data_exp_1521 _audit_creation_date 2013-09-04 _audit_creation_method ; Olex2 1.1 (compiled 2011.02.15 svn.r1672, GUI svn.r3494) ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C22 H34 O5' _chemical_formula_sum 'C22 H34 O5' _chemical_formula_weight 378.49 _chemical_absolute_configuration ad _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system 'orthorhombic' _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x+1/2, -y, z+1/2' 3 'x+1/2, -y+1/2, -z' 4 '-x, y+1/2, -z+1/2' _cell_length_a 10.48171(11) _cell_length_b 13.11257(16) _cell_length_c 30.7357(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4224.38(8) _cell_formula_units_Z 8 _cell_measurement_reflns_used 8463 _cell_measurement_temperature 99.3 _cell_measurement_theta_max 71.7393 _cell_measurement_theta_min 3.3677 _exptl_absorpt_coefficient_mu 0.667 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.89638 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour ? _exptl_crystal_density_diffrn 1.190 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description ? _exptl_crystal_F_000 1648 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0239 _diffrn_reflns_av_unetI/netI 0.0350 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 15627 _diffrn_reflns_theta_full 71.88 _diffrn_reflns_theta_max 71.88 _diffrn_reflns_theta_min 3.66 _diffrn_ambient_temperature 99.3 _diffrn_detector_area_resol_mean 16.0971 _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -3.00 22.00 1.0000 1.5000 omega____ theta____ kappa____ phi______ frames - 0.0000 77.0000 60.0000 25 #__ type_ start__ end____ width___ exp.time_ 2 omega -27.00 36.00 1.0000 1.5000 omega____ theta____ kappa____ phi______ frames - 0.0000 77.0000 -156.0000 63 #__ type_ start__ end____ width___ exp.time_ 3 omega -57.00 20.00 1.0000 2.0000 omega____ theta____ kappa____ phi______ frames - -42.5000 77.0000 60.0000 77 #__ type_ start__ end____ width___ exp.time_ 4 omega 37.00 112.00 1.0000 2.0000 omega____ theta____ kappa____ phi______ frames - 56.0000 77.0000 -120.0000 75 #__ type_ start__ end____ width___ exp.time_ 5 omega 26.00 122.00 1.0000 2.0000 omega____ theta____ kappa____ phi______ frames - 56.0000 77.0000 120.0000 96 #__ type_ start__ end____ width___ exp.time_ 6 omega 87.00 175.00 1.0000 4.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 77.0000 -180.0000 88 #__ type_ start__ end____ width___ exp.time_ 7 omega 101.00 167.00 1.0000 4.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 77.0000 150.0000 66 #__ type_ start__ end____ width___ exp.time_ 8 omega 85.00 173.00 1.0000 4.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 77.0000 -60.0000 88 #__ type_ start__ end____ width___ exp.time_ 9 omega 129.00 161.00 1.0000 4.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 77.0000 90.0000 32 #__ type_ start__ end____ width___ exp.time_ 10 omega 106.00 176.00 1.0000 4.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 77.0000 23.0000 70 #__ type_ start__ end____ width___ exp.time_ 11 omega 90.00 116.00 1.0000 4.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 77.0000 90.0000 26 #__ type_ start__ end____ width___ exp.time_ 12 omega 93.00 174.00 1.0000 4.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 77.0000 60.0000 81 #__ type_ start__ end____ width___ exp.time_ 13 omega 105.00 163.00 1.0000 4.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 77.0000 120.0000 58 ; _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0156686000 _diffrn_orient_matrix_UB_12 -0.0760030000 _diffrn_orient_matrix_UB_13 -0.0378723000 _diffrn_orient_matrix_UB_21 0.1133189000 _diffrn_orient_matrix_UB_22 -0.0627099000 _diffrn_orient_matrix_UB_23 0.0174620000 _diffrn_orient_matrix_UB_31 -0.0922381000 _diffrn_orient_matrix_UB_32 -0.0640058000 _diffrn_orient_matrix_UB_33 0.0278125000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_source 'Enhance (Cu) X-ray Source' _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 7839 _reflns_number_total 8123 _reflns_odcompleteness_completeness 99.95 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'A short history of SHELX (Sheldrick, 2007)/Bruker' _refine_diff_density_max 0.260 _refine_diff_density_min -0.217 _refine_diff_density_rms 0.042 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.09(10) _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 501 _refine_ls_number_reflns 8123 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0372 _refine_ls_R_factor_gt 0.0357 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.6031P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0911 _refine_ls_wR_factor_ref 0.0925 _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. ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O6 O 0.23177(10) 0.76044(8) 0.12317(3) 0.0156(2) Uani 1 1 d . . . O8 O 0.08404(10) 1.07621(8) 0.13370(3) 0.0164(2) Uani 1 1 d . . . H8 H 0.0132 1.0962 0.1411 0.025 Uiso 1 1 calc R . . O2 O 0.00570(10) 0.34205(8) 0.22462(3) 0.0185(2) Uani 1 1 d . . . H2 H 0.0754 0.3202 0.2169 0.028 Uiso 1 1 calc R . . O3 O -0.07242(10) 0.61737(8) 0.15615(3) 0.0164(2) Uani 1 1 d . . . H3 H -0.0386 0.6674 0.1673 0.025 Uiso 1 1 calc R . . O7 O 0.05891(10) 0.78743(8) 0.18985(3) 0.0176(2) Uani 1 1 d . . . H7 H 0.0489 0.8035 0.2154 0.026 Uiso 1 1 calc R . . O1 O -0.22620(10) 0.30880(8) 0.18871(3) 0.0158(2) Uani 1 1 d . . . O4 O -0.27197(12) 0.85262(9) 0.33603(4) 0.0246(2) Uani 1 1 d . . . C6 C -0.13079(14) 0.36020(11) 0.16190(5) 0.0146(3) Uani 1 1 d . . . H6 H -0.0830 0.3092 0.1452 0.018 Uiso 1 1 calc R . . O9 O -0.36481(12) 1.05383(12) -0.02548(4) 0.0369(3) Uani 1 1 d . . . O5 O -0.15117(11) 0.15420(8) 0.16999(4) 0.0240(2) Uani 1 1 d . . . C9 C -0.16873(13) 0.57783(10) 0.18507(4) 0.0142(3) Uani 1 1 d . . . C8 C -0.10246(14) 0.50270(11) 0.21723(4) 0.0146(3) Uani 1 1 d . . . H8A H -0.1680 0.4745 0.2365 0.017 Uiso 1 1 calc R . . O10 O 0.33782(12) 0.66152(9) 0.17122(4) 0.0264(3) Uani 1 1 d . . . C1 C -0.31636(16) 0.59835(11) 0.12000(5) 0.0209(3) Uani 1 1 d . . . H1A H -0.3699 0.6489 0.1340 0.025 Uiso 1 1 calc R . . H1B H -0.2440 0.6336 0.1073 0.025 Uiso 1 1 calc R . . C27 C 0.29423(13) 0.94178(11) 0.12571(4) 0.0139(3) Uani 1 1 d . . . H27 H 0.2821 0.9986 0.1460 0.017 Uiso 1 1 calc R . . C28 C 0.24007(14) 0.85112(11) 0.15050(4) 0.0144(3) Uani 1 1 d . . . H28 H 0.2942 0.8366 0.1758 0.017 Uiso 1 1 calc R . . C34 C -0.07932(16) 0.96062(12) 0.03342(5) 0.0216(3) Uani 1 1 d . . . H34A H -0.0114 0.9362 0.0147 0.026 Uiso 1 1 calc R . . H34B H -0.1173 0.9021 0.0478 0.026 Uiso 1 1 calc R . . C31 C 0.07045(14) 0.99345(10) 0.10285(4) 0.0140(3) Uani 1 1 d . . . C25 C 0.48338(15) 1.04082(12) 0.09820(5) 0.0209(3) Uani 1 1 d . . . H25A H 0.4706 1.0954 0.1191 0.025 Uiso 1 1 calc R . . H25B H 0.5736 1.0381 0.0913 0.025 Uiso 1 1 calc R . . C17 C -0.00236(16) 0.55694(12) 0.24551(5) 0.0207(3) Uani 1 1 d . . . H17A H 0.0560 0.5935 0.2271 0.031 Uiso 1 1 calc R . . H17B H 0.0437 0.5073 0.2623 0.031 Uiso 1 1 calc R . . H17C H -0.0442 0.6039 0.2648 0.031 Uiso 1 1 calc R . . C21 C -0.22303(14) 0.20717(11) 0.19069(5) 0.0166(3) Uani 1 1 d . . . C14 C -0.33524(15) 0.84845(12) 0.26691(5) 0.0213(3) Uani 1 1 d . . . H14 H -0.3645 0.8692 0.2397 0.026 Uiso 1 1 calc R . . C43 C 0.27481(15) 0.67091(11) 0.13859(5) 0.0186(3) Uani 1 1 d . . . C35 C -0.17883(16) 1.01386(13) 0.00640(5) 0.0212(3) Uani 1 1 d . . . C26 C 0.44325(14) 0.93915(12) 0.11910(5) 0.0180(3) Uani 1 1 d . . . C33 C -0.02357(14) 1.03328(11) 0.06777(5) 0.0175(3) Uani 1 1 d . . . H33A H -0.0950 1.0640 0.0830 0.021 Uiso 1 1 calc R . . H33B H 0.0194 1.0878 0.0522 0.021 Uiso 1 1 calc R . . C7 C -0.04028(13) 0.41460(11) 0.19301(5) 0.0155(3) Uani 1 1 d . . . H7A H 0.0325 0.4408 0.1764 0.019 Uiso 1 1 calc R . . C42 C 0.20859(14) 0.89194(11) 0.04894(4) 0.0162(3) Uani 1 1 d . . . H42A H 0.2918 0.8621 0.0462 0.024 Uiso 1 1 calc R . . H42B H 0.1850 0.9235 0.0219 0.024 Uiso 1 1 calc R . . H42C H 0.1478 0.8398 0.0561 0.024 Uiso 1 1 calc R . . C10 C -0.26757(14) 0.52214(11) 0.15463(5) 0.0146(3) Uani 1 1 d . . . C4 C -0.25957(15) 0.38342(12) 0.09029(5) 0.0186(3) Uani 1 1 d . . . C39 C -0.12127(14) 0.91201(12) 0.14314(5) 0.0177(3) Uani 1 1 d . . . H39A H -0.1251 0.9677 0.1634 0.027 Uiso 1 1 calc R . . H39B H -0.1493 0.8506 0.1572 0.027 Uiso 1 1 calc R . . H39C H -0.1756 0.9262 0.1187 0.027 Uiso 1 1 calc R . . C24 C 0.40873(15) 1.06530(12) 0.05676(5) 0.0212(3) Uani 1 1 d . . . H24A H 0.4386 1.1293 0.0447 0.025 Uiso 1 1 calc R . . H24B H 0.4231 1.0122 0.0353 0.025 Uiso 1 1 calc R . . C13 C -0.30325(14) 0.74642(12) 0.27979(5) 0.0181(3) Uani 1 1 d . . . C29 C 0.10456(14) 0.87369(11) 0.16580(4) 0.0145(3) Uani 1 1 d . . . H29 H 0.1069 0.9329 0.1853 0.017 Uiso 1 1 calc R . . C38 C -0.30192(17) 0.98842(16) 0.00184(5) 0.0303(4) Uani 1 1 d . . . H38 H -0.3400 0.9330 0.0156 0.036 Uiso 1 1 calc R . . C32 C 0.21043(14) 0.97331(11) 0.08553(4) 0.0135(3) Uani 1 1 d . . . C30 C 0.01653(14) 0.89840(11) 0.12730(5) 0.0146(3) Uani 1 1 d . . . H30 H 0.0184 0.8404 0.1072 0.017 Uiso 1 1 calc R . . C19 C -0.36811(16) 0.30752(13) 0.09983(5) 0.0238(3) Uani 1 1 d . . . H19A H -0.4397 0.3435 0.1118 0.036 Uiso 1 1 calc R . . H19B H -0.3390 0.2573 0.1203 0.036 Uiso 1 1 calc R . . H19C H -0.3932 0.2744 0.0733 0.036 Uiso 1 1 calc R . . C3 C -0.30928(17) 0.46889(12) 0.06054(5) 0.0231(3) Uani 1 1 d . . . H3A H -0.2370 0.5039 0.0477 0.028 Uiso 1 1 calc R . . H3B H -0.3581 0.4386 0.0371 0.028 Uiso 1 1 calc R . . C41 C 0.49747(15) 0.84917(13) 0.09280(5) 0.0219(3) Uani 1 1 d . . . H41A H 0.4634 0.7864 0.1039 0.033 Uiso 1 1 calc R . . H41B H 0.5887 0.8484 0.0953 0.033 Uiso 1 1 calc R . . H41C H 0.4741 0.8566 0.0628 0.033 Uiso 1 1 calc R . . C11 C -0.22538(15) 0.66960(11) 0.21016(5) 0.0168(3) Uani 1 1 d . . . H11A H -0.1549 0.7139 0.2180 0.020 Uiso 1 1 calc R . . H11B H -0.2784 0.7073 0.1899 0.020 Uiso 1 1 calc R . . C40 C 0.50599(15) 0.93334(14) 0.16448(5) 0.0253(3) Uani 1 1 d . . . H40A H 0.4680 0.9833 0.1833 0.038 Uiso 1 1 calc R . . H40B H 0.5958 0.9466 0.1619 0.038 Uiso 1 1 calc R . . H40C H 0.4932 0.8665 0.1765 0.038 Uiso 1 1 calc R . . C16 C -0.26524(17) 0.75350(13) 0.32164(5) 0.0231(3) Uani 1 1 d . . . H16 H -0.2381 0.6987 0.3385 0.028 Uiso 1 1 calc R . . C5 C -0.19370(13) 0.43516(11) 0.13049(4) 0.0140(3) Uani 1 1 d . . . H5 H -0.1209 0.4709 0.1175 0.017 Uiso 1 1 calc R . . C23 C 0.26638(15) 1.07303(11) 0.06674(5) 0.0177(3) Uani 1 1 d . . . H23A H 0.2211 1.0903 0.0402 0.021 Uiso 1 1 calc R . . H23B H 0.2527 1.1278 0.0874 0.021 Uiso 1 1 calc R . . C2 C -0.39233(17) 0.54645(13) 0.08383(5) 0.0259(4) Uani 1 1 d . . . H2A H -0.4663 0.5127 0.0961 0.031 Uiso 1 1 calc R . . H2B H -0.4220 0.5972 0.0632 0.031 Uiso 1 1 calc R . . C15 C -0.31462(15) 0.90841(12) 0.30184(5) 0.0217(3) Uani 1 1 d . . . H15 H -0.3279 0.9785 0.3024 0.026 Uiso 1 1 calc R . . C20 C -0.38362(14) 0.48550(11) 0.18136(5) 0.0176(3) Uani 1 1 d . . . H20A H -0.3548 0.4577 0.2085 0.026 Uiso 1 1 calc R . . H20B H -0.4287 0.4340 0.1653 0.026 Uiso 1 1 calc R . . H20C H -0.4395 0.5421 0.1868 0.026 Uiso 1 1 calc R . . C44 C 0.23476(18) 0.58615(12) 0.10894(5) 0.0255(3) Uani 1 1 d . . . H44A H 0.1446 0.5752 0.1117 0.038 Uiso 1 1 calc R . . H44B H 0.2795 0.5249 0.1167 0.038 Uiso 1 1 calc R . . H44C H 0.2546 0.6041 0.0794 0.038 Uiso 1 1 calc R . . C37 C -0.2760(2) 1.12297(15) -0.03839(6) 0.0330(4) Uani 1 1 d . . . H37 H -0.2919 1.1769 -0.0573 0.040 Uiso 1 1 calc R . . C12 C -0.30524(16) 0.65198(12) 0.25181(5) 0.0209(3) Uani 1 1 d . . . H12A H -0.3925 0.6357 0.2439 0.025 Uiso 1 1 calc R . . H12B H -0.2705 0.5949 0.2680 0.025 Uiso 1 1 calc R . . C36 C -0.16231(18) 1.10294(13) -0.02016(6) 0.0273(4) Uani 1 1 d . . . H36 H -0.0873 1.1397 -0.0240 0.033 Uiso 1 1 calc R . . C22 C -0.32315(17) 0.16806(13) 0.22116(6) 0.0258(3) Uani 1 1 d . . . H22A H -0.3031 0.1888 0.2503 0.039 Uiso 1 1 calc R . . H22B H -0.3259 0.0950 0.2197 0.039 Uiso 1 1 calc R . . H22C H -0.4047 0.1953 0.2130 0.039 Uiso 1 1 calc R . . C18 C -0.15667(17) 0.32437(13) 0.06434(5) 0.0256(3) Uani 1 1 d . . . H18A H -0.1323 0.2644 0.0802 0.038 Uiso 1 1 calc R . . H18B H -0.0834 0.3672 0.0602 0.038 Uiso 1 1 calc R . . H18C H -0.1906 0.3049 0.0365 0.038 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O6 0.0193(5) 0.0139(5) 0.0136(5) 0.0000(4) 0.0004(4) 0.0012(4) O8 0.0178(5) 0.0140(5) 0.0174(5) -0.0028(4) 0.0014(4) 0.0006(4) O2 0.0166(5) 0.0228(6) 0.0161(5) 0.0039(4) 0.0011(4) 0.0058(4) O3 0.0183(5) 0.0152(5) 0.0155(5) -0.0008(4) 0.0032(4) -0.0052(4) O7 0.0238(5) 0.0157(5) 0.0133(5) 0.0010(4) 0.0034(4) -0.0052(4) O1 0.0172(5) 0.0140(5) 0.0161(5) 0.0015(4) 0.0024(4) 0.0003(4) O4 0.0292(6) 0.0245(6) 0.0200(5) -0.0056(5) 0.0021(5) -0.0016(5) C6 0.0155(6) 0.0137(6) 0.0146(6) -0.0002(5) 0.0042(5) 0.0007(5) O9 0.0234(6) 0.0601(9) 0.0271(6) 0.0018(6) -0.0051(5) 0.0121(6) O5 0.0275(6) 0.0153(5) 0.0292(6) -0.0013(4) 0.0048(5) 0.0033(5) C9 0.0145(6) 0.0142(6) 0.0140(6) 0.0007(5) 0.0025(5) -0.0008(5) C8 0.0148(7) 0.0164(7) 0.0125(6) 0.0004(5) 0.0010(5) -0.0016(6) O10 0.0353(6) 0.0206(5) 0.0234(6) 0.0033(4) -0.0044(5) 0.0080(5) C1 0.0250(8) 0.0165(7) 0.0211(7) 0.0009(6) -0.0063(6) 0.0028(6) C27 0.0140(7) 0.0156(6) 0.0123(6) -0.0009(5) 0.0002(5) 0.0007(5) C28 0.0173(7) 0.0141(6) 0.0119(6) -0.0010(5) -0.0007(5) 0.0015(5) C34 0.0227(8) 0.0219(7) 0.0204(7) -0.0033(6) -0.0042(6) 0.0029(6) C31 0.0160(7) 0.0129(6) 0.0133(6) -0.0015(5) -0.0008(5) 0.0003(5) C25 0.0154(7) 0.0244(8) 0.0230(8) 0.0017(6) 0.0019(6) -0.0049(6) C17 0.0227(7) 0.0223(7) 0.0172(7) -0.0004(6) -0.0034(6) -0.0040(6) C21 0.0191(7) 0.0157(7) 0.0149(6) 0.0003(5) -0.0025(6) -0.0002(6) C14 0.0211(7) 0.0201(7) 0.0226(7) -0.0017(6) -0.0035(6) 0.0044(6) C43 0.0206(7) 0.0178(7) 0.0173(7) 0.0020(6) 0.0068(6) 0.0016(6) C35 0.0218(8) 0.0277(8) 0.0140(7) -0.0045(6) 0.0006(6) 0.0043(6) C26 0.0141(7) 0.0231(7) 0.0169(7) 0.0020(6) -0.0009(5) -0.0015(6) C33 0.0181(7) 0.0158(7) 0.0186(7) 0.0008(6) -0.0017(6) 0.0024(6) C7 0.0141(6) 0.0179(7) 0.0145(6) 0.0030(6) 0.0007(5) 0.0012(5) C42 0.0179(7) 0.0182(7) 0.0124(6) 0.0000(5) 0.0009(5) 0.0018(6) C10 0.0150(6) 0.0127(6) 0.0161(6) -0.0004(5) -0.0004(5) 0.0001(5) C4 0.0239(8) 0.0170(7) 0.0148(7) -0.0025(6) -0.0014(6) -0.0019(6) C39 0.0164(7) 0.0168(7) 0.0201(7) 0.0005(5) 0.0021(6) -0.0014(5) C24 0.0212(7) 0.0206(7) 0.0217(7) 0.0049(6) 0.0050(6) -0.0039(6) C13 0.0155(7) 0.0176(7) 0.0212(7) -0.0017(6) 0.0058(6) -0.0010(6) C29 0.0180(7) 0.0125(6) 0.0130(6) -0.0013(5) 0.0012(5) -0.0021(5) C38 0.0222(8) 0.0496(11) 0.0192(8) 0.0036(7) 0.0000(6) 0.0022(8) C32 0.0149(7) 0.0125(6) 0.0131(6) 0.0014(5) -0.0002(5) -0.0010(5) C30 0.0149(6) 0.0139(6) 0.0149(6) -0.0022(5) 0.0004(5) -0.0013(5) C19 0.0293(8) 0.0219(8) 0.0201(7) -0.0019(6) -0.0062(6) -0.0081(7) C3 0.0301(8) 0.0243(7) 0.0148(7) 0.0018(6) -0.0066(6) -0.0045(7) C41 0.0154(7) 0.0247(8) 0.0257(8) 0.0031(6) 0.0025(6) 0.0024(6) C11 0.0198(7) 0.0136(6) 0.0172(7) -0.0013(5) 0.0015(6) -0.0023(6) C40 0.0163(7) 0.0380(9) 0.0216(8) 0.0022(7) -0.0041(6) -0.0042(7) C16 0.0292(8) 0.0201(7) 0.0200(7) 0.0012(6) 0.0047(6) -0.0001(7) C5 0.0148(6) 0.0141(6) 0.0132(6) 0.0000(5) 0.0002(5) -0.0024(5) C23 0.0208(7) 0.0161(7) 0.0161(6) 0.0023(6) 0.0016(5) -0.0005(6) C2 0.0291(8) 0.0248(8) 0.0239(8) 0.0035(6) -0.0110(7) 0.0032(7) C15 0.0185(7) 0.0176(7) 0.0292(8) -0.0041(6) 0.0017(6) 0.0024(6) C20 0.0139(7) 0.0152(6) 0.0236(7) -0.0033(6) 0.0006(6) 0.0000(5) C44 0.0367(9) 0.0169(7) 0.0228(7) -0.0009(6) 0.0034(7) 0.0021(7) C37 0.0391(10) 0.0353(9) 0.0247(8) 0.0002(7) -0.0059(8) 0.0108(8) C12 0.0245(8) 0.0162(7) 0.0220(7) -0.0038(6) 0.0091(6) -0.0034(6) C36 0.0311(9) 0.0266(8) 0.0243(8) -0.0006(7) -0.0053(7) 0.0030(7) C22 0.0311(8) 0.0198(7) 0.0265(8) 0.0044(6) 0.0054(7) -0.0045(7) C18 0.0341(9) 0.0260(8) 0.0166(7) -0.0050(6) -0.0002(6) 0.0003(7) _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 O6 C28 1.4585(16) . ? O6 C43 1.3440(18) . ? O8 H8 0.8200 . ? O8 C31 1.4481(16) . ? O2 H2 0.8200 . ? O2 C7 1.4426(17) . ? O3 H3 0.8200 . ? O3 C9 1.4416(16) . ? O7 H7 0.8200 . ? O7 C29 1.4335(16) . ? O1 C6 1.4607(17) . ? O1 C21 1.3345(18) . ? O4 C16 1.375(2) . ? O4 C15 1.356(2) . ? C6 H6 0.9800 . ? C6 C7 1.524(2) . ? C6 C5 1.5274(19) . ? O9 C38 1.369(2) . ? O9 C37 1.358(3) . ? O5 C21 1.2060(19) . ? C9 C8 1.5589(19) . ? C9 C10 1.5753(19) . ? C9 C11 1.5476(19) . ? C8 H8A 0.9800 . ? C8 C17 1.537(2) . ? C8 C7 1.5209(19) . ? O10 C43 1.207(2) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 C10 1.5469(19) . ? C1 C2 1.528(2) . ? C27 H27 0.9800 . ? C27 C28 1.5218(19) . ? C27 C26 1.5756(19) . ? C27 C32 1.5710(19) . ? C28 H28 0.9800 . ? C28 C29 1.5251(19) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C34 C35 1.505(2) . ? C34 C33 1.538(2) . ? C31 C33 1.5512(19) . ? C31 C32 1.5830(19) . ? C31 C30 1.5613(19) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C25 C26 1.539(2) . ? C25 C24 1.529(2) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C21 C22 1.497(2) . ? C14 H14 0.9300 . ? C14 C13 1.435(2) . ? C14 C15 1.348(2) . ? C43 C44 1.497(2) . ? C35 C38 1.340(3) . ? C35 C36 1.436(2) . ? C26 C41 1.539(2) . ? C26 C40 1.544(2) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C7 H7A 0.9800 . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C42 C32 1.5503(19) . ? C10 C5 1.5656(19) . ? C10 C20 1.544(2) . ? C4 C19 1.540(2) . ? C4 C3 1.537(2) . ? C4 C5 1.5697(19) . ? C4 C18 1.549(2) . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C39 C30 1.535(2) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C24 C23 1.527(2) . ? C13 C16 1.350(2) . ? C13 C12 1.508(2) . ? C29 H29 0.9800 . ? C29 C30 1.5350(19) . ? C38 H38 0.9300 . ? C32 C23 1.5451(19) . ? C30 H30 0.9800 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C3 C2 1.518(2) . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.547(2) . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C16 H16 0.9300 . ? C5 H5 0.9800 . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C15 H15 0.9300 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C37 H37 0.9300 . ? C37 C36 1.343(3) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C36 H36 0.9300 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C43 O6 C28 119.27(11) . . ? C31 O8 H8 109.5 . . ? C7 O2 H2 109.5 . . ? C9 O3 H3 109.5 . . ? C29 O7 H7 109.5 . . ? C21 O1 C6 118.00(11) . . ? C15 O4 C16 106.12(12) . . ? O1 C6 H6 109.2 . . ? O1 C6 C7 106.74(11) . . ? O1 C6 C5 110.98(11) . . ? C7 C6 H6 109.2 . . ? C7 C6 C5 111.35(12) . . ? C5 C6 H6 109.2 . . ? C37 O9 C38 105.51(14) . . ? O3 C9 C8 107.83(11) . . ? O3 C9 C10 105.14(11) . . ? O3 C9 C11 107.23(11) . . ? C8 C9 C10 112.13(11) . . ? C11 C9 C8 110.27(11) . . ? C11 C9 C10 113.83(12) . . ? C9 C8 H8A 108.1 . . ? C17 C8 C9 111.73(12) . . ? C17 C8 H8A 108.1 . . ? C7 C8 C9 111.14(11) . . ? C7 C8 H8A 108.1 . . ? C7 C8 C17 109.61(12) . . ? H1A C1 H1B 107.8 . . ? C10 C1 H1A 109.1 . . ? C10 C1 H1B 109.1 . . ? C2 C1 H1A 109.1 . . ? C2 C1 H1B 109.1 . . ? C2 C1 C10 112.67(12) . . ? C28 C27 H27 103.1 . . ? C28 C27 C26 114.66(12) . . ? C28 C27 C32 112.99(11) . . ? C26 C27 H27 103.1 . . ? C32 C27 H27 103.1 . . ? C32 C27 C26 117.29(11) . . ? O6 C28 C27 111.76(11) . . ? O6 C28 H28 109.4 . . ? O6 C28 C29 106.27(11) . . ? C27 C28 H28 109.4 . . ? C27 C28 C29 110.50(11) . . ? C29 C28 H28 109.4 . . ? H34A C34 H34B 108.1 . . ? C35 C34 H34A 109.5 . . ? C35 C34 H34B 109.5 . . ? C35 C34 C33 110.78(13) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? O8 C31 C33 105.38(11) . . ? O8 C31 C32 104.72(11) . . ? O8 C31 C30 108.58(11) . . ? C33 C31 C32 114.29(11) . . ? C33 C31 C30 111.92(12) . . ? C30 C31 C32 111.36(11) . . ? H25A C25 H25B 107.8 . . ? C26 C25 H25A 109.0 . . ? C26 C25 H25B 109.0 . . ? C24 C25 H25A 109.0 . . ? C24 C25 H25B 109.0 . . ? C24 C25 C26 112.94(13) . . ? C8 C17 H17A 109.5 . . ? C8 C17 H17B 109.5 . . ? C8 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O1 C21 C22 110.68(13) . . ? O5 C21 O1 124.52(14) . . ? O5 C21 C22 124.79(14) . . ? C13 C14 H14 126.7 . . ? C15 C14 H14 126.7 . . ? C15 C14 C13 106.65(14) . . ? O6 C43 C44 109.85(13) . . ? O10 C43 O6 124.45(14) . . ? O10 C43 C44 125.69(14) . . ? C38 C35 C34 127.56(16) . . ? C38 C35 C36 105.02(16) . . ? C36 C35 C34 127.42(16) . . ? C25 C26 C27 107.82(12) . . ? C25 C26 C41 110.13(12) . . ? C25 C26 C40 107.66(13) . . ? C41 C26 C27 116.79(13) . . ? C41 C26 C40 106.22(13) . . ? C40 C26 C27 107.87(12) . . ? C34 C33 C31 120.67(12) . . ? C34 C33 H33A 107.2 . . ? C34 C33 H33B 107.2 . . ? C31 C33 H33A 107.2 . . ? C31 C33 H33B 107.2 . . ? H33A C33 H33B 106.8 . . ? O2 C7 C6 108.77(12) . . ? O2 C7 C8 108.33(11) . . ? O2 C7 H7A 108.8 . . ? C6 C7 H7A 108.8 . . ? C8 C7 C6 113.31(12) . . ? C8 C7 H7A 108.8 . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C32 C42 H42A 109.5 . . ? C32 C42 H42B 109.5 . . ? C32 C42 H42C 109.5 . . ? C1 C10 C9 109.06(11) . . ? C1 C10 C5 107.93(12) . . ? C5 C10 C9 107.10(11) . . ? C20 C10 C9 110.27(11) . . ? C20 C10 C1 107.85(12) . . ? C20 C10 C5 114.52(11) . . ? C19 C4 C5 117.03(12) . . ? C19 C4 C18 106.83(13) . . ? C3 C4 C19 109.52(13) . . ? C3 C4 C5 107.58(12) . . ? C3 C4 C18 107.12(13) . . ? C18 C4 C5 108.37(13) . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C30 C39 H39A 109.5 . . ? C30 C39 H39B 109.5 . . ? C30 C39 H39C 109.5 . . ? C25 C24 H24A 109.6 . . ? C25 C24 H24B 109.6 . . ? H24A C24 H24B 108.1 . . ? C23 C24 C25 110.29(12) . . ? C23 C24 H24A 109.6 . . ? C23 C24 H24B 109.6 . . ? C14 C13 C12 127.24(14) . . ? C16 C13 C14 105.53(14) . . ? C16 C13 C12 127.16(15) . . ? O7 C29 C28 108.46(11) . . ? O7 C29 H29 108.6 . . ? O7 C29 C30 111.32(11) . . ? C28 C29 H29 108.6 . . ? C28 C29 C30 111.29(11) . . ? C30 C29 H29 108.6 . . ? O9 C38 H38 124.1 . . ? C35 C38 O9 111.82(17) . . ? C35 C38 H38 124.1 . . ? C27 C32 C31 107.32(11) . . ? C42 C32 C27 113.34(11) . . ? C42 C32 C31 110.32(11) . . ? C23 C32 C27 107.72(11) . . ? C23 C32 C31 109.65(11) . . ? C23 C32 C42 108.42(11) . . ? C31 C30 H30 108.0 . . ? C39 C30 C31 113.61(12) . . ? C39 C30 C29 110.23(12) . . ? C39 C30 H30 108.0 . . ? C29 C30 C31 108.78(11) . . ? C29 C30 H30 108.0 . . ? C4 C19 H19A 109.5 . . ? C4 C19 H19B 109.5 . . ? C4 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C4 C3 H3A 108.8 . . ? C4 C3 H3B 108.8 . . ? H3A C3 H3B 107.7 . . ? C2 C3 C4 113.73(13) . . ? C2 C3 H3A 108.8 . . ? C2 C3 H3B 108.8 . . ? C26 C41 H41A 109.5 . . ? C26 C41 H41B 109.5 . . ? C26 C41 H41C 109.5 . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C9 C11 H11A 107.3 . . ? C9 C11 H11B 107.3 . . ? H11A C11 H11B 106.9 . . ? C12 C11 C9 120.25(12) . . ? C12 C11 H11A 107.3 . . ? C12 C11 H11B 107.3 . . ? C26 C40 H40A 109.5 . . ? C26 C40 H40B 109.5 . . ? C26 C40 H40C 109.5 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? O4 C16 H16 124.6 . . ? C13 C16 O4 110.88(14) . . ? C13 C16 H16 124.6 . . ? C6 C5 C10 112.50(11) . . ? C6 C5 C4 114.16(12) . . ? C6 C5 H5 103.2 . . ? C10 C5 C4 118.07(12) . . ? C10 C5 H5 103.2 . . ? C4 C5 H5 103.2 . . ? C24 C23 C32 112.95(13) . . ? C24 C23 H23A 109.0 . . ? C24 C23 H23B 109.0 . . ? C32 C23 H23A 109.0 . . ? C32 C23 H23B 109.0 . . ? H23A C23 H23B 107.8 . . ? C1 C2 H2A 109.7 . . ? C1 C2 H2B 109.7 . . ? C3 C2 C1 110.04(14) . . ? C3 C2 H2A 109.7 . . ? C3 C2 H2B 109.7 . . ? H2A C2 H2B 108.2 . . ? O4 C15 H15 124.6 . . ? C14 C15 O4 110.81(14) . . ? C14 C15 H15 124.6 . . ? C10 C20 H20A 109.5 . . ? C10 C20 H20B 109.5 . . ? C10 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? O9 C37 H37 124.6 . . ? C36 C37 O9 110.83(16) . . ? C36 C37 H37 124.6 . . ? C13 C12 C11 109.99(12) . . ? C13 C12 H12A 109.7 . . ? C13 C12 H12B 109.7 . . ? C11 C12 H12A 109.7 . . ? C11 C12 H12B 109.7 . . ? H12A C12 H12B 108.2 . . ? C35 C36 H36 126.6 . . ? C37 C36 C35 106.81(17) . . ? C37 C36 H36 126.6 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C4 C18 H18A 109.5 . . ? C4 C18 H18B 109.5 . . ? C4 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O6 C28 C29 O7 60.03(13) . . . . ? O6 C28 C29 C30 -62.75(14) . . . . ? O8 C31 C33 C34 -169.76(13) . . . . ? O8 C31 C32 C27 60.96(13) . . . . ? O8 C31 C32 C42 -175.12(11) . . . . ? O8 C31 C32 C23 -55.78(13) . . . . ? O8 C31 C30 C39 67.68(15) . . . . ? O8 C31 C30 C29 -55.50(14) . . . . ? O3 C9 C8 C17 62.43(15) . . . . ? O3 C9 C8 C7 -60.36(14) . . . . ? O3 C9 C10 C1 -55.99(14) . . . . ? O3 C9 C10 C5 60.57(13) . . . . ? O3 C9 C10 C20 -174.24(11) . . . . ? O3 C9 C11 C12 -164.15(13) . . . . ? O7 C29 C30 C31 179.36(11) . . . . ? O7 C29 C30 C39 54.18(15) . . . . ? O1 C6 C7 O2 52.80(14) . . . . ? O1 C6 C7 C8 -67.75(14) . . . . ? O1 C6 C5 C10 61.86(15) . . . . ? O1 C6 C5 C4 -76.22(14) . . . . ? C6 O1 C21 O5 -4.2(2) . . . . ? C6 O1 C21 C22 177.28(12) . . . . ? O9 C37 C36 C35 0.2(2) . . . . ? C9 C8 C7 O2 -173.24(11) . . . . ? C9 C8 C7 C6 -52.44(15) . . . . ? C9 C10 C5 C6 57.58(14) . . . . ? C9 C10 C5 C4 -166.13(11) . . . . ? C9 C11 C12 C13 156.64(13) . . . . ? C8 C9 C10 C1 -172.89(11) . . . . ? C8 C9 C10 C5 -56.33(14) . . . . ? C8 C9 C10 C20 68.87(15) . . . . ? C8 C9 C11 C12 -47.01(18) . . . . ? C1 C10 C5 C6 174.88(12) . . . . ? C1 C10 C5 C4 -48.83(16) . . . . ? C27 C28 C29 O7 -178.55(11) . . . . ? C27 C28 C29 C30 58.67(15) . . . . ? C27 C32 C23 C24 53.27(15) . . . . ? C28 O6 C43 O10 -11.6(2) . . . . ? C28 O6 C43 C44 169.38(12) . . . . ? C28 C27 C26 C25 -173.88(12) . . . . ? C28 C27 C26 C41 61.57(17) . . . . ? C28 C27 C26 C40 -57.88(16) . . . . ? C28 C27 C32 C31 55.32(14) . . . . ? C28 C27 C32 C42 -66.74(15) . . . . ? C28 C27 C32 C23 173.32(11) . . . . ? C28 C29 C30 C31 -59.51(14) . . . . ? C28 C29 C30 C39 175.30(12) . . . . ? C34 C35 C38 O9 -179.77(15) . . . . ? C34 C35 C36 C37 179.68(15) . . . . ? C31 C32 C23 C24 169.75(12) . . . . ? C25 C24 C23 C32 -60.14(17) . . . . ? C17 C8 C7 O2 62.76(15) . . . . ? C17 C8 C7 C6 -176.44(11) . . . . ? C21 O1 C6 C7 -109.93(13) . . . . ? C21 O1 C6 C5 128.57(13) . . . . ? C14 C13 C16 O4 0.43(18) . . . . ? C14 C13 C12 C11 53.2(2) . . . . ? C43 O6 C28 C27 132.99(13) . . . . ? C43 O6 C28 C29 -106.40(14) . . . . ? C35 C34 C33 C31 173.50(13) . . . . ? C26 C27 C28 O6 -77.14(15) . . . . ? C26 C27 C28 C29 164.74(11) . . . . ? C26 C27 C32 C31 -167.87(12) . . . . ? C26 C27 C32 C42 70.07(16) . . . . ? C26 C27 C32 C23 -49.87(16) . . . . ? C26 C25 C24 C23 60.24(18) . . . . ? C33 C34 C35 C38 -120.46(18) . . . . ? C33 C34 C35 C36 59.7(2) . . . . ? C33 C31 C32 C27 175.75(11) . . . . ? C33 C31 C32 C42 -60.33(15) . . . . ? C33 C31 C32 C23 59.02(15) . . . . ? C33 C31 C30 C39 -48.22(16) . . . . ? C33 C31 C30 C29 -171.41(11) . . . . ? C7 C6 C5 C10 -56.90(15) . . . . ? C7 C6 C5 C4 165.03(12) . . . . ? C42 C32 C23 C24 -69.75(15) . . . . ? C10 C9 C8 C17 177.70(12) . . . . ? C10 C9 C8 C7 54.91(15) . . . . ? C10 C9 C11 C12 80.01(17) . . . . ? C10 C1 C2 C3 -60.26(18) . . . . ? C4 C3 C2 C1 60.57(18) . . . . ? C24 C25 C26 C27 -53.32(17) . . . . ? C24 C25 C26 C41 75.14(16) . . . . ? C24 C25 C26 C40 -169.46(13) . . . . ? C13 C14 C15 O4 -0.01(19) . . . . ? C38 O9 C37 C36 -0.2(2) . . . . ? C38 C35 C36 C37 -0.22(19) . . . . ? C32 C27 C28 O6 60.84(15) . . . . ? C32 C27 C28 C29 -57.27(15) . . . . ? C32 C27 C26 C25 50.01(17) . . . . ? C32 C27 C26 C41 -74.54(17) . . . . ? C32 C27 C26 C40 166.01(13) . . . . ? C32 C31 C33 C34 75.83(17) . . . . ? C32 C31 C30 C39 -177.53(11) . . . . ? C32 C31 C30 C29 59.28(14) . . . . ? C30 C31 C33 C34 -51.92(18) . . . . ? C30 C31 C32 C27 -56.20(14) . . . . ? C30 C31 C32 C42 67.72(14) . . . . ? C30 C31 C32 C23 -172.94(11) . . . . ? C19 C4 C3 C2 75.57(17) . . . . ? C19 C4 C5 C6 60.25(17) . . . . ? C19 C4 C5 C10 -75.36(17) . . . . ? C3 C4 C5 C6 -176.04(12) . . . . ? C3 C4 C5 C10 48.36(17) . . . . ? C11 C9 C8 C17 -54.35(15) . . . . ? C11 C9 C8 C7 -177.14(12) . . . . ? C11 C9 C10 C1 61.07(15) . . . . ? C11 C9 C10 C5 177.63(11) . . . . ? C11 C9 C10 C20 -57.18(15) . . . . ? C16 O4 C15 C14 0.26(18) . . . . ? C16 C13 C12 C11 -123.39(17) . . . . ? C5 C6 C7 O2 174.06(11) . . . . ? C5 C6 C7 C8 53.52(15) . . . . ? C5 C4 C3 C2 -52.60(17) . . . . ? C2 C1 C10 C9 168.85(13) . . . . ? C2 C1 C10 C5 52.83(17) . . . . ? C2 C1 C10 C20 -71.39(16) . . . . ? C15 O4 C16 C13 -0.44(18) . . . . ? C15 C14 C13 C16 -0.25(18) . . . . ? C15 C14 C13 C12 -177.45(15) . . . . ? C20 C10 C5 C6 -65.01(16) . . . . ? C20 C10 C5 C4 71.29(16) . . . . ? C37 O9 C38 C35 0.0(2) . . . . ? C12 C13 C16 O4 177.63(14) . . . . ? C36 C35 C38 O9 0.1(2) . . . . ? C18 C4 C3 C2 -168.92(14) . . . . ? C18 C4 C5 C6 -60.54(16) . . . . ? C18 C4 C5 C10 163.85(12) . . . . ?