3(3) . . ? C203 C204 H20G 108.4 . . ? C205 C204 H20G 108.4 . . ? C203 C204 H20H 108.4 . . ? C205 C204 H20H 108.4 . . ? H20G C204 H20H 107.5 . . ? C204 C205 C206 114.2(3) . . ? C204 C205 H20I 108.7 . . ? C206 C205 H20I 108.7 . . ? C204 C205 H20J 108.7 . . ? C206 C205 H20J 108.7 . . ? H20I C205 H20J 107.6 . . ? C205 C206 C207 114.5(3) . . ? C205 C206 H20K 108.6 . . ? C207 C206 H20K 108.6 . . ? C205 C206 H20L 108.6 . . ? C207 C206 H20L 108.6 . . ? H20K C206 H20L 107.6 . . ? C208 C207 C206 114.3(3) . . ? C208 C207 H20M 108.7 . . ? C206 C207 H20M 108.7 . . ? C208 C207 H20N 108.7 . . ? C206 C207 H20N 108.7 . . ? H20M C207 H20N 107.6 . . ? C209 C208 C207 114.3(3) . . ? C209 C208 H20O 108.7 . . ? C207 C208 H20O 108.7 . . ? C209 C208 H20P 108.7 . . ? C207 C208 H20P 108.7 . . ? H20O C208 H20P 107.6 . . ? C208 C209 C210 115.4(3) . . ? C208 C209 H20Q 108.4 . . ? C210 C209 H20Q 108.4 . . ? C208 C209 H20R 108.4 . . ? C210 C209 H20R 108.4 . . ? H20Q C209 H20R 107.5 . . ? C211 C210 C209 114.9(3) . . ? C211 C210 H21A 108.5 . . ? C209 C210 H21A 108.5 . . ? C211 C210 H21B 108.5 . . ? C209 C210 H21B 108.5 . . ? H21A C210 H21B 107.5 . . ? C210 C211 C212 115.5(3) . . ? C210 C211 H21C 108.4 . . ? C212 C211 H21C 108.4 . . ? C210 C211 H21D 108.4 . . ? C212 C211 H21D 108.4 . . ? H21C C211 H21D 107.5 . . ? C213 C212 C211 115.3(3) . . ? C213 C212 H21E 108.5 . . ? C211 C212 H21E 108.5 . . ? C213 C212 H21F 108.5 . . ? C211 C212 H21F 108.5 . . ? H21E C212 H21F 107.5 . . ? C212 C213 C214 115.7(3) . . ? C212 C213 H21G 108.4 . . ? C214 C213 H21G 108.4 . . ? C212 C213 H21H 108.4 . . ? C214 C213 H21H 108.4 . . ? H21G C213 H21H 107.4 . . ? C215 C214 C213 115.1(3) . . ? C215 C214 H21I 108.5 . . ? C213 C214 H21I 108.5 . . ? C215 C214 H21J 108.5 . . ? C213 C214 H21J 108.5 . . ? H21I C214 H21J 107.5 . . ? C214 C215 C216 115.5(3) . . ? C214 C215 H21K 108.4 . . ? C216 C215 H21K 108.4 . . ? C214 C215 H21L 108.4 . . ? C216 C215 H21L 108.4 . . ? H21K C215 H21L 107.5 . . ? C217 C216 C215 115.1(3) . . ? C217 C216 H21M 108.5 . . ? C215 C216 H21M 108.5 . . ? C217 C216 H21N 108.5 . . ? C215 C216 H21N 108.5 . . ? H21M C216 H21N 107.5 . . ? C216 C217 C218 114.7(4) . . ? C216 C217 H21O 108.6 . . ? C218 C217 H21O 108.6 . . ? C216 C217 H21P 108.6 . . ? C218 C217 H21P 108.6 . . ? H21O C217 H21P 107.6 . . ? C217 C218 H21Q 109.5 . . ? C217 C218 H21R 109.5 . . ? H21Q C218 H21R 109.5 . . ? C217 C218 H21S 109.5 . . ? H21Q C218 H21S 109.5 . . ? H21R C218 H21S 109.5 . . ? C22 C2 C36 115.7(3) . . ? C22 C2 H2A 108.4 . . ? C36 C2 H2A 108.4 . . ? C22 C2 H2B 108.4 . . ? C36 C2 H2B 108.4 . . ? H2A C2 H2B 107.4 . . ? C31 O3 C301 115.1(3) . . ? C32 C31 C36 122.5(4) . . ? C32 C31 O3 118.9(4) . . ? C36 C31 O3 118.3(4) . . ? C33 C32 C31 118.0(4) . . ? C33 C32 C3 122.1(4) . . ? C31 C32 C3 119.8(4) . . ? C34 C33 C32 120.6(4) . . ? C34 C33 H33 119.7 . . ? C32 C33 H33 119.7 . . ? C35 C34 C33 120.1(4) . . ? C35 C34 H34 120.0 . . ? C33 C34 H34 120.0 . . ? C34 C35 C36 121.8(4) . . ? C34 C35 H35 119.1 . . ? C36 C35 H35 119.1 . . ? C35 C36 C31 117.0(4) . . ? C35 C36 C2 122.4(4) . . ? C31 C36 C2 120.6(4) . . ? O3 C301 C302 108.1(3) . . ? O3 C301 H30A 110.1 . . ? C302 C301 H30A 110.1 . . ? O3 C301 H30B 110.1 . . ? C302 C301 H30B 110.1 . . ? H30A C301 H30B 108.4 . . ? C301 C302 C303 114.0(4) . . ? C301 C302 H30C 108.8 . . ? C303 C302 H30C 108.8 . . ? C301 C302 H30D 108.8 . . ? C303 C302 H30D 108.8 . . ? H30C C302 H30D 107.6 . . ? C302 C303 C304 113.2(3) . . ? C302 C303 H30E 108.9 . . ? C304 C303 H30E 108.9 . . ? C302 C303 H30F 108.9 . . ? C304 C303 H30F 108.9 . . ? H30E C303 H30F 107.7 . . ? C305 C304 C303 114.2(3) . . ? C305 C304 H30G 108.7 . . ? C303 C304 H30G 108.7 . . ? C305 C304 H30H 108.7 . . ? C303 C304 H30H 108.7 . . ? H30G C304 H30H 107.6 . . ? C306 C305 C304 113.8(3) . . ? C306 C305 H30I 108.8 . . ? C304 C305 H30I 108.8 . . ? C306 C305 H30J 108.8 . . ? C304 C305 H30J 108.8 . . ? H30I C305 H30J 107.7 . . ? C305 C306 C307 115.5(4) . . ? C305 C306 H30K 108.4 . . ? C307 C306 H30K 108.4 . . ? C305 C306 H30L 108.4 . . ? C307 C306 H30L 108.4 . . ? H30K C306 H30L 107.5 . . ? C306 C307 C308 114.3(4) . . ? C306 C307 H30M 108.7 . . ? C308 C307 H30M 108.7 . . ? C306 C307 H30N 108.7 . . ? C308 C307 H30N 108.7 . . ? H30M C307 H30N 107.6 . . ? C309 C308 C307 115.2(4) . . ? C309 C308 H30O 108.5 . . ? C307 C308 H30O 108.5 . . ? C309 C308 H30P 108.5 . . ? C307 C308 H30P 108.5 . . ? H30O C308 H30P 107.5 . . ? C310 C309 C308 115.1(4) . . ? C310 C309 H30Q 108.5 . . ? C308 C309 H30Q 108.5 . . ? C310 C309 H30R 108.5 . . ? C308 C309 H30R 108.5 . . ? H30Q C309 H30R 107.5 . . ? C311 C310 C309 115.3(4) . . ? C311 C310 H31A 108.5 . . ? C309 C310 H31A 108.5 . . ? C311 C310 H31B 108.5 . . ? C309 C310 H31B 108.5 . . ? H31A C310 H31B 107.5 . . ? C310 C311 C312 115.1(4) . . ? C310 C311 H31C 108.5 . . ? C312 C311 H31C 108.5 . . ? C310 C311 H31D 108.5 . . ? C312 C311 H31D 108.5 . . ? H31C C311 H31D 107.5 . . ? C313 C312 C311 116.4(3) . . ? C313 C312 H31E 108.2 . . ? C311 C312 H31E 108.2 . . ? C313 C312 H31F 108.2 . . ? C311 C312 H31F 108.2 . . ? H31E C312 H31F 107.3 . . ? C312 C313 C314 116.0(3) . . ? C312 C313 H31G 108.3 . . ? C314 C313 H31G 108.3 . . ? C312 C313 H31H 108.3 . . ? C314 C313 H31H 108.3 . . ? H31G C313 H31H 107.4 . . ? C315 C314 C313 116.2(4) . . ? C315 C314 H31I 108.2 . . ? C313 C314 H31I 108.2 . . ? C315 C314 H31J 108.2 . . ? C313 C314 H31J 108.2 . . ? H31I C314 H31J 107.4 . . ? C316 C315 C314 115.8(3) . . ? C316 C315 H31K 108.3 . . ? C314 C315 H31K 108.3 . . ? C316 C315 H31L 108.3 . . ? C314 C315 H31L 108.3 . . ? H31K C315 H31L 107.4 . . ? C315 C316 C317 116.9(4) . . ? C315 C316 H31M 108.1 . . ? C317 C316 H31M 108.1 . . ? C315 C316 H31N 108.1 . . ? C317 C316 H31N 108.1 . . ? H31M C316 H31N 107.3 . . ? C316 C317 C318 111.2(4) . . ? C316 C317 H31O 109.4 . . ? C318 C317 H31O 109.4 . . ? C316 C317 H31P 109.4 . . ? C318 C317 H31P 109.4 . . ? H31O C317 H31P 108.0 . . ? C317 C318 H31Q 109.5 . . ? C317 C318 H31R 109.5 . . ? H31Q C318 H31R 109.5 . . ? C317 C318 H31S 109.5 . . ? H31Q C318 H31S 109.5 . . ? H31R C318 H31S 109.5 . . ? C36' C35' H35A 108.1 . . ? C36' C35' H35B 108.1 . . ? H35A C35' H35B 107.3 . . ? C37' C36' C35' 118.7(4) . . ? C37' C36' H36A 107.7 . . ? C35' C36' H36A 107.7 . . ? C37' C36' H36B 107.7 . . ? C35' C36' H36B 107.7 . . ? H36A C36' H36B 107.1 . . ? C36' C37' C38' 119.7(4) . . ? C36' C37' H37A 107.4 . . ? C38' C37' H37A 107.4 . . ? C36' C37' H37B 107.4 . . ? C38' C37' H37B 107.4 . . ? H37A C37' H37B 106.9 . . ? C37' C38' H38A 109.5 . . ? C37' C38' H38B 109.5 . . ? H38A C38' H38B 109.5 . . ? C37' C38' H38C 109.5 . . ? H38A C38' H38C 109.5 . . ? H38B C38' H38C 109.5 . . ? C16 C3 C32 113.6(3) 2 . ? C16 C3 H3A 108.8 2 . ? C32 C3 H3A 108.8 . . ? C16 C3 H3B 108.8 2 . ? C32 C3 H3B 108.8 . . ? H3A C3 H3B 107.7 . . ? 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 C101 O1 C11 C12 -79.4(4) . . . . ? C101 O1 C11 C16 106.1(4) . . . . ? C16 C11 C12 C13 -0.4(5) . . . . ? O1 C11 C12 C13 -174.6(3) . . . . ? C16 C11 C12 C1 178.5(3) . . . . ? O1 C11 C12 C1 4.2(5) . . . . ? C11 C12 C13 C14 0.0(6) . . . . ? C1 C12 C13 C14 -178.9(4) . . . . ? C12 C13 C14 C15 0.3(6) . . . . ? C13 C14 C15 C16 -0.1(6) . . . . ? C14 C15 C16 C11 -0.3(6) . . . . ? C14 C15 C16 C3 179.9(3) . . . 2 ? C12 C11 C16 C15 0.5(6) . . . . ? O1 C11 C16 C15 175.0(3) . . . . ? C12 C11 C16 C3 -179.7(3) . . . 2 ? O1 C11 C16 C3 -5.2(5) . . . 2 ? C11 O1 C101 C102 -167.1(3) . . . . ? O1 C101 C102 C103 -56.9(5) . . . . ? C101 C102 C103 C104 -179.8(3) . . . . ? C102 C103 C104 C105 -176.7(3) . . . . ? C103 C104 C105 C106 179.4(3) . . . . ? C104 C105 C106 C107 -176.9(3) . . . . ? C105 C106 C107 C108 179.4(3) . . . . ? C106 C107 C108 C109 -178.9(3) . . . . ? C107 C108 C109 C110 179.5(3) . . . . ? C108 C109 C110 C111 179.5(3) . . . . ? C109 C110 C111 C112 179.4(3) . . . . ? C110 C111 C112 C113 177.5(3) . . . . ? C111 C112 C113 C114 -177.7(3) . . . . ? C112 C113 C114 C115 177.8(3) . . . . ? C113 C114 C115 C116 179.4(3) . . . . ? C114 C115 C116 C117 -178.9(4) . . . . ? C115 C116 C117 C118 180.0(4) . . . . ? C11 C12 C1 C26 -142.1(4) . . . . ? C13 C12 C1 C26 36.7(5) . . . . ? C201 O2 C21 C22 82.9(5) . . . . ? C201 O2 C21 C26 -103.5(4) . . . . ? O2 C21 C22 C23 173.8(4) . . . . ? C26 C21 C22 C23 0.4(6) . . . . ? O2 C21 C22 C2 -3.3(6) . . . . ? C26 C21 C22 C2 -176.6(4) . . . . ? C21 C22 C23 C24 1.4(6) . . . . ? C2 C22 C23 C24 178.4(4) . . . . ? C22 C23 C24 C25 -2.1(7) . . . . ? C23 C24 C25 C26 1.1(7) . . . . ? C24 C25 C26 C21 0.7(6) . . . . ? C24 C25 C26 C1 178.7(4) . . . . ? O2 C21 C26 C25 -175.0(4) . . . . ? C22 C21 C26 C25 -1.4(6) . . . . ? O2 C21 C26 C1 6.9(6) . . . . ? C22 C21 C26 C1 -179.5(4) . . . . ? C12 C1 C26 C25 -100.7(5) . . . . ? C12 C1 C26 C21 77.3(5) . . . . ? C21 O2 C201 C202 173.6(3) . . . . ? O2 C201 C202 C203 68.6(4) . . . . ? C201 C202 C203 C204 -169.4(3) . . . . ? C202 C203 C204 C205 178.2(3) . . . . ? C203 C204 C205 C206 -171.2(3) . . . . ? C204 C205 C206 C207 -179.7(3) . . . . ? C205 C206 C207 C208 -177.3(3) . . . . ? C206 C207 C208 C209 -179.9(3) . . . . ? C207 C208 C209 C210 -178.9(3) . . . . ? C208 C209 C210 C211 -177.1(3) . . . . ? C209 C210 C211 C212 179.9(3) . . . . ? C210 C211 C212 C213 -179.1(3) . . . . ? C211 C212 C213 C214 179.9(3) . . . . ? C212 C213 C214 C215 -178.3(3) . . . . ? C213 C214 C215 C216 179.5(3) . . . . ? C214 C215 C216 C217 179.6(4) . . . . ? C215 C216 C217 C218 -179.7(4) . . . . ? C21 C22 C2 C36 -91.6(5) . . . . ? C23 C22 C2 C36 91.4(5) . . . . ? C301 O3 C31 C32 -106.9(4) . . . . ? C301 O3 C31 C36 79.1(4) . . . . ? C36 C31 C32 C33 -2.3(6) . . . . ? O3 C31 C32 C33 -176.0(3) . . . . ? C36 C31 C32 C3 179.8(3) . . . . ? O3 C31 C32 C3 6.0(5) . . . . ? C31 C32 C33 C34 2.6(6) . . . . ? C3 C32 C33 C34 -179.5(4) . . . . ? C32 C33 C34 C35 -1.3(6) . . . . ? C33 C34 C35 C36 -0.4(6) . . . . ? C34 C35 C36 C31 0.7(6) . . . . ? C34 C35 C36 C2 -179.5(4) . . . . ? C32 C31 C36 C35 0.6(6) . . . . ? O3 C31 C36 C35 174.4(3) . . . . ? C32 C31 C36 C2 -179.2(4) . . . . ? O3 C31 C36 C2 -5.4(5) . . . . ? C22 C2 C36 C35 -20.4(6) . . . . ? C22 C2 C36 C31 159.4(4) . . . . ? C31 O3 C301 C302 -154.4(3) . . . . ? O3 C301 C302 C303 -62.8(4) . . . . ? C301 C302 C303 C304 -171.7(3) . . . . ? C302 C303 C304 C305 173.2(3) . . . . ? C303 C304 C305 C306 -175.8(4) . . . . ? C304 C305 C306 C307 178.0(3) . . . . ? C305 C306 C307 C308 -175.4(4) . . . . ? C306 C307 C308 C309 178.3(3) . . . . ? C307 C308 C309 C310 -179.5(4) . . . . ? C308 C309 C310 C311 179.8(4) . . . . ? C309 C310 C311 C312 179.9(4) . . . . ? C310 C311 C312 C313 -179.9(4) . . . . ? C311 C312 C313 C314 -178.3(4) . . . . ? C312 C313 C314 C315 -171.3(6) . . . . ? C313 C314 C315 C316 171.1(7) . . . . ? C314 C315 C316 C317 -177.8(6) . . . . ? C315 C316 C317 C318 -86.5(9) . . . . ? C35' C36' C37' C38' 72.5(11) . . . . ? C33 C32 C3 C16 96.9(4) . . . 2 ? C31 C32 C3 C16 -85.2(5) . . . 2 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.576 _refine_diff_density_min -0.543 _refine_diff_density_rms 0.044 data_300 _database_code_depnum_ccdc_archive 'CCDC 631021' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C150 H252 O6' _chemical_formula_sum 'C150 H252 O6' _chemical_formula_weight 2151.52 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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.401(2) _cell_length_b 12.239(4) _cell_length_c 23.312(6) _cell_angle_alpha 87.29(2) _cell_angle_beta 83.32(2) _cell_angle_gamma 82.89(2) _cell_volume 3485.2(16) _cell_formula_units_Z 1 _cell_measurement_temperature 300(2) _cell_measurement_reflns_used 3762 _cell_measurement_theta_min 2.5328 _cell_measurement_theta_max 24.9999 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.025 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1200 _exptl_absorpt_coefficient_mu 0.060 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8609 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET) (compiled Jun 12 2006,17:01:16) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 300(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur-S, Sapphire CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0009 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 60906 _diffrn_reflns_av_R_equivalents 0.0770 _diffrn_reflns_av_sigmaI/netI 0.1559 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 25.00 _reflns_number_total 12262 _reflns_number_gt 2187 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET) (compiled Jun 12 2006,17:01:16) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET) (compiled Jun 12 2006,17:01:16) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET) (compiled Jun 12 2006,17:01:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _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^)+(0.0170P)^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_number_reflns 12262 _refine_ls_number_parameters 690 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.3251 _refine_ls_R_factor_gt 0.0604 _refine_ls_wR_factor_ref 0.1174 _refine_ls_wR_factor_gt 0.0877 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.001 _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 -0.1021(2) -0.3066(2) 0.12478(15) 0.0943(9) Uani 1 1 d . . . C11 C -0.0551(6) -0.3328(3) 0.0695(2) 0.0816(15) Uani 1 1 d . . . C12 C 0.0550(6) -0.3590(3) 0.0569(3) 0.0855(15) Uani 1 1 d . . . C13 C 0.0962(4) -0.3765(3) 0.0001(3) 0.0968(17) Uani 1 1 d . . . H13 H 0.1712 -0.3938 -0.0092 0.116 Uiso 1 1 calc R . . C14 C 0.0290(6) -0.3690(3) -0.0429(2) 0.1030(18) Uani 1 1 d . . . H14 H 0.0577 -0.3820 -0.0810 0.124 Uiso 1 1 calc R . . C15 C -0.0820(5) -0.3417(3) -0.0290(3) 0.1016(17) Uani 1 1 d . . . H15 H -0.1282 -0.3362 -0.0579 0.122 Uiso 1 1 calc R . . C16 C -0.1246(5) -0.3229(3) 0.0267(3) 0.0891(16) Uani 1 1 d . . . C101 C -0.1137(3) -0.3972(3) 0.1636(2) 0.1105(17) Uani 1 1 d . . . H10A H -0.0425 -0.4315 0.1725 0.133 Uiso 1 1 calc R . . H10B H -0.1501 -0.4516 0.1467 0.133 Uiso 1 1 calc R . . C102 C -0.1808(4) -0.3545(3) 0.21743(18) 0.1149(17) Uani 1 1 d . . . H10C H -0.2542 -0.3300 0.2079 0.138 Uiso 1 1 calc R . . H10D H -0.1859 -0.4157 0.2452 0.138 Uiso 1 1 calc R . . C103 C -0.1427(3) -0.2645(3) 0.24588(18) 0.1133(17) Uani 1 1 d . . . H10E H -0.1415 -0.2012 0.2193 0.136 Uiso 1 1 calc R . . H10F H -0.0683 -0.2870 0.2544 0.136 Uiso 1 1 calc R . . C104 C -0.2113(3) -0.2306(3) 0.30064(18) 0.1176(17) Uani 1 1 d . . . H10G H -0.2867 -0.2176 0.2923 0.141 Uiso 1 1 calc R . . H10H H -0.2060 -0.2929 0.3279 0.141 Uiso 1 1 calc R . . C105 C -0.1884(3) -0.1340(3) 0.33000(19) 0.1193(17) Uani 1 1 d . . . H10I H -0.1937 -0.0711 0.3032 0.143 Uiso 1 1 calc R . . H10J H -0.1135 -0.1467 0.3392 0.143 Uiso 1 1 calc R . . C106 C -0.2608(4) -0.1050(3) 0.38412(18) 0.1169(17) Uani 1 1 d . . . H10K H -0.3359 -0.0967 0.3751 0.140 Uiso 1 1 calc R . . H10L H -0.2526 -0.1671 0.4114 0.140 Uiso 1 1 calc R . . C107 C -0.2441(4) -0.0044(3) 0.41393(19) 0.1204(18) Uani 1 1 d . . . H10M H -0.1702 -0.0134 0.4247 0.144 Uiso 1 1 calc R . . H10N H -0.2501 0.0578 0.3866 0.144 Uiso 1 1 calc R . . C108 C -0.3204(4) 0.0226(3) 0.46598(18) 0.1204(18) Uani 1 1 d . . . H10O H -0.3136 -0.0396 0.4932 0.144 Uiso 1 1 calc R . . H10P H -0.3942 0.0301 0.4551 0.144 Uiso 1 1 calc R . . C109 C -0.3076(4) 0.1229(3) 0.49642(19) 0.1234(17) Uani 1 1 d . . . H10Q H -0.2343 0.1150 0.5080 0.148 Uiso 1 1 calc R . . H10R H -0.3131 0.1851 0.4691 0.148 Uiso 1 1 calc R . . C110 C -0.3856(3) 0.1503(3) 0.54783(18) 0.1213(18) Uani 1 1 d . . . H11A H -0.3806 0.0878 0.5750 0.146 Uiso 1 1 calc R . . H11B H -0.4588 0.1588 0.5361 0.146 Uiso 1 1 calc R . . C111 C -0.3728(4) 0.2499(3) 0.57887(18) 0.1241(18) Uani 1 1 d . . . H11C H -0.2997 0.2413 0.5907 0.149 Uiso 1 1 calc R . . H11D H -0.3777 0.3124 0.5517 0.149 Uiso 1 1 calc R . . C112 C -0.4515(3) 0.2771(3) 0.63043(19) 0.1212(18) Uani 1 1 d . . . H11E H -0.5243 0.2875 0.6182 0.145 Uiso 1 1 calc R . . H11F H -0.4481 0.2135 0.6569 0.145 Uiso 1 1 calc R . . C113 C -0.4386(3) 0.3739(3) 0.66298(19) 0.1191(17) Uani 1 1 d . . . H11G H -0.4459 0.4382 0.6371 0.143 Uiso 1 1 calc R . . H11H H -0.3646 0.3654 0.6736 0.143 Uiso 1 1 calc R . . C114 C -0.5144(4) 0.3971(4) 0.71599(19) 0.1309(19) Uani 1 1 d . . . H11I H -0.5882 0.4077 0.7051 0.157 Uiso 1 1 calc R . . H11J H -0.5087 0.3317 0.7412 0.157 Uiso 1 1 calc R . . C115 C -0.5006(4) 0.4913(3) 0.7499(2) 0.138(2) Uani 1 1 d . . . H11K H -0.5055 0.5568 0.7248 0.166 Uiso 1 1 calc R . . H11L H -0.4273 0.4804 0.7615 0.166 Uiso 1 1 calc R . . C116 C -0.5791(4) 0.5133(4) 0.8028(2) 0.1364(19) Uani 1 1 d . . . H11M H -0.6523 0.5235 0.7911 0.164 Uiso 1 1 calc R . . H11N H -0.5739 0.4476 0.8277 0.164 Uiso 1 1 calc R . . C117 C -0.5682(4) 0.6036(4) 0.8362(2) 0.159(2) Uani 1 1 d . . . H11O H -0.5696 0.6689 0.8109 0.190 Uiso 1 1 calc R . . H11P H -0.4966 0.5916 0.8498 0.190 Uiso 1 1 calc R . . C118 C -0.6504(4) 0.6280(3) 0.8870(2) 0.167(2) Uani 1 1 d . . . H11Q H -0.6303 0.6869 0.9077 0.250 Uiso 1 1 calc R . . H11R H -0.6530 0.5635 0.9119 0.250 Uiso 1 1 calc R . . H11S H -0.7210 0.6493 0.8741 0.250 Uiso 1 1 calc R . . C1 C 0.1285(4) -0.3679(3) 0.10422(19) 0.1056(16) Uani 1 1 d . . . H1A H 0.0921 -0.3249 0.1364 0.127 Uiso 1 1 calc R . . H1B H 0.1397 -0.4442 0.1177 0.127 Uiso 1 1 calc R . . O2 O 0.1541(3) -0.1457(3) 0.10219(12) 0.1067(11) Uani 1 1 d . . . C21 C 0.2455(5) -0.2169(5) 0.0830(2) 0.0914(15) Uani 1 1 d . . . C22 C 0.3442(6) -0.1777(4) 0.0680(2) 0.0931(15) Uani 1 1 d . . . C23 C 0.4355(4) -0.2521(6) 0.05505(19) 0.1121(17) Uani 1 1 d . . . H23 H 0.5033 -0.2268 0.0457 0.135 Uiso 1 1 calc R . . C24 C 0.4279(5) -0.3621(5) 0.0558(2) 0.126(2) Uani 1 1 d . . . H24 H 0.4895 -0.4116 0.0456 0.151 Uiso 1 1 calc R . . C25 C 0.3298(6) -0.3987(4) 0.0717(2) 0.1200(19) Uani 1 1 d . . . H25 H 0.3255 -0.4741 0.0727 0.144 Uiso 1 1 calc R . . C26 C 0.2372(5) -0.3292(5) 0.08623(19) 0.0934(15) Uani 1 1 d . . . C201 C 0.0900(4) -0.0919(3) 0.05928(18) 0.1040(16) Uani 1 1 d . . . H20A H 0.0715 -0.1454 0.0337 0.125 Uiso 1 1 calc R . . H20B H 0.1301 -0.0388 0.0364 0.125 Uiso 1 1 calc R . . C202 C -0.0114(3) -0.0352(3) 0.09155(18) 0.1047(15) Uani 1 1 d . . . H20C H -0.0612 -0.0059 0.0639 0.126 Uiso 1 1 calc R . . H20D H -0.0468 -0.0893 0.1163 0.126 Uiso 1 1 calc R . . C203 C 0.0080(3) 0.0559(3) 0.12755(18) 0.1103(16) Uani 1 1 d . . . H20E H 0.0314 0.1156 0.1021 0.132 Uiso 1 1 calc R . . H20F H 0.0676 0.0297 0.1502 0.132 Uiso 1 1 calc R . . C204 C -0.0888(3) 0.1006(3) 0.16786(19) 0.1204(17) Uani 1 1 d . . . H20G H -0.1474 0.1285 0.1450 0.145 Uiso 1 1 calc R . . H20H H -0.1135 0.0401 0.1922 0.145 Uiso 1 1 calc R . . C205 C -0.0709(3) 0.1892(3) 0.20566(18) 0.1197(18) Uani 1 1 d . . . H20I H -0.0577 0.2539 0.1814 0.144 Uiso 1 1 calc R . . H20J H -0.0049 0.1657 0.2238 0.144 Uiso 1 1 calc R . . C206 C -0.1608(3) 0.2225(3) 0.25211(19) 0.1225(18) Uani 1 1 d . . . H20K H -0.2270 0.2456 0.2341 0.147 Uiso 1 1 calc R . . H20L H -0.1738 0.1580 0.2766 0.147 Uiso 1 1 calc R . . C207 C -0.1425(3) 0.3117(3) 0.28951(19) 0.1195(18) Uani 1 1 d . . . H20M H -0.1328 0.3771 0.2652 0.143 Uiso 1 1 calc R . . H20N H -0.0746 0.2899 0.3061 0.143 Uiso 1 1 calc R . . C208 C -0.2301(3) 0.3426(3) 0.33792(19) 0.1194(17) Uani 1 1 d . . . H20O H -0.2982 0.3639 0.3214 0.143 Uiso 1 1 calc R . . H20P H -0.2395 0.2774 0.3624 0.143 Uiso 1 1 calc R . . C209 C -0.2119(4) 0.4321(3) 0.37477(19) 0.1201(18) Uani 1 1 d . . . H20Q H -0.2031 0.4972 0.3502 0.144 Uiso 1 1 calc R . . H20R H -0.1433 0.4109 0.3908 0.144 Uiso 1 1 calc R . . C210 C -0.2971(4) 0.4632(3) 0.42322(19) 0.1191(17) Uani 1 1 d . . . H21A H -0.3662 0.4822 0.4074 0.143 Uiso 1 1 calc R . . H21B H -0.3043 0.3988 0.4486 0.143 Uiso 1 1 calc R . . C211 C -0.2795(3) 0.5547(3) 0.45845(18) 0.1129(17) Uani 1 1 d . . . H21C H -0.2100 0.5357 0.4738 0.136 Uiso 1 1 calc R . . H21D H -0.2725 0.6190 0.4329 0.136 Uiso 1 1 calc R . . C212 C -0.3625(4) 0.5868(3) 0.50699(19) 0.1214(18) Uani 1 1 d . . . H21E H -0.4325 0.6033 0.4918 0.146 Uiso 1 1 calc R . . H21F H -0.3675 0.5233 0.5332 0.146 Uiso 1 1 calc R . . C213 C -0.3469(3) 0.6805(3) 0.54094(19) 0.1174(17) Uani 1 1 d . . . H21G H -0.3425 0.7442 0.5148 0.141 Uiso 1 1 calc R . . H21H H -0.2766 0.6643 0.5558 0.141 Uiso 1 1 calc R . . C214 C -0.4292(4) 0.7119(3) 0.58972(19) 0.1201(17) Uani 1 1 d . . . H21I H -0.4999 0.7265 0.5751 0.144 Uiso 1 1 calc R . . H21J H -0.4323 0.6489 0.6165 0.144 Uiso 1 1 calc R . . C215 C -0.4137(4) 0.8071(3) 0.6223(2) 0.1258(18) Uani 1 1 d . . . H21K H -0.4101 0.8698 0.5954 0.151 Uiso 1 1 calc R . . H21L H -0.3431 0.7922 0.6370 0.151 Uiso 1 1 calc R . . C216 C -0.4962(4) 0.8404(4) 0.6716(2) 0.137(2) Uani 1 1 d . . . H21M H -0.5671 0.8539 0.6572 0.164 Uiso 1 1 calc R . . H21N H -0.4986 0.7785 0.6990 0.164 Uiso 1 1 calc R . . C217 C -0.4810(4) 0.9368(4) 0.7028(2) 0.153(2) Uani 1 1 d . . . H21O H -0.4802 0.9991 0.6755 0.183 Uiso 1 1 calc R . . H21P H -0.4093 0.9241 0.7164 0.183 Uiso 1 1 calc R . . C218 C -0.5616(4) 0.9685(4) 0.75246(19) 0.178(2) Uani 1 1 d . . . H21Q H -0.5406 1.0304 0.7704 0.267 Uiso 1 1 calc R . . H21R H -0.5644 0.9077 0.7799 0.267 Uiso 1 1 calc R . . H21S H -0.6323 0.9879 0.7394 0.267 Uiso 1 1 calc R . . C2 C 0.3527(3) -0.0573(4) 0.0673(2) 0.1062(16) Uani 1 1 d . . . H2A H 0.4250 -0.0468 0.0765 0.127 Uiso 1 1 calc R . . H2B H 0.2999 -0.0241 0.0974 0.127 Uiso 1 1 calc R . . O3 O 0.2822(2) 0.1688(2) 0.06170(15) 0.1007(10) Uani 1 1 d . . . C31 C 0.3026(4) 0.1154(5) 0.0098(3) 0.0902(16) Uani 1 1 d . . . C32 C 0.2812(4) 0.1737(4) -0.0406(3) 0.0904(16) Uani 1 1 d . . . C33 C 0.2974(3) 0.1195(5) -0.0913(2) 0.1028(17) Uani 1 1 d . . . H33 H 0.2879 0.1589 -0.1258 0.123 Uiso 1 1 calc R . . C34 C 0.3273(4) 0.0087(5) -0.0921(2) 0.1019(17) Uani 1 1 d . . . H34 H 0.3354 -0.0276 -0.1268 0.122 Uiso 1 1 calc R . . C35 C 0.3455(3) -0.0493(4) -0.0417(3) 0.1009(17) Uani 1 1 d . . . H35 H 0.3663 -0.1250 -0.0426 0.121 Uiso 1 1 calc R . . C36 C 0.3336(3) 0.0023(5) 0.0104(3) 0.0855(15) Uani 1 1 d . . . C301 C 0.3744(4) 0.1929(3) 0.0858(2) 0.1140(17) Uani 1 1 d . . . H30A H 0.3978 0.2609 0.0684 0.137 Uiso 1 1 calc R . . H30B H 0.4339 0.1343 0.0781 0.137 Uiso 1 1 calc R . . C302 C 0.3475(4) 0.2044(4) 0.1492(2) 0.135(2) Uani 1 1 d . . . H30C H 0.3223 0.1364 0.1655 0.162 Uiso 1 1 calc R . . H30D H 0.4141 0.2133 0.1657 0.162 Uiso 1 1 calc R . . C303 C 0.2647(4) 0.2961(3) 0.1670(2) 0.1264(19) Uani 1 1 d . . . H30E H 0.1957 0.2835 0.1542 0.152 Uiso 1 1 calc R . . H30F H 0.2860 0.3634 0.1477 0.152 Uiso 1 1 calc R . . C304 C 0.2478(4) 0.3122(4) 0.2312(2) 0.136(2) Uani 1 1 d . . . H30G H 0.2183 0.2482 0.2500 0.163 Uiso 1 1 calc R . . H30H H 0.3184 0.3156 0.2446 0.163 Uiso 1 1 calc R . . C305 C 0.1754(4) 0.4103(4) 0.2495(2) 0.1303(19) Uani 1 1 d . . . H30I H 0.1029 0.4036 0.2394 0.156 Uiso 1 1 calc R . . H30J H 0.2010 0.4736 0.2279 0.156 Uiso 1 1 calc R . . C306 C 0.1668(4) 0.4319(4) 0.3126(2) 0.138(2) Uani 1 1 d . . . H30K H 0.1383 0.3695 0.3337 0.165 Uiso 1 1 calc R . . H30L H 0.2401 0.4342 0.3228 0.165 Uiso 1 1 calc R . . C307 C 0.1002(4) 0.5307(4) 0.3326(2) 0.137(2) Uani 1 1 d . . . H30M H 0.0254 0.5256 0.3257 0.164 Uiso 1 1 calc R . . H30N H 0.1246 0.5927 0.3094 0.164 Uiso 1 1 calc R . . C308 C 0.1006(4) 0.5548(4) 0.3950(2) 0.141(2) Uani 1 1 d . . . H30O H 0.0743 0.4934 0.4181 0.169 Uiso 1 1 calc R . . H30P H 0.1759 0.5571 0.4020 0.169 Uiso 1 1 calc R . . C309 C 0.0368(4) 0.6556(4) 0.4161(2) 0.137(2) Uani 1 1 d . . . H30Q H -0.0385 0.6532 0.4092 0.164 Uiso 1 1 calc R . . H30R H 0.0629 0.7170 0.3930 0.164 Uiso 1 1 calc R . . C310 C 0.0375(4) 0.6793(4) 0.4774(2) 0.142(2) Uani 1 1 d . . . H31A H 0.0111 0.6181 0.5004 0.170 Uiso 1 1 calc R . . H31B H 0.1129 0.6812 0.4842 0.170 Uiso 1 1 calc R . . C311 C -0.0258(4) 0.7808(4) 0.4989(2) 0.141(2) Uani 1 1 d . . . H31C H -0.1013 0.7787 0.4923 0.169 Uiso 1 1 calc R . . H31D H 0.0003 0.8420 0.4756 0.169 Uiso 1 1 calc R . . C312 C -0.0241(4) 0.8044(4) 0.5596(2) 0.146(2) Uani 1 1 d . B . H31E H 0.0514 0.8073 0.5660 0.176 Uiso 1 1 calc R . . H31F H -0.0492 0.7426 0.5828 0.176 Uiso 1 1 calc R . . C313 C -0.0885(4) 0.9052(4) 0.5817(2) 0.148(2) Uani 1 1 d . . . H31G H -0.0648 0.9669 0.5579 0.178 Uiso 1 1 calc R A 1 H31H H -0.1643 0.9014 0.5763 0.178 Uiso 1 1 calc R A 1 C314 C -0.0841(4) 0.9295(3) 0.6421(2) 0.153(2) Uiso 0.50 1 d PD B 1 H31I H -0.0095 0.9412 0.6462 0.184 Uiso 0.50 1 calc PR B 1 H31J H -0.0994 0.8642 0.6653 0.184 Uiso 0.50 1 calc PR B 1 C315 C -0.1582(13) 1.0258(9) 0.6680(4) 0.160(2) Uiso 0.50 1 d PD B 1 H31K H -0.1280 1.0926 0.6537 0.191 Uiso 0.50 1 calc PR B 1 H31L H -0.2284 1.0275 0.6533 0.191 Uiso 0.50 1 calc PR B 1 C316 C -0.1788(7) 1.0303(6) 0.7328(3) 0.160(3) Uiso 0.50 1 d PD B 1 H31M H -0.1093 1.0333 0.7476 0.192 Uiso 0.50 1 calc PR B 1 H31N H -0.2052 0.9618 0.7475 0.192 Uiso 0.50 1 calc PR B 1 C317 C -0.2599(7) 1.1260(7) 0.7580(5) 0.174(3) Uiso 0.50 1 d PD B 1 H31O H -0.3229 1.1368 0.7364 0.209 Uiso 0.50 1 calc PR B 1 H31P H -0.2850 1.1079 0.7979 0.209 Uiso 0.50 1 calc PR B 1 C318 C -0.2082(8) 1.2287(7) 0.7552(5) 0.230(5) Uiso 0.50 1 d PD B 1 H31Q H -0.2586 1.2860 0.7735 0.345 Uiso 0.50 1 calc PR B 1 H31R H -0.1887 1.2499 0.7156 0.345 Uiso 0.50 1 calc PR B 1 H31S H -0.1436 1.2169 0.7749 0.345 Uiso 0.50 1 calc PR B 1 C34' C -0.0841(4) 0.9295(3) 0.6421(2) 0.153(2) Uiso 0.50 1 d PD B 2 H34A H -0.0077 0.9281 0.6478 0.184 Uiso 0.50 1 calc PR B 2 H34B H -0.1120 0.8697 0.6657 0.184 Uiso 0.50 1 calc PR B 2 C35' C -0.1436(13) 1.0355(9) 0.6652(4) 0.160(2) Uiso 0.50 1 d PD B 2 H35A H -0.2213 1.0290 0.6682 0.191 Uiso 0.50 1 calc PR B 2 H35B H -0.1297 1.0933 0.6363 0.191 Uiso 0.50 1 calc PR B 2 C36' C -0.1196(6) 1.0741(7) 0.7222(4) 0.160(3) Uiso 0.50 1 d PD B 2 H36A H -0.1165 1.0105 0.7486 0.192 Uiso 0.50 1 calc PR B 2 H36B H -0.0467 1.0965 0.7163 0.192 Uiso 0.50 1 calc PR B 2 C37' C -0.1917(7) 1.1638(8) 0.7521(5) 0.174(3) Uiso 0.50 1 d PD B 2 H37A H -0.1853 1.2290 0.7273 0.209 Uiso 0.50 1 calc PR B 2 H37B H -0.1581 1.1760 0.7864 0.209 Uiso 0.50 1 calc PR B 2 C38' C -0.3118(7) 1.1652(8) 0.7716(5) 0.230(5) Uiso 0.50 1 d PD B 2 H38A H -0.3394 1.2343 0.7889 0.345 Uiso 0.50 1 calc PR B 2 H38B H -0.3227 1.1062 0.7995 0.345 Uiso 0.50 1 calc PR B 2 H38C H -0.3501 1.1562 0.7390 0.345 Uiso 0.50 1 calc PR B 2 C3 C 0.2470(4) 0.2960(3) -0.04004(17) 0.0953(14) Uani 1 1 d . . . H3A H 0.2702 0.3288 -0.0774 0.114 Uiso 1 1 calc R . . H3B H 0.2830 0.3279 -0.0112 0.114 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 0.112(2) 0.085(2) 0.083(2) -0.010(2) 0.014(2) -0.0182(19) C11 0.101(5) 0.065(3) 0.075(5) -0.003(3) -0.002(4) -0.001(3) C12 0.103(5) 0.062(3) 0.088(5) 0.003(3) -0.006(4) -0.003(3) C13 0.106(5) 0.085(3) 0.097(5) -0.002(4) 0.010(5) -0.021(3) C14 0.136(6) 0.085(3) 0.084(5) -0.015(3) 0.004(5) -0.002(4) C15 0.116(5) 0.076(3) 0.110(6) -0.012(3) -0.007(4) -0.005(4) C16 0.095(5) 0.071(3) 0.098(5) 0.008(3) -0.004(5) -0.007(3) C101 0.135(4) 0.094(4) 0.098(4) -0.004(3) 0.019(3) -0.024(3) C102 0.171(5) 0.093(3) 0.077(4) 0.002(3) 0.016(4) -0.031(3) C103 0.153(5) 0.100(4) 0.086(4) -0.013(3) 0.006(4) -0.023(3) C104 0.176(5) 0.101(4) 0.076(4) -0.009(3) 0.008(4) -0.036(4) C105 0.151(5) 0.102(4) 0.099(4) -0.014(3) 0.004(4) -0.005(3) C106 0.170(5) 0.103(4) 0.076(4) -0.006(3) 0.004(4) -0.026(4) C107 0.163(5) 0.095(4) 0.098(4) -0.019(3) 0.006(4) -0.005(4) C108 0.168(5) 0.099(4) 0.090(4) -0.015(3) -0.001(4) -0.007(4) C109 0.169(5) 0.100(4) 0.094(4) -0.012(3) 0.009(4) -0.006(4) C110 0.166(5) 0.111(4) 0.083(4) -0.025(3) 0.010(4) -0.015(4) C111 0.165(5) 0.100(4) 0.100(4) -0.018(3) 0.009(4) 0.000(4) C112 0.144(5) 0.113(4) 0.103(4) -0.034(3) 0.006(4) -0.011(4) C113 0.145(5) 0.100(4) 0.107(4) -0.016(3) 0.007(4) -0.011(3) C114 0.153(5) 0.130(4) 0.103(4) -0.030(4) 0.030(4) -0.020(4) C115 0.157(5) 0.114(4) 0.139(5) -0.043(4) 0.022(4) -0.017(4) C116 0.166(5) 0.126(4) 0.120(5) -0.048(4) 0.013(4) -0.037(4) C117 0.159(6) 0.143(5) 0.174(6) -0.060(4) 0.024(5) -0.039(4) C118 0.165(5) 0.172(5) 0.161(6) -0.060(4) 0.028(4) -0.031(4) C1 0.101(4) 0.102(3) 0.111(5) 0.016(3) -0.006(4) -0.012(3) O2 0.107(3) 0.108(2) 0.098(3) -0.008(2) 0.001(2) 0.007(2) C21 0.082(5) 0.093(5) 0.095(4) -0.004(3) 0.003(3) -0.005(4) C22 0.097(5) 0.088(4) 0.092(4) 0.005(3) -0.003(4) -0.014(4) C23 0.081(4) 0.107(4) 0.143(5) 0.008(4) 0.006(4) -0.012(4) C24 0.103(5) 0.097(5) 0.172(5) -0.008(4) -0.004(4) 0.001(4) C25 0.104(5) 0.095(4) 0.153(5) 0.015(4) -0.008(4) 0.003(5) C26 0.088(5) 0.097(4) 0.093(4) 0.005(3) -0.005(3) -0.011(4) C201 0.107(4) 0.103(4) 0.093(4) -0.008(3) -0.002(4) 0.013(3) C202 0.104(4) 0.102(3) 0.106(4) -0.018(3) -0.018(3) 0.009(3) C203 0.122(4) 0.096(3) 0.108(4) -0.021(3) 0.005(3) -0.005(3) C204 0.113(4) 0.110(4) 0.133(5) -0.049(3) 0.001(4) 0.011(3) C205 0.150(5) 0.103(4) 0.100(4) -0.033(3) 0.008(4) 0.001(3) C206 0.146(5) 0.106(4) 0.111(4) -0.032(3) 0.002(4) 0.003(3) C207 0.150(5) 0.102(4) 0.101(4) -0.027(3) 0.001(4) 0.000(4) C208 0.143(5) 0.110(4) 0.099(4) -0.015(3) 0.004(4) -0.002(4) C209 0.162(5) 0.099(4) 0.095(4) -0.026(3) -0.003(4) 0.000(4) C210 0.166(5) 0.099(4) 0.088(4) -0.018(3) 0.006(4) -0.013(4) C211 0.132(5) 0.097(4) 0.104(4) -0.026(3) 0.004(4) -0.001(3) C212 0.155(5) 0.101(4) 0.102(4) -0.024(3) 0.014(4) -0.012(4) C213 0.145(5) 0.101(4) 0.099(4) -0.020(3) 0.008(4) -0.003(3) C214 0.153(5) 0.106(4) 0.097(4) -0.023(3) 0.011(4) -0.015(4) C215 0.159(5) 0.109(4) 0.107(5) -0.015(3) -0.005(4) -0.011(4) C216 0.171(6) 0.124(4) 0.110(5) -0.027(4) -0.005(4) 0.002(4) C217 0.210(7) 0.132(4) 0.112(5) -0.025(4) -0.009(4) -0.002(5) C218 0.226(6) 0.186(5) 0.105(5) -0.018(4) 0.001(4) 0.027(5) C2 0.115(4) 0.098(4) 0.111(5) 0.003(4) -0.023(3) -0.022(3) O3 0.103(3) 0.106(2) 0.096(3) -0.017(2) -0.010(2) -0.021(2) C31 0.089(4) 0.106(5) 0.080(5) -0.023(4) -0.009(4) -0.021(4) C32 0.074(4) 0.090(4) 0.108(5) -0.027(4) -0.005(4) -0.011(3) C33 0.101(4) 0.086(4) 0.118(5) -0.002(4) -0.001(4) -0.008(3) C34 0.096(4) 0.132(5) 0.077(4) -0.012(4) -0.003(3) -0.017(4) C35 0.085(4) 0.098(4) 0.116(5) -0.025(4) 0.010(4) -0.011(3) C36 0.078(3) 0.073(4) 0.102(5) -0.003(4) 0.005(3) -0.007(3) C301 0.128(5) 0.103(4) 0.120(5) -0.018(3) -0.032(4) -0.027(3) C302 0.177(6) 0.135(5) 0.106(5) -0.031(4) -0.046(4) -0.025(4) C303 0.151(5) 0.107(4) 0.119(5) -0.029(4) -0.017(4) 0.001(4) C304 0.168(5) 0.156(5) 0.086(4) -0.021(4) -0.009(4) -0.022(4) C305 0.142(5) 0.136(5) 0.110(5) -0.012(4) 0.005(4) -0.020(4) C306 0.165(5) 0.141(5) 0.101(5) -0.019(4) 0.016(4) -0.019(4) C307 0.153(5) 0.128(5) 0.128(5) -0.015(4) 0.002(4) -0.021(4) C308 0.175(6) 0.137(5) 0.108(5) -0.029(4) 0.002(4) -0.014(4) C309 0.155(5) 0.130(5) 0.125(5) 0.000(4) -0.017(5) -0.022(4) C310 0.164(5) 0.140(5) 0.117(5) -0.012(4) 0.008(5) -0.019(4) C311 0.176(6) 0.129(5) 0.115(5) 0.001(4) -0.007(5) -0.019(4) C312 0.173(6) 0.132(5) 0.124(5) -0.010(4) 0.011(5) -0.005(4) C313 0.187(6) 0.146(5) 0.122(5) -0.003(4) -0.047(4) -0.030(4) C3 0.107(4) 0.080(4) 0.104(4) -0.002(3) -0.016(3) -0.030(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 C11 1.387(4) . ? O1 C101 1.409(4) . ? C11 C12 1.363(5) . ? C11 C16 1.383(5) . ? C12 C13 1.380(5) . ? C12 C1 1.502(5) . ? C13 C14 1.370(5) . ? C13 H13 0.9300 . ? C14 C15 1.379(5) . ? C14 H14 0.9300 . ? C15 C16 1.363(5) . ? C15 H15 0.9300 . ? C16 C3 1.511(5) 2 ? C101 C102 1.501(4) . ? C101 H10A 0.9700 . ? C101 H10B 0.9700 . ? C102 C103 1.465(4) . ? C102 H10C 0.9700 . ? C102 H10D 0.9700 . ? C103 C104 1.495(4) . ? C103 H10E 0.9700 . ? C103 H10F 0.9700 . ? C104 C105 1.466(4) . ? C104 H10G 0.9700 . ? C104 H10H 0.9700 . ? C105 C106 1.491(4) . ? C105 H10I 0.9700 . ? C105 H10J 0.9700 . ? C106 C107 1.490(4) . ? C106 H10K 0.9700 . ? C106 H10L 0.9700 . ? C107 C108 1.473(4) . ? C107 H10M 0.9700 . ? C107 H10N 0.9700 . ? C108 C109 1.481(4) . ? C108 H10O 0.9700 . ? C108 H10P 0.9700 . ? C109 C110 1.474(4) . ? C109 H10Q 0.9700 . ? C109 H10R 0.9700 . ? C110 C111 1.482(4) . ? C110 H11A 0.9700 . ? C110 H11B 0.9700 . ? C111 C112 1.481(4) . ? C111 H11C 0.9700 . ? C111 H11D 0.9700 . ? C112 C113 1.472(4) . ? C112 H11E 0.9700 . ? C112 H11F 0.9700 . ? C113 C114 1.479(4) . ? C113 H11G 0.9700 . ? C113 H11H 0.9700 . ? C114 C115 1.467(4) . ? C114 H11I 0.9700 . ? C114 H11J 0.9700 . ? C115 C116 1.492(5) . ? C115 H11K 0.9700 . ? C115 H11L 0.9700 . ? C116 C117 1.411(4) . ? C116 H11M 0.9700 . ? C116 H11N 0.9700 . ? C117 C118 1.485(5) . ? C117 H11O 0.9700 . ? C117 H11P 0.9700 . ? C118 H11Q 0.9600 . ? C118 H11R 0.9600 . ? C118 H11S 0.9600 . ? C1 C26 1.492(5) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? O2 C21 1.386(4) . ? O2 C201 1.435(4) . ? C21 C22 1.371(5) . ? C21 C26 1.389(5) . ? C22 C23 1.376(5) . ? C22 C2 1.490(5) . ? C23 C24 1.360(5) . ? C23 H23 0.9300 . ? C24 C25 1.354(5) . ? C24 H24 0.9300 . ? C25 C26 1.361(5) . ? C25 H25 0.9300 . ? C201 C202 1.497(4) . ? C201 H20A 0.9700 . ? C201 H20B 0.9700 . ? C202 C203 1.485(4) . ? C202 H20C 0.9700 . ? C202 H20D 0.9700 . ? C203 C204 1.499(4) . ? C203 H20E 0.9700 . ? C203 H20F 0.9700 . ? C204 C205 1.482(4) . ? C204 H20G 0.9700 . ? C204 H20H 0.9700 . ? C205 C206 1.493(4) . ? C205 H20I 0.9700 . ? C205 H20J 0.9700 . ? C206 C207 1.484(4) . ? C206 H20K 0.9700 . ? C206 H20L 0.9700 . ? C207 C208 1.500(4) . ? C207 H20M 0.9700 . ? C207 H20N 0.9700 . ? C208 C209 1.478(4) . ? C208 H20O 0.9700 . ? C208 H20P 0.9700 . ? C209 C210 1.483(4) . ? C209 H20Q 0.9700 . ? C209 H20R 0.9700 . ? C210 C211 1.472(4) . ? C210 H21A 0.9700 . ? C210 H21B 0.9700 . ? C211 C212 1.471(4) . ? C211 H21C 0.9700 . ? C211 H21D 0.9700 . ? C212 C213 1.468(4) . ? C212 H21E 0.9700 . ? C212 H21F 0.9700 . ? C213 C214 1.469(4) . ? C213 H21G 0.9700 . ? C213 H21H 0.9700 . ? C214 C215 1.466(4) . ? C214 H21I 0.9700 . ? C214 H21J 0.9700 . ? C215 C216 1.483(5) . ? C215 H21K 0.9700 . ? C215 H21L 0.9700 . ? C216 C217 1.458(5) . ? C216 H21M 0.9700 . ? C216 H21N 0.9700 . ? C217 C218 1.472(5) . ? C217 H21O 0.9700 . ? C217 H21P 0.9700 . ? C218 H21Q 0.9600 . ? C218 H21R 0.9600 . ? C218 H21S 0.9600 . ? C2 C36 1.511(5) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? O3 C31 1.384(4) . ? O3 C301 1.400(4) . ? C31 C32 1.382(5) . ? C31 C36 1.390(5) . ? C32 C33 1.363(5) . ? C32 C3 1.505(5) . ? C33 C34 1.362(5) . ? C33 H33 0.9300 . ? C34 C35 1.371(5) . ? C34 H34 0.9300 . ? C35 C36 1.381(5) . ? C35 H35 0.9300 . ? C301 C302 1.486(5) . ? C301 H30A 0.9700 . ? C301 H30B 0.9700 . ? C302 C303 1.466(4) . ? C302 H30C 0.9700 . ? C302 H30D 0.9700 . ? C303 C304 1.506(5) . ? C303 H30E 0.9700 . ? C303 H30F 0.9700 . ? C304 C305 1.456(4) . ? C304 H30G 0.9700 . ? C304 H30H 0.9700 . ? C305 C306 1.496(5) . ? C305 H30I 0.9700 . ? C305 H30J 0.9700 . ? C306 C307 1.442(5) . ? C306 H30K 0.9700 . ? C306 H30L 0.9700 . ? C307 C308 1.499(5) . ? C307 H30M 0.9700 . ? C307 H30N 0.9700 . ? C308 C309 1.455(5) . ? C308 H30O 0.9700 . ? C308 H30P 0.9700 . ? C309 C310 1.471(5) . ? C309 H30Q 0.9700 . ? C309 H30R 0.9700 . ? C310 C311 1.461(5) . ? C310 H31A 0.9700 . ? C310 H31B 0.9700 . ? C311 C312 1.462(5) . ? C311 H31C 0.9700 . ? C311 H31D 0.9700 . ? C312 C313 1.464(5) . ? C312 H31E 0.9700 . ? C312 H31F 0.9700 . ? C313 C314 1.461(5) . ? C313 H31G 0.9700 . ? C313 H31H 0.9700 . ? C314 C315 1.506(5) . ? C314 H31I 0.9700 . ? C314 H31J 0.9700 . ? C315 C316 1.505(5) . ? C315 H31K 0.9700 . ? C315 H31L 0.9700 . ? C316 C317 1.538(5) . ? C316 H31M 0.9700 . ? C316 H31N 0.9700 . ? C317 C318 1.475(5) . ? C317 H31O 0.9700 . ? C317 H31P 0.9700 . ? C318 H31Q 0.9600 . ? C318 H31R 0.9600 . ? C318 H31S 0.9600 . ? C35' C36' 1.505(5) . ? C35' H35A 0.9700 . ? C35' H35B 0.9700 . ? C36' C37' 1.475(4) . ? C36' H36A 0.9700 . ? C36' H36B 0.9700 . ? C37' C38' 1.504(5) . ? C37' H37A 0.9700 . ? C37' H37B 0.9700 . ? C38' H38A 0.9600 . ? C38' H38B 0.9600 . ? C38' H38C 0.9600 . ? C3 C16 1.511(5) 2 ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? 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 C11 O1 C101 115.2(3) . . ? C12 C11 C16 121.5(5) . . ? C12 C11 O1 121.8(6) . . ? C16 C11 O1 116.5(6) . . ? C11 C12 C13 118.4(5) . . ? C11 C12 C1 120.2(6) . . ? C13 C12 C1 121.4(6) . . ? C14 C13 C12 121.4(5) . . ? C14 C13 H13 119.3 . . ? C12 C13 H13 119.3 . . ? C13 C14 C15 119.0(5) . . ? C13 C14 H14 120.5 . . ? C15 C14 H14 120.5 . . ? C16 C15 C14 120.8(5) . . ? C16 C15 H15 119.6 . . ? C14 C15 H15 119.6 . . ? C15 C16 C11 119.1(5) . . ? C15 C16 C3 118.8(6) . 2 ? C11 C16 C3 122.1(6) . 2 ? O1 C101 C102 107.3(3) . . ? O1 C101 H10A 110.3 . . ? C102 C101 H10A 110.3 . . ? O1 C101 H10B 110.3 . . ? C102 C101 H10B 110.3 . . ? H10A C101 H10B 108.5 . . ? C103 C102 C101 117.6(4) . . ? C103 C102 H10C 107.9 . . ? C101 C102 H10C 107.9 . . ? C103 C102 H10D 107.9 . . ? C101 C102 H10D 107.9 . . ? H10C C102 H10D 107.2 . . ? C102 C103 C104 114.1(4) . . ? C102 C103 H10E 108.7 . . ? C104 C103 H10E 108.7 . . ? C102 C103 H10F 108.7 . . ? C104 C103 H10F 108.7 . . ? H10E C103 H10F 107.6 . . ? C105 C104 C103 119.3(4) . . ? C105 C104 H10G 107.5 . . ? C103 C104 H10G 107.5 . . ? C105 C104 H10H 107.5 . . ? C103 C104 H10H 107.5 . . ? H10G C104 H10H 107.0 . . ? C104 C105 C106 116.1(4) . . ? C104 C105 H10I 108.3 . . ? C106 C105 H10I 108.3 . . ? C104 C105 H10J 108.3 . . ? C106 C105 H10J 108.3 . . ? H10I C105 H10J 107.4 . . ? C107 C106 C105 118.0(4) . . ? C107 C106 H10K 107.8 . . ? C105 C106 H10K 107.8 . . ? C107 C106 H10L 107.8 . . ? C105 C106 H10L 107.8 . . ? H10K C106 H10L 107.1 . . ? C108 C107 C106 115.7(4) . . ? C108 C107 H10M 108.4 . . ? C106 C107 H10M 108.4 . . ? C108 C107 H10N 108.4 . . ? C106 C107 H10N 108.4 . . ? H10M C107 H10N 107.4 . . ? C107 C108 C109 117.4(4) . . ? C107 C108 H10O 107.9 . . ? C109 C108 H10O 107.9 . . ? C107 C108 H10P 107.9 . . ? C109 C108 H10P 107.9 . . ? H10O C108 H10P 107.2 . . ? C110 C109 C108 117.0(4) . . ? C110 C109 H10Q 108.1 . . ? C108 C109 H10Q 108.1 . . ? C110 C109 H10R 108.1 . . ? C108 C109 H10R 108.1 . . ? H10Q C109 H10R 107.3 . . ? C109 C110 C111 117.3(4) . . ? C109 C110 H11A 108.0 . . ? C111 C110 H11A 108.0 . . ? C109 C110 H11B 108.0 . . ? C111 C110 H11B 108.0 . . ? H11A C110 H11B 107.2 . . ? C112 C111 C110 117.1(4) . . ? C112 C111 H11C 108.0 . . ? C110 C111 H11C 108.0 . . ? C112 C111 H11D 108.0 . . ? C110 C111 H11D 108.0 . . ? H11C C111 H11D 107.3 . . ? C113 C112 C111 118.2(4) . . ? C113 C112 H11E 107.8 . . ? C111 C112 H11E 107.8 . . ? C113 C112 H11F 107.8 . . ? C111 C112 H11F 107.8 . . ? H11E C112 H11F 107.1 . . ? C112 C113 C114 117.6(4) . . ? C112 C113 H11G 107.9 . . ? C114 C113 H11G 107.9 . . ? C112 C113 H11H 107.9 . . ? C114 C113 H11H 107.9 . . ? H11G C113 H11H 107.2 . . ? C115 C114 C113 118.4(4) . . ? C115 C114 H11I 107.7 . . ? C113 C114 H11I 107.7 . . ? C115 C114 H11J 107.7 . . ? C113 C114 H11J 107.7 . . ? H11I C114 H11J 107.1 . . ? C114 C115 C116 117.1(4) . . ? C114 C115 H11K 108.0 . . ? C116 C115 H11K 108.0 . . ? C114 C115 H11L 108.0 . . ? C116 C115 H11L 108.0 . . ? H11K C115 H11L 107.3 . . ? C117 C116 C115 118.4(4) . . ? C117 C116 H11M 107.7 . . ? C115 C116 H11M 107.7 . . ? C117 C116 H11N 107.7 . . ? C115 C116 H11N 107.7 . . ? H11M C116 H11N 107.1 . . ? C116 C117 C118 117.9(5) . . ? C116 C117 H11O 107.8 . . ? C118 C117 H11O 107.8 . . ? C116 C117 H11P 107.8 . . ? C118 C117 H11P 107.8 . . ? H11O C117 H11P 107.2 . . ? C117 C118 H11Q 109.5 . . ? C117 C118 H11R 109.5 . . ? H11Q C118 H11R 109.5 . . ? C117 C118 H11S 109.5 . . ? H11Q C118 H11S 109.5 . . ? H11R C118 H11S 109.5 . . ? C26 C1 C12 113.8(4) . . ? C26 C1 H1A 108.8 . . ? C12 C1 H1A 108.8 . . ? C26 C1 H1B 108.8 . . ? C12 C1 H1B 108.8 . . ? H1A C1 H1B 107.7 . . ? C21 O2 C201 117.4(4) . . ? C22 C21 O2 120.2(6) . . ? C22 C21 C26 121.2(5) . . ? O2 C21 C26 118.1(6) . . ? C21 C22 C23 118.6(5) . . ? C21 C22 C2 120.6(6) . . ? C23 C22 C2 120.7(6) . . ? C24 C23 C22 120.8(5) . . ? C24 C23 H23 119.6 . . ? C22 C23 H23 119.6 . . ? C25 C24 C23 119.4(5) . . ? C25 C24 H24 120.3 . . ? C23 C24 H24 120.3 . . ? C24 C25 C26 122.4(5) . . ? C24 C25 H25 118.8 . . ? C26 C25 H25 118.8 . . ? C25 C26 C21 117.6(5) . . ? C25 C26 C1 123.2(6) . . ? C21 C26 C1 119.2(6) . . ? O2 C201 C202 106.2(4) . . ? O2 C201 H20A 110.5 . . ? C202 C201 H20A 110.5 . . ? O2 C201 H20B 110.5 . . ? C202 C201 H20B 110.5 . . ? H20A C201 H20B 108.7 . . ? C203 C202 C201 114.3(4) . . ? C203 C202 H20C 108.7 . . ? C201 C202 H20C 108.7 . . ? C203 C202 H20D 108.7 . . ? C201 C202 H20D 108.7 . . ? H20C C202 H20D 107.6 . . ? C202 C203 C204 115.0(4) . . ? C202 C203 H20E 108.5 . . ? C204 C203 H20E 108.5 . . ? C202 C203 H20F 108.5 . . ? C204 C203 H20F 108.5 . . ? H20E C203 H20F 107.5 . . ? C205 C204 C203 116.2(4) . . ? C205 C204 H20G 108.2 . . ? C203 C204 H20G 108.2 . . ? C205 C204 H20H 108.2 . . ? C203 C204 H20H 108.2 . . ? H20G C204 H20H 107.4 . . ? C204 C205 C206 116.8(4) . . ? C204 C205 H20I 108.1 . . ? C206 C205 H20I 108.1 . . ? C204 C205 H20J 108.1 . . ? C206 C205 H20J 108.1 . . ? H20I C205 H20J 107.3 . . ? C207 C206 C205 116.4(4) . . ? C207 C206 H20K 108.2 . . ? C205 C206 H20K 108.2 . . ? C207 C206 H20L 108.2 . . ? C205 C206 H20L 108.2 . . ? H20K C206 H20L 107.3 . . ? C206 C207 C208 116.9(4) . . ? C206 C207 H20M 108.1 . . ? C208 C207 H20M 108.1 . . ? C206 C207 H20N 108.1 . . ? C208 C207 H20N 108.1 . . ? H20M C207 H20N 107.3 . . ? C209 C208 C207 116.7(4) . . ? C209 C208 H20O 108.1 . . ? C207 C208 H20O 108.1 . . ? C209 C208 H20P 108.1 . . ? C207 C208 H20P 108.1 . . ? H20O C208 H20P 107.3 . . ? C208 C209 C210 117.6(4) . . ? C208 C209 H20Q 107.9 . . ? C210 C209 H20Q 107.9 . . ? C208 C209 H20R 107.9 . . ? C210 C209 H20R 107.9 . . ? H20Q C209 H20R 107.2 . . ? C211 C210 C209 116.9(4) . . ? C211 C210 H21A 108.1 . . ? C209 C210 H21A 108.1 . . ? C211 C210 H21B 108.1 . . ? C209 C210 H21B 108.1 . . ? H21A C210 H21B 107.3 . . ? C212 C211 C210 118.0(4) . . ? C212 C211 H21C 107.8 . . ? C210 C211 H21C 107.8 . . ? C212 C211 H21D 107.8 . . ? C210 C211 H21D 107.8 . . ? H21C C211 H21D 107.1 . . ? C213 C212 C211 118.1(4) . . ? C213 C212 H21E 107.8 . . ? C211 C212 H21E 107.8 . . ? C213 C212 H21F 107.8 . . ? C211 C212 H21F 107.8 . . ? H21E C212 H21F 107.1 . . ? C212 C213 C214 118.1(4) . . ? C212 C213 H21G 107.8 . . ? C214 C213 H21G 107.8 . . ? C212 C213 H21H 107.8 . . ? C214 C213 H21H 107.8 . . ? H21G C213 H21H 107.1 . . ? C215 C214 C213 117.4(4) . . ? C215 C214 H21I 108.0 . . ? C213 C214 H21I 108.0 . . ? C215 C214 H21J 108.0 . . ? C213 C214 H21J 108.0 . . ? H21I C214 H21J 107.2 . . ? C214 C215 C216 118.2(4) . . ? C214 C215 H21K 107.8 . . ? C216 C215 H21K 107.8 . . ? C214 C215 H21L 107.8 . . ? C216 C215 H21L 107.8 . . ? H21K C215 H21L 107.1 . . ? C217 C216 C215 117.6(5) . . ? C217 C216 H21M 107.9 . . ? C215 C216 H21M 107.9 . . ? C217 C216 H21N 107.9 . . ? C215 C216 H21N 107.9 . . ? H21M C216 H21N 107.2 . . ? C216 C217 C218 117.6(5) . . ? C216 C217 H21O 107.9 . . ? C218 C217 H21O 107.9 . . ? C216 C217 H21P 107.9 . . ? C218 C217 H21P 107.9 . . ? H21O C217 H21P 107.2 . . ? C217 C218 H21Q 109.5 . . ? C217 C218 H21R 109.5 . . ? H21Q C218 H21R 109.5 . . ? C217 C218 H21S 109.5 . . ? H21Q C218 H21S 109.5 . . ? H21R C218 H21S 109.5 . . ? C22 C2 C36 114.3(4) . . ? C22 C2 H2A 108.7 . . ? C36 C2 H2A 108.7 . . ? C22 C2 H2B 108.7 . . ? C36 C2 H2B 108.7 . . ? H2A C2 H2B 107.6 . . ? C31 O3 C301 115.8(4) . . ? C32 C31 O3 119.1(6) . . ? C32 C31 C36 121.5(5) . . ? O3 C31 C36 119.1(6) . . ? C33 C32 C31 118.8(5) . . ? C33 C32 C3 120.7(6) . . ? C31 C32 C3 120.4(5) . . ? C34 C33 C32 121.1(5) . . ? C34 C33 H33 119.5 . . ? C32 C33 H33 119.5 . . ? C33 C34 C35 119.9(5) . . ? C33 C34 H34 120.1 . . ? C35 C34 H34 120.1 . . ? C34 C35 C36 121.3(5) . . ? C34 C35 H35 119.4 . . ? C36 C35 H35 119.4 . . ? C35 C36 C31 117.4(5) . . ? C35 C36 C2 123.6(5) . . ? C31 C36 C2 119.0(6) . . ? O3 C301 C302 109.6(4) . . ? O3 C301 H30A 109.8 . . ? C302 C301 H30A 109.8 . . ? O3 C301 H30B 109.8 . . ? C302 C301 H30B 109.8 . . ? H30A C301 H30B 108.2 . . ? C303 C302 C301 115.5(4) . . ? C303 C302 H30C 108.4 . . ? C301 C302 H30C 108.4 . . ? C303 C302 H30D 108.4 . . ? C301 C302 H30D 108.4 . . ? H30C C302 H30D 107.5 . . ? C302 C303 C304 114.0(4) . . ? C302 C303 H30E 108.8 . . ? C304 C303 H30E 108.8 . . ? C302 C303 H30F 108.8 . . ? C304 C303 H30F 108.8 . . ? H30E C303 H30F 107.7 . . ? C305 C304 C303 115.1(4) . . ? C305 C304 H30G 108.5 . . ? C303 C304 H30G 108.5 . . ? C305 C304 H30H 108.5 . . ? C303 C304 H30H 108.5 . . ? H30G C304 H30H 107.5 . . ? C304 C305 C306 115.1(5) . . ? C304 C305 H30I 108.5 . . ? C306 C305 H30I 108.5 . . ? C304 C305 H30J 108.5 . . ? C306 C305 H30J 108.5 . . ? H30I C305 H30J 107.5 . . ? C307 C306 C305 117.5(5) . . ? C307 C306 H30K 107.9 . . ? C305 C306 H30K 107.9 . . ? C307 C306 H30L 107.9 . . ? C305 C306 H30L 107.9 . . ? H30K C306 H30L 107.2 . . ? C306 C307 C308 116.2(5) . . ? C306 C307 H30M 108.2 . . ? C308 C307 H30M 108.2 . . ? C306 C307 H30N 108.2 . . ? C308 C307 H30N 108.2 . . ? H30M C307 H30N 107.4 . . ? C309 C308 C307 117.5(5) . . ? C309 C308 H30O 107.9 . . ? C307 C308 H30O 107.9 . . ? C309 C308 H30P 107.9 . . ? C307 C308 H30P 107.9 . . ? H30O C308 H30P 107.2 . . ? C308 C309 C310 117.4(5) . . ? C308 C309 H30Q 108.0 . . ? C310 C309 H30Q 108.0 . . ? C308 C309 H30R 108.0 . . ? C310 C309 H30R 108.0 . . ? H30Q C309 H30R 107.2 . . ? C311 C310 C309 117.8(5) . . ? C311 C310 H31A 107.9 . . ? C309 C310 H31A 107.9 . . ? C311 C310 H31B 107.9 . . ? C309 C310 H31B 107.9 . . ? H31A C310 H31B 107.2 . . ? C310 C311 C312 117.6(5) . . ? C310 C311 H31C 107.9 . . ? C312 C311 H31C 107.9 . . ? C310 C311 H31D 107.9 . . ? C312 C311 H31D 107.9 . . ? H31C C311 H31D 107.2 . . ? C311 C312 C313 117.9(5) . . ? C311 C312 H31E 107.8 . . ? C313 C312 H31E 107.8 . . ? C311 C312 H31F 107.8 . . ? C313 C312 H31F 107.8 . . ? H31E C312 H31F 107.2 . . ? C314 C313 C312 117.5(5) . . ? C314 C313 H31G 107.9 . . ? C312 C313 H31G 107.9 . . ? C314 C313 H31H 107.9 . . ? C312 C313 H31H 107.9 . . ? H31G C313 H31H 107.2 . . ? C313 C314 C315 119.0(6) . . ? C313 C314 H31I 107.6 . . ? C315 C314 H31I 107.6 . . ? C313 C314 H31J 107.6 . . ? C315 C314 H31J 107.6 . . ? H31I C314 H31J 107.0 . . ? C316 C315 C314 118.3(6) . . ? C316 C315 H31K 107.7 . . ? C314 C315 H31K 107.7 . . ? C316 C315 H31L 107.7 . . ? C314 C315 H31L 107.7 . . ? H31K C315 H31L 107.1 . . ? C315 C316 C317 117.1(6) . . ? C315 C316 H31M 108.0 . . ? C317 C316 H31M 108.0 . . ? C315 C316 H31N 108.0 . . ? C317 C316 H31N 108.0 . . ? H31M C316 H31N 107.3 . . ? C318 C317 C316 110.9(6) . . ? C318 C317 H31O 109.5 . . ? C316 C317 H31O 109.5 . . ? C318 C317 H31P 109.5 . . ? C316 C317 H31P 109.5 . . ? H31O C317 H31P 108.0 . . ? C317 C318 H31Q 109.5 . . ? C317 C318 H31R 109.5 . . ? H31Q C318 H31R 109.5 . . ? C317 C318 H31S 109.5 . . ? H31Q C318 H31S 109.5 . . ? H31R C318 H31S 109.5 . . ? C36' C35' H35A 107.4 . . ? C36' C35' H35B 107.4 . . ? H35A C35' H35B 107.0 . . ? C37' C36' C35' 120.9(6) . . ? C37' C36' H36A 107.1 . . ? C35' C36' H36A 107.1 . . ? C37' C36' H36B 107.1 . . ? C35' C36' H36B 107.1 . . ? H36A C36' H36B 106.8 . . ? C36' C37' C38' 126.6(7) . . ? C36' C37' H37A 105.7 . . ? C38' C37' H37A 105.7 . . ? C36' C37' H37B 105.7 . . ? C38' C37' H37B 105.7 . . ? H37A C37' H37B 106.1 . . ? C37' C38' H38A 109.5 . . ? C37' C38' H38B 109.5 . . ? H38A C38' H38B 109.5 . . ? C37' C38' H38C 109.5 . . ? H38A C38' H38C 109.5 . . ? H38B C38' H38C 109.5 . . ? C32 C3 C16 111.8(3) . 2 ? C32 C3 H3A 109.2 . . ? C16 C3 H3A 109.2 2 . ? C32 C3 H3B 109.2 . . ? C16 C3 H3B 109.2 2 . ? H3A C3 H3B 107.9 . . ? 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 C101 O1 C11 C12 -78.5(5) . . . . ? C101 O1 C11 C16 106.3(5) . . . . ? C16 C11 C12 C13 -0.6(7) . . . . ? O1 C11 C12 C13 -175.5(4) . . . . ? C16 C11 C12 C1 179.3(4) . . . . ? O1 C11 C12 C1 4.4(6) . . . . ? C11 C12 C13 C14 -0.5(7) . . . . ? C1 C12 C13 C14 179.6(4) . . . . ? C12 C13 C14 C15 0.9(7) . . . . ? C13 C14 C15 C16 -0.2(7) . . . . ? C14 C15 C16 C11 -0.8(7) . . . . ? C14 C15 C16 C3 -178.5(4) . . . 2 ? C12 C11 C16 C15 1.3(7) . . . . ? O1 C11 C16 C15 176.4(4) . . . . ? C12 C11 C16 C3 178.8(4) . . . 2 ? O1 C11 C16 C3 -6.0(6) . . . 2 ? C11 O1 C101 C102 -171.4(4) . . . . ? O1 C101 C102 C103 -54.7(5) . . . . ? C101 C102 C103 C104 -177.3(4) . . . . ? C102 C103 C104 C105 -173.7(4) . . . . ? C103 C104 C105 C106 179.6(4) . . . . ? C104 C105 C106 C107 -177.1(4) . . . . ? C105 C106 C107 C108 177.9(4) . . . . ? C106 C107 C108 C109 -179.2(4) . . . . ? C107 C108 C109 C110 178.9(4) . . . . ? C108 C109 C110 C111 179.5(4) . . . . ? C109 C110 C111 C112 179.9(4) . . . . ? C110 C111 C112 C113 178.3(4) . . . . ? C111 C112 C113 C114 -177.1(4) . . . . ? C112 C113 C114 C115 178.2(4) . . . . ? C113 C114 C115 C116 179.3(4) . . . . ? C114 C115 C116 C117 -179.8(5) . . . . ? C115 C116 C117 C118 176.9(5) . . . . ? C11 C12 C1 C26 -144.7(5) . . . . ? C13 C12 C1 C26 35.2(6) . . . . ? C201 O2 C21 C22 87.8(5) . . . . ? C201 O2 C21 C26 -99.8(5) . . . . ? O2 C21 C22 C23 173.2(4) . . . . ? C26 C21 C22 C23 1.0(8) . . . . ? O2 C21 C22 C2 -5.0(7) . . . . ? C26 C21 C22 C2 -177.2(4) . . . . ? C21 C22 C23 C24 1.5(8) . . . . ? C2 C22 C23 C24 179.8(5) . . . . ? C22 C23 C24 C25 -2.6(9) . . . . ? C23 C24 C25 C26 1.0(9) . . . . ? C24 C25 C26 C21 1.5(8) . . . . ? C24 C25 C26 C1 -179.6(5) . . . . ? C22 C21 C26 C25 -2.5(7) . . . . ? O2 C21 C26 C25 -174.8(4) . . . . ? C22 C21 C26 C1 178.5(5) . . . . ? O2 C21 C26 C1 6.2(7) . . . . ? C12 C1 C26 C25 -99.9(6) . . . . ? C12 C1 C26 C21 79.0(6) . . . . ? C21 O2 C201 C202 171.3(4) . . . . ? O2 C201 C202 C203 65.8(4) . . . . ? C201 C202 C203 C204 -169.9(4) . . . . ? C202 C203 C204 C205 178.2(4) . . . . ? C203 C204 C205 C206 -170.9(4) . . . . ? C204 C205 C206 C207 -179.6(4) . . . . ? C205 C206 C207 C208 -177.5(4) . . . . ? C206 C207 C208 C209 -179.6(4) . . . . ? C207 C208 C209 C210 -179.5(4) . . . . ? C208 C209 C210 C211 -178.2(4) . . . . ? C209 C210 C211 C212 -179.7(4) . . . . ? C210 C211 C212 C213 -178.0(4) . . . . ? C211 C212 C213 C214 -179.4(4) . . . . ? C212 C213 C214 C215 -178.6(4) . . . . ? C213 C214 C215 C216 179.7(4) . . . . ? C214 C215 C216 C217 -178.7(4) . . . . ? C215 C216 C217 C218 -178.7(4) . . . . ? C21 C22 C2 C36 -88.8(5) . . . . ? C23 C22 C2 C36 93.0(6) . . . . ? C301 O3 C31 C32 -106.2(5) . . . . ? C301 O3 C31 C36 80.3(5) . . . . ? O3 C31 C32 C33 -177.4(4) . . . . ? C36 C31 C32 C33 -4.0(7) . . . . ? O3 C31 C32 C3 6.2(7) . . . . ? C36 C31 C32 C3 179.6(4) . . . . ? C31 C32 C33 C34 4.3(7) . . . . ? C3 C32 C33 C34 -179.4(4) . . . . ? C32 C33 C34 C35 -2.4(7) . . . . ? C33 C34 C35 C36 0.3(8) . . . . ? C34 C35 C36 C31 -0.1(7) . . . . ? C34 C35 C36 C2 -179.9(4) . . . . ? C32 C31 C36 C35 2.0(7) . . . . ? O3 C31 C36 C35 175.3(4) . . . . ? C32 C31 C36 C2 -178.2(4) . . . . ? O3 C31 C36 C2 -4.8(6) . . . . ? C22 C2 C36 C35 -22.0(7) . . . . ? C22 C2 C36 C31 158.2(5) . . . . ? C31 O3 C301 C302 -156.1(4) . . . . ? O3 C301 C302 C303 -64.1(5) . . . . ? C301 C302 C303 C304 -174.1(4) . . . . ? C302 C303 C304 C305 173.2(4) . . . . ? C303 C304 C305 C306 -174.6(4) . . . . ? C304 C305 C306 C307 177.2(4) . . . . ? C305 C306 C307 C308 -175.1(4) . . . . ? C306 C307 C308 C309 178.2(4) . . . . ? C307 C308 C309 C310 -179.8(5) . . . . ? C308 C309 C310 C311 179.6(4) . . . . ? C309 C310 C311 C312 -179.5(5) . . . . ? C310 C311 C312 C313 -179.3(5) . . . . ? C311 C312 C313 C314 -178.5(5) . . . . ? C312 C313 C314 C315 -173.6(9) . . . . ? C313 C314 C315 C316 161.6(10) . . . . ? C314 C315 C316 C317 -176.6(10) . . . . ? C315 C316 C317 C318 -78.0(13) . . . . ? C35' C36' C37' C38' 58.7(17) . . . . ? C33 C32 C3 C16 96.2(6) . . . 2 ? C31 C32 C3 C16 -87.5(6) . . . 2 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.141 _refine_diff_density_min -0.141 _refine_diff_density_rms 0.027