# Supplementary Material (ESI) for Perkin Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 188/241 data_global _publ_section_title ; 'Chemical Insight from Crystallographic Disorder: Structural Studies...Part 3... manuscript tracking number 99/420 ' ; _publ_requested_journal 'J Chem Soc, Perkins 2' _publ_contact_author_name 'Stezowski, John J.' _publ_contact_author_address ; 'Department of Chemistry' 'University of Nebraska-Lincoln, Lincoln, NE 68588-0304' ; _publ_contact_author_email 'jstezowski1@unl.edu' _publ_contact_author_phone 1(402)4728570 loop_ _publ_author_name _publ_author_address 'Brett, Tom J.' ; 'Department of Chemistry' 'University of Nebraska-Lincoln, Lincoln, NE 68588-0304' ; 'Alexander, Jennifer M.' ; 'Department of Chemistry' 'University of Nebraska-Lincoln, Lincoln, NE 68588-0304' ; data_ni276b _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'beta-CD/7OH-4ME-coumarin' _chemical_melting_point ? _chemical_formula_moiety '(C42 H70 O35)2(C10 H8 O3)2(H2 O)22' _chemical_formula_sum 'C104 H200 O98' _chemical_formula_weight 3018.64 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Trinclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 18.01(6) _cell_length_b 15.53(6) _cell_length_c 15.37(6) _cell_angle_alpha 103.35(6) _cell_angle_beta 113.22(6) _cell_angle_gamma 99.46(6) _cell_volume 3682(23) _cell_formula_units_Z 1 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max .9 _exptl_crystal_size_mid .8 _exptl_crystal_size_min .2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.361 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1608 _exptl_absorpt_coefficient_mu 0.122 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'MARResearch Imaging Plate' _diffrn_measurement_method 'oscillation method' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20912 _diffrn_reflns_av_R_equivalents 0.0252 _diffrn_reflns_av_sigmaI/netI 0.0306 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.31 _diffrn_reflns_theta_max 25.96 _reflns_number_total 12422 _reflns_number_gt 11538 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'MARDC' _computing_cell_refinement 'MARXDS' _computing_data_reduction 'MARXDS' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'InsightII' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1753P)^2^+0.1753P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.110(6) _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 0.2(7) _refine_ls_number_reflns 12422 _refine_ls_number_parameters 1698 _refine_ls_number_restraints 87 _refine_ls_R_factor_all 0.0780 _refine_ls_R_factor_gt 0.0741 _refine_ls_wR_factor_ref 0.2003 _refine_ls_wR_factor_gt 0.1954 _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_restrained_S_all 1.089 _refine_ls_shift/su_max 0.059 _refine_ls_shift/su_mean 0.004 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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1_1 C 0.2001(3) -0.0084(3) 0.2366(3) 0.0352(9) Uani 1 1 d . . . H1_1 H 0.1879 -0.0643 0.2539 0.042 Uiso 1 1 calc R . . C2_1 C 0.2688(3) -0.0098(3) 0.2023(3) 0.0375(9) Uani 1 1 d . . . H2_1 H 0.2479 -0.0646 0.1432 0.045 Uiso 1 1 calc R . . C3_1 C 0.2861(3) 0.0751(3) 0.1714(4) 0.0367(9) Uani 1 1 d . . . H3_1 H 0.3075 0.1307 0.2298 0.044 Uiso 1 1 calc R . . C4_1 C 0.2053(3) 0.0787(3) 0.0904(3) 0.0342(8) Uani 1 1 d . . . H4_1 H 0.1873 0.0286 0.0279 0.041 Uiso 1 1 calc R . . C5_1 C 0.1362(3) 0.0723(3) 0.1249(3) 0.0356(9) Uani 1 1 d . . . H5_1 H 0.1514 0.1285 0.1806 0.043 Uiso 1 1 calc R . . C6_1 C 0.0512(3) 0.0623(5) 0.0414(5) 0.0541(14) Uani 1 1 d . . . H6A_1 H 0.0553 0.1133 0.0155 0.065 Uiso 1 1 calc R . . H6B_1 H 0.0343 0.0053 -0.0128 0.065 Uiso 1 1 calc R . . O6_1 O -0.0089(3) 0.0616(5) 0.0773(5) 0.0841(17) Uani 1 1 d . . . O2_1 O 0.3427(2) -0.0168(3) 0.2777(3) 0.0481(8) Uani 1 1 d . . . O3_1 O 0.3472(2) 0.0723(3) 0.1345(3) 0.0510(9) Uani 1 1 d . . . O4_1 O 0.2225(2) 0.1665(2) 0.0765(3) 0.0368(6) Uani 1 1 d . . . O5_1 O 0.1262(2) -0.0060(3) 0.1578(3) 0.0412(7) Uani 1 1 d . . . C1_2 C 0.2034(3) 0.1688(3) -0.0226(3) 0.0354(8) Uani 1 1 d . . . H1_2 H 0.1888 0.1059 -0.0676 0.042 Uiso 1 1 calc R . . C2_2 C 0.2831(3) 0.2271(4) -0.0160(4) 0.0389(9) Uani 1 1 d . . . H2_2 H 0.2712 0.2301 -0.0831 0.047 Uiso 1 1 calc R . . C3_2 C 0.3053(2) 0.3243(3) 0.0529(3) 0.0327(8) Uani 1 1 d . . . H3_2 H 0.3162 0.3229 0.1203 0.039 Uiso 1 1 calc R . . C4_2 C 0.2314(2) 0.3635(3) 0.0126(3) 0.0289(7) Uani 1 1 d . . . H4_2 H 0.2239 0.3703 -0.0520 0.035 Uiso 1 1 calc R . . C5_2 C 0.1501(3) 0.2995(3) -0.0011(3) 0.0342(8) Uani 1 1 d . . . H5_2 H 0.1546 0.3008 0.0649 0.041 Uiso 1 1 calc R . . C6_2 C 0.0730(3) 0.3271(4) -0.0565(4) 0.0431(10) Uani 1 1 d . . . H6A_2 H 0.0230 0.2822 -0.0678 0.052 Uiso 1 1 calc R . . H6B_2 H 0.0756 0.3866 -0.0160 0.052 Uiso 1 1 calc R . . O2_2 O 0.3505(2) 0.1864(3) 0.0148(3) 0.0509(9) Uani 1 1 d . . . O3_2 O 0.3785(2) 0.3814(3) 0.0574(3) 0.0450(8) Uani 1 1 d . . . O4_2 O 0.2513(2) 0.4521(2) 0.0833(2) 0.0339(6) Uani 1 1 d . . . O5_2 O 0.1361(2) 0.2065(3) -0.0589(3) 0.0392(7) Uani 1 1 d . . . O6_2 O 0.0668(2) 0.3327(3) -0.1508(3) 0.0544(9) Uani 1 1 d . . . C1_3 C 0.2367(3) 0.5257(3) 0.0450(3) 0.0329(8) Uani 1 1 d . . . H1_3 H 0.2180 0.5034 -0.0275 0.039 Uiso 1 1 calc R . . C2_3 C 0.3194(3) 0.6039(3) 0.0945(3) 0.0314(8) Uani 1 1 d . . . H2_3 H 0.3102 0.6520 0.0632 0.038 Uiso 1 1 calc R . . C3_3 C 0.3464(2) 0.6460(3) 0.2061(3) 0.0295(7) Uani 1 1 d . . . H3_3 H 0.3575 0.5991 0.2388 0.035 Uiso 1 1 calc R . . C4_3 C 0.2755(2) 0.6794(3) 0.2184(3) 0.0301(8) Uani 1 1 d . . . H4_3 H 0.2656 0.7283 0.1885 0.036 Uiso 1 1 calc R . . C5_3 C 0.1954(2) 0.5977(3) 0.1676(3) 0.0359(9) Uani 1 1 d . . . H5_3 H 0.2051 0.5505 0.2001 0.043 Uiso 1 1 calc R . . C6_3 C 0.1201(3) 0.6271(5) 0.1716(4) 0.0531(13) Uani 1 1 d . . . H6A_3 H 0.0704 0.5742 0.1361 0.064 Uiso 1 1 calc R . . H6B_3 H 0.1302 0.6495 0.2407 0.064 Uiso 1 1 calc R . . O2_3 O 0.3821(2) 0.5687(3) 0.0778(3) 0.0403(7) Uani 1 1 d . . . O3_3 O 0.4208(2) 0.7222(3) 0.2505(3) 0.0420(7) Uani 1 1 d . . . O4_3 O 0.29909(19) 0.7138(2) 0.3238(2) 0.0289(5) Uani 1 1 d . . . O5_3 O 0.1738(2) 0.5589(3) 0.0634(2) 0.0384(7) Uani 1 1 d . . . O6_3 O 0.1062(3) 0.6958(5) 0.1288(4) 0.0771(15) Uani 1 1 d . . . C1_4 C 0.2989(3) 0.8055(3) 0.3634(3) 0.0305(8) Uani 1 1 d . . . H1_4 H 0.2941 0.8367 0.3136 0.037 Uiso 1 1 calc R . . C2_4 C 0.3832(3) 0.8544(3) 0.4563(3) 0.0299(8) Uani 1 1 d . . . H2_4 H 0.3839 0.9180 0.4847 0.036 Uiso 1 1 calc R . . C3_4 C 0.3914(2) 0.8061(3) 0.5332(3) 0.0300(7) Uani 1 1 d . . . H3_4 H 0.3921 0.7426 0.5068 0.036 Uiso 1 1 calc R . . C4_4 C 0.3169(2) 0.8056(3) 0.5569(3) 0.0279(7) Uani 1 1 d . . . H4_4 H 0.3219 0.8685 0.5939 0.034 Uiso 1 1 calc R . . C5_4 C 0.2324(2) 0.7665(3) 0.4622(3) 0.0325(8) Uani 1 1 d . . . H5_4 H 0.2218 0.6997 0.4340 0.039 Uiso 1 1 calc R . . C6_4 C 0.1602(3) 0.7844(4) 0.4838(4) 0.0399(9) Uani 1 1 d . . . H6A_4 H 0.1082 0.7601 0.4218 0.048 Uiso 1 1 calc R . . H6B_4 H 0.1544 0.7518 0.5286 0.048 Uiso 1 1 calc R . . O2_4 O 0.4511(2) 0.8569(3) 0.4300(3) 0.0379(6) Uani 1 1 d . . . O3_4 O 0.4673(2) 0.8551(3) 0.6230(3) 0.0456(8) Uani 1 1 d . . . O4_4 O 0.3207(2) 0.7478(2) 0.6187(2) 0.0326(6) Uani 1 1 d . . . O5_4 O 0.23167(19) 0.8089(3) 0.3880(2) 0.0349(6) Uani 1 1 d . . . O6_4 O 0.1726(3) 0.8812(3) 0.5285(3) 0.0529(9) Uani 1 1 d . . . C1_5 C 0.3146(3) 0.7817(3) 0.7087(3) 0.0338(8) Uani 1 1 d . . . H1_5 H 0.3128 0.8459 0.7191 0.041 Uiso 1 1 calc R . . C2_5 C 0.3928(3) 0.7782(3) 0.7954(3) 0.0350(8) Uani 1 1 d . . . H2_5 H 0.3896 0.8035 0.8580 0.042 Uiso 1 1 calc R . . C3_5 C 0.3942(3) 0.6794(3) 0.7826(3) 0.0298(7) Uani 1 1 d . . . H3_5 H 0.3987 0.6534 0.7210 0.036 Uiso 1 1 calc R . . C4_5 C 0.3134(3) 0.6237(3) 0.7759(3) 0.0296(7) Uani 1 1 d . . . H4_5 H 0.3105 0.6461 0.8392 0.036 Uiso 1 1 calc R . . C5_5 C 0.2373(3) 0.6328(4) 0.6896(4) 0.0380(9) Uani 1 1 d . . . H5_5 H 0.2378 0.6050 0.6258 0.046 Uiso 1 1 calc R . . C6_5 C 0.1543(3) 0.5859(5) 0.6863(5) 0.0550(13) Uani 1 1 d . . . H6A_5 H 0.1506 0.5216 0.6803 0.066 Uiso 1 1 calc R . . H6B_5 H 0.1524 0.6156 0.7479 0.066 Uiso 1 1 calc R . . O2_5 O 0.4671(2) 0.8329(3) 0.8012(3) 0.0471(8) Uani 1 1 d . . . O3_5 O 0.4651(2) 0.6753(3) 0.8671(3) 0.0414(7) Uani 1 1 d . . . O4_5 O 0.3139(2) 0.5291(2) 0.7558(2) 0.0293(5) Uani 1 1 d . . . O5_5 O 0.2409(2) 0.7281(3) 0.7037(3) 0.0407(7) Uani 1 1 d . . . O6_5 O 0.0840(3) 0.5918(4) 0.6020(5) 0.0784(15) Uani 1 1 d . . . C1_6 C 0.3045(3) 0.4844(3) 0.8236(3) 0.0297(7) Uani 1 1 d . . . H1_6 H 0.3092 0.5305 0.8824 0.036 Uiso 1 1 calc R . . C2_6 C 0.3753(2) 0.4396(3) 0.8560(3) 0.0283(7) Uani 1 1 d . . . H2_6 H 0.3688 0.4088 0.9026 0.034 Uiso 1 1 calc R . . C3_6 C 0.3683(2) 0.3675(3) 0.7667(3) 0.0277(7) Uani 1 1 d . . . H3_6 H 0.3745 0.3971 0.7191 0.033 Uiso 1 1 calc R . . C4_6 C 0.2818(2) 0.2970(3) 0.7164(3) 0.0272(7) Uani 1 1 d . . . H4_6 H 0.2776 0.2625 0.7611 0.033 Uiso 1 1 calc R . . C5_6 C 0.2114(2) 0.3439(3) 0.6907(3) 0.0293(7) Uani 1 1 d . . . H5_6 H 0.2100 0.3698 0.6378 0.035 Uiso 1 1 calc R . . C6_6 C 0.1256(3) 0.2772(4) 0.6564(4) 0.0422(10) Uani 1 1 d . . . H6A_6 H 0.0836 0.3107 0.6451 0.051 Uiso 1 1 calc R . . H6B_6 H 0.1104 0.2307 0.5932 0.051 Uiso 1 1 calc R . . O2_6 O 0.4554(2) 0.5080(2) 0.9076(3) 0.0388(7) Uani 1 1 d . . . O3_6 O 0.4337(2) 0.3244(3) 0.7989(3) 0.0446(8) Uani 1 1 d . . . O4_6 O 0.2735(2) 0.2349(2) 0.6261(2) 0.0320(6) Uani 1 1 d . . . O5_6 O 0.2253(2) 0.4168(2) 0.7779(3) 0.0336(6) Uani 1 1 d . . . O6_6 O 0.1245(3) 0.2330(3) 0.7271(4) 0.0575(10) Uani 1 1 d . . . C1_7 C 0.2534(3) 0.1391(3) 0.6118(3) 0.0342(8) Uani 1 1 d . . . H1_7 H 0.2536 0.1303 0.6730 0.041 Uiso 1 1 calc R . . C2_7 C 0.3203(3) 0.1010(3) 0.5939(3) 0.0348(8) Uani 1 1 d . . . H2_7 H 0.3083 0.0356 0.5887 0.042 Uiso 1 1 calc R . . C3_7 C 0.3189(2) 0.1093(3) 0.4973(3) 0.0318(8) Uani 1 1 d . . . H3_7 H 0.3310 0.1745 0.5018 0.038 Uiso 1 1 calc R . . C4_7 C 0.2312(3) 0.0561(3) 0.4119(3) 0.0306(8) Uani 1 1 d . . . H4_7 H 0.2204 -0.0098 0.4041 0.037 Uiso 1 1 calc R . . C5_7 C 0.1651(3) 0.0932(3) 0.4351(3) 0.0367(9) Uani 1 1 d . . . H5_7 H 0.1710 0.1566 0.4333 0.044 Uiso 1 1 calc R . . C6_7 C 0.0759(3) 0.0330(4) 0.3621(4) 0.0516(12) Uani 1 1 d . . . H6A_7 H 0.0357 0.0613 0.3757 0.062 Uiso 1 1 calc R . . H6B_7 H 0.0660 0.0283 0.2942 0.062 Uiso 1 1 calc R . . O2_7 O 0.4010(2) 0.1497(3) 0.6755(3) 0.0466(8) Uani 1 1 d . . . O3_7 O 0.3790(2) 0.0712(3) 0.4772(3) 0.0461(8) Uani 1 1 d . . . O4_7 O 0.2286(2) 0.0701(2) 0.3218(3) 0.0351(6) Uani 1 1 d . . . O5_7 O 0.1734(2) 0.0912(3) 0.5314(3) 0.0405(7) Uani 1 1 d . . . O6_7 O 0.0633(3) -0.0577(3) 0.3712(4) 0.0604(10) Uani 1 1 d . . . C1_8 C 0.7285(3) 0.2748(3) 0.8579(3) 0.0341(8) Uani 1 1 d . . . H1_8 H 0.7294 0.2145 0.8671 0.041 Uiso 1 1 calc R . . C2_8 C 0.6616(3) 0.3058(3) 0.8820(3) 0.0344(8) Uani 1 1 d . . . H2_8 H 0.6745 0.3090 0.9511 0.041 Uiso 1 1 calc R . . C3_8 C 0.6615(2) 0.4011(3) 0.8730(3) 0.0316(8) Uani 1 1 d . . . H3_8 H 0.6484 0.3991 0.8042 0.038 Uiso 1 1 calc R . . C4_8 C 0.7488(3) 0.4674(3) 0.9450(3) 0.0302(8) Uani 1 1 d . . . H4_8 H 0.7601 0.4729 1.0142 0.036 Uiso 1 1 calc R . . C5_8 C 0.8159(3) 0.4318(3) 0.9222(4) 0.0364(9) Uani 1 1 d . . . H5_8 H 0.8091 0.4347 0.8566 0.044 Uiso 1 1 calc R . . C6_8 C 0.9047(3) 0.4850(4) 1.0004(5) 0.0496(12) Uani 1 1 d . . . H6A_8 H 0.9442 0.4606 0.9810 0.060 Uiso 1 1 calc R . . H6B_8 H 0.9147 0.5492 1.0036 0.060 Uiso 1 1 calc R . . O2_8 O 0.5809(2) 0.2409(3) 0.8164(3) 0.0452(8) Uani 1 1 d . . . O3_8 O 0.6019(2) 0.4335(3) 0.9002(3) 0.0426(7) Uani 1 1 d . . . O4_8 O 0.7497(2) 0.5558(2) 0.9310(2) 0.0328(6) Uani 1 1 d . . . O5_8 O 0.8085(2) 0.3379(3) 0.9223(3) 0.0413(7) Uani 1 1 d . . . O6_8 O 0.9194(3) 0.4795(3) 1.0969(3) 0.0614(11) Uani 1 1 d . . . C1_9 C 0.7787(3) 0.6341(3) 1.0170(3) 0.0341(8) Uani 1 1 d . . . H1_9 H 0.7899 0.6138 1.0756 0.041 Uiso 1 1 calc R . . C2_9 C 0.7098(3) 0.6827(3) 1.0031(3) 0.0354(8) Uani 1 1 d . . . H2_9 H 0.7301 0.7360 1.0636 0.043 Uiso 1 1 calc R . . C3_9 C 0.6938(3) 0.7186(3) 0.9150(4) 0.0344(8) Uani 1 1 d . . . H3_9 H 0.6729 0.6667 0.8531 0.041 Uiso 1 1 calc R . . C4_9 C 0.7761(3) 0.7824(3) 0.9337(3) 0.0334(8) Uani 1 1 d . . . H4_9 H 0.7936 0.8379 0.9910 0.040 Uiso 1 1 calc R . . C5_9 C 0.8455(3) 0.7337(4) 0.9534(4) 0.0394(10) Uani 1 1 d . . . H5_9 H 0.8311 0.6838 0.8921 0.047 Uiso 1 1 calc R . . C6_9 C 0.9306(3) 0.7985(5) 0.9860(6) 0.0632(17) Uani 1 1 d . . . H6A_9 H 0.9730 0.7654 0.9992 0.076 Uiso 1 1 calc R . . H6B_9 H 0.9296 0.8235 0.9333 0.076 Uiso 1 1 calc R . . O2_9 O 0.6355(2) 0.6230(3) 0.9921(3) 0.0443(7) Uani 1 1 d . . . O3_9 O 0.6331(2) 0.7690(3) 0.9065(3) 0.0490(8) Uani 1 1 d . . . O4_9 O 0.7624(2) 0.8072(2) 0.8462(2) 0.0347(6) Uani 1 1 d . . . O5_9 O 0.8534(2) 0.6951(3) 1.0327(3) 0.0418(7) Uani 1 1 d . . . O6_9 O 0.9510(3) 0.8725(4) 1.0757(5) 0.0837(17) Uani 1 1 d . . . C1_10 C 0.7837(3) 0.9023(3) 0.8553(3) 0.0339(8) Uani 1 1 d . . . H1_10 H 0.7976 0.9399 0.9233 0.041 Uiso 1 1 calc R . . C2_10 C 0.7063(3) 0.9189(3) 0.7807(3) 0.0344(8) Uani 1 1 d . . . H2_10 H 0.7197 0.9838 0.7844 0.041 Uiso 1 1 calc R . . C3_10 C 0.6846(2) 0.8584(3) 0.6761(3) 0.0324(8) Uani 1 1 d . . . H3_10 H 0.6704 0.7931 0.6708 0.039 Uiso 1 1 calc R . . C4_10 C 0.7602(2) 0.8824(3) 0.6556(3) 0.0293(7) Uani 1 1 d . . . H4_10 H 0.7692 0.9449 0.6512 0.035 Uiso 1 1 calc R . . C5_10 C 0.8409(3) 0.8754(3) 0.7382(3) 0.0332(8) Uani 1 1 d . . . H5_10 H 0.8349 0.8104 0.7334 0.040 Uiso 1 1 calc R . . C6_10 C 0.9200(3) 0.9136(4) 0.7300(4) 0.0407(9) Uani 1 1 d . . . H6A_10 H 0.9690 0.9125 0.7865 0.049 Uiso 1 1 calc R . . H6B_10 H 0.9180 0.8752 0.6691 0.049 Uiso 1 1 calc R . . O2_10 O 0.6375(2) 0.8993(3) 0.8035(3) 0.0452(7) Uani 1 1 d . . . O3_10 O 0.6156(2) 0.8763(3) 0.6031(3) 0.0460(8) Uani 1 1 d . . . O4_10 O 0.7410(2) 0.8167(2) 0.5617(3) 0.0364(6) Uani 1 1 d . . . O5_10 O 0.8528(2) 0.9263(2) 0.8354(3) 0.0365(6) Uani 1 1 d . . . O6_10 O 0.9267(3) 1.0054(3) 0.7285(4) 0.0577(10) Uani 1 1 d . . . C1_11 C 0.7565(3) 0.8501(3) 0.4908(4) 0.0361(9) Uani 1 1 d . . . H1_11 H 0.7755 0.9178 0.5168 0.043 Uiso 1 1 calc R . . C2_11 C 0.6748(3) 0.8192(3) 0.3935(3) 0.0374(9) Uani 1 1 d . . . H2_11 H 0.6855 0.8466 0.3467 0.045 Uiso 1 1 calc R . . C3_11 C 0.6469(3) 0.7146(3) 0.3463(3) 0.0319(8) Uani 1 1 d . . . H3_11 H 0.6352 0.6856 0.3916 0.038 Uiso 1 1 calc R . . C4_11 C 0.7184(3) 0.6867(3) 0.3300(3) 0.0342(8) Uani 1 1 d . . . H4_11 H 0.7295 0.7143 0.2834 0.041 Uiso 1 1 calc R . . C5_11 C 0.7979(3) 0.7189(4) 0.4309(4) 0.0442(11) Uani 1 1 d . . . H5_11 H 0.7861 0.6905 0.4765 0.053 Uiso 1 1 calc R . . C6_11 C 0.8737(4) 0.6960(6) 0.4216(7) 0.080(3) Uani 1 1 d . . . H6A_11 H 0.9231 0.7230 0.4861 0.096 Uiso 1 1 calc R . . H6B_11 H 0.8639 0.6295 0.4012 0.096 Uiso 1 1 calc R . . O6_11 O 0.8883(4) 0.7309(5) 0.3494(7) 0.104(2) Uani 1 1 d . . . O2_11 O 0.6109(2) 0.8515(3) 0.4117(3) 0.0426(7) Uani 1 1 d . . . O3_11 O 0.5728(2) 0.6881(3) 0.2537(3) 0.0450(8) Uani 1 1 d . . . O4_11 O 0.6932(2) 0.5877(2) 0.2887(2) 0.0307(6) Uani 1 1 d . . . O5_11 O 0.8196(2) 0.8175(3) 0.4727(3) 0.0468(8) Uani 1 1 d . . . C1_12 C 0.6930(3) 0.5495(3) 0.1960(3) 0.0307(8) Uani 1 1 d . . . H1_12 H 0.6992 0.5984 0.1668 0.037 Uiso 1 1 calc R . . C2_12 C 0.6082(3) 0.4767(3) 0.1264(3) 0.0314(8) Uani 1 1 d . . . H2_12 H 0.6073 0.4496 0.0616 0.038 Uiso 1 1 calc R . . C3_12 C 0.5989(3) 0.4013(3) 0.1721(3) 0.0327(8) Uani 1 1 d . . . H3_12 H 0.5977 0.4269 0.2360 0.039 Uiso 1 1 calc R . . C4_12 C 0.6726(2) 0.3608(3) 0.1889(3) 0.0301(8) Uani 1 1 d . . . H4_12 H 0.6688 0.3279 0.1240 0.036 Uiso 1 1 calc R . . C5_12 C 0.7570(3) 0.4358(3) 0.2502(4) 0.0357(9) Uani 1 1 d . . . H5_12 H 0.7645 0.4616 0.3187 0.043 Uiso 1 1 calc R . . C6_12 C 0.8312(3) 0.3991(4) 0.2539(5) 0.0577(15) Uani 1 1 d . . . H6A_12 H 0.8829 0.4497 0.2905 0.069 Uiso 1 1 calc R . . H6B_12 H 0.8359 0.3545 0.2894 0.069 Uiso 1 1 calc R . . O2_12 O 0.5416(2) 0.5189(3) 0.1114(3) 0.0396(7) Uani 1 1 d . . . O3_12 O 0.5231(2) 0.3288(3) 0.1049(3) 0.0489(8) Uani 1 1 d . . . O4_12 O 0.6653(2) 0.2965(2) 0.2408(3) 0.0359(6) Uani 1 1 d . . . O5_12 O 0.7593(2) 0.5088(2) 0.2071(3) 0.0364(6) Uani 1 1 d . . . O6_12 O 0.8214(4) 0.3568(4) 0.1565(6) 0.0804(16) Uani 1 1 d . . . C1_13 C 0.6747(3) 0.2088(4) 0.2064(4) 0.0396(9) Uani 1 1 d . . . H1_13 H 0.6777 0.2019 0.1430 0.048 Uiso 1 1 calc R . . C2_13 C 0.5964(4) 0.1363(4) 0.1875(4) 0.0451(10) Uani 1 1 d . . . H2_13 H 0.6014 0.0750 0.1603 0.054 Uiso 1 1 calc R . . C3_13 C 0.5926(3) 0.1428(3) 0.2859(3) 0.0383(9) Uani 1 1 d . . . H3_13 H 0.5848 0.2025 0.3126 0.046 Uiso 1 1 calc R . . C4_13 C 0.6755(3) 0.1340(3) 0.3614(3) 0.0355(8) Uani 1 1 d . . . H4_13 H 0.6809 0.0720 0.3388 0.043 Uiso 1 1 calc R . . C5_13 C 0.7514(3) 0.2078(4) 0.3733(4) 0.0446(10) Uani 1 1 d . . . H5_13 H 0.7472 0.2694 0.4007 0.053 Uiso 1 1 calc R . . C6_13 C 0.8352(4) 0.1993(7) 0.4402(6) 0.0708(19) Uani 1 1 d . . . H6A_13 H 0.8358 0.1956 0.5026 0.085 Uiso 1 1 calc R . . H6B_13 H 0.8444 0.1434 0.4080 0.085 Uiso 1 1 calc R . . O2_13 O 0.5223(3) 0.1471(3) 0.1156(3) 0.0556(9) Uani 1 1 d . . . O3_13 O 0.5226(3) 0.0700(3) 0.2675(3) 0.0537(9) Uani 1 1 d . . . O4_13 O 0.6723(2) 0.1501(2) 0.4545(2) 0.0328(6) Uani 1 1 d . . . O5_13 O 0.7489(3) 0.1977(3) 0.2759(3) 0.0491(8) Uani 1 1 d . . . O6_13 O 0.9026(4) 0.2797(8) 0.4608(7) 0.126(3) Uani 1 1 d . . . C1_14 C 0.6793(3) 0.0794(3) 0.4983(3) 0.0298(7) Uani 1 1 d . . . H1_14 H 0.6746 0.0231 0.4494 0.036 Uiso 1 1 calc R . . C2_14 C 0.6065(3) 0.0615(3) 0.5253(3) 0.0310(8) Uani 1 1 d . . . H2_14 H 0.6106 0.0124 0.5557 0.037 Uiso 1 1 calc R . . C3_14 C 0.6128(3) 0.1478(3) 0.6001(3) 0.0324(8) Uani 1 1 d . . . H3_14 H 0.6078 0.1971 0.5700 0.039 Uiso 1 1 calc R . . C4_14 C 0.6988(2) 0.1771(3) 0.6916(3) 0.0279(7) Uani 1 1 d . . . H4_14 H 0.7015 0.1317 0.7269 0.034 Uiso 1 1 calc R . . C5_14 C 0.7706(3) 0.1870(3) 0.6614(3) 0.0315(8) Uani 1 1 d . . . H5_14 H 0.7725 0.2391 0.6357 0.038 Uiso 1 1 calc R . . C6_14 C 0.8562(3) 0.2037(4) 0.7493(4) 0.0413(10) Uani 1 1 d . . . H6A_14 H 0.8988 0.2052 0.7257 0.050 Uiso 1 1 calc R . . H6B_14 H 0.8707 0.2633 0.7986 0.050 Uiso 1 1 calc R . . O2_14 O 0.5280(2) 0.0319(3) 0.4369(3) 0.0394(7) Uani 1 1 d . . . O3_14 O 0.5468(2) 0.1301(3) 0.6282(3) 0.0484(8) Uani 1 1 d . . . O4_14 O 0.7072(2) 0.2651(2) 0.7560(2) 0.0322(6) Uani 1 1 d . . . O5_14 O 0.7572(2) 0.1045(2) 0.5845(2) 0.0339(6) Uani 1 1 d . . . O6_14 O 0.8563(2) 0.1342(3) 0.7955(3) 0.0488(8) Uani 1 1 d . . . O_15 O 0.0233(3) 0.7871(4) 0.2195(4) 0.0839(16) Uani 1 1 d . . . O_16 O 0.9687(4) 0.6286(5) 0.2620(5) 0.098(2) Uani 1 1 d . . . O_17 O 1.0484(4) 1.0467(4) 0.6682(7) 0.100(2) Uani 1 1 d . . . O_18 O 0.9003(5) 0.1700(6) 0.9918(4) 0.098(2) Uani 1 1 d . . . O_19 O 0.7880(5) 0.1734(5) 0.0657(6) 0.1034(19) Uani 1 1 d . . . OA_20 O 0.4615(5) 0.0238(5) 0.7528(6) 0.0518(17) Uiso 0.50 1 d P . . OB_20 O 0.4872(12) 0.0229(12) 0.7356(14) 0.109(5) Uiso 0.50 1 d P . . O_21 O 0.5067(6) 0.1982(6) 0.9279(5) 0.113(3) Uani 1 1 d . . . O_22 O 0.1679(6) 0.9480(6) 0.7067(6) 0.111(2) Uani 1 1 d . . . OA_23 O 0.4828(12) 0.7100(12) 0.0591(12) 0.101(4) Uiso 0.50 1 d P . . OB_23 O 0.4496(9) 0.7247(9) 0.0469(10) 0.083(3) Uiso 0.50 1 d P . . O_24 O 0.0050(7) 0.3484(8) 0.1248(7) 0.131(3) Uani 1 1 d . . . O_25 O 0.9461(5) 0.4560(9) 0.5891(10) 0.143(3) Uani 1 1 d . . . O_26 O 0.0765(7) 0.5497(8) 0.4042(8) 0.135(3) Uani 1 1 d . . . O_27 O 0.0635(9) 0.7662(9) 0.6827(14) 0.175(6) Uani 1 1 d . . . O_28 O 0.9541(6) 0.7016(9) 0.7635(9) 0.139(3) Uani 1 1 d . . . O_29 O 0.5481(7) 0.8905(7) 0.2312(7) 0.139(3) Uani 1 1 d . . . O_30 O 0.0774(8) 0.6686(10) 0.9280(8) 0.146(4) Uani 1 1 d . . . O_31 O 0.3754(10) 0.8589(8) 0.1493(13) 0.166(5) Uani 1 1 d . . . OA_32 O 0.5730(12) 0.9222(13) 0.0043(14) 0.115(4) Uiso 0.50 1 d P . . OB_32 O 0.532(3) 0.955(3) -0.016(3) 0.204(12) Uiso 0.50 1 d P . . O_33 O 0.9525(10) 0.9409(12) 0.4504(15) 0.218(8) Uani 1 1 d . . . OA_34 O 0.3252(17) 0.081(2) 0.830(2) 0.153(8) Uiso 0.50 1 d P . . OB_34 O 0.3400(13) 0.0392(18) 0.8482(16) 0.125(5) Uiso 0.50 1 d P . . O_35 O 0.4234(11) 0.9587(13) 0.0208(14) 0.119(5) Uiso 0.50 1 d P . . O_36 O 0.6258(9) 0.0585(11) 0.9258(10) 0.173(5) Uani 1 1 d . . . O_37 O 0.0346(12) 0.4854(14) 0.8071(15) 0.123(5) Uiso 0.50 1 d P . . O1_38 O 0.5746(10) 0.3620(10) 0.3935(14) 0.30(3) Uiso 0.40 1 d PGU A 5 O2_38 O 0.4499(12) 0.2828(12) 0.2692(16) 0.148(9) Uiso 0.40 1 d PGU A 5 C2_38 C 0.4931(10) 0.3564(10) 0.3323(13) 0.183(17) Uiso 0.40 1 d PGU A 5 C3_38 C 0.4662(9) 0.4392(11) 0.3483(12) 0.121(9) Uiso 0.40 1 d PGU A 5 H3_38 H 0.4113 0.4375 0.3079 0.146 Uiso 0.40 1 calc PR A 5 C4_38 C 0.5200(9) 0.5189(10) 0.4213(12) 0.122(9) Uiso 0.40 1 d PGU A 5 C5_38 C 0.6637(10) 0.6020(11) 0.5612(13) 0.164(14) Uiso 0.40 1 d PGU A 5 H5_38 H 0.6484 0.6562 0.5741 0.196 Uiso 0.40 1 calc PR A 5 C6_38 C 0.7443(10) 0.6005(14) 0.6181(14) 0.23(2) Uiso 0.40 1 d PGU A 5 H6_38 H 0.7832 0.6535 0.6694 0.278 Uiso 0.40 1 calc PR A 5 C7_38 C 0.7676(9) 0.5199(15) 0.5991(15) 0.17(2) Uiso 0.40 1 d PGU A 5 C8_38 C 0.7110(10) 0.4403(14) 0.5241(15) 0.151(12) Uiso 0.40 1 d PGU A 5 H8_38 H 0.7268 0.3865 0.5116 0.181 Uiso 0.40 1 calc PR A 5 C9_38 C 0.6293(9) 0.4427(11) 0.4674(12) 0.168(14) Uiso 0.40 1 d PGU A 5 C10_38 C 0.6045(9) 0.5226(10) 0.4840(11) 0.123(9) Uiso 0.40 1 d PGU A 5 OH_38 O 0.8518(10) 0.520(2) 0.6584(19) 0.192(14) Uiso 0.40 1 d PGU A 5 C11_38 C 0.4900(12) 0.6059(12) 0.4369(17) 0.110(8) Uiso 0.40 1 d PGU A 5 H11A_38 H 0.5354 0.6560 0.4912 0.166 Uiso 0.40 1 calc PR A 5 H11B_38 H 0.4434 0.5939 0.4525 0.166 Uiso 0.40 1 calc PR A 5 H11C_38 H 0.4724 0.6222 0.3768 0.166 Uiso 0.40 1 calc PR A 5 O1_39 O 0.4103(12) 0.5680(12) 0.5841(15) 0.213(17) Uiso 0.40 1 d PGU B 6 O2_39 O 0.5355(14) 0.6380(17) 0.7114(19) 0.185(12) Uiso 0.40 1 d PGU B 6 C2_39 C 0.4880(11) 0.5659(15) 0.6485(14) 0.156(13) Uiso 0.40 1 d PGU B 6 C3_39 C 0.5063(12) 0.4777(17) 0.6352(16) 0.121(9) Uiso 0.40 1 d PGU B 6 H3_39 H 0.5586 0.4741 0.6778 0.145 Uiso 0.40 1 calc PR B 6 C4_39 C 0.4485(14) 0.4003(15) 0.5617(18) 0.184(16) Uiso 0.40 1 d PGU B 6 C5_39 C 0.3049(15) 0.3281(13) 0.4183(19) 0.22(2) Uiso 0.40 1 d PGU B 6 H5_39 H 0.3142 0.2703 0.4081 0.265 Uiso 0.40 1 calc PR B 6 C6_39 C 0.2289(14) 0.3379(16) 0.3571(17) 0.21(2) Uiso 0.40 1 d PGU B 6 H6_39 H 0.1872 0.2867 0.3059 0.253 Uiso 0.40 1 calc PR B 6 C7_39 C 0.2146(11) 0.4240(18) 0.3717(15) 0.118(14) Uiso 0.40 1 d PGU B 6 C8_39 C 0.2751(11) 0.5009(15) 0.4474(15) 0.147(12) Uiso 0.40 1 d PGU B 6 H8_39 H 0.2653 0.5585 0.4570 0.176 Uiso 0.40 1 calc PR B 6 C9_39 C 0.3516(10) 0.4900(12) 0.5093(11) 0.116(8) Uiso 0.40 1 d PGU B 6 C10_39 C 0.3681(12) 0.4048(12) 0.4957(14) 0.153(12) Uiso 0.40 1 d PGU B 6 OH_39 O 0.1357(13) 0.433(2) 0.3071(19) 0.23(2) Uiso 0.40 1 d PGU B 6 C11_39 C 0.469(2) 0.3075(17) 0.549(3) 0.33(5) Uiso 0.40 1 d PGU B 6 H11A_39 H 0.4221 0.2602 0.4940 0.498 Uiso 0.40 1 calc PR B 6 H11B_39 H 0.4818 0.2922 0.6093 0.498 Uiso 0.40 1 calc PR B 6 H11C_39 H 0.5176 0.3124 0.5359 0.498 Uiso 0.40 1 calc PR B 6 O1_40 O 0.6100(3) 0.6243(3) 0.6392(5) 0.052(2) Uiso 0.35 1 d PGU C 1 O2_40 O 0.5056(5) 0.6666(5) 0.6589(7) 0.080(4) Uiso 0.35 1 d PGU C 1 C2_40 C 0.5351(3) 0.6038(4) 0.6442(5) 0.055(3) Uiso 0.35 1 d PGU C 1 C3_40 C 0.4984(3) 0.5088(4) 0.6316(5) 0.045(3) Uiso 0.35 1 d PGU C 1 H3_40 H 0.4476 0.4926 0.6346 0.053 Uiso 0.35 1 calc PR C 1 C4_40 C 0.5369(3) 0.4430(3) 0.6155(4) 0.039(2) Uiso 0.35 1 d PGU C 1 C5_40 C 0.6585(4) 0.4027(4) 0.5941(6) 0.069(4) Uiso 0.35 1 d PGU C 1 H5_40 H 0.6364 0.3410 0.5849 0.083 Uiso 0.35 1 calc PR C 1 C6_40 C 0.7338(4) 0.4308(5) 0.5911(7) 0.068(4) Uiso 0.35 1 d PGU C 1 H6_40 H 0.7623 0.3879 0.5797 0.082 Uiso 0.35 1 calc PR C 1 C7_40 C 0.7673(4) 0.5227(5) 0.6050(7) 0.059(5) Uiso 0.35 1 d PGU C 1 C8_40 C 0.7260(3) 0.5875(4) 0.6212(6) 0.057(3) Uiso 0.35 1 d PGU C 1 H8_40 H 0.7487 0.6491 0.6304 0.068 Uiso 0.35 1 calc PR C 1 C9_40 C 0.6494(3) 0.5581(3) 0.6232(4) 0.041(2) Uiso 0.35 1 d PGU C 1 C10_40 C 0.6149(3) 0.4665(3) 0.6108(4) 0.037(2) Uiso 0.35 1 d PGU C 1 OH_40 O 0.8458(4) 0.5507(7) 0.6023(9) 0.096(6) Uiso 0.35 1 d PGU C 1 C11_40 C 0.4966(4) 0.3425(4) 0.6025(7) 0.042(3) Uiso 0.35 1 d PGU C 1 H11A_40 H 0.5316 0.3050 0.5918 0.063 Uiso 0.35 1 calc PR C 1 H11B_40 H 0.4418 0.3196 0.5458 0.063 Uiso 0.35 1 calc PR C 1 H11C_40 H 0.4912 0.3403 0.6617 0.063 Uiso 0.35 1 calc PR C 1 O1_41 O 0.3585(5) 0.2811(5) 0.3466(8) 0.095(5) Uiso 0.35 1 d PGU D 2 O2_41 O 0.4580(7) 0.2199(7) 0.3382(11) 0.096(5) Uiso 0.35 1 d PGU D 2 C2_41 C 0.4354(6) 0.2889(6) 0.3470(8) 0.085(6) Uiso 0.35 1 d PGU D 2 C3_41 C 0.4829(5) 0.3791(7) 0.3581(9) 0.104(8) Uiso 0.35 1 d PGU D 2 H3_41 H 0.5354 0.3866 0.3587 0.125 Uiso 0.35 1 calc PR D 2 C4_41 C 0.4518(5) 0.4526(6) 0.3678(10) 0.083(6) Uiso 0.35 1 d PGU D 2 C5_41 C 0.3348(6) 0.5147(5) 0.3764(10) 0.098(7) Uiso 0.35 1 d PGU D 2 H5_41 H 0.3632 0.5733 0.3829 0.117 Uiso 0.35 1 calc PR D 2 C6_41 C 0.2571(6) 0.4996(6) 0.3758(9) 0.095(7) Uiso 0.35 1 d PGU D 2 H6_41 H 0.2331 0.5480 0.3816 0.113 Uiso 0.35 1 calc PR D 2 C7_41 C 0.2146(5) 0.4125(7) 0.3666(8) 0.071(8) Uiso 0.35 1 d PGU D 2 C8_41 C 0.2484(5) 0.3394(6) 0.3569(8) 0.087(6) Uiso 0.35 1 d PGU D 2 H8_41 H 0.2197 0.2810 0.3507 0.105 Uiso 0.35 1 calc PR D 2 C9_41 C 0.3269(4) 0.3555(5) 0.3568(6) 0.062(4) Uiso 0.35 1 d PGU D 2 C10_41 C 0.3714(5) 0.4424(5) 0.3673(7) 0.066(4) Uiso 0.35 1 d PGU D 2 OH_41 O 0.1342(6) 0.3981(9) 0.3669(11) 0.093(4) Uiso 0.35 1 d PGU D 2 C11_41 C 0.5034(7) 0.5477(8) 0.3795(16) 0.113(9) Uiso 0.35 1 d PGU D 2 H11A_41 H 0.4726 0.5919 0.3854 0.170 Uiso 0.35 1 calc PR D 2 H11B_41 H 0.5133 0.5435 0.3219 0.170 Uiso 0.35 1 calc PR D 2 H11C_41 H 0.5564 0.5669 0.4386 0.170 Uiso 0.35 1 calc PR D 2 O1_42 O 0.5717(5) 0.3425(7) 0.3912(6) 0.077(5) Uiso 0.25 1 d PGU E 3 O2_42 O 0.4513(7) 0.2369(9) 0.2881(7) 0.076(5) Uiso 0.25 1 d PGU E 3 C2_42 C 0.4945(5) 0.2902(7) 0.3718(7) 0.079(7) Uiso 0.25 1 d PGU E 3 C3_42 C 0.4712(5) 0.3036(7) 0.4531(8) 0.067(6) Uiso 0.25 1 d PGU E 3 H3_42 H 0.4191 0.2691 0.4422 0.081 Uiso 0.25 1 calc PR E 3 C4_42 C 0.5243(5) 0.3659(7) 0.5448(7) 0.063(5) Uiso 0.25 1 d PGU E 3 C5_42 C 0.6629(6) 0.4847(8) 0.6553(6) 0.077(7) Uiso 0.25 1 d PGU E 3 H5_42 H 0.6504 0.4946 0.7094 0.093 Uiso 0.25 1 calc PR E 3 C6_42 C 0.7389(6) 0.5342(8) 0.6667(7) 0.078(7) Uiso 0.25 1 d PGU E 3 H6_42 H 0.7775 0.5773 0.7284 0.093 Uiso 0.25 1 calc PR E 3 C7_42 C 0.7579(5) 0.5200(7) 0.5863(7) 0.054(6) Uiso 0.25 1 d PGU E 3 C8_42 C 0.7021(5) 0.4560(7) 0.4943(7) 0.076(7) Uiso 0.25 1 d PGU E 3 H8_42 H 0.7151 0.4467 0.4405 0.091 Uiso 0.25 1 calc PR E 3 C9_42 C 0.6256(5) 0.4058(6) 0.4839(6) 0.052(4) Uiso 0.25 1 d PGU E 3 C10_42 C 0.6045(5) 0.4194(6) 0.5628(6) 0.053(4) Uiso 0.25 1 d PGU E 3 OH_42 O 0.8368(6) 0.5725(10) 0.5993(10) 0.059(4) Uiso 0.25 1 d PGU E 3 C11_42 C 0.4982(7) 0.3789(11) 0.6299(9) 0.058(5) Uiso 0.25 1 d PGU E 3 H11A_42 H 0.5425 0.4251 0.6895 0.088 Uiso 0.25 1 calc PR E 3 H11B_42 H 0.4880 0.3216 0.6428 0.088 Uiso 0.25 1 calc PR E 3 H11C_42 H 0.4477 0.3982 0.6107 0.088 Uiso 0.25 1 calc PR E 3 O1_43 O 0.4269(7) 0.5700(9) 0.5793(7) 0.081(6) Uiso 0.25 1 d PGU F 4 O2_43 O 0.5509(9) 0.6732(12) 0.6668(10) 0.122(10) Uiso 0.25 1 d PGU F 4 C2_43 C 0.5024(7) 0.6157(9) 0.5874(8) 0.074(6) Uiso 0.25 1 d PGU F 4 C3_43 C 0.5171(6) 0.5913(9) 0.4997(10) 0.065(5) Uiso 0.25 1 d PGU F 4 H3_43 H 0.5677 0.6211 0.5028 0.078 Uiso 0.25 1 calc PR F 4 C4_43 C 0.4580(7) 0.5255(9) 0.4134(9) 0.059(5) Uiso 0.25 1 d PGU F 4 C5_43 C 0.3160(7) 0.4103(9) 0.3213(8) 0.084(8) Uiso 0.25 1 d PGU F 4 H5_43 H 0.3236 0.3924 0.2639 0.101 Uiso 0.25 1 calc PR F 4 C6_43 C 0.2421(7) 0.3690(10) 0.3209(10) 0.071(6) Uiso 0.25 1 d PGU F 4 H6_43 H 0.2001 0.3232 0.2635 0.085 Uiso 0.25 1 calc PR F 4 C7_43 C 0.2303(7) 0.3956(11) 0.4059(11) 0.083(8) Uiso 0.25 1 d PGU F 4 C8_43 C 0.2920(7) 0.4628(10) 0.4923(10) 0.103(10) Uiso 0.25 1 d PGU F 4 H8_43 H 0.2839 0.4805 0.5492 0.124 Uiso 0.25 1 calc PR F 4 C9_43 C 0.3669(6) 0.5036(7) 0.4920(7) 0.071(6) Uiso 0.25 1 d PGU F 4 C10_43 C 0.3800(6) 0.4792(7) 0.4074(7) 0.063(5) Uiso 0.25 1 d PGU F 4 OH_43 O 0.1530(9) 0.3525(14) 0.4041(15) 0.130(11) Uiso 0.25 1 d PGU F 4 C11_43 C 0.4751(10) 0.5009(14) 0.3215(11) 0.096(10) Uiso 0.25 1 d PGU F 4 H11A_43 H 0.4274 0.4534 0.2670 0.144 Uiso 0.25 1 calc PR F 4 H11B_43 H 0.5242 0.4790 0.3379 0.144 Uiso 0.25 1 calc PR F 4 H11C_43 H 0.4844 0.5547 0.3023 0.144 Uiso 0.25 1 calc PR F 4 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 C1_1 0.040(2) 0.028(2) 0.033(2) 0.0136(15) 0.0126(16) 0.0020(16) C2_1 0.042(2) 0.037(2) 0.034(2) 0.0185(16) 0.0146(17) 0.0107(17) C3_1 0.0330(19) 0.039(2) 0.040(2) 0.0178(17) 0.0172(17) 0.0060(16) C4_1 0.0330(19) 0.0309(19) 0.033(2) 0.0138(15) 0.0114(16) 0.0005(15) C5_1 0.0293(18) 0.038(2) 0.0325(19) 0.0148(16) 0.0091(15) -0.0004(15) C6_1 0.029(2) 0.080(4) 0.054(3) 0.040(3) 0.013(2) 0.007(2) O6_1 0.051(2) 0.137(5) 0.092(4) 0.068(4) 0.039(2) 0.032(3) O2_1 0.0498(18) 0.057(2) 0.0464(18) 0.0279(16) 0.0198(15) 0.0272(16) O3_1 0.0407(16) 0.074(3) 0.057(2) 0.0365(18) 0.0290(16) 0.0215(16) O4_1 0.0377(14) 0.0336(15) 0.0348(15) 0.0152(12) 0.0134(12) 0.0014(12) O5_1 0.0312(14) 0.0402(16) 0.0384(16) 0.0180(13) 0.0058(12) -0.0066(12) C1_2 0.038(2) 0.036(2) 0.030(2) 0.0151(16) 0.0123(16) 0.0062(16) C2_2 0.036(2) 0.043(2) 0.048(2) 0.0254(19) 0.0218(18) 0.0140(17) C3_2 0.0223(16) 0.036(2) 0.043(2) 0.0210(16) 0.0143(15) 0.0056(15) C4_2 0.0216(16) 0.034(2) 0.0277(17) 0.0105(14) 0.0097(13) 0.0027(14) C5_2 0.0267(17) 0.039(2) 0.035(2) 0.0153(16) 0.0123(15) 0.0035(15) C6_2 0.0253(18) 0.053(3) 0.051(3) 0.023(2) 0.0163(18) 0.0054(17) O2_2 0.0451(18) 0.054(2) 0.074(2) 0.0363(18) 0.0340(18) 0.0263(15) O3_2 0.0264(14) 0.0466(18) 0.070(2) 0.0294(16) 0.0253(14) 0.0082(12) O4_2 0.0318(13) 0.0358(15) 0.0281(13) 0.0099(11) 0.0093(11) 0.0065(11) O5_2 0.0303(13) 0.0387(16) 0.0371(15) 0.0145(12) 0.0059(12) 0.0020(11) O6_2 0.0441(18) 0.073(3) 0.050(2) 0.0330(18) 0.0172(15) 0.0200(17) C1_3 0.0316(18) 0.034(2) 0.0273(18) 0.0067(15) 0.0110(15) 0.0072(15) C2_3 0.0274(17) 0.036(2) 0.0315(19) 0.0105(15) 0.0150(15) 0.0083(15) C3_3 0.0197(15) 0.0343(19) 0.0293(18) 0.0058(14) 0.0100(13) 0.0037(14) C4_3 0.0199(15) 0.039(2) 0.0278(18) 0.0083(15) 0.0093(13) 0.0081(14) C5_3 0.0185(16) 0.048(2) 0.0290(19) 0.0033(16) 0.0069(14) 0.0028(15) C6_3 0.0210(18) 0.072(3) 0.051(3) 0.001(2) 0.0133(18) 0.0092(19) O2_3 0.0380(15) 0.0390(16) 0.0491(18) 0.0084(13) 0.0283(14) 0.0098(12) O3_3 0.0256(13) 0.0438(17) 0.0461(17) -0.0001(13) 0.0179(12) 0.0004(12) O4_3 0.0295(12) 0.0300(13) 0.0279(13) 0.0102(10) 0.0125(10) 0.0104(10) O5_3 0.0233(12) 0.0482(17) 0.0296(14) 0.0024(12) 0.0050(11) 0.0076(11) O6_3 0.062(2) 0.112(4) 0.067(3) 0.026(3) 0.029(2) 0.057(3) C1_4 0.0283(17) 0.037(2) 0.0271(18) 0.0107(15) 0.0123(15) 0.0104(15) C2_4 0.0278(17) 0.0312(19) 0.0332(19) 0.0104(15) 0.0170(15) 0.0062(14) C3_4 0.0209(15) 0.036(2) 0.0283(18) 0.0091(14) 0.0088(14) 0.0050(13) C4_4 0.0241(16) 0.0317(19) 0.0283(18) 0.0117(14) 0.0116(14) 0.0065(13) C5_4 0.0216(16) 0.039(2) 0.0316(19) 0.0085(15) 0.0101(15) 0.0046(14) C6_4 0.0215(17) 0.055(3) 0.039(2) 0.0139(19) 0.0128(16) 0.0073(16) O2_4 0.0277(13) 0.0463(17) 0.0411(16) 0.0154(13) 0.0187(12) 0.0040(12) O3_4 0.0210(13) 0.073(2) 0.0309(15) 0.0177(14) 0.0046(11) 0.0012(13) O4_4 0.0386(14) 0.0320(14) 0.0326(14) 0.0124(11) 0.0197(12) 0.0121(11) O5_4 0.0266(13) 0.0492(18) 0.0318(14) 0.0156(12) 0.0125(11) 0.0165(12) O6_4 0.0471(18) 0.062(2) 0.054(2) 0.0167(17) 0.0245(16) 0.0264(16) C1_5 0.044(2) 0.031(2) 0.037(2) 0.0135(16) 0.0264(17) 0.0136(16) C2_5 0.040(2) 0.033(2) 0.0309(19) 0.0118(15) 0.0170(16) 0.0027(16) C3_5 0.0264(17) 0.035(2) 0.0295(18) 0.0152(14) 0.0122(14) 0.0057(14) C4_5 0.0286(17) 0.0321(19) 0.0338(19) 0.0141(15) 0.0183(15) 0.0067(14) C5_5 0.0299(19) 0.040(2) 0.050(2) 0.0231(19) 0.0188(18) 0.0126(16) C6_5 0.033(2) 0.060(3) 0.083(4) 0.042(3) 0.026(2) 0.014(2) O2_5 0.0466(17) 0.0418(17) 0.0426(17) 0.0172(14) 0.0156(14) -0.0066(14) O3_5 0.0287(13) 0.0474(18) 0.0421(16) 0.0247(13) 0.0081(12) 0.0020(12) O4_5 0.0363(13) 0.0278(13) 0.0294(13) 0.0117(10) 0.0190(11) 0.0090(10) O5_5 0.0389(15) 0.0411(17) 0.063(2) 0.0274(15) 0.0341(15) 0.0185(13) O6_5 0.0382(19) 0.095(4) 0.101(4) 0.050(3) 0.021(2) 0.018(2) C1_6 0.0316(18) 0.0299(19) 0.0315(18) 0.0118(15) 0.0183(15) 0.0055(15) C2_6 0.0287(17) 0.0279(18) 0.0247(17) 0.0083(14) 0.0104(14) 0.0032(14) C3_6 0.0217(16) 0.0288(18) 0.0316(18) 0.0106(14) 0.0106(14) 0.0076(14) C4_6 0.0231(16) 0.0271(18) 0.0296(18) 0.0086(14) 0.0113(14) 0.0048(13) C5_6 0.0247(16) 0.0273(18) 0.0350(19) 0.0097(15) 0.0132(14) 0.0061(14) C6_6 0.0239(18) 0.038(2) 0.058(3) 0.0112(19) 0.0152(18) 0.0071(16) O2_6 0.0279(13) 0.0364(16) 0.0379(15) 0.0091(12) 0.0054(11) 0.0020(11) O3_6 0.0257(13) 0.0354(16) 0.0550(19) 0.0053(14) 0.0057(13) 0.0103(11) O4_6 0.0334(13) 0.0312(14) 0.0299(13) 0.0085(11) 0.0150(11) 0.0054(11) O5_6 0.0287(13) 0.0320(15) 0.0435(16) 0.0125(12) 0.0205(12) 0.0059(11) O6_6 0.0460(18) 0.050(2) 0.084(3) 0.0248(19) 0.0393(19) 0.0020(16) C1_7 0.0368(19) 0.0259(19) 0.035(2) 0.0082(15) 0.0150(16) 0.0009(15) C2_7 0.0359(19) 0.0247(18) 0.032(2) 0.0055(14) 0.0073(16) 0.0046(15) C3_7 0.0210(16) 0.0302(19) 0.037(2) 0.0044(15) 0.0099(15) 0.0056(13) C4_7 0.0272(17) 0.0290(18) 0.0314(19) 0.0113(14) 0.0101(15) 0.0033(14) C5_7 0.0246(17) 0.042(2) 0.033(2) 0.0055(16) 0.0092(16) 0.0041(16) C6_7 0.029(2) 0.063(3) 0.048(3) 0.011(2) 0.0100(19) 0.005(2) O2_7 0.0340(15) 0.0447(18) 0.0382(17) 0.0032(13) -0.0001(13) 0.0108(13) O3_7 0.0298(14) 0.054(2) 0.0447(17) 0.0046(14) 0.0119(13) 0.0167(13) O4_7 0.0350(14) 0.0315(14) 0.0334(15) 0.0124(11) 0.0116(11) 0.0029(11) O5_7 0.0333(14) 0.0380(16) 0.0392(16) 0.0044(12) 0.0156(13) -0.0037(12) O6_7 0.0451(19) 0.045(2) 0.064(2) 0.0002(17) 0.0163(17) -0.0059(16) C1_8 0.0335(19) 0.033(2) 0.0243(18) 0.0058(14) 0.0052(15) 0.0045(16) C2_8 0.0313(18) 0.032(2) 0.0274(18) 0.0034(15) 0.0090(15) -0.0034(15) C3_8 0.0233(16) 0.032(2) 0.0304(18) 0.0040(15) 0.0081(14) 0.0045(14) C4_8 0.0245(17) 0.0289(19) 0.0316(19) 0.0097(14) 0.0087(14) 0.0037(14) C5_8 0.0274(18) 0.037(2) 0.041(2) 0.0084(17) 0.0141(16) 0.0075(16) C6_8 0.0256(19) 0.048(3) 0.064(3) 0.006(2) 0.017(2) 0.0068(18) O2_8 0.0334(15) 0.0424(17) 0.0426(17) -0.0009(13) 0.0156(13) -0.0073(13) O3_8 0.0278(13) 0.0398(16) 0.0505(18) 0.0001(13) 0.0179(13) 0.0055(12) O4_8 0.0355(14) 0.0295(15) 0.0292(14) 0.0123(11) 0.0102(11) 0.0061(11) O5_8 0.0275(13) 0.0371(16) 0.0376(16) 0.0007(12) 0.0001(12) 0.0087(12) O6_8 0.0376(17) 0.065(2) 0.047(2) -0.0048(17) 0.0007(15) 0.0066(16) C1_9 0.0345(19) 0.029(2) 0.033(2) 0.0138(15) 0.0108(16) 0.0033(15) C2_9 0.043(2) 0.029(2) 0.037(2) 0.0146(16) 0.0206(17) 0.0077(16) C3_9 0.0293(18) 0.035(2) 0.040(2) 0.0198(16) 0.0140(16) 0.0056(15) C4_9 0.0292(18) 0.035(2) 0.0303(19) 0.0155(15) 0.0082(15) 0.0014(15) C5_9 0.0258(18) 0.043(2) 0.044(2) 0.0232(19) 0.0071(16) 0.0055(16) C6_9 0.029(2) 0.080(4) 0.084(4) 0.055(4) 0.015(2) 0.009(2) O2_9 0.0464(17) 0.0427(17) 0.059(2) 0.0263(15) 0.0339(16) 0.0114(14) O3_9 0.0393(16) 0.052(2) 0.070(2) 0.0334(17) 0.0278(16) 0.0201(15) O4_9 0.0346(14) 0.0321(14) 0.0318(14) 0.0148(11) 0.0098(11) 0.0024(11) O5_9 0.0299(14) 0.0389(17) 0.0396(16) 0.0204(13) -0.0002(12) -0.0030(12) O6_9 0.047(2) 0.057(3) 0.096(4) 0.030(2) -0.007(2) -0.018(2) C1_10 0.0331(18) 0.032(2) 0.0328(19) 0.0125(15) 0.0133(16) 0.0021(15) C2_10 0.0324(18) 0.035(2) 0.041(2) 0.0185(16) 0.0192(17) 0.0067(15) C3_10 0.0209(16) 0.042(2) 0.034(2) 0.0197(16) 0.0092(14) 0.0068(14) C4_10 0.0232(16) 0.0320(19) 0.0298(18) 0.0129(14) 0.0089(14) 0.0049(13) C5_10 0.0239(17) 0.033(2) 0.038(2) 0.0134(16) 0.0096(15) 0.0073(14) C6_10 0.0260(18) 0.049(3) 0.047(2) 0.0167(19) 0.0162(17) 0.0093(16) O2_10 0.0390(16) 0.058(2) 0.0518(19) 0.0286(16) 0.0263(14) 0.0162(14) O3_10 0.0284(14) 0.075(2) 0.0428(17) 0.0345(17) 0.0137(13) 0.0205(14) O4_10 0.0354(14) 0.0311(14) 0.0374(15) 0.0086(11) 0.0152(12) 0.0027(11) O5_10 0.0236(12) 0.0428(16) 0.0334(14) 0.0134(12) 0.0074(11) -0.0020(11) O6_10 0.0525(19) 0.046(2) 0.098(3) 0.029(2) 0.053(2) 0.0143(16) C1_11 0.0364(19) 0.034(2) 0.038(2) 0.0085(16) 0.0204(17) 0.0064(16) C2_11 0.038(2) 0.040(2) 0.035(2) 0.0106(17) 0.0187(17) 0.0099(17) C3_11 0.0278(17) 0.034(2) 0.0323(19) 0.0095(15) 0.0127(15) 0.0088(15) C4_11 0.0289(18) 0.034(2) 0.037(2) 0.0078(16) 0.0168(16) 0.0033(15) C5_11 0.0253(18) 0.049(3) 0.048(3) 0.002(2) 0.0152(18) 0.0097(17) C6_11 0.031(2) 0.084(5) 0.093(5) -0.015(4) 0.018(3) 0.020(3) O6_11 0.085(4) 0.106(4) 0.159(6) 0.030(4) 0.098(4) 0.030(3) O2_11 0.0470(17) 0.0435(18) 0.0390(16) 0.0106(13) 0.0187(14) 0.0231(14) O3_11 0.0301(14) 0.0524(19) 0.0400(17) 0.0057(14) 0.0071(13) 0.0159(13) O4_11 0.0320(12) 0.0333(14) 0.0286(13) 0.0104(11) 0.0159(11) 0.0074(11) O5_11 0.0273(13) 0.0453(18) 0.0504(19) -0.0056(14) 0.0182(13) -0.0045(12) C1_12 0.0300(17) 0.034(2) 0.034(2) 0.0133(15) 0.0192(15) 0.0100(15) C2_12 0.0313(18) 0.035(2) 0.0297(18) 0.0137(15) 0.0130(15) 0.0111(16) C3_12 0.0228(16) 0.035(2) 0.039(2) 0.0111(16) 0.0137(15) 0.0067(15) C4_12 0.0244(16) 0.037(2) 0.0327(19) 0.0149(15) 0.0143(14) 0.0087(15) C5_12 0.0308(19) 0.035(2) 0.042(2) 0.0169(17) 0.0154(16) 0.0078(16) C6_12 0.027(2) 0.053(3) 0.093(4) 0.033(3) 0.021(2) 0.012(2) O2_12 0.0328(14) 0.0456(17) 0.0381(15) 0.0156(13) 0.0113(12) 0.0148(12) O3_12 0.0236(13) 0.0402(18) 0.067(2) 0.0176(15) 0.0082(14) 0.0008(12) O4_12 0.0440(15) 0.0387(16) 0.0372(15) 0.0164(12) 0.0266(13) 0.0148(12) O5_12 0.0319(14) 0.0355(15) 0.0515(17) 0.0176(13) 0.0260(13) 0.0107(11) O6_12 0.081(3) 0.061(3) 0.132(5) 0.033(3) 0.075(3) 0.032(2) C1_13 0.053(2) 0.042(2) 0.036(2) 0.0180(17) 0.0266(19) 0.0196(19) C2_13 0.063(3) 0.038(2) 0.028(2) 0.0141(16) 0.0147(19) 0.010(2) C3_13 0.045(2) 0.033(2) 0.032(2) 0.0127(16) 0.0156(18) 0.0043(17) C4_13 0.043(2) 0.036(2) 0.0299(19) 0.0150(15) 0.0169(16) 0.0116(17) C5_13 0.041(2) 0.062(3) 0.043(2) 0.028(2) 0.0235(19) 0.017(2) C6_13 0.048(3) 0.111(6) 0.079(4) 0.059(4) 0.034(3) 0.033(3) O2_13 0.063(2) 0.052(2) 0.0371(17) 0.0192(15) 0.0090(16) 0.0086(17) O3_13 0.0449(18) 0.050(2) 0.0418(18) 0.0173(15) 0.0045(14) -0.0112(15) O4_13 0.0416(14) 0.0273(13) 0.0315(14) 0.0118(10) 0.0174(12) 0.0091(11) O5_13 0.0552(19) 0.066(2) 0.056(2) 0.0355(18) 0.0381(17) 0.0339(17) O6_13 0.053(3) 0.200(10) 0.130(6) 0.083(6) 0.036(3) 0.021(4) C1_14 0.0291(17) 0.0283(18) 0.0299(18) 0.0106(14) 0.0102(15) 0.0093(14) C2_14 0.0267(17) 0.0317(19) 0.0263(18) 0.0089(14) 0.0068(14) 0.0014(14) C3_14 0.0221(16) 0.036(2) 0.0304(19) 0.0069(15) 0.0065(14) 0.0041(14) C4_14 0.0229(16) 0.0288(18) 0.0262(17) 0.0064(13) 0.0069(13) 0.0070(13) C5_14 0.0255(17) 0.0334(19) 0.0338(19) 0.0114(15) 0.0119(15) 0.0067(14) C6_14 0.0236(18) 0.052(3) 0.036(2) 0.0060(18) 0.0100(16) 0.0025(16) O2_14 0.0310(14) 0.0410(16) 0.0293(14) 0.0055(12) 0.0053(12) -0.0017(12) O3_14 0.0250(13) 0.065(2) 0.0400(17) 0.0010(15) 0.0132(12) 0.0023(13) O4_14 0.0329(13) 0.0289(14) 0.0269(13) 0.0064(10) 0.0077(11) 0.0078(11) O5_14 0.0284(13) 0.0397(16) 0.0326(14) 0.0112(12) 0.0122(11) 0.0120(11) O6_14 0.0401(16) 0.065(2) 0.0409(17) 0.0207(15) 0.0117(14) 0.0248(15) O_15 0.079(3) 0.102(4) 0.054(2) 0.006(2) 0.015(2) 0.053(3) O_16 0.072(3) 0.098(4) 0.098(4) -0.023(3) 0.055(3) -0.002(3) O_17 0.110(4) 0.059(3) 0.186(7) 0.045(3) 0.119(5) 0.025(3) O_18 0.118(4) 0.147(6) 0.065(3) 0.051(3) 0.052(3) 0.078(4) O_19 0.111(5) 0.100(4) 0.117(5) 0.030(4) 0.072(4) 0.028(4) O_21 0.142(6) 0.110(5) 0.076(4) 0.020(3) 0.061(4) -0.011(4) O_22 0.154(7) 0.123(5) 0.095(4) 0.041(4) 0.077(5) 0.079(5) O_24 0.159(7) 0.132(7) 0.114(6) 0.042(5) 0.057(6) 0.077(6) O_25 0.090(5) 0.165(9) 0.175(9) 0.075(7) 0.057(5) 0.020(5) O_26 0.152(7) 0.139(7) 0.119(6) 0.028(5) 0.075(6) 0.030(6) O_27 0.197(11) 0.160(9) 0.308(18) 0.138(11) 0.186(12) 0.124(9) O_28 0.119(6) 0.158(8) 0.143(7) 0.061(6) 0.044(5) 0.070(6) O_29 0.169(8) 0.103(6) 0.111(6) 0.042(4) 0.025(6) 0.045(6) O_30 0.191(9) 0.190(10) 0.113(6) 0.092(7) 0.076(6) 0.111(8) O_31 0.205(12) 0.117(7) 0.233(14) 0.063(8) 0.142(11) 0.070(8) O_33 0.187(11) 0.231(14) 0.296(18) 0.112(13) 0.179(13) -0.008(10) O_36 0.167(10) 0.170(11) 0.133(8) 0.038(8) 0.023(7) 0.059(8) _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_1 O4_7 1.410(7) . ? C1_1 O5_1 1.416(6) . ? C1_1 C2_1 1.525(8) . ? C2_1 O2_1 1.420(6) . ? C2_1 C3_1 1.526(7) . ? C3_1 O3_1 1.425(7) . ? C3_1 C4_1 1.517(7) . ? C4_1 O4_1 1.430(7) . ? C4_1 C5_1 1.531(7) . ? C5_1 O5_1 1.432(7) . ? C5_1 C6_1 1.515(7) . ? C6_1 O6_1 1.394(8) . ? O4_1 C1_2 1.433(8) . ? C1_2 O5_2 1.406(7) . ? C1_2 C2_2 1.518(7) . ? C2_2 O2_2 1.427(7) . ? C2_2 C3_2 1.513(8) . ? C3_2 O3_2 1.430(6) . ? C3_2 C4_2 1.522(7) . ? C4_2 O4_2 1.430(7) . ? C4_2 C5_2 1.534(6) . ? C5_2 O5_2 1.431(7) . ? C5_2 C6_2 1.507(7) . ? C6_2 O6_2 1.433(8) . ? O4_2 C1_3 1.417(7) . ? C1_3 O5_3 1.418(6) . ? C1_3 C2_3 1.535(7) . ? C2_3 O2_3 1.417(6) . ? C2_3 C3_3 1.525(8) . ? C3_3 O3_3 1.430(6) . ? C3_3 C4_3 1.515(6) . ? C4_3 O4_3 1.440(8) . ? C4_3 C5_3 1.534(7) . ? C5_3 O5_3 1.437(8) . ? C5_3 C6_3 1.518(7) . ? C6_3 O6_3 1.384(10) . ? O4_3 C1_4 1.415(7) . ? C1_4 O5_4 1.410(6) . ? C1_4 C2_4 1.526(7) . ? C2_4 O2_4 1.428(6) . ? C2_4 C3_4 1.513(7) . ? C3_4 O3_4 1.427(6) . ? C3_4 C4_4 1.523(7) . ? C4_4 O4_4 1.440(6) . ? C4_4 C5_4 1.532(6) . ? C5_4 O5_4 1.439(7) . ? C5_4 C6_4 1.514(7) . ? C6_4 O6_4 1.439(9) . ? O4_4 C1_5 1.416(7) . ? C1_5 O5_5 1.409(6) . ? C1_5 C2_5 1.531(7) . ? C2_5 O2_5 1.420(6) . ? C2_5 C3_5 1.507(9) . ? C3_5 O3_5 1.442(6) . ? C3_5 C4_5 1.518(6) . ? C4_5 O4_5 1.431(8) . ? C4_5 C5_5 1.541(7) . ? C5_5 O5_5 1.431(8) . ? C5_5 C6_5 1.527(7) . ? C6_5 O6_5 1.444(8) . ? O4_5 C1_6 1.424(6) . ? C1_6 O5_6 1.417(6) . ? C1_6 C2_6 1.519(7) . ? C2_6 O2_6 1.428(6) . ? C2_6 C3_6 1.504(7) . ? C3_6 O3_6 1.425(6) . ? C3_6 C4_6 1.525(6) . ? C4_6 O4_6 1.432(7) . ? C4_6 C5_6 1.528(6) . ? C5_6 O5_6 1.442(7) . ? C5_6 C6_6 1.523(7) . ? C6_6 O6_6 1.417(8) . ? O4_6 C1_7 1.415(7) . ? C1_7 O5_7 1.406(6) . ? C1_7 C2_7 1.516(7) . ? C2_7 O2_7 1.421(6) . ? C2_7 C3_7 1.509(8) . ? C3_7 O3_7 1.417(6) . ? C3_7 C4_7 1.528(6) . ? C4_7 O4_7 1.434(7) . ? C4_7 C5_7 1.531(7) . ? C5_7 O5_7 1.437(8) . ? C5_7 C6_7 1.521(7) . ? C6_7 O6_7 1.438(9) . ? C1_8 O5_8 1.406(6) . ? C1_8 O4_14 1.421(8) . ? C1_8 C2_8 1.511(7) . ? C2_8 O2_8 1.428(6) . ? C2_8 C3_8 1.518(8) . ? C3_8 O3_8 1.419(6) . ? C3_8 C4_8 1.525(6) . ? C4_8 O4_8 1.436(7) . ? C4_8 C5_8 1.533(7) . ? C5_8 O5_8 1.443(8) . ? C5_8 C6_8 1.508(7) . ? C6_8 O6_8 1.427(10) . ? O4_8 C1_9 1.416(7) . ? C1_9 O5_9 1.408(6) . ? C1_9 C2_9 1.525(7) . ? C2_9 O2_9 1.422(7) . ? C2_9 C3_9 1.522(7) . ? C3_9 O3_9 1.430(7) . ? C3_9 C4_9 1.519(7) . ? C4_9 O4_9 1.423(7) . ? C4_9 C5_9 1.530(7) . ? C5_9 O5_9 1.447(7) . ? C5_9 C6_9 1.506(8) . ? C6_9 O6_9 1.445(12) . ? O4_9 C1_10 1.423(7) . ? C1_10 O5_10 1.408(6) . ? C1_10 C2_10 1.522(7) . ? C2_10 O2_10 1.420(6) . ? C2_10 C3_10 1.518(8) . ? C3_10 O3_10 1.427(6) . ? C3_10 C4_10 1.523(7) . ? C4_10 O4_10 1.432(7) . ? C4_10 C5_10 1.547(6) . ? C5_10 O5_10 1.431(8) . ? C5_10 C6_10 1.515(7) . ? C6_10 O6_10 1.417(8) . ? O4_10 C1_11 1.410(7) . ? C1_11 O5_11 1.413(7) . ? C1_11 C2_11 1.527(7) . ? C2_11 O2_11 1.425(7) . ? C2_11 C3_11 1.521(8) . ? C3_11 O3_11 1.424(6) . ? C3_11 C4_11 1.516(7) . ? C4_11 O4_11 1.438(7) . ? C4_11 C5_11 1.536(8) . ? C5_11 O5_11 1.436(8) . ? C5_11 C6_11 1.517(8) . ? C6_11 O6_11 1.433(15) . ? O4_11 C1_12 1.409(7) . ? C1_12 O5_12 1.412(6) . ? C1_12 C2_12 1.530(7) . ? C2_12 O2_12 1.423(6) . ? C2_12 C3_12 1.516(7) . ? C3_12 O3_12 1.429(6) . ? C3_12 C4_12 1.518(7) . ? C4_12 O4_12 1.435(6) . ? C4_12 C5_12 1.528(7) . ? C5_12 O5_12 1.442(7) . ? C5_12 C6_12 1.523(8) . ? C6_12 O6_12 1.415(11) . ? O4_12 C1_13 1.406(8) . ? C1_13 O5_13 1.412(7) . ? C1_13 C2_13 1.530(8) . ? C2_13 O2_13 1.424(7) . ? C2_13 C3_13 1.523(8) . ? C3_13 O3_13 1.431(7) . ? C3_13 C4_13 1.538(7) . ? C4_13 O4_13 1.421(7) . ? C4_13 C5_13 1.551(8) . ? C5_13 O5_13 1.449(8) . ? C5_13 C6_13 1.502(8) . ? C6_13 O6_13 1.465(13) . ? O4_13 C1_14 1.412(6) . ? C1_14 O5_14 1.411(6) . ? C1_14 C2_14 1.526(7) . ? C2_14 O2_14 1.427(6) . ? C2_14 C3_14 1.506(7) . ? C3_14 O3_14 1.424(6) . ? C3_14 C4_14 1.528(6) . ? C4_14 O4_14 1.434(6) . ? C4_14 C5_14 1.534(7) . ? C5_14 O5_14 1.438(7) . ? C5_14 C6_14 1.527(7) . ? C6_14 O6_14 1.421(8) . ? OA_20 OB_20 0.615(18) . ? OA_23 OB_23 0.648(17) . ? OA_32 OB_32 0.96(4) . ? OA_34 OB_34 0.81(3) . ? O1_38 C2_38 1.3704 . ? O1_38 C9_38 1.3734 . ? O2_38 C2_38 1.2056 . ? C2_38 C3_38 1.4484 . ? C3_38 C4_38 1.3557 . ? C4_38 C10_38 1.4277 . ? C4_38 C11_38 1.5388 . ? C5_38 C6_38 1.3763 . ? C5_38 C10_38 1.3994 . ? C6_38 C7_38 1.3883 . ? C7_38 C8_38 1.3771 . ? C7_38 OH_38 1.4290 . ? C8_38 C9_38 1.3952 . ? C9_38 C10_38 1.3891 . ? O1_39 C2_39 1.3698 . ? O1_39 C9_39 1.3727 . ? O2_39 C2_39 1.2052 . ? C2_39 C3_39 1.4483 . ? C3_39 C4_39 1.3563 . ? C4_39 C10_39 1.4273 . ? C4_39 C11_39 1.5379 . ? C5_39 C6_39 1.3776 . ? C5_39 C10_39 1.3996 . ? C6_39 C7_39 1.3869 . ? C7_39 C8_39 1.3778 . ? C7_39 OH_39 1.4291 . ? C8_39 C9_39 1.3958 . ? C9_39 C10_39 1.3899 . ? O1_40 C2_40 1.3690 . ? O1_40 C9_40 1.3726 . ? O2_40 C2_40 1.2044 . ? C2_40 C3_40 1.4493 . ? C3_40 C4_40 1.3559 . ? C4_40 C10_40 1.4255 . ? C4_40 C11_40 1.5394 . ? C5_40 C6_40 1.3757 . ? C5_40 C10_40 1.4003 . ? C6_40 C7_40 1.3865 . ? C7_40 C8_40 1.3778 . ? C7_40 OH_40 1.4296 . ? C8_40 C9_40 1.3953 . ? C9_40 C10_40 1.3913 . ? O1_41 C2_41 1.3690 . ? O1_41 C9_41 1.3726 . ? O2_41 C2_41 1.2047 . ? C2_41 C3_41 1.4500 . ? C3_41 C4_41 1.3553 . ? C4_41 C10_41 1.4270 . ? C4_41 C11_41 1.5385 . ? C5_41 C6_41 1.3766 . ? C5_41 C10_41 1.3991 . ? C6_41 C7_41 1.3865 . ? C7_41 C8_41 1.3786 . ? C7_41 OH_41 1.4296 . ? C8_41 C9_41 1.3952 . ? C9_41 C10_41 1.3899 . ? O1_42 C2_42 1.3689 . ? O1_42 C9_42 1.3734 . ? O2_42 C2_42 1.2053 . ? C2_42 C3_42 1.4493 . ? C3_42 C4_42 1.3566 . ? C4_42 C10_42 1.4265 . ? C4_42 C11_42 1.5388 . ? C5_42 C6_42 1.3763 . ? C5_42 C10_42 1.3997 . ? C6_42 C7_42 1.3869 . ? C7_42 C8_42 1.3776 . ? C7_42 OH_42 1.4298 . ? C8_42 C9_42 1.3956 . ? C9_42 C10_42 1.3899 . ? O1_43 C2_43 1.3691 . ? O1_43 C9_43 1.3726 . ? O2_43 C2_43 1.2042 . ? C2_43 C3_43 1.4508 . ? C3_43 C4_43 1.3564 . ? C4_43 C10_43 1.4249 . ? C4_43 C11_43 1.5385 . ? C5_43 C6_43 1.3761 . ? C5_43 C10_43 1.4003 . ? C6_43 C7_43 1.3864 . ? C7_43 C8_43 1.3790 . ? C7_43 OH_43 1.4289 . ? C8_43 C9_43 1.3947 . ? C9_43 C10_43 1.3910 . ? 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 O4_7 C1_1 O5_1 110.5(4) . . ? O4_7 C1_1 C2_1 109.0(4) . . ? O5_1 C1_1 C2_1 109.1(4) . . ? O2_1 C2_1 C1_1 110.8(4) . . ? O2_1 C2_1 C3_1 112.2(4) . . ? C1_1 C2_1 C3_1 110.0(4) . . ? O3_1 C3_1 C4_1 109.0(5) . . ? O3_1 C3_1 C2_1 110.5(4) . . ? C4_1 C3_1 C2_1 110.0(4) . . ? O4_1 C4_1 C3_1 107.2(3) . . ? O4_1 C4_1 C5_1 108.5(4) . . ? C3_1 C4_1 C5_1 109.8(4) . . ? O5_1 C5_1 C6_1 106.7(4) . . ? O5_1 C5_1 C4_1 111.6(4) . . ? C6_1 C5_1 C4_1 111.8(5) . . ? O6_1 C6_1 C5_1 110.0(5) . . ? C4_1 O4_1 C1_2 118.6(3) . . ? C1_1 O5_1 C5_1 114.7(3) . . ? O5_2 C1_2 O4_1 111.4(4) . . ? O5_2 C1_2 C2_2 110.7(4) . . ? O4_1 C1_2 C2_2 106.6(3) . . ? O2_2 C2_2 C3_2 112.3(4) . . ? O2_2 C2_2 C1_2 111.2(4) . . ? C3_2 C2_2 C1_2 109.3(4) . . ? O3_2 C3_2 C2_2 110.3(4) . . ? O3_2 C3_2 C4_2 109.3(4) . . ? C2_2 C3_2 C4_2 108.7(4) . . ? O4_2 C4_2 C3_2 107.5(4) . . ? O4_2 C4_2 C5_2 110.2(4) . . ? C3_2 C4_2 C5_2 110.6(4) . . ? O5_2 C5_2 C6_2 105.9(4) . . ? O5_2 C5_2 C4_2 111.2(4) . . ? C6_2 C5_2 C4_2 112.3(4) . . ? O6_2 C6_2 C5_2 111.3(4) . . ? C1_3 O4_2 C4_2 117.2(4) . . ? C1_2 O5_2 C5_2 115.1(4) . . ? O4_2 C1_3 O5_3 110.9(4) . . ? O4_2 C1_3 C2_3 109.1(4) . . ? O5_3 C1_3 C2_3 109.9(4) . . ? O2_3 C2_3 C3_3 111.3(3) . . ? O2_3 C2_3 C1_3 109.0(4) . . ? C3_3 C2_3 C1_3 110.4(3) . . ? O3_3 C3_3 C4_3 109.4(4) . . ? O3_3 C3_3 C2_3 110.1(3) . . ? C4_3 C3_3 C2_3 108.4(3) . . ? O4_3 C4_3 C3_3 108.2(3) . . ? O4_3 C4_3 C5_3 108.9(3) . . ? C3_3 C4_3 C5_3 109.0(4) . . ? O5_3 C5_3 C6_3 106.5(4) . . ? O5_3 C5_3 C4_3 109.7(3) . . ? C6_3 C5_3 C4_3 112.0(5) . . ? O6_3 C6_3 C5_3 111.0(5) . . ? C1_4 O4_3 C4_3 117.4(3) . . ? C1_3 O5_3 C5_3 114.5(3) . . ? O5_4 C1_4 O4_3 112.1(3) . . ? O5_4 C1_4 C2_4 110.3(4) . . ? O4_3 C1_4 C2_4 107.6(3) . . ? O2_4 C2_4 C3_4 111.7(3) . . ? O2_4 C2_4 C1_4 110.3(4) . . ? C3_4 C2_4 C1_4 109.2(4) . . ? O3_4 C3_4 C2_4 109.7(4) . . ? O3_4 C3_4 C4_4 108.6(4) . . ? C2_4 C3_4 C4_4 108.8(3) . . ? O4_4 C4_4 C3_4 106.8(3) . . ? O4_4 C4_4 C5_4 109.0(4) . . ? C3_4 C4_4 C5_4 112.1(4) . . ? O5_4 C5_4 C6_4 105.9(4) . . ? O5_4 C5_4 C4_4 111.6(4) . . ? C6_4 C5_4 C4_4 111.8(4) . . ? O6_4 C6_4 C5_4 112.4(4) . . ? C1_5 O4_4 C4_4 118.9(4) . . ? C1_4 O5_4 C5_4 114.4(3) . . ? O5_5 C1_5 O4_4 110.4(4) . . ? O5_5 C1_5 C2_5 110.3(4) . . ? O4_4 C1_5 C2_5 108.3(4) . . ? O2_5 C2_5 C3_5 111.4(4) . . ? O2_5 C2_5 C1_5 110.5(4) . . ? C3_5 C2_5 C1_5 109.7(3) . . ? O3_5 C3_5 C2_5 109.9(3) . . ? O3_5 C3_5 C4_5 109.1(4) . . ? C2_5 C3_5 C4_5 109.4(4) . . ? O4_5 C4_5 C3_5 107.8(4) . . ? O4_5 C4_5 C5_5 109.7(4) . . ? C3_5 C4_5 C5_5 109.2(4) . . ? O5_5 C5_5 C6_5 106.9(4) . . ? O5_5 C5_5 C4_5 110.2(4) . . ? C6_5 C5_5 C4_5 111.2(4) . . ? O6_5 C6_5 C5_5 110.1(5) . . ? C1_6 O4_5 C4_5 117.4(3) . . ? C1_5 O5_5 C5_5 114.1(4) . . ? O5_6 C1_6 O4_5 111.0(4) . . ? O5_6 C1_6 C2_6 110.1(4) . . ? O4_5 C1_6 C2_6 108.1(3) . . ? O2_6 C2_6 C3_6 112.1(4) . . ? O2_6 C2_6 C1_6 110.5(4) . . ? C3_6 C2_6 C1_6 109.9(4) . . ? O3_6 C3_6 C2_6 109.1(4) . . ? O3_6 C3_6 C4_6 110.9(4) . . ? C2_6 C3_6 C4_6 109.0(3) . . ? O4_6 C4_6 C3_6 107.7(3) . . ? O4_6 C4_6 C5_6 109.2(3) . . ? C3_6 C4_6 C5_6 111.2(4) . . ? O5_6 C5_6 C6_6 106.1(4) . . ? O5_6 C5_6 C4_6 110.5(4) . . ? C6_6 C5_6 C4_6 112.0(4) . . ? O6_6 C6_6 C5_6 112.5(4) . . ? C1_7 O4_6 C4_6 118.3(3) . . ? C1_6 O5_6 C5_6 114.5(3) . . ? O5_7 C1_7 O4_6 111.8(4) . . ? O5_7 C1_7 C2_7 110.1(4) . . ? O4_6 C1_7 C2_7 109.2(4) . . ? O2_7 C2_7 C3_7 110.3(4) . . ? O2_7 C2_7 C1_7 109.8(4) . . ? C3_7 C2_7 C1_7 110.0(4) . . ? O3_7 C3_7 C2_7 110.9(4) . . ? O3_7 C3_7 C4_7 108.6(4) . . ? C2_7 C3_7 C4_7 108.5(4) . . ? O4_7 C4_7 C3_7 108.1(4) . . ? O4_7 C4_7 C5_7 109.8(4) . . ? C3_7 C4_7 C5_7 109.2(4) . . ? O5_7 C5_7 C6_7 104.3(4) . . ? O5_7 C5_7 C4_7 111.1(4) . . ? C6_7 C5_7 C4_7 111.9(5) . . ? O6_7 C6_7 C5_7 110.6(5) . . ? C1_1 O4_7 C4_7 118.0(4) . . ? C1_7 O5_7 C5_7 114.9(4) . . ? O5_8 C1_8 O4_14 111.3(4) . . ? O5_8 C1_8 C2_8 110.7(4) . . ? O4_14 C1_8 C2_8 108.7(4) . . ? O2_8 C2_8 C1_8 110.0(4) . . ? O2_8 C2_8 C3_8 110.6(4) . . ? C1_8 C2_8 C3_8 109.9(4) . . ? O3_8 C3_8 C2_8 110.8(4) . . ? O3_8 C3_8 C4_8 108.1(4) . . ? C2_8 C3_8 C4_8 108.3(4) . . ? O4_8 C4_8 C3_8 107.9(4) . . ? O4_8 C4_8 C5_8 109.8(4) . . ? C3_8 C4_8 C5_8 109.9(4) . . ? O5_8 C5_8 C6_8 104.6(4) . . ? O5_8 C5_8 C4_8 110.9(4) . . ? C6_8 C5_8 C4_8 113.1(4) . . ? O6_8 C6_8 C5_8 111.8(5) . . ? C1_9 O4_8 C4_8 117.9(4) . . ? C1_8 O5_8 C5_8 115.3(4) . . ? O5_9 C1_9 O4_8 111.0(4) . . ? O5_9 C1_9 C2_9 110.2(4) . . ? O4_8 C1_9 C2_9 108.7(4) . . ? O2_9 C2_9 C3_9 112.4(4) . . ? O2_9 C2_9 C1_9 110.5(4) . . ? C3_9 C2_9 C1_9 110.0(4) . . ? O3_9 C3_9 C4_9 109.3(4) . . ? O3_9 C3_9 C2_9 109.5(4) . . ? C4_9 C3_9 C2_9 108.7(4) . . ? O4_9 C4_9 C3_9 108.1(3) . . ? O4_9 C4_9 C5_9 108.4(4) . . ? C3_9 C4_9 C5_9 111.0(4) . . ? O5_9 C5_9 C6_9 106.7(4) . . ? O5_9 C5_9 C4_9 110.6(4) . . ? C6_9 C5_9 C4_9 112.4(5) . . ? O6_9 C6_9 C5_9 108.8(5) . . ? C1_10 O4_9 C4_9 119.1(3) . . ? C1_9 O5_9 C5_9 115.1(3) . . ? O5_10 C1_10 O4_9 111.4(4) . . ? O5_10 C1_10 C2_10 110.3(4) . . ? O4_9 C1_10 C2_10 107.2(3) . . ? O2_10 C2_10 C3_10 111.0(4) . . ? O2_10 C2_10 C1_10 110.6(4) . . ? C3_10 C2_10 C1_10 108.5(4) . . ? O3_10 C3_10 C2_10 110.3(4) . . ? O3_10 C3_10 C4_10 107.6(4) . . ? C2_10 C3_10 C4_10 108.8(4) . . ? O4_10 C4_10 C3_10 106.9(3) . . ? O4_10 C4_10 C5_10 109.1(4) . . ? C3_10 C4_10 C5_10 111.3(4) . . ? O5_10 C5_10 C6_10 106.9(4) . . ? O5_10 C5_10 C4_10 110.7(4) . . ? C6_10 C5_10 C4_10 112.9(4) . . ? O6_10 C6_10 C5_10 110.1(4) . . ? C1_11 O4_10 C4_10 118.0(4) . . ? C1_10 O5_10 C5_10 114.9(3) . . ? O4_10 C1_11 O5_11 110.8(4) . . ? O4_10 C1_11 C2_11 109.2(4) . . ? O5_11 C1_11 C2_11 110.1(4) . . ? O2_11 C2_11 C3_11 111.4(4) . . ? O2_11 C2_11 C1_11 110.2(4) . . ? C3_11 C2_11 C1_11 110.5(4) . . ? O3_11 C3_11 C4_11 110.8(4) . . ? O3_11 C3_11 C2_11 109.3(4) . . ? C4_11 C3_11 C2_11 107.7(4) . . ? O4_11 C4_11 C3_11 107.6(3) . . ? O4_11 C4_11 C5_11 109.7(4) . . ? C3_11 C4_11 C5_11 109.3(4) . . ? O5_11 C5_11 C6_11 107.2(5) . . ? O5_11 C5_11 C4_11 108.7(4) . . ? C6_11 C5_11 C4_11 113.1(5) . . ? O6_11 C6_11 C5_11 110.3(7) . . ? C1_12 O4_11 C4_11 117.1(3) . . ? C1_11 O5_11 C5_11 114.3(3) . . ? O4_11 C1_12 O5_12 111.5(3) . . ? O4_11 C1_12 C2_12 108.2(4) . . ? O5_12 C1_12 C2_12 109.8(4) . . ? O2_12 C2_12 C3_12 111.6(4) . . ? O2_12 C2_12 C1_12 109.7(4) . . ? C3_12 C2_12 C1_12 108.8(4) . . ? O3_12 C3_12 C2_12 109.9(4) . . ? O3_12 C3_12 C4_12 108.0(4) . . ? C2_12 C3_12 C4_12 109.1(4) . . ? O4_12 C4_12 C3_12 106.9(3) . . ? O4_12 C4_12 C5_12 110.3(4) . . ? C3_12 C4_12 C5_12 111.5(4) . . ? O5_12 C5_12 C6_12 106.5(4) . . ? O5_12 C5_12 C4_12 110.8(4) . . ? C6_12 C5_12 C4_12 112.3(5) . . ? O6_12 C6_12 C5_12 111.4(5) . . ? C1_13 O4_12 C4_12 118.5(4) . . ? C1_12 O5_12 C5_12 114.1(3) . . ? O4_12 C1_13 O5_13 111.3(4) . . ? O4_12 C1_13 C2_13 107.9(4) . . ? O5_13 C1_13 C2_13 111.1(4) . . ? O2_13 C2_13 C3_13 111.8(5) . . ? O2_13 C2_13 C1_13 110.5(4) . . ? C3_13 C2_13 C1_13 109.7(4) . . ? O3_13 C3_13 C2_13 108.7(4) . . ? O3_13 C3_13 C4_13 110.5(4) . . ? C2_13 C3_13 C4_13 109.2(5) . . ? O4_13 C4_13 C3_13 107.0(4) . . ? O4_13 C4_13 C5_13 109.4(4) . . ? C3_13 C4_13 C5_13 109.9(4) . . ? O5_13 C5_13 C6_13 107.3(5) . . ? O5_13 C5_13 C4_13 109.2(4) . . ? C6_13 C5_13 C4_13 113.2(5) . . ? O6_13 C6_13 C5_13 109.7(7) . . ? C1_14 O4_13 C4_13 117.7(4) . . ? C1_13 O5_13 C5_13 113.4(4) . . ? O5_14 C1_14 O4_13 111.2(4) . . ? O5_14 C1_14 C2_14 110.3(4) . . ? O4_13 C1_14 C2_14 108.0(3) . . ? O2_14 C2_14 C3_14 111.1(4) . . ? O2_14 C2_14 C1_14 109.8(4) . . ? C3_14 C2_14 C1_14 109.5(3) . . ? O3_14 C3_14 C2_14 109.5(4) . . ? O3_14 C3_14 C4_14 110.4(4) . . ? C2_14 C3_14 C4_14 108.6(4) . . ? O4_14 C4_14 C3_14 107.3(3) . . ? O4_14 C4_14 C5_14 108.9(3) . . ? C3_14 C4_14 C5_14 111.2(4) . . ? O5_14 C5_14 C6_14 107.1(4) . . ? O5_14 C5_14 C4_14 110.7(3) . . ? C6_14 C5_14 C4_14 112.2(4) . . ? O6_14 C6_14 C5_14 112.2(4) . . ? C1_8 O4_14 C4_14 117.8(4) . . ? C1_14 O5_14 C5_14 113.7(3) . . ? C2_38 O1_38 C9_38 121.7 . . ? O2_38 C2_38 O1_38 117.0 . . ? O2_38 C2_38 C3_38 125.5 . . ? O1_38 C2_38 C3_38 117.5 . . ? C4_38 C3_38 C2_38 121.0 . . ? C3_38 C4_38 C10_38 120.2 . . ? C3_38 C4_38 C11_38 120.0 . . ? C10_38 C4_38 C11_38 119.7 . . ? C6_38 C5_38 C10_38 120.4 . . ? C5_38 C6_38 C7_38 120.1 . . ? C8_38 C7_38 C6_38 121.1 . . ? C8_38 C7_38 OH_38 119.5 . . ? C6_38 C7_38 OH_38 119.4 . . ? C7_38 C8_38 C9_38 118.2 . . ? O1_38 C9_38 C10_38 121.5 . . ? O1_38 C9_38 C8_38 116.5 . . ? C10_38 C9_38 C8_38 121.9 . . ? C9_38 C10_38 C5_38 118.3 . . ? C9_38 C10_38 C4_38 118.0 . . ? C5_38 C10_38 C4_38 123.7 . . ? C2_39 O1_39 C9_39 121.7 . . ? O2_39 C2_39 O1_39 117.0 . . ? O2_39 C2_39 C3_39 125.5 . . ? O1_39 C2_39 C3_39 117.5 . . ? C4_39 C3_39 C2_39 121.0 . . ? C3_39 C4_39 C10_39 120.2 . . ? C3_39 C4_39 C11_39 120.1 . . ? C10_39 C4_39 C11_39 119.8 . . ? C6_39 C5_39 C10_39 120.3 . . ? C5_39 C6_39 C7_39 120.2 . . ? C8_39 C7_39 C6_39 121.1 . . ? C8_39 C7_39 OH_39 119.4 . . ? C6_39 C7_39 OH_39 119.4 . . ? C7_39 C8_39 C9_39 118.2 . . ? O1_39 C9_39 C10_39 121.5 . . ? O1_39 C9_39 C8_39 116.5 . . ? C10_39 C9_39 C8_39 121.9 . . ? C9_39 C10_39 C5_39 118.3 . . ? C9_39 C10_39 C4_39 118.1 . . ? C5_39 C10_39 C4_39 123.7 . . ? C2_40 O1_40 C9_40 121.8 . . ? O2_40 C2_40 O1_40 117.0 . . ? O2_40 C2_40 C3_40 125.6 . . ? O1_40 C2_40 C3_40 117.4 . . ? C4_40 C3_40 C2_40 121.0 . . ? C3_40 C4_40 C10_40 120.3 . . ? C3_40 C4_40 C11_40 120.0 . . ? C10_40 C4_40 C11_40 119.8 . . ? C6_40 C5_40 C10_40 120.4 . . ? C5_40 C6_40 C7_40 120.2 . . ? C8_40 C7_40 C6_40 121.2 . . ? C8_40 C7_40 OH_40 119.4 . . ? C6_40 C7_40 OH_40 119.4 . . ? C7_40 C8_40 C9_40 118.2 . . ? O1_40 C9_40 C10_40 121.4 . . ? O1_40 C9_40 C8_40 116.6 . . ? C10_40 C9_40 C8_40 121.9 . . ? C9_40 C10_40 C5_40 118.2 . . ? C9_40 C10_40 C4_40 118.0 . . ? C5_40 C10_40 C4_40 123.8 . . ? C2_41 O1_41 C9_41 121.8 . . ? O2_41 C2_41 O1_41 117.0 . . ? O2_41 C2_41 C3_41 125.5 . . ? O1_41 C2_41 C3_41 117.5 . . ? C4_41 C3_41 C2_41 120.9 . . ? C3_41 C4_41 C10_41 120.3 . . ? C3_41 C4_41 C11_41 120.0 . . ? C10_41 C4_41 C11_41 119.7 . . ? C6_41 C5_41 C10_41 120.4 . . ? C5_41 C6_41 C7_41 120.1 . . ? C8_41 C7_41 C6_41 121.1 . . ? C8_41 C7_41 OH_41 119.4 . . ? C6_41 C7_41 OH_41 119.5 . . ? C7_41 C8_41 C9_41 118.1 . . ? O1_41 C9_41 C10_41 121.5 . . ? O1_41 C9_41 C8_41 116.6 . . ? C10_41 C9_41 C8_41 121.9 . . ? C9_41 C10_41 C5_41 118.2 . . ? C9_41 C10_41 C4_41 118.0 . . ? C5_41 C10_41 C4_41 123.7 . . ? C2_42 O1_42 C9_42 121.7 . . ? O2_42 C2_42 O1_42 117.0 . . ? O2_42 C2_42 C3_42 125.5 . . ? O1_42 C2_42 C3_42 117.5 . . ? C4_42 C3_42 C2_42 120.9 . . ? C3_42 C4_42 C10_42 120.3 . . ? C3_42 C4_42 C11_42 120.0 . . ? C10_42 C4_42 C11_42 119.8 . . ? C6_42 C5_42 C10_42 120.4 . . ? C5_42 C6_42 C7_42 120.1 . . ? C8_42 C7_42 C6_42 121.2 . . ? C8_42 C7_42 OH_42 119.4 . . ? C6_42 C7_42 OH_42 119.4 . . ? C7_42 C8_42 C9_42 118.1 . . ? O1_42 C9_42 C10_42 121.5 . . ? O1_42 C9_42 C8_42 116.5 . . ? C10_42 C9_42 C8_42 121.9 . . ? C9_42 C10_42 C5_42 118.2 . . ? C9_42 C10_42 C4_42 118.0 . . ? C5_42 C10_42 C4_42 123.7 . . ? C2_43 O1_43 C9_43 121.8 . . ? O2_43 C2_43 O1_43 117.0 . . ? O2_43 C2_43 C3_43 125.5 . . ? O1_43 C2_43 C3_43 117.5 . . ? C4_43 C3_43 C2_43 120.9 . . ? C3_43 C4_43 C10_43 120.3 . . ? C3_43 C4_43 C11_43 119.9 . . ? C10_43 C4_43 C11_43 119.8 . . ? C6_43 C5_43 C10_43 120.5 . . ? C5_43 C6_43 C7_43 120.2 . . ? C8_43 C7_43 C6_43 121.1 . . ? C8_43 C7_43 OH_43 119.4 . . ? C6_43 C7_43 OH_43 119.5 . . ? C7_43 C8_43 C9_43 118.2 . . ? O1_43 C9_43 C10_43 121.4 . . ? O1_43 C9_43 C8_43 116.6 . . ? C10_43 C9_43 C8_43 122.0 . . ? C9_43 C10_43 C5_43 118.1 . . ? C9_43 C10_43 C4_43 118.1 . . ? C5_43 C10_43 C4_43 123.8 . . ? 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 O4_7 C1_1 C2_1 O2_1 62.1(5) . . . . ? O5_1 C1_1 C2_1 O2_1 -177.1(4) . . . . ? O4_7 C1_1 C2_1 C3_1 -62.5(5) . . . . ? O5_1 C1_1 C2_1 C3_1 58.2(4) . . . . ? O2_1 C2_1 C3_1 O3_1 59.1(6) . . . . ? C1_1 C2_1 C3_1 O3_1 -177.1(3) . . . . ? O2_1 C2_1 C3_1 C4_1 179.5(4) . . . . ? C1_1 C2_1 C3_1 C4_1 -56.6(5) . . . . ? O3_1 C3_1 C4_1 O4_1 -67.9(5) . . . . ? C2_1 C3_1 C4_1 O4_1 170.8(4) . . . . ? O3_1 C3_1 C4_1 C5_1 174.5(4) . . . . ? C2_1 C3_1 C4_1 C5_1 53.2(5) . . . . ? O4_1 C4_1 C5_1 O5_1 -169.5(3) . . . . ? C3_1 C4_1 C5_1 O5_1 -52.7(5) . . . . ? O4_1 C4_1 C5_1 C6_1 71.1(5) . . . . ? C3_1 C4_1 C5_1 C6_1 -172.1(4) . . . . ? O5_1 C5_1 C6_1 O6_1 60.8(7) . . . . ? C4_1 C5_1 C6_1 O6_1 -176.9(5) . . . . ? C3_1 C4_1 O4_1 C1_2 126.8(4) . . . . ? C5_1 C4_1 O4_1 C1_2 -114.7(4) . . . . ? O4_7 C1_1 O5_1 C5_1 60.1(5) . . . . ? C2_1 C1_1 O5_1 C5_1 -59.7(5) . . . . ? C6_1 C5_1 O5_1 C1_1 -179.9(4) . . . . ? C4_1 C5_1 O5_1 C1_1 57.7(5) . . . . ? C4_1 O4_1 C1_2 O5_2 111.6(4) . . . . ? C4_1 O4_1 C1_2 C2_2 -127.6(4) . . . . ? O5_2 C1_2 C2_2 O2_2 -176.4(4) . . . . ? O4_1 C1_2 C2_2 O2_2 62.3(5) . . . . ? O5_2 C1_2 C2_2 C3_2 59.1(5) . . . . ? O4_1 C1_2 C2_2 C3_2 -62.2(5) . . . . ? O2_2 C2_2 C3_2 O3_2 58.2(5) . . . . ? C1_2 C2_2 C3_2 O3_2 -177.9(3) . . . . ? O2_2 C2_2 C3_2 C4_2 178.0(3) . . . . ? C1_2 C2_2 C3_2 C4_2 -58.1(5) . . . . ? O3_2 C3_2 C4_2 O4_2 -64.2(5) . . . . ? C2_2 C3_2 C4_2 O4_2 175.4(3) . . . . ? O3_2 C3_2 C4_2 C5_2 175.5(3) . . . . ? C2_2 C3_2 C4_2 C5_2 55.0(5) . . . . ? O4_2 C4_2 C5_2 O5_2 -170.8(3) . . . . ? C3_2 C4_2 C5_2 O5_2 -52.0(5) . . . . ? O4_2 C4_2 C5_2 C6_2 70.7(5) . . . . ? C3_2 C4_2 C5_2 C6_2 -170.6(4) . . . . ? O5_2 C5_2 C6_2 O6_2 -66.9(5) . . . . ? C4_2 C5_2 C6_2 O6_2 54.8(5) . . . . ? C3_2 C4_2 O4_2 C1_3 133.6(3) . . . . ? C5_2 C4_2 O4_2 C1_3 -105.8(4) . . . . ? O4_1 C1_2 O5_2 C5_2 60.4(5) . . . . ? C2_2 C1_2 O5_2 C5_2 -58.0(5) . . . . ? C6_2 C5_2 O5_2 C1_2 176.7(3) . . . . ? C4_2 C5_2 O5_2 C1_2 54.4(5) . . . . ? C4_2 O4_2 C1_3 O5_3 115.8(4) . . . . ? C4_2 O4_2 C1_3 C2_3 -123.0(4) . . . . ? O4_2 C1_3 C2_3 O2_3 56.4(5) . . . . ? O5_3 C1_3 C2_3 O2_3 178.2(3) . . . . ? O4_2 C1_3 C2_3 C3_3 -66.1(5) . . . . ? O5_3 C1_3 C2_3 C3_3 55.7(5) . . . . ? O2_3 C2_3 C3_3 O3_3 62.1(5) . . . . ? C1_3 C2_3 C3_3 O3_3 -176.7(3) . . . . ? O2_3 C2_3 C3_3 C4_3 -178.2(3) . . . . ? C1_3 C2_3 C3_3 C4_3 -57.0(5) . . . . ? O3_3 C3_3 C4_3 O4_3 -63.5(4) . . . . ? C2_3 C3_3 C4_3 O4_3 176.5(3) . . . . ? O3_3 C3_3 C4_3 C5_3 178.2(3) . . . . ? C2_3 C3_3 C4_3 C5_3 58.2(4) . . . . ? O4_3 C4_3 C5_3 O5_3 -176.5(3) . . . . ? C3_3 C4_3 C5_3 O5_3 -58.7(4) . . . . ? O4_3 C4_3 C5_3 C6_3 65.5(5) . . . . ? C3_3 C4_3 C5_3 C6_3 -176.7(4) . . . . ? O5_3 C5_3 C6_3 O6_3 -63.4(6) . . . . ? C4_3 C5_3 C6_3 O6_3 56.5(6) . . . . ? C3_3 C4_3 O4_3 C1_4 124.3(3) . . . . ? C5_3 C4_3 O4_3 C1_4 -117.4(4) . . . . ? O4_2 C1_3 O5_3 C5_3 62.8(5) . . . . ? C2_3 C1_3 O5_3 C5_3 -57.8(5) . . . . ? C6_3 C5_3 O5_3 C1_3 -178.8(4) . . . . ? C4_3 C5_3 O5_3 C1_3 59.8(5) . . . . ? C4_3 O4_3 C1_4 O5_4 108.2(4) . . . . ? C4_3 O4_3 C1_4 C2_4 -130.3(3) . . . . ? O5_4 C1_4 C2_4 O2_4 -175.8(3) . . . . ? O4_3 C1_4 C2_4 O2_4 61.6(4) . . . . ? O5_4 C1_4 C2_4 C3_4 61.0(5) . . . . ? O4_3 C1_4 C2_4 C3_4 -61.6(4) . . . . ? O2_4 C2_4 C3_4 O3_4 61.7(5) . . . . ? C1_4 C2_4 C3_4 O3_4 -176.0(3) . . . . ? O2_4 C2_4 C3_4 C4_4 -179.6(3) . . . . ? C1_4 C2_4 C3_4 C4_4 -57.3(5) . . . . ? O3_4 C3_4 C4_4 O4_4 -68.8(5) . . . . ? C2_4 C3_4 C4_4 O4_4 171.9(3) . . . . ? O3_4 C3_4 C4_4 C5_4 171.9(3) . . . . ? C2_4 C3_4 C4_4 C5_4 52.5(5) . . . . ? O4_4 C4_4 C5_4 O5_4 -167.7(3) . . . . ? C3_4 C4_4 C5_4 O5_4 -49.7(5) . . . . ? O4_4 C4_4 C5_4 C6_4 73.9(5) . . . . ? C3_4 C4_4 C5_4 C6_4 -168.1(4) . . . . ? O5_4 C5_4 C6_4 O6_4 -64.5(5) . . . . ? C4_4 C5_4 C6_4 O6_4 57.3(5) . . . . ? C3_4 C4_4 O4_4 C1_5 130.3(4) . . . . ? C5_4 C4_4 O4_4 C1_5 -108.3(4) . . . . ? O4_3 C1_4 O5_4 C5_4 60.4(5) . . . . ? C2_4 C1_4 O5_4 C5_4 -59.5(5) . . . . ? C6_4 C5_4 O5_4 C1_4 175.5(3) . . . . ? C4_4 C5_4 O5_4 C1_4 53.6(5) . . . . ? C4_4 O4_4 C1_5 O5_5 115.7(4) . . . . ? C4_4 O4_4 C1_5 C2_5 -123.4(4) . . . . ? O5_5 C1_5 C2_5 O2_5 -179.5(4) . . . . ? O4_4 C1_5 C2_5 O2_5 59.6(5) . . . . ? O5_5 C1_5 C2_5 C3_5 57.4(5) . . . . ? O4_4 C1_5 C2_5 C3_5 -63.6(4) . . . . ? O2_5 C2_5 C3_5 O3_5 60.7(5) . . . . ? C1_5 C2_5 C3_5 O3_5 -176.7(3) . . . . ? O2_5 C2_5 C3_5 C4_5 -179.5(3) . . . . ? C1_5 C2_5 C3_5 C4_5 -56.9(5) . . . . ? O3_5 C3_5 C4_5 O4_5 -64.3(5) . . . . ? C2_5 C3_5 C4_5 O4_5 175.5(3) . . . . ? O3_5 C3_5 C4_5 C5_5 176.6(3) . . . . ? C2_5 C3_5 C4_5 C5_5 56.3(5) . . . . ? O4_5 C4_5 C5_5 O5_5 -174.0(3) . . . . ? C3_5 C4_5 C5_5 O5_5 -56.1(5) . . . . ? O4_5 C4_5 C5_5 C6_5 67.7(5) . . . . ? C3_5 C4_5 C5_5 C6_5 -174.4(4) . . . . ? O5_5 C5_5 C6_5 O6_5 62.3(7) . . . . ? C4_5 C5_5 C6_5 O6_5 -177.4(5) . . . . ? C3_5 C4_5 O4_5 C1_6 124.2(3) . . . . ? C5_5 C4_5 O4_5 C1_6 -117.1(4) . . . . ? O4_4 C1_5 O5_5 C5_5 60.4(5) . . . . ? C2_5 C1_5 O5_5 C5_5 -59.3(5) . . . . ? C6_5 C5_5 O5_5 C1_5 179.9(4) . . . . ? C4_5 C5_5 O5_5 C1_5 58.9(5) . . . . ? C4_5 O4_5 C1_6 O5_6 110.3(4) . . . . ? C4_5 O4_5 C1_6 C2_6 -128.8(3) . . . . ? O5_6 C1_6 C2_6 O2_6 -176.5(3) . . . . ? O4_5 C1_6 C2_6 O2_6 62.0(4) . . . . ? O5_6 C1_6 C2_6 C3_6 59.2(4) . . . . ? O4_5 C1_6 C2_6 C3_6 -62.2(5) . . . . ? O2_6 C2_6 C3_6 O3_6 58.3(5) . . . . ? C1_6 C2_6 C3_6 O3_6 -178.4(3) . . . . ? O2_6 C2_6 C3_6 C4_6 179.5(3) . . . . ? C1_6 C2_6 C3_6 C4_6 -57.2(4) . . . . ? O3_6 C3_6 C4_6 O4_6 -65.8(4) . . . . ? C2_6 C3_6 C4_6 O4_6 174.1(3) . . . . ? O3_6 C3_6 C4_6 C5_6 174.6(3) . . . . ? C2_6 C3_6 C4_6 C5_6 54.4(4) . . . . ? O4_6 C4_6 C5_6 O5_6 -171.3(3) . . . . ? C3_6 C4_6 C5_6 O5_6 -52.5(4) . . . . ? O4_6 C4_6 C5_6 C6_6 70.7(4) . . . . ? C3_6 C4_6 C5_6 C6_6 -170.6(3) . . . . ? O5_6 C5_6 C6_6 O6_6 -65.5(5) . . . . ? C4_6 C5_6 C6_6 O6_6 55.1(5) . . . . ? C3_6 C4_6 O4_6 C1_7 125.1(4) . . . . ? C5_6 C4_6 O4_6 C1_7 -114.1(4) . . . . ? O4_5 C1_6 O5_6 C5_6 60.5(5) . . . . ? C2_6 C1_6 O5_6 C5_6 -59.2(4) . . . . ? C6_6 C5_6 O5_6 C1_6 177.5(3) . . . . ? C4_6 C5_6 O5_6 C1_6 55.9(5) . . . . ? C4_6 O4_6 C1_7 O5_7 114.0(4) . . . . ? C4_6 O4_6 C1_7 C2_7 -123.8(4) . . . . ? O5_7 C1_7 C2_7 O2_7 -179.9(3) . . . . ? O4_6 C1_7 C2_7 O2_7 56.9(5) . . . . ? O5_7 C1_7 C2_7 C3_7 58.6(5) . . . . ? O4_6 C1_7 C2_7 C3_7 -64.6(4) . . . . ? O2_7 C2_7 C3_7 O3_7 60.8(5) . . . . ? C1_7 C2_7 C3_7 O3_7 -178.0(3) . . . . ? O2_7 C2_7 C3_7 C4_7 180.0(3) . . . . ? C1_7 C2_7 C3_7 C4_7 -58.8(5) . . . . ? O3_7 C3_7 C4_7 O4_7 -63.5(5) . . . . ? C2_7 C3_7 C4_7 O4_7 175.8(3) . . . . ? O3_7 C3_7 C4_7 C5_7 177.1(4) . . . . ? C2_7 C3_7 C4_7 C5_7 56.4(5) . . . . ? O4_7 C4_7 C5_7 O5_7 -172.5(3) . . . . ? C3_7 C4_7 C5_7 O5_7 -54.2(5) . . . . ? O4_7 C4_7 C5_7 C6_7 71.3(5) . . . . ? C3_7 C4_7 C5_7 C6_7 -170.4(4) . . . . ? O5_7 C5_7 C6_7 O6_7 -56.4(5) . . . . ? C4_7 C5_7 C6_7 O6_7 63.9(6) . . . . ? O5_1 C1_1 O4_7 C4_7 117.9(4) . . . . ? C2_1 C1_1 O4_7 C4_7 -122.2(4) . . . . ? C3_7 C4_7 O4_7 C1_1 129.0(4) . . . . ? C5_7 C4_7 O4_7 C1_1 -111.9(4) . . . . ? O4_6 C1_7 O5_7 C5_7 63.9(5) . . . . ? C2_7 C1_7 O5_7 C5_7 -57.7(5) . . . . ? C6_7 C5_7 O5_7 C1_7 177.0(4) . . . . ? C4_7 C5_7 O5_7 C1_7 56.2(5) . . . . ? O5_8 C1_8 C2_8 O2_8 -179.8(3) . . . . ? O4_14 C1_8 C2_8 O2_8 57.7(5) . . . . ? O5_8 C1_8 C2_8 C3_8 58.2(5) . . . . ? O4_14 C1_8 C2_8 C3_8 -64.4(4) . . . . ? O2_8 C2_8 C3_8 O3_8 61.2(5) . . . . ? C1_8 C2_8 C3_8 O3_8 -177.1(3) . . . . ? O2_8 C2_8 C3_8 C4_8 179.7(3) . . . . ? C1_8 C2_8 C3_8 C4_8 -58.6(5) . . . . ? O3_8 C3_8 C4_8 O4_8 -63.7(5) . . . . ? C2_8 C3_8 C4_8 O4_8 176.2(3) . . . . ? O3_8 C3_8 C4_8 C5_8 176.6(4) . . . . ? C2_8 C3_8 C4_8 C5_8 56.5(5) . . . . ? O4_8 C4_8 C5_8 O5_8 -172.1(3) . . . . ? C3_8 C4_8 C5_8 O5_8 -53.6(5) . . . . ? O4_8 C4_8 C5_8 C6_8 70.8(6) . . . . ? C3_8 C4_8 C5_8 C6_8 -170.7(4) . . . . ? O5_8 C5_8 C6_8 O6_8 -60.1(5) . . . . ? C4_8 C5_8 C6_8 O6_8 60.6(6) . . . . ? C3_8 C4_8 O4_8 C1_9 129.3(4) . . . . ? C5_8 C4_8 O4_8 C1_9 -110.9(4) . . . . ? O4_14 C1_8 O5_8 C5_8 64.2(5) . . . . ? C2_8 C1_8 O5_8 C5_8 -56.9(5) . . . . ? C6_8 C5_8 O5_8 C1_8 176.9(4) . . . . ? C4_8 C5_8 O5_8 C1_8 54.8(5) . . . . ? C4_8 O4_8 C1_9 O5_9 115.1(4) . . . . ? C4_8 O4_8 C1_9 C2_9 -123.5(4) . . . . ? O5_9 C1_9 C2_9 O2_9 -177.1(3) . . . . ? O4_8 C1_9 C2_9 O2_9 61.0(5) . . . . ? O5_9 C1_9 C2_9 C3_9 58.1(5) . . . . ? O4_8 C1_9 C2_9 C3_9 -63.7(5) . . . . ? O2_9 C2_9 C3_9 O3_9 60.0(5) . . . . ? C1_9 C2_9 C3_9 O3_9 -176.4(3) . . . . ? O2_9 C2_9 C3_9 C4_9 179.3(4) . . . . ? C1_9 C2_9 C3_9 C4_9 -57.0(5) . . . . ? O3_9 C3_9 C4_9 O4_9 -66.8(5) . . . . ? C2_9 C3_9 C4_9 O4_9 173.7(4) . . . . ? O3_9 C3_9 C4_9 C5_9 174.5(4) . . . . ? C2_9 C3_9 C4_9 C5_9 55.0(5) . . . . ? O4_9 C4_9 C5_9 O5_9 -171.6(3) . . . . ? C3_9 C4_9 C5_9 O5_9 -53.1(5) . . . . ? O4_9 C4_9 C5_9 C6_9 69.3(5) . . . . ? C3_9 C4_9 C5_9 C6_9 -172.2(4) . . . . ? O5_9 C5_9 C6_9 O6_9 -63.1(6) . . . . ? C4_9 C5_9 C6_9 O6_9 58.3(6) . . . . ? C3_9 C4_9 O4_9 C1_10 126.5(4) . . . . ? C5_9 C4_9 O4_9 C1_10 -113.1(4) . . . . ? O4_8 C1_9 O5_9 C5_9 62.3(6) . . . . ? C2_9 C1_9 O5_9 C5_9 -58.2(5) . . . . ? C6_9 C5_9 O5_9 C1_9 178.3(5) . . . . ? C4_9 C5_9 O5_9 C1_9 55.7(6) . . . . ? C4_9 O4_9 C1_10 O5_10 111.6(4) . . . . ? C4_9 O4_9 C1_10 C2_10 -127.6(4) . . . . ? O5_10 C1_10 C2_10 O2_10 -177.0(3) . . . . ? O4_9 C1_10 C2_10 O2_10 61.6(5) . . . . ? O5_10 C1_10 C2_10 C3_10 61.0(5) . . . . ? O4_9 C1_10 C2_10 C3_10 -60.4(4) . . . . ? O2_10 C2_10 C3_10 O3_10 62.0(5) . . . . ? C1_10 C2_10 C3_10 O3_10 -176.2(3) . . . . ? O2_10 C2_10 C3_10 C4_10 179.9(3) . . . . ? C1_10 C2_10 C3_10 C4_10 -58.4(5) . . . . ? O3_10 C3_10 C4_10 O4_10 -67.2(5) . . . . ? C2_10 C3_10 C4_10 O4_10 173.2(3) . . . . ? O3_10 C3_10 C4_10 C5_10 173.7(4) . . . . ? C2_10 C3_10 C4_10 C5_10 54.1(5) . . . . ? O4_10 C4_10 C5_10 O5_10 -168.6(3) . . . . ? C3_10 C4_10 C5_10 O5_10 -50.8(5) . . . . ? O4_10 C4_10 C5_10 C6_10 71.6(5) . . . . ? C3_10 C4_10 C5_10 C6_10 -170.6(4) . . . . ? O5_10 C5_10 C6_10 O6_10 -67.5(5) . . . . ? C4_10 C5_10 C6_10 O6_10 54.5(5) . . . . ? C3_10 C4_10 O4_10 C1_11 133.1(4) . . . . ? C5_10 C4_10 O4_10 C1_11 -106.4(4) . . . . ? O4_9 C1_10 O5_10 C5_10 58.6(5) . . . . ? C2_10 C1_10 O5_10 C5_10 -60.3(5) . . . . ? C6_10 C5_10 O5_10 C1_10 177.8(3) . . . . ? C4_10 C5_10 O5_10 C1_10 54.6(5) . . . . ? C4_10 O4_10 C1_11 O5_11 115.6(4) . . . . ? C4_10 O4_10 C1_11 C2_11 -122.9(4) . . . . ? O4_10 C1_11 C2_11 O2_11 57.8(5) . . . . ? O5_11 C1_11 C2_11 O2_11 179.6(4) . . . . ? O4_10 C1_11 C2_11 C3_11 -65.8(5) . . . . ? O5_11 C1_11 C2_11 C3_11 56.1(5) . . . . ? O2_11 C2_11 C3_11 O3_11 59.7(5) . . . . ? C1_11 C2_11 C3_11 O3_11 -177.4(3) . . . . ? O2_11 C2_11 C3_11 C4_11 -179.9(3) . . . . ? C1_11 C2_11 C3_11 C4_11 -57.0(5) . . . . ? O3_11 C3_11 C4_11 O4_11 -62.6(5) . . . . ? C2_11 C3_11 C4_11 O4_11 178.0(3) . . . . ? O3_11 C3_11 C4_11 C5_11 178.3(4) . . . . ? C2_11 C3_11 C4_11 C5_11 58.9(5) . . . . ? O4_11 C4_11 C5_11 O5_11 -177.4(3) . . . . ? C3_11 C4_11 C5_11 O5_11 -59.7(5) . . . . ? O4_11 C4_11 C5_11 C6_11 63.7(6) . . . . ? C3_11 C4_11 C5_11 C6_11 -178.6(6) . . . . ? O5_11 C5_11 C6_11 O6_11 -66.1(7) . . . . ? C4_11 C5_11 C6_11 O6_11 53.7(8) . . . . ? C3_11 C4_11 O4_11 C1_12 123.0(4) . . . . ? C5_11 C4_11 O4_11 C1_12 -118.2(4) . . . . ? O4_10 C1_11 O5_11 C5_11 62.3(5) . . . . ? C2_11 C1_11 O5_11 C5_11 -58.6(5) . . . . ? C6_11 C5_11 O5_11 C1_11 -177.1(5) . . . . ? C4_11 C5_11 O5_11 C1_11 60.3(6) . . . . ? C4_11 O4_11 C1_12 O5_12 108.5(4) . . . . ? C4_11 O4_11 C1_12 C2_12 -130.6(4) . . . . ? O4_11 C1_12 C2_12 O2_12 60.9(4) . . . . ? O5_12 C1_12 C2_12 O2_12 -177.1(3) . . . . ? O4_11 C1_12 C2_12 C3_12 -61.4(5) . . . . ? O5_12 C1_12 C2_12 C3_12 60.6(5) . . . . ? O2_12 C2_12 C3_12 O3_12 63.3(5) . . . . ? C1_12 C2_12 C3_12 O3_12 -175.6(3) . . . . ? O2_12 C2_12 C3_12 C4_12 -178.5(3) . . . . ? C1_12 C2_12 C3_12 C4_12 -57.3(5) . . . . ? O3_12 C3_12 C4_12 O4_12 -66.0(5) . . . . ? C2_12 C3_12 C4_12 O4_12 174.5(3) . . . . ? O3_12 C3_12 C4_12 C5_12 173.3(3) . . . . ? C2_12 C3_12 C4_12 C5_12 53.9(5) . . . . ? O4_12 C4_12 C5_12 O5_12 -170.5(3) . . . . ? C3_12 C4_12 C5_12 O5_12 -51.9(5) . . . . ? O4_12 C4_12 C5_12 C6_12 70.5(5) . . . . ? C3_12 C4_12 C5_12 C6_12 -170.9(4) . . . . ? O5_12 C5_12 C6_12 O6_12 -65.4(6) . . . . ? C4_12 C5_12 C6_12 O6_12 56.0(6) . . . . ? C3_12 C4_12 O4_12 C1_13 133.1(4) . . . . ? C5_12 C4_12 O4_12 C1_13 -105.5(5) . . . . ? O4_11 C1_12 O5_12 C5_12 59.1(5) . . . . ? C2_12 C1_12 O5_12 C5_12 -60.8(5) . . . . ? C6_12 C5_12 O5_12 C1_12 178.6(4) . . . . ? C4_12 C5_12 O5_12 C1_12 56.2(5) . . . . ? C4_12 O4_12 C1_13 O5_13 112.2(5) . . . . ? C4_12 O4_12 C1_13 C2_13 -125.6(4) . . . . ? O4_12 C1_13 C2_13 O2_13 58.9(5) . . . . ? O5_13 C1_13 C2_13 O2_13 -178.7(4) . . . . ? O4_12 C1_13 C2_13 C3_13 -64.7(5) . . . . ? O5_13 C1_13 C2_13 C3_13 57.6(6) . . . . ? O2_13 C2_13 C3_13 O3_13 61.4(6) . . . . ? C1_13 C2_13 C3_13 O3_13 -175.7(4) . . . . ? O2_13 C2_13 C3_13 C4_13 -178.0(4) . . . . ? C1_13 C2_13 C3_13 C4_13 -55.1(6) . . . . ? O3_13 C3_13 C4_13 O4_13 -66.5(5) . . . . ? C2_13 C3_13 C4_13 O4_13 174.0(3) . . . . ? O3_13 C3_13 C4_13 C5_13 174.8(4) . . . . ? C2_13 C3_13 C4_13 C5_13 55.3(5) . . . . ? O4_13 C4_13 C5_13 O5_13 -173.6(3) . . . . ? C3_13 C4_13 C5_13 O5_13 -56.3(5) . . . . ? O4_13 C4_13 C5_13 C6_13 67.0(7) . . . . ? C3_13 C4_13 C5_13 C6_13 -175.8(5) . . . . ? O5_13 C5_13 C6_13 O6_13 68.7(8) . . . . ? C4_13 C5_13 C6_13 O6_13 -170.7(7) . . . . ? C3_13 C4_13 O4_13 C1_14 121.3(4) . . . . ? C5_13 C4_13 O4_13 C1_14 -119.7(4) . . . . ? O4_12 C1_13 O5_13 C5_13 59.4(5) . . . . ? C2_13 C1_13 O5_13 C5_13 -61.0(6) . . . . ? C6_13 C5_13 O5_13 C1_13 -177.0(5) . . . . ? C4_13 C5_13 O5_13 C1_13 59.9(6) . . . . ? C4_13 O4_13 C1_14 O5_14 109.6(4) . . . . ? C4_13 O4_13 C1_14 C2_14 -129.3(4) . . . . ? O5_14 C1_14 C2_14 O2_14 -177.3(3) . . . . ? O4_13 C1_14 C2_14 O2_14 61.0(4) . . . . ? O5_14 C1_14 C2_14 C3_14 60.5(4) . . . . ? O4_13 C1_14 C2_14 C3_14 -61.3(5) . . . . ? O2_14 C2_14 C3_14 O3_14 60.7(5) . . . . ? C1_14 C2_14 C3_14 O3_14 -177.8(3) . . . . ? O2_14 C2_14 C3_14 C4_14 -178.6(3) . . . . ? C1_14 C2_14 C3_14 C4_14 -57.2(5) . . . . ? O3_14 C3_14 C4_14 O4_14 -66.7(5) . . . . ? C2_14 C3_14 C4_14 O4_14 173.2(3) . . . . ? O3_14 C3_14 C4_14 C5_14 174.2(3) . . . . ? C2_14 C3_14 C4_14 C5_14 54.1(5) . . . . ? O4_14 C4_14 C5_14 O5_14 -170.8(3) . . . . ? C3_14 C4_14 C5_14 O5_14 -52.8(5) . . . . ? O4_14 C4_14 C5_14 C6_14 69.5(5) . . . . ? C3_14 C4_14 C5_14 C6_14 -172.4(4) . . . . ? O5_14 C5_14 C6_14 O6_14 -66.8(5) . . . . ? C4_14 C5_14 C6_14 O6_14 54.9(5) . . . . ? O5_8 C1_8 O4_14 C4_14 114.5(4) . . . . ? C2_8 C1_8 O4_14 C4_14 -123.3(4) . . . . ? C3_14 C4_14 O4_14 C1_8 127.4(4) . . . . ? C5_14 C4_14 O4_14 C1_8 -112.1(4) . . . . ? O4_13 C1_14 O5_14 C5_14 59.4(5) . . . . ? C2_14 C1_14 O5_14 C5_14 -60.4(4) . . . . ? C6_14 C5_14 O5_14 C1_14 179.1(3) . . . . ? C4_14 C5_14 O5_14 C1_14 56.5(5) . . . . ? C9_38 O1_38 C2_38 O2_38 179.7 . . . . ? C9_38 O1_38 C2_38 C3_38 -0.1 . . . . ? O2_38 C2_38 C3_38 C4_38 -179.8 . . . . ? O1_38 C2_38 C3_38 C4_38 0.0 . . . . ? C2_38 C3_38 C4_38 C10_38 0.0 . . . . ? C2_38 C3_38 C4_38 C11_38 180.0 . . . . ? C10_38 C5_38 C6_38 C7_38 0.2 . . . . ? C5_38 C6_38 C7_38 C8_38 -0.5 . . . . ? C5_38 C6_38 C7_38 OH_38 179.6 . . . . ? C6_38 C7_38 C8_38 C9_38 0.0 . . . . ? OH_38 C7_38 C8_38 C9_38 180.0 . . . . ? C2_38 O1_38 C9_38 C10_38 0.3 . . . . ? C2_38 O1_38 C9_38 C8_38 -179.1 . . . . ? C7_38 C8_38 C9_38 O1_38 -179.9 . . . . ? C7_38 C8_38 C9_38 C10_38 0.8 . . . . ? O1_38 C9_38 C10_38 C5_38 179.6 . . . . ? C8_38 C9_38 C10_38 C5_38 -1.1 . . . . ? O1_38 C9_38 C10_38 C4_38 -0.2 . . . . ? C8_38 C9_38 C10_38 C4_38 179.1 . . . . ? C6_38 C5_38 C10_38 C9_38 0.6 . . . . ? C6_38 C5_38 C10_38 C4_38 -179.6 . . . . ? C3_38 C4_38 C10_38 C9_38 0.1 . . . . ? C11_38 C4_38 C10_38 C9_38 -179.8 . . . . ? C3_38 C4_38 C10_38 C5_38 -179.7 . . . . ? C11_38 C4_38 C10_38 C5_38 0.4 . . . . ? C9_39 O1_39 C2_39 O2_39 179.7 . . . . ? C9_39 O1_39 C2_39 C3_39 -0.2 . . . . ? O2_39 C2_39 C3_39 C4_39 -179.8 . . . . ? O1_39 C2_39 C3_39 C4_39 0.0 . . . . ? C2_39 C3_39 C4_39 C10_39 0.1 . . . . ? C2_39 C3_39 C4_39 C11_39 180.0 . . . . ? C10_39 C5_39 C6_39 C7_39 0.2 . . . . ? C5_39 C6_39 C7_39 C8_39 -0.5 . . . . ? C5_39 C6_39 C7_39 OH_39 179.6 . . . . ? C6_39 C7_39 C8_39 C9_39 0.0 . . . . ? OH_39 C7_39 C8_39 C9_39 179.9 . . . . ? C2_39 O1_39 C9_39 C10_39 0.3 . . . . ? C2_39 O1_39 C9_39 C8_39 -179.0 . . . . ? C7_39 C8_39 C9_39 O1_39 -179.9 . . . . ? C7_39 C8_39 C9_39 C10_39 0.8 . . . . ? O1_39 C9_39 C10_39 C5_39 179.6 . . . . ? C8_39 C9_39 C10_39 C5_39 -1.2 . . . . ? O1_39 C9_39 C10_39 C4_39 -0.2 . . . . ? C8_39 C9_39 C10_39 C4_39 179.0 . . . . ? C6_39 C5_39 C10_39 C9_39 0.7 . . . . ? C6_39 C5_39 C10_39 C4_39 -179.6 . . . . ? C3_39 C4_39 C10_39 C9_39 0.1 . . . . ? C11_39 C4_39 C10_39 C9_39 -179.8 . . . . ? C3_39 C4_39 C10_39 C5_39 -179.7 . . . . ? C11_39 C4_39 C10_39 C5_39 0.4 . . . . ? C9_40 O1_40 C2_40 O2_40 179.7 . . . . ? C9_40 O1_40 C2_40 C3_40 -0.2 . . . . ? O2_40 C2_40 C3_40 C4_40 -179.8 . . . . ? O1_40 C2_40 C3_40 C4_40 0.0 . . . . ? C2_40 C3_40 C4_40 C10_40 0.0 . . . . ? C2_40 C3_40 C4_40 C11_40 180.0 . . . . ? C10_40 C5_40 C6_40 C7_40 0.2 . . . . ? C5_40 C6_40 C7_40 C8_40 -0.6 . . . . ? C5_40 C6_40 C7_40 OH_40 179.6 . . . . ? C6_40 C7_40 C8_40 C9_40 0.1 . . . . ? OH_40 C7_40 C8_40 C9_40 179.9 . . . . ? C2_40 O1_40 C9_40 C10_40 0.4 . . . . ? C2_40 O1_40 C9_40 C8_40 -179.0 . . . . ? C7_40 C8_40 C9_40 O1_40 -179.8 . . . . ? C7_40 C8_40 C9_40 C10_40 0.8 . . . . ? O1_40 C9_40 C10_40 C5_40 179.5 . . . . ? C8_40 C9_40 C10_40 C5_40 -1.1 . . . . ? O1_40 C9_40 C10_40 C4_40 -0.3 . . . . ? C8_40 C9_40 C10_40 C4_40 179.1 . . . . ? C6_40 C5_40 C10_40 C9_40 0.6 . . . . ? C6_40 C5_40 C10_40 C4_40 -179.6 . . . . ? C3_40 C4_40 C10_40 C9_40 0.1 . . . . ? C11_40 C4_40 C10_40 C9_40 -179.8 . . . . ? C3_40 C4_40 C10_40 C5_40 -179.7 . . . . ? C11_40 C4_40 C10_40 C5_40 0.3 . . . . ? C9_41 O1_41 C2_41 O2_41 179.6 . . . . ? C9_41 O1_41 C2_41 C3_41 -0.2 . . . . ? O2_41 C2_41 C3_41 C4_41 -179.9 . . . . ? O1_41 C2_41 C3_41 C4_41 0.0 . . . . ? C2_41 C3_41 C4_41 C10_41 0.1 . . . . ? C2_41 C3_41 C4_41 C11_41 180.0 . . . . ? C10_41 C5_41 C6_41 C7_41 0.3 . . . . ? C5_41 C6_41 C7_41 C8_41 -0.6 . . . . ? C5_41 C6_41 C7_41 OH_41 179.5 . . . . ? C6_41 C7_41 C8_41 C9_41 0.1 . . . . ? OH_41 C7_41 C8_41 C9_41 179.9 . . . . ? C2_41 O1_41 C9_41 C10_41 0.4 . . . . ? C2_41 O1_41 C9_41 C8_41 -179.0 . . . . ? C7_41 C8_41 C9_41 O1_41 -179.8 . . . . ? C7_41 C8_41 C9_41 C10_41 0.8 . . . . ? O1_41 C9_41 C10_41 C5_41 179.5 . . . . ? C8_41 C9_41 C10_41 C5_41 -1.1 . . . . ? O1_41 C9_41 C10_41 C4_41 -0.3 . . . . ? C8_41 C9_41 C10_41 C4_41 179.1 . . . . ? C6_41 C5_41 C10_41 C9_41 0.6 . . . . ? C6_41 C5_41 C10_41 C4_41 -179.6 . . . . ? C3_41 C4_41 C10_41 C9_41 0.0 . . . . ? C11_41 C4_41 C10_41 C9_41 -179.8 . . . . ? C3_41 C4_41 C10_41 C5_41 -179.7 . . . . ? C11_41 C4_41 C10_41 C5_41 0.4 . . . . ? C9_42 O1_42 C2_42 O2_42 179.6 . . . . ? C9_42 O1_42 C2_42 C3_42 -0.2 . . . . ? O2_42 C2_42 C3_42 C4_42 -179.8 . . . . ? O1_42 C2_42 C3_42 C4_42 0.0 . . . . ? C2_42 C3_42 C4_42 C10_42 0.0 . . . . ? C2_42 C3_42 C4_42 C11_42 180.0 . . . . ? C10_42 C5_42 C6_42 C7_42 0.2 . . . . ? C5_42 C6_42 C7_42 C8_42 -0.5 . . . . ? C5_42 C6_42 C7_42 OH_42 179.6 . . . . ? C6_42 C7_42 C8_42 C9_42 0.0 . . . . ? OH_42 C7_42 C8_42 C9_42 179.9 . . . . ? C2_42 O1_42 C9_42 C10_42 0.3 . . . . ? C2_42 O1_42 C9_42 C8_42 -179.0 . . . . ? C7_42 C8_42 C9_42 O1_42 -179.8 . . . . ? C7_42 C8_42 C9_42 C10_42 0.8 . . . . ? O1_42 C9_42 C10_42 C5_42 179.6 . . . . ? C8_42 C9_42 C10_42 C5_42 -1.1 . . . . ? O1_42 C9_42 C10_42 C4_42 -0.3 . . . . ? C8_42 C9_42 C10_42 C4_42 179.0 . . . . ? C6_42 C5_42 C10_42 C9_42 0.6 . . . . ? C6_42 C5_42 C10_42 C4_42 -179.6 . . . . ? C3_42 C4_42 C10_42 C9_42 0.1 . . . . ? C11_42 C4_42 C10_42 C9_42 -179.8 . . . . ? C3_42 C4_42 C10_42 C5_42 -179.7 . . . . ? C11_42 C4_42 C10_42 C5_42 0.3 . . . . ? C9_43 O1_43 C2_43 O2_43 179.7 . . . . ? C9_43 O1_43 C2_43 C3_43 -0.1 . . . . ? O2_43 C2_43 C3_43 C4_43 -179.9 . . . . ? O1_43 C2_43 C3_43 C4_43 0.0 . . . . ? C2_43 C3_43 C4_43 C10_43 0.1 . . . . ? C2_43 C3_43 C4_43 C11_43 180.0 . . . . ? C10_43 C5_43 C6_43 C7_43 0.3 . . . . ? C5_43 C6_43 C7_43 C8_43 -0.6 . . . . ? C5_43 C6_43 C7_43 OH_43 179.6 . . . . ? C6_43 C7_43 C8_43 C9_43 0.1 . . . . ? OH_43 C7_43 C8_43 C9_43 179.9 . . . . ? C2_43 O1_43 C9_43 C10_43 0.3 . . . . ? C2_43 O1_43 C9_43 C8_43 -179.0 . . . . ? C7_43 C8_43 C9_43 O1_43 -179.9 . . . . ? C7_43 C8_43 C9_43 C10_43 0.8 . . . . ? O1_43 C9_43 C10_43 C5_43 179.5 . . . . ? C8_43 C9_43 C10_43 C5_43 -1.2 . . . . ? O1_43 C9_43 C10_43 C4_43 -0.3 . . . . ? C8_43 C9_43 C10_43 C4_43 179.0 . . . . ? C6_43 C5_43 C10_43 C9_43 0.6 . . . . ? C6_43 C5_43 C10_43 C4_43 -179.6 . . . . ? C3_43 C4_43 C10_43 C9_43 0.1 . . . . ? C11_43 C4_43 C10_43 C9_43 -179.8 . . . . ? C3_43 C4_43 C10_43 C5_43 -179.7 . . . . ? C11_43 C4_43 C10_43 C5_43 0.4 . . . . ? _diffrn_measured_fraction_theta_max 0.863 _diffrn_reflns_theta_full 25.96 _diffrn_measured_fraction_theta_full 0.863 _refine_diff_density_max 0.647 _refine_diff_density_min -0.371 _refine_diff_density_rms 0.092 #===END data_ni292_2b _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'beta-CD/7OH-4ME-coumarin photolyzed' _chemical_melting_point ? _chemical_formula_moiety '(C42 H70 O35)2(C20 H16 O6)(H2 O)22' _chemical_formula_sum 'C104 H200 O98' _chemical_formula_weight 3018.64 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Trinclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 18.133(4) _cell_length_b 15.479(3) _cell_length_c 15.401(3) _cell_angle_alpha 102.90(3) _cell_angle_beta 113.35(3) _cell_angle_gamma 99.53(3) _cell_volume 3709.3(13) _cell_formula_units_Z 1 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 1.0 _exptl_crystal_size_mid 1.0 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.351 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1608 _exptl_absorpt_coefficient_mu 0.121 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'MARResearch Imaging Plate' _diffrn_measurement_method 'oscillation method' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22467 _diffrn_reflns_av_R_equivalents 0.0238 _diffrn_reflns_av_sigmaI/netI 0.0305 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 4.23 _diffrn_reflns_theta_max 26.02 _reflns_number_total 12548 _reflns_number_gt 11455 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'MARDC' _computing_cell_refinement 'MARXDS' _computing_data_reduction 'MARXDS' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'InsightII' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1668P)^2^+0.5687P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.107(7) _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 0.3(7) _refine_ls_number_reflns 12548 _refine_ls_number_parameters 1903 _refine_ls_number_restraints 330 _refine_ls_R_factor_all 0.0785 _refine_ls_R_factor_gt 0.0718 _refine_ls_wR_factor_ref 0.1985 _refine_ls_wR_factor_gt 0.1901 _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_restrained_S_all 1.075 _refine_ls_shift/su_max 0.264 _refine_ls_shift/su_mean 0.018 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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1_1 C 0.2040(3) -0.0085(3) 0.2389(3) 0.0341(8) Uani 1 1 d . . . H1_1 H 0.1927 -0.0640 0.2574 0.041 Uiso 1 1 calc R . . C2_1 C 0.2734(3) -0.0087(3) 0.2053(3) 0.0353(9) Uani 1 1 d . . . H2_1 H 0.2534 -0.0639 0.1473 0.042 Uiso 1 1 calc R . . C3_1 C 0.2897(3) 0.0753(3) 0.1727(3) 0.0325(8) Uani 1 1 d . . . H3_1 H 0.3109 0.1314 0.2302 0.039 Uiso 1 1 calc R . . C4_1 C 0.2090(3) 0.0784(3) 0.0914(3) 0.0314(8) Uani 1 1 d . . . H4_1 H 0.1916 0.0280 0.0297 0.038 Uiso 1 1 calc R . . C5_1 C 0.1389(3) 0.0713(3) 0.1248(3) 0.0321(8) Uani 1 1 d . . . H5_1 H 0.1529 0.1274 0.1796 0.039 Uiso 1 1 calc R . . C6_1 C 0.0546(3) 0.0594(5) 0.0403(4) 0.0514(13) Uani 1 1 d . . . H6A_1 H 0.0583 0.1095 0.0126 0.062 Uiso 1 1 calc R . . H6B_1 H 0.0388 0.0017 -0.0122 0.062 Uiso 1 1 calc R . . O6_1 O -0.0066(3) 0.0589(5) 0.0745(4) 0.0726(14) Uani 1 1 d . . . O2_1 O 0.3473(2) -0.0146(3) 0.2815(3) 0.0444(8) Uani 1 1 d . . . O3_1 O 0.3504(2) 0.0724(3) 0.1356(3) 0.0469(8) Uani 1 1 d . . . O4_1 O 0.2249(2) 0.1656(2) 0.0755(2) 0.0347(6) Uani 1 1 d . . . O5_1 O 0.1303(2) -0.0078(3) 0.1582(3) 0.0378(7) Uani 1 1 d . . . C1_2 C 0.2064(3) 0.1683(3) -0.0230(3) 0.0332(8) Uani 1 1 d . . . H1_2 H 0.1922 0.1055 -0.0674 0.040 Uiso 1 1 calc R . . C2_2 C 0.2851(3) 0.2271(3) -0.0174(4) 0.0358(9) Uani 1 1 d . . . H2_2 H 0.2732 0.2314 -0.0839 0.043 Uiso 1 1 calc R . . C3_2 C 0.3072(3) 0.3239(3) 0.0536(4) 0.0334(8) Uani 1 1 d . . . H3_2 H 0.3185 0.3211 0.1205 0.040 Uiso 1 1 calc R . . C4_2 C 0.2334(3) 0.3632(3) 0.0140(3) 0.0287(8) Uani 1 1 d . . . H4_2 H 0.2266 0.3723 -0.0495 0.034 Uiso 1 1 calc R . . C5_2 C 0.1520(3) 0.2985(3) -0.0019(3) 0.0327(8) Uani 1 1 d . . . H5_2 H 0.1556 0.2984 0.0633 0.039 Uiso 1 1 calc R . . C6_2 C 0.0751(3) 0.3266(4) -0.0578(4) 0.0414(10) Uani 1 1 d . . . H6A_2 H 0.0253 0.2814 -0.0698 0.050 Uiso 1 1 calc R . . H6B_2 H 0.0774 0.3858 -0.0174 0.050 Uiso 1 1 calc R . . O2_2 O 0.3519(2) 0.1855(3) 0.0132(3) 0.0463(8) Uani 1 1 d . . . O3_2 O 0.3796(2) 0.3815(3) 0.0573(3) 0.0454(8) Uani 1 1 d . . . O4_2 O 0.2528(2) 0.4513(2) 0.0863(2) 0.0335(6) Uani 1 1 d . . . O5_2 O 0.1386(2) 0.2056(3) -0.0602(3) 0.0383(7) Uani 1 1 d . . . O6_2 O 0.0700(3) 0.3334(3) -0.1505(3) 0.0513(9) Uani 1 1 d . . . C1_3 C 0.2393(3) 0.5261(3) 0.0500(3) 0.0319(8) Uani 1 1 d . . . H1_3 H 0.2208 0.5054 -0.0222 0.038 Uiso 1 1 calc R . . C2_3 C 0.3219(3) 0.6041(3) 0.1005(3) 0.0323(8) Uani 1 1 d . . . H2_3 H 0.3130 0.6536 0.0707 0.039 Uiso 1 1 calc R . . C3_3 C 0.3491(3) 0.6436(3) 0.2120(3) 0.0303(8) Uani 1 1 d . . . H3_3 H 0.3596 0.5958 0.2439 0.036 Uiso 1 1 calc R . . C4_3 C 0.2784(2) 0.6784(3) 0.2239(3) 0.0293(8) Uani 1 1 d . . . H4_3 H 0.2688 0.7272 0.1933 0.035 Uiso 1 1 calc R . . C5_3 C 0.1979(3) 0.5961(3) 0.1729(3) 0.0359(9) Uani 1 1 d . . . H5_3 H 0.2076 0.5481 0.2048 0.043 Uiso 1 1 calc R . . C6_3 C 0.1233(3) 0.6254(5) 0.1775(4) 0.0522(14) Uani 1 1 d . . . H6A_3 H 0.0735 0.5730 0.1413 0.063 Uiso 1 1 calc R . . H6B_3 H 0.1331 0.6467 0.2463 0.063 Uiso 1 1 calc R . . O2_3 O 0.3842(2) 0.5688(3) 0.0821(3) 0.0401(7) Uani 1 1 d . . . O3_3 O 0.4232(2) 0.7205(3) 0.2571(3) 0.0420(7) Uani 1 1 d . . . O4_3 O 0.3015(2) 0.7135(2) 0.3283(2) 0.0301(6) Uani 1 1 d . . . O5_3 O 0.1765(2) 0.5589(3) 0.0687(3) 0.0395(7) Uani 1 1 d . . . O6_3 O 0.1109(3) 0.6971(5) 0.1351(4) 0.0739(15) Uani 1 1 d . . . C1_4 C 0.3008(3) 0.8061(3) 0.3656(3) 0.0303(8) Uani 1 1 d . . . H1_4 H 0.2953 0.8361 0.3145 0.036 Uiso 1 1 calc R . . C2_4 C 0.3851(3) 0.8569(3) 0.4577(3) 0.0288(8) Uani 1 1 d . . . H2_4 H 0.3851 0.9206 0.4841 0.035 Uiso 1 1 calc R . . C3_4 C 0.3937(2) 0.8101(3) 0.5375(3) 0.0290(8) Uani 1 1 d . . . H3_4 H 0.3947 0.7464 0.5127 0.035 Uiso 1 1 calc R . . C4_4 C 0.3191(2) 0.8092(3) 0.5596(3) 0.0262(7) Uani 1 1 d . . . H4_4 H 0.3234 0.8723 0.5950 0.031 Uiso 1 1 calc R . . C5_4 C 0.2347(2) 0.7687(3) 0.4656(3) 0.0285(7) Uani 1 1 d . . . H5_4 H 0.2246 0.7019 0.4391 0.034 Uiso 1 1 calc R . . C6_4 C 0.1621(3) 0.7872(4) 0.4864(4) 0.0396(10) Uani 1 1 d . . . H6A_4 H 0.1106 0.7628 0.4244 0.047 Uiso 1 1 calc R . . H6B_4 H 0.1562 0.7551 0.5316 0.047 Uiso 1 1 calc R . . O2_4 O 0.4527(2) 0.8593(3) 0.4321(3) 0.0375(7) Uani 1 1 d . . . O3_4 O 0.4695(2) 0.8595(3) 0.6265(3) 0.0432(8) Uani 1 1 d . . . O4_4 O 0.3238(2) 0.7525(2) 0.6237(2) 0.0320(6) Uani 1 1 d . . . O5_4 O 0.2341(2) 0.8102(3) 0.3900(2) 0.0335(6) Uani 1 1 d . . . O6_4 O 0.1745(3) 0.8835(3) 0.5291(3) 0.0509(9) Uani 1 1 d . . . C1_5 C 0.3184(3) 0.7879(3) 0.7136(3) 0.0329(8) Uani 1 1 d . . . H1_5 H 0.3170 0.8522 0.7230 0.039 Uiso 1 1 calc R . . C2_5 C 0.3959(3) 0.7840(3) 0.7999(3) 0.0338(8) Uani 1 1 d . . . H2_5 H 0.3929 0.8095 0.8622 0.041 Uiso 1 1 calc R . . C3_5 C 0.3976(3) 0.6844(3) 0.7880(3) 0.0315(8) Uani 1 1 d . . . H3_5 H 0.4025 0.6585 0.7270 0.038 Uiso 1 1 calc R . . C4_5 C 0.3158(3) 0.6286(3) 0.7805(3) 0.0294(8) Uani 1 1 d . . . H4_5 H 0.3129 0.6502 0.8436 0.035 Uiso 1 1 calc R . . C5_5 C 0.2399(3) 0.6389(3) 0.6941(4) 0.0350(9) Uani 1 1 d . . . H5_5 H 0.2406 0.6119 0.6307 0.042 Uiso 1 1 calc R . . C6_5 C 0.1569(3) 0.5917(5) 0.6894(5) 0.0538(13) Uani 1 1 d . . . H6A_5 H 0.1536 0.5276 0.6851 0.065 Uiso 1 1 calc R . . H6B_5 H 0.1538 0.6219 0.7497 0.065 Uiso 1 1 calc R . . O2_5 O 0.4703(2) 0.8379(3) 0.8055(3) 0.0448(8) Uani 1 1 d . . . O3_5 O 0.4671(2) 0.6802(3) 0.8720(3) 0.0413(7) Uani 1 1 d . . . O4_5 O 0.3155(2) 0.5338(2) 0.7594(2) 0.0301(6) Uani 1 1 d . . . O5_5 O 0.2446(2) 0.7348(3) 0.7092(3) 0.0387(7) Uani 1 1 d . . . O6_5 O 0.0882(3) 0.5962(4) 0.6042(4) 0.0746(14) Uani 1 1 d . . . C1_6 C 0.3060(3) 0.4870(3) 0.8260(3) 0.0290(8) Uani 1 1 d . . . H1_6 H 0.3105 0.5319 0.8851 0.035 Uiso 1 1 calc R . . C2_6 C 0.3777(3) 0.4420(3) 0.8575(3) 0.0306(8) Uani 1 1 d . . . H2_6 H 0.3714 0.4091 0.9028 0.037 Uiso 1 1 calc R . . C3_6 C 0.3698(3) 0.3717(3) 0.7658(3) 0.0305(8) Uani 1 1 d . . . H3_6 H 0.3751 0.4028 0.7189 0.037 Uiso 1 1 calc R . . C4_6 C 0.2841(2) 0.3006(3) 0.7166(3) 0.0280(7) Uani 1 1 d . . . H4_6 H 0.2808 0.2659 0.7615 0.034 Uiso 1 1 calc R . . C5_6 C 0.2138(3) 0.3476(3) 0.6918(3) 0.0317(8) Uani 1 1 d . . . H5_6 H 0.2127 0.3751 0.6401 0.038 Uiso 1 1 calc R . . C6_6 C 0.1279(3) 0.2808(4) 0.6558(4) 0.0431(10) Uani 1 1 d . . . H6A_6 H 0.0864 0.3147 0.6451 0.052 Uiso 1 1 calc R . . H6B_6 H 0.1131 0.2354 0.5925 0.052 Uiso 1 1 calc R . . O2_6 O 0.4570(2) 0.5096(3) 0.9094(3) 0.0394(7) Uani 1 1 d . . . O3_6 O 0.4354(2) 0.3284(3) 0.7965(3) 0.0485(9) Uani 1 1 d . . . O4_6 O 0.2747(2) 0.2383(2) 0.6256(2) 0.0333(6) Uani 1 1 d . . . O5_6 O 0.2275(2) 0.4192(2) 0.7795(3) 0.0348(6) Uani 1 1 d . . . O6_6 O 0.1261(3) 0.2339(3) 0.7258(4) 0.0557(10) Uani 1 1 d . . . C1_7 C 0.2545(3) 0.1429(3) 0.6119(3) 0.0336(8) Uani 1 1 d . . . H1_7 H 0.2541 0.1341 0.6728 0.040 Uiso 1 1 calc R . . C2_7 C 0.3216(3) 0.1034(3) 0.5953(3) 0.0349(9) Uani 1 1 d . . . H2_7 H 0.3097 0.0381 0.5909 0.042 Uiso 1 1 calc R . . C3_7 C 0.3203(3) 0.1123(3) 0.4984(3) 0.0312(8) Uani 1 1 d . . . H3_7 H 0.3317 0.1776 0.5022 0.037 Uiso 1 1 calc R . . C4_7 C 0.2336(3) 0.0578(3) 0.4126(3) 0.0301(8) Uani 1 1 d . . . H4_7 H 0.2232 -0.0080 0.4062 0.036 Uiso 1 1 calc R . . C5_7 C 0.1671(3) 0.0956(4) 0.4343(3) 0.0372(9) Uani 1 1 d . . . H5_7 H 0.1731 0.1589 0.4315 0.045 Uiso 1 1 calc R . . C6_7 C 0.0785(3) 0.0353(4) 0.3608(4) 0.0493(12) Uani 1 1 d . . . H6A_7 H 0.0381 0.0638 0.3727 0.059 Uiso 1 1 calc R . . H6B_7 H 0.0695 0.0296 0.2931 0.059 Uiso 1 1 calc R . . O2_7 O 0.4018(2) 0.1531(3) 0.6764(3) 0.0453(8) Uani 1 1 d . . . O3_7 O 0.3808(2) 0.0740(3) 0.4785(3) 0.0449(8) Uani 1 1 d . . . O4_7 O 0.2317(2) 0.0712(2) 0.3224(2) 0.0342(6) Uani 1 1 d . . . O5_7 O 0.1750(2) 0.0946(3) 0.5312(3) 0.0396(7) Uani 1 1 d . . . O6_7 O 0.0664(3) -0.0559(3) 0.3725(4) 0.0590(10) Uani 1 1 d . . . C1_8 C 0.7301(3) 0.2777(3) 0.8580(3) 0.0330(8) Uani 1 1 d . . . H1_8 H 0.7310 0.2170 0.8669 0.040 Uiso 1 1 calc R . . C2_8 C 0.6628(3) 0.3096(3) 0.8823(3) 0.0355(9) Uani 1 1 d . . . H2_8 H 0.6753 0.3121 0.9510 0.043 Uiso 1 1 calc R . . C3_8 C 0.6620(3) 0.4046(3) 0.8732(3) 0.0342(9) Uani 1 1 d . . . H3_8 H 0.6492 0.4032 0.8047 0.041 Uiso 1 1 calc R . . C4_8 C 0.7489(3) 0.4712(3) 0.9457(3) 0.0297(8) Uani 1 1 d . . . H4_8 H 0.7600 0.4756 1.0144 0.036 Uiso 1 1 calc R . . C5_8 C 0.8162(3) 0.4358(3) 0.9228(3) 0.0332(8) Uani 1 1 d . . . H5_8 H 0.8096 0.4392 0.8574 0.040 Uiso 1 1 calc R . . C6_8 C 0.9045(3) 0.4907(4) 1.0024(4) 0.0454(11) Uani 1 1 d . . . H6A_8 H 0.9447 0.4687 0.9835 0.055 Uiso 1 1 calc R . . H6B_8 H 0.9129 0.5553 1.0066 0.055 Uiso 1 1 calc R . . O2_8 O 0.5826(2) 0.2438(3) 0.8158(3) 0.0445(8) Uani 1 1 d . . . O3_8 O 0.6024(2) 0.4369(3) 0.9001(3) 0.0443(8) Uani 1 1 d . . . O4_8 O 0.7501(2) 0.5597(2) 0.9330(2) 0.0341(6) Uani 1 1 d . . . O5_8 O 0.8096(2) 0.3421(3) 0.9236(3) 0.0383(7) Uani 1 1 d . . . O6_8 O 0.9187(2) 0.4823(3) 1.0980(3) 0.0523(9) Uani 1 1 d . . . C1_9 C 0.7785(3) 0.6375(3) 1.0201(3) 0.0327(8) Uani 1 1 d . . . H1_9 H 0.7891 0.6159 1.0779 0.039 Uiso 1 1 calc R . . C2_9 C 0.7100(3) 0.6863(3) 1.0059(3) 0.0355(9) Uani 1 1 d . . . H2_9 H 0.7299 0.7393 1.0661 0.043 Uiso 1 1 calc R . . C3_9 C 0.6942(3) 0.7228(3) 0.9173(3) 0.0338(8) Uani 1 1 d . . . H3_9 H 0.6738 0.6709 0.8560 0.041 Uiso 1 1 calc R . . C4_9 C 0.7769(3) 0.7864(3) 0.9370(3) 0.0324(8) Uani 1 1 d . . . H4_9 H 0.7940 0.8420 0.9937 0.039 Uiso 1 1 calc R . . C5_9 C 0.8457(3) 0.7379(4) 0.9578(4) 0.0385(9) Uani 1 1 d . . . H5_9 H 0.8313 0.6879 0.8970 0.046 Uiso 1 1 calc R . . C6_9 C 0.9311(3) 0.8020(5) 0.9898(5) 0.0604(17) Uani 1 1 d . . . H6A_9 H 0.9728 0.7682 1.0019 0.073 Uiso 1 1 calc R . . H6B_9 H 0.9301 0.8283 0.9379 0.073 Uiso 1 1 calc R . . O2_9 O 0.6356(2) 0.6262(3) 0.9937(3) 0.0433(7) Uani 1 1 d . . . O3_9 O 0.6333(2) 0.7720(3) 0.9081(3) 0.0454(8) Uani 1 1 d . . . O4_9 O 0.7639(2) 0.8115(2) 0.8491(2) 0.0335(6) Uani 1 1 d . . . O5_9 O 0.8536(2) 0.6988(3) 1.0366(3) 0.0398(7) Uani 1 1 d . . . O6_9 O 0.9517(3) 0.8752(4) 1.0812(4) 0.0788(16) Uani 1 1 d . . . C1_10 C 0.7846(3) 0.9070(3) 0.8578(3) 0.0322(8) Uani 1 1 d . . . H1_10 H 0.7986 0.9446 0.9254 0.039 Uiso 1 1 calc R . . C2_10 C 0.7076(3) 0.9237(3) 0.7830(3) 0.0333(8) Uani 1 1 d . . . H2_10 H 0.7205 0.9886 0.7858 0.040 Uiso 1 1 calc R . . C3_10 C 0.6857(3) 0.8620(3) 0.6788(3) 0.0322(8) Uani 1 1 d . . . H3_10 H 0.6719 0.7968 0.6747 0.039 Uiso 1 1 calc R . . C4_10 C 0.7609(3) 0.8856(3) 0.6575(3) 0.0292(8) Uani 1 1 d . . . H4_10 H 0.7698 0.9478 0.6517 0.035 Uiso 1 1 calc R . . C5_10 C 0.8410(3) 0.8779(3) 0.7401(3) 0.0314(8) Uani 1 1 d . . . H5_10 H 0.8350 0.8129 0.7364 0.038 Uiso 1 1 calc R . . C6_10 C 0.9195(3) 0.9162(3) 0.7308(4) 0.0371(9) Uani 1 1 d . . . H6A_10 H 0.9685 0.9158 0.7875 0.045 Uiso 1 1 calc R . . H6B_10 H 0.9176 0.8771 0.6707 0.045 Uiso 1 1 calc R . . O2_10 O 0.6385(2) 0.9031(3) 0.8054(3) 0.0435(7) Uani 1 1 d . . . O3_10 O 0.6164(2) 0.8797(3) 0.6058(3) 0.0438(8) Uani 1 1 d . . . O4_10 O 0.7410(2) 0.8177(2) 0.5645(3) 0.0348(6) Uani 1 1 d . . . O5_10 O 0.8536(2) 0.9310(3) 0.8372(2) 0.0355(6) Uani 1 1 d . . . O6_10 O 0.9260(3) 1.0073(3) 0.7271(4) 0.0575(10) Uani 1 1 d . . . C1_11 C 0.7560(3) 0.8501(3) 0.4923(3) 0.0365(9) Uani 1 1 d . . . H1_11 H 0.7744 0.9178 0.5167 0.044 Uiso 1 1 calc R . . C2_11 C 0.6741(3) 0.8177(3) 0.3950(3) 0.0370(9) Uani 1 1 d . . . H2_11 H 0.6840 0.8449 0.3476 0.044 Uiso 1 1 calc R . . C3_11 C 0.6469(3) 0.7130(3) 0.3494(3) 0.0316(8) Uani 1 1 d . . . H3_11 H 0.6366 0.6842 0.3957 0.038 Uiso 1 1 calc R . . C4_11 C 0.7184(3) 0.6860(3) 0.3325(3) 0.0322(8) Uani 1 1 d . . . H4_11 H 0.7293 0.7148 0.2866 0.039 Uiso 1 1 calc R . . C5_11 C 0.7974(3) 0.7184(4) 0.4342(4) 0.0440(11) Uani 1 1 d . . . H5_11 H 0.7855 0.6898 0.4798 0.053 Uiso 1 1 calc R . . C6_11 C 0.8737(4) 0.6956(6) 0.4258(6) 0.072(2) Uani 1 1 d . . . H6A_11 H 0.9228 0.7236 0.4899 0.087 Uiso 1 1 calc R . . H6B_11 H 0.8647 0.6292 0.4069 0.087 Uiso 1 1 calc R . . O6_11 O 0.8873(4) 0.7295(5) 0.3529(7) 0.098(2) Uani 1 1 d . . . O2_11 O 0.6110(2) 0.8503(3) 0.4138(3) 0.0402(7) Uani 1 1 d . . . O3_11 O 0.5720(2) 0.6858(3) 0.2578(3) 0.0458(8) Uani 1 1 d . . . O4_11 O 0.6937(2) 0.5872(2) 0.2906(2) 0.0317(6) Uani 1 1 d . . . O5_11 O 0.8188(2) 0.8176(3) 0.4750(3) 0.0452(8) Uani 1 1 d . . . C1_12 C 0.6940(3) 0.5507(3) 0.1977(3) 0.0298(8) Uani 1 1 d . . . H1_12 H 0.7003 0.6007 0.1696 0.036 Uiso 1 1 calc R . . C2_12 C 0.6096(3) 0.4785(3) 0.1272(3) 0.0311(8) Uani 1 1 d . . . H2_12 H 0.6090 0.4528 0.0626 0.037 Uiso 1 1 calc R . . C3_12 C 0.5990(3) 0.4011(3) 0.1707(3) 0.0320(8) Uani 1 1 d . . . H3_12 H 0.5980 0.4256 0.2345 0.038 Uiso 1 1 calc R . . C4_12 C 0.6729(2) 0.3604(3) 0.1871(3) 0.0274(7) Uani 1 1 d . . . H4_12 H 0.6692 0.3278 0.1225 0.033 Uiso 1 1 calc R . . C5_12 C 0.7575(3) 0.4352(3) 0.2495(3) 0.0337(8) Uani 1 1 d . . . H5_12 H 0.7652 0.4595 0.3179 0.040 Uiso 1 1 calc R . . C6_12 C 0.8308(3) 0.3982(4) 0.2517(5) 0.0499(12) Uani 1 1 d . . . H6A_12 H 0.8821 0.4487 0.2875 0.060 Uiso 1 1 calc R . . H6B_12 H 0.8360 0.3535 0.2873 0.060 Uiso 1 1 calc R . . O2_12 O 0.5433(2) 0.5204(3) 0.1129(3) 0.0388(7) Uani 1 1 d . . . O3_12 O 0.5238(2) 0.3294(3) 0.1038(3) 0.0481(8) Uani 1 1 d . . . O4_12 O 0.6661(2) 0.2959(2) 0.2396(2) 0.0339(6) Uani 1 1 d . . . O5_12 O 0.7606(2) 0.5099(2) 0.2083(3) 0.0356(6) Uani 1 1 d . . . O6_12 O 0.8204(3) 0.3555(4) 0.1534(5) 0.0684(13) Uani 1 1 d . . . C1_13 C 0.6735(3) 0.2064(3) 0.2035(3) 0.0348(9) Uani 1 1 d . . . H1_13 H 0.6758 0.1997 0.1399 0.042 Uiso 1 1 calc R . . C2_13 C 0.5954(3) 0.1350(3) 0.1856(3) 0.0365(9) Uani 1 1 d . . . H2_13 H 0.5994 0.0731 0.1590 0.044 Uiso 1 1 calc R . . C3_13 C 0.5926(3) 0.1432(3) 0.2848(3) 0.0310(8) Uani 1 1 d . . . H3_13 H 0.5862 0.2038 0.3112 0.037 Uiso 1 1 calc R . . C4_13 C 0.6747(3) 0.1324(3) 0.3594(3) 0.0316(8) Uani 1 1 d . . . H4_13 H 0.6785 0.0695 0.3375 0.038 Uiso 1 1 calc R . . C5_13 C 0.7503(3) 0.2038(4) 0.3691(4) 0.0407(10) Uani 1 1 d . . . H5_13 H 0.7482 0.2662 0.3973 0.049 Uiso 1 1 calc R . . C6_13 C 0.8336(4) 0.1920(7) 0.4340(6) 0.0685(19) Uani 1 1 d . . . H6A_13 H 0.8344 0.1871 0.4961 0.082 Uiso 1 1 calc R . . H6B_13 H 0.8405 0.1354 0.4002 0.082 Uiso 1 1 calc R . . O2_13 O 0.5218(3) 0.1473(3) 0.1144(3) 0.0477(8) Uani 1 1 d . . . O3_13 O 0.5222(2) 0.0712(3) 0.2675(3) 0.0426(7) Uani 1 1 d . . . O4_13 O 0.6729(2) 0.1511(2) 0.4538(2) 0.0318(6) Uani 1 1 d . . . O5_13 O 0.7467(2) 0.1938(3) 0.2716(3) 0.0455(8) Uani 1 1 d . . . O6_13 O 0.9026(4) 0.2702(7) 0.4556(6) 0.105(2) Uani 1 1 d . . . C1_14 C 0.6797(3) 0.0814(3) 0.4996(3) 0.0285(7) Uani 1 1 d . . . H1_14 H 0.6749 0.0244 0.4520 0.034 Uiso 1 1 calc R . . C2_14 C 0.6072(3) 0.0648(3) 0.5268(3) 0.0295(8) Uani 1 1 d . . . H2_14 H 0.6111 0.0162 0.5584 0.035 Uiso 1 1 calc R . . C3_14 C 0.6150(3) 0.1536(3) 0.6011(3) 0.0304(8) Uani 1 1 d . . . H3_14 H 0.6113 0.2027 0.5702 0.037 Uiso 1 1 calc R . . C4_14 C 0.6998(2) 0.1816(3) 0.6925(3) 0.0271(7) Uani 1 1 d . . . H4_14 H 0.7017 0.1357 0.7274 0.032 Uiso 1 1 calc R . . C5_14 C 0.7715(2) 0.1905(3) 0.6622(3) 0.0296(8) Uani 1 1 d . . . H5_14 H 0.7735 0.2423 0.6355 0.036 Uiso 1 1 calc R . . C6_14 C 0.8568(3) 0.2064(4) 0.7491(4) 0.0388(9) Uani 1 1 d . . . H6A_14 H 0.8987 0.2071 0.7249 0.047 Uiso 1 1 calc R . . H6B_14 H 0.8719 0.2663 0.7980 0.047 Uiso 1 1 calc R . . O2_14 O 0.5290(2) 0.0352(3) 0.4391(3) 0.0385(7) Uani 1 1 d . . . O3_14 O 0.5477(2) 0.1371(3) 0.6271(3) 0.0471(8) Uani 1 1 d . . . O4_14 O 0.7094(2) 0.2699(2) 0.7569(2) 0.0321(6) Uani 1 1 d . . . O5_14 O 0.7576(2) 0.1068(3) 0.5864(2) 0.0339(6) Uani 1 1 d . . . O6_14 O 0.8565(2) 0.1366(3) 0.7959(3) 0.0459(8) Uani 1 1 d . . . O_15 O 0.0268(3) 0.7893(4) 0.2218(3) 0.0790(15) Uani 1 1 d . . . O_16 O 0.9675(3) 0.6319(4) 0.2630(4) 0.0759(14) Uani 1 1 d . . . O_17 O 1.0483(4) 1.0480(4) 0.6668(6) 0.0915(19) Uani 1 1 d . . . O_18 O 0.9061(3) 0.1733(4) 0.9947(3) 0.0719(13) Uani 1 1 d . . . O_19 O 0.7884(5) 0.1729(5) 0.0629(6) 0.0930(18) Uani 1 1 d . . . O_20 O 0.4677(5) 0.0280(4) 0.7507(5) 0.098(2) Uani 1 1 d . . . OA_21 O 0.484(2) 0.226(2) 0.922(2) 0.145(11) Uiso 0.50 1 d P . . OB_21 O 0.5096(8) 0.1983(7) 0.9264(6) 0.061(2) Uani 0.50 1 d P . . O_22 O 0.1693(5) 0.9508(5) 0.7078(5) 0.0929(17) Uani 1 1 d . . . OA_23 O 0.4747(9) 0.7146(9) 0.0619(9) 0.079(3) Uiso 0.50 1 d P . . OB_23 O 0.4414(11) 0.7303(11) 0.0482(12) 0.093(4) Uiso 0.50 1 d P . . O_24 O 0.0075(5) 0.3540(5) 0.1216(5) 0.0938(17) Uani 1 1 d . . . O_25 O 0.9522(12) 0.4522(12) 0.563(2) 0.277(15) Uani 1 1 d . . . O_26 O 0.0644(6) 0.5512(7) 0.4015(6) 0.110(2) Uani 1 1 d . . . OA_27 O 0.0911(19) 0.787(2) 0.725(2) 0.146(7) Uiso 0.50 1 d P . . OB_27 O 0.0552(8) 0.7641(9) 0.6687(10) 0.076(3) Uiso 0.50 1 d P . . O_28 O 0.9720(6) 0.7097(8) 0.7745(8) 0.123(3) Uani 1 1 d . . . OA_29 O 0.5546(9) 0.8942(9) 0.2355(9) 0.081(3) Uiso 0.50 1 d P . . OB_29 O 0.513(2) 0.880(2) 0.235(2) 0.157(9) Uiso 0.50 1 d P . . O_30 O 0.0917(8) 0.6817(9) 0.9409(7) 0.138(4) Uani 1 1 d . . . O_31 O 0.3804(15) 0.8603(11) 0.155(2) 0.211(8) Uani 1 1 d . . . O_32 O 0.5700(14) 0.9328(13) 0.0055(12) 0.209(8) Uani 1 1 d . . . O_33 O 0.9532(7) 0.9374(9) 0.4455(11) 0.150(4) Uani 1 1 d . . . OA_34 O 0.3297(11) 0.0635(13) 0.8318(13) 0.102(4) Uiso 0.50 1 d P . . OB_34 O 0.3517(19) 0.033(2) 0.857(2) 0.146(8) Uiso 0.50 1 d P . . O_35 O 0.4181(13) 0.9579(15) 0.0122(15) 0.122(5) Uiso 0.50 1 d P . . O_36 O 0.6288(7) 0.0590(8) 0.9265(9) 0.140(4) Uani 1 1 d . . . O_37 O 0.0360(13) 0.4911(15) 0.8230(15) 0.123(5) Uiso 0.50 1 d P . . O_38 O 0.9935(14) 0.2332(16) 0.3599(16) 0.127(5) Uiso 0.50 1 d P . . C4A_39 C 0.5271(9) 0.5088(11) 0.4765(12) 0.073(4) Uiso 0.40 1 d PDU A 1 C5A_39 C 0.6747(7) 0.5932(9) 0.5954(9) 0.072(4) Uiso 0.40 1 d PDU A 1 H5A_39 H 0.6542 0.6368 0.6239 0.086 Uiso 0.40 1 calc PR A 1 C6A_39 C 0.7606(8) 0.6050(10) 0.6340(11) 0.081(5) Uiso 0.40 1 d PDU A 1 H6A_39 H 0.7975 0.6574 0.6871 0.097 Uiso 0.40 1 calc PR A 1 C7A_39 C 0.7915(6) 0.5387(9) 0.5937(10) 0.056(3) Uiso 0.40 1 d PDU A 1 C8A_39 C 0.7369(6) 0.4630(10) 0.5105(11) 0.064(4) Uiso 0.40 1 d PDU A 1 H8A_39 H 0.7575 0.4203 0.4811 0.077 Uiso 0.40 1 calc PR A 1 C9A_39 C 0.6501(6) 0.4518(9) 0.4712(11) 0.073(4) Uiso 0.40 1 d PDU A 1 C10A_39 C 0.6195(6) 0.5162(8) 0.5142(9) 0.054(3) Uiso 0.40 1 d PDU A 1 OHA_39 O 0.8741(7) 0.5512(12) 0.6231(14) 0.089(4) Uiso 0.40 1 d PDU A 1 C11A_39 C 0.5030(18) 0.5942(18) 0.444(3) 0.092(7) Uiso 0.40 1 d PDU A 1 H11A_39 H 0.5442 0.6504 0.4920 0.138 Uiso 0.40 1 calc PR A 1 H11B_39 H 0.4490 0.5952 0.4401 0.138 Uiso 0.40 1 calc PR A 1 H11C_39 H 0.5012 0.5888 0.3797 0.138 Uiso 0.40 1 calc PR A 1 C2A_39 C 0.5062(8) 0.3549(10) 0.3588(11) 0.083(5) Uiso 0.40 1 d PDU A 1 O2A_39 O 0.4603(11) 0.2941(13) 0.2816(13) 0.105(6) Uiso 0.40 1 d PDU A 1 O1A_39 O 0.5906(8) 0.3743(12) 0.3897(14) 0.116(6) Uiso 0.40 1 d PDU A 1 C3A_39 C 0.4739(10) 0.4192(11) 0.4109(12) 0.069(4) Uiso 0.40 1 d PDU A 1 H3A_39 H 0.4284 0.4304 0.3576 0.083 Uiso 0.40 1 calc PR A 1 C6B_39 C 0.2028(7) 0.3181(10) 0.3349(11) 0.075(5) Uiso 0.40 1 d PDU A 1 H6B_39 H 0.1645 0.2658 0.2827 0.089 Uiso 0.40 1 calc PR A 1 C5B_39 C 0.2873(7) 0.3255(9) 0.3729(9) 0.081(5) Uiso 0.40 1 d PDU A 1 H5B_39 H 0.3048 0.2796 0.3427 0.097 Uiso 0.40 1 calc PR A 1 C10B_39 C 0.3470(6) 0.3991(7) 0.4544(8) 0.048(3) Uiso 0.40 1 d PDU A 1 C9B_39 C 0.3192(6) 0.4712(9) 0.4888(12) 0.075(4) Uiso 0.40 1 d PDU A 1 C8B_39 C 0.2332(7) 0.4606(12) 0.4567(13) 0.078(5) Uiso 0.40 1 d PDU A 1 H8B_39 H 0.2155 0.5028 0.4914 0.094 Uiso 0.40 1 calc PR A 1 C7B_39 C 0.1744(6) 0.3877(11) 0.3735(11) 0.054(5) Uiso 0.40 1 d PDU A 1 C4B_39 C 0.4387(8) 0.4047(9) 0.4884(11) 0.064(4) Uiso 0.40 1 d PDU A 1 OHB_39 O 0.0919(6) 0.3805(10) 0.3335(12) 0.050(3) Uiso 0.40 1 d PDU A 1 C11B_39 C 0.456(3) 0.324(2) 0.528(3) 0.128(10) Uiso 0.40 1 d PDU A 1 H11D_39 H 0.5139 0.3263 0.5499 0.192 Uiso 0.40 1 calc PR A 1 H11E_39 H 0.4216 0.2665 0.4762 0.192 Uiso 0.40 1 calc PR A 1 H11F_39 H 0.4428 0.3283 0.5834 0.192 Uiso 0.40 1 calc PR A 1 C2B_39 C 0.4624(8) 0.5689(11) 0.5965(13) 0.073(4) Uiso 0.40 1 d PDU A 1 O2B_39 O 0.5044(18) 0.642(3) 0.661(5) 0.49(8) Uiso 0.40 1 d PDU A 1 O1B_39 O 0.3783(7) 0.5506(10) 0.5645(12) 0.091(4) Uiso 0.40 1 d PDU A 1 C3B_39 C 0.4985(10) 0.5025(13) 0.554(2) 0.083(10) Uiso 0.40 1 d PDU A 1 H3B_39 H 0.5449 0.4954 0.6104 0.099 Uiso 0.40 1 calc PR A 1 O1A_40 O 0.6308(9) 0.6135(11) 0.6522(16) 0.105(6) Uiso 0.35 1 d PDU B 2 C4A_40 C 0.5358(12) 0.4171(14) 0.534(2) 0.119(11) Uiso 0.35 1 d PDU B 2 C5A_40 C 0.6691(12) 0.3962(13) 0.5466(19) 0.137(14) Uiso 0.35 1 d PDU B 2 H5A_40 H 0.6397 0.3353 0.5068 0.165 Uiso 0.35 1 calc PR B 2 C6A_40 C 0.7546(12) 0.4275(13) 0.5785(19) 0.113(10) Uiso 0.35 1 d PDU B 2 H6A_40 H 0.7833 0.3858 0.5651 0.136 Uiso 0.35 1 calc PR B 2 C7A_40 C 0.7983(10) 0.5203(14) 0.630(2) 0.091(14) Uiso 0.35 1 d PDU B 2 C8A_40 C 0.7580(8) 0.5810(11) 0.6614(14) 0.061(4) Uiso 0.35 1 d PDU B 2 H8A_40 H 0.7877 0.6413 0.7031 0.073 Uiso 0.35 1 calc PR B 2 C9A_40 C 0.6714(9) 0.5486(12) 0.628(2) 0.115(10) Uiso 0.35 1 d PDU B 2 C10A_40 C 0.6275(10) 0.4562(12) 0.5746(18) 0.099(9) Uiso 0.35 1 d PDU B 2 C11A_40 C 0.527(6) 0.310(3) 0.496(6) 0.19(2) Uiso 0.35 1 d PDU B 2 H11A_40 H 0.4696 0.2752 0.4702 0.278 Uiso 0.35 1 calc PR B 2 H11B_40 H 0.5617 0.2920 0.5502 0.278 Uiso 0.35 1 calc PR B 2 H11C_40 H 0.5442 0.2979 0.4438 0.278 Uiso 0.35 1 calc PR B 2 OHA_40 O 0.8820(9) 0.5506(18) 0.669(2) 0.099(8) Uiso 0.35 1 d PDU B 2 O2A_40 O 0.5224(13) 0.6350(14) 0.6791(18) 0.104(6) Uiso 0.35 1 d PDU B 2 C2A_40 C 0.5492(9) 0.5857(12) 0.6344(14) 0.097(7) Uiso 0.35 1 d PDU B 2 C3A_40 C 0.4971(10) 0.4915(13) 0.5666(15) 0.069(9) Uiso 0.35 1 d PDU B 2 H3A_40 H 0.4568 0.4665 0.5887 0.083 Uiso 0.35 1 calc PR B 2 C4B_40 C 0.4503(12) 0.4971(14) 0.4589(17) 0.105(9) Uiso 0.35 1 d PDU B 2 C5B_40 C 0.3207(11) 0.5328(14) 0.4552(16) 0.144(15) Uiso 0.35 1 d PDU B 2 H5B_40 H 0.3543 0.5898 0.5028 0.172 Uiso 0.35 1 calc PR B 2 C6B_40 C 0.2343(10) 0.5100(13) 0.4207(16) 0.105(10) Uiso 0.35 1 d PDU B 2 H6B_40 H 0.2101 0.5528 0.4432 0.126 Uiso 0.35 1 calc PR B 2 C7B_40 C 0.1837(7) 0.4234(13) 0.3526(15) 0.072(6) Uiso 0.35 1 d PDU B 2 C8B_40 C 0.2187(10) 0.3626(14) 0.3109(16) 0.083(7) Uiso 0.35 1 d PDU B 2 H8B_40 H 0.1847 0.3094 0.2573 0.100 Uiso 0.35 1 calc PR B 2 C9B_40 C 0.3060(9) 0.3835(13) 0.3518(19) 0.124(11) Uiso 0.35 1 d PDU B 2 C10B_40 C 0.3570(10) 0.4704(13) 0.4184(17) 0.105(8) Uiso 0.35 1 d PDU B 2 C11B_40 C 0.498(3) 0.602(3) 0.477(5) 0.133(16) Uiso 0.35 1 d PDU B 2 H11D_40 H 0.5570 0.6103 0.5033 0.200 Uiso 0.35 1 calc PR B 2 H11E_40 H 0.4870 0.6440 0.5243 0.200 Uiso 0.35 1 calc PR B 2 H11F_40 H 0.4776 0.6156 0.4153 0.200 Uiso 0.35 1 calc PR B 2 OHB_40 O 0.0997(7) 0.4033(11) 0.3180(11) 0.058(3) Uiso 0.35 1 d PDU B 2 O1B_40 O 0.3372(8) 0.3161(11) 0.3118(12) 0.085(4) Uiso 0.35 1 d PDU B 2 O2B_40 O 0.4407(13) 0.2708(15) 0.2965(17) 0.095(6) Uiso 0.35 1 d PDU B 2 C2B_40 C 0.4212(9) 0.3298(13) 0.3410(14) 0.092(7) Uiso 0.35 1 d PDU B 2 C3B_40 C 0.4807(14) 0.4140(19) 0.424(2) 0.300 Uiso 0.35 1 d PD B 2 H3B_40 H 0.5207 0.4384 0.4011 0.360 Uiso 0.35 1 calc PR B 2 O1A_41 O 0.5959(9) 0.3542(16) 0.4267(16) 0.091(7) Uiso 0.25 1 d PDU C 3 O2A_41 O 0.4696(14) 0.2533(14) 0.3389(18) 0.090(6) Uiso 0.25 1 d PDU C 3 C2A_41 C 0.5122(9) 0.3276(12) 0.3999(14) 0.072(7) Uiso 0.25 1 d PDU C 3 C3A_41 C 0.4771(11) 0.3846(13) 0.4547(14) 0.055(5) Uiso 0.25 1 d PDU C 3 H3A_41 H 0.4350 0.3423 0.4621 0.066 Uiso 0.25 1 calc PR C 3 C4A_41 C 0.5355(12) 0.4565(16) 0.5589(14) 0.088(9) Uiso 0.25 1 d PDU C 3 C5A_41 C 0.6857(14) 0.538(2) 0.6716(18) 0.24(4) Uiso 0.25 1 d PDU C 3 H5A_41 H 0.6689 0.5712 0.7150 0.284 Uiso 0.25 1 calc PR C 3 C6A_41 C 0.7703(14) 0.554(2) 0.6957(18) 0.116(14) Uiso 0.25 1 d PDU C 3 H6A_41 H 0.8099 0.5975 0.7562 0.140 Uiso 0.25 1 calc PR C 3 C7A_41 C 0.7969(10) 0.507(2) 0.6309(18) 0.11(2) Uiso 0.25 1 d PDU C 3 C8A_41 C 0.7377(10) 0.4400(17) 0.5417(17) 0.069(6) Uiso 0.25 1 d PDU C 3 H8A_41 H 0.7547 0.4057 0.4991 0.083 Uiso 0.25 1 calc PR C 3 C9A_41 C 0.6527(9) 0.4248(16) 0.5166(15) 0.077(7) Uiso 0.25 1 d PDU C 3 C10A_41 C 0.6264(12) 0.471(2) 0.5821(18) 0.23(4) Uiso 0.25 1 d PDU C 3 C11A_41 C 0.496(3) 0.430(4) 0.629(3) 0.103(11) Uiso 0.25 1 d PDU C 3 H11A_41 H 0.4370 0.4245 0.5988 0.154 Uiso 0.25 1 calc PR C 3 H11B_41 H 0.5228 0.4780 0.6930 0.154 Uiso 0.25 1 calc PR C 3 H11C_41 H 0.5043 0.3727 0.6384 0.154 Uiso 0.25 1 calc PR C 3 OHA_41 O 0.8789(10) 0.5196(19) 0.6563(17) 0.069(6) Uiso 0.25 1 d PDU C 3 O1B_41 O 0.3797(9) 0.5764(15) 0.5299(16) 0.088(6) Uiso 0.25 1 d PDU C 3 O2B_41 O 0.5074(9) 0.6576(11) 0.6421(11) 0.053(3) Uiso 0.25 1 d PDU C 3 C2B_41 C 0.4645(9) 0.5931(12) 0.5673(13) 0.087(9) Uiso 0.25 1 d PDU C 3 C3B_41 C 0.4961(12) 0.5301(14) 0.5124(16) 0.063(6) Uiso 0.25 1 d PDU C 3 H3B_41 H 0.5386 0.5684 0.5019 0.075 Uiso 0.25 1 calc PR C 3 C4B_41 C 0.4361(12) 0.4544(15) 0.4118(15) 0.099(10) Uiso 0.25 1 d PDU C 3 C5B_41 C 0.2841(12) 0.3557(15) 0.3203(16) 0.119(15) Uiso 0.25 1 d PDU C 3 H5B_41 H 0.2979 0.3138 0.2801 0.143 Uiso 0.25 1 calc PR C 3 C6B_41 C 0.2015(12) 0.3398(14) 0.3061(16) 0.058(6) Uiso 0.25 1 d PDU C 3 H6B_41 H 0.1607 0.2876 0.2562 0.070 Uiso 0.25 1 calc PR C 3 C7B_41 C 0.1800(10) 0.4017(15) 0.3662(17) 0.055(10) Uiso 0.25 1 d PDU C 3 C8B_41 C 0.2412(9) 0.4822(13) 0.4367(14) 0.042(4) Uiso 0.25 1 d PDU C 3 H8B_41 H 0.2266 0.5270 0.4728 0.050 Uiso 0.25 1 calc PR C 3 C9B_41 C 0.3237(9) 0.4955(16) 0.4530(19) 0.121(15) Uiso 0.25 1 d PDU C 3 C10B_41 C 0.3462(11) 0.4338(17) 0.3942(19) 0.129(17) Uiso 0.25 1 d PDU C 3 C11B_41 C 0.482(3) 0.488(3) 0.346(3) 0.100(11) Uiso 0.25 1 d PDU C 3 H11D_41 H 0.5407 0.4918 0.3779 0.150 Uiso 0.25 1 calc PR C 3 H11E_41 H 0.4764 0.5478 0.3418 0.150 Uiso 0.25 1 calc PR C 3 H11F_41 H 0.4565 0.4444 0.2799 0.150 Uiso 0.25 1 calc PR C 3 OHB_41 O 0.1009(12) 0.393(2) 0.354(2) 0.106(15) Uiso 0.25 1 d PDU C 3 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 C1_1 0.037(2) 0.030(2) 0.033(2) 0.0124(15) 0.0134(17) 0.0050(16) C2_1 0.039(2) 0.036(2) 0.0291(19) 0.0134(16) 0.0126(16) 0.0098(16) C3_1 0.0286(18) 0.037(2) 0.035(2) 0.0169(16) 0.0146(16) 0.0066(15) C4_1 0.0283(18) 0.030(2) 0.0325(19) 0.0134(15) 0.0117(15) 0.0003(14) C5_1 0.0275(18) 0.033(2) 0.0345(19) 0.0133(15) 0.0135(16) 0.0023(15) C6_1 0.030(2) 0.074(4) 0.048(3) 0.035(3) 0.0103(19) 0.006(2) O6_1 0.044(2) 0.110(4) 0.085(3) 0.057(3) 0.034(2) 0.026(2) O2_1 0.0464(18) 0.054(2) 0.0421(17) 0.0237(15) 0.0198(15) 0.0263(15) O3_1 0.0377(16) 0.067(2) 0.0509(19) 0.0302(17) 0.0258(15) 0.0202(15) O4_1 0.0371(15) 0.0307(15) 0.0326(15) 0.0149(11) 0.0125(12) 0.0018(11) O5_1 0.0285(14) 0.0397(17) 0.0343(15) 0.0156(12) 0.0069(12) -0.0036(12) C1_2 0.038(2) 0.029(2) 0.0277(19) 0.0104(15) 0.0122(16) 0.0046(16) C2_2 0.035(2) 0.038(2) 0.040(2) 0.0182(17) 0.0194(17) 0.0125(17) C3_2 0.0247(18) 0.032(2) 0.045(2) 0.0167(17) 0.0156(16) 0.0060(15) C4_2 0.0216(16) 0.032(2) 0.0306(18) 0.0111(14) 0.0108(14) 0.0040(14) C5_2 0.0275(18) 0.034(2) 0.036(2) 0.0111(16) 0.0155(16) 0.0030(15) C6_2 0.0256(19) 0.047(3) 0.052(3) 0.018(2) 0.0182(18) 0.0060(17) O2_2 0.0450(18) 0.043(2) 0.064(2) 0.0253(16) 0.0308(17) 0.0199(14) O3_2 0.0283(15) 0.0434(19) 0.074(2) 0.0295(16) 0.0269(15) 0.0077(13) O4_2 0.0305(13) 0.0342(16) 0.0296(14) 0.0083(11) 0.0093(11) 0.0069(11) O5_2 0.0304(14) 0.0368(17) 0.0357(15) 0.0106(12) 0.0062(12) 0.0028(12) O6_2 0.0455(19) 0.065(3) 0.050(2) 0.0290(18) 0.0202(16) 0.0220(17) C1_3 0.0300(18) 0.031(2) 0.0306(19) 0.0070(15) 0.0106(15) 0.0088(15) C2_3 0.0292(18) 0.035(2) 0.034(2) 0.0074(15) 0.0176(16) 0.0076(15) C3_3 0.0212(16) 0.032(2) 0.0326(19) 0.0052(15) 0.0113(14) 0.0046(14) C4_3 0.0223(17) 0.033(2) 0.0286(18) 0.0060(15) 0.0103(14) 0.0074(14) C5_3 0.0239(18) 0.042(2) 0.034(2) 0.0063(17) 0.0100(15) 0.0043(16) C6_3 0.024(2) 0.069(3) 0.048(3) -0.002(2) 0.0148(19) 0.006(2) O2_3 0.0367(15) 0.0374(17) 0.0496(18) 0.0071(13) 0.0268(14) 0.0093(12) O3_3 0.0244(13) 0.0426(18) 0.0477(17) -0.0016(13) 0.0173(13) 0.0002(12) O4_3 0.0305(13) 0.0318(15) 0.0255(13) 0.0073(10) 0.0112(10) 0.0084(11) O5_3 0.0219(13) 0.0475(19) 0.0345(15) 0.0009(13) 0.0050(11) 0.0102(12) O6_3 0.061(3) 0.105(4) 0.068(3) 0.028(3) 0.027(2) 0.056(3) C1_4 0.0263(18) 0.036(2) 0.0288(18) 0.0093(15) 0.0128(15) 0.0095(15) C2_4 0.0269(18) 0.030(2) 0.0313(19) 0.0096(15) 0.0157(15) 0.0060(14) C3_4 0.0203(16) 0.035(2) 0.0308(18) 0.0106(15) 0.0108(14) 0.0061(14) C4_4 0.0204(16) 0.0272(18) 0.0315(18) 0.0111(14) 0.0114(14) 0.0061(13) C5_4 0.0226(17) 0.031(2) 0.0294(18) 0.0078(14) 0.0111(14) 0.0062(14) C6_4 0.0231(18) 0.054(3) 0.040(2) 0.0147(19) 0.0152(16) 0.0069(17) O2_4 0.0266(13) 0.0462(18) 0.0396(16) 0.0125(13) 0.0181(12) 0.0040(12) O3_4 0.0211(13) 0.067(2) 0.0325(15) 0.0150(14) 0.0075(12) 0.0025(13) O4_4 0.0395(15) 0.0310(15) 0.0330(14) 0.0144(11) 0.0197(12) 0.0144(11) O5_4 0.0255(13) 0.0454(18) 0.0324(14) 0.0145(12) 0.0129(11) 0.0144(11) O6_4 0.0449(18) 0.060(2) 0.057(2) 0.0176(17) 0.0272(17) 0.0271(16) C1_5 0.042(2) 0.029(2) 0.035(2) 0.0101(15) 0.0240(17) 0.0104(16) C2_5 0.035(2) 0.034(2) 0.0313(19) 0.0105(15) 0.0158(16) 0.0038(16) C3_5 0.0280(18) 0.033(2) 0.0338(19) 0.0142(15) 0.0132(15) 0.0060(15) C4_5 0.0297(18) 0.031(2) 0.0298(18) 0.0121(15) 0.0150(15) 0.0079(15) C5_5 0.0286(19) 0.035(2) 0.044(2) 0.0171(17) 0.0161(17) 0.0103(16) C6_5 0.034(2) 0.059(3) 0.079(4) 0.040(3) 0.026(2) 0.016(2) O2_5 0.0416(17) 0.0403(18) 0.0435(17) 0.0149(14) 0.0157(14) -0.0039(13) O3_5 0.0311(15) 0.0470(19) 0.0444(17) 0.0258(14) 0.0109(13) 0.0085(13) O4_5 0.0366(14) 0.0272(14) 0.0312(13) 0.0127(11) 0.0179(11) 0.0092(11) O5_5 0.0352(15) 0.0422(18) 0.0535(18) 0.0246(14) 0.0262(14) 0.0191(13) O6_5 0.037(2) 0.092(4) 0.082(3) 0.038(3) 0.012(2) 0.011(2) C1_6 0.0309(18) 0.0273(19) 0.0329(18) 0.0122(14) 0.0177(15) 0.0060(14) C2_6 0.0301(18) 0.029(2) 0.0278(18) 0.0108(15) 0.0091(15) 0.0047(15) C3_6 0.0228(17) 0.030(2) 0.0342(19) 0.0080(15) 0.0109(15) 0.0057(14) C4_6 0.0219(17) 0.0295(19) 0.0285(18) 0.0074(14) 0.0101(14) 0.0028(14) C5_6 0.0240(17) 0.036(2) 0.0338(19) 0.0101(16) 0.0132(15) 0.0067(15) C6_6 0.027(2) 0.037(2) 0.060(3) 0.010(2) 0.0186(19) 0.0061(17) O2_6 0.0285(14) 0.0357(17) 0.0395(16) 0.0072(12) 0.0063(12) 0.0031(12) O3_6 0.0247(14) 0.0364(18) 0.063(2) 0.0024(15) 0.0064(14) 0.0092(12) O4_6 0.0347(14) 0.0323(16) 0.0274(13) 0.0033(11) 0.0140(11) 0.0041(11) O5_6 0.0308(14) 0.0314(16) 0.0465(17) 0.0108(12) 0.0230(13) 0.0076(11) O6_6 0.0470(19) 0.047(2) 0.082(3) 0.0245(19) 0.039(2) 0.0049(16) C1_7 0.036(2) 0.027(2) 0.034(2) 0.0082(15) 0.0160(17) 0.0019(15) C2_7 0.037(2) 0.027(2) 0.031(2) 0.0059(15) 0.0082(17) 0.0082(16) C3_7 0.0237(17) 0.030(2) 0.0332(19) 0.0042(15) 0.0099(15) 0.0057(14) C4_7 0.0269(18) 0.032(2) 0.0265(18) 0.0094(14) 0.0087(15) 0.0053(15) C5_7 0.0257(19) 0.043(2) 0.035(2) 0.0051(17) 0.0115(16) 0.0067(17) C6_7 0.028(2) 0.058(3) 0.049(3) 0.008(2) 0.0113(19) 0.0070(19) O2_7 0.0361(16) 0.0445(19) 0.0340(16) 0.0009(13) 0.0011(13) 0.0118(13) O3_7 0.0291(15) 0.053(2) 0.0432(17) 0.0030(14) 0.0125(13) 0.0157(13) O4_7 0.0347(14) 0.0335(16) 0.0286(14) 0.0106(11) 0.0109(11) 0.0026(11) O5_7 0.0308(15) 0.0380(17) 0.0393(16) 0.0012(13) 0.0165(13) -0.0030(12) O6_7 0.046(2) 0.046(2) 0.063(2) 0.0015(17) 0.0178(18) -0.0031(16) C1_8 0.0303(19) 0.034(2) 0.0264(18) 0.0065(15) 0.0072(15) 0.0063(16) C2_8 0.0296(19) 0.032(2) 0.0319(19) 0.0017(15) 0.0110(16) -0.0032(16) C3_8 0.0223(17) 0.039(2) 0.034(2) 0.0039(16) 0.0109(15) 0.0064(15) C4_8 0.0222(17) 0.029(2) 0.0349(19) 0.0123(15) 0.0100(15) 0.0058(14) C5_8 0.0237(18) 0.033(2) 0.037(2) 0.0079(16) 0.0112(16) 0.0063(15) C6_8 0.0224(19) 0.048(3) 0.051(3) 0.002(2) 0.0111(18) 0.0035(17) O2_8 0.0330(15) 0.0420(18) 0.0430(17) -0.0024(14) 0.0170(14) -0.0056(13) O3_8 0.0259(14) 0.0437(19) 0.055(2) 0.0019(15) 0.0194(14) 0.0061(12) O4_8 0.0358(15) 0.0294(16) 0.0328(14) 0.0110(11) 0.0114(12) 0.0075(11) O5_8 0.0277(14) 0.0335(16) 0.0372(15) 0.0029(12) 0.0036(12) 0.0074(11) O6_8 0.0333(16) 0.056(2) 0.0435(18) 0.0004(16) 0.0057(14) 0.0032(14) C1_9 0.0322(19) 0.027(2) 0.0322(19) 0.0111(15) 0.0099(16) 0.0022(15) C2_9 0.042(2) 0.030(2) 0.037(2) 0.0121(16) 0.0189(18) 0.0085(17) C3_9 0.0318(19) 0.033(2) 0.040(2) 0.0183(17) 0.0167(16) 0.0076(16) C4_9 0.0306(19) 0.031(2) 0.0328(19) 0.0149(15) 0.0110(15) 0.0048(15) C5_9 0.031(2) 0.043(3) 0.040(2) 0.0213(18) 0.0114(17) 0.0074(17) C6_9 0.029(2) 0.075(4) 0.080(4) 0.051(3) 0.015(2) 0.010(2) O2_9 0.0468(18) 0.0404(18) 0.058(2) 0.0245(15) 0.0335(16) 0.0127(14) O3_9 0.0400(17) 0.046(2) 0.066(2) 0.0312(16) 0.0281(16) 0.0210(14) O4_9 0.0354(14) 0.0309(15) 0.0315(14) 0.0137(11) 0.0119(12) 0.0056(11) O5_9 0.0298(14) 0.0373(18) 0.0424(16) 0.0210(13) 0.0050(12) 0.0023(12) O6_9 0.051(2) 0.057(3) 0.084(3) 0.027(2) -0.003(2) -0.016(2) C1_10 0.0307(19) 0.030(2) 0.0306(19) 0.0116(15) 0.0104(15) 0.0018(15) C2_10 0.0291(19) 0.035(2) 0.041(2) 0.0173(17) 0.0190(17) 0.0095(15) C3_10 0.0215(17) 0.040(2) 0.0331(19) 0.0167(16) 0.0086(15) 0.0073(15) C4_10 0.0240(17) 0.032(2) 0.0290(18) 0.0098(15) 0.0107(14) 0.0050(14) C5_10 0.0232(17) 0.035(2) 0.0304(19) 0.0102(15) 0.0077(15) 0.0070(14) C6_10 0.0257(18) 0.042(2) 0.041(2) 0.0122(18) 0.0138(16) 0.0093(16) O2_10 0.0390(16) 0.056(2) 0.0500(18) 0.0249(15) 0.0279(15) 0.0178(14) O3_10 0.0297(15) 0.066(2) 0.0436(17) 0.0307(16) 0.0154(13) 0.0193(14) O4_10 0.0362(15) 0.0304(15) 0.0340(15) 0.0078(11) 0.0152(12) 0.0050(11) O5_10 0.0274(13) 0.0409(17) 0.0312(14) 0.0117(12) 0.0096(11) 0.0013(11) O6_10 0.051(2) 0.049(2) 0.098(3) 0.030(2) 0.054(2) 0.0164(16) C1_11 0.036(2) 0.037(2) 0.033(2) 0.0067(16) 0.0184(17) 0.0035(17) C2_11 0.035(2) 0.041(2) 0.032(2) 0.0065(17) 0.0152(17) 0.0103(17) C3_11 0.0239(17) 0.037(2) 0.0309(19) 0.0076(15) 0.0114(15) 0.0070(15) C4_11 0.0246(17) 0.034(2) 0.0327(19) 0.0053(15) 0.0128(15) 0.0041(15) C5_11 0.0225(19) 0.051(3) 0.043(2) 0.000(2) 0.0096(17) 0.0074(17) C6_11 0.029(2) 0.076(4) 0.081(4) -0.017(3) 0.018(3) 0.012(2) O6_11 0.084(4) 0.088(4) 0.149(6) 0.018(4) 0.089(4) 0.024(3) O2_11 0.0423(17) 0.0397(18) 0.0397(16) 0.0102(13) 0.0182(14) 0.0185(13) O3_11 0.0289(15) 0.051(2) 0.0386(16) -0.0011(14) 0.0035(13) 0.0147(13) O4_11 0.0317(13) 0.0334(15) 0.0305(14) 0.0081(11) 0.0161(11) 0.0078(11) O5_11 0.0248(14) 0.048(2) 0.0483(18) -0.0038(14) 0.0170(13) -0.0008(12) C1_12 0.0299(18) 0.033(2) 0.0313(19) 0.0114(15) 0.0179(15) 0.0093(15) C2_12 0.0301(19) 0.034(2) 0.0297(18) 0.0128(15) 0.0126(15) 0.0096(16) C3_12 0.0249(17) 0.033(2) 0.041(2) 0.0134(16) 0.0158(16) 0.0088(15) C4_12 0.0239(17) 0.030(2) 0.0298(18) 0.0113(14) 0.0137(14) 0.0058(14) C5_12 0.0273(18) 0.035(2) 0.038(2) 0.0130(16) 0.0125(16) 0.0082(15) C6_12 0.025(2) 0.045(3) 0.077(4) 0.026(2) 0.017(2) 0.0108(18) O2_12 0.0318(15) 0.0407(18) 0.0414(16) 0.0154(13) 0.0112(13) 0.0145(12) O3_12 0.0236(14) 0.0398(19) 0.069(2) 0.0182(16) 0.0109(14) 0.0031(12) O4_12 0.0398(15) 0.0365(16) 0.0361(14) 0.0149(12) 0.0251(13) 0.0125(12) O5_12 0.0285(14) 0.0345(16) 0.0476(17) 0.0150(13) 0.0201(13) 0.0080(11) O6_12 0.069(3) 0.060(3) 0.108(4) 0.029(2) 0.065(3) 0.030(2) C1_13 0.042(2) 0.039(2) 0.035(2) 0.0161(17) 0.0244(18) 0.0154(18) C2_13 0.043(2) 0.036(2) 0.0294(19) 0.0106(16) 0.0152(17) 0.0116(17) C3_13 0.0331(19) 0.029(2) 0.0306(19) 0.0130(14) 0.0134(16) 0.0052(15) C4_13 0.034(2) 0.033(2) 0.034(2) 0.0156(15) 0.0174(16) 0.0108(15) C5_13 0.032(2) 0.057(3) 0.039(2) 0.025(2) 0.0185(18) 0.0094(19) C6_13 0.033(2) 0.108(6) 0.081(4) 0.057(4) 0.026(3) 0.023(3) O2_13 0.0479(19) 0.046(2) 0.0369(17) 0.0164(14) 0.0076(14) 0.0082(15) O3_13 0.0353(16) 0.0432(19) 0.0408(17) 0.0173(13) 0.0123(13) -0.0025(13) O4_13 0.0359(14) 0.0306(15) 0.0311(14) 0.0127(11) 0.0163(11) 0.0081(11) O5_13 0.0460(18) 0.063(2) 0.056(2) 0.0346(17) 0.0358(16) 0.0293(16) O6_13 0.045(3) 0.152(7) 0.100(4) 0.056(4) 0.021(3) -0.003(3) C1_14 0.0282(18) 0.0288(19) 0.0281(18) 0.0118(14) 0.0107(15) 0.0082(14) C2_14 0.0253(17) 0.030(2) 0.0262(17) 0.0082(14) 0.0072(14) 0.0028(14) C3_14 0.0202(16) 0.035(2) 0.0284(18) 0.0061(15) 0.0078(14) 0.0035(14) C4_14 0.0220(17) 0.0267(19) 0.0264(17) 0.0047(13) 0.0080(14) 0.0041(13) C5_14 0.0228(17) 0.034(2) 0.0298(18) 0.0104(15) 0.0101(15) 0.0063(14) C6_14 0.0234(18) 0.049(3) 0.035(2) 0.0070(18) 0.0094(16) 0.0068(16) O2_14 0.0277(14) 0.0430(17) 0.0312(15) 0.0048(12) 0.0081(12) -0.0012(12) O3_14 0.0244(14) 0.065(2) 0.0384(16) 0.0010(15) 0.0143(13) 0.0008(13) O4_14 0.0317(13) 0.0295(15) 0.0285(13) 0.0069(11) 0.0090(11) 0.0077(11) O5_14 0.0270(13) 0.0385(16) 0.0333(14) 0.0094(12) 0.0111(12) 0.0109(11) O6_14 0.0392(16) 0.060(2) 0.0408(17) 0.0198(15) 0.0134(14) 0.0260(15) O_15 0.079(3) 0.094(4) 0.051(2) 0.004(2) 0.017(2) 0.051(3) O_16 0.063(3) 0.073(3) 0.078(3) -0.008(2) 0.041(2) 0.005(2) O_17 0.103(4) 0.061(3) 0.160(6) 0.042(3) 0.103(4) 0.024(3) O_18 0.082(3) 0.100(4) 0.048(2) 0.029(2) 0.032(2) 0.048(3) O_19 0.099(4) 0.089(4) 0.104(4) 0.016(3) 0.068(4) 0.020(3) O_20 0.112(5) 0.061(3) 0.084(4) 0.020(3) 0.009(3) 0.027(3) OB_21 0.080(6) 0.056(5) 0.044(4) 0.010(3) 0.038(4) -0.004(5) O_22 0.120(5) 0.091(4) 0.092(4) 0.029(3) 0.064(4) 0.050(4) O_24 0.106(4) 0.096(4) 0.079(3) 0.020(3) 0.041(3) 0.040(4) O_25 0.165(12) 0.141(10) 0.47(4) -0.037(16) 0.20(2) -0.046(10) O_26 0.113(5) 0.118(6) 0.089(4) 0.019(4) 0.041(4) 0.039(4) O_28 0.099(5) 0.151(8) 0.135(7) 0.078(6) 0.046(5) 0.048(5) O_30 0.176(9) 0.157(9) 0.084(5) 0.053(5) 0.038(5) 0.087(7) O_31 0.26(2) 0.107(8) 0.33(3) 0.074(12) 0.19(2) 0.091(10) O_32 0.226(16) 0.170(12) 0.146(10) -0.045(9) 0.089(11) -0.040(12) O_33 0.121(7) 0.153(8) 0.236(13) 0.092(8) 0.127(8) 0.026(6) O_36 0.121(6) 0.123(7) 0.128(7) 0.002(5) 0.026(5) 0.044(5) _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_1 O4_7 1.416(5) . ? C1_1 O5_1 1.423(5) . ? C1_1 C2_1 1.539(6) . ? C2_1 O2_1 1.421(6) . ? C2_1 C3_1 1.521(6) . ? C3_1 O3_1 1.431(5) . ? C3_1 C4_1 1.520(6) . ? C4_1 O4_1 1.427(5) . ? C4_1 C5_1 1.545(5) . ? C5_1 O5_1 1.439(5) . ? C5_1 C6_1 1.512(6) . ? C6_1 O6_1 1.404(7) . ? O4_1 C1_2 1.431(5) . ? C1_2 O5_2 1.412(6) . ? C1_2 C2_2 1.521(6) . ? C2_2 O2_2 1.431(6) . ? C2_2 C3_2 1.524(7) . ? C3_2 O3_2 1.433(5) . ? C3_2 C4_2 1.524(6) . ? C4_2 O4_2 1.441(5) . ? C4_2 C5_2 1.536(5) . ? C5_2 O5_2 1.437(6) . ? C5_2 C6_2 1.514(6) . ? C6_2 O6_2 1.422(6) . ? O4_2 C1_3 1.410(6) . ? C1_3 O5_3 1.422(5) . ? C1_3 C2_3 1.538(6) . ? C2_3 O2_3 1.431(5) . ? C2_3 C3_3 1.525(6) . ? C3_3 O3_3 1.437(5) . ? C3_3 C4_3 1.530(5) . ? C4_3 O4_3 1.433(5) . ? C4_3 C5_3 1.549(6) . ? C5_3 O5_3 1.442(5) . ? C5_3 C6_3 1.518(6) . ? C6_3 O6_3 1.413(9) . ? O4_3 C1_4 1.424(5) . ? C1_4 O5_4 1.409(5) . ? C1_4 C2_4 1.534(5) . ? C2_4 O2_4 1.426(5) . ? C2_4 C3_4 1.530(5) . ? C3_4 O3_4 1.429(5) . ? C3_4 C4_4 1.520(5) . ? C4_4 O4_4 1.449(5) . ? C4_4 C5_4 1.533(5) . ? C5_4 O5_4 1.446(5) . ? C5_4 C6_4 1.528(5) . ? C6_4 O6_4 1.427(7) . ? O4_4 C1_5 1.419(5) . ? C1_5 O5_5 1.418(5) . ? C1_5 C2_5 1.526(6) . ? C2_5 O2_5 1.423(5) . ? C2_5 C3_5 1.519(7) . ? C3_5 O3_5 1.427(5) . ? C3_5 C4_5 1.536(5) . ? C4_5 O4_5 1.428(5) . ? C4_5 C5_5 1.551(6) . ? C5_5 O5_5 1.432(6) . ? C5_5 C6_5 1.526(6) . ? C6_5 O6_5 1.432(8) . ? O4_5 C1_6 1.428(5) . ? C1_6 O5_6 1.415(5) . ? C1_6 C2_6 1.536(6) . ? C2_6 O2_6 1.420(5) . ? C2_6 C3_6 1.518(6) . ? C3_6 O3_6 1.430(5) . ? C3_6 C4_6 1.526(5) . ? C4_6 O4_6 1.441(5) . ? C4_6 C5_6 1.532(6) . ? C5_6 O5_6 1.444(5) . ? C5_6 C6_6 1.525(6) . ? C6_6 O6_6 1.434(7) . ? O4_6 C1_7 1.407(6) . ? C1_7 O5_7 1.411(5) . ? C1_7 C2_7 1.531(6) . ? C2_7 O2_7 1.424(5) . ? C2_7 C3_7 1.520(6) . ? C3_7 O3_7 1.432(5) . ? C3_7 C4_7 1.532(5) . ? C4_7 O4_7 1.438(5) . ? C4_7 C5_7 1.541(6) . ? C5_7 O5_7 1.445(6) . ? C5_7 C6_7 1.526(6) . ? C6_7 O6_7 1.454(8) . ? C1_8 O5_8 1.418(5) . ? C1_8 O4_14 1.421(5) . ? C1_8 C2_8 1.536(6) . ? C2_8 O2_8 1.437(5) . ? C2_8 C3_8 1.509(7) . ? C3_8 O3_8 1.426(5) . ? C3_8 C4_8 1.531(5) . ? C4_8 O4_8 1.424(5) . ? C4_8 C5_8 1.546(5) . ? C5_8 O5_8 1.439(6) . ? C5_8 C6_8 1.522(6) . ? C6_8 O6_8 1.431(7) . ? O4_8 C1_9 1.428(5) . ? C1_9 O5_9 1.418(5) . ? C1_9 C2_9 1.528(6) . ? C2_9 O2_9 1.424(6) . ? C2_9 C3_9 1.532(6) . ? C3_9 O3_9 1.422(6) . ? C3_9 C4_9 1.525(6) . ? C4_9 O4_9 1.431(5) . ? C4_9 C5_9 1.525(6) . ? C5_9 O5_9 1.442(5) . ? C5_9 C6_9 1.515(7) . ? C6_9 O6_9 1.462(11) . ? O4_9 C1_10 1.425(5) . ? C1_10 O5_10 1.419(5) . ? C1_10 C2_10 1.523(6) . ? C2_10 O2_10 1.431(5) . ? C2_10 C3_10 1.527(6) . ? C3_10 O3_10 1.432(5) . ? C3_10 C4_10 1.531(5) . ? C4_10 O4_10 1.442(5) . ? C4_10 C5_10 1.550(5) . ? C5_10 O5_10 1.443(5) . ? C5_10 C6_10 1.523(6) . ? C6_10 O6_10 1.412(7) . ? O4_10 C1_11 1.416(5) . ? C1_11 O5_11 1.411(6) . ? C1_11 C2_11 1.535(6) . ? C2_11 O2_11 1.426(5) . ? C2_11 C3_11 1.522(6) . ? C3_11 O3_11 1.427(5) . ? C3_11 C4_11 1.525(5) . ? C4_11 O4_11 1.435(5) . ? C4_11 C5_11 1.546(6) . ? C5_11 O5_11 1.444(7) . ? C5_11 C6_11 1.528(7) . ? C6_11 O6_11 1.426(13) . ? O4_11 C1_12 1.419(5) . ? C1_12 O5_12 1.424(5) . ? C1_12 C2_12 1.531(6) . ? C2_12 O2_12 1.423(5) . ? C2_12 C3_12 1.518(6) . ? C3_12 O3_12 1.424(5) . ? C3_12 C4_12 1.529(5) . ? C4_12 O4_12 1.435(5) . ? C4_12 C5_12 1.538(5) . ? C5_12 O5_12 1.441(6) . ? C5_12 C6_12 1.523(6) . ? C6_12 O6_12 1.431(9) . ? O4_12 C1_13 1.422(6) . ? C1_13 O5_13 1.405(6) . ? C1_13 C2_13 1.529(6) . ? C2_13 O2_13 1.429(6) . ? C2_13 C3_13 1.526(6) . ? C3_13 O3_13 1.439(5) . ? C3_13 C4_13 1.541(6) . ? C4_13 O4_13 1.431(5) . ? C4_13 C5_13 1.545(6) . ? C5_13 O5_13 1.448(6) . ? C5_13 C6_13 1.514(7) . ? C6_13 O6_13 1.460(10) . ? O4_13 C1_14 1.411(5) . ? C1_14 O5_14 1.422(5) . ? C1_14 C2_14 1.531(5) . ? C2_14 O2_14 1.427(5) . ? C2_14 C3_14 1.525(6) . ? C3_14 O3_14 1.430(5) . ? C3_14 C4_14 1.524(5) . ? C4_14 O4_14 1.436(5) . ? C4_14 C5_14 1.542(5) . ? C5_14 O5_14 1.445(5) . ? C5_14 C6_14 1.526(5) . ? C6_14 O6_14 1.427(7) . ? OA_21 OB_21 0.67(3) . ? OA_23 OB_23 0.662(16) . ? OA_27 OB_27 0.80(3) . ? OA_29 OB_29 0.75(3) . ? OA_34 OB_34 0.74(3) . ? C4A_39 C3A_39 1.43(2) . ? C4A_39 C3B_39 1.50(4) . ? C4A_39 C10A_39 1.514(16) . ? C4A_39 C11A_39 1.58(2) . ? C5A_39 C10A_39 1.391(9) . ? C5A_39 C6A_39 1.391(9) . ? C6A_39 C7A_39 1.390(9) . ? C7A_39 OHA_39 1.347(9) . ? C7A_39 C8A_39 1.391(9) . ? C8A_39 C9A_39 1.407(9) . ? C9A_39 C10A_39 1.386(9) . ? C9A_39 O1A_39 1.415(9) . ? C2A_39 O2A_39 1.204(9) . ? C2A_39 O1A_39 1.365(9) . ? C2A_39 C3A_39 1.478(9) . ? C3A_39 C4B_39 1.60(2) . ? C6B_39 C5B_39 1.380(9) . ? C6B_39 C7B_39 1.387(9) . ? C5B_39 C10B_39 1.386(9) . ? C10B_39 C9B_39 1.384(9) . ? C10B_39 C4B_39 1.513(14) . ? C9B_39 O1B_39 1.397(9) . ? C9B_39 C8B_39 1.405(9) . ? C8B_39 C7B_39 1.387(9) . ? C7B_39 OHB_39 1.346(9) . ? C4B_39 C11B_39 1.53(3) . ? C4B_39 C3B_39 1.548(10) . ? C2B_39 O2B_39 1.210(10) . ? C2B_39 O1B_39 1.358(9) . ? C2B_39 C3B_39 1.474(9) . ? O1A_40 C2A_40 1.365(9) . ? O1A_40 C9A_40 1.408(9) . ? C4A_40 C10A_40 1.481(18) . ? C4A_40 C3A_40 1.539(10) . ? C4A_40 C3B_40 1.57(2) . ? C4A_40 C11A_40 1.59(3) . ? C5A_40 C6A_40 1.387(10) . ? C5A_40 C10A_40 1.387(10) . ? C6A_40 C7A_40 1.392(10) . ? C7A_40 OHA_40 1.343(10) . ? C7A_40 C8A_40 1.398(10) . ? C8A_40 C9A_40 1.401(9) . ? C9A_40 C10A_40 1.392(9) . ? O2A_40 C2A_40 1.202(10) . ? C2A_40 C3A_40 1.480(10) . ? C3A_40 C4B_40 1.565(19) . ? C4B_40 C10B_40 1.498(18) . ? C4B_40 C3B_40 1.552(10) . ? C4B_40 C11B_40 1.62(3) . ? C5B_40 C6B_40 1.391(10) . ? C5B_40 C10B_40 1.397(10) . ? C6B_40 C7B_40 1.393(10) . ? C7B_40 OHB_40 1.353(9) . ? C7B_40 C8B_40 1.396(9) . ? C8B_40 C9B_40 1.399(10) . ? C9B_40 C10B_40 1.391(9) . ? C9B_40 O1B_40 1.404(9) . ? O1B_40 C2B_40 1.370(9) . ? O2B_40 C2B_40 1.204(10) . ? C2B_40 C3B_40 1.480(10) . ? O1A_41 C2A_41 1.365(9) . ? O1A_41 C9A_41 1.411(10) . ? O2A_41 C2A_41 1.204(10) . ? C2A_41 C3A_41 1.475(10) . ? C3A_41 C4B_41 1.534(19) . ? C3A_41 C4A_41 1.550(10) . ? C4A_41 C10A_41 1.507(19) . ? C4A_41 C3B_41 1.596(19) . ? C4A_41 C11A_41 1.60(3) . ? C5A_41 C6A_41 1.390(10) . ? C5A_41 C10A_41 1.394(10) . ? C6A_41 C7A_41 1.392(10) . ? C7A_41 OHA_41 1.346(9) . ? C7A_41 C8A_41 1.392(10) . ? C8A_41 C9A_41 1.396(10) . ? C9A_41 C10A_41 1.391(9) . ? O1B_41 C2B_41 1.364(10) . ? O1B_41 C9B_41 1.402(9) . ? O2B_41 C2B_41 1.203(9) . ? C2B_41 C3B_41 1.481(10) . ? C3B_41 C4B_41 1.546(10) . ? C4B_41 C10B_41 1.509(19) . ? C4B_41 C11B_41 1.66(3) . ? C5B_41 C6B_41 1.393(10) . ? C5B_41 C10B_41 1.394(10) . ? C6B_41 C7B_41 1.393(9) . ? C7B_41 OHB_41 1.351(10) . ? C7B_41 C8B_41 1.395(10) . ? C8B_41 C9B_41 1.386(9) . ? C9B_41 C10B_41 1.390(9) . ? 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 O4_7 C1_1 O5_1 110.9(4) . . ? O4_7 C1_1 C2_1 108.4(3) . . ? O5_1 C1_1 C2_1 108.6(3) . . ? O2_1 C2_1 C3_1 112.2(4) . . ? O2_1 C2_1 C1_1 110.9(3) . . ? C3_1 C2_1 C1_1 110.4(4) . . ? O3_1 C3_1 C4_1 109.0(3) . . ? O3_1 C3_1 C2_1 110.6(4) . . ? C4_1 C3_1 C2_1 110.2(3) . . ? O4_1 C4_1 C3_1 107.5(3) . . ? O4_1 C4_1 C5_1 108.4(4) . . ? C3_1 C4_1 C5_1 110.5(3) . . ? O5_1 C5_1 C6_1 106.6(3) . . ? O5_1 C5_1 C4_1 110.6(4) . . ? C6_1 C5_1 C4_1 111.9(4) . . ? O6_1 C6_1 C5_1 110.5(4) . . ? C4_1 O4_1 C1_2 119.5(3) . . ? C1_1 O5_1 C5_1 114.8(3) . . ? O5_2 C1_2 O4_1 111.3(4) . . ? O5_2 C1_2 C2_2 110.7(3) . . ? O4_1 C1_2 C2_2 107.3(3) . . ? O2_2 C2_2 C1_2 110.5(4) . . ? O2_2 C2_2 C3_2 112.1(4) . . ? C1_2 C2_2 C3_2 108.4(4) . . ? O3_2 C3_2 C4_2 109.3(3) . . ? O3_2 C3_2 C2_2 109.4(4) . . ? C4_2 C3_2 C2_2 108.4(3) . . ? O4_2 C4_2 C3_2 107.4(3) . . ? O4_2 C4_2 C5_2 110.0(3) . . ? C3_2 C4_2 C5_2 111.3(3) . . ? O5_2 C5_2 C6_2 105.9(3) . . ? O5_2 C5_2 C4_2 111.2(3) . . ? C6_2 C5_2 C4_2 112.7(4) . . ? O6_2 C6_2 C5_2 111.0(4) . . ? C1_3 O4_2 C4_2 117.1(3) . . ? C1_2 O5_2 C5_2 114.6(3) . . ? O4_2 C1_3 O5_3 110.7(4) . . ? O4_2 C1_3 C2_3 109.2(3) . . ? O5_3 C1_3 C2_3 110.1(3) . . ? O2_3 C2_3 C3_3 111.5(3) . . ? O2_3 C2_3 C1_3 108.9(3) . . ? C3_3 C2_3 C1_3 110.6(3) . . ? O3_3 C3_3 C2_3 110.0(3) . . ? O3_3 C3_3 C4_3 108.5(3) . . ? C2_3 C3_3 C4_3 107.5(3) . . ? O4_3 C4_3 C3_3 108.6(3) . . ? O4_3 C4_3 C5_3 109.3(3) . . ? C3_3 C4_3 C5_3 108.5(3) . . ? O5_3 C5_3 C6_3 106.6(4) . . ? O5_3 C5_3 C4_3 109.2(3) . . ? C6_3 C5_3 C4_3 112.0(4) . . ? O6_3 C6_3 C5_3 110.0(5) . . ? C1_4 O4_3 C4_3 117.0(3) . . ? C1_3 O5_3 C5_3 114.5(3) . . ? O5_4 C1_4 O4_3 112.2(3) . . ? O5_4 C1_4 C2_4 110.5(3) . . ? O4_3 C1_4 C2_4 107.7(3) . . ? O2_4 C2_4 C3_4 112.0(3) . . ? O2_4 C2_4 C1_4 111.0(3) . . ? C3_4 C2_4 C1_4 108.9(3) . . ? O3_4 C3_4 C4_4 109.7(3) . . ? O3_4 C3_4 C2_4 110.0(3) . . ? C4_4 C3_4 C2_4 108.8(3) . . ? O4_4 C4_4 C3_4 106.4(3) . . ? O4_4 C4_4 C5_4 109.0(3) . . ? C3_4 C4_4 C5_4 113.2(3) . . ? O5_4 C5_4 C6_4 106.0(3) . . ? O5_4 C5_4 C4_4 111.0(3) . . ? C6_4 C5_4 C4_4 112.2(3) . . ? O6_4 C6_4 C5_4 112.2(4) . . ? C1_5 O4_4 C4_4 119.1(3) . . ? C1_4 O5_4 C5_4 114.7(3) . . ? O5_5 C1_5 O4_4 110.1(3) . . ? O5_5 C1_5 C2_5 110.5(3) . . ? O4_4 C1_5 C2_5 108.3(3) . . ? O2_5 C2_5 C3_5 110.6(4) . . ? O2_5 C2_5 C1_5 110.9(4) . . ? C3_5 C2_5 C1_5 109.9(3) . . ? O3_5 C3_5 C2_5 110.0(4) . . ? O3_5 C3_5 C4_5 109.5(3) . . ? C2_5 C3_5 C4_5 108.8(3) . . ? O4_5 C4_5 C3_5 107.5(3) . . ? O4_5 C4_5 C5_5 109.4(3) . . ? C3_5 C4_5 C5_5 109.7(3) . . ? O5_5 C5_5 C6_5 107.3(4) . . ? O5_5 C5_5 C4_5 109.8(4) . . ? C6_5 C5_5 C4_5 111.7(4) . . ? O6_5 C6_5 C5_5 110.1(5) . . ? C4_5 O4_5 C1_6 117.8(3) . . ? C1_5 O5_5 C5_5 113.8(3) . . ? O5_6 C1_6 O4_5 111.0(3) . . ? O5_6 C1_6 C2_6 110.5(3) . . ? O4_5 C1_6 C2_6 107.5(3) . . ? O2_6 C2_6 C3_6 112.2(3) . . ? O2_6 C2_6 C1_6 111.3(3) . . ? C3_6 C2_6 C1_6 109.0(3) . . ? O3_6 C3_6 C2_6 108.5(3) . . ? O3_6 C3_6 C4_6 110.8(3) . . ? C2_6 C3_6 C4_6 108.6(3) . . ? O4_6 C4_6 C3_6 108.2(3) . . ? O4_6 C4_6 C5_6 109.0(3) . . ? C3_6 C4_6 C5_6 111.0(3) . . ? O5_6 C5_6 C6_6 106.3(3) . . ? O5_6 C5_6 C4_6 110.4(3) . . ? C6_6 C5_6 C4_6 112.7(4) . . ? O6_6 C6_6 C5_6 112.2(4) . . ? C1_7 O4_6 C4_6 118.1(3) . . ? C1_6 O5_6 C5_6 114.7(3) . . ? O4_6 C1_7 O5_7 112.2(4) . . ? O4_6 C1_7 C2_7 109.6(3) . . ? O5_7 C1_7 C2_7 109.8(3) . . ? O2_7 C2_7 C3_7 109.8(4) . . ? O2_7 C2_7 C1_7 109.6(3) . . ? C3_7 C2_7 C1_7 109.1(4) . . ? O3_7 C3_7 C2_7 111.0(4) . . ? O3_7 C3_7 C4_7 107.8(3) . . ? C2_7 C3_7 C4_7 108.6(3) . . ? O4_7 C4_7 C3_7 108.0(3) . . ? O4_7 C4_7 C5_7 109.8(3) . . ? C3_7 C4_7 C5_7 108.7(3) . . ? O5_7 C5_7 C6_7 104.8(4) . . ? O5_7 C5_7 C4_7 111.1(4) . . ? C6_7 C5_7 C4_7 111.8(4) . . ? O6_7 C6_7 C5_7 109.9(4) . . ? C1_1 O4_7 C4_7 117.6(3) . . ? C1_7 O5_7 C5_7 115.2(3) . . ? O5_8 C1_8 O4_14 111.3(4) . . ? O5_8 C1_8 C2_8 109.4(3) . . ? O4_14 C1_8 C2_8 108.5(3) . . ? O2_8 C2_8 C3_8 110.7(4) . . ? O2_8 C2_8 C1_8 109.0(3) . . ? C3_8 C2_8 C1_8 110.6(4) . . ? O3_8 C3_8 C2_8 111.2(4) . . ? O3_8 C3_8 C4_8 107.9(3) . . ? C2_8 C3_8 C4_8 108.1(3) . . ? O4_8 C4_8 C3_8 108.2(3) . . ? O4_8 C4_8 C5_8 109.9(3) . . ? C3_8 C4_8 C5_8 109.6(3) . . ? O5_8 C5_8 C6_8 104.9(4) . . ? O5_8 C5_8 C4_8 110.8(3) . . ? C6_8 C5_8 C4_8 111.8(4) . . ? O6_8 C6_8 C5_8 111.7(4) . . ? C4_8 O4_8 C1_9 117.7(3) . . ? C1_8 O5_8 C5_8 115.4(3) . . ? O5_9 C1_9 O4_8 110.4(4) . . ? O5_9 C1_9 C2_9 110.5(4) . . ? O4_8 C1_9 C2_9 108.6(3) . . ? O2_9 C2_9 C1_9 110.7(4) . . ? O2_9 C2_9 C3_9 111.9(4) . . ? C1_9 C2_9 C3_9 109.9(4) . . ? O3_9 C3_9 C4_9 110.6(4) . . ? O3_9 C3_9 C2_9 109.2(4) . . ? C4_9 C3_9 C2_9 108.1(4) . . ? O4_9 C4_9 C5_9 108.3(4) . . ? O4_9 C4_9 C3_9 107.7(3) . . ? C5_9 C4_9 C3_9 111.5(4) . . ? O5_9 C5_9 C6_9 106.6(4) . . ? O5_9 C5_9 C4_9 111.1(4) . . ? C6_9 C5_9 C4_9 113.0(4) . . ? O6_9 C6_9 C5_9 107.6(5) . . ? C1_10 O4_9 C4_9 119.0(3) . . ? C1_9 O5_9 C5_9 114.5(3) . . ? O5_10 C1_10 O4_9 111.0(4) . . ? O5_10 C1_10 C2_10 110.1(3) . . ? O4_9 C1_10 C2_10 107.4(3) . . ? O2_10 C2_10 C1_10 110.6(3) . . ? O2_10 C2_10 C3_10 110.2(4) . . ? C1_10 C2_10 C3_10 108.2(4) . . ? O3_10 C3_10 C2_10 109.8(4) . . ? O3_10 C3_10 C4_10 107.9(3) . . ? C2_10 C3_10 C4_10 108.8(3) . . ? O4_10 C4_10 C3_10 106.3(3) . . ? O4_10 C4_10 C5_10 108.5(3) . . ? C3_10 C4_10 C5_10 110.9(3) . . ? O5_10 C5_10 C6_10 106.4(3) . . ? O5_10 C5_10 C4_10 110.2(3) . . ? C6_10 C5_10 C4_10 112.2(3) . . ? O6_10 C6_10 C5_10 110.7(4) . . ? C1_11 O4_10 C4_10 117.3(3) . . ? C1_10 O5_10 C5_10 114.4(3) . . ? O5_11 C1_11 O4_10 111.0(4) . . ? O5_11 C1_11 C2_11 110.2(3) . . ? O4_10 C1_11 C2_11 108.9(3) . . ? O2_11 C2_11 C3_11 111.6(4) . . ? O2_11 C2_11 C1_11 109.6(3) . . ? C3_11 C2_11 C1_11 110.9(4) . . ? O3_11 C3_11 C2_11 109.2(4) . . ? O3_11 C3_11 C4_11 111.3(3) . . ? C2_11 C3_11 C4_11 107.1(3) . . ? O4_11 C4_11 C3_11 107.5(3) . . ? O4_11 C4_11 C5_11 110.2(4) . . ? C3_11 C4_11 C5_11 108.6(3) . . ? O5_11 C5_11 C6_11 107.0(4) . . ? O5_11 C5_11 C4_11 108.5(4) . . ? C6_11 C5_11 C4_11 113.0(4) . . ? O6_11 C6_11 C5_11 110.2(7) . . ? C1_12 O4_11 C4_11 116.9(3) . . ? C1_11 O5_11 C5_11 114.2(3) . . ? O4_11 C1_12 O5_12 111.7(3) . . ? O4_11 C1_12 C2_12 108.1(3) . . ? O5_12 C1_12 C2_12 110.1(3) . . ? O2_12 C2_12 C3_12 110.7(3) . . ? O2_12 C2_12 C1_12 110.0(3) . . ? C3_12 C2_12 C1_12 109.3(3) . . ? O3_12 C3_12 C2_12 110.9(4) . . ? O3_12 C3_12 C4_12 108.3(3) . . ? C2_12 C3_12 C4_12 108.6(3) . . ? O4_12 C4_12 C3_12 106.7(3) . . ? O4_12 C4_12 C5_12 109.3(3) . . ? C3_12 C4_12 C5_12 111.9(3) . . ? O5_12 C5_12 C6_12 106.2(4) . . ? O5_12 C5_12 C4_12 110.9(3) . . ? C6_12 C5_12 C4_12 112.3(4) . . ? O6_12 C6_12 C5_12 112.0(4) . . ? C1_13 O4_12 C4_12 118.3(3) . . ? C1_12 O5_12 C5_12 113.7(3) . . ? O5_13 C1_13 O4_12 110.8(4) . . ? O5_13 C1_13 C2_13 111.1(4) . . ? O4_12 C1_13 C2_13 108.1(3) . . ? O2_13 C2_13 C3_13 111.5(4) . . ? O2_13 C2_13 C1_13 110.4(4) . . ? C3_13 C2_13 C1_13 109.2(3) . . ? O3_13 C3_13 C2_13 108.3(3) . . ? O3_13 C3_13 C4_13 110.2(3) . . ? C2_13 C3_13 C4_13 109.1(3) . . ? O4_13 C4_13 C3_13 106.9(3) . . ? O4_13 C4_13 C5_13 109.1(3) . . ? C3_13 C4_13 C5_13 109.6(3) . . ? O5_13 C5_13 C6_13 106.9(4) . . ? O5_13 C5_13 C4_13 109.8(4) . . ? C6_13 C5_13 C4_13 112.8(4) . . ? O6_13 C6_13 C5_13 110.8(6) . . ? C1_14 O4_13 C4_13 117.7(3) . . ? C1_13 O5_13 C5_13 113.4(3) . . ? O4_13 C1_14 O5_14 111.5(3) . . ? O4_13 C1_14 C2_14 108.1(3) . . ? O5_14 C1_14 C2_14 110.1(3) . . ? O2_14 C2_14 C3_14 111.4(3) . . ? O2_14 C2_14 C1_14 110.2(3) . . ? C3_14 C2_14 C1_14 108.8(3) . . ? O3_14 C3_14 C4_14 111.3(3) . . ? O3_14 C3_14 C2_14 108.5(3) . . ? C4_14 C3_14 C2_14 108.7(3) . . ? O4_14 C4_14 C3_14 107.8(3) . . ? O4_14 C4_14 C5_14 108.8(3) . . ? C3_14 C4_14 C5_14 110.8(3) . . ? O5_14 C5_14 C6_14 106.6(3) . . ? O5_14 C5_14 C4_14 110.4(3) . . ? C6_14 C5_14 C4_14 112.8(3) . . ? O6_14 C6_14 C5_14 111.9(4) . . ? C1_8 O4_14 C4_14 117.1(3) . . ? C1_14 O5_14 C5_14 113.8(3) . . ? C3A_39 C4A_39 C3B_39 93.0(12) . . ? C3A_39 C4A_39 C10A_39 113.5(12) . . ? C3B_39 C4A_39 C10A_39 111.8(14) . . ? C3A_39 C4A_39 C11A_39 116.8(17) . . ? C3B_39 C4A_39 C11A_39 106.2(19) . . ? C10A_39 C4A_39 C11A_39 113.5(15) . . ? C10A_39 C5A_39 C6A_39 119.9(10) . . ? C7A_39 C6A_39 C5A_39 120.3(10) . . ? OHA_39 C7A_39 C6A_39 122.1(10) . . ? OHA_39 C7A_39 C8A_39 117.1(10) . . ? C6A_39 C7A_39 C8A_39 120.1(9) . . ? C7A_39 C8A_39 C9A_39 119.3(9) . . ? C10A_39 C9A_39 C8A_39 120.2(9) . . ? C10A_39 C9A_39 O1A_39 117.2(9) . . ? C8A_39 C9A_39 O1A_39 122.5(10) . . ? C9A_39 C10A_39 C5A_39 120.1(9) . . ? C9A_39 C10A_39 C4A_39 123.4(9) . . ? C5A_39 C10A_39 C4A_39 116.6(10) . . ? O2A_39 C2A_39 O1A_39 118.6(12) . . ? O2A_39 C2A_39 C3A_39 121.7(12) . . ? O1A_39 C2A_39 C3A_39 118.8(10) . . ? C2A_39 O1A_39 C9A_39 123.8(11) . . ? C4A_39 C3A_39 C2A_39 120.1(12) . . ? C4A_39 C3A_39 C4B_39 91.4(11) . . ? C2A_39 C3A_39 C4B_39 127.7(14) . . ? C5B_39 C6B_39 C7B_39 120.8(10) . . ? C6B_39 C5B_39 C10B_39 122.2(11) . . ? C9B_39 C10B_39 C5B_39 116.7(9) . . ? C9B_39 C10B_39 C4B_39 123.3(9) . . ? C5B_39 C10B_39 C4B_39 119.0(9) . . ? C10B_39 C9B_39 O1B_39 118.6(9) . . ? C10B_39 C9B_39 C8B_39 120.5(9) . . ? O1B_39 C9B_39 C8B_39 120.5(10) . . ? C7B_39 C8B_39 C9B_39 120.5(10) . . ? OHB_39 C7B_39 C6B_39 119.9(10) . . ? OHB_39 C7B_39 C8B_39 122.6(10) . . ? C6B_39 C7B_39 C8B_39 117.4(9) . . ? C10B_39 C4B_39 C11B_39 108.4(19) . . ? C10B_39 C4B_39 C3B_39 113.7(11) . . ? C11B_39 C4B_39 C3B_39 118(2) . . ? C10B_39 C4B_39 C3A_39 115.3(12) . . ? C11B_39 C4B_39 C3A_39 115.7(19) . . ? C3B_39 C4B_39 C3A_39 84.7(14) . . ? O2B_39 C2B_39 O1B_39 115.8(15) . . ? O2B_39 C2B_39 C3B_39 123.1(16) . . ? O1B_39 C2B_39 C3B_39 121.1(11) . . ? C2B_39 O1B_39 C9B_39 124.5(10) . . ? C2B_39 C3B_39 C4A_39 125(2) . . ? C2B_39 C3B_39 C4B_39 116.5(12) . . ? C4A_39 C3B_39 C4B_39 90.9(14) . . ? C2A_40 O1A_40 C9A_40 120.8(11) . . ? C10A_40 C4A_40 C3A_40 110.2(13) . . ? C10A_40 C4A_40 C3B_40 116.6(18) . . ? C3A_40 C4A_40 C3B_40 86.5(14) . . ? C10A_40 C4A_40 C11A_40 100(4) . . ? C3A_40 C4A_40 C11A_40 147(4) . . ? C3B_40 C4A_40 C11A_40 90(4) . . ? C6A_40 C5A_40 C10A_40 119.7(12) . . ? C5A_40 C6A_40 C7A_40 121.0(12) . . ? OHA_40 C7A_40 C6A_40 121.9(13) . . ? OHA_40 C7A_40 C8A_40 117.1(13) . . ? C6A_40 C7A_40 C8A_40 119.7(11) . . ? C7A_40 C8A_40 C9A_40 118.2(11) . . ? C10A_40 C9A_40 C8A_40 121.6(10) . . ? C10A_40 C9A_40 O1A_40 121.3(11) . . ? C8A_40 C9A_40 O1A_40 117.1(12) . . ? C5A_40 C10A_40 C9A_40 119.2(11) . . ? C5A_40 C10A_40 C4A_40 115.5(13) . . ? C9A_40 C10A_40 C4A_40 124.9(12) . . ? O2A_40 C2A_40 O1A_40 119.9(13) . . ? O2A_40 C2A_40 C3A_40 120.8(13) . . ? O1A_40 C2A_40 C3A_40 119.1(11) . . ? C2A_40 C3A_40 C4A_40 121.8(13) . . ? C2A_40 C3A_40 C4B_40 108.2(17) . . ? C4A_40 C3A_40 C4B_40 93.6(14) . . ? C10B_40 C4B_40 C3B_40 111.2(15) . . ? C10B_40 C4B_40 C3A_40 113.5(16) . . ? C3B_40 C4B_40 C3A_40 86.4(15) . . ? C10B_40 C4B_40 C11B_40 118(2) . . ? C3B_40 C4B_40 C11B_40 122(3) . . ? C3A_40 C4B_40 C11B_40 99(3) . . ? C6B_40 C5B_40 C10B_40 120.1(12) . . ? C5B_40 C6B_40 C7B_40 120.4(12) . . ? OHB_40 C7B_40 C6B_40 119.5(11) . . ? OHB_40 C7B_40 C8B_40 120.1(11) . . ? C6B_40 C7B_40 C8B_40 119.9(11) . . ? C7B_40 C8B_40 C9B_40 118.4(11) . . ? C10B_40 C9B_40 C8B_40 121.1(11) . . ? C10B_40 C9B_40 O1B_40 122.8(11) . . ? C8B_40 C9B_40 O1B_40 115.6(12) . . ? C9B_40 C10B_40 C5B_40 118.9(11) . . ? C9B_40 C10B_40 C4B_40 122.5(12) . . ? C5B_40 C10B_40 C4B_40 118.3(13) . . ? C2B_40 O1B_40 C9B_40 121.7(11) . . ? O2B_40 C2B_40 O1B_40 116.2(13) . . ? O2B_40 C2B_40 C3B_40 125.0(13) . . ? O1B_40 C2B_40 C3B_40 118.7(12) . . ? C2B_40 C3B_40 C4B_40 121.0(15) . . ? C2B_40 C3B_40 C4A_40 125(2) . . ? C4B_40 C3B_40 C4A_40 92.8(15) . . ? C2A_41 O1A_41 C9A_41 121.6(12) . . ? O2A_41 C2A_41 O1A_41 119.5(14) . . ? O2A_41 C2A_41 C3A_41 120.4(13) . . ? O1A_41 C2A_41 C3A_41 119.7(11) . . ? C2A_41 C3A_41 C4B_41 119.1(16) . . ? C2A_41 C3A_41 C4A_41 120.2(13) . . ? C4B_41 C3A_41 C4A_41 94.1(13) . . ? C10A_41 C4A_41 C3A_41 111.6(13) . . ? C10A_41 C4A_41 C3B_41 113.0(18) . . ? C3A_41 C4A_41 C3B_41 85.8(12) . . ? C10A_41 C4A_41 C11A_41 125(2) . . ? C3A_41 C4A_41 C11A_41 104(2) . . ? C3B_41 C4A_41 C11A_41 110(2) . . ? C6A_41 C5A_41 C10A_41 119.5(13) . . ? C5A_41 C6A_41 C7A_41 121.3(13) . . ? OHA_41 C7A_41 C8A_41 119.5(13) . . ? OHA_41 C7A_41 C6A_41 121.2(13) . . ? C8A_41 C7A_41 C6A_41 119.2(11) . . ? C7A_41 C8A_41 C9A_41 119.6(11) . . ? C10A_41 C9A_41 C8A_41 120.9(11) . . ? C10A_41 C9A_41 O1A_41 122.0(11) . . ? C8A_41 C9A_41 O1A_41 116.8(13) . . ? C9A_41 C10A_41 C5A_41 119.4(12) . . ? C9A_41 C10A_41 C4A_41 122.9(13) . . ? C5A_41 C10A_41 C4A_41 117.6(13) . . ? C2B_41 O1B_41 C9B_41 122.3(12) . . ? O2B_41 C2B_41 O1B_41 117.4(13) . . ? O2B_41 C2B_41 C3B_41 125.4(13) . . ? O1B_41 C2B_41 C3B_41 117.2(11) . . ? C2B_41 C3B_41 C4B_41 121.4(13) . . ? C2B_41 C3B_41 C4A_41 119.2(17) . . ? C4B_41 C3B_41 C4A_41 91.8(13) . . ? C10B_41 C4B_41 C3A_41 110.5(17) . . ? C10B_41 C4B_41 C3B_41 112.5(14) . . ? C3A_41 C4B_41 C3B_41 88.2(13) . . ? C10B_41 C4B_41 C11B_41 132(2) . . ? C3A_41 C4B_41 C11B_41 108(2) . . ? C3B_41 C4B_41 C11B_41 97(2) . . ? C6B_41 C5B_41 C10B_41 120.7(13) . . ? C5B_41 C6B_41 C7B_41 120.3(12) . . ? OHB_41 C7B_41 C6B_41 123.7(14) . . ? OHB_41 C7B_41 C8B_41 116.9(13) . . ? C6B_41 C7B_41 C8B_41 119.0(11) . . ? C9B_41 C8B_41 C7B_41 120.0(11) . . ? C8B_41 C9B_41 C10B_41 121.2(11) . . ? C8B_41 C9B_41 O1B_41 114.4(13) . . ? C10B_41 C9B_41 O1B_41 124.3(12) . . ? C9B_41 C10B_41 C5B_41 118.4(12) . . ? C9B_41 C10B_41 C4B_41 118.9(12) . . ? C5B_41 C10B_41 C4B_41 122.6(13) . . ? 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 O4_7 C1_1 C2_1 O2_1 62.7(5) . . . . ? O5_1 C1_1 C2_1 O2_1 -176.8(4) . . . . ? O4_7 C1_1 C2_1 C3_1 -62.3(4) . . . . ? O5_1 C1_1 C2_1 C3_1 58.2(4) . . . . ? O2_1 C2_1 C3_1 O3_1 59.4(5) . . . . ? C1_1 C2_1 C3_1 O3_1 -176.4(3) . . . . ? O2_1 C2_1 C3_1 C4_1 180.0(4) . . . . ? C1_1 C2_1 C3_1 C4_1 -55.8(5) . . . . ? O3_1 C3_1 C4_1 O4_1 -67.8(4) . . . . ? C2_1 C3_1 C4_1 O4_1 170.7(3) . . . . ? O3_1 C3_1 C4_1 C5_1 174.1(4) . . . . ? C2_1 C3_1 C4_1 C5_1 52.6(5) . . . . ? O4_1 C4_1 C5_1 O5_1 -170.1(3) . . . . ? C3_1 C4_1 C5_1 O5_1 -52.6(4) . . . . ? O4_1 C4_1 C5_1 C6_1 71.2(5) . . . . ? C3_1 C4_1 C5_1 C6_1 -171.2(4) . . . . ? O5_1 C5_1 C6_1 O6_1 62.6(6) . . . . ? C4_1 C5_1 C6_1 O6_1 -176.4(5) . . . . ? C3_1 C4_1 O4_1 C1_2 126.2(4) . . . . ? C5_1 C4_1 O4_1 C1_2 -114.3(4) . . . . ? O4_7 C1_1 O5_1 C5_1 58.1(5) . . . . ? C2_1 C1_1 O5_1 C5_1 -60.9(5) . . . . ? C6_1 C5_1 O5_1 C1_1 -179.6(4) . . . . ? C4_1 C5_1 O5_1 C1_1 58.6(5) . . . . ? C4_1 O4_1 C1_2 O5_2 111.5(4) . . . . ? C4_1 O4_1 C1_2 C2_2 -127.3(4) . . . . ? O5_2 C1_2 C2_2 O2_2 -175.7(4) . . . . ? O4_1 C1_2 C2_2 O2_2 62.7(5) . . . . ? O5_2 C1_2 C2_2 C3_2 61.0(4) . . . . ? O4_1 C1_2 C2_2 C3_2 -60.6(4) . . . . ? O2_2 C2_2 C3_2 O3_2 59.8(5) . . . . ? C1_2 C2_2 C3_2 O3_2 -177.9(3) . . . . ? O2_2 C2_2 C3_2 C4_2 178.8(3) . . . . ? C1_2 C2_2 C3_2 C4_2 -58.9(4) . . . . ? O3_2 C3_2 C4_2 O4_2 -65.5(4) . . . . ? C2_2 C3_2 C4_2 O4_2 175.3(3) . . . . ? O3_2 C3_2 C4_2 C5_2 174.0(3) . . . . ? C2_2 C3_2 C4_2 C5_2 54.9(4) . . . . ? O4_2 C4_2 C5_2 O5_2 -170.1(3) . . . . ? C3_2 C4_2 C5_2 O5_2 -51.2(5) . . . . ? O4_2 C4_2 C5_2 C6_2 71.1(4) . . . . ? C3_2 C4_2 C5_2 C6_2 -170.0(4) . . . . ? O5_2 C5_2 C6_2 O6_2 -66.6(5) . . . . ? C4_2 C5_2 C6_2 O6_2 55.3(5) . . . . ? C3_2 C4_2 O4_2 C1_3 132.9(3) . . . . ? C5_2 C4_2 O4_2 C1_3 -105.8(4) . . . . ? O4_1 C1_2 O5_2 C5_2 60.0(4) . . . . ? C2_2 C1_2 O5_2 C5_2 -59.2(4) . . . . ? C6_2 C5_2 O5_2 C1_2 176.5(3) . . . . ? C4_2 C5_2 O5_2 C1_2 53.7(5) . . . . ? C4_2 O4_2 C1_3 O5_3 116.4(3) . . . . ? C4_2 O4_2 C1_3 C2_3 -122.2(3) . . . . ? O4_2 C1_3 C2_3 O2_3 57.1(4) . . . . ? O5_3 C1_3 C2_3 O2_3 178.9(4) . . . . ? O4_2 C1_3 C2_3 C3_3 -65.7(4) . . . . ? O5_3 C1_3 C2_3 C3_3 56.1(5) . . . . ? O2_3 C2_3 C3_3 O3_3 62.6(5) . . . . ? C1_3 C2_3 C3_3 O3_3 -176.1(3) . . . . ? O2_3 C2_3 C3_3 C4_3 -179.4(3) . . . . ? C1_3 C2_3 C3_3 C4_3 -58.1(5) . . . . ? O3_3 C3_3 C4_3 O4_3 -62.7(4) . . . . ? C2_3 C3_3 C4_3 O4_3 178.3(3) . . . . ? O3_3 C3_3 C4_3 C5_3 178.6(3) . . . . ? C2_3 C3_3 C4_3 C5_3 59.6(4) . . . . ? O4_3 C4_3 C5_3 O5_3 -178.0(3) . . . . ? C3_3 C4_3 C5_3 O5_3 -59.7(4) . . . . ? O4_3 C4_3 C5_3 C6_3 64.1(5) . . . . ? C3_3 C4_3 C5_3 C6_3 -177.6(4) . . . . ? O5_3 C5_3 C6_3 O6_3 -63.6(5) . . . . ? C4_3 C5_3 C6_3 O6_3 55.8(5) . . . . ? C3_3 C4_3 O4_3 C1_4 124.8(4) . . . . ? C5_3 C4_3 O4_3 C1_4 -117.0(4) . . . . ? O4_2 C1_3 O5_3 C5_3 63.3(5) . . . . ? C2_3 C1_3 O5_3 C5_3 -57.5(5) . . . . ? C6_3 C5_3 O5_3 C1_3 -179.0(4) . . . . ? C4_3 C5_3 O5_3 C1_3 59.8(5) . . . . ? C4_3 O4_3 C1_4 O5_4 108.6(4) . . . . ? C4_3 O4_3 C1_4 C2_4 -129.6(3) . . . . ? O5_4 C1_4 C2_4 O2_4 -175.6(3) . . . . ? O4_3 C1_4 C2_4 O2_4 61.6(4) . . . . ? O5_4 C1_4 C2_4 C3_4 60.7(4) . . . . ? O4_3 C1_4 C2_4 C3_4 -62.1(4) . . . . ? O2_4 C2_4 C3_4 O3_4 60.5(4) . . . . ? C1_4 C2_4 C3_4 O3_4 -176.4(3) . . . . ? O2_4 C2_4 C3_4 C4_4 -179.3(3) . . . . ? C1_4 C2_4 C3_4 C4_4 -56.2(4) . . . . ? O3_4 C3_4 C4_4 O4_4 -67.9(4) . . . . ? C2_4 C3_4 C4_4 O4_4 171.7(3) . . . . ? O3_4 C3_4 C4_4 C5_4 172.4(3) . . . . ? C2_4 C3_4 C4_4 C5_4 52.1(4) . . . . ? O4_4 C4_4 C5_4 O5_4 -167.5(3) . . . . ? C3_4 C4_4 C5_4 O5_4 -49.3(5) . . . . ? O4_4 C4_4 C5_4 C6_4 74.1(4) . . . . ? C3_4 C4_4 C5_4 C6_4 -167.7(4) . . . . ? O5_4 C5_4 C6_4 O6_4 -64.9(4) . . . . ? C4_4 C5_4 C6_4 O6_4 56.4(5) . . . . ? C3_4 C4_4 O4_4 C1_5 129.2(4) . . . . ? C5_4 C4_4 O4_4 C1_5 -108.5(4) . . . . ? O4_3 C1_4 O5_4 C5_4 60.0(4) . . . . ? C2_4 C1_4 O5_4 C5_4 -60.2(4) . . . . ? C6_4 C5_4 O5_4 C1_4 175.7(3) . . . . ? C4_4 C5_4 O5_4 C1_4 53.6(4) . . . . ? C4_4 O4_4 C1_5 O5_5 114.8(4) . . . . ? C4_4 O4_4 C1_5 C2_5 -124.3(4) . . . . ? O5_5 C1_5 C2_5 O2_5 -179.4(4) . . . . ? O4_4 C1_5 C2_5 O2_5 60.0(5) . . . . ? O5_5 C1_5 C2_5 C3_5 58.0(4) . . . . ? O4_4 C1_5 C2_5 C3_5 -62.6(4) . . . . ? O2_5 C2_5 C3_5 O3_5 61.0(4) . . . . ? C1_5 C2_5 C3_5 O3_5 -176.2(3) . . . . ? O2_5 C2_5 C3_5 C4_5 -179.1(3) . . . . ? C1_5 C2_5 C3_5 C4_5 -56.2(4) . . . . ? O3_5 C3_5 C4_5 O4_5 -65.5(4) . . . . ? C2_5 C3_5 C4_5 O4_5 174.3(3) . . . . ? O3_5 C3_5 C4_5 C5_5 175.8(3) . . . . ? C2_5 C3_5 C4_5 C5_5 55.5(4) . . . . ? O4_5 C4_5 C5_5 O5_5 -173.7(3) . . . . ? C3_5 C4_5 C5_5 O5_5 -56.1(4) . . . . ? O4_5 C4_5 C5_5 C6_5 67.4(5) . . . . ? C3_5 C4_5 C5_5 C6_5 -175.0(4) . . . . ? O5_5 C5_5 C6_5 O6_5 64.3(6) . . . . ? C4_5 C5_5 C6_5 O6_5 -175.4(5) . . . . ? C3_5 C4_5 O4_5 C1_6 123.8(3) . . . . ? C5_5 C4_5 O4_5 C1_6 -117.2(4) . . . . ? O4_4 C1_5 O5_5 C5_5 59.1(5) . . . . ? C2_5 C1_5 O5_5 C5_5 -60.4(5) . . . . ? C6_5 C5_5 O5_5 C1_5 -179.1(4) . . . . ? C4_5 C5_5 O5_5 C1_5 59.4(5) . . . . ? C4_5 O4_5 C1_6 O5_6 111.0(4) . . . . ? C4_5 O4_5 C1_6 C2_6 -128.0(3) . . . . ? O5_6 C1_6 C2_6 O2_6 -176.7(3) . . . . ? O4_5 C1_6 C2_6 O2_6 62.0(4) . . . . ? O5_6 C1_6 C2_6 C3_6 59.1(4) . . . . ? O4_5 C1_6 C2_6 C3_6 -62.2(4) . . . . ? O2_6 C2_6 C3_6 O3_6 58.0(5) . . . . ? C1_6 C2_6 C3_6 O3_6 -178.3(3) . . . . ? O2_6 C2_6 C3_6 C4_6 178.5(3) . . . . ? C1_6 C2_6 C3_6 C4_6 -57.9(4) . . . . ? O3_6 C3_6 C4_6 O4_6 -65.3(4) . . . . ? C2_6 C3_6 C4_6 O4_6 175.7(3) . . . . ? O3_6 C3_6 C4_6 C5_6 175.1(3) . . . . ? C2_6 C3_6 C4_6 C5_6 56.0(4) . . . . ? O4_6 C4_6 C5_6 O5_6 -172.5(3) . . . . ? C3_6 C4_6 C5_6 O5_6 -53.4(4) . . . . ? O4_6 C4_6 C5_6 C6_6 68.8(5) . . . . ? C3_6 C4_6 C5_6 C6_6 -172.1(4) . . . . ? O5_6 C5_6 C6_6 O6_6 -65.6(5) . . . . ? C4_6 C5_6 C6_6 O6_6 55.5(5) . . . . ? C3_6 C4_6 O4_6 C1_7 125.6(4) . . . . ? C5_6 C4_6 O4_6 C1_7 -113.5(4) . . . . ? O4_5 C1_6 O5_6 C5_6 60.5(5) . . . . ? C2_6 C1_6 O5_6 C5_6 -58.7(4) . . . . ? C6_6 C5_6 O5_6 C1_6 178.1(4) . . . . ? C4_6 C5_6 O5_6 C1_6 55.6(5) . . . . ? C4_6 O4_6 C1_7 O5_7 115.4(4) . . . . ? C4_6 O4_6 C1_7 C2_7 -122.3(4) . . . . ? O4_6 C1_7 C2_7 O2_7 55.7(5) . . . . ? O5_7 C1_7 C2_7 O2_7 179.4(4) . . . . ? O4_6 C1_7 C2_7 C3_7 -64.6(4) . . . . ? O5_7 C1_7 C2_7 C3_7 59.1(5) . . . . ? O2_7 C2_7 C3_7 O3_7 61.3(5) . . . . ? C1_7 C2_7 C3_7 O3_7 -178.5(3) . . . . ? O2_7 C2_7 C3_7 C4_7 179.6(3) . . . . ? C1_7 C2_7 C3_7 C4_7 -60.2(4) . . . . ? O3_7 C3_7 C4_7 O4_7 -62.9(5) . . . . ? C2_7 C3_7 C4_7 O4_7 176.7(3) . . . . ? O3_7 C3_7 C4_7 C5_7 178.0(4) . . . . ? C2_7 C3_7 C4_7 C5_7 57.6(5) . . . . ? O4_7 C4_7 C5_7 O5_7 -172.3(3) . . . . ? C3_7 C4_7 C5_7 O5_7 -54.3(5) . . . . ? O4_7 C4_7 C5_7 C6_7 71.1(5) . . . . ? C3_7 C4_7 C5_7 C6_7 -171.0(4) . . . . ? O5_7 C5_7 C6_7 O6_7 -56.0(5) . . . . ? C4_7 C5_7 C6_7 O6_7 64.4(6) . . . . ? O5_1 C1_1 O4_7 C4_7 117.8(4) . . . . ? C2_1 C1_1 O4_7 C4_7 -123.1(4) . . . . ? C3_7 C4_7 O4_7 C1_1 129.3(4) . . . . ? C5_7 C4_7 O4_7 C1_1 -112.3(4) . . . . ? O4_6 C1_7 O5_7 C5_7 64.4(5) . . . . ? C2_7 C1_7 O5_7 C5_7 -57.8(5) . . . . ? C6_7 C5_7 O5_7 C1_7 177.0(4) . . . . ? C4_7 C5_7 O5_7 C1_7 56.1(5) . . . . ? O5_8 C1_8 C2_8 O2_8 -179.8(4) . . . . ? O4_14 C1_8 C2_8 O2_8 58.6(5) . . . . ? O5_8 C1_8 C2_8 C3_8 58.3(5) . . . . ? O4_14 C1_8 C2_8 C3_8 -63.3(4) . . . . ? O2_8 C2_8 C3_8 O3_8 61.8(5) . . . . ? C1_8 C2_8 C3_8 O3_8 -177.3(3) . . . . ? O2_8 C2_8 C3_8 C4_8 -180.0(3) . . . . ? C1_8 C2_8 C3_8 C4_8 -59.0(4) . . . . ? O3_8 C3_8 C4_8 O4_8 -63.2(5) . . . . ? C2_8 C3_8 C4_8 O4_8 176.5(3) . . . . ? O3_8 C3_8 C4_8 C5_8 177.0(4) . . . . ? C2_8 C3_8 C4_8 C5_8 56.7(4) . . . . ? O4_8 C4_8 C5_8 O5_8 -173.2(3) . . . . ? C3_8 C4_8 C5_8 O5_8 -54.4(5) . . . . ? O4_8 C4_8 C5_8 C6_8 70.2(5) . . . . ? C3_8 C4_8 C5_8 C6_8 -171.0(4) . . . . ? O5_8 C5_8 C6_8 O6_8 -58.1(5) . . . . ? C4_8 C5_8 C6_8 O6_8 62.1(6) . . . . ? C3_8 C4_8 O4_8 C1_9 129.0(4) . . . . ? C5_8 C4_8 O4_8 C1_9 -111.4(4) . . . . ? O4_14 C1_8 O5_8 C5_8 62.7(5) . . . . ? C2_8 C1_8 O5_8 C5_8 -57.2(5) . . . . ? C6_8 C5_8 O5_8 C1_8 176.9(4) . . . . ? C4_8 C5_8 O5_8 C1_8 56.1(5) . . . . ? C4_8 O4_8 C1_9 O5_9 115.0(4) . . . . ? C4_8 O4_8 C1_9 C2_9 -123.7(4) . . . . ? O5_9 C1_9 C2_9 O2_9 -177.4(3) . . . . ? O4_8 C1_9 C2_9 O2_9 61.4(4) . . . . ? O5_9 C1_9 C2_9 C3_9 58.6(4) . . . . ? O4_8 C1_9 C2_9 C3_9 -62.6(4) . . . . ? O2_9 C2_9 C3_9 O3_9 59.5(5) . . . . ? C1_9 C2_9 C3_9 O3_9 -177.2(3) . . . . ? O2_9 C2_9 C3_9 C4_9 179.8(4) . . . . ? C1_9 C2_9 C3_9 C4_9 -56.8(5) . . . . ? O3_9 C3_9 C4_9 O4_9 -67.2(5) . . . . ? C2_9 C3_9 C4_9 O4_9 173.4(4) . . . . ? O3_9 C3_9 C4_9 C5_9 174.1(4) . . . . ? C2_9 C3_9 C4_9 C5_9 54.7(5) . . . . ? O4_9 C4_9 C5_9 O5_9 -171.6(3) . . . . ? C3_9 C4_9 C5_9 O5_9 -53.3(5) . . . . ? O4_9 C4_9 C5_9 C6_9 68.5(5) . . . . ? C3_9 C4_9 C5_9 C6_9 -173.1(4) . . . . ? O5_9 C5_9 C6_9 O6_9 -62.3(6) . . . . ? C4_9 C5_9 C6_9 O6_9 60.1(6) . . . . ? C5_9 C4_9 O4_9 C1_10 -113.6(4) . . . . ? C3_9 C4_9 O4_9 C1_10 125.7(4) . . . . ? O4_8 C1_9 O5_9 C5_9 61.9(5) . . . . ? C2_9 C1_9 O5_9 C5_9 -58.2(5) . . . . ? C6_9 C5_9 O5_9 C1_9 179.1(5) . . . . ? C4_9 C5_9 O5_9 C1_9 55.4(5) . . . . ? C4_9 O4_9 C1_10 O5_10 112.7(4) . . . . ? C4_9 O4_9 C1_10 C2_10 -126.9(4) . . . . ? O5_10 C1_10 C2_10 O2_10 -177.7(3) . . . . ? O4_9 C1_10 C2_10 O2_10 61.3(5) . . . . ? O5_10 C1_10 C2_10 C3_10 61.4(4) . . . . ? O4_9 C1_10 C2_10 C3_10 -59.5(4) . . . . ? O2_10 C2_10 C3_10 O3_10 62.2(5) . . . . ? C1_10 C2_10 C3_10 O3_10 -176.7(3) . . . . ? O2_10 C2_10 C3_10 C4_10 -179.8(3) . . . . ? C1_10 C2_10 C3_10 C4_10 -58.8(4) . . . . ? O3_10 C3_10 C4_10 O4_10 -68.2(4) . . . . ? C2_10 C3_10 C4_10 O4_10 172.6(3) . . . . ? O3_10 C3_10 C4_10 C5_10 174.1(4) . . . . ? C2_10 C3_10 C4_10 C5_10 54.9(5) . . . . ? O4_10 C4_10 C5_10 O5_10 -168.4(3) . . . . ? C3_10 C4_10 C5_10 O5_10 -52.0(5) . . . . ? O4_10 C4_10 C5_10 C6_10 73.2(4) . . . . ? C3_10 C4_10 C5_10 C6_10 -170.4(4) . . . . ? O5_10 C5_10 C6_10 O6_10 -67.2(5) . . . . ? C4_10 C5_10 C6_10 O6_10 53.5(5) . . . . ? C3_10 C4_10 O4_10 C1_11 133.6(4) . . . . ? C5_10 C4_10 O4_10 C1_11 -107.2(4) . . . . ? O4_9 C1_10 O5_10 C5_10 57.4(4) . . . . ? C2_10 C1_10 O5_10 C5_10 -61.3(5) . . . . ? C6_10 C5_10 O5_10 C1_10 177.8(3) . . . . ? C4_10 C5_10 O5_10 C1_10 55.9(5) . . . . ? C4_10 O4_10 C1_11 O5_11 115.2(4) . . . . ? C4_10 O4_10 C1_11 C2_11 -123.3(4) . . . . ? O5_11 C1_11 C2_11 O2_11 179.4(4) . . . . ? O4_10 C1_11 C2_11 O2_11 57.4(5) . . . . ? O5_11 C1_11 C2_11 C3_11 55.8(5) . . . . ? O4_10 C1_11 C2_11 C3_11 -66.2(5) . . . . ? O2_11 C2_11 C3_11 O3_11 59.3(5) . . . . ? C1_11 C2_11 C3_11 O3_11 -178.3(3) . . . . ? O2_11 C2_11 C3_11 C4_11 179.9(3) . . . . ? C1_11 C2_11 C3_11 C4_11 -57.6(5) . . . . ? O3_11 C3_11 C4_11 O4_11 -61.4(5) . . . . ? C2_11 C3_11 C4_11 O4_11 179.3(3) . . . . ? O3_11 C3_11 C4_11 C5_11 179.4(4) . . . . ? C2_11 C3_11 C4_11 C5_11 60.0(5) . . . . ? O4_11 C4_11 C5_11 O5_11 -178.4(3) . . . . ? C3_11 C4_11 C5_11 O5_11 -60.9(5) . . . . ? O4_11 C4_11 C5_11 C6_11 63.1(6) . . . . ? C3_11 C4_11 C5_11 C6_11 -179.4(5) . . . . ? O5_11 C5_11 C6_11 O6_11 -66.8(6) . . . . ? C4_11 C5_11 C6_11 O6_11 52.6(7) . . . . ? C3_11 C4_11 O4_11 C1_12 123.4(4) . . . . ? C5_11 C4_11 O4_11 C1_12 -118.5(4) . . . . ? O4_10 C1_11 O5_11 C5_11 62.9(5) . . . . ? C2_11 C1_11 O5_11 C5_11 -57.9(5) . . . . ? C6_11 C5_11 O5_11 C1_11 -177.0(5) . . . . ? C4_11 C5_11 O5_11 C1_11 60.8(5) . . . . ? C4_11 O4_11 C1_12 O5_12 108.6(4) . . . . ? C4_11 O4_11 C1_12 C2_12 -130.1(4) . . . . ? O4_11 C1_12 C2_12 O2_12 60.5(4) . . . . ? O5_12 C1_12 C2_12 O2_12 -177.2(3) . . . . ? O4_11 C1_12 C2_12 C3_12 -61.3(4) . . . . ? O5_12 C1_12 C2_12 C3_12 61.0(4) . . . . ? O2_12 C2_12 C3_12 O3_12 62.7(4) . . . . ? C1_12 C2_12 C3_12 O3_12 -175.9(3) . . . . ? O2_12 C2_12 C3_12 C4_12 -178.5(3) . . . . ? C1_12 C2_12 C3_12 C4_12 -57.1(4) . . . . ? O3_12 C3_12 C4_12 O4_12 -66.7(4) . . . . ? C2_12 C3_12 C4_12 O4_12 172.9(3) . . . . ? O3_12 C3_12 C4_12 C5_12 173.8(3) . . . . ? C2_12 C3_12 C4_12 C5_12 53.4(4) . . . . ? O4_12 C4_12 C5_12 O5_12 -169.7(3) . . . . ? C3_12 C4_12 C5_12 O5_12 -51.8(4) . . . . ? O4_12 C4_12 C5_12 C6_12 71.6(5) . . . . ? C3_12 C4_12 C5_12 C6_12 -170.4(4) . . . . ? O5_12 C5_12 C6_12 O6_12 -66.7(5) . . . . ? C4_12 C5_12 C6_12 O6_12 54.6(6) . . . . ? C3_12 C4_12 O4_12 C1_13 131.6(4) . . . . ? C5_12 C4_12 O4_12 C1_13 -107.2(4) . . . . ? O4_11 C1_12 O5_12 C5_12 59.4(4) . . . . ? C2_12 C1_12 O5_12 C5_12 -60.7(4) . . . . ? C6_12 C5_12 O5_12 C1_12 177.9(4) . . . . ? C4_12 C5_12 O5_12 C1_12 55.7(4) . . . . ? C4_12 O4_12 C1_13 O5_13 113.0(4) . . . . ? C4_12 O4_12 C1_13 C2_13 -124.9(4) . . . . ? O5_13 C1_13 C2_13 O2_13 -178.6(4) . . . . ? O4_12 C1_13 C2_13 O2_13 59.6(4) . . . . ? O5_13 C1_13 C2_13 C3_13 58.5(5) . . . . ? O4_12 C1_13 C2_13 C3_13 -63.4(4) . . . . ? O2_13 C2_13 C3_13 O3_13 61.8(5) . . . . ? C1_13 C2_13 C3_13 O3_13 -175.9(4) . . . . ? O2_13 C2_13 C3_13 C4_13 -178.3(4) . . . . ? C1_13 C2_13 C3_13 C4_13 -56.0(5) . . . . ? O3_13 C3_13 C4_13 O4_13 -67.7(4) . . . . ? C2_13 C3_13 C4_13 O4_13 173.5(3) . . . . ? O3_13 C3_13 C4_13 C5_13 174.3(4) . . . . ? C2_13 C3_13 C4_13 C5_13 55.5(5) . . . . ? O4_13 C4_13 C5_13 O5_13 -172.4(3) . . . . ? C3_13 C4_13 C5_13 O5_13 -55.7(5) . . . . ? O4_13 C4_13 C5_13 C6_13 68.5(6) . . . . ? C3_13 C4_13 C5_13 C6_13 -174.9(5) . . . . ? O5_13 C5_13 C6_13 O6_13 69.4(8) . . . . ? C4_13 C5_13 C6_13 O6_13 -169.8(6) . . . . ? C3_13 C4_13 O4_13 C1_14 122.2(4) . . . . ? C5_13 C4_13 O4_13 C1_14 -119.4(4) . . . . ? O4_12 C1_13 O5_13 C5_13 59.3(5) . . . . ? C2_13 C1_13 O5_13 C5_13 -61.0(5) . . . . ? C6_13 C5_13 O5_13 C1_13 -177.8(5) . . . . ? C4_13 C5_13 O5_13 C1_13 59.4(5) . . . . ? C4_13 O4_13 C1_14 O5_14 110.6(4) . . . . ? C4_13 O4_13 C1_14 C2_14 -128.2(3) . . . . ? O4_13 C1_14 C2_14 O2_14 60.5(4) . . . . ? O5_14 C1_14 C2_14 O2_14 -177.3(3) . . . . ? O4_13 C1_14 C2_14 C3_14 -61.8(4) . . . . ? O5_14 C1_14 C2_14 C3_14 60.3(4) . . . . ? O2_14 C2_14 C3_14 O3_14 59.1(4) . . . . ? C1_14 C2_14 C3_14 O3_14 -179.2(3) . . . . ? O2_14 C2_14 C3_14 C4_14 -179.7(3) . . . . ? C1_14 C2_14 C3_14 C4_14 -58.1(4) . . . . ? O3_14 C3_14 C4_14 O4_14 -66.3(4) . . . . ? C2_14 C3_14 C4_14 O4_14 174.3(3) . . . . ? O3_14 C3_14 C4_14 C5_14 174.8(3) . . . . ? C2_14 C3_14 C4_14 C5_14 55.4(4) . . . . ? O4_14 C4_14 C5_14 O5_14 -171.9(3) . . . . ? C3_14 C4_14 C5_14 O5_14 -53.6(4) . . . . ? O4_14 C4_14 C5_14 C6_14 68.9(4) . . . . ? C3_14 C4_14 C5_14 C6_14 -172.8(4) . . . . ? O5_14 C5_14 C6_14 O6_14 -66.5(4) . . . . ? C4_14 C5_14 C6_14 O6_14 54.9(5) . . . . ? O5_8 C1_8 O4_14 C4_14 116.7(4) . . . . ? C2_8 C1_8 O4_14 C4_14 -122.8(4) . . . . ? C3_14 C4_14 O4_14 C1_8 127.4(4) . . . . ? C5_14 C4_14 O4_14 C1_8 -112.4(4) . . . . ? O4_13 C1_14 O5_14 C5_14 59.6(4) . . . . ? C2_14 C1_14 O5_14 C5_14 -60.5(4) . . . . ? C6_14 C5_14 O5_14 C1_14 179.6(3) . . . . ? C4_14 C5_14 O5_14 C1_14 56.7(4) . . . . ? C10A_39 C5A_39 C6A_39 C7A_39 -1.9(12) . . . . ? C5A_39 C6A_39 C7A_39 OHA_39 174.2(12) . . . . ? C5A_39 C6A_39 C7A_39 C8A_39 4.0(19) . . . . ? OHA_39 C7A_39 C8A_39 C9A_39 -174.1(16) . . . . ? C6A_39 C7A_39 C8A_39 C9A_39 -3(2) . . . . ? C7A_39 C8A_39 C9A_39 C10A_39 1(3) . . . . ? C7A_39 C8A_39 C9A_39 O1A_39 -176.9(18) . . . . ? C8A_39 C9A_39 C10A_39 C5A_39 1(2) . . . . ? O1A_39 C9A_39 C10A_39 C5A_39 179.1(16) . . . . ? C8A_39 C9A_39 C10A_39 C4A_39 -179.8(15) . . . . ? O1A_39 C9A_39 C10A_39 C4A_39 -2(2) . . . . ? C6A_39 C5A_39 C10A_39 C9A_39 -0.7(17) . . . . ? C6A_39 C5A_39 C10A_39 C4A_39 -179.8(7) . . . . ? C3A_39 C4A_39 C10A_39 C9A_39 16(2) . . . . ? C3B_39 C4A_39 C10A_39 C9A_39 119.1(17) . . . . ? C11A_39 C4A_39 C10A_39 C9A_39 -121(2) . . . . ? C3A_39 C4A_39 C10A_39 C5A_39 -165.3(13) . . . . ? C3B_39 C4A_39 C10A_39 C5A_39 -61.8(18) . . . . ? C11A_39 C4A_39 C10A_39 C5A_39 58(2) . . . . ? O2A_39 C2A_39 O1A_39 C9A_39 171(2) . . . . ? C3A_39 C2A_39 O1A_39 C9A_39 2(3) . . . . ? C10A_39 C9A_39 O1A_39 C2A_39 -7(3) . . . . ? C8A_39 C9A_39 O1A_39 C2A_39 170.6(19) . . . . ? C3B_39 C4A_39 C3A_39 C2A_39 -136.2(18) . . . . ? C10A_39 C4A_39 C3A_39 C2A_39 -21(2) . . . . ? C11A_39 C4A_39 C3A_39 C2A_39 114(2) . . . . ? C3B_39 C4A_39 C3A_39 C4B_39 0.0(14) . . . . ? C10A_39 C4A_39 C3A_39 C4B_39 115.4(13) . . . . ? C11A_39 C4A_39 C3A_39 C4B_39 -110(2) . . . . ? O2A_39 C2A_39 C3A_39 C4A_39 -155(2) . . . . ? O1A_39 C2A_39 C3A_39 C4A_39 14(2) . . . . ? O2A_39 C2A_39 C3A_39 C4B_39 86(2) . . . . ? O1A_39 C2A_39 C3A_39 C4B_39 -105(2) . . . . ? C7B_39 C6B_39 C5B_39 C10B_39 4.0(13) . . . . ? C6B_39 C5B_39 C10B_39 C9B_39 -7.9(16) . . . . ? C6B_39 C5B_39 C10B_39 C4B_39 -177.0(6) . . . . ? C5B_39 C10B_39 C9B_39 O1B_39 -173.9(15) . . . . ? C4B_39 C10B_39 C9B_39 O1B_39 -5(2) . . . . ? C5B_39 C10B_39 C9B_39 C8B_39 13(2) . . . . ? C4B_39 C10B_39 C9B_39 C8B_39 -177.9(16) . . . . ? C10B_39 C9B_39 C8B_39 C7B_39 -16(3) . . . . ? O1B_39 C9B_39 C8B_39 C7B_39 171.9(19) . . . . ? C5B_39 C6B_39 C7B_39 OHB_39 178.0(13) . . . . ? C5B_39 C6B_39 C7B_39 C8B_39 -5(2) . . . . ? C9B_39 C8B_39 C7B_39 OHB_39 -172(2) . . . . ? C9B_39 C8B_39 C7B_39 C6B_39 11(3) . . . . ? C9B_39 C10B_39 C4B_39 C11B_39 125(2) . . . . ? C5B_39 C10B_39 C4B_39 C11B_39 -67(2) . . . . ? C9B_39 C10B_39 C4B_39 C3B_39 -8(2) . . . . ? C5B_39 C10B_39 C4B_39 C3B_39 160.7(19) . . . . ? C9B_39 C10B_39 C4B_39 C3A_39 -103.3(16) . . . . ? C5B_39 C10B_39 C4B_39 C3A_39 65.1(17) . . . . ? C4A_39 C3A_39 C4B_39 C10B_39 113.8(12) . . . . ? C2A_39 C3A_39 C4B_39 C10B_39 -115.4(15) . . . . ? C4A_39 C3A_39 C4B_39 C11B_39 -118(2) . . . . ? C2A_39 C3A_39 C4B_39 C11B_39 13(3) . . . . ? C4A_39 C3A_39 C4B_39 C3B_39 0.0(14) . . . . ? C2A_39 C3A_39 C4B_39 C3B_39 130.8(17) . . . . ? O2B_39 C2B_39 O1B_39 C9B_39 178(5) . . . . ? C3B_39 C2B_39 O1B_39 C9B_39 -2(3) . . . . ? C10B_39 C9B_39 O1B_39 C2B_39 11(3) . . . . ? C8B_39 C9B_39 O1B_39 C2B_39 -176(2) . . . . ? O2B_39 C2B_39 C3B_39 C4A_39 -80(4) . . . . ? O1B_39 C2B_39 C3B_39 C4A_39 100(2) . . . . ? O2B_39 C2B_39 C3B_39 C4B_39 168(5) . . . . ? O1B_39 C2B_39 C3B_39 C4B_39 -12(4) . . . . ? C3A_39 C4A_39 C3B_39 C2B_39 -123.9(16) . . . . ? C10A_39 C4A_39 C3B_39 C2B_39 119.3(17) . . . . ? C11A_39 C4A_39 C3B_39 C2B_39 -5(2) . . . . ? C3A_39 C4A_39 C3B_39 C4B_39 0.0(15) . . . . ? C10A_39 C4A_39 C3B_39 C4B_39 -116.8(14) . . . . ? C11A_39 C4A_39 C3B_39 C4B_39 119.0(17) . . . . ? C10B_39 C4B_39 C3B_39 C2B_39 16(3) . . . . ? C11B_39 C4B_39 C3B_39 C2B_39 -113(3) . . . . ? C3A_39 C4B_39 C3B_39 C2B_39 131(3) . . . . ? C10B_39 C4B_39 C3B_39 C4A_39 -115.4(13) . . . . ? C11B_39 C4B_39 C3B_39 C4A_39 116(2) . . . . ? C3A_39 C4B_39 C3B_39 C4A_39 0.0(13) . . . . ? C10A_40 C5A_40 C6A_40 C7A_40 -6.1(19) . . . . ? C5A_40 C6A_40 C7A_40 OHA_40 174.4(19) . . . . ? C5A_40 C6A_40 C7A_40 C8A_40 8(3) . . . . ? OHA_40 C7A_40 C8A_40 C9A_40 -175(2) . . . . ? C6A_40 C7A_40 C8A_40 C9A_40 -8(4) . . . . ? C7A_40 C8A_40 C9A_40 C10A_40 7(4) . . . . ? C7A_40 C8A_40 C9A_40 O1A_40 -174(2) . . . . ? C2A_40 O1A_40 C9A_40 C10A_40 8(4) . . . . ? C2A_40 O1A_40 C9A_40 C8A_40 -171(2) . . . . ? C6A_40 C5A_40 C10A_40 C9A_40 5(3) . . . . ? C6A_40 C5A_40 C10A_40 C4A_40 177.9(10) . . . . ? C8A_40 C9A_40 C10A_40 C5A_40 -5(4) . . . . ? O1A_40 C9A_40 C10A_40 C5A_40 175(2) . . . . ? C8A_40 C9A_40 C10A_40 C4A_40 -178(2) . . . . ? O1A_40 C9A_40 C10A_40 C4A_40 3(4) . . . . ? C3A_40 C4A_40 C10A_40 C5A_40 -177.6(19) . . . . ? C3B_40 C4A_40 C10A_40 C5A_40 -81(2) . . . . ? C11A_40 C4A_40 C10A_40 C5A_40 15(4) . . . . ? C3A_40 C4A_40 C10A_40 C9A_40 -5(3) . . . . ? C3B_40 C4A_40 C10A_40 C9A_40 92(3) . . . . ? C11A_40 C4A_40 C10A_40 C9A_40 -172(4) . . . . ? C9A_40 O1A_40 C2A_40 O2A_40 159(2) . . . . ? C9A_40 O1A_40 C2A_40 C3A_40 -16(3) . . . . ? O2A_40 C2A_40 C3A_40 C4A_40 -161(3) . . . . ? O1A_40 C2A_40 C3A_40 C4A_40 14(3) . . . . ? O2A_40 C2A_40 C3A_40 C4B_40 93(2) . . . . ? O1A_40 C2A_40 C3A_40 C4B_40 -93(2) . . . . ? C10A_40 C4A_40 C3A_40 C2A_40 -3(3) . . . . ? C3B_40 C4A_40 C3A_40 C2A_40 -120(2) . . . . ? C11A_40 C4A_40 C3A_40 C2A_40 154(7) . . . . ? C10A_40 C4A_40 C3A_40 C4B_40 110.8(19) . . . . ? C3B_40 C4A_40 C3A_40 C4B_40 -6.3(17) . . . . ? C11A_40 C4A_40 C3A_40 C4B_40 -92(7) . . . . ? C2A_40 C3A_40 C4B_40 C10B_40 -116.8(15) . . . . ? C4A_40 C3A_40 C4B_40 C10B_40 118.0(15) . . . . ? C2A_40 C3A_40 C4B_40 C3B_40 131.6(16) . . . . ? C4A_40 C3A_40 C4B_40 C3B_40 6.3(17) . . . . ? C2A_40 C3A_40 C4B_40 C11B_40 9(3) . . . . ? C4A_40 C3A_40 C4B_40 C11B_40 -116(3) . . . . ? C10B_40 C5B_40 C6B_40 C7B_40 2.8(17) . . . . ? C5B_40 C6B_40 C7B_40 OHB_40 -178.3(14) . . . . ? C5B_40 C6B_40 C7B_40 C8B_40 -7(2) . . . . ? OHB_40 C7B_40 C8B_40 C9B_40 -177(2) . . . . ? C6B_40 C7B_40 C8B_40 C9B_40 11(3) . . . . ? C7B_40 C8B_40 C9B_40 C10B_40 -13(4) . . . . ? C7B_40 C8B_40 C9B_40 O1B_40 175(2) . . . . ? C8B_40 C9B_40 C10B_40 C5B_40 9(4) . . . . ? O1B_40 C9B_40 C10B_40 C5B_40 -179(2) . . . . ? C8B_40 C9B_40 C10B_40 C4B_40 -176(2) . . . . ? O1B_40 C9B_40 C10B_40 C4B_40 -4(4) . . . . ? C6B_40 C5B_40 C10B_40 C9B_40 -4(3) . . . . ? C6B_40 C5B_40 C10B_40 C4B_40 -178.9(11) . . . . ? C3B_40 C4B_40 C10B_40 C9B_40 -5(3) . . . . ? C3A_40 C4B_40 C10B_40 C9B_40 -100(3) . . . . ? C11B_40 C4B_40 C10B_40 C9B_40 144(4) . . . . ? C3B_40 C4B_40 C10B_40 C5B_40 170(2) . . . . ? C3A_40 C4B_40 C10B_40 C5B_40 75(2) . . . . ? C11B_40 C4B_40 C10B_40 C5B_40 -41(4) . . . . ? C10B_40 C9B_40 O1B_40 C2B_40 4(4) . . . . ? C8B_40 C9B_40 O1B_40 C2B_40 176(2) . . . . ? C9B_40 O1B_40 C2B_40 O2B_40 -174(2) . . . . ? C9B_40 O1B_40 C2B_40 C3B_40 6(3) . . . . ? O2B_40 C2B_40 C3B_40 C4B_40 165(3) . . . . ? O1B_40 C2B_40 C3B_40 C4B_40 -16(4) . . . . ? O2B_40 C2B_40 C3B_40 C4A_40 -76(3) . . . . ? O1B_40 C2B_40 C3B_40 C4A_40 104(2) . . . . ? C10B_40 C4B_40 C3B_40 C2B_40 15(4) . . . . ? C3A_40 C4B_40 C3B_40 C2B_40 128(3) . . . . ? C11B_40 C4B_40 C3B_40 C2B_40 -133(4) . . . . ? C10B_40 C4B_40 C3B_40 C4A_40 -120.1(18) . . . . ? C3A_40 C4B_40 C3B_40 C4A_40 -6.2(17) . . . . ? C11B_40 C4B_40 C3B_40 C4A_40 93(4) . . . . ? C10A_40 C4A_40 C3B_40 C2B_40 124(2) . . . . ? C3A_40 C4A_40 C3B_40 C2B_40 -125(2) . . . . ? C11A_40 C4A_40 C3B_40 C2B_40 22(4) . . . . ? C10A_40 C4A_40 C3B_40 C4B_40 -104.6(18) . . . . ? C3A_40 C4A_40 C3B_40 C4B_40 6.3(17) . . . . ? C11A_40 C4A_40 C3B_40 C4B_40 153(4) . . . . ? C9A_41 O1A_41 C2A_41 O2A_41 -160(3) . . . . ? C9A_41 O1A_41 C2A_41 C3A_41 12(3) . . . . ? O2A_41 C2A_41 C3A_41 C4B_41 -91(2) . . . . ? O1A_41 C2A_41 C3A_41 C4B_41 97(2) . . . . ? O2A_41 C2A_41 C3A_41 C4A_41 155(2) . . . . ? O1A_41 C2A_41 C3A_41 C4A_41 -18(3) . . . . ? C2A_41 C3A_41 C4A_41 C10A_41 11(3) . . . . ? C4B_41 C3A_41 C4A_41 C10A_41 -115.8(19) . . . . ? C2A_41 C3A_41 C4A_41 C3B_41 124.5(19) . . . . ? C4B_41 C3A_41 C4A_41 C3B_41 -2.7(14) . . . . ? C2A_41 C3A_41 C4A_41 C11A_41 -126(3) . . . . ? C4B_41 C3A_41 C4A_41 C11A_41 107(3) . . . . ? C10A_41 C5A_41 C6A_41 C7A_41 2(2) . . . . ? C5A_41 C6A_41 C7A_41 OHA_41 -177(2) . . . . ? C5A_41 C6A_41 C7A_41 C8A_41 -2(3) . . . . ? OHA_41 C7A_41 C8A_41 C9A_41 178(3) . . . . ? C6A_41 C7A_41 C8A_41 C9A_41 3(4) . . . . ? C7A_41 C8A_41 C9A_41 C10A_41 -4(4) . . . . ? C7A_41 C8A_41 C9A_41 O1A_41 -178(3) . . . . ? C2A_41 O1A_41 C9A_41 C10A_41 -1(4) . . . . ? C2A_41 O1A_41 C9A_41 C8A_41 174(2) . . . . ? C8A_41 C9A_41 C10A_41 C5A_41 4(4) . . . . ? O1A_41 C9A_41 C10A_41 C5A_41 177(2) . . . . ? C8A_41 C9A_41 C10A_41 C4A_41 -179(2) . . . . ? O1A_41 C9A_41 C10A_41 C4A_41 -5(4) . . . . ? C6A_41 C5A_41 C10A_41 C9A_41 -2(3) . . . . ? C6A_41 C5A_41 C10A_41 C4A_41 -179.7(14) . . . . ? C3A_41 C4A_41 C10A_41 C9A_41 0(3) . . . . ? C3B_41 C4A_41 C10A_41 C9A_41 -95(3) . . . . ? C11A_41 C4A_41 C10A_41 C9A_41 126(4) . . . . ? C3A_41 C4A_41 C10A_41 C5A_41 177(2) . . . . ? C3B_41 C4A_41 C10A_41 C5A_41 82(3) . . . . ? C11A_41 C4A_41 C10A_41 C5A_41 -56(4) . . . . ? C9B_41 O1B_41 C2B_41 O2B_41 -170(3) . . . . ? C9B_41 O1B_41 C2B_41 C3B_41 10(3) . . . . ? O2B_41 C2B_41 C3B_41 C4B_41 -174(2) . . . . ? O1B_41 C2B_41 C3B_41 C4B_41 6(3) . . . . ? O2B_41 C2B_41 C3B_41 C4A_41 73(3) . . . . ? O1B_41 C2B_41 C3B_41 C4A_41 -107(2) . . . . ? C10A_41 C4A_41 C3B_41 C2B_41 -117.6(16) . . . . ? C3A_41 C4A_41 C3B_41 C2B_41 130.7(15) . . . . ? C11A_41 C4A_41 C3B_41 C2B_41 27(3) . . . . ? C10A_41 C4A_41 C3B_41 C4B_41 114.4(15) . . . . ? C3A_41 C4A_41 C3B_41 C4B_41 2.7(14) . . . . ? C11A_41 C4A_41 C3B_41 C4B_41 -101(3) . . . . ? C2A_41 C3A_41 C4B_41 C10B_41 121.3(15) . . . . ? C4A_41 C3A_41 C4B_41 C10B_41 -110.6(15) . . . . ? C2A_41 C3A_41 C4B_41 C3B_41 -125.3(15) . . . . ? C4A_41 C3A_41 C4B_41 C3B_41 2.8(15) . . . . ? C2A_41 C3A_41 C4B_41 C11B_41 -29(3) . . . . ? C4A_41 C3A_41 C4B_41 C11B_41 99(2) . . . . ? C2B_41 C3B_41 C4B_41 C10B_41 -18(3) . . . . ? C4A_41 C3B_41 C4B_41 C10B_41 108.7(18) . . . . ? C2B_41 C3B_41 C4B_41 C3A_41 -129(2) . . . . ? C4A_41 C3B_41 C4B_41 C3A_41 -2.7(14) . . . . ? C2B_41 C3B_41 C4B_41 C11B_41 124(3) . . . . ? C4A_41 C3B_41 C4B_41 C11B_41 -110(2) . . . . ? C10B_41 C5B_41 C6B_41 C7B_41 -0.4(19) . . . . ? C5B_41 C6B_41 C7B_41 OHB_41 177(2) . . . . ? C5B_41 C6B_41 C7B_41 C8B_41 4(3) . . . . ? OHB_41 C7B_41 C8B_41 C9B_41 180(3) . . . . ? C6B_41 C7B_41 C8B_41 C9B_41 -6(3) . . . . ? C7B_41 C8B_41 C9B_41 C10B_41 6(4) . . . . ? C7B_41 C8B_41 C9B_41 O1B_41 -176(2) . . . . ? C2B_41 O1B_41 C9B_41 C8B_41 169(2) . . . . ? C2B_41 O1B_41 C9B_41 C10B_41 -13(4) . . . . ? C8B_41 C9B_41 C10B_41 C5B_41 -2(4) . . . . ? O1B_41 C9B_41 C10B_41 C5B_41 180(2) . . . . ? C8B_41 C9B_41 C10B_41 C4B_41 177(2) . . . . ? O1B_41 C9B_41 C10B_41 C4B_41 -1(4) . . . . ? C6B_41 C5B_41 C10B_41 C9B_41 0(3) . . . . ? C6B_41 C5B_41 C10B_41 C4B_41 -179.4(14) . . . . ? C3A_41 C4B_41 C10B_41 C9B_41 112(3) . . . . ? C3B_41 C4B_41 C10B_41 C9B_41 15(3) . . . . ? C11B_41 C4B_41 C10B_41 C9B_41 -108(4) . . . . ? C3A_41 C4B_41 C10B_41 C5B_41 -69(3) . . . . ? C3B_41 C4B_41 C10B_41 C5B_41 -166(2) . . . . ? C11B_41 C4B_41 C10B_41 C5B_41 71(4) . . . . ? _diffrn_measured_fraction_theta_max 0.859 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.859 _refine_diff_density_max 0.619 _refine_diff_density_min -0.360 _refine_diff_density_rms 0.077