# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'M. Caira' _publ_contact_author_address ; Department of Chemistry University of Cape Town Rondebosch Cape Province 7701 SOUTH AFRICA ; _publ_contact_author_email MINO.CAIRA@UCT.AC.ZA _publ_section_title ; Effect of Peracetylation on the Conformation of Gamma-Cyclodextrin ; loop_ _publ_author_name M.Caira G.Bettinetti D.Cruickshank M.Sorrenti # Attachment 'COMPD2R.cif' data_c:\cctagcd\compd2b _database_code_depnum_ccdc_archive 'CCDC 627126' _audit_creation_method SHELXL-97 _chemical_name_systematic ; octakis(2,3,6-tri-O-acetyl)-gamma-cyclodextrin sesqui(isopropanolate)monohydrate ; _chemical_name_common ;octakis(2,3,6-tri-O-acetyl)-gamma-cyclodextrin sesqui(isopropanolate)monohydrate ; _chemical_melting_point 230C _chemical_formula_moiety 'C96 H128 O64.C4.5 H12 O1.5. H2O' _chemical_formula_sum 'C100.50 H142 O66.50' _chemical_formula_weight 2414.14 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M P4(1)2(1)2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+1/2, x+1/2, z+1/4' '-x, -y, z+1/2' 'y+1/2, -x+1/2, z+3/4' 'x+1/2, -y+1/2, -z+3/4' '-x+1/2, y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 25.0996(1) _cell_length_b 25.0996(1) _cell_length_c 38.1856(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 24056.6(2) _cell_formula_units_Z 8 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 152093 _cell_measurement_theta_min 0.21 _cell_measurement_theta_max 23.26 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas - _exptl_crystal_density_diffrn 1.333 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 10216 _exptl_absorpt_coefficient_mu 0.113 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9888 _exptl_absorpt_correction_T_max 0.9910 _exptl_absorpt_process_details - _exptl_special_details ; Acetyl group on ring H disordered over two sites ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD diffractometer' _diffrn_measurement_method 'phi-, omega-scans of 0.5 and 1.0 deg.' _diffrn_reflns_number 101708 _diffrn_reflns_av_R_equivalents 0.0771 _diffrn_reflns_av_sigmaI/netI 0.0326 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 2.80 _diffrn_reflns_theta_max 23.29 _reflns_number_total 9467 _reflns_number_gt 8392 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT 2000' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXD (Schneider & Sheldrick, 2002)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material 'PLATON (Spek, 1990)' _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. 20 distance restraints with sigma in the range 0.005-0.02A were applied. These included: Isopropanol molecules: 1.50-1.54A for C-C (4x),C-O 1.4A (1x), C...C 2.4A (1x), C...O 2.3A (1x), O5...C16D 3.2A (1x) to maintain reasonable geometries and avoid one abnormally short contact; O(iPrOH) ...H(water) 2.0A (1x), acetyl(O)...H(water) 2.13A (1x), to maintain reasonable hydrogen bonding involving the water molecule; Water molecule - O-H 1.00A (2x), H...H 1.59A (1x) to maintain reasonable geometry. Distance restraints were also applied to the two disordered components of the acetyl residues on ring H, as follows - 1.2A for carbonyl bonds (2x), 1.33A for C-O (2x), 1.5A for C-C (carbonyl-methyl) (2x)to maintain reasonable geometries for these groups, and 1.5A for C...C(1x) between C15H and C14Q to add to the rigidity of the disordered model. ; _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^)+(0.1617P)^2^+54.6782P] 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 SHELXL _refine_ls_extinction_coef 0.0043(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0(10) _refine_ls_number_reflns 9467 _refine_ls_number_parameters 1162 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0997 _refine_ls_R_factor_gt 0.0872 _refine_ls_wR_factor_ref 0.2438 _refine_ls_wR_factor_gt 0.2300 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.3603(7) 0.6517(7) -0.0810(4) 0.158(5) Uiso 1 1 d D . . H1 H 0.3822 0.6769 -0.0799 0.189 Uiso 1 1 calc R . . C2 C 0.3308(8) 0.6510(8) -0.0523(6) 0.131(6) Uiso 1 1 d D . . H2 H 0.3547 0.6360 -0.0338 0.157 Uiso 1 1 calc R . . C4 C 0.2884(10) 0.6096(11) -0.0572(8) 0.183(10) Uiso 1 1 d D . . H42 H 0.3042 0.5775 -0.0674 0.274 Uiso 1 1 calc R . . H43 H 0.2609 0.6235 -0.0730 0.274 Uiso 1 1 calc R . . H41 H 0.2724 0.6010 -0.0345 0.274 Uiso 1 1 calc R . . C1A C 0.2257(3) 0.5690(3) 0.1403(2) 0.0314(17) Uiso 1 1 d . . . H1A H 0.2530 0.5456 0.1516 0.038 Uiso 1 1 calc R . . O2A O 0.1990(2) 0.4937(2) 0.10295(13) 0.0346(12) Uiso 1 1 d . . . C2A C 0.1802(3) 0.5345(3) 0.12676(19) 0.0285(16) Uiso 1 1 d . . . H2A H 0.1620 0.5172 0.1471 0.034 Uiso 1 1 calc R . . O3A O 0.0942(2) 0.5394(2) 0.09878(13) 0.0330(12) Uani 1 1 d . . . C3A C 0.1408(3) 0.5696(3) 0.10775(19) 0.0282(16) Uiso 1 1 d . . . H3A H 0.1573 0.5856 0.0864 0.034 Uiso 1 1 calc R . . O4A O 0.0921(2) 0.6506(2) 0.11176(12) 0.0291(11) Uani 1 1 d . . . C4A C 0.1214(3) 0.6127(3) 0.13254(19) 0.0264(16) Uiso 1 1 d . . . H3 H 0.0975 0.5967 0.1506 0.032 Uiso 1 1 calc R . . O5A O 0.2056(2) 0.6045(2) 0.16525(13) 0.0315(12) Uiso 1 1 d . . . C5A C 0.1682(3) 0.6425(3) 0.15069(19) 0.0283(16) Uiso 1 1 d . . . H5A H 0.1871 0.6648 0.1329 0.034 Uiso 1 1 calc R . . C6A C 0.1505(3) 0.6776(3) 0.1803(2) 0.0341(18) Uani 1 1 d . . . H6A1 H 0.1816 0.6942 0.1918 0.041 Uiso 1 1 calc R . . H6A2 H 0.1269 0.7062 0.1715 0.041 Uiso 1 1 calc R . . C7A C 0.2164(3) 0.4485(3) 0.1185(3) 0.041(2) Uani 1 1 d . . . O8A O 0.2186(3) 0.4433(3) 0.14941(19) 0.069(2) Uani 1 1 d . . . C9A C 0.2299(4) 0.4074(4) 0.0924(3) 0.053(2) Uani 1 1 d . . . H9A1 H 0.2431 0.3754 0.1043 0.079 Uiso 1 1 calc R . . H9A2 H 0.2576 0.4210 0.0766 0.079 Uiso 1 1 calc R . . H9A3 H 0.1981 0.3984 0.0787 0.079 Uiso 1 1 calc R . . C10A C 0.0791(3) 0.5364(3) 0.0650(2) 0.0369(19) Uani 1 1 d . . . O11A O 0.1034(3) 0.5558(3) 0.04154(16) 0.068(2) Uani 1 1 d . . . C12A C 0.0279(4) 0.5069(4) 0.0614(2) 0.046(2) Uani 1 1 d . . . H12A H 0.0049 0.5255 0.0446 0.070 Uiso 1 1 calc R . . H12B H 0.0100 0.5051 0.0842 0.070 Uiso 1 1 calc R . . H12C H 0.0350 0.4707 0.0529 0.070 Uiso 1 1 calc R . . O13A O 0.1221(2) 0.6441(2) 0.20480(13) 0.0392(13) Uani 1 1 d . . . C14A C 0.1077(3) 0.6669(4) 0.2349(2) 0.0382(19) Uani 1 1 d . . . O15A O 0.1162(3) 0.7131(3) 0.24167(16) 0.0507(16) Uani 1 1 d . . . C16A C 0.0791(4) 0.6281(4) 0.2580(2) 0.051(2) Uani 1 1 d . . . H16A H 0.0803 0.6407 0.2823 0.077 Uiso 1 1 calc R . . H16B H 0.0963 0.5932 0.2564 0.077 Uiso 1 1 calc R . . H16C H 0.0418 0.6252 0.2505 0.077 Uiso 1 1 calc R . . C1B C 0.0392(3) 0.6607(3) 0.12093(19) 0.0296(16) Uiso 1 1 d . . . H1B H 0.0264 0.6300 0.1353 0.035 Uiso 1 1 calc R . . O2B O 0.0386(2) 0.6834(2) 0.05962(13) 0.0340(12) Uani 1 1 d . . . C2B C 0.0055(3) 0.6625(3) 0.08756(19) 0.0320(17) Uiso 1 1 d . . . H2B H -0.0075 0.6260 0.0815 0.038 Uiso 1 1 calc R . . O3B O -0.0726(2) 0.6788(2) 0.12031(15) 0.0395(13) Uiso 1 1 d . . . C3B C -0.0407(3) 0.7000(3) 0.0923(2) 0.0330(17) Uiso 1 1 d . . . H3B H -0.0622 0.7013 0.0702 0.040 Uiso 1 1 calc R . . O4B O -0.0157(2) 0.7876(2) 0.07097(12) 0.0313(12) Uani 1 1 d . . . C4B C -0.0221(3) 0.7558(3) 0.10190(19) 0.0315(17) Uiso 1 1 d . . . H4 H -0.0495 0.7728 0.1173 0.038 Uiso 1 1 calc R . . O5B O 0.0342(2) 0.7066(2) 0.14138(13) 0.0324(12) Uiso 1 1 d . . . C5B C 0.0310(3) 0.7545(3) 0.12117(19) 0.0309(17) Uiso 1 1 d . . . H5B H 0.0608 0.7555 0.1038 0.037 Uiso 1 1 calc R . . C6B C 0.0361(3) 0.8002(4) 0.1458(2) 0.040(2) Uani 1 1 d . . . H6B1 H 0.0281 0.8340 0.1336 0.048 Uiso 1 1 calc R . . H6B2 H 0.0107 0.7961 0.1655 0.048 Uiso 1 1 calc R . . C7B C 0.0268(4) 0.6652(4) 0.0265(2) 0.048(2) Uani 1 1 d . . . O8B O -0.0085(3) 0.6354(3) 0.02011(17) 0.069(2) Uani 1 1 d . . . C9B C 0.0640(5) 0.6911(6) 0.0008(3) 0.074(3) Uani 1 1 d . . . H14 H 0.0970 0.6703 -0.0008 0.110 Uiso 1 1 calc R . . H9B2 H 0.0724 0.7273 0.0086 0.110 Uiso 1 1 calc R . . H9B3 H 0.0470 0.6926 -0.0223 0.110 Uiso 1 1 calc R . . C10B C -0.1165(5) 0.6536(6) 0.1143(3) 0.076(4) Uani 1 1 d . . . O11B O -0.1312(5) 0.6434(5) 0.0848(2) 0.114(4) Uani 1 1 d . . . C12B C -0.1443(6) 0.6343(7) 0.1455(4) 0.101(5) Uani 1 1 d . . . H12D H -0.1784 0.6183 0.1386 0.151 Uiso 1 1 calc R . . H12E H -0.1509 0.6642 0.1614 0.151 Uiso 1 1 calc R . . H12F H -0.1224 0.6075 0.1573 0.151 Uiso 1 1 calc R . . O13B O 0.0906(3) 0.8009(2) 0.15903(14) 0.0449(15) Uani 1 1 d . . . C14B C 0.0991(5) 0.8298(4) 0.1880(3) 0.055(3) Uani 1 1 d . . . O15B O 0.0645(4) 0.8545(4) 0.2018(2) 0.090(3) Uani 1 1 d . . . C16B C 0.1555(5) 0.8248(5) 0.1994(3) 0.067(3) Uani 1 1 d . . . H16D H 0.1682 0.8594 0.2079 0.101 Uiso 1 1 calc R . . H16E H 0.1775 0.8134 0.1795 0.101 Uiso 1 1 calc R . . H16F H 0.1581 0.7984 0.2182 0.101 Uiso 1 1 calc R . . C1C C -0.0483(3) 0.8324(3) 0.06650(19) 0.0288(16) Uiso 1 1 d . . . H1C H -0.0783 0.8307 0.0837 0.035 Uiso 1 1 calc R . . O2C O -0.0972(2) 0.7826(2) 0.02245(14) 0.0345(12) Uani 1 1 d . . . C2C C -0.0709(3) 0.8324(3) 0.02955(18) 0.0268(16) Uiso 1 1 d . . . H2C H -0.0973 0.8621 0.0273 0.032 Uiso 1 1 calc R . . O3C O -0.0525(2) 0.8502(2) -0.03075(13) 0.0320(12) Uiso 1 1 d . . . C3C C -0.0278(3) 0.8398(3) 0.00278(19) 0.0280(16) Uiso 1 1 d . . . H3C H -0.0050 0.8072 0.0014 0.034 Uiso 1 1 calc R . . O4C O 0.0523(2) 0.8895(2) -0.01139(13) 0.0405(14) Uani 1 1 d . . . C4C C 0.0063(3) 0.8885(3) 0.01107(19) 0.0300(17) Uiso 1 1 d . . . H6 H -0.0151 0.9216 0.0073 0.036 Uiso 1 1 calc R . . O5C O -0.0195(2) 0.8804(2) 0.07178(13) 0.0320(12) Uiso 1 1 d . . . C5C C 0.0258(3) 0.8867(3) 0.04876(19) 0.0331(17) Uiso 1 1 d . . . H5C H 0.0512 0.8563 0.0520 0.040 Uiso 1 1 calc R . . C6C C 0.0519(4) 0.9382(4) 0.0597(2) 0.042(2) Uani 1 1 d . . . H6C1 H 0.0779 0.9500 0.0419 0.050 Uiso 1 1 calc R . . H6C2 H 0.0249 0.9665 0.0630 0.050 Uiso 1 1 calc R . . C7C C -0.1506(4) 0.7810(4) 0.0287(2) 0.047(2) Uani 1 1 d . . . O8C O -0.1749(3) 0.8179(3) 0.0397(2) 0.072(2) Uani 1 1 d . . . C9C C -0.1712(5) 0.7277(4) 0.0200(3) 0.064(3) Uani 1 1 d . . . H9C1 H -0.2101 0.7274 0.0226 0.096 Uiso 1 1 calc R . . H9C2 H -0.1554 0.7013 0.0357 0.096 Uiso 1 1 calc R . . H9C3 H -0.1620 0.7191 -0.0043 0.096 Uiso 1 1 calc R . . C10C C -0.0488(3) 0.8124(3) -0.0567(2) 0.0349(18) Uani 1 1 d . . . O11C O -0.0284(3) 0.7704(2) -0.05240(15) 0.0482(16) Uani 1 1 d . . . C12 C -0.0742(3) 0.8329(4) -0.0891(2) 0.0399(19) Uani 1 1 d . . . H12G H -0.0668 0.8085 -0.1086 0.060 Uiso 1 1 calc R . . H12H H -0.0599 0.8682 -0.0946 0.060 Uiso 1 1 calc R . . H12I H -0.1128 0.8355 -0.0856 0.060 Uiso 1 1 calc R . . O13C O 0.0782(3) 0.9265(2) 0.09228(15) 0.0449(15) Uani 1 1 d . . . C14C C 0.1061(4) 0.9658(4) 0.1071(2) 0.049(2) Uani 1 1 d . . . O15C O 0.1082(4) 1.0099(3) 0.0947(2) 0.074(2) Uani 1 1 d . . . C16C C 0.1329(5) 0.9467(4) 0.1394(3) 0.063(3) Uani 1 1 d . . . H16G H 0.1610 0.9718 0.1461 0.095 Uiso 1 1 calc R . . H16H H 0.1485 0.9116 0.1351 0.095 Uiso 1 1 calc R . . H16I H 0.1067 0.9442 0.1584 0.095 Uiso 1 1 calc R . . C1D C 0.0451(3) 0.9151(3) -0.0441(2) 0.0342(18) Uiso 1 1 d . . . H1D H 0.0059 0.9190 -0.0478 0.041 Uiso 1 1 calc R . . O2D O 0.1151(2) 0.8547(2) -0.06220(14) 0.0384(13) Uani 1 1 d . . . C2D C 0.0666(3) 0.8788(3) -0.0733(2) 0.0323(17) Uiso 1 1 d . . . H2D H 0.0398 0.8505 -0.0787 0.039 Uiso 1 1 calc R . . O3D O 0.0254(2) 0.9352(2) -0.11358(14) 0.0380(13) Uiso 1 1 d . . . C3D C 0.0762(3) 0.9125(3) -0.1058(2) 0.0365(18) Uiso 1 1 d . . . H3D H 0.0882 0.8895 -0.1256 0.044 Uiso 1 1 calc R . . O4D O 0.1693(2) 0.9364(2) -0.10735(13) 0.0325(12) Uani 1 1 d . . . C4D C 0.1182(3) 0.9560(3) -0.0983(2) 0.0329(17) Uiso 1 1 d . . . H4D H 0.1101 0.9883 -0.1128 0.039 Uiso 1 1 calc R . . O5D O 0.0672(2) 0.9667(2) -0.04412(14) 0.0382(13) Uiso 1 1 d . . . C5D C 0.1191(3) 0.9717(3) -0.0592(2) 0.0346(18) Uiso 1 1 d . . . H17 H 0.1446 0.9481 -0.0463 0.042 Uiso 1 1 calc R . . C6D C 0.1354(5) 1.0293(4) -0.0544(3) 0.054(3) Uani 1 1 d . . . H6D1 H 0.1664 1.0370 -0.0696 0.065 Uiso 1 1 calc R . . H6D2 H 0.1057 1.0527 -0.0619 0.065 Uiso 1 1 calc R . . C7D C 0.1275(4) 0.8074(4) -0.0774(3) 0.054(2) Uani 1 1 d . . . O8D O 0.1000(4) 0.7889(3) -0.1002(2) 0.080(2) Uani 1 1 d . . . C9D C 0.1768(7) 0.7843(5) -0.0634(4) 0.098(5) Uani 1 1 d . . . H9D1 H 0.2010 0.7757 -0.0827 0.148 Uiso 1 1 calc R . . H9D2 H 0.1684 0.7518 -0.0503 0.148 Uiso 1 1 calc R . . H9D3 H 0.1940 0.8101 -0.0477 0.148 Uiso 1 1 calc R . . C10D C 0.0154(4) 0.9495(6) -0.1462(2) 0.065(3) Uani 1 1 d . . . O11D O 0.0487(4) 0.9492(4) -0.1681(3) 0.098(3) Uiso 1 1 d . . . C12D C -0.0408(4) 0.9695(5) -0.1512(3) 0.065(3) Uani 1 1 d . . . H12J H -0.0406 0.9996 -0.1676 0.098 Uiso 1 1 calc R . . H12K H -0.0553 0.9810 -0.1286 0.098 Uiso 1 1 calc R . . H12L H -0.0629 0.9408 -0.1607 0.098 Uiso 1 1 calc R . . O13D O 0.1486(3) 1.0407(4) -0.0192(2) 0.081(3) Uani 1 1 d . . . C14D C 0.1994(6) 1.0348(6) -0.0096(3) 0.090(5) Uani 1 1 d . . . O15D O 0.2322(4) 1.0208(4) -0.0298(2) 0.089(3) Uiso 1 1 d . . . C16D C 0.2145(8) 1.0493(7) 0.0274(5) 0.121(6) Uiso 1 1 d D . . H16J H 0.1826 1.0607 0.0402 0.181 Uiso 1 1 calc R . . H16K H 0.2405 1.0784 0.0270 0.181 Uiso 1 1 calc R . . H16L H 0.2302 1.0182 0.0390 0.181 Uiso 1 1 calc R . . C1E C 0.1929(3) 0.9553(3) -0.13792(18) 0.0281(16) Uiso 1 1 d . . . H1E H 0.1646 0.9682 -0.1543 0.034 Uiso 1 1 calc R . . O2E O 0.1869(2) 0.8676(2) -0.16159(14) 0.0343(12) Uiso 1 1 d . . . C2E C 0.2243(3) 0.9095(3) -0.15521(19) 0.0289(16) Uiso 1 1 d . . . H2E H 0.2397 0.9220 -0.1779 0.035 Uiso 1 1 calc R . . O3E O 0.3029(3) 0.8566(3) -0.15079(19) 0.062(2) Uani 1 1 d . . . C3E C 0.2679(3) 0.8912(3) -0.1316(2) 0.0370(19) Uiso 1 1 d . . . H3E H 0.2526 0.8720 -0.1110 0.044 Uiso 1 1 calc R . . O4E O 0.3369(2) 0.9152(2) -0.09312(13) 0.0312(12) Uani 1 1 d . . . C4E C 0.3028(3) 0.9371(3) -0.11937(19) 0.0276(16) Uiso 1 1 d . . . H4E H 0.3247 0.9504 -0.1394 0.033 Uiso 1 1 calc R . . O5E O 0.22885(19) 0.99718(19) -0.13072(12) 0.0268(11) Uiso 1 1 d . . . C5E C 0.2684(3) 0.9827(3) -0.10494(18) 0.0267(16) Uiso 1 1 d . . . H5E H 0.2497 0.9700 -0.0834 0.032 Uiso 1 1 calc R . . C6E C 0.2982(3) 1.0334(3) -0.09618(18) 0.0280(16) Uani 1 1 d . . . H6E1 H 0.2730 1.0637 -0.0948 0.034 Uiso 1 1 calc R . . H6E2 H 0.3161 1.0297 -0.0732 0.034 Uiso 1 1 calc R . . C10 C 0.1917(4) 0.8403(4) -0.1921(2) 0.040(2) Uani 1 1 d . . . O8E O 0.2243(3) 0.8503(3) -0.21390(16) 0.0545(17) Uani 1 1 d . . . C11 C 0.1514(4) 0.7965(4) -0.1934(3) 0.055(2) Uani 1 1 d . . . H9E1 H 0.1483 0.7832 -0.2174 0.082 Uiso 1 1 calc R . . H9E2 H 0.1168 0.8101 -0.1856 0.082 Uiso 1 1 calc R . . H9E3 H 0.1626 0.7674 -0.1779 0.082 Uiso 1 1 calc R . . C10E C 0.3077(6) 0.8078(6) -0.1502(4) 0.090(4) Uiso 1 1 d . . . O11E O 0.2754(5) 0.7849(5) -0.1339(3) 0.119(4) Uiso 1 1 d D . . C12E C 0.3520(7) 0.7826(7) -0.1703(4) 0.100(5) Uiso 1 1 d . . . H12M H 0.3682 0.8092 -0.1859 0.150 Uiso 1 1 calc R . . H12N H 0.3379 0.7531 -0.1843 0.150 Uiso 1 1 calc R . . H12O H 0.3790 0.7691 -0.1540 0.150 Uiso 1 1 calc R . . O13E O 0.3373(2) 1.0430(2) -0.12332(12) 0.0306(12) Uani 1 1 d . . . C14E C 0.3763(3) 1.0778(3) -0.1163(2) 0.0372(19) Uani 1 1 d . . . O15E O 0.3757(3) 1.1045(3) -0.0900(2) 0.072(2) Uani 1 1 d . . . C16E C 0.4195(3) 1.0779(4) -0.1418(2) 0.046(2) Uani 1 1 d . . . H16M H 0.4188 1.1114 -0.1550 0.069 Uiso 1 1 calc R . . H16N H 0.4149 1.0479 -0.1580 0.069 Uiso 1 1 calc R . . H16O H 0.4537 1.0744 -0.1297 0.069 Uiso 1 1 calc R . . C1F C 0.3867(3) 0.9391(3) -0.08772(19) 0.0281(16) Uiso 1 1 d . . . H1F H 0.3928 0.9671 -0.1059 0.034 Uiso 1 1 calc R . . O2F O 0.4312(3) 0.8732(2) -0.12379(14) 0.0475(16) Uani 1 1 d . . . C18 C 0.4301(3) 0.8975(3) -0.0902(2) 0.0338(18) Uiso 1 1 d . . . H2F H 0.4652 0.9151 -0.0859 0.041 Uiso 1 1 calc R . . O3F O 0.4682(2) 0.8205(2) -0.06450(13) 0.0333(12) Uiso 1 1 d . . . C3F C 0.4224(3) 0.8537(3) -0.06300(18) 0.0252(15) Uiso 1 1 d . . . H3F H 0.3893 0.8328 -0.0679 0.030 Uiso 1 1 calc R . . O4F O 0.40456(19) 0.83877(19) -0.00308(13) 0.0279(11) Uiso 1 1 d . . . C4F C 0.4195(3) 0.8798(3) -0.02643(18) 0.0247(15) Uiso 1 1 d . . . H4F H 0.4553 0.8941 -0.0198 0.030 Uiso 1 1 calc R . . O5F O 0.38971(19) 0.96240(19) -0.05424(12) 0.0267(11) Uiso 1 1 d . . . C5F C 0.3787(3) 0.9245(3) -0.02640(19) 0.0291(16) Uiso 1 1 d . . . H5F H 0.3422 0.9093 -0.0296 0.035 Uiso 1 1 calc R . . C6F C 0.3801(3) 0.9580(3) 0.00654(18) 0.0340(18) Uani 1 1 d . . . H6F1 H 0.3565 0.9893 0.0040 0.041 Uiso 1 1 calc R . . H6F2 H 0.3678 0.9367 0.0268 0.041 Uiso 1 1 calc R . . C7F C 0.4696(6) 0.8937(5) -0.1466(2) 0.075(4) Uani 1 1 d . . . O8F O 0.5001(4) 0.9283(5) -0.1384(3) 0.101(3) Uiso 1 1 d . . . C9F C 0.4684(8) 0.8631(5) -0.1806(3) 0.108(6) Uani 1 1 d . . . H9F1 H 0.4944 0.8784 -0.1969 0.162 Uiso 1 1 calc R . . H9F2 H 0.4327 0.8654 -0.1909 0.162 Uiso 1 1 calc R . . H9F3 H 0.4773 0.8257 -0.1761 0.162 Uiso 1 1 calc R . . C10F C 0.4627(4) 0.7710(3) -0.07922(19) 0.040(2) Uani 1 1 d . . . O11F O 0.4206(3) 0.7538(3) -0.08897(17) 0.0518(16) Uani 1 1 d . . . C12F C 0.5162(4) 0.7450(4) -0.0834(3) 0.058(3) Uani 1 1 d . . . H12P H 0.5128 0.7067 -0.0791 0.087 Uiso 1 1 calc R . . H12Q H 0.5412 0.7604 -0.0665 0.087 Uiso 1 1 calc R . . H12R H 0.5293 0.7510 -0.1072 0.087 Uiso 1 1 calc R . . O13F O 0.4341(2) 0.9747(2) 0.01176(13) 0.0356(13) Uani 1 1 d . . . C14F C 0.4435(4) 1.0083(3) 0.0398(2) 0.041(2) Uani 1 1 d . . . O15F O 0.4082(3) 1.0202(3) 0.05911(17) 0.0554(17) Uani 1 1 d . . . C20 C 0.4999(5) 1.0228(4) 0.0418(3) 0.060(3) Uani 1 1 d . . . H16P H 0.5088 1.0465 0.0223 0.090 Uiso 1 1 calc R . . H16Q H 0.5218 0.9906 0.0404 0.090 Uiso 1 1 calc R . . H21 H 0.5068 1.0411 0.0640 0.090 Uiso 1 1 calc R . . C1G C 0.4253(3) 0.8417(3) 0.03142(19) 0.0286(16) Uiso 1 1 d . . . H1G H 0.4415 0.8777 0.0351 0.034 Uiso 1 1 calc R . . O2G O 0.5105(2) 0.8063(2) 0.01172(13) 0.0338(13) Uani 1 1 d . . . C2G C 0.4679(3) 0.7994(3) 0.0367(2) 0.0298(16) Uiso 1 1 d . . . H2G H 0.4827 0.8025 0.0610 0.036 Uiso 1 1 calc R . . O3G O 0.4840(2) 0.7046(2) 0.03567(12) 0.0291(11) Uani 1 1 d . . . C3G C 0.4434(3) 0.7449(3) 0.03206(19) 0.0288(16) Uiso 1 1 d . . . H3G H 0.4261 0.7422 0.0085 0.035 Uiso 1 1 calc R . . O4G O 0.3760(2) 0.6893(2) 0.05915(13) 0.0287(11) Uani 1 1 d . . . C4G C 0.4017(3) 0.7397(3) 0.06085(19) 0.0273(16) Uiso 1 1 d . . . H4G H 0.4185 0.7450 0.0844 0.033 Uiso 1 1 calc R . . O5G O 0.3843(2) 0.8343(2) 0.05581(13) 0.0292(11) Uiso 1 1 d . . . C5G C 0.3598(3) 0.7829(3) 0.05394(19) 0.0275(16) Uiso 1 1 d . . . H5G H 0.3446 0.7777 0.0300 0.033 Uiso 1 1 calc R . . C6G C 0.3145(3) 0.7840(3) 0.0804(2) 0.0368(19) Uani 1 1 d . . . H6G1 H 0.3270 0.7708 0.1034 0.044 Uiso 1 1 calc R . . H6G2 H 0.3011 0.8209 0.0834 0.044 Uiso 1 1 calc R . . C7G C 0.5454(3) 0.8461(4) 0.0190(2) 0.043(2) Uani 1 1 d . . . O8G O 0.5414(3) 0.8748(3) 0.04451(17) 0.0520(16) Uani 1 1 d . . . C9G C 0.5894(4) 0.8478(5) -0.0074(3) 0.063(3) Uani 1 1 d . . . H19 H 0.6089 0.8814 -0.0051 0.094 Uiso 1 1 calc R . . H9G2 H 0.5743 0.8451 -0.0310 0.094 Uiso 1 1 calc R . . H9G3 H 0.6138 0.8179 -0.0033 0.094 Uiso 1 1 calc R . . C10G C 0.4941(4) 0.6744(3) 0.0064(2) 0.038(2) Uani 1 1 d . . . O11G O 0.4697(3) 0.6796(3) -0.02039(14) 0.0590(19) Uani 1 1 d . . . C12G C 0.5379(4) 0.6366(4) 0.0125(2) 0.048(2) Uani 1 1 d . . . H12S H 0.5381 0.6097 -0.0061 0.072 Uiso 1 1 calc R . . H12T H 0.5330 0.6191 0.0353 0.072 Uiso 1 1 calc R . . H12U H 0.5719 0.6558 0.0124 0.072 Uiso 1 1 calc R . . O13G O 0.2735(2) 0.7503(3) 0.06697(19) 0.0574(18) Uani 1 1 d . . . C14G C 0.2265(4) 0.7461(6) 0.0827(3) 0.077(4) Uani 1 1 d . . . O15G O 0.2227(5) 0.7626(5) 0.1107(3) 0.118(4) Uiso 1 1 d . . . C16G C 0.1894(6) 0.7134(6) 0.0641(4) 0.082(4) Uiso 1 1 d . . . H16S H 0.2005 0.6761 0.0656 0.123 Uiso 1 1 calc R . . H15 H 0.1884 0.7244 0.0394 0.123 Uiso 1 1 calc R . . H16U H 0.1538 0.7174 0.0744 0.123 Uiso 1 1 calc R . . C1H C 0.3996(3) 0.6500(3) 0.08109(18) 0.0291(16) Uiso 1 1 d . . . H1H H 0.4393 0.6522 0.0790 0.035 Uiso 1 1 calc R . . O2H O 0.3967(2) 0.5892(2) 0.03285(13) 0.0373(13) Uani 1 1 d . . . C2H C 0.3809(3) 0.5958(3) 0.06820(19) 0.0297(17) Uiso 1 1 d . . . H2H H 0.3973 0.5671 0.0829 0.036 Uiso 1 1 calc R . . O3H O 0.3023(2) 0.5453(2) 0.05672(15) 0.0408(13) Uiso 1 1 d . . . C3H C 0.3209(3) 0.5937(3) 0.0716(2) 0.0317(17) Uiso 1 1 d . . . H3H H 0.3049 0.6244 0.0586 0.038 Uiso 1 1 calc R . . O4H O 0.2493(2) 0.5962(2) 0.11203(12) 0.0322(12) Uani 1 1 d . . . C4H C 0.3065(3) 0.5981(3) 0.11009(19) 0.0289(16) Uiso 1 1 d . . . H4H H 0.3221 0.5675 0.1233 0.035 Uiso 1 1 calc R . . O5H O 0.3847(2) 0.6560(2) 0.11699(12) 0.0285(11) Uiso 1 1 d . . . C5H C 0.3291(3) 0.6507(3) 0.1242(2) 0.0320(17) Uiso 1 1 d . . . H5H H 0.3091 0.6815 0.1140 0.038 Uiso 1 1 calc R . . C6H C 0.3252(3) 0.6520(3) 0.16394(19) 0.0354(18) Uani 1 1 d . A . H6H1 H 0.2880 0.6450 0.1713 0.042 Uiso 1 1 calc R . . H6H2 H 0.3482 0.6239 0.1741 0.042 Uiso 1 1 calc R . . C7H C 0.4231(5) 0.5456(4) 0.0246(2) 0.059(3) Uani 1 1 d . . . O8H O 0.4334(4) 0.5105(4) 0.0469(2) 0.091(3) Uiso 1 1 d . . . C9H C 0.4334(5) 0.5399(5) -0.0129(2) 0.063(3) Uani 1 1 d . . . H9H1 H 0.4686 0.5239 -0.0165 0.095 Uiso 1 1 calc R . . H9H2 H 0.4324 0.5751 -0.0241 0.095 Uiso 1 1 calc R . . H9H3 H 0.4061 0.5170 -0.0234 0.095 Uiso 1 1 calc R . . C10H C 0.2666(5) 0.5488(5) 0.0305(3) 0.070(3) Uani 1 1 d . . . O11H O 0.2452(5) 0.5918(5) 0.0240(3) 0.110(3) Uiso 1 1 d . . . C12H C 0.2547(6) 0.4978(5) 0.0133(3) 0.079(4) Uani 1 1 d . . . H12V H 0.2332 0.4757 0.0290 0.119 Uiso 1 1 calc R . . H12W H 0.2881 0.4793 0.0079 0.119 Uiso 1 1 calc R . . H12$ H 0.2350 0.5044 -0.0084 0.119 Uiso 1 1 calc R . . O13H O 0.3417(3) 0.7029(3) 0.17623(17) 0.064(2) Uani 1 1 d D . . O1W O 0.2754(7) 0.6618(7) -0.1362(4) 0.166(6) Uiso 1 1 d D . . C3 C 0.3103(9) 0.7031(8) -0.0369(5) 0.130(6) Uiso 1 1 d D . . H3I H 0.3405 0.7258 -0.0305 0.196 Uiso 1 1 calc R . . H3J H 0.2890 0.6955 -0.0159 0.196 Uiso 1 1 calc R . . H3K H 0.2881 0.7214 -0.0542 0.196 Uiso 1 1 calc R . . C6 C 0.2410(18) 0.887(2) 0.0093(15) 0.199(11) Uiso 0.50 1 d PD . . H6A H 0.2416 0.8953 -0.0158 0.298 Uiso 0.50 1 calc PR . . H16 H 0.2466 0.8486 0.0126 0.298 Uiso 0.50 1 calc PR . . H6C H 0.2695 0.9066 0.0212 0.298 Uiso 0.50 1 calc PR . . C7 C 0.187(2) 0.9030(14) 0.0248(9) 0.199(11) Uiso 0.50 1 d PD . . H7 H 0.1632 0.9207 0.0072 0.239 Uiso 0.50 1 calc PR . . C8 C 0.164(2) 0.8492(15) 0.0371(14) 0.199(11) Uiso 0.50 1 d PD . . H8A H 0.1325 0.8552 0.0514 0.298 Uiso 0.50 1 calc PR . . H8B H 0.1912 0.8305 0.0510 0.298 Uiso 0.50 1 calc PR . . H8C H 0.1548 0.8276 0.0167 0.298 Uiso 0.50 1 calc PR . . O5 O 0.1904(17) 0.9324(9) 0.0559(10) 0.199(11) Uiso 0.50 1 d PD . . H5 H 0.1597 0.9406 0.0628 0.239 Uiso 0.50 1 calc PR . . C15H C 0.3391(13) 0.7772(8) 0.2147(8) 0.078(2) Uiso 0.512(11) 1 d PD A 2 H15A H 0.3463 0.7967 0.1930 0.117 Uiso 0.512(11) 1 calc PR A 2 H15B H 0.3714 0.7762 0.2291 0.117 Uiso 0.512(11) 1 calc PR A 2 H15C H 0.3106 0.7951 0.2277 0.117 Uiso 0.512(11) 1 calc PR A 2 O14P O 0.3101(7) 0.6874(6) 0.2268(4) 0.078(2) Uiso 0.512(11) 1 d PD A 2 O14Q O 0.2669(6) 0.7319(7) 0.1792(4) 0.078(2) Uiso 0.488(11) 1 d PD A 1 C14P C 0.3222(10) 0.7214(6) 0.2061(4) 0.078(2) Uiso 0.512(11) 1 d PD A 2 C14Q C 0.3104(5) 0.7384(8) 0.1915(6) 0.078(2) Uiso 0.488(11) 1 d PD A 1 H11 H 0.279(4) 0.7007(5) -0.1416(16) 0.094 Uiso 1 1 d D . . H12 H 0.308(3) 0.653(3) -0.1218(17) 0.094 Uiso 1 1 d D . . C15J C 0.3303(15) 0.7805(12) 0.2084(9) 0.078(2) Uiso 0.488(11) 1 d PD A 1 H15D H 0.3674 0.7733 0.2149 0.117 Uiso 0.488(11) 1 calc PR A 1 H15E H 0.3093 0.7872 0.2296 0.117 Uiso 0.488(11) 1 calc PR A 1 H15F H 0.3289 0.8118 0.1931 0.117 Uiso 0.488(11) 1 calc PR A 1 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 O3A 0.030(3) 0.034(3) 0.035(3) 0.002(2) -0.002(2) -0.006(2) O4A 0.029(3) 0.035(3) 0.023(2) 0.007(2) -0.003(2) -0.001(2) C6A 0.034(4) 0.036(4) 0.033(4) -0.002(3) 0.000(3) -0.004(4) C7A 0.032(4) 0.032(5) 0.058(6) -0.001(4) 0.002(4) 0.005(3) O8A 0.095(6) 0.061(5) 0.052(4) 0.011(3) -0.001(4) 0.035(4) C9A 0.045(5) 0.038(5) 0.075(6) -0.015(5) -0.011(5) 0.008(4) C10A 0.045(5) 0.032(4) 0.034(4) -0.006(4) 0.003(4) -0.004(4) O11A 0.084(5) 0.090(6) 0.030(3) 0.000(3) 0.001(3) -0.038(5) C12A 0.045(5) 0.058(6) 0.037(4) -0.014(4) -0.009(4) -0.010(4) O13A 0.045(3) 0.044(3) 0.028(3) -0.002(2) 0.003(3) -0.007(3) C14A 0.036(5) 0.043(5) 0.035(4) -0.009(4) -0.005(4) 0.005(4) O15A 0.051(4) 0.051(4) 0.049(4) -0.013(3) 0.004(3) 0.001(3) C16A 0.064(6) 0.061(6) 0.029(4) -0.009(4) 0.007(4) -0.010(5) O2B 0.040(3) 0.039(3) 0.024(3) 0.001(2) -0.002(2) -0.003(2) O4B 0.034(3) 0.035(3) 0.025(2) 0.009(2) 0.007(2) 0.008(2) C6B 0.038(5) 0.042(5) 0.042(5) -0.003(4) -0.001(4) 0.004(4) C7B 0.050(6) 0.064(6) 0.028(4) -0.001(4) -0.005(4) -0.003(5) O8B 0.077(5) 0.093(6) 0.038(4) -0.011(4) -0.014(4) -0.025(5) C9B 0.071(7) 0.119(10) 0.031(5) -0.003(6) 0.006(5) -0.016(7) C10B 0.058(7) 0.123(11) 0.048(6) -0.010(7) -0.005(5) -0.032(7) O11B 0.111(8) 0.155(10) 0.075(6) 0.005(6) -0.006(6) -0.071(8) C12B 0.074(8) 0.154(15) 0.075(8) -0.001(9) 0.027(7) -0.064(9) O13B 0.057(4) 0.045(3) 0.033(3) -0.004(3) -0.010(3) -0.009(3) C14B 0.075(7) 0.051(6) 0.038(5) -0.003(5) 0.001(5) -0.021(5) O15B 0.111(7) 0.093(6) 0.065(5) -0.040(5) -0.003(5) -0.013(6) C16B 0.094(8) 0.066(7) 0.042(5) 0.016(5) -0.021(6) -0.039(6) O2C 0.033(3) 0.031(3) 0.039(3) 0.002(2) 0.000(2) -0.002(2) O4C 0.036(3) 0.055(4) 0.031(3) 0.012(3) 0.003(2) -0.005(3) C6C 0.053(5) 0.046(5) 0.027(4) 0.000(4) -0.004(4) -0.011(4) C7C 0.049(6) 0.045(5) 0.046(5) -0.002(4) 0.008(4) -0.012(5) O8C 0.038(4) 0.061(5) 0.117(6) -0.025(5) 0.023(4) -0.010(3) C9C 0.061(7) 0.043(6) 0.087(8) 0.002(5) -0.005(6) -0.017(5) C10C 0.042(5) 0.035(5) 0.028(4) -0.011(4) -0.001(3) -0.010(4) O11C 0.064(4) 0.037(4) 0.044(3) -0.011(3) -0.009(3) 0.005(3) C12 0.039(5) 0.051(5) 0.030(4) -0.007(4) -0.002(4) -0.007(4) O13C 0.054(4) 0.044(3) 0.037(3) 0.006(3) -0.013(3) -0.013(3) C14C 0.053(6) 0.046(6) 0.049(5) -0.010(5) -0.012(4) -0.014(5) O15C 0.094(6) 0.052(4) 0.076(5) 0.016(4) -0.036(4) -0.036(4) C16C 0.067(7) 0.059(6) 0.064(6) 0.004(5) -0.030(6) -0.022(5) O2D 0.048(3) 0.034(3) 0.033(3) 0.000(2) 0.001(3) -0.004(3) O4D 0.033(3) 0.039(3) 0.026(3) 0.008(2) -0.002(2) -0.006(2) C6D 0.066(6) 0.049(6) 0.048(5) -0.003(5) 0.009(5) -0.016(5) C7D 0.067(7) 0.043(6) 0.052(6) -0.005(5) -0.009(5) 0.001(5) O8D 0.091(6) 0.057(5) 0.092(6) -0.038(4) -0.008(5) 0.009(4) C9D 0.119(12) 0.049(7) 0.128(12) -0.001(8) -0.017(10) 0.040(8) C10D 0.039(5) 0.139(11) 0.018(4) 0.011(5) 0.012(4) 0.022(6) C12D 0.048(6) 0.108(9) 0.040(5) 0.002(6) -0.014(5) 0.009(6) O13D 0.072(6) 0.091(6) 0.078(5) -0.061(5) 0.035(4) -0.037(5) C14D 0.102(11) 0.121(11) 0.048(6) -0.057(7) 0.057(7) -0.046(8) O3E 0.079(5) 0.037(3) 0.071(4) -0.028(3) -0.038(4) 0.032(3) O4E 0.036(3) 0.028(3) 0.030(3) 0.009(2) -0.011(2) -0.005(2) C6E 0.033(4) 0.031(4) 0.021(3) -0.003(3) -0.001(3) -0.002(3) C10 0.045(5) 0.051(5) 0.025(4) -0.009(4) -0.007(4) -0.002(4) O8E 0.053(4) 0.073(5) 0.038(3) -0.019(3) -0.001(3) -0.017(3) C11 0.059(6) 0.055(6) 0.051(5) -0.020(5) -0.007(5) -0.015(5) O13E 0.030(3) 0.035(3) 0.027(3) -0.001(2) 0.001(2) -0.007(2) C14E 0.036(5) 0.041(5) 0.035(4) -0.001(4) -0.008(4) -0.004(4) O15E 0.082(5) 0.070(5) 0.063(5) -0.027(4) 0.010(4) -0.034(4) C16E 0.038(5) 0.054(5) 0.047(5) 0.014(4) -0.014(4) -0.015(4) O2F 0.074(4) 0.048(4) 0.021(3) -0.001(3) 0.001(3) 0.011(3) C6F 0.040(5) 0.039(4) 0.022(4) -0.002(3) 0.002(3) -0.003(4) C7F 0.134(11) 0.064(7) 0.026(5) 0.006(5) 0.039(6) 0.020(7) C9F 0.226(19) 0.060(7) 0.038(6) 0.000(5) 0.046(9) 0.044(10) C10F 0.061(6) 0.037(5) 0.023(4) 0.002(3) 0.007(4) 0.008(4) O11F 0.057(4) 0.046(4) 0.053(4) -0.010(3) -0.013(3) 0.007(3) C12F 0.062(6) 0.055(6) 0.056(6) -0.004(5) 0.008(5) 0.021(5) O13F 0.043(3) 0.038(3) 0.026(3) -0.011(2) -0.002(2) 0.001(3) C14F 0.066(6) 0.029(4) 0.029(4) 0.001(4) -0.012(4) 0.000(4) O15F 0.077(5) 0.048(4) 0.041(3) -0.014(3) 0.006(4) 0.006(3) C20 0.082(7) 0.053(6) 0.044(5) -0.007(5) -0.030(5) -0.004(5) O2G 0.026(3) 0.048(3) 0.027(3) 0.008(2) 0.007(2) -0.006(2) O3G 0.030(3) 0.037(3) 0.021(2) 0.001(2) 0.005(2) 0.005(2) O4G 0.030(3) 0.029(3) 0.027(3) 0.005(2) 0.001(2) 0.002(2) C6G 0.031(4) 0.037(4) 0.041(5) 0.014(4) 0.004(4) 0.001(4) C7G 0.029(4) 0.049(5) 0.052(5) 0.013(5) 0.003(4) -0.002(4) O8G 0.047(4) 0.058(4) 0.051(4) -0.007(3) -0.001(3) -0.016(3) C9G 0.052(6) 0.076(7) 0.060(6) 0.004(6) 0.021(5) -0.014(5) C10G 0.047(5) 0.038(5) 0.028(4) 0.006(4) 0.011(4) 0.011(4) O11G 0.089(5) 0.065(4) 0.023(3) -0.011(3) -0.007(3) 0.028(4) C12G 0.059(6) 0.048(5) 0.038(5) 0.000(4) 0.007(4) 0.012(5) O13G 0.033(3) 0.060(4) 0.079(5) 0.009(4) 0.013(3) -0.008(3) C14G 0.043(6) 0.154(13) 0.035(5) -0.011(7) 0.003(5) 0.009(7) O2H 0.041(3) 0.040(3) 0.031(3) 0.003(2) 0.007(2) 0.006(3) O4H 0.033(3) 0.037(3) 0.027(3) 0.009(2) 0.000(2) -0.001(2) C6H 0.040(5) 0.039(4) 0.027(4) -0.003(3) 0.001(3) -0.006(4) C7H 0.080(7) 0.056(6) 0.041(5) 0.003(5) 0.009(5) 0.030(6) C9H 0.086(8) 0.065(7) 0.039(5) -0.013(5) -0.011(5) 0.025(6) C10H 0.090(8) 0.056(7) 0.063(7) -0.002(5) -0.032(6) -0.020(6) C12H 0.105(10) 0.071(8) 0.060(6) -0.014(6) -0.015(7) -0.037(7) O13H 0.077(5) 0.061(4) 0.055(4) -0.035(3) 0.042(4) -0.034(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C2 1.32(2) . ? C2 C4 1.498(5) . ? C2 C3 1.524(17) . ? C1A O5A 1.398(9) . ? C1A O4H 1.408(9) . ? C1A C2A 1.523(11) . ? O2A C7A 1.354(10) . ? O2A C2A 1.449(9) . ? C2A C3A 1.510(10) . ? O3A C10A 1.345(10) . ? O3A C3A 1.436(9) . ? C3A C4A 1.518(10) . ? O4A C1B 1.396(9) . ? O4A C4A 1.440(9) . ? C4A C5A 1.556(10) . ? O5A C5A 1.448(9) . ? C5A C6A 1.502(11) . ? C6A O13A 1.444(10) . ? C7A O8A 1.187(11) . ? C7A C9A 1.475(13) . ? C10A O11A 1.190(10) . ? C10A C12A 1.490(12) . ? O13A C14A 1.334(10) . ? C14A O15A 1.206(10) . ? C14A C16A 1.499(13) . ? C1B O5B 1.396(9) . ? C1B C2B 1.529(10) . ? O2B C7B 1.377(10) . ? O2B C2B 1.450(9) . ? C2B C3B 1.505(11) . ? O3B C10B 1.290(13) . ? O3B C3B 1.440(10) . ? C3B C4B 1.522(11) . ? O4B C1C 1.400(9) . ? O4B C4B 1.435(9) . ? C4B C5B 1.523(11) . ? O5B C5B 1.431(9) . ? C5B C6B 1.490(11) . ? C6B O13B 1.456(11) . ? C7B O8B 1.184(12) . ? C7B C9B 1.503(14) . ? C10B O11B 1.215(13) . ? C10B C12B 1.462(16) . ? O13B C14B 1.340(11) . ? C14B O15B 1.189(14) . ? C14B C16B 1.486(17) . ? C1C O5C 1.419(9) . ? C1C C2C 1.521(10) . ? O2C C7C 1.363(11) . ? O2C C2C 1.438(9) . ? C2C C3C 1.500(10) . ? O3C C10C 1.375(9) . ? O3C C3C 1.447(9) . ? C3C C4C 1.527(11) . ? O4C C1D 1.415(9) . ? O4C C4C 1.438(9) . ? C4C C5C 1.521(10) . ? O5C C5C 1.446(9) . ? C5C C6C 1.508(12) . ? C6C O13C 1.437(10) . ? C7C O8C 1.185(12) . ? C7C C9C 1.474(14) . ? C10C O11C 1.183(10) . ? C10C C12 1.485(12) . ? O13C C14C 1.336(11) . ? C14C O15C 1.203(12) . ? C14C C16C 1.485(14) . ? C1D O5D 1.410(10) . ? C1D C2D 1.539(11) . ? O2D C7D 1.358(12) . ? O2D C2D 1.423(10) . ? C2D C3D 1.519(11) . ? O3D C10D 1.321(10) . ? O3D C3D 1.428(10) . ? C3D C4D 1.544(12) . ? O4D C1E 1.392(9) . ? O4D C4D 1.417(10) . ? C4D C5D 1.547(11) . ? O5D C5D 1.428(10) . ? C5D C6D 1.513(13) . ? C6D O13D 1.415(12) . ? C7D O8D 1.205(12) . ? C7D C9D 1.468(17) . ? C10D O11D 1.182(13) . ? C10D C12D 1.509(14) . ? O13D C14D 1.337(18) . ? C14D O15D 1.182(14) . ? C14D C16D 1.51(2) . ? C1E O5E 1.413(9) . ? C1E C2E 1.541(11) . ? O2E C10 1.357(10) . ? O2E C2E 1.431(9) . ? C2E C3E 1.491(11) . ? O3E C10E 1.230(17) . ? O3E C3E 1.439(11) . ? C3E C4E 1.520(11) . ? O4E C1F 1.403(9) . ? O4E C4E 1.428(9) . ? C4E C5E 1.536(10) . ? O5E C5E 1.444(9) . ? C5E C6E 1.512(10) . ? C6E O13E 1.447(9) . ? C10 O8E 1.195(10) . ? C10 C11 1.494(13) . ? C10E O11E 1.172(17) . ? C10E C12E 1.49(2) . ? O13E C14E 1.338(10) . ? C14E O15E 1.206(11) . ? C14E C16E 1.460(13) . ? C1F O5F 1.408(9) . ? C1F C18 1.512(11) . ? O2F C7F 1.395(14) . ? O2F C18 1.421(10) . ? C18 C3F 1.523(11) . ? O3F C10F 1.371(10) . ? O3F C3F 1.423(9) . ? C3F C4F 1.544(10) . ? O4F C4F 1.414(9) . ? O4F C1G 1.418(9) . ? C4F C5F 1.519(10) . ? O5F C5F 1.452(9) . ? C5F C6F 1.512(10) . ? C6F O13F 1.433(10) . ? C7F O8F 1.201(16) . ? C7F C9F 1.509(16) . ? C10F O11F 1.200(11) . ? C10F C12F 1.501(13) . ? O13F C14F 1.384(10) . ? C14F O15F 1.191(11) . ? C14F C20 1.463(15) . ? C1G O5G 1.399(9) . ? C1G C2G 1.521(11) . ? O2G C7G 1.358(11) . ? O2G C2G 1.442(9) . ? C2G C3G 1.512(11) . ? O3G C10G 1.373(10) . ? O3G C3G 1.443(9) . ? C3G C4G 1.522(10) . ? O4G C1H 1.422(9) . ? O4G C4G 1.422(9) . ? C4G C5G 1.535(10) . ? O5G C5G 1.432(9) . ? C5G C6G 1.521(11) . ? C6G O13G 1.429(11) . ? C7G O8G 1.216(11) . ? C7G C9G 1.495(13) . ? C10G O11G 1.202(10) . ? C10G C12G 1.471(13) . ? O13G C14G 1.328(12) . ? C14G O15G 1.149(15) . ? C14G C16G 1.431(18) . ? C1H O5H 1.429(9) . ? C1H C2H 1.522(10) . ? O2H C7H 1.318(11) . ? O2H C2H 1.416(9) . ? C2H C3H 1.514(11) . ? O3H C10H 1.346(12) . ? O3H C3H 1.419(10) . ? C3H C4H 1.519(10) . ? O4H C4H 1.437(9) . ? C4H C5H 1.534(11) . ? O5H C5H 1.430(9) . ? C5H C6H 1.521(10) . ? C6H O13H 1.423(10) . ? C7H O8H 1.253(13) . ? C7H C9H 1.463(13) . ? C10H O11H 1.230(16) . ? C10H C12H 1.469(16) . ? O13H C14Q 1.326(5) . ? O13H C14P 1.327(5) . ? C6 C7 1.540(5) . ? C7 O5 1.400(5) . ? C7 C8 1.537(5) . ? C15H C14P 1.499(4) . ? O14P C14P 1.201(5) . ? O14P O14P 1.78(3) 8_665 ? O14Q C14Q 1.199(5) . ? C14Q C15J 1.33(3) . ? 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 O1 C2 C4 107.5(19) . . ? O1 C2 C3 119.9(18) . . ? C4 C2 C3 114(2) . . ? O5A C1A O4H 111.5(6) . . ? O5A C1A C2A 108.9(6) . . ? O4H C1A C2A 109.4(6) . . ? C7A O2A C2A 115.0(6) . . ? O2A C2A C3A 108.9(6) . . ? O2A C2A C1A 111.7(6) . . ? C3A C2A C1A 108.8(6) . . ? C10A O3A C3A 119.2(6) . . ? O3A C3A C2A 109.9(6) . . ? O3A C3A C4A 105.3(6) . . ? C2A C3A C4A 109.0(6) . . ? C1B O4A C4A 117.9(5) . . ? O4A C4A C3A 106.9(6) . . ? O4A C4A C5A 108.4(6) . . ? C3A C4A C5A 112.2(6) . . ? C1A O5A C5A 113.0(5) . . ? O5A C5A C6A 106.8(6) . . ? O5A C5A C4A 110.1(6) . . ? C6A C5A C4A 113.1(6) . . ? O13A C6A C5A 107.0(6) . . ? O8A C7A O2A 122.8(8) . . ? O8A C7A C9A 125.9(9) . . ? O2A C7A C9A 111.2(8) . . ? O11A C10A O3A 123.7(8) . . ? O11A C10A C12A 125.1(8) . . ? O3A C10A C12A 111.2(7) . . ? C14A O13A C6A 116.2(6) . . ? O15A C14A O13A 123.3(8) . . ? O15A C14A C16A 125.6(8) . . ? O13A C14A C16A 111.0(7) . . ? O5B C1B O4A 112.1(6) . . ? O5B C1B C2B 113.2(6) . . ? O4A C1B C2B 108.7(6) . . ? C7B O2B C2B 115.7(6) . . ? O2B C2B C3B 107.5(6) . . ? O2B C2B C1B 107.9(6) . . ? C3B C2B C1B 110.1(6) . . ? C10B O3B C3B 121.7(7) . . ? O3B C3B C2B 106.7(6) . . ? O3B C3B C4B 109.3(6) . . ? C2B C3B C4B 111.7(7) . . ? C1C O4B C4B 118.7(6) . . ? O4B C4B C3B 110.3(6) . . ? O4B C4B C5B 108.1(6) . . ? C3B C4B C5B 111.4(6) . . ? C1B O5B C5B 113.3(5) . . ? O5B C5B C6B 107.5(6) . . ? O5B C5B C4B 109.2(6) . . ? C6B C5B C4B 111.4(7) . . ? O13B C6B C5B 108.0(7) . . ? O8B C7B O2B 124.0(8) . . ? O8B C7B C9B 127.1(9) . . ? O2B C7B C9B 108.9(8) . . ? O11B C10B O3B 121.8(11) . . ? O11B C10B C12B 122.7(11) . . ? O3B C10B C12B 115.2(10) . . ? C14B O13B C6B 116.3(8) . . ? O15B C14B O13B 122.0(10) . . ? O15B C14B C16B 127.6(10) . . ? O13B C14B C16B 110.4(10) . . ? O4B C1C O5C 111.5(6) . . ? O4B C1C C2C 109.4(6) . . ? O5C C1C C2C 108.7(6) . . ? C7C O2C C2C 116.3(6) . . ? O2C C2C C3C 108.0(6) . . ? O2C C2C C1C 110.2(6) . . ? C3C C2C C1C 111.3(6) . . ? C10C O3C C3C 119.0(6) . . ? O3C C3C C2C 108.4(6) . . ? O3C C3C C4C 106.3(6) . . ? C2C C3C C4C 111.2(6) . . ? C1D O4C C4C 115.5(6) . . ? O4C C4C C5C 107.8(6) . . ? O4C C4C C3C 109.9(6) . . ? C5C C4C C3C 110.6(6) . . ? C1C O5C C5C 114.0(5) . . ? O5C C5C C6C 105.4(6) . . ? O5C C5C C4C 109.0(6) . . ? C6C C5C C4C 112.1(7) . . ? O13C C6C C5C 105.4(7) . . ? O8C C7C O2C 123.1(8) . . ? O8C C7C C9C 127.5(9) . . ? O2C C7C C9C 109.4(9) . . ? O11C C10C O3C 122.9(7) . . ? O11C C10C C12 127.7(7) . . ? O3C C10C C12 109.4(7) . . ? C14C O13C C6C 117.1(7) . . ? O15C C14C O13C 122.4(9) . . ? O15C C14C C16C 127.1(8) . . ? O13C C14C C16C 110.5(8) . . ? O5D C1D O4C 111.6(6) . . ? O5D C1D C2D 113.8(6) . . ? O4C C1D C2D 109.1(6) . . ? C7D O2D C2D 116.2(7) . . ? O2D C2D C3D 110.2(6) . . ? O2D C2D C1D 109.6(6) . . ? C3D C2D C1D 108.6(6) . . ? C10D O3D C3D 118.3(7) . . ? O3D C3D C2D 104.5(6) . . ? O3D C3D C4D 111.5(6) . . ? C2D C3D C4D 110.6(7) . . ? C1E O4D C4D 118.0(6) . . ? O4D C4D C3D 109.1(6) . . ? O4D C4D C5D 108.1(6) . . ? C3D C4D C5D 111.5(7) . . ? C1D O5D C5D 116.2(6) . . ? O5D C5D C6D 106.4(7) . . ? O5D C5D C4D 110.7(6) . . ? C6D C5D C4D 111.2(7) . . ? O13D C6D C5D 111.7(8) . . ? O8D C7D O2D 121.0(9) . . ? O8D C7D C9D 126.5(10) . . ? O2D C7D C9D 112.5(9) . . ? O11D C10D O3D 122.1(9) . . ? O11D C10D C12D 125.0(9) . . ? O3D C10D C12D 112.8(7) . . ? C14D O13D C6D 117.6(8) . . ? O15D C14D O13D 121.0(11) . . ? O15D C14D C16D 120.8(15) . . ? O13D C14D C16D 118.1(11) . . ? O4D C1E O5E 111.2(6) . . ? O4D C1E C2E 108.8(6) . . ? O5E C1E C2E 108.1(6) . . ? C10 O2E C2E 117.4(6) . . ? O2E C2E C3E 111.0(6) . . ? O2E C2E C1E 106.6(6) . . ? C3E C2E C1E 110.2(6) . . ? C10E O3E C3E 130.7(11) . . ? O3E C3E C2E 109.1(6) . . ? O3E C3E C4E 105.2(7) . . ? C2E C3E C4E 112.0(7) . . ? C1F O4E C4E 118.3(5) . . ? O4E C4E C3E 105.6(6) . . ? O4E C4E C5E 111.8(6) . . ? C3E C4E C5E 110.6(6) . . ? C1E O5E C5E 112.6(5) . . ? O5E C5E C6E 106.3(6) . . ? O5E C5E C4E 109.2(6) . . ? C6E C5E C4E 115.3(6) . . ? O13E C6E C5E 108.5(6) . . ? O8E C10 O2E 123.6(8) . . ? O8E C10 C11 126.6(8) . . ? O2E C10 C11 109.9(8) . . ? O11E C10E O3E 115.4(15) . . ? O11E C10E C12E 125.6(16) . . ? O3E C10E C12E 118.9(14) . . ? C14E O13E C6E 117.4(6) . . ? O15E C14E O13E 121.4(8) . . ? O15E C14E C16E 124.4(8) . . ? O13E C14E C16E 114.2(7) . . ? O4E C1F O5F 111.0(6) . . ? O4E C1F C18 109.7(6) . . ? O5F C1F C18 107.8(6) . . ? C7F O2F C18 114.8(8) . . ? O2F C18 C1F 111.5(6) . . ? O2F C18 C3F 108.1(6) . . ? C1F C18 C3F 111.4(6) . . ? C10F O3F C3F 117.7(6) . . ? O3F C3F C18 107.0(6) . . ? O3F C3F C4F 108.8(6) . . ? C18 C3F C4F 108.4(6) . . ? C4F O4F C1G 116.8(5) . . ? O4F C4F C5F 111.0(6) . . ? O4F C4F C3F 105.8(5) . . ? C5F C4F C3F 110.2(6) . . ? C1F O5F C5F 112.5(5) . . ? O5F C5F C6F 104.0(6) . . ? O5F C5F C4F 110.8(6) . . ? C6F C5F C4F 113.2(6) . . ? O13F C6F C5F 107.5(6) . . ? O8F C7F O2F 123.0(9) . . ? O8F C7F C9F 127.2(12) . . ? O2F C7F C9F 109.6(12) . . ? O11F C10F O3F 122.9(8) . . ? O11F C10F C12F 126.7(8) . . ? O3F C10F C12F 110.2(8) . . ? C14F O13F C6F 116.6(6) . . ? O15F C14F O13F 120.3(8) . . ? O15F C14F C20 128.7(8) . . ? O13F C14F C20 110.9(8) . . ? O5G C1G O4F 110.0(6) . . ? O5G C1G C2G 109.7(6) . . ? O4F C1G C2G 110.2(6) . . ? C7G O2G C2G 115.5(6) . . ? O2G C2G C3G 109.4(6) . . ? O2G C2G C1G 110.5(6) . . ? C3G C2G C1G 109.2(6) . . ? C10G O3G C3G 116.1(6) . . ? O3G C3G C2G 109.5(6) . . ? O3G C3G C4G 110.9(6) . . ? C2G C3G C4G 105.8(6) . . ? C1H O4G C4G 113.6(5) . . ? O4G C4G C3G 110.8(6) . . ? O4G C4G C5G 108.0(6) . . ? C3G C4G C5G 106.7(6) . . ? C1G O5G C5G 113.7(5) . . ? O5G C5G C6G 105.8(6) . . ? O5G C5G C4G 109.4(6) . . ? C6G C5G C4G 114.3(6) . . ? O13G C6G C5G 106.8(7) . . ? O8G C7G O2G 123.1(8) . . ? O8G C7G C9G 125.8(9) . . ? O2G C7G C9G 111.1(8) . . ? O11G C10G O3G 122.5(7) . . ? O11G C10G C12G 126.0(8) . . ? O3G C10G C12G 111.5(7) . . ? C14G O13G C6G 121.7(8) . . ? O15G C14G O13G 117.7(12) . . ? O15G C14G C16G 128.1(13) . . ? O13G C14G C16G 113.5(10) . . ? O4G C1H O5H 112.6(6) . . ? O4G C1H C2H 107.5(6) . . ? O5H C1H C2H 108.9(6) . . ? C7H O2H C2H 117.8(6) . . ? O2H C2H C3H 110.8(6) . . ? O2H C2H C1H 109.1(6) . . ? C3H C2H C1H 108.1(6) . . ? C10H O3H C3H 117.4(7) . . ? O3H C3H C2H 108.9(6) . . ? O3H C3H C4H 111.8(6) . . ? C2H C3H C4H 108.5(6) . . ? C1A O4H C4H 118.5(6) . . ? O4H C4H C3H 106.6(6) . . ? O4H C4H C5H 112.3(6) . . ? C3H C4H C5H 108.4(6) . . ? C1H O5H C5H 115.5(5) . . ? O5H C5H C6H 104.6(6) . . ? O5H C5H C4H 112.0(6) . . ? C6H C5H C4H 110.2(6) . . ? O13H C6H C5H 109.2(7) . . ? O8H C7H O2H 121.6(9) . . ? O8H C7H C9H 124.2(10) . . ? O2H C7H C9H 113.8(8) . . ? O11H C10H O3H 119.9(10) . . ? O11H C10H C12H 125.7(11) . . ? O3H C10H C12H 114.2(11) . . ? C14Q O13H C14P 33.4(12) . . ? C14Q O13H C6H 125.2(10) . . ? C14P O13H C6H 119.4(9) . . ? O5 C7 C8 103.2(8) . . ? O5 C7 C6 114(5) . . ? C8 C7 C6 102.2(7) . . ? C14P O14P O14P 128.4(17) . 8_665 ? O14P C14P O13H 114.1(13) . . ? O14P C14P C15H 126.3(18) . . ? O13H C14P C15H 114.3(16) . . ? O14Q C14Q O13H 106.0(13) . . ? O14Q C14Q C15J 130(2) . . ? O13H C14Q C15J 122(2) . . ? 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 C7A O2A C2A C3A -154.6(6) . . . . ? C7A O2A C2A C1A 85.2(8) . . . . ? O5A C1A C2A O2A -175.0(5) . . . . ? O4H C1A C2A O2A 62.9(8) . . . . ? O5A C1A C2A C3A 64.7(7) . . . . ? O4H C1A C2A C3A -57.4(8) . . . . ? C10A O3A C3A C2A -122.9(7) . . . . ? C10A O3A C3A C4A 119.8(7) . . . . ? O2A C2A C3A O3A 65.6(7) . . . . ? C1A C2A C3A O3A -172.4(6) . . . . ? O2A C2A C3A C4A -179.5(6) . . . . ? C1A C2A C3A C4A -57.5(8) . . . . ? C1B O4A C4A C3A 122.6(6) . . . . ? C1B O4A C4A C5A -116.3(7) . . . . ? O3A C3A C4A O4A -72.6(7) . . . . ? C2A C3A C4A O4A 169.6(6) . . . . ? O3A C3A C4A C5A 168.8(6) . . . . ? C2A C3A C4A C5A 50.9(8) . . . . ? O4H C1A O5A C5A 55.7(8) . . . . ? C2A C1A O5A C5A -65.1(7) . . . . ? C1A O5A C5A C6A -179.8(6) . . . . ? C1A O5A C5A C4A 56.9(7) . . . . ? O4A C4A C5A O5A -167.0(5) . . . . ? C3A C4A C5A O5A -49.2(8) . . . . ? O4A C4A C5A C6A 73.5(7) . . . . ? C3A C4A C5A C6A -168.7(6) . . . . ? O5A C5A C6A O13A -64.3(7) . . . . ? C4A C5A C6A O13A 57.0(8) . . . . ? C2A O2A C7A O8A -3.5(12) . . . . ? C2A O2A C7A C9A 174.5(7) . . . . ? C3A O3A C10A O11A 2.9(12) . . . . ? C3A O3A C10A C12A -175.7(7) . . . . ? C5A C6A O13A C14A 173.4(6) . . . . ? C6A O13A C14A O15A 1.6(11) . . . . ? C6A O13A C14A C16A -179.6(7) . . . . ? C4A O4A C1B O5B 97.4(7) . . . . ? C4A O4A C1B C2B -136.7(6) . . . . ? C7B O2B C2B C3B -91.5(8) . . . . ? C7B O2B C2B C1B 149.7(7) . . . . ? O5B C1B C2B O2B 92.8(7) . . . . ? O4A C1B C2B O2B -32.4(8) . . . . ? O5B C1B C2B C3B -24.3(9) . . . . ? O4A C1B C2B C3B -149.5(6) . . . . ? C10B O3B C3B C2B -102.7(11) . . . . ? C10B O3B C3B C4B 136.4(10) . . . . ? O2B C2B C3B O3B -179.4(5) . . . . ? C1B C2B C3B O3B -62.1(8) . . . . ? O2B C2B C3B C4B -60.1(8) . . . . ? C1B C2B C3B C4B 57.3(8) . . . . ? C1C O4B C4B C3B 116.3(7) . . . . ? C1C O4B C4B C5B -121.7(7) . . . . ? O3B C3B C4B O4B -149.9(6) . . . . ? C2B C3B C4B O4B 92.3(7) . . . . ? O3B C3B C4B C5B 90.0(7) . . . . ? C2B C3B C4B C5B -27.8(9) . . . . ? O4A C1B O5B C5B 84.9(7) . . . . ? C2B C1B O5B C5B -38.6(8) . . . . ? C1B O5B C5B C6B -169.6(6) . . . . ? C1B O5B C5B C4B 69.5(7) . . . . ? O4B C4B C5B O5B -153.4(6) . . . . ? C3B C4B C5B O5B -32.0(8) . . . . ? O4B C4B C5B C6B 88.0(8) . . . . ? C3B C4B C5B C6B -150.6(7) . . . . ? O5B C5B C6B O13B 69.2(8) . . . . ? C4B C5B C6B O13B -171.2(6) . . . . ? C2B O2B C7B O8B 1.9(13) . . . . ? C2B O2B C7B C9B 179.4(8) . . . . ? C3B O3B C10B O11B 5(2) . . . . ? C3B O3B C10B C12B 179.8(11) . . . . ? C5B C6B O13B C14B -163.0(7) . . . . ? C6B O13B C14B O15B -1.7(14) . . . . ? C6B O13B C14B C16B 177.3(7) . . . . ? C4B O4B C1C O5C 106.8(7) . . . . ? C4B O4B C1C C2C -132.8(6) . . . . ? C7C O2C C2C C3C -144.8(7) . . . . ? C7C O2C C2C C1C 93.5(8) . . . . ? O4B C1C C2C O2C 53.9(8) . . . . ? O5C C1C C2C O2C 176.0(5) . . . . ? O4B C1C C2C C3C -65.9(8) . . . . ? O5C C1C C2C C3C 56.2(8) . . . . ? C10C O3C C3C C2C -111.3(7) . . . . ? C10C O3C C3C C4C 129.0(7) . . . . ? O2C C2C C3C O3C 70.2(7) . . . . ? C1C C2C C3C O3C -168.6(6) . . . . ? O2C C2C C3C C4C -173.3(6) . . . . ? C1C C2C C3C C4C -52.2(8) . . . . ? C1D O4C C4C C5C -151.9(7) . . . . ? C1D O4C C4C C3C 87.5(8) . . . . ? O3C C3C C4C O4C -71.9(7) . . . . ? C2C C3C C4C O4C 170.3(6) . . . . ? O3C C3C C4C C5C 169.2(6) . . . . ? C2C C3C C4C C5C 51.4(8) . . . . ? O4B C1C O5C C5C 58.3(7) . . . . ? C2C C1C O5C C5C -62.4(7) . . . . ? C1C O5C C5C C6C -177.4(6) . . . . ? C1C O5C C5C C4C 62.1(8) . . . . ? O4C C4C C5C O5C -174.4(6) . . . . ? C3C C4C C5C O5C -54.3(8) . . . . ? O4C C4C C5C C6C 69.3(8) . . . . ? C3C C4C C5C C6C -170.5(7) . . . . ? O5C C5C C6C O13C 74.0(8) . . . . ? C4C C5C C6C O13C -167.6(7) . . . . ? C2C O2C C7C O8C -0.6(13) . . . . ? C2C O2C C7C C9C 179.6(7) . . . . ? C3C O3C C10C O11C 3.7(11) . . . . ? C3C O3C C10C C12 -176.7(6) . . . . ? C5C C6C O13C C14C 177.8(8) . . . . ? C6C O13C C14C O15C 2.5(14) . . . . ? C6C O13C C14C C16C -177.3(8) . . . . ? C4C O4C C1D O5D 102.0(7) . . . . ? C4C O4C C1D C2D -131.4(7) . . . . ? C7D O2D C2D C3D -86.5(8) . . . . ? C7D O2D C2D C1D 154.1(7) . . . . ? O5D C1D C2D O2D 84.7(8) . . . . ? O4C C1D C2D O2D -40.7(8) . . . . ? O5D C1D C2D C3D -35.7(9) . . . . ? O4C C1D C2D C3D -161.1(6) . . . . ? C10D O3D C3D C2D -154.9(9) . . . . ? C10D O3D C3D C4D 85.6(10) . . . . ? O2D C2D C3D O3D -178.6(6) . . . . ? C1D C2D C3D O3D -58.6(8) . . . . ? O2D C2D C3D C4D -58.5(8) . . . . ? C1D C2D C3D C4D 61.5(8) . . . . ? C1E O4D C4D C3D 105.5(7) . . . . ? C1E O4D C4D C5D -133.0(6) . . . . ? O3D C3D C4D O4D -152.0(6) . . . . ? C2D C3D C4D O4D 92.1(7) . . . . ? O3D C3D C4D C5D 88.6(8) . . . . ? C2D C3D C4D C5D -27.3(9) . . . . ? O4C C1D O5D C5D 97.9(7) . . . . ? C2D C1D O5D C5D -26.0(9) . . . . ? C1D O5D C5D C6D -177.0(7) . . . . ? C1D O5D C5D C4D 62.1(8) . . . . ? O4D C4D C5D O5D -151.7(6) . . . . ? C3D C4D C5D O5D -31.7(9) . . . . ? O4D C4D C5D C6D 90.3(9) . . . . ? C3D C4D C5D C6D -149.7(8) . . . . ? O5D C5D C6D O13D 73.4(10) . . . . ? C4D C5D C6D O13D -166.0(8) . . . . ? C2D O2D C7D O8D 3.3(13) . . . . ? C2D O2D C7D C9D -177.5(10) . . . . ? C3D O3D C10D O11D -7.9(18) . . . . ? C3D O3D C10D C12D 176.2(9) . . . . ? C5D C6D O13D C14D 91.0(12) . . . . ? C6D O13D C14D O15D 0.2(19) . . . . ? C6D O13D C14D C16D 177.1(12) . . . . ? C4D O4D C1E O5E 97.1(7) . . . . ? C4D O4D C1E C2E -143.8(6) . . . . ? C10 O2E C2E C3E -99.3(8) . . . . ? C10 O2E C2E C1E 140.7(7) . . . . ? O4D C1E C2E O2E 58.2(7) . . . . ? O5E C1E C2E O2E 179.1(5) . . . . ? O4D C1E C2E C3E -62.4(8) . . . . ? O5E C1E C2E C3E 58.6(8) . . . . ? C10E O3E C3E C2E -104.3(13) . . . . ? C10E O3E C3E C4E 135.3(12) . . . . ? O2E C2E C3E O3E 73.7(8) . . . . ? C1E C2E C3E O3E -168.5(7) . . . . ? O2E C2E C3E C4E -170.2(6) . . . . ? C1E C2E C3E C4E -52.4(8) . . . . ? C1F O4E C4E C3E 152.9(6) . . . . ? C1F O4E C4E C5E -86.8(7) . . . . ? O3E C3E C4E O4E -70.4(7) . . . . ? C2E C3E C4E O4E 171.2(6) . . . . ? O3E C3E C4E C5E 168.5(6) . . . . ? C2E C3E C4E C5E 50.1(8) . . . . ? O4D C1E O5E C5E 54.1(7) . . . . ? C2E C1E O5E C5E -65.3(7) . . . . ? C1E O5E C5E C6E -171.7(5) . . . . ? C1E O5E C5E C4E 63.3(7) . . . . ? O4E C4E C5E O5E -170.5(5) . . . . ? C3E C4E C5E O5E -53.2(8) . . . . ? O4E C4E C5E C6E 70.0(8) . . . . ? C3E C4E C5E C6E -172.7(6) . . . . ? O5E C5E C6E O13E -80.3(7) . . . . ? C4E C5E C6E O13E 40.8(8) . . . . ? C2E O2E C10 O8E -1.9(12) . . . . ? C2E O2E C10 C11 177.0(7) . . . . ? C3E O3E C10E O11E 8(2) . . . . ? C3E O3E C10E C12E -173.4(10) . . . . ? C5E C6E O13E C14E -163.7(6) . . . . ? C6E O13E C14E O15E -8.2(12) . . . . ? C6E O13E C14E C16E 168.8(7) . . . . ? C4E O4E C1F O5F 114.4(7) . . . . ? C4E O4E C1F C18 -126.6(7) . . . . ? C7F O2F C18 C1F 98.6(9) . . . . ? C7F O2F C18 C3F -138.6(8) . . . . ? O4E C1F C18 O2F 61.2(8) . . . . ? O5F C1F C18 O2F -177.8(6) . . . . ? O4E C1F C18 C3F -59.6(8) . . . . ? O5F C1F C18 C3F 61.4(8) . . . . ? C10F O3F C3F C18 -107.2(7) . . . . ? C10F O3F C3F C4F 135.8(6) . . . . ? O2F C18 C3F O3F 64.3(8) . . . . ? C1F C18 C3F O3F -172.9(6) . . . . ? O2F C18 C3F C4F -178.5(6) . . . . ? C1F C18 C3F C4F -55.6(8) . . . . ? C1G O4F C4F C5F -93.2(7) . . . . ? C1G O4F C4F C3F 147.2(6) . . . . ? O3F C3F C4F O4F -72.4(7) . . . . ? C18 C3F C4F O4F 171.5(6) . . . . ? O3F C3F C4F C5F 167.5(6) . . . . ? C18 C3F C4F C5F 51.4(8) . . . . ? O4E C1F O5F C5F 56.3(7) . . . . ? C18 C1F O5F C5F -63.9(7) . . . . ? C1F O5F C5F C6F -176.2(6) . . . . ? C1F O5F C5F C4F 61.9(7) . . . . ? O4F C4F C5F O5F -171.0(5) . . . . ? C3F C4F C5F O5F -54.0(8) . . . . ? O4F C4F C5F C6F 72.7(8) . . . . ? C3F C4F C5F C6F -170.4(6) . . . . ? O5F C5F C6F O13F -68.3(7) . . . . ? C4F C5F C6F O13F 52.0(8) . . . . ? C18 O2F C7F O8F 1.5(16) . . . . ? C18 O2F C7F C9F 177.5(9) . . . . ? C3F O3F C10F O11F -4.2(10) . . . . ? C3F O3F C10F C12F 171.6(7) . . . . ? C5F C6F O13F C14F 176.9(6) . . . . ? C6F O13F C14F O15F 2.9(11) . . . . ? C6F O13F C14F C20 -179.2(7) . . . . ? C4F O4F C1G O5G 131.6(6) . . . . ? C4F O4F C1G C2G -107.3(7) . . . . ? C7G O2G C2G C3G -162.3(7) . . . . ? C7G O2G C2G C1G 77.5(8) . . . . ? O5G C1G C2G O2G 179.9(5) . . . . ? O4F C1G C2G O2G 58.6(8) . . . . ? O5G C1G C2G C3G 59.5(8) . . . . ? O4F C1G C2G C3G -61.8(8) . . . . ? C10G O3G C3G C2G -116.1(7) . . . . ? C10G O3G C3G C4G 127.4(7) . . . . ? O2G C2G C3G O3G 56.7(7) . . . . ? C1G C2G C3G O3G 177.8(6) . . . . ? O2G C2G C3G C4G 176.3(6) . . . . ? C1G C2G C3G C4G -62.6(7) . . . . ? C1H O4G C4G C3G 93.8(7) . . . . ? C1H O4G C4G C5G -149.7(6) . . . . ? O3G C3G C4G O4G -60.9(8) . . . . ? C2G C3G C4G O4G -179.6(6) . . . . ? O3G C3G C4G C5G -178.2(6) . . . . ? C2G C3G C4G C5G 63.1(7) . . . . ? O4F C1G O5G C5G 63.2(7) . . . . ? C2G C1G O5G C5G -58.2(7) . . . . ? C1G O5G C5G C6G -176.3(6) . . . . ? C1G O5G C5G C4G 60.1(7) . . . . ? O4G C4G C5G O5G 179.4(5) . . . . ? C3G C4G C5G O5G -61.4(7) . . . . ? O4G C4G C5G C6G 61.1(8) . . . . ? C3G C4G C5G C6G -179.8(6) . . . . ? O5G C5G C6G O13G 148.3(6) . . . . ? C4G C5G C6G O13G -91.3(8) . . . . ? C2G O2G C7G O8G -0.6(12) . . . . ? C2G O2G C7G C9G 176.8(7) . . . . ? C3G O3G C10G O11G -2.3(11) . . . . ? C3G O3G C10G C12G 177.2(7) . . . . ? C5G C6G O13G C14G -174.5(9) . . . . ? C6G O13G C14G O15G -13.7(19) . . . . ? C6G O13G C14G C16G 175.8(10) . . . . ? C4G O4G C1H O5H 78.2(7) . . . . ? C4G O4G C1H C2H -161.8(6) . . . . ? C7H O2H C2H C3H -113.3(9) . . . . ? C7H O2H C2H C1H 127.8(8) . . . . ? O4G C1H C2H O2H 59.1(7) . . . . ? O5H C1H C2H O2H -178.7(6) . . . . ? O4G C1H C2H C3H -61.4(7) . . . . ? O5H C1H C2H C3H 60.8(8) . . . . ? C10H O3H C3H C2H -122.2(9) . . . . ? C10H O3H C3H C4H 118.0(9) . . . . ? O2H C2H C3H O3H 55.3(8) . . . . ? C1H C2H C3H O3H 174.7(6) . . . . ? O2H C2H C3H C4H 177.1(6) . . . . ? C1H C2H C3H C4H -63.4(8) . . . . ? O5A C1A O4H C4H 104.1(7) . . . . ? C2A C1A O4H C4H -135.5(6) . . . . ? C1A O4H C4H C3H 142.8(6) . . . . ? C1A O4H C4H C5H -98.7(7) . . . . ? O3H C3H C4H O4H -60.2(8) . . . . ? C2H C3H C4H O4H 179.8(6) . . . . ? O3H C3H C4H C5H 178.7(6) . . . . ? C2H C3H C4H C5H 58.7(8) . . . . ? O4G C1H O5H C5H 61.9(8) . . . . ? C2H C1H O5H C5H -57.3(8) . . . . ? C1H O5H C5H C6H 173.3(6) . . . . ? C1H O5H C5H C4H 54.0(8) . . . . ? O4H C4H C5H O5H -170.4(6) . . . . ? C3H C4H C5H O5H -53.0(8) . . . . ? O4H C4H C5H C6H 73.6(8) . . . . ? C3H C4H C5H C6H -169.0(7) . . . . ? O5H C5H C6H O13H 64.8(8) . . . . ? C4H C5H C6H O13H -174.6(6) . . . . ? C2H O2H C7H O8H 1.2(16) . . . . ? C2H O2H C7H C9H 174.8(9) . . . . ? C3H O3H C10H O11H -11.3(16) . . . . ? C3H O3H C10H C12H 172.2(9) . . . . ? C5H C6H O13H C14Q 113.1(17) . . . . ? C5H C6H O13H C14P 152.2(15) . . . . ? O14P O14P C14P O13H 147.7(12) 8_665 . . . ? O14P O14P C14P C15H -5(4) 8_665 . . . ? C14Q O13H C14P O14P 139(4) . . . . ? C6H O13H C14P O14P 29(3) . . . . ? C14Q O13H C14P C15H -64.8(14) . . . . ? C6H O13H C14P C15H -175.2(18) . . . . ? C14P O13H C14Q O14Q -122(4) . . . . ? C6H O13H C14Q O14Q -31(3) . . . . ? C14P O13H C14Q C15J 75(3) . . . . ? C6H O13H C14Q C15J 167(2) . . . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 23.29 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 1.213 _refine_diff_density_min -0.725 _refine_diff_density_rms 0.107 data_c:\cctagcd\compd1b _database_code_depnum_ccdc_archive 'CCDC 627127' _audit_creation_method SHELXL-97 _chemical_name_systematic ; octakis(2,3,6-tri-O-acetyl)-gamma-cyclodextrin.2(ethanol).H2O ; _chemical_name_common octakis(2,3,6-tri-O-acetyl)-gamma-cyclodextrin.2(ethanol).H2O _chemical_melting_point 230C _chemical_formula_moiety '(C96 H128 O64).2(C2H5OH).H2O' _chemical_formula_sum 'C100 H142 O67' _chemical_formula_weight 2416.14 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M P4(1)2(1)2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+1/2, x+1/2, z+1/4' '-x, -y, z+1/2' 'y+1/2, -x+1/2, z+3/4' 'x+1/2, -y+1/2, -z+3/4' '-x+1/2, y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 25.0841(1) _cell_length_b 25.0841(1) _cell_length_c 38.2760(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 24083.7(2) _cell_formula_units_Z 8 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 22348 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 25.35 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.333 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 10224 _exptl_absorpt_coefficient_mu 0.113 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9700 _exptl_absorpt_correction_T_max 0.9755 _exptl_absorpt_process_details - _exptl_special_details ; ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD diffractometer' _diffrn_measurement_method 'phi-, omega-scans of 0.7 and 1.0 deg' _diffrn_reflns_number 43624 _diffrn_reflns_av_R_equivalents 0.0272 _diffrn_reflns_av_sigmaI/netI 0.0246 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -45 _diffrn_reflns_limit_l_max 45 _diffrn_reflns_theta_min 2.80 _diffrn_reflns_theta_max 25.35 _reflns_number_total 12011 _reflns_number_gt 10396 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT 2000' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'Isomorphous replacement' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material 'PLATON (Spek, 1990)' _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. Distance restraints were applied to the two disordered components of the acetyl residues on ring H, all with sigma 0.005A, as follows - 1.2A for carbonyl bonds (2x), 1.4A for C-O6 (2x), 1.5A for C-C (carbonyl-methyl), to maintain reasonable geometries for these groups, and 1.5A for C...C (1x) between C15H and C13Q to add to the rigidity of the disordered model. ; _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^)+(0.1337P)^2^+26.6088P] 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 SHELXL _refine_ls_extinction_coef 0.0011(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0(10) _refine_ls_number_reflns 12011 _refine_ls_number_parameters 1473 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0806 _refine_ls_R_factor_gt 0.0699 _refine_ls_wR_factor_ref 0.2029 _refine_ls_wR_factor_gt 0.1939 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.003 _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 C1 C 0.2396(4) 0.8730(4) 0.0130(3) 0.082(3) Uiso 1 1 d . . . H1A H 0.2490 0.8356 0.0090 0.124 Uiso 1 1 calc R . . H1B H 0.2679 0.8904 0.0264 0.124 Uiso 1 1 calc R . . H1C H 0.2353 0.8912 -0.0095 0.124 Uiso 1 1 calc R . . C2 C 0.1878(4) 0.8759(5) 0.0332(3) 0.087(3) Uiso 1 1 d . . . H2A H 0.1947 0.8685 0.0582 0.104 Uiso 1 1 calc R . . H2B H 0.1726 0.9122 0.0313 0.104 Uiso 1 1 calc R . . O3 O 0.1488(4) 0.8361(3) 0.0192(2) 0.103(2) Uiso 1 1 d . . . H3 H 0.1335 0.8488 0.0016 0.124 Uiso 1 1 calc R . . C4 C 0.3116(5) 0.7107(5) -0.0363(3) 0.109(4) Uiso 1 1 d . . . H4A H 0.3337 0.7409 -0.0438 0.163 Uiso 1 1 calc R . . H4B H 0.3044 0.7137 -0.0112 0.163 Uiso 1 1 calc R . . H4C H 0.2779 0.7110 -0.0492 0.163 Uiso 1 1 calc R . . C5 C 0.3400(6) 0.6607(6) -0.0433(4) 0.112(4) Uiso 1 1 d . . . H5A H 0.3651 0.6546 -0.0238 0.135 Uiso 1 1 calc R . . H5B H 0.3135 0.6315 -0.0426 0.135 Uiso 1 1 calc R . . O6 O 0.3658(4) 0.6562(4) -0.0713(3) 0.129(3) Uiso 1 1 d . . . H6 H 0.3449 0.6591 -0.0884 0.155 Uiso 1 1 calc R . . O7 O 0.2793(3) 0.6578(3) -0.1305(2) 0.104(2) Uiso 1 1 d . . . C1A C 0.2280(2) 0.5699(2) 0.14013(14) 0.0287(11) Uani 1 1 d . . . H1 H 0.2553 0.5469 0.1518 0.034 Uiso 1 1 calc R . . O2A O 0.20123(15) 0.49321(15) 0.10356(10) 0.0332(8) Uani 1 1 d . . . C2A C 0.1821(2) 0.5349(2) 0.12684(13) 0.0262(11) Uani 1 1 d . . . H2 H 0.1634 0.5183 0.1472 0.031 Uiso 1 1 calc R . . O3A O 0.09653(14) 0.53956(14) 0.09772(9) 0.0290(8) Uani 1 1 d . . . C3A C 0.1434(2) 0.5701(2) 0.10705(13) 0.0264(10) Uani 1 1 d . . . H3A H 0.1606 0.5857 0.0858 0.032 Uiso 1 1 calc R . . O4A O 0.09420(15) 0.65092(14) 0.11063(9) 0.0304(8) Uani 1 1 d . . . C4A C 0.1240(2) 0.6136(2) 0.13141(13) 0.0260(11) Uani 1 1 d . . . H4 H 0.1001 0.5976 0.1495 0.031 Uiso 1 1 calc R . . O5A O 0.20714(14) 0.60618(14) 0.16450(9) 0.0279(8) Uani 1 1 d . . . C5A C 0.1699(2) 0.6429(2) 0.14948(14) 0.0285(11) Uani 1 1 d . . . H5 H 0.1890 0.6650 0.1317 0.034 Uiso 1 1 calc R . . O6A O 0.12276(17) 0.64627(15) 0.20362(10) 0.0354(9) Uani 1 1 d . . . C6A C 0.1518(2) 0.6791(2) 0.17920(14) 0.0301(11) Uani 1 1 d . . . H6A1 H 0.1830 0.6956 0.1908 0.036 Uiso 1 1 calc R . . H6A2 H 0.1286 0.7079 0.1701 0.036 Uiso 1 1 calc R . . C7A C 0.2188(2) 0.4485(2) 0.11944(19) 0.0411(14) Uani 1 1 d . . . O8A O 0.2233(2) 0.44471(19) 0.15050(14) 0.0565(13) Uani 1 1 d . . . C9A C 0.2312(3) 0.4050(3) 0.0943(2) 0.0512(17) Uani 1 1 d . . . H9A1 H 0.2508 0.3766 0.1063 0.077 Uiso 1 1 calc R . . H9A2 H 0.2531 0.4191 0.0752 0.077 Uiso 1 1 calc R . . H9A3 H 0.1980 0.3905 0.0848 0.077 Uiso 1 1 calc R . . C10A C 0.0828(3) 0.5360(3) 0.06389(16) 0.0428(15) Uani 1 1 d . . . O11A O 0.1097(2) 0.5538(3) 0.04032(11) 0.076(2) Uani 1 1 d . . . C12A C 0.0317(3) 0.5070(3) 0.05987(17) 0.0452(15) Uani 1 1 d . . . H12A H 0.0101 0.5243 0.0418 0.068 Uiso 1 1 calc R . . H12B H 0.0123 0.5074 0.0821 0.068 Uiso 1 1 calc R . . H12C H 0.0389 0.4700 0.0531 0.068 Uiso 1 1 calc R . . C13A C 0.1085(2) 0.6693(2) 0.23332(14) 0.0349(13) Uani 1 1 d . . . O14A O 0.11690(19) 0.71554(18) 0.23998(12) 0.0483(11) Uani 1 1 d . . . C15A C 0.0804(3) 0.6308(3) 0.25721(17) 0.0528(17) Uani 1 1 d . . . H15A H 0.0764 0.6469 0.2804 0.079 Uiso 1 1 calc R . . H15B H 0.1014 0.5979 0.2591 0.079 Uiso 1 1 calc R . . H15C H 0.0452 0.6224 0.2476 0.079 Uiso 1 1 calc R . . C1B C 0.0413(2) 0.6594(2) 0.11908(15) 0.0337(12) Uani 1 1 d . . . H7 H 0.0284 0.6280 0.1328 0.040 Uiso 1 1 calc R . . O2B O 0.04112(19) 0.68551(16) 0.05797(10) 0.0413(10) Uani 1 1 d . . . C2B C 0.0080(3) 0.6629(2) 0.08504(17) 0.0433(15) Uani 1 1 d . . . H8 H -0.0040 0.6264 0.0780 0.052 Uiso 1 1 calc R . . O3B O -0.07138(18) 0.6767(2) 0.11804(16) 0.0627(15) Uani 1 1 d . . . C3B C -0.0398(3) 0.6986(3) 0.0899(2) 0.0511(17) Uani 1 1 d . . . H3B H -0.0613 0.6999 0.0679 0.061 Uiso 1 1 calc R . . O4B O -0.01542(15) 0.78612(15) 0.06922(10) 0.0337(9) Uani 1 1 d . . . C4B C -0.0222(2) 0.7541(2) 0.10007(16) 0.0366(13) Uani 1 1 d . . . H9 H -0.0502 0.7707 0.1152 0.044 Uiso 1 1 calc R . . O5B O 0.03413(15) 0.70502(16) 0.13948(10) 0.0358(9) Uani 1 1 d . . . C5B C 0.0305(2) 0.7538(2) 0.11974(14) 0.0314(12) Uani 1 1 d . . . H10 H 0.0608 0.7559 0.1028 0.038 Uiso 1 1 calc R . . O6B O 0.08734(18) 0.80058(17) 0.15874(11) 0.0420(10) Uani 1 1 d . . . C6B C 0.0340(2) 0.7994(2) 0.14554(15) 0.0370(13) Uani 1 1 d . . . H6B1 H 0.0254 0.8335 0.1338 0.044 Uiso 1 1 calc R . . H6B2 H 0.0084 0.7939 0.1649 0.044 Uiso 1 1 calc R . . C7B C 0.0301(4) 0.6701(3) 0.0255(2) 0.061(2) Uani 1 1 d . . . O8B O -0.0045(3) 0.6378(3) 0.01758(17) 0.096(2) Uani 1 1 d . . . C9B C 0.0664(4) 0.6986(4) 0.0005(2) 0.076(3) Uani 1 1 d . . . H9B1 H 0.0944 0.6742 -0.0074 0.114 Uiso 1 1 calc R . . H9B2 H 0.0827 0.7293 0.0123 0.114 Uiso 1 1 calc R . . H9B3 H 0.0458 0.7110 -0.0197 0.114 Uiso 1 1 calc R . . C10B C -0.1183(4) 0.6533(4) 0.1132(3) 0.075(2) Uani 1 1 d . . . O11B O -0.1326(4) 0.6447(4) 0.0842(2) 0.117(3) Uani 1 1 d . . . C12B C -0.1461(4) 0.6358(4) 0.1449(3) 0.090(3) Uani 1 1 d . . . H12D H -0.1793 0.6177 0.1384 0.136 Uiso 1 1 calc R . . H12E H -0.1543 0.6668 0.1595 0.136 Uiso 1 1 calc R . . H12F H -0.1233 0.6111 0.1580 0.136 Uiso 1 1 calc R . . C13B C 0.0959(3) 0.8309(3) 0.18698(16) 0.0483(17) Uani 1 1 d . . . O14B O 0.0608(3) 0.8567(3) 0.19993(16) 0.0823(19) Uani 1 1 d . . . C15B C 0.1526(4) 0.8278(3) 0.1999(2) 0.067(2) Uani 1 1 d . . . H15D H 0.1616 0.8607 0.2124 0.100 Uiso 1 1 calc R . . H15E H 0.1767 0.8233 0.1800 0.100 Uiso 1 1 calc R . . H15F H 0.1563 0.7973 0.2157 0.100 Uiso 1 1 calc R . . C1C C -0.0475(2) 0.8316(2) 0.06558(14) 0.0298(11) Uani 1 1 d . . . H11 H -0.0773 0.8300 0.0829 0.036 Uiso 1 1 calc R . . O2C O -0.09742(15) 0.78365(14) 0.02143(11) 0.0333(9) Uani 1 1 d . . . C2C C -0.0703(2) 0.8332(2) 0.02895(14) 0.0282(11) Uani 1 1 d . . . H2C H -0.0961 0.8634 0.0270 0.034 Uiso 1 1 calc R . . O3C O -0.05166(14) 0.85163(14) -0.03145(9) 0.0282(8) Uani 1 1 d . . . C3C C -0.0271(2) 0.8395(2) 0.00163(14) 0.0272(11) Uani 1 1 d . . . H3C H -0.0052 0.8063 -0.0001 0.033 Uiso 1 1 calc R . . O4C O 0.05490(15) 0.88686(15) -0.01187(9) 0.0313(8) Uani 1 1 d . . . C4C C 0.0084(2) 0.8876(2) 0.01023(13) 0.0280(11) Uani 1 1 d . . . H12 H -0.0120 0.9213 0.0064 0.034 Uiso 1 1 calc R . . O5C O -0.01742(15) 0.87900(15) 0.07098(9) 0.0314(8) Uani 1 1 d . . . C5C C 0.0274(2) 0.8847(2) 0.04830(13) 0.0283(11) Uani 1 1 d . . . H5C H 0.0519 0.8536 0.0513 0.034 Uiso 1 1 calc R . . O6C O 0.08092(18) 0.92444(16) 0.09162(10) 0.0402(10) Uani 1 1 d . . . C6C C 0.0557(2) 0.9353(2) 0.05897(15) 0.0368(13) Uani 1 1 d . . . H6C1 H 0.0825 0.9454 0.0412 0.044 Uiso 1 1 calc R . . H6C2 H 0.0299 0.9649 0.0615 0.044 Uiso 1 1 calc R . . C7C C -0.1499(2) 0.7826(2) 0.02858(17) 0.0381(13) Uani 1 1 d . . . O8C O -0.17398(18) 0.81983(19) 0.04014(14) 0.0525(12) Uani 1 1 d . . . C9C C -0.1729(3) 0.7291(3) 0.0215(2) 0.0599(19) Uani 1 1 d . . . H9C1 H -0.1677 0.7061 0.0419 0.090 Uiso 1 1 calc R . . H9C2 H -0.1551 0.7133 0.0012 0.090 Uiso 1 1 calc R . . H9C3 H -0.2111 0.7326 0.0167 0.090 Uiso 1 1 calc R . . C10C C -0.0487(2) 0.8147(2) -0.05785(14) 0.0279(11) Uani 1 1 d . . . O11C O -0.02850(17) 0.77178(16) -0.05429(11) 0.0401(10) Uani 1 1 d . . . C12C C -0.0732(2) 0.8371(2) -0.09028(14) 0.0355(12) Uani 1 1 d . . . H12G H -0.0625 0.8154 -0.1104 0.053 Uiso 1 1 calc R . . H12H H -0.0610 0.8738 -0.0936 0.053 Uiso 1 1 calc R . . H12I H -0.1121 0.8366 -0.0881 0.053 Uiso 1 1 calc R . . C13C C 0.1085(3) 0.9646(3) 0.10633(16) 0.0409(14) Uani 1 1 d . . . O14C O 0.1120(3) 1.0075(2) 0.09331(13) 0.0652(16) Uani 1 1 d . . . C15C C 0.1332(3) 0.9459(3) 0.13975(18) 0.0499(16) Uani 1 1 d . . . H15G H 0.1611 0.9710 0.1469 0.075 Uiso 1 1 calc R . . H15H H 0.1490 0.9105 0.1362 0.075 Uiso 1 1 calc R . . H15I H 0.1059 0.9439 0.1580 0.075 Uiso 1 1 calc R . . C1D C 0.0485(2) 0.9142(2) -0.04444(14) 0.0324(12) Uani 1 1 d . . . H1D H 0.0094 0.9194 -0.0484 0.039 Uiso 1 1 calc R . . O2D O 0.11755(15) 0.85312(15) -0.06283(10) 0.0321(8) Uani 1 1 d . . . C2D C 0.0692(2) 0.8780(2) -0.07336(13) 0.0292(11) Uani 1 1 d . . . H2D H 0.0419 0.8503 -0.0790 0.035 Uiso 1 1 calc R . . O3D O 0.02857(15) 0.93644(17) -0.11320(10) 0.0360(9) Uani 1 1 d . . . C3D C 0.0800(2) 0.9125(2) -0.10565(14) 0.0310(12) Uani 1 1 d . . . H3D H 0.0915 0.8895 -0.1256 0.037 Uiso 1 1 calc R . . O4D O 0.17275(14) 0.93315(14) -0.10756(9) 0.0274(8) Uani 1 1 d . . . C4D C 0.1221(2) 0.9549(2) -0.09826(14) 0.0280(11) Uani 1 1 d . . . H4D H 0.1147 0.9877 -0.1123 0.034 Uiso 1 1 calc R . . O5D O 0.07223(16) 0.96471(15) -0.04321(10) 0.0342(9) Uani 1 1 d . . . C5D C 0.1244(2) 0.9686(2) -0.05888(15) 0.0317(12) Uani 1 1 d . . . H5D H 0.1494 0.9435 -0.0468 0.038 Uiso 1 1 calc R . . O6D O 0.1566(2) 1.0351(2) -0.01695(12) 0.0530(13) Uani 1 1 d . . . C6D C 0.1429(3) 1.0254(3) -0.05309(17) 0.0446(15) Uani 1 1 d . . . H6D1 H 0.1744 1.0325 -0.0680 0.054 Uiso 1 1 calc R . . H6D2 H 0.1143 1.0503 -0.0602 0.054 Uiso 1 1 calc R . . C7D C 0.1300(3) 0.8069(2) -0.07914(17) 0.0413(14) Uani 1 1 d . . . O8D O 0.1033(2) 0.7883(2) -0.10195(14) 0.0590(13) Uani 1 1 d . . . C9D C 0.1806(3) 0.7837(3) -0.0658(2) 0.0602(19) Uani 1 1 d . . . H9D1 H 0.1948 0.8064 -0.0472 0.090 Uiso 1 1 calc R . . H9D2 H 0.2065 0.7815 -0.0849 0.090 Uiso 1 1 calc R . . H9D3 H 0.1737 0.7479 -0.0566 0.090 Uiso 1 1 calc R . . C10D C 0.0177(3) 0.9497(4) -0.14572(15) 0.063(2) Uani 1 1 d . . . O11D O 0.0525(3) 0.9514(3) -0.16732(19) 0.092(2) Uiso 1 1 d . . . C12D C -0.0380(3) 0.9704(4) -0.15009(19) 0.059(2) Uani 1 1 d . . . H12J H -0.0376 1.0019 -0.1653 0.089 Uiso 1 1 calc R . . H12K H -0.0526 0.9801 -0.1272 0.089 Uiso 1 1 calc R . . H12L H -0.0603 0.9427 -0.1607 0.089 Uiso 1 1 calc R . . C13D C 0.2067(3) 1.0234(3) -0.00729(18) 0.058(2) Uani 1 1 d . . . O14D O 0.2404(2) 1.0049(3) -0.02672(13) 0.0707(16) Uani 1 1 d . . . C15D C 0.2184(4) 1.0348(5) 0.03048(19) 0.079(3) Uani 1 1 d . . . H15J H 0.2441 1.0087 0.0393 0.118 Uiso 1 1 calc R . . H15K H 0.1853 1.0324 0.0440 0.118 Uiso 1 1 calc R . . H15L H 0.2333 1.0707 0.0327 0.118 Uiso 1 1 calc R . . C1E C 0.1962(2) 0.9529(2) -0.13836(13) 0.0260(11) Uani 1 1 d . . . H1E H 0.1676 0.9658 -0.1544 0.031 Uiso 1 1 calc R . . O2E O 0.19083(15) 0.86528(15) -0.16191(9) 0.0308(8) Uani 1 1 d . . . C2E C 0.2273(2) 0.9085(2) -0.15615(13) 0.0276(11) Uani 1 1 d . . . H2E H 0.2416 0.9215 -0.1790 0.033 Uiso 1 1 calc R . . O3E O 0.30873(16) 0.85762(15) -0.15305(10) 0.0351(9) Uani 1 1 d . . . C3E C 0.2730(2) 0.8903(2) -0.13292(13) 0.0273(11) Uani 1 1 d . . . H3E H 0.2588 0.8697 -0.1126 0.033 Uiso 1 1 calc R . . O4E O 0.34103(14) 0.91418(14) -0.09438(9) 0.0262(7) Uani 1 1 d . . . C4E C 0.30678(19) 0.9367(2) -0.12009(12) 0.0238(10) Uani 1 1 d . . . H4E H 0.3286 0.9511 -0.1398 0.029 Uiso 1 1 calc R . . O5E O 0.23156(14) 0.99572(14) -0.13080(9) 0.0260(7) Uani 1 1 d . . . C5E C 0.2714(2) 0.9811(2) -0.10509(12) 0.0249(10) Uani 1 1 d . . . H5E H 0.2528 0.9671 -0.0839 0.030 Uiso 1 1 calc R . . O6E O 0.33876(14) 1.04338(15) -0.12242(9) 0.0291(8) Uani 1 1 d . . . C6E C 0.3000(2) 1.0318(2) -0.09530(13) 0.0267(11) Uani 1 1 d . . . H6E1 H 0.2742 1.0615 -0.0932 0.032 Uiso 1 1 calc R . . H6E2 H 0.3182 1.0273 -0.0725 0.032 Uiso 1 1 calc R . . C7E C 0.1955(2) 0.8376(2) -0.19166(16) 0.0377(13) Uani 1 1 d . . . O8E O 0.22757(19) 0.8472(2) -0.21416(12) 0.0517(12) Uani 1 1 d . . . C9E C 0.1552(3) 0.7937(3) -0.1926(2) 0.0548(18) Uani 1 1 d . . . H9E1 H 0.1506 0.7814 -0.2167 0.082 Uiso 1 1 calc R . . H9E2 H 0.1210 0.8070 -0.1837 0.082 Uiso 1 1 calc R . . H9E3 H 0.1674 0.7641 -0.1780 0.082 Uiso 1 1 calc R . . C10E C 0.3100(3) 0.8049(3) -0.1484(2) 0.0530(18) Uani 1 1 d . . . O11E O 0.2768(3) 0.7826(2) -0.1320(2) 0.0796(19) Uani 1 1 d . . . C12E C 0.3541(3) 0.7804(3) -0.1677(2) 0.065(2) Uani 1 1 d . . . H12M H 0.3858 0.7793 -0.1528 0.098 Uiso 1 1 calc R . . H12N H 0.3617 0.8014 -0.1886 0.098 Uiso 1 1 calc R . . H12O H 0.3442 0.7440 -0.1744 0.098 Uiso 1 1 calc R . . C13E C 0.3772(2) 1.0786(2) -0.11449(16) 0.0374(13) Uani 1 1 d . . . O14E O 0.3766(2) 1.1033(2) -0.08782(14) 0.0696(16) Uani 1 1 d . . . C15E C 0.4206(2) 1.0796(3) -0.14087(17) 0.0434(15) Uani 1 1 d . . . H15M H 0.4159 1.1105 -0.1562 0.065 Uiso 1 1 calc R . . H15N H 0.4193 1.0468 -0.1548 0.065 Uiso 1 1 calc R . . H15O H 0.4551 1.0821 -0.1290 0.065 Uiso 1 1 calc R . . C1F C 0.3902(2) 0.9394(2) -0.08812(12) 0.0249(10) Uani 1 1 d . . . H1F H 0.3966 0.9672 -0.1063 0.030 Uiso 1 1 calc R . . O2F O 0.43834(16) 0.87438(16) -0.12302(9) 0.0341(9) Uani 1 1 d . . . C2F C 0.4349(2) 0.8981(2) -0.08921(13) 0.0271(11) Uani 1 1 d . . . H2F H 0.4694 0.9162 -0.0838 0.032 Uiso 1 1 calc R . . O3F O 0.47157(15) 0.82029(15) -0.06308(9) 0.0314(8) Uani 1 1 d . . . C3F C 0.42546(19) 0.85468(19) -0.06252(12) 0.0233(10) Uani 1 1 d . . . H3F H 0.3924 0.8342 -0.0682 0.028 Uiso 1 1 calc R . . O4F O 0.40550(14) 0.83961(13) -0.00268(9) 0.0246(7) Uani 1 1 d . . . C4F C 0.42130(19) 0.88006(19) -0.02654(12) 0.0221(10) Uani 1 1 d . . . H4F H 0.4568 0.8947 -0.0195 0.027 Uiso 1 1 calc R . . O5F O 0.39097(14) 0.96305(13) -0.05450(9) 0.0254(7) Uani 1 1 d . . . C5F C 0.3793(2) 0.9255(2) -0.02680(13) 0.0235(10) Uani 1 1 d . . . H5F H 0.3431 0.9098 -0.0306 0.028 Uiso 1 1 calc R . . O6F O 0.43245(15) 0.97679(15) 0.01245(9) 0.0299(8) Uani 1 1 d . . . C6F C 0.3788(2) 0.9580(2) 0.00590(13) 0.0278(11) Uani 1 1 d . . . H6F1 H 0.3543 0.9886 0.0032 0.033 Uiso 1 1 calc R . . H6F2 H 0.3664 0.9360 0.0258 0.033 Uiso 1 1 calc R . . C7F C 0.4763(3) 0.8941(2) -0.14458(15) 0.0408(14) Uani 1 1 d . . . O8F O 0.5050(2) 0.9297(3) -0.13625(16) 0.0735(16) Uiso 1 1 d . . . C9F C 0.4773(3) 0.8656(3) -0.17881(16) 0.0516(17) Uani 1 1 d . . . H9F1 H 0.4447 0.8738 -0.1919 0.077 Uiso 1 1 calc R . . H9F2 H 0.4795 0.8271 -0.1747 0.077 Uiso 1 1 calc R . . H9F3 H 0.5084 0.8773 -0.1923 0.077 Uiso 1 1 calc R . . C10F C 0.4660(3) 0.7716(2) -0.07821(14) 0.0369(13) Uani 1 1 d . . . O11F O 0.42456(19) 0.75393(17) -0.08815(12) 0.0469(11) Uani 1 1 d . . . C12F C 0.5198(3) 0.7457(3) -0.08178(19) 0.0538(18) Uani 1 1 d . . . H12P H 0.5159 0.7069 -0.0798 0.081 Uiso 1 1 calc R . . H12Q H 0.5434 0.7586 -0.0632 0.081 Uiso 1 1 calc R . . H12R H 0.5351 0.7546 -0.1046 0.081 Uiso 1 1 calc R . . C13F C 0.4400(3) 1.0083(2) 0.04027(14) 0.0358(13) Uani 1 1 d . . . O14F O 0.4036(2) 1.02050(18) 0.05931(11) 0.0499(12) Uani 1 1 d . . . C15F C 0.4968(3) 1.0246(3) 0.04365(18) 0.0522(17) Uani 1 1 d . . . H15P H 0.5023 1.0415 0.0664 0.078 Uiso 1 1 calc R . . H15Q H 0.5057 1.0499 0.0250 0.078 Uiso 1 1 calc R . . H15R H 0.5197 0.9931 0.0417 0.078 Uiso 1 1 calc R . . C1G C 0.4258(2) 0.8438(2) 0.03193(12) 0.0247(10) Uani 1 1 d . . . H1G H 0.4412 0.8803 0.0353 0.030 Uiso 1 1 calc R . . O2G O 0.51238(14) 0.80857(15) 0.01369(9) 0.0299(8) Uani 1 1 d . . . C2G C 0.4694(2) 0.8024(2) 0.03808(13) 0.0243(10) Uani 1 1 d . . . H2G H 0.4834 0.8059 0.0624 0.029 Uiso 1 1 calc R . . O3G O 0.48596(14) 0.70729(14) 0.03682(9) 0.0272(8) Uani 1 1 d . . . C3G C 0.44513(19) 0.7475(2) 0.03329(13) 0.0236(10) Uani 1 1 d . . . H3G H 0.4281 0.7448 0.0097 0.028 Uiso 1 1 calc R . . O4G O 0.37772(14) 0.69087(14) 0.06035(9) 0.0254(7) Uani 1 1 d . . . C4G C 0.4029(2) 0.7414(2) 0.06185(13) 0.0252(10) Uani 1 1 d . . . H4G H 0.4192 0.7471 0.0854 0.030 Uiso 1 1 calc R . . O5G O 0.38452(14) 0.83612(14) 0.05595(9) 0.0251(7) Uani 1 1 d . . . C5G C 0.3601(2) 0.7841(2) 0.05468(13) 0.0252(10) Uani 1 1 d . . . H5G H 0.3448 0.7782 0.0309 0.030 Uiso 1 1 calc R . . O6G O 0.27390(18) 0.7529(2) 0.06805(13) 0.0521(12) Uani 1 1 d . . . C6G C 0.3152(2) 0.7859(2) 0.08107(15) 0.0321(12) Uani 1 1 d . . . H6G1 H 0.3277 0.7726 0.1040 0.039 Uiso 1 1 calc R . . H6G2 H 0.3022 0.8229 0.0840 0.039 Uiso 1 1 calc R . . C7G C 0.5472(2) 0.8484(3) 0.02172(17) 0.0393(14) Uani 1 1 d . . . O8G O 0.54119(17) 0.87830(18) 0.04629(12) 0.0444(10) Uani 1 1 d . . . C9G C 0.5916(3) 0.8503(3) -0.0042(2) 0.060(2) Uani 1 1 d . . . H9G1 H 0.6116 0.8836 -0.0013 0.090 Uiso 1 1 calc R . . H9G2 H 0.5769 0.8487 -0.0279 0.090 Uiso 1 1 calc R . . H9G3 H 0.6154 0.8199 -0.0005 0.090 Uiso 1 1 calc R . . C10G C 0.4962(3) 0.6777(2) 0.00752(15) 0.0355(13) Uani 1 1 d . . . O11G O 0.4714(2) 0.68225(19) -0.01904(11) 0.0540(13) Uani 1 1 d . . . C12G C 0.5413(3) 0.6396(3) 0.01344(17) 0.0449(15) Uani 1 1 d . . . H12S H 0.5454 0.6166 -0.0071 0.067 Uiso 1 1 calc R . . H12T H 0.5338 0.6177 0.0341 0.067 Uiso 1 1 calc R . . H12U H 0.5743 0.6597 0.0172 0.067 Uiso 1 1 calc R . . C13G C 0.2261(3) 0.7535(4) 0.0841(2) 0.060(2) Uani 1 1 d . . . O14G O 0.2204(3) 0.7781(4) 0.1106(2) 0.119(3) Uani 1 1 d . . . C15G C 0.1856(3) 0.7215(5) 0.0650(3) 0.083(3) Uani 1 1 d . . . H15S H 0.1565 0.7120 0.0809 0.124 Uiso 1 1 calc R . . H15T H 0.2022 0.6889 0.0560 0.124 Uiso 1 1 calc R . . H15U H 0.1714 0.7424 0.0455 0.124 Uiso 1 1 calc R . . C1H C 0.4017(2) 0.6516(2) 0.08204(13) 0.0272(11) Uani 1 1 d . . . H1H H 0.4414 0.6542 0.0799 0.033 Uiso 1 1 calc R . . O2H O 0.39931(17) 0.59145(15) 0.03302(10) 0.0368(9) Uani 1 1 d . . . C2H C 0.3837(2) 0.5979(2) 0.06871(13) 0.0281(11) Uani 1 1 d . . . H2H H 0.4000 0.5690 0.0832 0.034 Uiso 1 1 calc R . . O3H O 0.30519(18) 0.54566(16) 0.05716(11) 0.0416(10) Uani 1 1 d . . . C3H C 0.3232(2) 0.5953(2) 0.07158(13) 0.0289(11) Uani 1 1 d . . . H3H H 0.3067 0.6258 0.0587 0.035 Uiso 1 1 calc R . . O4H O 0.25173(14) 0.59667(14) 0.11164(9) 0.0269(8) Uani 1 1 d . . . C4H C 0.3090(2) 0.5982(2) 0.11023(13) 0.0258(10) Uani 1 1 d . . . H4H H 0.3244 0.5669 0.1230 0.031 Uiso 1 1 calc R . . O5H O 0.38724(14) 0.65695(15) 0.11764(9) 0.0287(8) Uani 1 1 d . . . C5H C 0.3314(2) 0.6508(2) 0.12538(14) 0.0282(11) Uani 1 1 d . . . H5H H 0.3110 0.6817 0.1157 0.034 Uiso 1 1 calc R . . O6H O 0.34548(19) 0.70203(19) 0.17758(11) 0.0524(13) Uani 1 1 d D . . C6H C 0.3275(2) 0.6509(2) 0.16486(14) 0.0332(12) Uani 1 1 d . A . H6H1 H 0.2902 0.6446 0.1722 0.040 Uiso 1 1 calc R . . H6H2 H 0.3500 0.6221 0.1747 0.040 Uiso 1 1 calc R . . C7H C 0.4246(3) 0.5467(3) 0.02451(17) 0.0528(18) Uani 1 1 d . . . O8H O 0.4323(3) 0.5101(3) 0.04562(15) 0.083(2) Uani 1 1 d . . . C9H C 0.4338(3) 0.5426(3) -0.01399(17) 0.0559(19) Uani 1 1 d . . . H9H1 H 0.4655 0.5207 -0.0184 0.084 Uiso 1 1 calc R . . H9H2 H 0.4393 0.5784 -0.0237 0.084 Uiso 1 1 calc R . . H9H3 H 0.4027 0.5262 -0.0251 0.084 Uiso 1 1 calc R . . C10H C 0.2748(4) 0.5489(4) 0.0286(2) 0.066(2) Uani 1 1 d . . . O11H O 0.2601(3) 0.5891(4) 0.0167(2) 0.097(2) Uiso 1 1 d . . . C12H C 0.2620(5) 0.4943(4) 0.0144(2) 0.089(3) Uani 1 1 d . . . H12V H 0.2343 0.4777 0.0288 0.134 Uiso 1 1 calc R . . H12W H 0.2942 0.4722 0.0148 0.134 Uiso 1 1 calc R . . H12$ H 0.2493 0.4976 -0.0097 0.134 Uiso 1 1 calc R . . O14Q O 0.2661(4) 0.7293(5) 0.1831(3) 0.0758(17) Uiso 0.493(8) 1 d PD A 1 C15H C 0.3428(11) 0.7736(6) 0.2162(6) 0.0758(17) Uiso 0.507(8) 1 d PD . . H15V H 0.3527 0.7901 0.1939 0.114 Uiso 0.507(8) 1 calc PR A . H15W H 0.3735 0.7741 0.2320 0.114 Uiso 0.507(8) 1 calc PR . . H15$ H 0.3133 0.7935 0.2267 0.114 Uiso 0.507(8) 1 calc PR . . O14P O 0.3099(5) 0.6821(5) 0.2283(3) 0.0758(17) Uiso 0.507(8) 1 d PD . . C13Q C 0.3104(3) 0.7368(6) 0.1935(4) 0.0758(17) Uiso 0.493(8) 1 d PD A 1 C13P C 0.3260(7) 0.7173(4) 0.2100(3) 0.0758(17) Uiso 0.507(8) 1 d PD A . C15J C 0.3381(11) 0.7813(8) 0.2120(7) 0.0758(17) Uiso 0.493(8) 1 d PD A 1 H13 H 0.3758 0.7722 0.2151 0.114 Uiso 0.493(8) 1 calc PR A 1 H15 H 0.3216 0.7869 0.2349 0.114 Uiso 0.493(8) 1 calc PR A 1 H14 H 0.3352 0.8140 0.1981 0.114 Uiso 0.493(8) 1 calc PR A 1 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 C1A 0.023(2) 0.033(3) 0.029(3) 0.008(2) 0.001(2) -0.002(2) O2A 0.032(2) 0.0278(19) 0.039(2) 0.0007(16) 0.0075(17) -0.0004(15) C2A 0.030(3) 0.021(2) 0.027(3) 0.002(2) 0.003(2) -0.003(2) O3A 0.0268(18) 0.0286(19) 0.0316(19) 0.0004(15) 0.0006(15) -0.0080(15) C3A 0.025(2) 0.026(3) 0.028(2) 0.003(2) -0.003(2) -0.008(2) O4A 0.035(2) 0.0264(18) 0.0302(18) 0.0084(15) -0.0078(16) -0.0017(15) C4A 0.031(3) 0.022(2) 0.025(2) 0.008(2) -0.004(2) -0.001(2) O5A 0.0295(19) 0.0288(19) 0.0256(17) 0.0042(15) -0.0010(15) 0.0018(15) C5A 0.032(3) 0.026(3) 0.028(3) 0.007(2) -0.003(2) -0.001(2) O6A 0.044(2) 0.033(2) 0.029(2) -0.0014(16) -0.0005(17) -0.0037(17) C6A 0.032(3) 0.025(3) 0.033(3) -0.004(2) -0.005(2) 0.000(2) C7A 0.031(3) 0.031(3) 0.062(4) 0.000(3) 0.002(3) 0.004(2) O8A 0.068(3) 0.042(3) 0.059(3) 0.007(2) -0.008(3) 0.021(2) C9A 0.037(3) 0.041(4) 0.076(5) -0.016(3) -0.001(3) 0.009(3) C10A 0.054(4) 0.038(3) 0.037(3) -0.003(3) -0.003(3) -0.015(3) O11A 0.092(4) 0.112(5) 0.025(2) -0.007(3) 0.012(2) -0.064(4) C12A 0.047(4) 0.051(4) 0.037(3) -0.006(3) -0.008(3) -0.017(3) C13A 0.036(3) 0.041(3) 0.027(3) -0.008(2) -0.004(2) 0.001(2) O14A 0.051(3) 0.043(3) 0.051(3) -0.014(2) 0.005(2) 0.003(2) C15A 0.062(4) 0.059(4) 0.037(3) -0.012(3) 0.007(3) -0.010(3) C1B 0.031(3) 0.029(3) 0.041(3) 0.010(2) -0.006(2) -0.001(2) O2B 0.058(3) 0.033(2) 0.033(2) 0.0020(17) -0.021(2) 0.0011(19) C2B 0.043(3) 0.032(3) 0.055(4) 0.009(3) -0.022(3) -0.007(3) O3B 0.029(2) 0.052(3) 0.107(4) 0.044(3) -0.009(2) -0.011(2) C3B 0.043(4) 0.043(4) 0.066(4) 0.021(3) -0.021(3) -0.004(3) O4B 0.033(2) 0.031(2) 0.037(2) 0.0128(17) 0.0037(17) 0.0071(16) C4B 0.028(3) 0.034(3) 0.048(3) 0.017(3) -0.001(2) 0.000(2) O5B 0.032(2) 0.036(2) 0.039(2) 0.0114(18) -0.0047(17) 0.0002(16) C5B 0.033(3) 0.026(3) 0.036(3) 0.005(2) 0.002(2) 0.001(2) O6B 0.047(2) 0.037(2) 0.042(2) -0.0046(19) -0.006(2) -0.0010(18) C6B 0.039(3) 0.035(3) 0.036(3) 0.000(2) 0.002(3) 0.006(2) C7B 0.077(5) 0.057(4) 0.051(4) -0.001(4) -0.021(4) 0.005(4) O8B 0.130(6) 0.085(5) 0.071(4) -0.013(3) -0.046(4) -0.036(4) C9B 0.077(6) 0.111(7) 0.040(4) -0.019(5) -0.009(4) 0.008(5) C10B 0.058(5) 0.065(5) 0.100(7) 0.010(5) -0.005(5) -0.022(4) O11B 0.113(6) 0.141(8) 0.097(5) -0.005(5) -0.002(5) -0.071(6) C12B 0.057(5) 0.088(7) 0.126(9) 0.026(6) 0.019(6) -0.016(5) C13B 0.076(5) 0.040(3) 0.029(3) -0.002(3) 0.005(3) -0.013(3) O14B 0.108(5) 0.073(4) 0.066(4) -0.037(3) 0.003(4) -0.003(4) C15B 0.086(6) 0.064(5) 0.051(4) 0.012(4) -0.019(4) -0.039(4) C1C 0.030(3) 0.022(2) 0.038(3) 0.007(2) 0.004(2) 0.004(2) O2C 0.031(2) 0.0219(18) 0.047(2) -0.0001(16) 0.0021(17) -0.0002(15) C2C 0.025(3) 0.020(2) 0.040(3) 0.000(2) -0.001(2) 0.002(2) O3C 0.0302(19) 0.0283(18) 0.0260(18) -0.0036(15) -0.0027(15) 0.0056(15) C3C 0.026(3) 0.027(3) 0.029(3) 0.002(2) 0.002(2) 0.001(2) O4C 0.0293(19) 0.039(2) 0.0258(18) 0.0066(16) 0.0040(15) -0.0025(16) C4C 0.030(3) 0.028(3) 0.026(3) 0.002(2) -0.001(2) 0.000(2) O5C 0.035(2) 0.033(2) 0.0255(18) 0.0008(15) 0.0018(16) -0.0029(16) C5C 0.030(3) 0.028(3) 0.027(3) 0.002(2) 0.002(2) 0.000(2) O6C 0.052(3) 0.034(2) 0.034(2) -0.0013(17) -0.0109(19) -0.0096(18) C6C 0.041(3) 0.038(3) 0.031(3) 0.002(2) -0.004(2) -0.004(3) C7C 0.034(3) 0.028(3) 0.052(3) 0.001(3) 0.007(3) -0.003(2) O8C 0.035(2) 0.050(3) 0.072(3) -0.006(2) 0.016(2) -0.003(2) C9C 0.052(4) 0.041(4) 0.087(5) -0.004(4) 0.004(4) -0.014(3) C10C 0.021(2) 0.030(3) 0.033(3) -0.007(2) -0.001(2) -0.004(2) O11C 0.045(2) 0.034(2) 0.042(2) -0.0130(18) -0.0078(19) 0.0023(19) C12C 0.033(3) 0.044(3) 0.030(3) -0.004(2) -0.002(2) -0.009(2) C13C 0.043(3) 0.044(4) 0.036(3) -0.005(3) -0.001(3) -0.010(3) O14C 0.097(4) 0.050(3) 0.048(3) 0.009(2) -0.027(3) -0.034(3) C15C 0.051(4) 0.050(4) 0.049(4) -0.003(3) -0.020(3) -0.011(3) C1D 0.038(3) 0.032(3) 0.027(3) 0.004(2) 0.003(2) -0.003(2) O2D 0.034(2) 0.0288(19) 0.0333(19) -0.0008(16) 0.0020(16) -0.0039(16) C2D 0.028(3) 0.032(3) 0.028(3) -0.002(2) 0.000(2) -0.005(2) O3D 0.0250(19) 0.055(3) 0.0285(19) -0.0032(18) -0.0006(15) -0.0027(17) C3D 0.028(3) 0.035(3) 0.031(3) -0.004(2) 0.002(2) -0.001(2) O4D 0.0268(18) 0.0317(19) 0.0238(17) 0.0054(15) 0.0009(14) -0.0032(15) C4D 0.024(2) 0.030(3) 0.030(3) 0.006(2) 0.002(2) -0.002(2) O5D 0.040(2) 0.031(2) 0.0318(19) -0.0019(16) 0.0103(17) -0.0020(17) C5D 0.032(3) 0.029(3) 0.034(3) -0.004(2) 0.008(2) -0.006(2) O6D 0.060(3) 0.054(3) 0.045(3) -0.026(2) 0.015(2) -0.021(2) C6D 0.052(4) 0.037(3) 0.044(3) -0.003(3) 0.011(3) -0.006(3) C7D 0.043(3) 0.036(3) 0.045(3) 0.001(3) -0.001(3) -0.002(3) O8D 0.057(3) 0.046(3) 0.074(3) -0.025(3) -0.012(3) 0.002(2) C9D 0.059(5) 0.047(4) 0.075(5) -0.001(4) -0.008(4) 0.020(3) C10D 0.040(4) 0.130(7) 0.019(3) 0.011(4) 0.015(3) 0.027(4) C12D 0.045(4) 0.091(6) 0.042(4) 0.003(4) -0.007(3) 0.023(4) C13D 0.072(5) 0.062(5) 0.039(4) -0.018(3) 0.015(4) -0.025(4) O14D 0.075(4) 0.097(4) 0.040(3) -0.022(3) 0.014(3) -0.020(3) C15D 0.075(6) 0.122(8) 0.039(4) -0.037(5) 0.014(4) -0.032(6) C1E 0.028(3) 0.031(3) 0.020(2) 0.002(2) -0.004(2) -0.004(2) O2E 0.0293(19) 0.034(2) 0.0295(19) -0.0053(16) -0.0013(15) -0.0089(16) C2E 0.029(3) 0.031(3) 0.022(2) 0.000(2) 0.000(2) -0.005(2) O3E 0.033(2) 0.030(2) 0.042(2) -0.0109(17) -0.0032(17) 0.0054(16) C3E 0.033(3) 0.023(2) 0.026(2) 0.000(2) 0.001(2) -0.002(2) O4E 0.0272(18) 0.0254(18) 0.0259(17) 0.0036(14) -0.0041(14) -0.0053(14) C4E 0.022(2) 0.029(3) 0.020(2) 0.003(2) 0.0014(19) -0.002(2) O5E 0.0266(18) 0.0279(18) 0.0236(17) -0.0006(14) -0.0031(14) -0.0020(15) C5E 0.030(3) 0.028(3) 0.016(2) 0.000(2) 0.000(2) -0.002(2) O6E 0.0293(19) 0.0302(19) 0.0279(18) -0.0002(15) -0.0018(15) -0.0089(15) C6E 0.029(3) 0.030(3) 0.021(2) -0.004(2) -0.001(2) -0.001(2) C7E 0.033(3) 0.040(3) 0.040(3) -0.009(3) -0.003(3) -0.001(2) O8E 0.045(3) 0.067(3) 0.043(2) -0.019(2) 0.004(2) -0.012(2) C9E 0.049(4) 0.057(4) 0.058(4) -0.025(3) -0.001(3) -0.018(3) C10E 0.054(4) 0.031(3) 0.074(5) -0.001(3) -0.015(4) -0.004(3) O11E 0.074(4) 0.037(3) 0.128(5) 0.015(3) 0.024(4) 0.003(3) C12E 0.054(4) 0.042(4) 0.099(6) -0.030(4) -0.019(4) 0.016(3) C13E 0.036(3) 0.035(3) 0.041(3) -0.004(3) -0.013(3) -0.009(2) O14E 0.073(4) 0.070(4) 0.065(3) -0.027(3) 0.010(3) -0.037(3) C15E 0.029(3) 0.056(4) 0.045(3) 0.014(3) -0.010(3) -0.015(3) C1F 0.025(2) 0.032(3) 0.018(2) 0.003(2) 0.0016(19) -0.004(2) O2F 0.042(2) 0.038(2) 0.0225(18) -0.0017(16) 0.0040(16) -0.0050(18) C2F 0.027(3) 0.030(3) 0.024(2) 0.000(2) 0.002(2) 0.002(2) O3F 0.0307(19) 0.035(2) 0.0285(18) -0.0066(16) 0.0044(15) 0.0041(16) C3F 0.021(2) 0.024(2) 0.025(2) -0.001(2) 0.0000(19) 0.0026(19) O4F 0.0296(18) 0.0238(17) 0.0204(16) 0.0029(14) -0.0041(14) -0.0024(14) C4F 0.023(2) 0.024(2) 0.019(2) 0.0012(19) 0.0024(19) -0.0014(19) O5F 0.0296(18) 0.0234(17) 0.0232(17) 0.0021(14) -0.0006(14) -0.0035(14) C5F 0.022(2) 0.025(2) 0.023(2) 0.002(2) 0.0031(19) 0.000(2) O6F 0.033(2) 0.0303(19) 0.0266(18) -0.0090(15) -0.0004(15) -0.0001(15) C6F 0.026(3) 0.032(3) 0.025(3) -0.001(2) 0.003(2) 0.001(2) C7F 0.057(4) 0.035(3) 0.030(3) 0.001(2) 0.011(3) -0.010(3) C9F 0.082(5) 0.042(4) 0.030(3) -0.004(3) 0.016(3) 0.004(3) C10F 0.046(4) 0.035(3) 0.030(3) -0.005(2) 0.004(3) 0.010(3) O11F 0.050(3) 0.036(2) 0.054(3) -0.014(2) -0.008(2) 0.005(2) C12F 0.055(4) 0.051(4) 0.056(4) -0.006(3) 0.013(3) 0.023(3) C13F 0.054(4) 0.027(3) 0.026(3) -0.002(2) -0.007(3) 0.000(3) O14F 0.069(3) 0.044(2) 0.036(2) -0.017(2) 0.009(2) -0.003(2) C15F 0.071(5) 0.041(3) 0.045(4) -0.010(3) -0.014(3) -0.010(3) C1G 0.029(3) 0.024(2) 0.021(2) 0.0005(19) 0.002(2) -0.001(2) O2G 0.0274(19) 0.0304(19) 0.0320(19) 0.0016(16) 0.0073(15) -0.0019(15) C2G 0.023(2) 0.030(3) 0.019(2) 0.004(2) 0.0028(19) -0.003(2) O3G 0.0261(18) 0.0297(19) 0.0257(18) 0.0011(15) 0.0040(15) 0.0027(15) C3G 0.022(2) 0.027(3) 0.023(2) 0.003(2) -0.0001(19) 0.002(2) O4G 0.0251(17) 0.0240(17) 0.0271(18) 0.0030(14) -0.0024(14) -0.0033(14) C4G 0.023(2) 0.026(3) 0.026(2) 0.002(2) -0.003(2) 0.000(2) O5G 0.0263(18) 0.0266(18) 0.0226(17) -0.0018(14) 0.0042(14) -0.0023(14) C5G 0.025(3) 0.025(3) 0.026(2) 0.004(2) 0.000(2) 0.001(2) O6G 0.032(2) 0.062(3) 0.062(3) 0.002(2) 0.008(2) -0.005(2) C6G 0.028(3) 0.033(3) 0.036(3) 0.005(2) 0.007(2) 0.000(2) C7G 0.026(3) 0.041(3) 0.051(4) 0.011(3) -0.001(3) -0.006(2) O8G 0.039(2) 0.048(3) 0.046(2) -0.008(2) 0.0002(19) -0.016(2) C9G 0.039(4) 0.054(4) 0.087(5) -0.006(4) 0.026(4) -0.009(3) C10G 0.050(3) 0.024(3) 0.033(3) 0.002(2) 0.008(3) 0.007(2) O11G 0.083(4) 0.051(3) 0.028(2) -0.0078(19) -0.004(2) 0.027(3) C12G 0.053(4) 0.039(3) 0.042(3) -0.001(3) 0.002(3) 0.017(3) C13G 0.026(3) 0.086(6) 0.067(5) 0.033(5) 0.009(3) 0.003(3) O14G 0.058(4) 0.186(9) 0.113(6) -0.032(6) 0.050(4) -0.021(5) C15G 0.040(4) 0.120(8) 0.090(6) 0.053(6) -0.007(4) -0.022(5) C1H 0.024(2) 0.035(3) 0.022(2) 0.006(2) 0.002(2) 0.003(2) O2H 0.046(2) 0.031(2) 0.033(2) 0.0025(16) 0.0159(18) 0.0074(17) C2H 0.036(3) 0.026(3) 0.022(2) 0.006(2) 0.008(2) 0.004(2) O3H 0.054(3) 0.033(2) 0.038(2) -0.0109(18) 0.013(2) -0.0138(19) C3H 0.030(3) 0.029(3) 0.028(3) -0.003(2) 0.005(2) -0.008(2) O4H 0.0218(17) 0.0322(19) 0.0267(18) 0.0086(15) 0.0028(14) -0.0034(14) C4H 0.021(2) 0.027(3) 0.029(3) 0.004(2) 0.003(2) -0.004(2) O5H 0.0238(18) 0.037(2) 0.0255(18) 0.0020(15) 0.0024(14) -0.0025(15) C5H 0.025(3) 0.026(3) 0.033(3) 0.001(2) -0.002(2) -0.002(2) O6H 0.059(3) 0.053(3) 0.046(2) -0.017(2) 0.025(2) -0.027(2) C6H 0.034(3) 0.034(3) 0.032(3) 0.002(2) 0.001(2) -0.003(2) C7H 0.064(4) 0.057(4) 0.037(3) -0.003(3) 0.006(3) 0.033(4) O8H 0.114(5) 0.074(4) 0.061(3) 0.005(3) 0.015(3) 0.047(4) C9H 0.065(5) 0.062(4) 0.041(4) -0.012(3) 0.002(3) 0.020(4) C10H 0.070(5) 0.067(5) 0.062(5) -0.020(4) -0.011(4) -0.033(4) C12H 0.127(9) 0.069(6) 0.072(5) -0.028(5) -0.006(6) -0.048(6) _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 C1 C2 1.514(14) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 O3 1.496(13) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? O3 H3 0.8400 . ? C4 C5 1.467(18) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 O6 1.258(15) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? O6 H6 0.8400 . ? C1A O5A 1.405(7) . ? C1A O4H 1.412(6) . ? C1A C2A 1.534(7) . ? C1A H1 1.0000 . ? O2A C7A 1.350(7) . ? O2A C2A 1.456(6) . ? C2A C3A 1.515(7) . ? C2A H2 1.0000 . ? O3A C10A 1.343(7) . ? O3A C3A 1.448(6) . ? C3A C4A 1.514(7) . ? C3A H3A 1.0000 . ? O4A C1B 1.382(7) . ? O4A C4A 1.439(6) . ? C4A C5A 1.532(7) . ? C4A H4 1.0000 . ? O5A C5A 1.431(6) . ? C5A C6A 1.526(8) . ? C5A H5 1.0000 . ? O6A C13A 1.324(7) . ? O6A C6A 1.444(7) . ? C6A H6A1 0.9900 . ? C6A H6A2 0.9900 . ? C7A O8A 1.198(8) . ? C7A C9A 1.489(9) . ? C9A H9A1 0.9800 . ? C9A H9A2 0.9800 . ? C9A H9A3 0.9800 . ? C10A O11A 1.210(8) . ? C10A C12A 1.483(9) . ? C12A H12A 0.9800 . ? C12A H12B 0.9800 . ? C12A H12C 0.9800 . ? C13A O14A 1.206(7) . ? C13A C15A 1.506(9) . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C1B O5B 1.397(7) . ? C1B C2B 1.550(8) . ? C1B H7 1.0000 . ? O2B C7B 1.330(8) . ? O2B C2B 1.445(8) . ? C2B C3B 1.509(10) . ? C2B H8 1.0000 . ? O3B C10B 1.328(10) . ? O3B C3B 1.445(9) . ? C3B C4B 1.512(9) . ? C3B H3B 1.0000 . ? O4B C1C 1.402(6) . ? O4B C4B 1.438(7) . ? C4B C5B 1.521(8) . ? C4B H9 1.0000 . ? O5B C5B 1.440(6) . ? C5B C6B 1.513(8) . ? C5B H10 1.0000 . ? O6B C13B 1.340(8) . ? O6B C6B 1.430(7) . ? C6B H6B1 0.9900 . ? C6B H6B2 0.9900 . ? C7B O8B 1.224(10) . ? C7B C9B 1.503(13) . ? C9B H9B1 0.9800 . ? C9B H9B2 0.9800 . ? C9B H9B3 0.9800 . ? C10B O11B 1.188(12) . ? C10B C12B 1.466(14) . ? C12B H12D 0.9800 . ? C12B H12E 0.9800 . ? C12B H12F 0.9800 . ? C13B O14B 1.200(10) . ? C13B C15B 1.507(12) . ? C15B H15D 0.9800 . ? C15B H15E 0.9800 . ? C15B H15F 0.9800 . ? C1C O5C 1.423(7) . ? C1C C2C 1.515(8) . ? C1C H11 1.0000 . ? O2C C7C 1.344(7) . ? O2C C2C 1.446(6) . ? C2C C3C 1.514(7) . ? C2C H2C 1.0000 . ? O3C C10C 1.373(6) . ? O3C C3C 1.441(6) . ? C3C C4C 1.534(7) . ? C3C H3C 1.0000 . ? O4C C1D 1.431(6) . ? O4C C4C 1.442(6) . ? C4C C5C 1.535(7) . ? C4C H12 1.0000 . ? O5C C5C 1.428(6) . ? C5C C6C 1.510(8) . ? C5C H5C 1.0000 . ? O6C C13C 1.345(7) . ? O6C C6C 1.427(7) . ? C6C H6C1 0.9900 . ? C6C H6C2 0.9900 . ? C7C O8C 1.198(7) . ? C7C C9C 1.484(9) . ? C9C H9C1 0.9800 . ? C9C H9C2 0.9800 . ? C9C H9C3 0.9800 . ? C10C O11C 1.198(7) . ? C10C C12C 1.494(8) . ? C12C H12G 0.9800 . ? C12C H12H 0.9800 . ? C12C H12I 0.9800 . ? C13C O14C 1.190(8) . ? C13C C15C 1.498(9) . ? C15C H15G 0.9800 . ? C15C H15H 0.9800 . ? C15C H15I 0.9800 . ? C1D O5D 1.402(7) . ? C1D C2D 1.522(8) . ? C1D H1D 1.0000 . ? O2D C7D 1.353(7) . ? O2D C2D 1.423(7) . ? C2D C3D 1.532(8) . ? C2D H2D 1.0000 . ? O3D C10D 1.317(7) . ? O3D C3D 1.452(7) . ? C3D C4D 1.526(8) . ? C3D H3D 1.0000 . ? O4D C1E 1.408(6) . ? O4D C4D 1.426(6) . ? C4D C5D 1.547(8) . ? C4D H4D 1.0000 . ? O5D C5D 1.444(7) . ? C5D C6D 1.515(8) . ? C5D H5D 1.0000 . ? O6D C13D 1.343(10) . ? O6D C6D 1.446(8) . ? C6D H6D1 0.9900 . ? C6D H6D2 0.9900 . ? C7D O8D 1.195(8) . ? C7D C9D 1.486(10) . ? C9D H9D1 0.9800 . ? C9D H9D2 0.9800 . ? C9D H9D3 0.9800 . ? C10D O11D 1.202(9) . ? C10D C12D 1.501(9) . ? C12D H12J 0.9800 . ? C12D H12K 0.9800 . ? C12D H12L 0.9800 . ? C13D O14D 1.218(9) . ? C13D C15D 1.502(10) . ? C15D H15J 0.9800 . ? C15D H15K 0.9800 . ? C15D H15L 0.9800 . ? C1E O5E 1.422(6) . ? C1E C2E 1.519(8) . ? C1E H1E 1.0000 . ? O2E C7E 1.338(7) . ? O2E C2E 1.436(6) . ? C2E C3E 1.521(7) . ? C2E H2E 1.0000 . ? O3E C10E 1.336(8) . ? O3E C3E 1.439(6) . ? C3E C4E 1.522(7) . ? C3E H3E 1.0000 . ? O4E C1F 1.406(6) . ? O4E C4E 1.424(6) . ? C4E C5E 1.536(7) . ? C4E H4E 1.0000 . ? O5E C5E 1.449(6) . ? C5E C6E 1.506(7) . ? C5E H5E 1.0000 . ? O6E C13E 1.343(7) . ? O6E C6E 1.452(6) . ? C6E H6E1 0.9900 . ? C6E H6E2 0.9900 . ? C7E O8E 1.203(8) . ? C7E C9E 1.495(9) . ? C9E H9E1 0.9800 . ? C9E H9E2 0.9800 . ? C9E H9E3 0.9800 . ? C10E O11E 1.184(9) . ? C10E C12E 1.463(11) . ? C12E H12M 0.9800 . ? C12E H12N 0.9800 . ? C12E H12O 0.9800 . ? C13E O14E 1.194(8) . ? C13E C15E 1.485(9) . ? C15E H15M 0.9800 . ? C15E H15N 0.9800 . ? C15E H15O 0.9800 . ? C1F O5F 1.418(6) . ? C1F C2F 1.526(7) . ? C1F H1F 1.0000 . ? O2F C7F 1.354(7) . ? O2F C2F 1.427(6) . ? C2F C3F 1.511(7) . ? C2F H2F 1.0000 . ? O3F C10F 1.359(7) . ? O3F C3F 1.443(6) . ? C3F C4F 1.521(7) . ? C3F H3F 1.0000 . ? O4F C4F 1.421(6) . ? O4F C1G 1.423(6) . ? C4F C5F 1.551(7) . ? C4F H4F 1.0000 . ? O5F C5F 1.449(6) . ? C5F C6F 1.494(7) . ? C5F H5F 1.0000 . ? O6F C13F 1.339(7) . ? O6F C6F 1.447(6) . ? C6F H6F1 0.9900 . ? C6F H6F2 0.9900 . ? C7F O8F 1.190(8) . ? C7F C9F 1.493(8) . ? C9F H9F1 0.9800 . ? C9F H9F2 0.9800 . ? C9F H9F3 0.9800 . ? C10F O11F 1.193(8) . ? C10F C12F 1.504(9) . ? C12F H12P 0.9800 . ? C12F H12Q 0.9800 . ? C12F H12R 0.9800 . ? C13F O14F 1.209(8) . ? C13F C15F 1.487(10) . ? C15F H15P 0.9800 . ? C15F H15Q 0.9800 . ? C15F H15R 0.9800 . ? C1G O5G 1.399(6) . ? C1G C2G 1.528(7) . ? C1G H1G 1.0000 . ? O2G C7G 1.363(7) . ? O2G C2G 1.434(6) . ? C2G C3G 1.516(7) . ? C2G H2G 1.0000 . ? O3G C10G 1.369(7) . ? O3G C3G 1.444(6) . ? C3G C4G 1.530(7) . ? C3G H3G 1.0000 . ? O4G C4G 1.418(6) . ? O4G C1H 1.422(6) . ? C4G C5G 1.541(7) . ? C4G H4G 1.0000 . ? O5G C5G 1.442(6) . ? C5G C6G 1.513(7) . ? C5G H5G 1.0000 . ? O6G C13G 1.347(8) . ? O6G C6G 1.417(7) . ? C6G H6G1 0.9900 . ? C6G H6G2 0.9900 . ? C7G O8G 1.212(8) . ? C7G C9G 1.493(9) . ? C9G H9G1 0.9800 . ? C9G H9G2 0.9800 . ? C9G H9G3 0.9800 . ? C10G O11G 1.197(8) . ? C10G C12G 1.498(9) . ? C12G H12S 0.9800 . ? C12G H12T 0.9800 . ? C12G H12U 0.9800 . ? C13G O14G 1.194(11) . ? C13G C15G 1.489(13) . ? C15G H15S 0.9800 . ? C15G H15T 0.9800 . ? C15G H15U 0.9800 . ? C1H O5H 1.417(6) . ? C1H C2H 1.510(8) . ? C1H H1H 1.0000 . ? O2H C7H 1.330(8) . ? O2H C2H 1.430(6) . ? C2H C3H 1.523(8) . ? C2H H2H 1.0000 . ? O3H C10H 1.335(9) . ? O3H C3H 1.435(6) . ? C3H C4H 1.523(7) . ? C3H H3H 1.0000 . ? O4H C4H 1.438(6) . ? C4H C5H 1.548(7) . ? C4H H4H 1.0000 . ? O5H C5H 1.441(6) . ? C5H C6H 1.514(7) . ? C5H H5H 1.0000 . ? O6H C13Q 1.381(5) . ? O6H C13P 1.386(5) . ? O6H C6H 1.445(7) . ? C6H H6H1 0.9900 . ? C6H H6H2 0.9900 . ? C7H O8H 1.237(9) . ? C7H C9H 1.495(9) . ? C9H H9H1 0.9800 . ? C9H H9H2 0.9800 . ? C9H H9H3 0.9800 . ? C10H O11H 1.166(11) . ? C10H C12H 1.509(11) . ? C12H H12V 0.9800 . ? C12H H12W 0.9800 . ? C12H H12$ 0.9800 . ? O14Q C13Q 1.196(5) . ? C15H C13P 1.493(5) . ? C15H H15V 0.9800 . ? C15H H15W 0.9800 . ? C15H H15$ 0.9800 . ? O14P C13P 1.197(5) . ? O14P O14P 1.69(2) 8_665 ? C13Q C15J 1.491(5) . ? C15J H13 0.9800 . ? C15J H15 0.9800 . ? C15J H14 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? O3 C2 C1 110.2(9) . . ? O3 C2 H2A 109.6 . . ? C1 C2 H2A 109.6 . . ? O3 C2 H2B 109.6 . . ? C1 C2 H2B 109.6 . . ? H2A C2 H2B 108.1 . . ? C2 O3 H3 109.5 . . ? C5 C4 H4A 109.5 . . ? C5 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C5 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? O6 C5 C4 118.8(13) . . ? O6 C5 H5A 107.6 . . ? C4 C5 H5A 107.6 . . ? O6 C5 H5B 107.6 . . ? C4 C5 H5B 107.6 . . ? H5A C5 H5B 107.0 . . ? C5 O6 H6 109.5 . . ? O5A C1A O4H 111.2(4) . . ? O5A C1A C2A 108.1(4) . . ? O4H C1A C2A 109.4(4) . . ? O5A C1A H1 109.4 . . ? O4H C1A H1 109.4 . . ? C2A C1A H1 109.4 . . ? C7A O2A C2A 115.4(4) . . ? O2A C2A C3A 108.9(4) . . ? O2A C2A C1A 111.5(4) . . ? C3A C2A C1A 108.3(4) . . ? O2A C2A H2 109.4 . . ? C3A C2A H2 109.4 . . ? C1A C2A H2 109.4 . . ? C10A O3A C3A 118.7(4) . . ? O3A C3A C4A 105.8(4) . . ? O3A C3A C2A 109.6(4) . . ? C4A C3A C2A 108.5(4) . . ? O3A C3A H3A 110.9 . . ? C4A C3A H3A 110.9 . . ? C2A C3A H3A 110.9 . . ? C1B O4A C4A 118.0(4) . . ? O4A C4A C3A 107.2(4) . . ? O4A C4A C5A 109.1(4) . . ? C3A C4A C5A 112.5(4) . . ? O4A C4A H4 109.3 . . ? C3A C4A H4 109.3 . . ? C5A C4A H4 109.3 . . ? C1A O5A C5A 113.1(4) . . ? O5A C5A C6A 106.2(4) . . ? O5A C5A C4A 111.3(4) . . ? C6A C5A C4A 113.5(4) . . ? O5A C5A H5 108.6 . . ? C6A C5A H5 108.6 . . ? C4A C5A H5 108.6 . . ? C13A O6A C6A 116.3(4) . . ? O6A C6A C5A 107.0(4) . . ? O6A C6A H6A1 110.3 . . ? C5A C6A H6A1 110.3 . . ? O6A C6A H6A2 110.3 . . ? C5A C6A H6A2 110.3 . . ? H6A1 C6A H6A2 108.6 . . ? O8A C7A O2A 122.9(6) . . ? O8A C7A C9A 124.3(6) . . ? O2A C7A C9A 112.8(6) . . ? C7A C9A H9A1 109.5 . . ? C7A C9A H9A2 109.5 . . ? H9A1 C9A H9A2 109.5 . . ? C7A C9A H9A3 109.5 . . ? H9A1 C9A H9A3 109.5 . . ? H9A2 C9A H9A3 109.5 . . ? O11A C10A O3A 123.5(6) . . ? O11A C10A C12A 125.7(6) . . ? O3A C10A C12A 110.7(5) . . ? C10A C12A H12A 109.5 . . ? C10A C12A H12B 109.5 . . ? H12A C12A H12B 109.5 . . ? C10A C12A H12C 109.5 . . ? H12A C12A H12C 109.5 . . ? H12B C12A H12C 109.5 . . ? O14A C13A O6A 123.7(6) . . ? O14A C13A C15A 124.8(5) . . ? O6A C13A C15A 111.6(5) . . ? C13A C15A H15A 109.5 . . ? C13A C15A H15B 109.5 . . ? H15A C15A H15B 109.5 . . ? C13A C15A H15C 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? O4A C1B O5B 112.3(4) . . ? O4A C1B C2B 109.2(5) . . ? O5B C1B C2B 110.8(5) . . ? O4A C1B H7 108.1 . . ? O5B C1B H7 108.1 . . ? C2B C1B H7 108.1 . . ? C7B O2B C2B 115.8(6) . . ? O2B C2B C3B 108.2(5) . . ? O2B C2B C1B 108.4(5) . . ? C3B C2B C1B 110.9(6) . . ? O2B C2B H8 109.8 . . ? C3B C2B H8 109.8 . . ? C1B C2B H8 109.8 . . ? C10B O3B C3B 123.4(7) . . ? O3B C3B C2B 107.6(5) . . ? O3B C3B C4B 108.6(6) . . ? C2B C3B C4B 110.3(5) . . ? O3B C3B H3B 110.1 . . ? C2B C3B H3B 110.1 . . ? C4B C3B H3B 110.1 . . ? C1C O4B C4B 117.9(4) . . ? O4B C4B C3B 109.7(5) . . ? O4B C4B C5B 107.9(4) . . ? C3B C4B C5B 112.1(5) . . ? O4B C4B H9 109.0 . . ? C3B C4B H9 109.0 . . ? C5B C4B H9 109.0 . . ? C1B O5B C5B 114.2(4) . . ? O5B C5B C6B 107.2(4) . . ? O5B C5B C4B 108.6(4) . . ? C6B C5B C4B 111.7(5) . . ? O5B C5B H10 109.8 . . ? C6B C5B H10 109.8 . . ? C4B C5B H10 109.8 . . ? C13B O6B C6B 116.6(5) . . ? O6B C6B C5B 107.5(5) . . ? O6B C6B H6B1 110.2 . . ? C5B C6B H6B1 110.2 . . ? O6B C6B H6B2 110.2 . . ? C5B C6B H6B2 110.2 . . ? H6B1 C6B H6B2 108.5 . . ? O8B C7B O2B 124.9(8) . . ? O8B C7B C9B 125.9(7) . . ? O2B C7B C9B 109.2(7) . . ? C7B C9B H9B1 109.5 . . ? C7B C9B H9B2 109.5 . . ? H9B1 C9B H9B2 109.5 . . ? C7B C9B H9B3 109.5 . . ? H9B1 C9B H9B3 109.5 . . ? H9B2 C9B H9B3 109.5 . . ? O11B C10B O3B 118.5(9) . . ? O11B C10B C12B 125.1(9) . . ? O3B C10B C12B 116.1(9) . . ? C10B C12B H12D 109.5 . . ? C10B C12B H12E 109.5 . . ? H12D C12B H12E 109.5 . . ? C10B C12B H12F 109.5 . . ? H12D C12B H12F 109.5 . . ? H12E C12B H12F 109.5 . . ? O14B C13B O6B 121.4(7) . . ? O14B C13B C15B 125.8(7) . . ? O6B C13B C15B 112.8(7) . . ? C13B C15B H15D 109.5 . . ? C13B C15B H15E 109.5 . . ? H15D C15B H15E 109.5 . . ? C13B C15B H15F 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? O4B C1C O5C 111.2(4) . . ? O4B C1C C2C 109.3(4) . . ? O5C C1C C2C 108.2(4) . . ? O4B C1C H11 109.4 . . ? O5C C1C H11 109.4 . . ? C2C C1C H11 109.4 . . ? C7C O2C C2C 116.0(4) . . ? O2C C2C C3C 106.8(4) . . ? O2C C2C C1C 109.8(4) . . ? C3C C2C C1C 111.9(4) . . ? O2C C2C H2C 109.4 . . ? C3C C2C H2C 109.4 . . ? C1C C2C H2C 109.4 . . ? C10C O3C C3C 118.8(4) . . ? O3C C3C C2C 108.9(4) . . ? O3C C3C C4C 105.7(4) . . ? C2C C3C C4C 110.4(4) . . ? O3C C3C H3C 110.6 . . ? C2C C3C H3C 110.6 . . ? C4C C3C H3C 110.6 . . ? C1D O4C C4C 114.5(4) . . ? O4C C4C C3C 109.5(4) . . ? O4C C4C C5C 107.7(4) . . ? C3C C4C C5C 110.4(4) . . ? O4C C4C H12 109.8 . . ? C3C C4C H12 109.8 . . ? C5C C4C H12 109.8 . . ? C1C O5C C5C 114.4(4) . . ? O5C C5C C6C 106.9(4) . . ? O5C C5C C4C 109.6(4) . . ? C6C C5C C4C 111.3(4) . . ? O5C C5C H5C 109.7 . . ? C6C C5C H5C 109.7 . . ? C4C C5C H5C 109.7 . . ? C13C O6C C6C 116.8(5) . . ? O6C C6C C5C 106.5(5) . . ? O6C C6C H6C1 110.4 . . ? C5C C6C H6C1 110.4 . . ? O6C C6C H6C2 110.4 . . ? C5C C6C H6C2 110.4 . . ? H6C1 C6C H6C2 108.6 . . ? O8C C7C O2C 123.6(5) . . ? O8C C7C C9C 125.2(6) . . ? O2C C7C C9C 111.2(5) . . ? C7C C9C H9C1 109.5 . . ? C7C C9C H9C2 109.5 . . ? H9C1 C9C H9C2 109.5 . . ? C7C C9C H9C3 109.5 . . ? H9C1 C9C H9C3 109.5 . . ? H9C2 C9C H9C3 109.5 . . ? O11C C10C O3C 123.0(5) . . ? O11C C10C C12C 127.3(5) . . ? O3C C10C C12C 109.7(5) . . ? C10C C12C H12G 109.5 . . ? C10C C12C H12H 109.5 . . ? H12G C12C H12H 109.5 . . ? C10C C12C H12I 109.5 . . ? H12G C12C H12I 109.5 . . ? H12H C12C H12I 109.5 . . ? O14C C13C O6C 122.7(6) . . ? O14C C13C C15C 127.6(6) . . ? O6C C13C C15C 109.6(5) . . ? C13C C15C H15G 109.5 . . ? C13C C15C H15H 109.5 . . ? H15G C15C H15H 109.5 . . ? C13C C15C H15I 109.5 . . ? H15G C15C H15I 109.5 . . ? H15H C15C H15I 109.5 . . ? O5D C1D O4C 110.9(4) . . ? O5D C1D C2D 114.7(4) . . ? O4C C1D C2D 108.1(4) . . ? O5D C1D H1D 107.6 . . ? O4C C1D H1D 107.6 . . ? C2D C1D H1D 107.6 . . ? C7D O2D C2D 116.3(4) . . ? O2D C2D C1D 110.3(4) . . ? O2D C2D C3D 109.0(4) . . ? C1D C2D C3D 108.2(4) . . ? O2D C2D H2D 109.8 . . ? C1D C2D H2D 109.8 . . ? C3D C2D H2D 109.8 . . ? C10D O3D C3D 118.4(4) . . ? O3D C3D C4D 111.4(4) . . ? O3D C3D C2D 103.7(4) . . ? C4D C3D C2D 111.4(4) . . ? O3D C3D H3D 110.1 . . ? C4D C3D H3D 110.1 . . ? C2D C3D H3D 110.1 . . ? C1E O4D C4D 116.6(4) . . ? O4D C4D C3D 107.7(4) . . ? O4D C4D C5D 107.2(4) . . ? C3D C4D C5D 111.2(4) . . ? O4D C4D H4D 110.2 . . ? C3D C4D H4D 110.2 . . ? C5D C4D H4D 110.2 . . ? C1D O5D C5D 115.6(4) . . ? O5D C5D C6D 106.3(5) . . ? O5D C5D C4D 110.8(4) . . ? C6D C5D C4D 111.3(5) . . ? O5D C5D H5D 109.4 . . ? C6D C5D H5D 109.4 . . ? C4D C5D H5D 109.4 . . ? C13D O6D C6D 116.7(5) . . ? O6D C6D C5D 111.7(5) . . ? O6D C6D H6D1 109.3 . . ? C5D C6D H6D1 109.3 . . ? O6D C6D H6D2 109.3 . . ? C5D C6D H6D2 109.3 . . ? H6D1 C6D H6D2 107.9 . . ? O8D C7D O2D 122.8(6) . . ? O8D C7D C9D 125.2(6) . . ? O2D C7D C9D 112.0(6) . . ? C7D C9D H9D1 109.5 . . ? C7D C9D H9D2 109.5 . . ? H9D1 C9D H9D2 109.5 . . ? C7D C9D H9D3 109.5 . . ? H9D1 C9D H9D3 109.5 . . ? H9D2 C9D H9D3 109.5 . . ? O11D C10D O3D 120.6(7) . . ? O11D C10D C12D 125.9(7) . . ? O3D C10D C12D 112.6(5) . . ? C10D C12D H12J 109.5 . . ? C10D C12D H12K 109.5 . . ? H12J C12D H12K 109.5 . . ? C10D C12D H12L 109.5 . . ? H12J C12D H12L 109.5 . . ? H12K C12D H12L 109.5 . . ? O14D C13D O6D 124.4(6) . . ? O14D C13D C15D 121.7(8) . . ? O6D C13D C15D 113.9(7) . . ? C13D C15D H15J 109.5 . . ? C13D C15D H15K 109.5 . . ? H15J C15D H15K 109.5 . . ? C13D C15D H15L 109.5 . . ? H15J C15D H15L 109.5 . . ? H15K C15D H15L 109.5 . . ? O4D C1E O5E 110.9(4) . . ? O4D C1E C2E 109.4(4) . . ? O5E C1E C2E 109.0(4) . . ? O4D C1E H1E 109.2 . . ? O5E C1E H1E 109.2 . . ? C2E C1E H1E 109.2 . . ? C7E O2E C2E 117.8(4) . . ? O2E C2E C1E 107.2(4) . . ? O2E C2E C3E 110.0(4) . . ? C1E C2E C3E 110.1(4) . . ? O2E C2E H2E 109.8 . . ? C1E C2E H2E 109.8 . . ? C3E C2E H2E 109.8 . . ? C10E O3E C3E 120.6(5) . . ? O3E C3E C2E 109.1(4) . . ? O3E C3E C4E 105.2(4) . . ? C2E C3E C4E 112.3(4) . . ? O3E C3E H3E 110.0 . . ? C2E C3E H3E 110.0 . . ? C4E C3E H3E 110.0 . . ? C1F O4E C4E 117.9(4) . . ? O4E C4E C3E 104.8(4) . . ? O4E C4E C5E 112.3(4) . . ? C3E C4E C5E 110.7(4) . . ? O4E C4E H4E 109.7 . . ? C3E C4E H4E 109.7 . . ? C5E C4E H4E 109.7 . . ? C1E O5E C5E 112.1(4) . . ? O5E C5E C6E 106.6(4) . . ? O5E C5E C4E 109.1(4) . . ? C6E C5E C4E 115.4(4) . . ? O5E C5E H5E 108.5 . . ? C6E C5E H5E 108.5 . . ? C4E C5E H5E 108.5 . . ? C13E O6E C6E 116.8(4) . . ? O6E C6E C5E 108.1(4) . . ? O6E C6E H6E1 110.1 . . ? C5E C6E H6E1 110.1 . . ? O6E C6E H6E2 110.1 . . ? C5E C6E H6E2 110.1 . . ? H6E1 C6E H6E2 108.4 . . ? O8E C7E O2E 124.3(5) . . ? O8E C7E C9E 125.6(6) . . ? O2E C7E C9E 110.0(5) . . ? C7E C9E H9E1 109.5 . . ? C7E C9E H9E2 109.5 . . ? H9E1 C9E H9E2 109.5 . . ? C7E C9E H9E3 109.5 . . ? H9E1 C9E H9E3 109.5 . . ? H9E2 C9E H9E3 109.5 . . ? O11E C10E O3E 121.4(7) . . ? O11E C10E C12E 127.0(7) . . ? O3E C10E C12E 111.5(7) . . ? C10E C12E H12M 109.5 . . ? C10E C12E H12N 109.5 . . ? H12M C12E H12N 109.5 . . ? C10E C12E H12O 109.5 . . ? H12M C12E H12O 109.5 . . ? H12N C12E H12O 109.5 . . ? O14E C13E O6E 121.8(6) . . ? O14E C13E C15E 125.6(6) . . ? O6E C13E C15E 112.5(5) . . ? C13E C15E H15M 109.5 . . ? C13E C15E H15N 109.5 . . ? H15M C15E H15N 109.5 . . ? C13E C15E H15O 109.5 . . ? H15M C15E H15O 109.5 . . ? H15N C15E H15O 109.5 . . ? O4E C1F O5F 110.8(4) . . ? O4E C1F C2F 109.5(4) . . ? O5F C1F C2F 107.4(4) . . ? O4E C1F H1F 109.7 . . ? O5F C1F H1F 109.7 . . ? C2F C1F H1F 109.7 . . ? C7F O2F C2F 116.3(4) . . ? O2F C2F C3F 108.8(4) . . ? O2F C2F C1F 110.6(4) . . ? C3F C2F C1F 110.8(4) . . ? O2F C2F H2F 108.8 . . ? C3F C2F H2F 108.8 . . ? C1F C2F H2F 108.8 . . ? C10F O3F C3F 117.5(4) . . ? O3F C3F C2F 107.2(4) . . ? O3F C3F C4F 108.6(4) . . ? C2F C3F C4F 108.7(4) . . ? O3F C3F H3F 110.7 . . ? C2F C3F H3F 110.7 . . ? C4F C3F H3F 110.7 . . ? C4F O4F C1G 116.4(4) . . ? O4F C4F C3F 107.6(4) . . ? O4F C4F C5F 109.8(4) . . ? C3F C4F C5F 110.4(4) . . ? O4F C4F H4F 109.7 . . ? C3F C4F H4F 109.7 . . ? C5F C4F H4F 109.7 . . ? C1F O5F C5F 112.9(4) . . ? O5F C5F C6F 105.0(4) . . ? O5F C5F C4F 110.2(4) . . ? C6F C5F C4F 113.7(4) . . ? O5F C5F H5F 109.3 . . ? C6F C5F H5F 109.3 . . ? C4F C5F H5F 109.3 . . ? C13F O6F C6F 117.5(4) . . ? O6F C6F C5F 108.4(4) . . ? O6F C6F H6F1 110.0 . . ? C5F C6F H6F1 110.0 . . ? O6F C6F H6F2 110.0 . . ? C5F C6F H6F2 110.0 . . ? H6F1 C6F H6F2 108.4 . . ? O8F C7F O2F 122.5(6) . . ? O8F C7F C9F 125.7(6) . . ? O2F C7F C9F 111.8(5) . . ? C7F C9F H9F1 109.5 . . ? C7F C9F H9F2 109.5 . . ? H9F1 C9F H9F2 109.5 . . ? C7F C9F H9F3 109.5 . . ? H9F1 C9F H9F3 109.5 . . ? H9F2 C9F H9F3 109.5 . . ? O11F C10F O3F 124.0(5) . . ? O11F C10F C12F 126.4(6) . . ? O3F C10F C12F 109.6(6) . . ? C10F C12F H12P 109.5 . . ? C10F C12F H12Q 109.5 . . ? H12P C12F H12Q 109.5 . . ? C10F C12F H12R 109.5 . . ? H12P C12F H12R 109.5 . . ? H12Q C12F H12R 109.5 . . ? O14F C13F O6F 121.5(6) . . ? O14F C13F C15F 127.0(5) . . ? O6F C13F C15F 111.5(5) . . ? C13F C15F H15P 109.5 . . ? C13F C15F H15Q 109.5 . . ? H15P C15F H15Q 109.5 . . ? C13F C15F H15R 109.5 . . ? H15P C15F H15R 109.5 . . ? H15Q C15F H15R 109.5 . . ? O5G C1G O4F 109.7(4) . . ? O5G C1G C2G 109.6(4) . . ? O4F C1G C2G 110.4(4) . . ? O5G C1G H1G 109.1 . . ? O4F C1G H1G 109.1 . . ? C2G C1G H1G 109.1 . . ? C7G O2G C2G 114.5(4) . . ? O2G C2G C3G 108.8(4) . . ? O2G C2G C1G 111.3(4) . . ? C3G C2G C1G 108.2(4) . . ? O2G C2G H2G 109.5 . . ? C3G C2G H2G 109.5 . . ? C1G C2G H2G 109.5 . . ? C10G O3G C3G 115.8(4) . . ? O3G C3G C2G 109.7(4) . . ? O3G C3G C4G 110.8(4) . . ? C2G C3G C4G 106.4(4) . . ? O3G C3G H3G 109.9 . . ? C2G C3G H3G 109.9 . . ? C4G C3G H3G 109.9 . . ? C4G O4G C1H 114.0(4) . . ? O4G C4G C3G 111.6(4) . . ? O4G C4G C5G 107.7(4) . . ? C3G C4G C5G 106.6(4) . . ? O4G C4G H4G 110.3 . . ? C3G C4G H4G 110.3 . . ? C5G C4G H4G 110.3 . . ? C1G O5G C5G 114.7(4) . . ? O5G C5G C6G 105.5(4) . . ? O5G C5G C4G 109.1(4) . . ? C6G C5G C4G 114.8(4) . . ? O5G C5G H5G 109.1 . . ? C6G C5G H5G 109.1 . . ? C4G C5G H5G 109.1 . . ? C13G O6G C6G 118.8(6) . . ? O6G C6G C5G 107.0(5) . . ? O6G C6G H6G1 110.3 . . ? C5G C6G H6G1 110.3 . . ? O6G C6G H6G2 110.3 . . ? C5G C6G H6G2 110.3 . . ? H6G1 C6G H6G2 108.6 . . ? O8G C7G O2G 123.3(5) . . ? O8G C7G C9G 126.1(6) . . ? O2G C7G C9G 110.6(6) . . ? C7G C9G H9G1 109.5 . . ? C7G C9G H9G2 109.5 . . ? H9G1 C9G H9G2 109.5 . . ? C7G C9G H9G3 109.5 . . ? H9G1 C9G H9G3 109.5 . . ? H9G2 C9G H9G3 109.5 . . ? O11G C10G O3G 123.1(5) . . ? O11G C10G C12G 125.6(5) . . ? O3G C10G C12G 111.3(5) . . ? C10G C12G H12S 109.5 . . ? C10G C12G H12T 109.5 . . ? H12S C12G H12T 109.5 . . ? C10G C12G H12U 109.5 . . ? H12S C12G H12U 109.5 . . ? H12T C12G H12U 109.5 . . ? O14G C13G O6G 120.0(8) . . ? O14G C13G C15G 127.9(7) . . ? O6G C13G C15G 112.0(8) . . ? C13G C15G H15S 109.5 . . ? C13G C15G H15T 109.5 . . ? H15S C15G H15T 109.5 . . ? C13G C15G H15U 109.5 . . ? H15S C15G H15U 109.5 . . ? H15T C15G H15U 109.5 . . ? O5H C1H O4G 112.8(4) . . ? O5H C1H C2H 109.4(4) . . ? O4G C1H C2H 107.1(4) . . ? O5H C1H H1H 109.2 . . ? O4G C1H H1H 109.2 . . ? C2H C1H H1H 109.2 . . ? C7H O2H C2H 117.4(5) . . ? O2H C2H C1H 110.0(4) . . ? O2H C2H C3H 109.7(4) . . ? C1H C2H C3H 108.2(4) . . ? O2H C2H H2H 109.7 . . ? C1H C2H H2H 109.7 . . ? C3H C2H H2H 109.7 . . ? C10H O3H C3H 116.2(5) . . ? O3H C3H C2H 108.9(4) . . ? O3H C3H C4H 110.0(4) . . ? C2H C3H C4H 107.5(4) . . ? O3H C3H H3H 110.1 . . ? C2H C3H H3H 110.1 . . ? C4H C3H H3H 110.1 . . ? C1A O4H C4H 117.5(4) . . ? O4H C4H C3H 105.6(4) . . ? O4H C4H C5H 111.7(4) . . ? C3H C4H C5H 108.6(4) . . ? O4H C4H H4H 110.3 . . ? C3H C4H H4H 110.3 . . ? C5H C4H H4H 110.3 . . ? C1H O5H C5H 115.9(4) . . ? O5H C5H C6H 105.5(4) . . ? O5H C5H C4H 111.5(4) . . ? C6H C5H C4H 110.6(4) . . ? O5H C5H H5H 109.7 . . ? C6H C5H H5H 109.7 . . ? C4H C5H H5H 109.7 . . ? C13Q O6H C13P 37.5(9) . . ? C13Q O6H C6H 120.8(6) . . ? C13P O6H C6H 115.9(6) . . ? O6H C6H C5H 108.5(4) . . ? O6H C6H H6H1 110.0 . . ? C5H C6H H6H1 110.0 . . ? O6H C6H H6H2 110.0 . . ? C5H C6H H6H2 110.0 . . ? H6H1 C6H H6H2 108.4 . . ? O8H C7H O2H 122.7(6) . . ? O8H C7H C9H 124.7(6) . . ? O2H C7H C9H 111.9(6) . . ? C7H C9H H9H1 109.5 . . ? C7H C9H H9H2 109.5 . . ? H9H1 C9H H9H2 109.5 . . ? C7H C9H H9H3 109.5 . . ? H9H1 C9H H9H3 109.5 . . ? H9H2 C9H H9H3 109.5 . . ? O11H C10H O3H 123.6(7) . . ? O11H C10H C12H 125.3(9) . . ? O3H C10H C12H 111.2(8) . . ? C10H C12H H12V 109.5 . . ? C10H C12H H12W 109.5 . . ? H12V C12H H12W 109.5 . . ? C10H C12H H12$ 109.5 . . ? H12V C12H H12$ 109.5 . . ? H12W C12H H12$ 109.5 . . ? C13P C15H H15V 109.5 . . ? C13P C15H H15W 109.5 . . ? H15V C15H H15W 109.5 . . ? C13P C15H H15$ 109.5 . . ? H15V C15H H15$ 109.5 . . ? H15W C15H H15$ 109.5 . . ? C13P O14P O14P 116.7(13) . 8_665 ? O14Q C13Q O6H 110.2(9) . . ? O14Q C13Q C15J 135.1(14) . . ? O6H C13Q C15J 112.7(14) . . ? O14P C13P O6H 116.0(10) . . ? O14P C13P C15H 134.5(14) . . ? O6H C13P C15H 107.6(12) . . ? C13Q C15J H13 109.5 . . ? C13Q C15J H15 109.5 . . ? H13 C15J H15 109.5 . . ? C13Q C15J H14 109.5 . . ? H13 C15J H14 109.5 . . ? H15 C15J H14 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7A O2A C2A C3A -155.8(4) . . . . ? C7A O2A C2A C1A 84.7(5) . . . . ? O5A C1A C2A O2A -175.2(4) . . . . ? O4H C1A C2A O2A 63.5(5) . . . . ? O5A C1A C2A C3A 65.0(5) . . . . ? O4H C1A C2A C3A -56.3(5) . . . . ? C10A O3A C3A C4A 120.5(5) . . . . ? C10A O3A C3A C2A -122.8(5) . . . . ? O2A C2A C3A O3A 65.3(5) . . . . ? C1A C2A C3A O3A -173.3(4) . . . . ? O2A C2A C3A C4A -179.6(4) . . . . ? C1A C2A C3A C4A -58.2(5) . . . . ? C1B O4A C4A C3A 120.2(5) . . . . ? C1B O4A C4A C5A -117.8(5) . . . . ? O3A C3A C4A O4A -71.4(5) . . . . ? C2A C3A C4A O4A 171.1(4) . . . . ? O3A C3A C4A C5A 168.7(4) . . . . ? C2A C3A C4A C5A 51.2(5) . . . . ? O4H C1A O5A C5A 55.7(5) . . . . ? C2A C1A O5A C5A -64.4(5) . . . . ? C1A O5A C5A C6A -179.6(4) . . . . ? C1A O5A C5A C4A 56.5(5) . . . . ? O4A C4A C5A O5A -167.9(4) . . . . ? C3A C4A C5A O5A -49.1(5) . . . . ? O4A C4A C5A C6A 72.4(5) . . . . ? C3A C4A C5A C6A -168.8(4) . . . . ? C13A O6A C6A C5A 172.9(4) . . . . ? O5A C5A C6A O6A -65.6(5) . . . . ? C4A C5A C6A O6A 57.0(5) . . . . ? C2A O2A C7A O8A -6.7(8) . . . . ? C2A O2A C7A C9A 172.6(5) . . . . ? C3A O3A C10A O11A 5.7(10) . . . . ? C3A O3A C10A C12A -175.5(5) . . . . ? C6A O6A C13A O14A 2.8(8) . . . . ? C6A O6A C13A C15A -177.8(5) . . . . ? C4A O4A C1B O5B 97.9(5) . . . . ? C4A O4A C1B C2B -138.7(4) . . . . ? C7B O2B C2B C3B -89.1(7) . . . . ? C7B O2B C2B C1B 150.5(6) . . . . ? O4A C1B C2B O2B -31.6(6) . . . . ? O5B C1B C2B O2B 92.6(6) . . . . ? O4A C1B C2B C3B -150.2(5) . . . . ? O5B C1B C2B C3B -26.0(7) . . . . ? C10B O3B C3B C2B -108.9(8) . . . . ? C10B O3B C3B C4B 131.7(7) . . . . ? O2B C2B C3B O3B -177.6(5) . . . . ? C1B C2B C3B O3B -58.9(7) . . . . ? O2B C2B C3B C4B -59.3(7) . . . . ? C1B C2B C3B C4B 59.4(7) . . . . ? C1C O4B C4B C3B 118.6(5) . . . . ? C1C O4B C4B C5B -119.0(5) . . . . ? O3B C3B C4B O4B -151.1(5) . . . . ? C2B C3B C4B O4B 91.3(6) . . . . ? O3B C3B C4B C5B 89.1(6) . . . . ? C2B C3B C4B C5B -28.6(8) . . . . ? O4A C1B O5B C5B 84.0(5) . . . . ? C2B C1B O5B C5B -38.4(6) . . . . ? C1B O5B C5B C6B -168.9(5) . . . . ? C1B O5B C5B C4B 70.3(6) . . . . ? O4B C4B C5B O5B -152.4(4) . . . . ? C3B C4B C5B O5B -31.5(7) . . . . ? O4B C4B C5B C6B 89.6(6) . . . . ? C3B C4B C5B C6B -149.5(5) . . . . ? C13B O6B C6B C5B -166.9(5) . . . . ? O5B C5B C6B O6B 69.7(5) . . . . ? C4B C5B C6B O6B -171.4(4) . . . . ? C2B O2B C7B O8B -2.0(11) . . . . ? C2B O2B C7B C9B 177.9(6) . . . . ? C3B O3B C10B O11B 8.3(14) . . . . ? C3B O3B C10B C12B -177.0(8) . . . . ? C6B O6B C13B O14B -1.7(9) . . . . ? C6B O6B C13B C15B 177.5(5) . . . . ? C4B O4B C1C O5C 107.0(5) . . . . ? C4B O4B C1C C2C -133.7(5) . . . . ? C7C O2C C2C C3C -146.3(5) . . . . ? C7C O2C C2C C1C 92.1(6) . . . . ? O4B C1C C2C O2C 54.1(5) . . . . ? O5C C1C C2C O2C 175.3(4) . . . . ? O4B C1C C2C C3C -64.4(5) . . . . ? O5C C1C C2C C3C 56.8(5) . . . . ? C10C O3C C3C C2C -112.7(5) . . . . ? C10C O3C C3C C4C 128.6(5) . . . . ? O2C C2C C3C O3C 71.4(5) . . . . ? C1C C2C C3C O3C -168.3(4) . . . . ? O2C C2C C3C C4C -173.0(4) . . . . ? C1C C2C C3C C4C -52.7(6) . . . . ? C1D O4C C4C C3C 89.1(5) . . . . ? C1D O4C C4C C5C -150.9(4) . . . . ? O3C C3C C4C O4C -73.5(5) . . . . ? C2C C3C C4C O4C 168.9(4) . . . . ? O3C C3C C4C C5C 168.1(4) . . . . ? C2C C3C C4C C5C 50.5(6) . . . . ? O4B C1C O5C C5C 57.3(6) . . . . ? C2C C1C O5C C5C -62.7(5) . . . . ? C1C O5C C5C C6C -177.2(4) . . . . ? C1C O5C C5C C4C 62.0(5) . . . . ? O4C C4C C5C O5C -173.2(4) . . . . ? C3C C4C C5C O5C -53.7(6) . . . . ? O4C C4C C5C C6C 68.7(5) . . . . ? C3C C4C C5C C6C -171.8(4) . . . . ? C13C O6C C6C C5C -179.5(5) . . . . ? O5C C5C C6C O6C 71.9(5) . . . . ? C4C C5C C6C O6C -168.4(4) . . . . ? C2C O2C C7C O8C 0.8(9) . . . . ? C2C O2C C7C C9C -177.2(5) . . . . ? C3C O3C C10C O11C 3.1(7) . . . . ? C3C O3C C10C C12C -175.9(4) . . . . ? C6C O6C C13C O14C 0.4(10) . . . . ? C6C O6C C13C C15C -178.6(5) . . . . ? C4C O4C C1D O5D 101.2(5) . . . . ? C4C O4C C1D C2D -132.3(5) . . . . ? C7D O2D C2D C1D 156.4(5) . . . . ? C7D O2D C2D C3D -85.0(5) . . . . ? O5D C1D C2D O2D 82.0(6) . . . . ? O4C C1D C2D O2D -42.2(6) . . . . ? O5D C1D C2D C3D -37.1(6) . . . . ? O4C C1D C2D C3D -161.4(4) . . . . ? C10D O3D C3D C4D 87.8(7) . . . . ? C10D O3D C3D C2D -152.2(6) . . . . ? O2D C2D C3D O3D -178.7(4) . . . . ? C1D C2D C3D O3D -58.8(5) . . . . ? O2D C2D C3D C4D -58.8(6) . . . . ? C1D C2D C3D C4D 61.1(6) . . . . ? C1E O4D C4D C3D 106.6(5) . . . . ? C1E O4D C4D C5D -133.6(4) . . . . ? O3D C3D C4D O4D -152.7(4) . . . . ? C2D C3D C4D O4D 92.1(5) . . . . ? O3D C3D C4D C5D 90.2(5) . . . . ? C2D C3D C4D C5D -25.1(6) . . . . ? O4C C1D O5D C5D 99.5(5) . . . . ? C2D C1D O5D C5D -23.3(7) . . . . ? C1D O5D C5D C6D -177.5(5) . . . . ? C1D O5D C5D C4D 61.3(6) . . . . ? O4D C4D C5D O5D -150.9(4) . . . . ? C3D C4D C5D O5D -33.4(6) . . . . ? O4D C4D C5D C6D 91.0(6) . . . . ? C3D C4D C5D C6D -151.5(5) . . . . ? C13D O6D C6D C5D 86.9(7) . . . . ? O5D C5D C6D O6D 72.1(6) . . . . ? C4D C5D C6D O6D -167.2(5) . . . . ? C2D O2D C7D O8D 2.3(8) . . . . ? C2D O2D C7D C9D -178.9(5) . . . . ? C3D O3D C10D O11D -13.7(12) . . . . ? C3D O3D C10D C12D 176.0(6) . . . . ? C6D O6D C13D O14D -1.0(11) . . . . ? C6D O6D C13D C15D 179.5(7) . . . . ? C4D O4D C1E O5E 93.8(5) . . . . ? C4D O4D C1E C2E -145.9(4) . . . . ? C7E O2E C2E C1E 142.2(5) . . . . ? C7E O2E C2E C3E -98.0(5) . . . . ? O4D C1E C2E O2E 56.1(5) . . . . ? O5E C1E C2E O2E 177.5(4) . . . . ? O4D C1E C2E C3E -63.6(5) . . . . ? O5E C1E C2E C3E 57.8(5) . . . . ? C10E O3E C3E C2E -106.2(6) . . . . ? C10E O3E C3E C4E 133.2(5) . . . . ? O2E C2E C3E O3E 75.1(5) . . . . ? C1E C2E C3E O3E -166.9(4) . . . . ? O2E C2E C3E C4E -168.7(4) . . . . ? C1E C2E C3E C4E -50.7(5) . . . . ? C1F O4E C4E C3E 154.0(4) . . . . ? C1F O4E C4E C5E -85.8(5) . . . . ? O3E C3E C4E O4E -71.3(5) . . . . ? C2E C3E C4E O4E 170.1(4) . . . . ? O3E C3E C4E C5E 167.5(4) . . . . ? C2E C3E C4E C5E 48.9(5) . . . . ? O4D C1E O5E C5E 54.5(5) . . . . ? C2E C1E O5E C5E -66.0(5) . . . . ? C1E O5E C5E C6E -171.1(4) . . . . ? C1E O5E C5E C4E 63.7(5) . . . . ? O4E C4E C5E O5E -170.2(4) . . . . ? C3E C4E C5E O5E -53.5(5) . . . . ? O4E C4E C5E C6E 69.9(5) . . . . ? C3E C4E C5E C6E -173.4(4) . . . . ? C13E O6E C6E C5E -163.5(5) . . . . ? O5E C5E C6E O6E -79.7(5) . . . . ? C4E C5E C6E O6E 41.6(6) . . . . ? C2E O2E C7E O8E -1.4(9) . . . . ? C2E O2E C7E C9E 178.7(5) . . . . ? C3E O3E C10E O11E 11.9(10) . . . . ? C3E O3E C10E C12E -171.8(5) . . . . ? C6E O6E C13E O14E -7.4(9) . . . . ? C6E O6E C13E C15E 168.4(5) . . . . ? C4E O4E C1F O5F 111.5(4) . . . . ? C4E O4E C1F C2F -130.2(4) . . . . ? C7F O2F C2F C3F -139.2(5) . . . . ? C7F O2F C2F C1F 98.8(6) . . . . ? O4E C1F C2F O2F 62.6(5) . . . . ? O5F C1F C2F O2F -177.0(4) . . . . ? O4E C1F C2F C3F -58.2(5) . . . . ? O5F C1F C2F C3F 62.2(5) . . . . ? C10F O3F C3F C2F -106.4(5) . . . . ? C10F O3F C3F C4F 136.3(4) . . . . ? O2F C2F C3F O3F 63.3(5) . . . . ? C1F C2F C3F O3F -174.9(4) . . . . ? O2F C2F C3F C4F -179.5(4) . . . . ? C1F C2F C3F C4F -57.7(5) . . . . ? C1G O4F C4F C3F 146.9(4) . . . . ? C1G O4F C4F C5F -93.0(5) . . . . ? O3F C3F C4F O4F -71.3(5) . . . . ? C2F C3F C4F O4F 172.4(4) . . . . ? O3F C3F C4F C5F 168.9(4) . . . . ? C2F C3F C4F C5F 52.6(5) . . . . ? O4E C1F O5F C5F 55.9(5) . . . . ? C2F C1F O5F C5F -63.7(5) . . . . ? C1F O5F C5F C6F -176.8(4) . . . . ? C1F O5F C5F C4F 60.4(5) . . . . ? O4F C4F C5F O5F -171.8(4) . . . . ? C3F C4F C5F O5F -53.4(5) . . . . ? O4F C4F C5F C6F 70.6(5) . . . . ? C3F C4F C5F C6F -171.0(4) . . . . ? C13F O6F C6F C5F 178.0(4) . . . . ? O5F C5F C6F O6F -67.2(5) . . . . ? C4F C5F C6F O6F 53.3(5) . . . . ? C2F O2F C7F O8F -0.9(9) . . . . ? C2F O2F C7F C9F 178.6(5) . . . . ? C3F O3F C10F O11F -6.9(8) . . . . ? C3F O3F C10F C12F 170.4(5) . . . . ? C6F O6F C13F O14F 0.2(8) . . . . ? C6F O6F C13F C15F -179.8(5) . . . . ? C4F O4F C1G O5G 133.3(4) . . . . ? C4F O4F C1G C2G -105.9(5) . . . . ? C7G O2G C2G C3G -161.6(4) . . . . ? C7G O2G C2G C1G 79.4(5) . . . . ? O5G C1G C2G O2G 179.4(4) . . . . ? O4F C1G C2G O2G 58.5(5) . . . . ? O5G C1G C2G C3G 60.0(5) . . . . ? O4F C1G C2G C3G -60.9(5) . . . . ? C10G O3G C3G C2G -115.8(5) . . . . ? C10G O3G C3G C4G 127.0(5) . . . . ? O2G C2G C3G O3G 55.5(5) . . . . ? C1G C2G C3G O3G 176.5(4) . . . . ? O2G C2G C3G C4G 175.4(4) . . . . ? C1G C2G C3G C4G -63.6(5) . . . . ? C1H O4G C4G C3G 92.9(5) . . . . ? C1H O4G C4G C5G -150.4(4) . . . . ? O3G C3G C4G O4G -59.9(5) . . . . ? C2G C3G C4G O4G -179.1(4) . . . . ? O3G C3G C4G C5G -177.3(4) . . . . ? C2G C3G C4G C5G 63.5(5) . . . . ? O4F C1G O5G C5G 62.8(5) . . . . ? C2G C1G O5G C5G -58.6(5) . . . . ? C1G O5G C5G C6G -176.9(4) . . . . ? C1G O5G C5G C4G 59.3(5) . . . . ? O4G C4G C5G O5G -179.9(4) . . . . ? C3G C4G C5G O5G -59.9(5) . . . . ? O4G C4G C5G C6G 62.0(5) . . . . ? C3G C4G C5G C6G -178.1(4) . . . . ? C13G O6G C6G C5G -170.5(5) . . . . ? O5G C5G C6G O6G 147.0(4) . . . . ? C4G C5G C6G O6G -92.8(5) . . . . ? C2G O2G C7G O8G -3.9(8) . . . . ? C2G O2G C7G C9G 177.6(5) . . . . ? C3G O3G C10G O11G -3.8(8) . . . . ? C3G O3G C10G C12G 176.5(5) . . . . ? C6G O6G C13G O14G -6.4(11) . . . . ? C6G O6G C13G C15G 173.6(6) . . . . ? C4G O4G C1H O5H 78.5(5) . . . . ? C4G O4G C1H C2H -161.0(4) . . . . ? C7H O2H C2H C1H 130.0(6) . . . . ? C7H O2H C2H C3H -111.1(6) . . . . ? O5H C1H C2H O2H -178.6(4) . . . . ? O4G C1H C2H O2H 58.9(5) . . . . ? O5H C1H C2H C3H 61.7(5) . . . . ? O4G C1H C2H C3H -60.9(5) . . . . ? C10H O3H C3H C2H -115.4(6) . . . . ? C10H O3H C3H C4H 127.1(6) . . . . ? O2H C2H C3H O3H 56.8(5) . . . . ? C1H C2H C3H O3H 176.7(4) . . . . ? O2H C2H C3H C4H 175.9(4) . . . . ? C1H C2H C3H C4H -64.2(5) . . . . ? O5A C1A O4H C4H 104.9(5) . . . . ? C2A C1A O4H C4H -135.7(4) . . . . ? C1A O4H C4H C3H 145.2(4) . . . . ? C1A O4H C4H C5H -96.8(5) . . . . ? O3H C3H C4H O4H -62.7(5) . . . . ? C2H C3H C4H O4H 178.8(4) . . . . ? O3H C3H C4H C5H 177.3(4) . . . . ? C2H C3H C4H C5H 58.9(5) . . . . ? O4G C1H O5H C5H 62.2(6) . . . . ? C2H C1H O5H C5H -56.9(5) . . . . ? C1H O5H C5H C6H 172.6(4) . . . . ? C1H O5H C5H C4H 52.6(6) . . . . ? O4H C4H C5H O5H -168.4(4) . . . . ? C3H C4H C5H O5H -52.3(6) . . . . ? O4H C4H C5H C6H 74.6(5) . . . . ? C3H C4H C5H C6H -169.3(5) . . . . ? C13Q O6H C6H C5H 113.1(11) . . . . ? C13P O6H C6H C5H 155.6(10) . . . . ? O5H C5H C6H O6H 63.1(6) . . . . ? C4H C5H C6H O6H -176.2(4) . . . . ? C2H O2H C7H O8H 3.9(11) . . . . ? C2H O2H C7H C9H 174.4(6) . . . . ? C3H O3H C10H O11H -5.0(12) . . . . ? C3H O3H C10H C12H 175.6(7) . . . . ? C13P O6H C13Q O14Q -120(2) . . . . ? C6H O6H C13Q O14Q -27(2) . . . . ? C13P O6H C13Q C15J 73.5(18) . . . . ? C6H O6H C13Q C15J 166.8(14) . . . . ? O14P O14P C13P O6H 147.3(10) 8_665 . . . ? O14P O14P C13P C15H -15(3) 8_665 . . . ? C13Q O6H C13P O14P 129(3) . . . . ? C6H O6H C13P O14P 21(2) . . . . ? C13Q O6H C13P C15H -64.7(10) . . . . ? C6H O6H C13P C15H -172.3(12) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.149 _refine_diff_density_min -0.653 _refine_diff_density_rms 0.073