data_global _journal_name_full Org.Biomol.Chem. _journal_coden_Cambridge 0177 _publ_contact_author_name 'Prof D Matt' _publ_contact_author_address ; Grupo de Chimie Inorganique Moleculaire Universite Louis Pasteur 1 rue Blaise Pascal Cedex Strasbourg F-67008 ; _publ_contact_author_email DMATT@CHIMIE.U-STRASBG.FR _publ_section_title ; A new approach to A,B-difunctionalisation of cyclodextrins using bulky bis-triarylmethyl derivatives ; loop_ _publ_author_name 'D. Matt' 'Dominique Armspach' 'Fadila Balegroune' 'Belkacem Benmerad' 'Laurent Poorters' 'Loic Toupet' data_bf01 _database_code_depnum_ccdc_archive 'CCDC 260388' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C123 H193.50 O35.50' _chemical_formula_weight 2240.28 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 Orthorhombic _symmetry_space_group_name_H-M P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 16.3780(3) _cell_length_b 27.7666(4) _cell_length_c 30.3256(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 13790.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 120(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.079 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4862 _exptl_absorpt_coefficient_mu 0.078 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Nonius_KappaCCD _diffrn_measurement_method 'Area detector scans (see text)' _diffrn_detector_area_resol_mean 19.24 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13094 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0648 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 2.37 _diffrn_reflns_theta_max 25.00 _reflns_number_total 13094 _reflns_number_gt 7957 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius (1999)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SIR-97_(Altomare & al., 1998)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON_(Spek, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1418P)^2^+4.4104P] 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 none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 2.4(15) _refine_ls_number_reflns 13094 _refine_ls_number_parameters 1519 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1472 _refine_ls_R_factor_gt 0.0828 _refine_ls_wR_factor_ref 0.2537 _refine_ls_wR_factor_gt 0.2019 _refine_ls_goodness_of_fit_ref 1.107 _refine_ls_restrained_S_all 1.107 _refine_ls_shift/su_max 0.580 _refine_ls_shift/su_mean 0.015 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.0885(3) 0.23114(19) 0.60895(18) 0.0625(14) Uani 1 1 d . . . O2 O 0.0989(4) 0.1706(2) 0.53235(18) 0.0744(16) Uani 1 1 d . . . O3A O 0.2652(12) 0.0303(4) 0.6549(3) 0.166(8) Uani 0.752(10) 1 d P A 1 C9A C 0.2972(12) -0.0096(9) 0.6522(6) 0.135(7) Uani 0.752(10) 1 d P A 1 H9A1 H 0.3377 -0.0129 0.6749 0.203 Uiso 0.75 1 calc P A 1 H9A2 H 0.3226 -0.0130 0.6238 0.203 Uiso 0.75 1 calc P A 1 H9A3 H 0.2563 -0.0341 0.6557 0.203 Uiso 0.75 1 calc P A 1 O3B O 0.1119(19) 0.0281(9) 0.6247(9) 0.092(10) Uani 0.248(10) 1 d P A 2 C9B C 0.106(3) -0.0254(12) 0.6239(13) 0.095(15) Uani 0.248(10) 1 d P A 2 H9B1 H 0.0501 -0.0350 0.6257 0.142 Uiso 0.25 1 calc P A 2 H9B2 H 0.1357 -0.0384 0.6486 0.142 Uiso 0.25 1 calc P A 2 H9B3 H 0.1296 -0.0374 0.5970 0.142 Uiso 0.25 1 calc P A 2 O4 O 0.2233(3) 0.18865(18) 0.65314(15) 0.0485(12) Uani 1 1 d . . . O5 O 0.1548(3) 0.11496(18) 0.65378(17) 0.0592(14) Uani 1 1 d . . . C1 C 0.1482(5) 0.1660(3) 0.6532(2) 0.0520(19) Uani 1 1 d . . . H1 H 0.1179 0.1763 0.6794 0.062 Uiso 1 1 calc R . . C2 C 0.0993(5) 0.1803(2) 0.6120(2) 0.0507(18) Uani 1 1 d . . . H2 H 0.0460 0.1642 0.6121 0.061 Uiso 1 1 calc R . . C3 C 0.1484(5) 0.1650(3) 0.5713(2) 0.0540(19) Uani 1 1 d . . . H3 H 0.1981 0.1844 0.5688 0.065 Uiso 1 1 calc R . . C4 C 0.1697(5) 0.1127(3) 0.5734(2) 0.0528(19) Uani 1 1 d . . . H4 H 0.1216 0.0934 0.5658 0.063 Uiso 1 1 calc R . . C5 C 0.2026(5) 0.0966(3) 0.6184(2) 0.0541(19) Uani 1 1 d . A . H5 H 0.2584 0.1089 0.6216 0.065 Uiso 1 1 calc R . . C6 C 0.0312(7) 0.2500(4) 0.6367(4) 0.099(4) Uani 1 1 d . . . H6A H 0.0285 0.2843 0.6326 0.149 Uiso 1 1 calc R . . H6B H 0.0458 0.2430 0.6666 0.149 Uiso 1 1 calc R . . H6C H -0.0211 0.2361 0.6302 0.149 Uiso 1 1 calc R . . C7 C 0.1125(8) 0.2161(4) 0.5107(3) 0.097(3) Uani 1 1 d . . . H7A H 0.0784 0.2182 0.4850 0.145 Uiso 1 1 calc R . . H7B H 0.1688 0.2185 0.5020 0.145 Uiso 1 1 calc R . . H7C H 0.0995 0.2419 0.5305 0.145 Uiso 1 1 calc R . . C8 C 0.2049(8) 0.0431(3) 0.6225(3) 0.090(3) Uani 1 1 d . . . H8A H 0.1517 0.0311 0.6314 0.108 Uiso 1 1 calc R A 1 H8B H 0.2186 0.0287 0.5943 0.108 Uiso 1 1 calc R A 1 O11 O 0.2712(4) 0.1577(2) 0.4707(2) 0.0752(17) Uani 1 1 d . . . O12 O 0.3979(4) 0.1013(2) 0.4320(2) 0.0771(17) Uani 1 1 d . . . O13 O 0.2569(3) -0.05912(19) 0.46600(17) 0.0584(13) Uani 1 1 d . . . O14 O 0.2345(3) 0.10249(18) 0.54261(16) 0.0549(13) Uani 1 1 d . . . O15 O 0.2087(3) 0.03593(18) 0.49761(16) 0.0532(13) Uani 1 1 d . . . C11 C 0.2095(5) 0.0865(3) 0.5004(2) 0.057(2) Uani 1 1 d . . . H11 H 0.1543 0.0986 0.4946 0.068 Uiso 1 1 calc R . . C12 C 0.2673(5) 0.1076(3) 0.4667(3) 0.058(2) Uani 1 1 d . . . H12 H 0.2449 0.1003 0.4374 0.069 Uiso 1 1 calc R . . C13 C 0.3520(5) 0.0849(3) 0.4691(3) 0.061(2) Uani 1 1 d . . . H13 H 0.3791 0.0957 0.4961 0.073 Uiso 1 1 calc R . . C14 C 0.3474(5) 0.0305(3) 0.4692(2) 0.0534(19) Uani 1 1 d . . . H14 H 0.3272 0.0197 0.4404 0.064 Uiso 1 1 calc R . . C15 C 0.2881(5) 0.0139(3) 0.5046(2) 0.055(2) Uani 1 1 d . . . H15 H 0.3088 0.0252 0.5330 0.066 Uiso 1 1 calc R . . C16 C 0.2691(8) 0.1831(4) 0.4308(4) 0.100(4) Uani 1 1 d . . . H16A H 0.2726 0.2170 0.4366 0.150 Uiso 1 1 calc R . . H16B H 0.2188 0.1762 0.4157 0.150 Uiso 1 1 calc R . . H16C H 0.3143 0.1734 0.4127 0.150 Uiso 1 1 calc R . . C17 C 0.4781(7) 0.1188(4) 0.4424(4) 0.102(4) Uani 1 1 d . . . H17A H 0.5044 0.1297 0.4160 0.153 Uiso 1 1 calc R . . H17B H 0.5096 0.0933 0.4554 0.153 Uiso 1 1 calc R . . H17C H 0.4739 0.1450 0.4629 0.153 Uiso 1 1 calc R . . C18 C 0.2755(5) -0.0388(3) 0.5081(3) 0.057(2) Uani 1 1 d . . . H18A H 0.3245 -0.0538 0.5197 0.069 Uiso 1 1 calc R . . H18B H 0.2311 -0.0453 0.5284 0.069 Uiso 1 1 calc R . . C19 C 0.2533(5) -0.1106(3) 0.4677(3) 0.059(2) Uani 1 1 d . . . H19A H 0.2403 -0.1230 0.4389 0.089 Uiso 1 1 calc R . . H19B H 0.2120 -0.1204 0.4883 0.089 Uiso 1 1 calc R . . H19C H 0.3052 -0.1231 0.4769 0.089 Uiso 1 1 calc R . . O21 O 0.5304(4) 0.0167(2) 0.40039(18) 0.0678(15) Uani 1 1 d . . . O22 O 0.6741(3) -0.0131(2) 0.44158(19) 0.0747(16) Uani 1 1 d . . . O23 O 0.5461(4) -0.1470(2) 0.52335(19) 0.0709(16) Uani 1 1 d . . . O24 O 0.4264(3) 0.01185(19) 0.47560(17) 0.0567(13) Uani 1 1 d . . . O25 O 0.4563(3) -0.07054(19) 0.48068(16) 0.0571(13) Uani 1 1 d . . . C21 C 0.4493(5) -0.0303(3) 0.4523(3) 0.057(2) Uani 1 1 d . . . H21 H 0.4080 -0.0371 0.4298 0.068 Uiso 1 1 calc R . . C22 C 0.5313(5) -0.0226(3) 0.4298(3) 0.057(2) Uani 1 1 d . . . H22 H 0.5452 -0.0518 0.4133 0.068 Uiso 1 1 calc R . . C23 C 0.5971(5) -0.0137(3) 0.4639(3) 0.058(2) Uani 1 1 d . . . H23 H 0.5877 0.0173 0.4786 0.070 Uiso 1 1 calc R . . C24 C 0.5978(5) -0.0537(3) 0.4973(3) 0.0538(19) Uani 1 1 d . . . H24 H 0.6171 -0.0831 0.4828 0.065 Uiso 1 1 calc R . . C25 C 0.5148(5) -0.0633(3) 0.5165(3) 0.056(2) Uani 1 1 d . . . H25 H 0.4979 -0.0352 0.5338 0.067 Uiso 1 1 calc R . . C26 C 0.4938(7) 0.0050(5) 0.3584(3) 0.100(4) Uani 1 1 d . . . H26A H 0.4950 0.0329 0.3396 0.150 Uiso 1 1 calc R . . H26B H 0.4383 -0.0049 0.3628 0.150 Uiso 1 1 calc R . . H26C H 0.5239 -0.0206 0.3448 0.150 Uiso 1 1 calc R . . C27 C 0.7180(6) 0.0301(4) 0.4470(4) 0.099(4) Uani 1 1 d . . . H27A H 0.7689 0.0279 0.4314 0.148 Uiso 1 1 calc R . . H27B H 0.7286 0.0353 0.4778 0.148 Uiso 1 1 calc R . . H27C H 0.6866 0.0564 0.4355 0.148 Uiso 1 1 calc R . . C28 C 0.5085(5) -0.1075(3) 0.5449(3) 0.059(2) Uani 1 1 d . . . H28A H 0.5352 -0.1017 0.5730 0.071 Uiso 1 1 calc R . . H28B H 0.4516 -0.1147 0.5506 0.071 Uiso 1 1 calc R . . C29 C 0.5518(6) -0.1885(3) 0.5508(3) 0.077(3) Uani 1 1 d . . . H29A H 0.5774 -0.2141 0.5347 0.116 Uiso 1 1 calc R . . H29B H 0.4981 -0.1982 0.5597 0.116 Uiso 1 1 calc R . . H29C H 0.5838 -0.1810 0.5764 0.116 Uiso 1 1 calc R . . O31 O 0.8246(3) -0.03790(19) 0.50966(17) 0.0596(14) Uani 1 1 d . . . O32 O 0.8851(3) -0.0069(2) 0.5904(2) 0.0708(16) Uani 1 1 d . . . O33A O 0.7026(5) -0.1106(3) 0.6845(2) 0.062(2) Uani 0.752(10) 1 d P A 1 C39A C 0.7075(8) -0.1574(4) 0.6671(4) 0.071(3) Uani 0.752(10) 1 d P A 1 H39A H 0.7466 -0.1757 0.6837 0.106 Uiso 0.75 1 calc P A 1 H39B H 0.7242 -0.1558 0.6368 0.106 Uiso 0.75 1 calc P A 1 H39C H 0.6550 -0.1726 0.6691 0.106 Uiso 0.75 1 calc P A 1 O33B O 0.5693(19) -0.1062(11) 0.6580(9) 0.096(10) Uani 0.248(10) 1 d P A 2 C39B C 0.516(3) -0.0744(14) 0.6682(12) 0.095(15) Uani 0.248(10) 1 d P A 2 H39D H 0.4623 -0.0881 0.6657 0.142 Uiso 0.25 1 calc P A 2 H39E H 0.5206 -0.0475 0.6485 0.142 Uiso 0.25 1 calc P A 2 H39F H 0.5249 -0.0638 0.6979 0.142 Uiso 0.25 1 calc P A 2 O34 O 0.6552(3) -0.04078(18) 0.53105(16) 0.0535(13) Uani 1 1 d . . . O35 O 0.6850(3) -0.09505(18) 0.58826(16) 0.0536(13) Uani 1 1 d . . . C31 C 0.7079(5) -0.0774(3) 0.5466(3) 0.0516(19) Uani 1 1 d . . . H31 H 0.7069 -0.1042 0.5255 0.062 Uiso 1 1 calc R . . C32 C 0.7951(5) -0.0580(3) 0.5492(2) 0.056(2) Uani 1 1 d . . . H32 H 0.8313 -0.0845 0.5578 0.067 Uiso 1 1 calc R . . C33 C 0.8008(5) -0.0188(3) 0.5841(2) 0.0546(19) Uani 1 1 d . . . H33 H 0.7714 0.0098 0.5739 0.065 Uiso 1 1 calc R . . C34 C 0.7644(5) -0.0354(3) 0.6274(2) 0.0508(18) Uani 1 1 d . . . H34 H 0.8010 -0.0590 0.6410 0.061 Uiso 1 1 calc R . . C35 C 0.6812(5) -0.0576(3) 0.6218(2) 0.0526(19) Uani 1 1 d . A . H35 H 0.6427 -0.0327 0.6122 0.063 Uiso 1 1 calc R . . C36 C 0.8414(6) -0.0736(3) 0.4762(3) 0.069(2) Uani 1 1 d . . . H36A H 0.8615 -0.0580 0.4501 0.104 Uiso 1 1 calc R . . H36B H 0.7921 -0.0907 0.4693 0.104 Uiso 1 1 calc R . . H36C H 0.8817 -0.0958 0.4869 0.104 Uiso 1 1 calc R . . C37 C 0.9037(7) 0.0423(4) 0.5850(3) 0.086(3) Uani 1 1 d . . . H37A H 0.9611 0.0473 0.5895 0.130 Uiso 1 1 calc R . . H37B H 0.8734 0.0610 0.6061 0.130 Uiso 1 1 calc R . . H37C H 0.8892 0.0523 0.5557 0.130 Uiso 1 1 calc R . . C38 C 0.6481(6) -0.0816(3) 0.6627(3) 0.064(2) Uani 1 1 d . . . H38A H 0.6295 -0.0568 0.6828 0.077 Uiso 1 1 calc R A 1 H38B H 0.6010 -0.1008 0.6545 0.077 Uiso 1 1 calc R A 1 O41 O 0.9112(3) 0.0372(2) 0.69187(18) 0.0661(15) Uani 1 1 d . . . O42 O 0.8487(3) 0.12757(19) 0.72064(16) 0.0556(13) Uani 1 1 d . . . O43 O 0.5294(4) 0.0162(3) 0.7301(2) 0.0867(19) Uani 1 1 d . . . O44 O 0.7599(3) 0.00638(18) 0.65472(16) 0.0542(13) Uani 1 1 d . . . O45 O 0.7034(3) 0.00628(19) 0.72542(16) 0.0561(13) Uani 1 1 d . . . C41 C 0.7767(5) 0.0018(3) 0.7007(2) 0.0535(19) Uani 1 1 d . . . H41 H 0.8010 -0.0299 0.7063 0.064 Uiso 1 1 calc R . . C42 C 0.8360(5) 0.0406(3) 0.7142(2) 0.056(2) Uani 1 1 d . . . H42 H 0.8461 0.0376 0.7459 0.067 Uiso 1 1 calc R . . C43 C 0.7973(4) 0.0894(3) 0.7054(2) 0.0511(18) Uani 1 1 d . . . H43 H 0.7888 0.0930 0.6736 0.061 Uiso 1 1 calc R . . C44 C 0.7153(4) 0.0937(3) 0.7288(2) 0.0495(18) Uani 1 1 d . . . H44 H 0.7246 0.0954 0.7607 0.059 Uiso 1 1 calc R . . C45 C 0.6615(5) 0.0501(3) 0.7186(3) 0.0541(19) Uani 1 1 d . . . H45 H 0.6436 0.0518 0.6878 0.065 Uiso 1 1 calc R . . C46 C 0.9732(7) 0.0190(6) 0.7154(5) 0.140(6) Uani 1 1 d . . . H46A H 1.0215 0.0181 0.6975 0.210 Uiso 1 1 calc R . . H46B H 0.9598 -0.0130 0.7249 0.210 Uiso 1 1 calc R . . H46C H 0.9827 0.0390 0.7408 0.210 Uiso 1 1 calc R . . C47 C 0.9031(5) 0.1462(3) 0.6889(3) 0.065(2) Uani 1 1 d . . . H47A H 0.9354 0.1713 0.7019 0.097 Uiso 1 1 calc R . . H47B H 0.8726 0.1591 0.6645 0.097 Uiso 1 1 calc R . . H47C H 0.9383 0.1210 0.6785 0.097 Uiso 1 1 calc R . . C48 C 0.5875(5) 0.0477(3) 0.7480(3) 0.059(2) Uani 1 1 d . . . H48A H 0.6034 0.0366 0.7771 0.071 Uiso 1 1 calc R . . H48B H 0.5639 0.0796 0.7510 0.071 Uiso 1 1 calc R . . C49 C 0.4569(7) 0.0136(5) 0.7578(4) 0.111(4) Uani 1 1 d . . . H49A H 0.4181 -0.0080 0.7448 0.167 Uiso 1 1 calc R . . H49B H 0.4331 0.0451 0.7604 0.167 Uiso 1 1 calc R . . H49C H 0.4719 0.0021 0.7866 0.167 Uiso 1 1 calc R . . O51 O 0.7360(3) 0.2143(2) 0.6720(2) 0.0739(17) Uani 1 1 d . . . O52 O 0.5935(4) 0.2743(2) 0.6716(2) 0.0752(17) Uani 1 1 d . . . O53 O 0.5212(3) 0.14569(17) 0.82934(15) 0.0479(12) Uani 1 1 d . . . O54 O 0.6735(3) 0.13579(18) 0.71497(16) 0.0518(12) Uani 1 1 d . . . O55 O 0.6374(3) 0.18381(17) 0.77516(15) 0.0488(12) Uani 1 1 d . . . C51 C 0.6898(5) 0.1779(3) 0.7393(2) 0.0513(19) Uani 1 1 d . . . H51 H 0.7458 0.1759 0.7504 0.062 Uiso 1 1 calc R . . C52 C 0.6834(5) 0.2211(3) 0.7098(3) 0.059(2) Uani 1 1 d . . . H52 H 0.7017 0.2496 0.7261 0.071 Uiso 1 1 calc R . . C53 C 0.5965(5) 0.2293(3) 0.6943(3) 0.057(2) Uani 1 1 d . . . H53 H 0.5804 0.2033 0.6742 0.069 Uiso 1 1 calc R . . C54 C 0.5385(4) 0.2303(3) 0.7341(3) 0.0518(19) Uani 1 1 d . . . H54 H 0.5478 0.2599 0.7510 0.062 Uiso 1 1 calc R . . C55 C 0.5523(4) 0.1868(3) 0.7640(2) 0.0462(17) Uani 1 1 d . . . H55 H 0.5361 0.1575 0.7483 0.055 Uiso 1 1 calc R . . C56 C 0.7907(7) 0.2526(4) 0.6646(4) 0.093(3) Uani 1 1 d . . . H56A H 0.8237 0.2456 0.6393 0.140 Uiso 1 1 calc R . . H56B H 0.8253 0.2565 0.6900 0.140 Uiso 1 1 calc R . . H56C H 0.7606 0.2817 0.6597 0.140 Uiso 1 1 calc R . . C57 C 0.5479(6) 0.2734(4) 0.6311(3) 0.086(3) Uani 1 1 d . . . H57A H 0.5491 0.3048 0.6178 0.129 Uiso 1 1 calc R . . H57B H 0.4924 0.2645 0.6372 0.129 Uiso 1 1 calc R . . H57C H 0.5718 0.2504 0.6113 0.129 Uiso 1 1 calc R . . C58 C 0.5065(5) 0.1895(3) 0.8070(2) 0.0518(18) Uani 1 1 d . . . H58A H 0.5258 0.2164 0.8245 0.062 Uiso 1 1 calc R . . H58B H 0.4486 0.1936 0.8017 0.062 Uiso 1 1 calc R . . C59 C 0.4813(4) 0.1397(3) 0.8720(2) 0.0471(18) Uani 1 1 d . . . O61 O 0.2325(4) 0.29034(19) 0.66020(18) 0.0647(15) Uani 1 1 d . . . O62 O 0.3865(3) 0.32122(18) 0.69380(17) 0.0606(14) Uani 1 1 d . . . O63 O 0.2023(3) 0.14246(18) 0.75999(15) 0.0499(12) Uani 1 1 d . . . O64 O 0.4583(3) 0.23196(17) 0.71439(15) 0.0511(12) Uani 1 1 d . . . O65 O 0.3429(3) 0.20956(17) 0.75382(15) 0.0511(12) Uani 1 1 d . . . C61 C 0.3922(5) 0.2481(3) 0.7402(2) 0.0504(18) Uani 1 1 d . . . H61 H 0.4134 0.2647 0.7663 0.060 Uiso 1 1 calc R . . C62 C 0.3402(5) 0.2832(3) 0.7135(2) 0.0525(18) Uani 1 1 d . . . H62 H 0.3003 0.2978 0.7335 0.063 Uiso 1 1 calc R . . C63 C 0.2936(5) 0.2590(3) 0.6767(2) 0.0541(19) Uani 1 1 d . . . H63 H 0.3317 0.2512 0.6528 0.065 Uiso 1 1 calc R . . C64 C 0.2513(4) 0.2121(3) 0.6925(2) 0.0494(18) Uani 1 1 d . . . H64 H 0.2045 0.2201 0.7112 0.059 Uiso 1 1 calc R . . C65 C 0.3107(4) 0.1812(3) 0.7181(2) 0.0478(17) Uani 1 1 d . . . H65 H 0.3561 0.1731 0.6984 0.057 Uiso 1 1 calc R . . C66 C 0.4172(6) 0.3544(3) 0.7239(3) 0.076(3) Uani 1 1 d . . . H66A H 0.4473 0.3788 0.7084 0.114 Uiso 1 1 calc R . . H66B H 0.4527 0.3383 0.7443 0.114 Uiso 1 1 calc R . . H66C H 0.3728 0.3690 0.7397 0.114 Uiso 1 1 calc R . . C67 C 0.2435(6) 0.3052(4) 0.6151(3) 0.080(3) Uani 1 1 d . . . H67A H 0.1997 0.3262 0.6067 0.119 Uiso 1 1 calc R . . H67B H 0.2436 0.2773 0.5963 0.119 Uiso 1 1 calc R . . H67C H 0.2946 0.3219 0.6122 0.119 Uiso 1 1 calc R . . C68 C 0.2773(4) 0.1352(3) 0.7362(2) 0.0492(18) Uani 1 1 d . . . H68A H 0.2676 0.1129 0.7121 0.059 Uiso 1 1 calc R . . H68B H 0.3173 0.1208 0.7557 0.059 Uiso 1 1 calc R . . C69 C 0.1985(4) 0.1211(3) 0.8038(2) 0.0485(18) Uani 1 1 d . . . C70 C 0.2601(4) 0.1484(3) 0.8324(2) 0.0430(17) Uani 1 1 d . . . C71 C 0.3365(4) 0.1305(3) 0.8430(2) 0.0422(16) Uani 1 1 d . . . H71 H 0.3504 0.0995 0.8342 0.051 Uiso 1 1 calc R . . C72 C 0.3931(4) 0.1578(3) 0.8667(2) 0.0427(17) Uani 1 1 d . . . C73 C 0.3706(4) 0.2039(3) 0.8793(2) 0.0472(18) Uani 1 1 d . . . H73 H 0.4071 0.2225 0.8955 0.057 Uiso 1 1 calc R . . C74 C 0.2955(4) 0.2226(3) 0.8684(2) 0.0499(18) Uani 1 1 d . . . H74 H 0.2816 0.2538 0.8767 0.060 Uiso 1 1 calc R . . C75 C 0.2405(4) 0.1942(3) 0.8447(2) 0.0497(18) Uani 1 1 d . . . H75 H 0.1898 0.2068 0.8372 0.060 Uiso 1 1 calc R . . C76 C 0.2088(4) 0.0663(3) 0.8006(2) 0.0498(18) Uani 1 1 d . . . C77 C 0.1885(5) 0.0425(3) 0.7622(2) 0.055(2) Uani 1 1 d . . . H77 H 0.1732 0.0605 0.7377 0.066 Uiso 1 1 calc R . . C78 C 0.1899(5) -0.0069(3) 0.7586(3) 0.061(2) Uani 1 1 d . . . H78 H 0.1736 -0.0212 0.7323 0.073 Uiso 1 1 calc R . . C79 C 0.2154(5) -0.0358(3) 0.7937(3) 0.059(2) Uani 1 1 d . . . C80 C 0.2364(5) -0.0112(3) 0.8329(2) 0.058(2) Uani 1 1 d . . . H80 H 0.2532 -0.0288 0.8574 0.070 Uiso 1 1 calc R . . C81 C 0.2324(5) 0.0378(3) 0.8357(2) 0.0496(18) Uani 1 1 d . . . H81 H 0.2461 0.0526 0.8622 0.060 Uiso 1 1 calc R . . C82 C 0.2174(6) -0.0912(3) 0.7906(3) 0.069(2) Uani 1 1 d . . . C83 C 0.1940(12) -0.1092(4) 0.7473(5) 0.147(6) Uani 1 1 d . . . H83A H 0.1412 -0.0968 0.7395 0.221 Uiso 1 1 calc R . . H83B H 0.1919 -0.1438 0.7479 0.221 Uiso 1 1 calc R . . H83C H 0.2335 -0.0990 0.7258 0.221 Uiso 1 1 calc R . . C84 C 0.2958(9) -0.1094(4) 0.8058(7) 0.156(7) Uani 1 1 d . . . H84A H 0.3069 -0.0972 0.8348 0.235 Uiso 1 1 calc R . . H84B H 0.3380 -0.0992 0.7859 0.235 Uiso 1 1 calc R . . H84C H 0.2943 -0.1440 0.8067 0.235 Uiso 1 1 calc R . . C85 C 0.1482(8) -0.1115(4) 0.8193(5) 0.117(4) Uani 1 1 d . . . H85A H 0.1568 -0.1023 0.8494 0.176 Uiso 1 1 calc R . . H85B H 0.1477 -0.1460 0.8171 0.176 Uiso 1 1 calc R . . H85C H 0.0969 -0.0989 0.8092 0.176 Uiso 1 1 calc R . . C86 C 0.1102(4) 0.1296(3) 0.8202(2) 0.0495(18) Uani 1 1 d . . . C87 C 0.0468(5) 0.1341(3) 0.7906(3) 0.066(2) Uani 1 1 d . . . H87 H 0.0567 0.1324 0.7604 0.079 Uiso 1 1 calc R . . C88 C -0.0316(5) 0.1413(4) 0.8061(3) 0.076(3) Uani 1 1 d . . . H88 H -0.0741 0.1431 0.7859 0.092 Uiso 1 1 calc R . . C89 C -0.0497(5) 0.1459(3) 0.8513(3) 0.060(2) Uani 1 1 d . . . C90 C 0.0145(4) 0.1396(3) 0.8802(2) 0.0511(18) Uani 1 1 d . . . H90 H 0.0052 0.1413 0.9104 0.061 Uiso 1 1 calc R . . C91 C 0.0937(4) 0.1308(3) 0.8645(2) 0.0466(17) Uani 1 1 d . . . H91 H 0.1358 0.1256 0.8846 0.056 Uiso 1 1 calc R . . C92 C -0.1382(5) 0.1555(3) 0.8660(3) 0.065(2) Uani 1 1 d . . . C93 C -0.1699(5) 0.2003(4) 0.8419(3) 0.077(3) Uani 1 1 d . . . H93A H -0.1671 0.1951 0.8107 0.116 Uiso 1 1 calc R . . H93B H -0.1368 0.2276 0.8497 0.116 Uiso 1 1 calc R . . H93C H -0.2254 0.2063 0.8504 0.116 Uiso 1 1 calc R . . C94 C -0.1912(6) 0.1114(4) 0.8552(4) 0.093(3) Uani 1 1 d . . . H94A H -0.1878 0.1046 0.8242 0.140 Uiso 1 1 calc R . . H94B H -0.2469 0.1179 0.8630 0.140 Uiso 1 1 calc R . . H94C H -0.1720 0.0841 0.8716 0.140 Uiso 1 1 calc R . . C95 C -0.1427(5) 0.1657(4) 0.9152(3) 0.075(3) Uani 1 1 d . . . H95A H -0.1984 0.1714 0.9235 0.112 Uiso 1 1 calc R . . H95B H -0.1105 0.1936 0.9220 0.112 Uiso 1 1 calc R . . H95C H -0.1220 0.1385 0.9312 0.112 Uiso 1 1 calc R . . C96 C 0.4879(4) 0.0861(3) 0.8824(2) 0.0451(17) Uani 1 1 d . . . C97 C 0.5539(4) 0.0598(3) 0.8676(2) 0.0475(18) Uani 1 1 d . . . H97 H 0.5935 0.0744 0.8501 0.057 Uiso 1 1 calc R . . C98 C 0.5615(5) 0.0113(3) 0.8789(2) 0.0527(19) Uani 1 1 d . . . H98 H 0.6054 -0.0061 0.8677 0.063 Uiso 1 1 calc R . . C99 C 0.5053(4) -0.0124(3) 0.9064(2) 0.0492(18) Uani 1 1 d . . . C100 C 0.4404(5) 0.0161(3) 0.9213(2) 0.0512(19) Uani 1 1 d . . . H100 H 0.4016 0.0023 0.9398 0.061 Uiso 1 1 calc R . . C101 C 0.4317(4) 0.0635(3) 0.9098(2) 0.0470(18) Uani 1 1 d . . . H101 H 0.3874 0.0808 0.9205 0.056 Uiso 1 1 calc R . . C102 C 0.5135(5) -0.0644(3) 0.9209(2) 0.056(2) Uani 1 1 d . . . C103 C 0.5841(6) -0.0906(3) 0.8996(3) 0.074(2) Uani 1 1 d . . . H10A H 0.5855 -0.1233 0.9100 0.111 Uiso 1 1 calc R . . H10B H 0.6343 -0.0748 0.9071 0.111 Uiso 1 1 calc R . . H10C H 0.5772 -0.0906 0.8682 0.111 Uiso 1 1 calc R . . C104 C 0.5254(6) -0.0649(3) 0.9705(3) 0.074(3) Uani 1 1 d . . . H10D H 0.5308 -0.0975 0.9805 0.110 Uiso 1 1 calc R . . H10E H 0.4791 -0.0502 0.9845 0.110 Uiso 1 1 calc R . . H10F H 0.5739 -0.0472 0.9779 0.110 Uiso 1 1 calc R . . C105 C 0.4345(5) -0.0916(3) 0.9091(3) 0.065(2) Uani 1 1 d . . . H10G H 0.4394 -0.1246 0.9181 0.098 Uiso 1 1 calc R . . H10H H 0.4258 -0.0901 0.8778 0.098 Uiso 1 1 calc R . . H10I H 0.3891 -0.0770 0.9240 0.098 Uiso 1 1 calc R . . C106 C 0.5281(5) 0.1674(3) 0.9073(2) 0.0509(18) Uani 1 1 d . . . C107 C 0.6024(4) 0.1893(3) 0.8997(3) 0.0542(19) Uani 1 1 d . . . H107 H 0.6259 0.1882 0.8718 0.065 Uiso 1 1 calc R . . C108 C 0.6427(5) 0.2133(3) 0.9346(3) 0.062(2) Uani 1 1 d . . . H108 H 0.6922 0.2284 0.9290 0.074 Uiso 1 1 calc R . . C109 C 0.6113(5) 0.2152(3) 0.9764(3) 0.058(2) Uani 1 1 d . . . C110 C 0.5372(6) 0.1926(3) 0.9837(3) 0.061(2) Uani 1 1 d . . . H110 H 0.5146 0.1933 1.0118 0.073 Uiso 1 1 calc R . . C111 C 0.4963(5) 0.1692(3) 0.9507(2) 0.0549(19) Uani 1 1 d . . . H111 H 0.4469 0.1542 0.9568 0.066 Uiso 1 1 calc R . . C112 C 0.6577(6) 0.2387(3) 1.0148(3) 0.076(3) Uani 1 1 d . . . C113 C 0.7330(7) 0.2649(4) 1.0006(4) 0.108(4) Uani 1 1 d . . . H11A H 0.7685 0.2432 0.9852 0.161 Uiso 1 1 calc R . . H11B H 0.7606 0.2774 1.0261 0.161 Uiso 1 1 calc R . . H11C H 0.7182 0.2911 0.9815 0.161 Uiso 1 1 calc R . . C114 C 0.6842(13) 0.1983(4) 1.0464(5) 0.189(10) Uani 1 1 d . . . H11D H 0.6370 0.1807 1.0560 0.284 Uiso 1 1 calc R . . H11E H 0.7113 0.2120 1.0714 0.284 Uiso 1 1 calc R . . H11F H 0.7208 0.1768 1.0314 0.284 Uiso 1 1 calc R . . C115 C 0.6037(7) 0.2750(3) 1.0380(3) 0.086(3) Uani 1 1 d . . . H11G H 0.5545 0.2595 1.0476 0.129 Uiso 1 1 calc R . . H11H H 0.5902 0.3006 1.0180 0.129 Uiso 1 1 calc R . . H11I H 0.6321 0.2880 1.0630 0.129 Uiso 1 1 calc R . . C401 C 0.0408(13) 0.2744(7) 0.8226(9) 0.125(8) Uani 0.60 1 d P . . H40A H 0.0369 0.2424 0.8344 0.188 Uiso 0.60 1 calc PR . . H40B H 0.0016 0.2948 0.8368 0.188 Uiso 0.60 1 calc PR . . H40C H 0.0948 0.2868 0.8276 0.188 Uiso 0.60 1 calc PR . . C402 C 0.026(2) 0.2733(12) 0.7794(9) 0.192(16) Uani 0.60 1 d P . . H40D H -0.0252 0.2560 0.7759 0.230 Uiso 0.60 1 calc PR . . H40E H 0.0679 0.2531 0.7666 0.230 Uiso 0.60 1 calc PR . . C403 C 0.021(2) 0.3129(16) 0.7532(11) 0.23(2) Uani 0.60 1 d P . . H40F H -0.0188 0.3350 0.7659 0.277 Uiso 0.60 1 calc PR . . H40G H 0.0002 0.3032 0.7245 0.277 Uiso 0.60 1 calc PR . . C404 C 0.1022(13) 0.3394(8) 0.7471(9) 0.124(8) Uani 0.60 1 d P . . H40H H 0.1197 0.3507 0.7759 0.149 Uiso 0.60 1 calc PR . . H40I H 0.1422 0.3159 0.7374 0.149 Uiso 0.60 1 calc PR . . C405 C 0.1057(16) 0.3800(13) 0.7169(7) 0.133(11) Uani 0.60 1 d P . . H40J H 0.0876 0.3688 0.6883 0.160 Uiso 0.60 1 calc PR . . H40K H 0.0662 0.4037 0.7269 0.160 Uiso 0.60 1 calc PR . . C406 C 0.176(2) 0.4022(7) 0.7114(7) 0.128(10) Uani 0.60 1 d P . . H40L H 0.2130 0.3768 0.7027 0.154 Uiso 0.60 1 calc PR . . H40M H 0.1919 0.4114 0.7410 0.154 Uiso 0.60 1 calc PR . . C407 C 0.2042(15) 0.4515(9) 0.6787(5) 0.138(11) Uani 0.60 1 d P . . H40N H 0.2602 0.4595 0.6844 0.206 Uiso 0.60 1 calc PR . . H40O H 0.1701 0.4786 0.6856 0.206 Uiso 0.60 1 calc PR . . H40P H 0.1979 0.4433 0.6481 0.206 Uiso 0.60 1 calc PR . . C408 C 0.133(9) -0.1325(19) 0.596(2) 0.75(15) Uani 0.60 1 d P . . H40Q H 0.0831 -0.1507 0.5942 1.132 Uiso 0.60 1 calc PR . . H40R H 0.1499 -0.1238 0.5666 1.132 Uiso 0.60 1 calc PR . . H40S H 0.1239 -0.1039 0.6129 1.132 Uiso 0.60 1 calc PR . . C409 C 0.214(3) -0.1697(9) 0.6223(12) 0.168(14) Uani 0.60 1 d P . . H40T H 0.1917 -0.1787 0.6509 0.202 Uiso 0.60 1 calc PR . . H40U H 0.2160 -0.1992 0.6052 0.202 Uiso 0.60 1 calc PR . . C410 C 0.294(3) -0.1572(9) 0.6300(10) 0.150(17) Uani 0.60 1 d P . . O410 O 0.3092(18) -0.1293(14) 0.6076(15) 0.255(14) Uani 0.60 1 d P . . C411 C 0.3553(17) -0.1831(7) 0.6567(7) 0.105(6) Uani 0.60 1 d P . . H41A H 0.3324 -0.1890 0.6857 0.127 Uiso 0.60 1 calc PR . . H41B H 0.3651 -0.2142 0.6432 0.127 Uiso 0.60 1 calc PR . . C412 C 0.4221(17) -0.1625(9) 0.6615(8) 0.129(8) Uani 0.60 1 d P . . H41C H 0.4580 -0.1825 0.6785 0.194 Uiso 0.60 1 calc PR . . H41D H 0.4140 -0.1324 0.6765 0.194 Uiso 0.60 1 calc PR . . H41E H 0.4459 -0.1565 0.6330 0.194 Uiso 0.60 1 calc PR . . C501 C 0.487(3) 0.048(2) 0.6173(18) 0.190(19) Uiso 0.50 1 d P . . C502 C 0.479(4) 0.077(3) 0.608(2) 0.20(2) Uiso 0.50 1 d P . . C503 C 0.461(4) 0.111(2) 0.589(2) 0.22(2) Uiso 0.50 1 d P . . C504 C 0.436(5) 0.161(3) 0.594(2) 0.30(3) Uiso 0.50 1 d P . . C505 C 0.412(2) 0.2013(12) 0.5536(12) 0.150(11) Uiso 0.50 1 d P . . C506 C 0.415(4) 0.252(2) 0.5345(19) 0.24(2) Uiso 0.50 1 d P . . C507 C 0.380(4) 0.2963(19) 0.493(2) 0.23(2) Uiso 0.50 1 d P . . C508 C 0.342(3) 0.3225(16) 0.4559(17) 0.191(16) Uiso 0.50 1 d P . . C509 C 0.471(2) 0.1032(11) 0.6429(12) 0.136(10) Uiso 0.50 1 d P . . C510 C 0.543(3) 0.0871(17) 0.5828(16) 0.197(16) Uiso 0.50 1 d P . . C511 C 0.619(2) 0.1149(11) 0.5846(11) 0.137(10) Uiso 0.50 1 d P . . C512 C 0.6685(19) 0.1251(10) 0.5498(10) 0.123(8) Uiso 0.50 1 d P . . C513 C 0.732(2) 0.1492(11) 0.5546(11) 0.138(10) Uiso 0.50 1 d P . . C514 C 0.785(3) 0.1646(14) 0.5215(14) 0.168(13) Uiso 0.50 1 d P . . C530 C -0.010(2) -0.1206(13) 0.5877(13) 0.145(11) Uiso 0.50 1 d P . . C531 C 0.038(2) -0.0793(13) 0.5815(12) 0.150(11) Uiso 0.50 1 d P . . C532 C 0.0457(12) -0.0625(7) 0.5378(7) 0.076(5) Uiso 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.060(3) 0.071(4) 0.057(3) 0.003(3) 0.003(3) 0.010(3) O2 0.089(4) 0.087(4) 0.047(3) 0.000(3) -0.023(3) 0.014(3) O3A 0.33(2) 0.120(8) 0.045(5) -0.001(5) -0.024(9) 0.125(12) C9A 0.114(13) 0.18(2) 0.109(14) -0.011(13) -0.034(11) 0.047(14) O3B 0.12(2) 0.083(17) 0.069(17) -0.003(13) 0.023(16) -0.062(17) C9B 0.15(4) 0.06(2) 0.08(3) 0.013(18) 0.03(3) -0.05(3) O4 0.040(3) 0.069(3) 0.036(3) -0.001(2) 0.003(2) -0.005(2) O5 0.067(3) 0.065(3) 0.045(3) 0.006(2) 0.010(3) -0.002(3) C1 0.061(5) 0.063(5) 0.032(4) -0.003(3) 0.010(4) 0.005(4) C2 0.046(4) 0.052(4) 0.055(5) 0.008(4) 0.002(4) 0.003(4) C3 0.054(5) 0.069(5) 0.039(4) 0.003(4) -0.006(4) 0.000(4) C4 0.048(4) 0.071(5) 0.039(4) -0.003(4) 0.004(4) -0.006(4) C5 0.059(5) 0.064(5) 0.039(4) -0.002(4) 0.006(4) 0.004(4) C6 0.095(8) 0.096(7) 0.105(8) 0.008(6) 0.031(7) 0.036(6) C7 0.131(9) 0.104(8) 0.056(6) 0.008(6) -0.022(6) 0.022(7) C8 0.142(10) 0.064(6) 0.063(6) 0.009(5) 0.013(7) 0.018(6) O11 0.091(4) 0.068(4) 0.067(4) 0.010(3) 0.010(3) 0.008(3) O12 0.078(4) 0.088(4) 0.066(4) 0.015(3) 0.019(3) 0.002(4) O13 0.056(3) 0.073(3) 0.047(3) 0.002(3) -0.004(3) 0.000(3) O14 0.051(3) 0.075(3) 0.039(3) -0.009(2) -0.002(2) 0.001(3) O15 0.046(3) 0.069(3) 0.045(3) -0.005(2) -0.006(2) 0.001(2) C11 0.059(5) 0.067(5) 0.045(4) -0.006(4) -0.010(4) 0.002(4) C12 0.071(6) 0.056(5) 0.047(5) 0.004(4) -0.007(4) 0.007(4) C13 0.071(6) 0.071(5) 0.041(4) 0.007(4) 0.002(4) -0.013(5) C14 0.058(5) 0.067(5) 0.036(4) 0.002(3) 0.003(4) 0.001(4) C15 0.048(4) 0.081(6) 0.036(4) -0.001(4) -0.005(3) 0.000(4) C16 0.137(10) 0.081(6) 0.083(7) 0.034(6) 0.020(7) 0.025(7) C17 0.099(9) 0.094(7) 0.111(9) 0.001(6) 0.047(7) -0.028(6) C18 0.057(5) 0.072(5) 0.043(5) -0.003(4) -0.005(4) -0.003(4) C19 0.055(5) 0.061(5) 0.062(5) 0.005(4) -0.001(4) 0.001(4) O21 0.071(4) 0.081(4) 0.051(3) 0.013(3) 0.005(3) -0.008(3) O22 0.052(3) 0.109(5) 0.063(4) 0.012(3) 0.008(3) -0.015(3) O23 0.074(4) 0.071(4) 0.068(4) 0.006(3) -0.005(3) -0.010(3) O24 0.049(3) 0.073(3) 0.048(3) -0.003(3) 0.000(2) -0.006(3) O25 0.049(3) 0.075(3) 0.047(3) 0.005(3) -0.002(3) -0.011(3) C21 0.058(5) 0.064(5) 0.049(5) -0.005(4) -0.006(4) -0.008(4) C22 0.052(5) 0.068(5) 0.051(5) 0.000(4) 0.002(4) -0.007(4) C23 0.049(5) 0.070(5) 0.057(5) 0.006(4) 0.003(4) -0.011(4) C24 0.051(5) 0.063(5) 0.048(4) -0.010(4) 0.001(4) -0.010(4) C25 0.052(5) 0.065(5) 0.051(5) -0.004(4) -0.005(4) -0.013(4) C26 0.084(7) 0.158(10) 0.059(6) 0.021(6) -0.024(5) -0.029(7) C27 0.057(6) 0.131(9) 0.108(9) 0.035(7) 0.005(6) -0.030(6) C28 0.053(5) 0.065(5) 0.059(5) -0.003(4) -0.001(4) -0.006(4) C29 0.083(6) 0.066(5) 0.082(7) 0.017(5) -0.019(6) -0.012(5) O31 0.061(3) 0.067(3) 0.051(3) -0.013(3) 0.015(3) -0.008(3) O32 0.045(3) 0.089(4) 0.078(4) -0.026(3) 0.011(3) -0.015(3) O33A 0.074(5) 0.064(5) 0.049(4) 0.005(4) 0.000(4) -0.006(4) C39A 0.094(9) 0.056(7) 0.061(7) -0.009(5) 0.009(7) -0.002(6) O33B 0.10(2) 0.12(2) 0.065(17) -0.026(16) 0.044(16) -0.010(19) C39B 0.16(4) 0.08(2) 0.05(2) 0.04(2) 0.04(3) 0.01(3) O34 0.052(3) 0.066(3) 0.043(3) -0.007(2) 0.001(3) -0.004(3) O35 0.054(3) 0.063(3) 0.043(3) 0.001(2) 0.000(2) -0.009(2) C31 0.048(4) 0.055(4) 0.052(5) -0.007(4) 0.003(4) -0.003(4) C32 0.059(5) 0.065(5) 0.044(4) -0.006(4) 0.009(4) 0.003(4) C33 0.044(4) 0.068(5) 0.052(5) -0.005(4) 0.004(4) 0.002(4) C34 0.047(4) 0.063(5) 0.042(4) -0.008(4) -0.003(4) 0.005(4) C35 0.055(5) 0.059(4) 0.044(4) -0.006(4) 0.005(4) -0.004(4) C36 0.071(6) 0.073(5) 0.063(5) -0.014(4) 0.014(5) 0.002(5) C37 0.093(7) 0.111(8) 0.055(5) -0.013(5) 0.006(5) -0.055(6) C38 0.064(5) 0.081(6) 0.047(5) -0.007(4) 0.012(4) -0.020(5) O41 0.043(3) 0.099(4) 0.057(3) -0.006(3) -0.004(3) 0.011(3) O42 0.047(3) 0.077(3) 0.043(3) -0.006(3) 0.003(2) -0.011(3) O43 0.066(4) 0.124(5) 0.070(4) -0.015(4) 0.003(3) -0.031(4) O44 0.059(3) 0.068(3) 0.036(3) -0.005(2) -0.003(2) 0.003(3) O45 0.055(3) 0.066(3) 0.047(3) -0.002(2) 0.005(3) 0.002(3) C41 0.054(5) 0.066(5) 0.040(4) -0.001(4) -0.003(4) 0.006(4) C42 0.056(5) 0.076(5) 0.036(4) -0.004(4) 0.001(4) 0.010(4) C43 0.050(4) 0.068(5) 0.036(4) -0.007(3) -0.002(3) -0.008(4) C44 0.042(4) 0.073(5) 0.033(4) -0.007(4) -0.003(3) 0.006(4) C45 0.049(4) 0.072(5) 0.042(4) -0.012(4) 0.002(4) -0.003(4) C46 0.049(6) 0.216(15) 0.155(12) 0.072(12) 0.016(7) 0.039(8) C47 0.055(5) 0.083(6) 0.056(5) 0.002(4) 0.000(4) -0.012(4) C48 0.047(5) 0.065(5) 0.066(5) -0.012(4) 0.006(4) -0.014(4) C49 0.070(7) 0.163(11) 0.101(9) 0.010(8) 0.008(6) -0.051(7) O51 0.055(3) 0.099(4) 0.068(4) 0.003(3) 0.021(3) -0.009(3) O52 0.070(4) 0.078(4) 0.077(4) 0.019(3) 0.023(3) -0.004(3) O53 0.047(3) 0.063(3) 0.034(3) 0.005(2) 0.007(2) 0.001(2) O54 0.041(3) 0.068(3) 0.046(3) -0.006(3) -0.002(2) 0.000(3) O55 0.039(3) 0.066(3) 0.041(3) -0.007(2) 0.001(2) -0.002(2) C51 0.044(4) 0.062(5) 0.048(4) -0.014(4) 0.004(4) -0.005(4) C52 0.059(5) 0.064(5) 0.054(5) 0.001(4) 0.017(4) -0.007(4) C53 0.058(5) 0.063(5) 0.051(5) 0.010(4) 0.015(4) -0.005(4) C54 0.043(4) 0.057(4) 0.056(5) -0.005(4) 0.007(4) -0.005(4) C55 0.040(4) 0.059(4) 0.040(4) 0.000(3) 0.009(3) 0.000(3) C56 0.079(7) 0.089(7) 0.112(9) 0.027(6) 0.037(6) -0.010(6) C57 0.085(7) 0.099(7) 0.074(7) 0.036(6) 0.006(6) 0.026(6) C58 0.055(5) 0.053(4) 0.047(4) -0.003(4) 0.004(4) 0.001(4) C59 0.038(4) 0.075(5) 0.029(4) -0.008(3) 0.003(3) -0.002(4) O61 0.072(4) 0.069(3) 0.053(3) 0.008(3) -0.008(3) 0.010(3) O62 0.072(3) 0.061(3) 0.049(3) -0.001(3) -0.004(3) -0.008(3) O63 0.043(3) 0.069(3) 0.037(3) 0.006(2) 0.002(2) 0.004(2) O64 0.047(3) 0.068(3) 0.039(3) -0.005(2) 0.005(2) 0.001(2) O65 0.052(3) 0.069(3) 0.032(2) 0.000(2) 0.003(2) 0.000(3) C61 0.051(4) 0.057(4) 0.043(4) -0.002(4) 0.001(4) -0.003(4) C62 0.052(4) 0.062(5) 0.043(4) -0.005(4) 0.000(4) -0.004(4) C63 0.065(5) 0.062(5) 0.036(4) 0.006(3) 0.003(4) 0.010(4) C64 0.044(4) 0.065(5) 0.039(4) -0.006(4) 0.004(3) 0.002(4) C65 0.043(4) 0.059(4) 0.041(4) 0.000(3) -0.002(3) 0.003(3) C66 0.099(7) 0.061(5) 0.067(6) 0.001(5) -0.002(5) -0.017(5) C67 0.077(6) 0.098(6) 0.063(6) 0.037(5) -0.021(5) -0.011(5) C68 0.049(4) 0.058(4) 0.041(4) 0.000(3) 0.007(3) 0.010(4) C69 0.044(4) 0.072(5) 0.029(4) 0.003(3) -0.002(3) 0.002(4) C70 0.042(4) 0.055(4) 0.032(4) 0.000(3) 0.005(3) 0.001(3) C71 0.040(4) 0.055(4) 0.032(3) 0.002(3) 0.004(3) 0.003(3) C72 0.039(4) 0.062(5) 0.027(3) 0.001(3) 0.004(3) 0.000(3) C73 0.048(5) 0.061(5) 0.033(4) -0.003(3) -0.001(3) 0.006(4) C74 0.048(4) 0.056(4) 0.046(4) -0.004(3) 0.008(4) 0.005(4) C75 0.035(4) 0.064(5) 0.050(4) 0.006(4) 0.002(4) 0.004(4) C76 0.043(4) 0.070(5) 0.037(4) 0.002(4) 0.004(3) -0.005(4) C77 0.055(5) 0.070(5) 0.039(4) 0.003(4) 0.001(4) 0.000(4) C78 0.068(5) 0.069(6) 0.044(4) 0.001(4) -0.009(4) -0.008(4) C79 0.063(5) 0.070(5) 0.045(5) -0.002(4) 0.005(4) 0.000(4) C80 0.063(5) 0.074(6) 0.037(4) 0.003(4) -0.005(4) -0.004(4) C81 0.053(5) 0.061(5) 0.035(4) -0.001(3) -0.003(3) -0.003(4) C82 0.089(7) 0.067(5) 0.053(5) -0.008(4) -0.003(5) -0.004(5) C83 0.241(19) 0.076(7) 0.123(11) -0.019(7) -0.040(12) -0.015(9) C84 0.126(11) 0.073(7) 0.27(2) -0.048(10) -0.054(13) 0.020(7) C85 0.116(10) 0.091(7) 0.145(11) -0.006(8) -0.002(9) -0.011(7) C86 0.041(4) 0.067(5) 0.041(4) -0.005(3) 0.000(4) 0.001(4) C87 0.041(4) 0.119(7) 0.037(4) -0.003(4) -0.002(4) 0.003(5) C88 0.042(5) 0.139(8) 0.048(5) -0.005(5) -0.009(4) 0.006(5) C89 0.036(4) 0.087(6) 0.055(5) 0.002(4) 0.001(4) -0.004(4) C90 0.045(4) 0.068(5) 0.041(4) 0.001(4) -0.004(4) -0.004(4) C91 0.036(4) 0.066(5) 0.037(4) 0.002(3) -0.007(3) -0.002(3) C92 0.048(5) 0.094(6) 0.055(5) 0.004(5) -0.001(4) 0.006(4) C93 0.051(5) 0.120(8) 0.060(5) 0.011(5) 0.007(4) 0.017(5) C94 0.044(5) 0.136(9) 0.100(8) -0.018(7) 0.000(5) -0.010(6) C95 0.055(5) 0.114(7) 0.056(5) 0.004(5) 0.010(4) 0.017(5) C96 0.044(4) 0.053(4) 0.038(4) -0.004(3) -0.006(3) 0.003(3) C97 0.045(4) 0.062(5) 0.035(4) 0.004(3) -0.001(3) 0.006(4) C98 0.048(4) 0.067(5) 0.043(4) -0.012(4) -0.004(4) 0.006(4) C99 0.044(4) 0.063(5) 0.040(4) -0.002(4) -0.006(4) 0.000(4) C100 0.045(4) 0.069(5) 0.040(4) 0.008(4) -0.001(3) -0.003(4) C101 0.035(4) 0.066(5) 0.039(4) 0.000(4) 0.006(3) 0.005(3) C102 0.059(5) 0.066(5) 0.045(4) -0.014(4) -0.006(4) 0.012(4) C103 0.071(6) 0.065(5) 0.087(7) -0.003(5) -0.011(5) 0.004(5) C104 0.096(7) 0.065(5) 0.060(5) 0.009(4) -0.020(5) -0.006(5) C105 0.067(5) 0.075(5) 0.053(5) -0.001(4) -0.005(4) 0.001(4) C106 0.049(5) 0.061(4) 0.043(4) -0.002(4) -0.005(4) 0.005(4) C107 0.036(4) 0.069(5) 0.057(5) -0.005(4) -0.006(4) 0.001(4) C108 0.038(4) 0.065(5) 0.083(6) -0.018(5) -0.020(4) 0.004(4) C109 0.063(5) 0.059(5) 0.053(5) -0.008(4) -0.018(4) 0.018(4) C110 0.069(6) 0.069(5) 0.044(4) -0.001(4) -0.015(4) 0.007(5) C111 0.049(4) 0.071(5) 0.045(5) 0.006(4) -0.004(4) 0.005(4) C112 0.089(7) 0.066(5) 0.073(6) -0.016(5) -0.047(6) 0.010(5) C113 0.073(7) 0.130(9) 0.120(9) -0.061(8) -0.023(7) 0.012(7) C114 0.31(2) 0.085(8) 0.176(15) -0.017(8) -0.188(17) -0.005(11) C115 0.111(8) 0.087(6) 0.062(6) -0.024(5) -0.011(6) -0.004(6) C401 0.094(14) 0.102(14) 0.18(3) 0.014(15) 0.027(16) 0.041(12) C402 0.24(4) 0.23(3) 0.11(2) 0.10(2) -0.03(2) 0.07(3) C403 0.20(4) 0.36(5) 0.13(2) -0.10(3) -0.07(2) 0.21(4) C404 0.073(14) 0.139(18) 0.16(2) -0.022(17) -0.034(14) 0.053(13) C405 0.113(18) 0.21(3) 0.071(13) 0.002(17) -0.006(14) 0.11(2) C406 0.22(3) 0.081(13) 0.079(14) -0.038(11) -0.068(19) 0.015(16) C407 0.18(2) 0.19(2) 0.046(9) -0.053(12) -0.048(12) 0.118(19) C408 1.7(4) 0.19(4) 0.35(8) -0.04(5) 0.72(17) -0.10(11) C409 0.23(3) 0.068(14) 0.21(3) -0.008(17) 0.08(3) -0.01(2) C410 0.27(5) 0.063(14) 0.12(2) 0.019(13) 0.07(3) -0.04(2) O410 0.17(2) 0.25(3) 0.35(4) -0.05(3) 0.00(3) 0.01(2) C411 0.16(2) 0.078(12) 0.076(13) 0.007(10) -0.003(14) -0.015(15) C412 0.14(2) 0.131(19) 0.114(18) -0.028(15) 0.034(16) -0.008(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C6 1.365(11) . ? O1 C2 1.425(9) . ? O2 C3 1.440(9) . ? O2 C7 1.441(12) . ? O3A C9A 1.23(2) . ? O3A C8 1.438(17) . ? C9A H9A1 0.9600 . ? C9A H9A2 0.9605 . ? C9A H9A3 0.9594 . ? O3B C8 1.58(3) . ? O3B C9B 1.49(4) . ? C9B H9B1 0.9589 . ? C9B H9B2 0.9614 . ? C9B H9B3 0.9600 . ? O4 C1 1.382(9) . ? O4 C64 1.434(9) . ? O5 C5 1.421(9) . ? O5 C1 1.421(9) . ? C1 C2 1.537(11) . ? C1 H1 0.9800 . ? C2 C3 1.534(11) . ? C2 H2 0.9800 . ? C3 C4 1.495(11) . ? C3 H3 0.9800 . ? C4 O14 1.442(9) . ? C4 C5 1.534(10) . ? C4 H4 0.9800 . ? C5 C8 1.492(12) . ? C5 H5 0.9800 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? O11 C16 1.400(11) . ? O11 C12 1.400(9) . ? O12 C13 1.426(10) . ? O12 C17 1.436(13) . ? O13 C18 1.428(9) . ? O13 C19 1.432(9) . ? O14 C11 1.415(9) . ? O15 C11 1.406(9) . ? O15 C15 1.453(9) . ? C11 C12 1.513(11) . ? C11 H11 0.9800 . ? C12 C13 1.524(12) . ? C12 H12 0.9800 . ? C13 C14 1.513(11) . ? C13 H13 0.9800 . ? C14 O24 1.408(9) . ? C14 C15 1.520(11) . ? C14 H14 0.9800 . ? C15 C18 1.482(11) . ? C15 H15 0.9800 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? O21 C22 1.409(10) . ? O21 C26 1.444(11) . ? O22 C27 1.409(12) . ? O22 C23 1.431(10) . ? O23 C28 1.417(10) . ? O23 C29 1.424(10) . ? O24 C21 1.416(9) . ? O25 C21 1.415(9) . ? O25 C25 1.463(9) . ? C21 C22 1.521(11) . ? C21 H21 0.9800 . ? C22 C23 1.514(11) . ? C22 H22 0.9800 . ? C23 C24 1.503(11) . ? C23 H23 0.9800 . ? C24 O34 1.435(9) . ? C24 C25 1.503(11) . ? C24 H24 0.9800 . ? C25 C28 1.502(11) . ? C25 H25 0.9800 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? O31 C32 1.409(9) . ? O31 C36 1.446(9) . ? O32 C37 1.412(11) . ? O32 C33 1.431(9) . ? O33A C38 1.372(11) . ? O33A C39A 1.404(13) . ? C39A H39A 0.9600 . ? C39A H39B 0.9601 . ? C39A H39C 0.9599 . ? O33B C39B 1.28(5) . ? O33B C38 1.47(3) . ? C39B H39D 0.9609 . ? C39B H39E 0.9601 . ? C39B H39F 0.9601 . ? O34 C31 1.415(9) . ? O35 C31 1.407(9) . ? O35 C35 1.454(9) . ? C31 C32 1.528(11) . ? C31 H31 0.9800 . ? C32 C33 1.522(10) . ? C32 H32 0.9800 . ? C33 C34 1.512(11) . ? C33 H33 0.9800 . ? C34 O44 1.429(9) . ? C34 C35 1.505(11) . ? C34 H34 0.9800 . ? C35 C38 1.509(11) . ? C35 H35 0.9800 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? O41 C46 1.339(12) . ? O41 C42 1.409(10) . ? O42 C47 1.411(9) . ? O42 C43 1.431(9) . ? O43 C48 1.402(9) . ? O43 C49 1.457(12) . ? O44 C41 1.426(9) . ? O45 C45 1.411(9) . ? O45 C41 1.421(9) . ? C41 C42 1.508(11) . ? C41 H41 0.9800 . ? C42 C43 1.519(11) . ? C42 H42 0.9800 . ? C43 C44 1.525(10) . ? C43 H43 0.9800 . ? C44 O54 1.418(9) . ? C44 C45 1.530(10) . ? C44 H44 0.9800 . ? C45 C48 1.507(11) . ? C45 H45 0.9800 . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? O51 C56 1.407(11) . ? O51 C52 1.445(9) . ? O52 C53 1.427(9) . ? O52 C57 1.437(12) . ? O53 C58 1.412(9) . ? O53 C59 1.459(8) . ? O54 C51 1.407(8) . ? O55 C51 1.395(8) . ? O55 C55 1.437(8) . ? C51 C52 1.503(11) . ? C51 H51 0.9800 . ? C52 C53 1.515(12) . ? C52 H52 0.9800 . ? C53 C54 1.536(10) . ? C53 H53 0.9800 . ? C54 O64 1.444(9) . ? C54 C55 1.527(11) . ? C54 H54 0.9800 . ? C55 C58 1.506(10) . ? C55 H55 0.9800 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C58 H58A 0.9700 . ? C58 H58B 0.9700 . ? C59 C96 1.524(11) . ? C59 C106 1.525(10) . ? C59 C72 1.539(10) . ? O61 C63 1.417(9) . ? O61 C67 1.439(10) . ? O62 C66 1.391(10) . ? O62 C62 1.430(9) . ? O63 C68 1.439(8) . ? O63 C69 1.456(8) . ? O64 C61 1.410(9) . ? O65 C61 1.403(9) . ? O65 C65 1.440(8) . ? C61 C62 1.527(10) . ? C61 H61 0.9800 . ? C62 C63 1.508(10) . ? C62 H62 0.9800 . ? C63 C64 1.552(11) . ? C63 H63 0.9800 . ? C64 C65 1.510(10) . ? C64 H64 0.9800 . ? C65 C68 1.495(10) . ? C65 H65 0.9800 . ? C66 H66A 0.9600 . ? C66 H66B 0.9600 . ? C66 H66C 0.9600 . ? C67 H67A 0.9600 . ? C67 H67B 0.9600 . ? C67 H67C 0.9600 . ? C68 H68A 0.9700 . ? C68 H68B 0.9700 . ? C69 C76 1.534(11) . ? C69 C70 1.532(10) . ? C69 C86 1.549(10) . ? C70 C75 1.363(10) . ? C70 C71 1.385(10) . ? C71 C72 1.396(10) . ? C71 H71 0.9300 . ? C72 C73 1.384(10) . ? C73 C74 1.376(10) . ? C73 H73 0.9300 . ? C74 C75 1.397(10) . ? C74 H74 0.9300 . ? C75 H75 0.9300 . ? C76 C77 1.381(10) . ? C76 C81 1.380(10) . ? C77 C78 1.374(11) . ? C77 H77 0.9300 . ? C78 C79 1.398(11) . ? C78 H78 0.9300 . ? C79 C80 1.414(11) . ? C79 C82 1.541(12) . ? C80 C81 1.366(11) . ? C80 H80 0.9300 . ? C81 H81 0.9300 . ? C82 C83 1.459(15) . ? C82 C84 1.456(16) . ? C82 C85 1.534(16) . ? C83 H83A 0.9600 . ? C83 H83B 0.9600 . ? C83 H83C 0.9600 . ? C84 H84A 0.9600 . ? C84 H84B 0.9600 . ? C84 H84C 0.9600 . ? C85 H85A 0.9600 . ? C85 H85B 0.9600 . ? C85 H85C 0.9600 . ? C86 C91 1.373(10) . ? C86 C87 1.378(10) . ? C87 C88 1.381(11) . ? C87 H87 0.9300 . ? C88 C89 1.408(11) . ? C88 H88 0.9300 . ? C89 C90 1.381(11) . ? C89 C92 1.540(11) . ? C90 C91 1.403(10) . ? C90 H90 0.9300 . ? C91 H91 0.9300 . ? C92 C95 1.519(12) . ? C92 C93 1.532(13) . ? C92 C94 1.537(13) . ? C93 H93A 0.9600 . ? C93 H93B 0.9600 . ? C93 H93C 0.9600 . ? C94 H94A 0.9600 . ? C94 H94B 0.9600 . ? C94 H94C 0.9600 . ? C95 H95A 0.9600 . ? C95 H95B 0.9600 . ? C95 H95C 0.9600 . ? C96 C97 1.381(10) . ? C96 C101 1.390(10) . ? C97 C98 1.396(11) . ? C97 H97 0.9300 . ? C98 C99 1.406(11) . ? C98 H98 0.9300 . ? C99 C100 1.400(11) . ? C99 C102 1.514(11) . ? C100 C101 1.368(10) . ? C100 H100 0.9300 . ? C101 H101 0.9300 . ? C102 C104 1.518(11) . ? C102 C103 1.512(12) . ? C102 C105 1.540(12) . ? C103 H10A 0.9600 . ? C103 H10B 0.9600 . ? C103 H10C 0.9600 . ? C104 H10D 0.9600 . ? C104 H10E 0.9600 . ? C104 H10F 0.9600 . ? C105 H10G 0.9600 . ? C105 H10H 0.9600 . ? C105 H10I 0.9600 . ? C106 C107 1.378(11) . ? C106 C111 1.416(11) . ? C107 C108 1.415(11) . ? C107 H107 0.9300 . ? C108 C109 1.367(12) . ? C108 H108 0.9300 . ? C109 C110 1.384(12) . ? C109 C112 1.537(11) . ? C110 C111 1.369(11) . ? C110 H110 0.9300 . ? C111 H111 0.9300 . ? C112 C113 1.494(16) . ? C112 C115 1.515(14) . ? C112 C114 1.539(15) . ? C113 H11A 0.9600 . ? C113 H11B 0.9600 . ? C113 H11C 0.9600 . ? C114 H11D 0.9600 . ? C114 H11E 0.9600 . ? C114 H11F 0.9600 . ? C115 H11G 0.9600 . ? C115 H11H 0.9600 . ? C115 H11I 0.9600 . ? C401 C402 1.33(3) . ? C401 H40A 0.9600 . ? C401 H40B 0.9600 . ? C401 H40C 0.9600 . ? C402 C403 1.36(5) . ? C402 H40D 0.9700 . ? C402 H40E 0.9700 . ? C403 C404 1.54(5) . ? C403 H40F 0.9700 . ? C403 H40G 0.9700 . ? C404 C405 1.45(3) . ? C404 H40H 0.9700 . ? C404 H40I 0.9700 . ? C405 C406 1.31(3) . ? C405 H40J 0.9700 . ? C405 H40K 0.9700 . ? C406 C407 1.75(3) . ? C406 H40L 0.9700 . ? C406 H40M 0.9700 . ? C407 H40N 0.9600 . ? C407 H40O 0.9600 . ? C407 H40P 0.9600 . ? C408 C409 1.86(15) . ? C408 H40Q 0.9600 . ? C408 H40R 0.9600 . ? C408 H40S 0.9600 . ? C409 C410 1.38(5) . ? C409 H40T 0.9700 . ? C409 H40U 0.9700 . ? C410 O410 1.06(4) . ? C410 C411 1.48(5) . ? C411 C412 1.24(3) . ? C411 H41A 0.9700 . ? C411 H41B 0.9700 . ? C412 H41C 0.9600 . ? C412 H41D 0.9600 . ? C412 H41E 0.9600 . ? C501 C502 0.88(7) . ? C501 C510 1.77(8) . ? C501 C509 1.74(6) . ? C501 C503 2.00(8) . ? C502 C503 1.14(7) . ? C502 C509 1.29(6) . ? C502 C510 1.33(7) . ? C503 C504 1.46(7) . ? C503 C510 1.52(7) . ? C503 C509 1.66(7) . ? C504 C505 1.70(8) . ? C505 C506 1.52(6) . ? C506 C507 1.85(7) . ? C507 C508 1.48(7) . ? C508 C514 1.21(5) 3_456 ? C510 C511 1.46(5) . ? C511 C512 1.36(4) . ? C512 C513 1.24(4) . ? C513 C514 1.40(5) . ? C514 C508 1.21(5) 3_556 ? C530 C531 1.40(5) . ? C531 C532 1.41(4) . ? 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 C6 O1 C2 115.2(7) . . ? C3 O2 C7 112.5(7) . . ? C9A O3A C8 118.0(13) . . ? O3A C9A H9A1 109.5 . . ? O3A C9A H9A2 109.4 . . ? H9A1 C9A H9A2 109.4 . . ? O3A C9A H9A3 109.5 . . ? H9A1 C9A H9A3 109.5 . . ? H9A2 C9A H9A3 109.5 . . ? C8 O3B C9B 109(3) . . ? O3B C9B H9B1 109.6 . . ? O3B C9B H9B2 109.4 . . ? H9B1 C9B H9B2 109.4 . . ? O3B C9B H9B3 109.5 . . ? H9B1 C9B H9B3 109.6 . . ? H9B2 C9B H9B3 109.4 . . ? C1 O4 C64 119.4(5) . . ? C5 O5 C1 112.9(5) . . ? O4 C1 O5 112.7(6) . . ? O4 C1 C2 110.2(6) . . ? O5 C1 C2 108.0(6) . . ? O4 C1 H1 108.6 . . ? O5 C1 H1 108.6 . . ? C2 C1 H1 108.6 . . ? O1 C2 C3 106.8(6) . . ? O1 C2 C1 111.9(6) . . ? C3 C2 C1 108.0(6) . . ? O1 C2 H2 110.0 . . ? C3 C2 H2 110.0 . . ? C1 C2 H2 110.0 . . ? O2 C3 C4 105.8(6) . . ? O2 C3 C2 109.6(6) . . ? C4 C3 C2 111.0(6) . . ? O2 C3 H3 110.1 . . ? C4 C3 H3 110.1 . . ? C2 C3 H3 110.1 . . ? O14 C4 C3 109.5(6) . . ? O14 C4 C5 105.1(6) . . ? C3 C4 C5 113.8(6) . . ? O14 C4 H4 109.4 . . ? C3 C4 H4 109.4 . . ? C5 C4 H4 109.4 . . ? O5 C5 C8 108.0(7) . . ? O5 C5 C4 112.0(6) . . ? C8 C5 C4 111.9(7) . . ? O5 C5 H5 108.3 . . ? C8 C5 H5 108.3 . . ? C4 C5 H5 108.3 . . ? O1 C6 H6A 109.5 . . ? O1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? O1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? O2 C7 H7A 109.5 . . ? O2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? O2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? O3B C8 O3A 124.7(14) . . ? O3B C8 C5 103.9(13) . . ? O3A C8 C5 108.6(10) . . ? O3B C8 H8A 14.9 . . ? O3A C8 H8A 110.0 . . ? C5 C8 H8A 110.0 . . ? O3B C8 H8B 98.8 . . ? O3A C8 H8B 110.0 . . ? C5 C8 H8B 110.0 . . ? H8A C8 H8B 108.3 . . ? C16 O11 C12 115.1(7) . . ? C13 O12 C17 114.6(7) . . ? C18 O13 C19 111.8(6) . . ? C11 O14 C4 115.7(6) . . ? C11 O15 C15 113.8(6) . . ? O15 C11 O14 111.8(6) . . ? O15 C11 C12 110.5(6) . . ? O14 C11 C12 108.0(6) . . ? O15 C11 H11 108.8 . . ? O14 C11 H11 108.8 . . ? C12 C11 H11 108.8 . . ? O11 C12 C11 110.8(7) . . ? O11 C12 C13 111.4(7) . . ? C11 C12 C13 112.2(6) . . ? O11 C12 H12 107.4 . . ? C11 C12 H12 107.4 . . ? C13 C12 H12 107.4 . . ? O12 C13 C14 110.3(7) . . ? O12 C13 C12 108.1(6) . . ? C14 C13 C12 111.5(7) . . ? O12 C13 H13 109.0 . . ? C14 C13 H13 109.0 . . ? C12 C13 H13 109.0 . . ? O24 C14 C13 108.7(7) . . ? O24 C14 C15 112.2(6) . . ? C13 C14 C15 109.7(6) . . ? O24 C14 H14 108.7 . . ? C13 C14 H14 108.7 . . ? C15 C14 H14 108.7 . . ? O15 C15 C18 107.6(6) . . ? O15 C15 C14 109.9(6) . . ? C18 C15 C14 116.1(7) . . ? O15 C15 H15 107.6 . . ? C18 C15 H15 107.6 . . ? C14 C15 H15 107.6 . . ? O11 C16 H16A 109.5 . . ? O11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? O11 C16 H16C 109.4 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O12 C17 H17A 109.5 . . ? O12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? O12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? O13 C18 C15 110.8(6) . . ? O13 C18 H18A 109.5 . . ? C15 C18 H18A 109.5 . . ? O13 C18 H18B 109.5 . . ? C15 C18 H18B 109.5 . . ? H18A C18 H18B 108.1 . . ? O13 C19 H19A 109.5 . . ? O13 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? O13 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C22 O21 C26 112.9(7) . . ? C27 O22 C23 113.8(7) . . ? C28 O23 C29 112.6(7) . . ? C14 O24 C21 118.6(6) . . ? C21 O25 C25 113.3(5) . . ? O25 C21 O24 111.8(6) . . ? O25 C21 C22 108.2(6) . . ? O24 C21 C22 110.0(6) . . ? O25 C21 H21 108.9 . . ? O24 C21 H21 108.9 . . ? C22 C21 H21 108.9 . . ? O21 C22 C23 108.3(6) . . ? O21 C22 C21 112.6(7) . . ? C23 C22 C21 110.1(6) . . ? O21 C22 H22 108.6 . . ? C23 C22 H22 108.6 . . ? C21 C22 H22 108.6 . . ? O22 C23 C24 108.5(7) . . ? O22 C23 C22 107.8(6) . . ? C24 C23 C22 110.2(6) . . ? O22 C23 H23 110.1 . . ? C24 C23 H23 110.1 . . ? C22 C23 H23 110.1 . . ? O34 C24 C25 111.1(6) . . ? O34 C24 C23 107.5(6) . . ? C25 C24 C23 112.6(7) . . ? O34 C24 H24 108.5 . . ? C25 C24 H24 108.5 . . ? C23 C24 H24 108.5 . . ? O25 C25 C28 105.6(6) . . ? O25 C25 C24 109.2(6) . . ? C28 C25 C24 115.5(7) . . ? O25 C25 H25 108.8 . . ? C28 C25 H25 108.8 . . ? C24 C25 H25 108.8 . . ? O21 C26 H26A 109.5 . . ? O21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? O21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? O22 C27 H27A 109.5 . . ? O22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? O22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? O23 C28 C25 109.7(7) . . ? O23 C28 H28A 109.7 . . ? C25 C28 H28A 109.7 . . ? O23 C28 H28B 109.7 . . ? C25 C28 H28B 109.7 . . ? H28A C28 H28B 108.2 . . ? O23 C29 H29A 109.5 . . ? O23 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? O23 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C32 O31 C36 113.0(6) . . ? C37 O32 C33 114.6(7) . . ? C38 O33A C39A 113.6(8) . . ? O33A C39A H39A 109.5 . . ? O33A C39A H39B 109.5 . . ? H39A C39A H39B 109.5 . . ? O33A C39A H39C 109.5 . . ? H39A C39A H39C 109.5 . . ? H39B C39A H39C 109.5 . . ? C39B O33B C38 105(3) . . ? O33B C39B H39D 109.5 . . ? O33B C39B H39E 109.6 . . ? H39D C39B H39E 109.4 . . ? O33B C39B H39F 109.5 . . ? H39D C39B H39F 109.4 . . ? H39E C39B H39F 109.4 . . ? C31 O34 C24 117.2(6) . . ? C31 O35 C35 113.0(5) . . ? O35 C31 O34 112.7(6) . . ? O35 C31 C32 109.0(6) . . ? O34 C31 C32 109.5(6) . . ? O35 C31 H31 108.5 . . ? O34 C31 H31 108.5 . . ? C32 C31 H31 108.5 . . ? O31 C32 C33 106.7(6) . . ? O31 C32 C31 114.6(7) . . ? C33 C32 C31 110.2(6) . . ? O31 C32 H32 108.4 . . ? C33 C32 H32 108.4 . . ? C31 C32 H32 108.4 . . ? O32 C33 C34 109.6(6) . . ? O32 C33 C32 108.4(6) . . ? C34 C33 C32 111.1(6) . . ? O32 C33 H33 109.2 . . ? C34 C33 H33 109.2 . . ? C32 C33 H33 109.2 . . ? O44 C34 C35 110.6(6) . . ? O44 C34 C33 106.0(6) . . ? C35 C34 C33 112.6(6) . . ? O44 C34 H34 109.2 . . ? C35 C34 H34 109.2 . . ? C33 C34 H34 109.2 . . ? O35 C35 C34 109.4(6) . . ? O35 C35 C38 106.0(6) . . ? C34 C35 C38 114.4(7) . . ? O35 C35 H35 109.0 . . ? C34 C35 H35 109.0 . . ? C38 C35 H35 109.0 . . ? O31 C36 H36A 109.5 . . ? O31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? O31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? O32 C37 H37A 109.5 . . ? O32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? O32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? O33B C38 O33A 110.2(15) . . ? O33B C38 C35 116.2(13) . . ? O33A C38 C35 114.9(7) . . ? O33B C38 H38A 96.6 . . ? O33A C38 H38A 108.5 . . ? C35 C38 H38A 108.5 . . ? O33B C38 H38B 11.3 . . ? O33A C38 H38B 108.5 . . ? C35 C38 H38B 108.5 . . ? H38A C38 H38B 107.5 . . ? C46 O41 C42 115.6(7) . . ? C47 O42 C43 115.0(6) . . ? C48 O43 C49 111.0(7) . . ? C41 O44 C34 119.0(6) . . ? C45 O45 C41 114.2(6) . . ? O45 C41 O44 110.2(6) . . ? O45 C41 C42 109.7(6) . . ? O44 C41 C42 109.0(6) . . ? O45 C41 H41 109.3 . . ? O44 C41 H41 109.3 . . ? C42 C41 H41 109.3 . . ? O41 C42 C41 112.6(6) . . ? O41 C42 C43 109.9(6) . . ? C41 C42 C43 108.8(6) . . ? O41 C42 H42 108.5 . . ? C41 C42 H42 108.5 . . ? C43 C42 H42 108.5 . . ? O42 C43 C42 111.1(6) . . ? O42 C43 C44 108.0(6) . . ? C42 C43 C44 110.8(6) . . ? O42 C43 H43 109.0 . . ? C42 C43 H43 109.0 . . ? C44 C43 H43 109.0 . . ? O54 C44 C45 108.4(6) . . ? O54 C44 C43 110.6(6) . . ? C45 C44 C43 110.5(6) . . ? O54 C44 H44 109.1 . . ? C45 C44 H44 109.1 . . ? C43 C44 H44 109.1 . . ? O45 C45 C48 105.5(6) . . ? O45 C45 C44 111.9(6) . . ? C48 C45 C44 112.2(6) . . ? O45 C45 H45 109.1 . . ? C48 C45 H45 109.1 . . ? C44 C45 H45 109.1 . . ? O41 C46 H46A 109.5 . . ? O41 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? O41 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? O42 C47 H47A 109.5 . . ? O42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? O42 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? O43 C48 C45 110.0(6) . . ? O43 C48 H48A 109.7 . . ? C45 C48 H48A 109.7 . . ? O43 C48 H48B 109.7 . . ? C45 C48 H48B 109.7 . . ? H48A C48 H48B 108.2 . . ? O43 C49 H49A 109.5 . . ? O43 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? O43 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C56 O51 C52 114.0(7) . . ? C53 O52 C57 114.5(7) . . ? C58 O53 C59 116.6(5) . . ? C51 O54 C44 115.9(5) . . ? C51 O55 C55 114.8(5) . . ? O55 C51 O54 113.0(6) . . ? O55 C51 C52 109.1(6) . . ? O54 C51 C52 109.8(6) . . ? O55 C51 H51 108.3 . . ? O54 C51 H51 108.3 . . ? C52 C51 H51 108.3 . . ? O51 C52 C51 109.0(6) . . ? O51 C52 C53 109.6(7) . . ? C51 C52 C53 111.7(6) . . ? O51 C52 H52 108.9 . . ? C51 C52 H52 108.9 . . ? C53 C52 H52 108.8 . . ? O52 C53 C52 108.2(6) . . ? O52 C53 C54 110.0(6) . . ? C52 C53 C54 109.9(6) . . ? O52 C53 H53 109.6 . . ? C52 C53 H53 109.6 . . ? C54 C53 H53 109.6 . . ? O64 C54 C55 113.9(6) . . ? O64 C54 C53 103.7(6) . . ? C55 C54 C53 111.2(6) . . ? O64 C54 H54 109.3 . . ? C55 C54 H54 109.3 . . ? C53 C54 H54 109.3 . . ? O55 C55 C58 106.3(6) . . ? O55 C55 C54 109.1(6) . . ? C58 C55 C54 113.7(6) . . ? O55 C55 H55 109.2 . . ? C58 C55 H55 109.2 . . ? C54 C55 H55 109.2 . . ? O51 C56 H56A 109.5 . . ? O51 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? O51 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? O52 C57 H57A 109.5 . . ? O52 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? O52 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? O53 C58 C55 106.7(6) . . ? O53 C58 H58A 110.4 . . ? C55 C58 H58A 110.4 . . ? O53 C58 H58B 110.4 . . ? C55 C58 H58B 110.4 . . ? H58A C58 H58B 108.6 . . ? O53 C59 C96 105.3(6) . . ? O53 C59 C106 109.8(6) . . ? C96 C59 C106 108.2(6) . . ? O53 C59 C72 106.9(5) . . ? C96 C59 C72 114.0(6) . . ? C106 C59 C72 112.3(6) . . ? C63 O61 C67 115.0(7) . . ? C66 O62 C62 114.0(6) . . ? C68 O63 C69 115.9(5) . . ? C61 O64 C54 118.6(5) . . ? C61 O65 C65 114.0(5) . . ? O65 C61 O64 111.3(6) . . ? O65 C61 C62 108.8(6) . . ? O64 C61 C62 109.7(6) . . ? O65 C61 H61 109.0 . . ? O64 C61 H61 109.0 . . ? C62 C61 H61 109.0 . . ? O62 C62 C63 106.7(6) . . ? O62 C62 C61 113.4(6) . . ? C63 C62 C61 113.0(6) . . ? O62 C62 H62 107.8 . . ? C63 C62 H62 107.8 . . ? C61 C62 H62 107.8 . . ? O61 C63 C62 110.2(6) . . ? O61 C63 C64 108.0(6) . . ? C62 C63 C64 111.9(6) . . ? O61 C63 H63 108.9 . . ? C62 C63 H63 108.9 . . ? C64 C63 H63 108.9 . . ? O4 C64 C65 112.1(6) . . ? O4 C64 C63 105.6(6) . . ? C65 C64 C63 110.4(6) . . ? O4 C64 H64 109.6 . . ? C65 C64 H64 109.6 . . ? C63 C64 H64 109.6 . . ? O65 C65 C68 109.0(6) . . ? O65 C65 C64 108.2(6) . . ? C68 C65 C64 116.0(6) . . ? O65 C65 H65 107.8 . . ? C68 C65 H65 107.8 . . ? C64 C65 H65 107.8 . . ? O62 C66 H66A 109.5 . . ? O62 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? O62 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? O61 C67 H67A 109.5 . . ? O61 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? O61 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? O63 C68 C65 112.1(6) . . ? O63 C68 H68A 109.2 . . ? C65 C68 H68A 109.2 . . ? O63 C68 H68B 109.2 . . ? C65 C68 H68B 109.2 . . ? H68A C68 H68B 107.9 . . ? O63 C69 C76 110.1(6) . . ? O63 C69 C70 106.7(6) . . ? C76 C69 C70 117.1(6) . . ? O63 C69 C86 105.7(6) . . ? C76 C69 C86 105.8(6) . . ? C70 C69 C86 111.0(6) . . ? C75 C70 C71 119.0(7) . . ? C75 C70 C69 117.6(6) . . ? C71 C70 C69 123.3(6) . . ? C70 C71 C72 121.6(7) . . ? C70 C71 H71 119.2 . . ? C72 C71 H71 119.2 . . ? C73 C72 C71 117.9(6) . . ? C73 C72 C59 121.5(6) . . ? C71 C72 C59 119.9(6) . . ? C74 C73 C72 121.4(7) . . ? C74 C73 H73 119.3 . . ? C72 C73 H73 119.3 . . ? C73 C74 C75 119.1(7) . . ? C73 C74 H74 120.5 . . ? C75 C74 H74 120.5 . . ? C70 C75 C74 121.1(7) . . ? C70 C75 H75 119.5 . . ? C74 C75 H75 119.5 . . ? C77 C76 C81 116.3(7) . . ? C77 C76 C69 120.1(7) . . ? C81 C76 C69 123.4(7) . . ? C78 C77 C76 122.7(7) . . ? C78 C77 H77 118.6 . . ? C76 C77 H77 118.6 . . ? C77 C78 C79 121.2(7) . . ? C77 C78 H78 119.4 . . ? C79 C78 H78 119.4 . . ? C78 C79 C80 115.8(7) . . ? C78 C79 C82 122.3(7) . . ? C80 C79 C82 121.8(7) . . ? C81 C80 C79 121.4(7) . . ? C81 C80 H80 119.3 . . ? C79 C80 H80 119.3 . . ? C80 C81 C76 122.5(7) . . ? C80 C81 H81 118.8 . . ? C76 C81 H81 118.8 . . ? C83 C82 C84 113.4(12) . . ? C83 C82 C85 101.0(11) . . ? C84 C82 C85 110.2(11) . . ? C83 C82 C79 113.0(8) . . ? C84 C82 C79 110.3(8) . . ? C85 C82 C79 108.4(8) . . ? C82 C83 H83A 109.5 . . ? C82 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C82 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C82 C84 H84A 109.5 . . ? C82 C84 H84B 109.4 . . ? H84A C84 H84B 109.5 . . ? C82 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C82 C85 H85A 109.5 . . ? C82 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C82 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C91 C86 C87 119.2(7) . . ? C91 C86 C69 120.1(6) . . ? C87 C86 C69 120.6(6) . . ? C86 C87 C88 119.4(7) . . ? C86 C87 H87 120.3 . . ? C88 C87 H87 120.3 . . ? C87 C88 C89 122.7(7) . . ? C87 C88 H88 118.6 . . ? C89 C88 H88 118.6 . . ? C90 C89 C88 116.5(7) . . ? C90 C89 C92 123.7(7) . . ? C88 C89 C92 119.8(7) . . ? C89 C90 C91 120.7(7) . . ? C89 C90 H90 119.6 . . ? C91 C90 H90 119.6 . . ? C86 C91 C90 121.2(7) . . ? C86 C91 H91 119.4 . . ? C90 C91 H91 119.4 . . ? C95 C92 C93 107.5(8) . . ? C95 C92 C89 111.2(7) . . ? C93 C92 C89 108.7(7) . . ? C95 C92 C94 109.3(8) . . ? C93 C92 C94 110.7(8) . . ? C89 C92 C94 109.3(7) . . ? C92 C93 H93A 109.5 . . ? C92 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C92 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C92 C94 H94A 109.5 . . ? C92 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C92 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C92 C95 H95A 109.5 . . ? C92 C95 H95B 109.5 . . ? H95A C95 H95B 109.5 . . ? C92 C95 H95C 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C97 C96 C101 118.2(7) . . ? C97 C96 C59 120.3(6) . . ? C101 C96 C59 121.3(6) . . ? C96 C97 C98 120.1(7) . . ? C96 C97 H97 120.0 . . ? C98 C97 H97 120.0 . . ? C97 C98 C99 122.6(7) . . ? C97 C98 H98 118.7 . . ? C99 C98 H98 118.7 . . ? C98 C99 C100 115.1(7) . . ? C98 C99 C102 124.1(7) . . ? C100 C99 C102 120.8(7) . . ? C101 C100 C99 122.7(7) . . ? C101 C100 H100 118.6 . . ? C99 C100 H100 118.6 . . ? C100 C101 C96 121.2(7) . . ? C100 C101 H101 119.4 . . ? C96 C101 H101 119.4 . . ? C99 C102 C104 107.9(6) . . ? C99 C102 C103 113.8(7) . . ? C104 C102 C103 108.7(7) . . ? C99 C102 C105 109.1(6) . . ? C104 C102 C105 109.5(7) . . ? C103 C102 C105 107.8(6) . . ? C102 C103 H10A 109.5 . . ? C102 C103 H10B 109.5 . . ? H10A C103 H10B 109.5 . . ? C102 C103 H10C 109.5 . . ? H10A C103 H10C 109.5 . . ? H10B C103 H10C 109.5 . . ? C102 C104 H10D 109.5 . . ? C102 C104 H10E 109.5 . . ? H10D C104 H10E 109.5 . . ? C102 C104 H10F 109.5 . . ? H10D C104 H10F 109.5 . . ? H10E C104 H10F 109.5 . . ? C102 C105 H10G 109.5 . . ? C102 C105 H10H 109.5 . . ? H10G C105 H10H 109.5 . . ? C102 C105 H10I 109.5 . . ? H10G C105 H10I 109.5 . . ? H10H C105 H10I 109.5 . . ? C107 C106 C111 117.6(7) . . ? C107 C106 C59 123.3(7) . . ? C111 C106 C59 119.0(7) . . ? C106 C107 C108 119.7(8) . . ? C106 C107 H107 120.1 . . ? C108 C107 H107 120.1 . . ? C109 C108 C107 122.4(8) . . ? C109 C108 H108 118.8 . . ? C107 C108 H108 118.8 . . ? C108 C109 C110 117.5(7) . . ? C108 C109 C112 122.1(8) . . ? C110 C109 C112 120.3(8) . . ? C111 C110 C109 121.7(8) . . ? C111 C110 H110 119.1 . . ? C109 C110 H110 119.1 . . ? C110 C111 C106 121.1(8) . . ? C110 C111 H111 119.4 . . ? C106 C111 H111 119.4 . . ? C113 C112 C115 106.9(8) . . ? C113 C112 C109 113.5(9) . . ? C115 C112 C109 110.3(8) . . ? C113 C112 C114 107.6(11) . . ? C115 C112 C114 111.2(11) . . ? C109 C112 C114 107.5(7) . . ? C112 C113 H11A 109.5 . . ? C112 C113 H11B 109.5 . . ? H11A C113 H11B 109.5 . . ? C112 C113 H11C 109.5 . . ? H11A C113 H11C 109.5 . . ? H11B C113 H11C 109.5 . . ? C112 C114 H11D 109.5 . . ? C112 C114 H11E 109.5 . . ? H11D C114 H11E 109.5 . . ? C112 C114 H11F 109.5 . . ? H11D C114 H11F 109.5 . . ? H11E C114 H11F 109.5 . . ? C112 C115 H11G 109.5 . . ? C112 C115 H11H 109.5 . . ? H11G C115 H11H 109.5 . . ? C112 C115 H11I 109.5 . . ? H11G C115 H11I 109.5 . . ? H11H C115 H11I 109.5 . . ? C402 C401 H40A 109.5 . . ? C402 C401 H40B 109.5 . . ? H40A C401 H40B 109.5 . . ? C402 C401 H40C 109.4 . . ? H40A C401 H40C 109.5 . . ? H40B C401 H40C 109.5 . . ? C401 C402 C403 125(3) . . ? C401 C402 H40D 106.2 . . ? C403 C402 H40D 106.1 . . ? C401 C402 H40E 106.2 . . ? C403 C402 H40E 106.2 . . ? H40D C402 H40E 106.4 . . ? C402 C403 C404 114(3) . . ? C402 C403 H40F 108.9 . . ? C404 C403 H40F 108.8 . . ? C402 C403 H40G 108.8 . . ? C404 C403 H40G 108.9 . . ? H40F C403 H40G 107.7 . . ? C405 C404 C403 119(2) . . ? C405 C404 H40H 107.6 . . ? C403 C404 H40H 107.7 . . ? C405 C404 H40I 107.7 . . ? C403 C404 H40I 107.6 . . ? H40H C404 H40I 107.1 . . ? C406 C405 C404 119(2) . . ? C406 C405 H40J 107.6 . . ? C404 C405 H40J 107.6 . . ? C406 C405 H40K 107.8 . . ? C404 C405 H40K 107.7 . . ? H40J C405 H40K 107.1 . . ? C405 C406 C407 132(2) . . ? C405 C406 H40L 104.3 . . ? C407 C406 H40L 104.2 . . ? C405 C406 H40M 104.1 . . ? C407 C406 H40M 104.1 . . ? H40L C406 H40M 105.5 . . ? C406 C407 H40N 109.4 . . ? C406 C407 H40O 109.6 . . ? H40N C407 H40O 109.5 . . ? C406 C407 H40P 109.4 . . ? H40N C407 H40P 109.5 . . ? H40O C407 H40P 109.5 . . ? C409 C408 H40Q 109.3 . . ? C409 C408 H40R 109.5 . . ? H40Q C408 H40R 109.5 . . ? C409 C408 H40S 109.6 . . ? H40Q C408 H40S 109.5 . . ? H40R C408 H40S 109.5 . . ? C410 C409 C408 128(4) . . ? C410 C409 H40T 105.4 . . ? C408 C409 H40T 105.4 . . ? C410 C409 H40U 105.4 . . ? C408 C409 H40U 105.5 . . ? H40T C409 H40U 106.0 . . ? O410 C410 C409 108(5) . . ? O410 C410 C411 123(5) . . ? C409 C410 C411 128(2) . . ? C412 C411 C410 116(3) . . ? C412 C411 H41A 108.3 . . ? C410 C411 H41A 108.2 . . ? C412 C411 H41B 108.3 . . ? C410 C411 H41B 108.3 . . ? H41A C411 H41B 107.4 . . ? C411 C412 H41C 109.5 . . ? C411 C412 H41D 109.5 . . ? H41C C412 H41D 109.5 . . ? C411 C412 H41E 109.4 . . ? H41C C412 H41E 109.5 . . ? H41D C412 H41E 109.5 . . ? C502 C501 C510 47(6) . . ? C502 C501 C509 45(5) . . ? C510 C501 C509 78(3) . . ? C502 C501 C503 8(6) . . ? C510 C501 C503 47(3) . . ? C509 C501 C503 52(2) . . ? C501 C502 C503 166(10) . . ? C501 C502 C509 106(8) . . ? C503 C502 C509 86(6) . . ? C501 C502 C510 104(8) . . ? C503 C502 C510 75(6) . . ? C509 C502 C510 116(6) . . ? C502 C503 C504 143(7) . . ? C502 C503 C510 58(5) . . ? C504 C503 C510 133(6) . . ? C502 C503 C509 51(4) . . ? C504 C503 C509 93(5) . . ? C510 C503 C509 88(4) . . ? C502 C503 C501 6(4) . . ? C504 C503 C501 149(5) . . ? C510 C503 C501 58(4) . . ? C509 C503 C501 56(3) . . ? C503 C504 C505 128(6) . . ? C506 C505 C504 151(4) . . ? C505 C506 C507 150(4) . . ? C508 C507 C506 167(5) . . ? C507 C508 C514 92(5) . 3_456 ? C502 C509 C503 43(3) . . ? C502 C509 C501 29(4) . . ? C503 C509 C501 72(3) . . ? C502 C510 C503 47(3) . . ? C502 C510 C511 139(5) . . ? C503 C510 C511 121(4) . . ? C502 C510 C501 29(3) . . ? C503 C510 C501 75(4) . . ? C511 C510 C501 138(4) . . ? C512 C511 C510 126(4) . . ? C513 C512 C511 121(3) . . ? C512 C513 C514 127(4) . . ? C513 C514 C508 100(4) . 3_556 ? C530 C531 C532 117(3) . . ? 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 C64 O4 C1 O5 -106.5(7) . . . . ? C64 O4 C1 C2 132.8(6) . . . . ? C5 O5 C1 O4 -55.8(8) . . . . ? C5 O5 C1 C2 66.2(8) . . . . ? C6 O1 C2 C3 165.9(8) . . . . ? C6 O1 C2 C1 -76.1(9) . . . . ? O4 C1 C2 O1 -57.3(8) . . . . ? O5 C1 C2 O1 179.2(6) . . . . ? O4 C1 C2 C3 59.9(7) . . . . ? O5 C1 C2 C3 -63.6(7) . . . . ? C7 O2 C3 C4 -145.3(8) . . . . ? C7 O2 C3 C2 95.0(8) . . . . ? O1 C2 C3 O2 -68.7(8) . . . . ? C1 C2 C3 O2 170.7(6) . . . . ? O1 C2 C3 C4 174.7(6) . . . . ? C1 C2 C3 C4 54.2(8) . . . . ? O2 C3 C4 O14 78.1(7) . . . . ? C2 C3 C4 O14 -163.1(6) . . . . ? O2 C3 C4 C5 -164.6(6) . . . . ? C2 C3 C4 C5 -45.8(9) . . . . ? C1 O5 C5 C8 -179.9(7) . . . . ? C1 O5 C5 C4 -56.3(8) . . . . ? O14 C4 C5 O5 165.3(6) . . . . ? C3 C4 C5 O5 45.5(9) . . . . ? O14 C4 C5 C8 -73.3(9) . . . . ? C3 C4 C5 C8 166.9(8) . . . . ? C9B O3B C8 O3A -61(3) . . . . ? C9B O3B C8 C5 174(2) . . . . ? C9A O3A C8 O3B 83(2) . . . . ? C9A O3A C8 C5 -154.3(17) . . . . ? O5 C5 C8 O3B 54.1(13) . . . . ? C4 C5 C8 O3B -69.5(13) . . . . ? O5 C5 C8 O3A -80.6(11) . . . . ? C4 C5 C8 O3A 155.8(9) . . . . ? C3 C4 O14 C11 -93.6(7) . . . . ? C5 C4 O14 C11 143.8(6) . . . . ? C15 O15 C11 O14 -61.3(8) . . . . ? C15 O15 C11 C12 59.1(8) . . . . ? C4 O14 C11 O15 -94.6(8) . . . . ? C4 O14 C11 C12 143.6(6) . . . . ? C16 O11 C12 C11 -136.4(9) . . . . ? C16 O11 C12 C13 97.9(9) . . . . ? O15 C11 C12 O11 -177.3(6) . . . . ? O14 C11 C12 O11 -54.7(8) . . . . ? O15 C11 C12 C13 -52.1(9) . . . . ? O14 C11 C12 C13 70.5(8) . . . . ? C17 O12 C13 C14 -106.3(8) . . . . ? C17 O12 C13 C12 131.7(8) . . . . ? O11 C12 C13 O12 -64.1(8) . . . . ? C11 C12 C13 O12 171.0(6) . . . . ? O11 C12 C13 C14 174.5(6) . . . . ? C11 C12 C13 C14 49.6(9) . . . . ? O12 C13 C14 O24 65.5(8) . . . . ? C12 C13 C14 O24 -174.5(6) . . . . ? O12 C13 C14 C15 -171.5(6) . . . . ? C12 C13 C14 C15 -51.4(9) . . . . ? C11 O15 C15 C18 170.7(6) . . . . ? C11 O15 C15 C14 -62.0(8) . . . . ? O24 C14 C15 O15 177.3(6) . . . . ? C13 C14 C15 O15 56.3(8) . . . . ? O24 C14 C15 C18 -60.3(9) . . . . ? C13 C14 C15 C18 178.7(7) . . . . ? C19 O13 C18 C15 173.6(7) . . . . ? O15 C15 C18 O13 72.9(8) . . . . ? C14 C15 C18 O13 -50.8(9) . . . . ? C13 C14 O24 C21 -142.1(6) . . . . ? C15 C14 O24 C21 96.4(8) . . . . ? C25 O25 C21 O24 -57.6(8) . . . . ? C25 O25 C21 C22 63.6(8) . . . . ? C14 O24 C21 O25 -109.4(7) . . . . ? C14 O24 C21 C22 130.3(7) . . . . ? C26 O21 C22 C23 158.2(7) . . . . ? C26 O21 C22 C21 -79.8(9) . . . . ? O25 C21 C22 O21 179.4(6) . . . . ? O24 C21 C22 O21 -58.2(8) . . . . ? O25 C21 C22 C23 -59.7(8) . . . . ? O24 C21 C22 C23 62.7(8) . . . . ? C27 O22 C23 C24 -118.9(8) . . . . ? C27 O22 C23 C22 121.8(8) . . . . ? O21 C22 C23 O22 -64.2(8) . . . . ? C21 C22 C23 O22 172.4(7) . . . . ? O21 C22 C23 C24 177.5(6) . . . . ? C21 C22 C23 C24 54.1(9) . . . . ? O22 C23 C24 O34 68.1(8) . . . . ? C22 C23 C24 O34 -174.1(6) . . . . ? O22 C23 C24 C25 -169.2(6) . . . . ? C22 C23 C24 C25 -51.4(9) . . . . ? C21 O25 C25 C28 175.2(6) . . . . ? C21 O25 C25 C24 -60.0(8) . . . . ? O34 C24 C25 O25 173.2(6) . . . . ? C23 C24 C25 O25 52.5(8) . . . . ? O34 C24 C25 C28 -68.0(9) . . . . ? C23 C24 C25 C28 171.3(7) . . . . ? C29 O23 C28 C25 172.3(7) . . . . ? O25 C25 C28 O23 73.7(8) . . . . ? C24 C25 C28 O23 -47.1(9) . . . . ? C25 C24 O34 C31 99.1(8) . . . . ? C23 C24 O34 C31 -137.3(6) . . . . ? C35 O35 C31 O34 -57.3(7) . . . . ? C35 O35 C31 C32 64.5(7) . . . . ? C24 O34 C31 O35 -104.3(7) . . . . ? C24 O34 C31 C32 134.2(6) . . . . ? C36 O31 C32 C33 166.1(6) . . . . ? C36 O31 C32 C31 -71.6(8) . . . . ? O35 C31 C32 O31 -178.2(6) . . . . ? O34 C31 C32 O31 -54.5(8) . . . . ? O35 C31 C32 C33 -57.8(8) . . . . ? O34 C31 C32 C33 65.9(8) . . . . ? C37 O32 C33 C34 -113.6(7) . . . . ? C37 O32 C33 C32 124.9(7) . . . . ? O31 C32 C33 O32 -63.9(8) . . . . ? C31 C32 C33 O32 171.1(6) . . . . ? O31 C32 C33 C34 175.6(6) . . . . ? C31 C32 C33 C34 50.6(9) . . . . ? O32 C33 C34 O44 70.2(7) . . . . ? C32 C33 C34 O44 -170.0(6) . . . . ? O32 C33 C34 C35 -168.8(6) . . . . ? C32 C33 C34 C35 -48.9(9) . . . . ? C31 O35 C35 C34 -61.6(8) . . . . ? C31 O35 C35 C38 174.6(6) . . . . ? O44 C34 C35 O35 170.7(5) . . . . ? C33 C34 C35 O35 52.3(8) . . . . ? O44 C34 C35 C38 -70.6(8) . . . . ? C33 C34 C35 C38 171.0(7) . . . . ? C39B O33B C38 O33A 135(2) . . . . ? C39B O33B C38 C35 -92(2) . . . . ? C39A O33A C38 O33B 49.8(14) . . . . ? C39A O33A C38 C35 -83.8(10) . . . . ? O35 C35 C38 O33B -55.9(17) . . . . ? C34 C35 C38 O33B -176.5(15) . . . . ? O35 C35 C38 O33A 74.9(8) . . . . ? C34 C35 C38 O33A -45.7(10) . . . . ? C35 C34 O44 C41 95.4(8) . . . . ? C33 C34 O44 C41 -142.2(6) . . . . ? C45 O45 C41 O44 -57.8(8) . . . . ? C45 O45 C41 C42 62.2(7) . . . . ? C34 O44 C41 O45 -108.1(7) . . . . ? C34 O44 C41 C42 131.5(6) . . . . ? C46 O41 C42 C41 -103.8(11) . . . . ? C46 O41 C42 C43 134.8(10) . . . . ? O45 C41 C42 O41 178.0(6) . . . . ? O44 C41 C42 O41 -61.3(8) . . . . ? O45 C41 C42 C43 -60.0(8) . . . . ? O44 C41 C42 C43 60.8(7) . . . . ? C47 O42 C43 C42 92.3(7) . . . . ? C47 O42 C43 C44 -146.1(6) . . . . ? O41 C42 C43 O42 -60.6(7) . . . . ? C41 C42 C43 O42 175.7(6) . . . . ? O41 C42 C43 C44 179.4(6) . . . . ? C41 C42 C43 C44 55.7(7) . . . . ? O42 C43 C44 O54 67.5(7) . . . . ? C42 C43 C44 O54 -170.6(6) . . . . ? O42 C43 C44 C45 -172.5(6) . . . . ? C42 C43 C44 C45 -50.6(8) . . . . ? C41 O45 C45 C48 -179.2(6) . . . . ? C41 O45 C45 C44 -57.0(8) . . . . ? O54 C44 C45 O45 171.4(6) . . . . ? C43 C44 C45 O45 50.0(8) . . . . ? O54 C44 C45 C48 -70.3(8) . . . . ? C43 C44 C45 C48 168.4(7) . . . . ? C49 O43 C48 C45 -179.6(8) . . . . ? O45 C45 C48 O43 -74.5(8) . . . . ? C44 C45 C48 O43 163.5(7) . . . . ? C45 C44 O54 C51 149.5(6) . . . . ? C43 C44 O54 C51 -89.2(7) . . . . ? C55 O55 C51 O54 -59.5(8) . . . . ? C55 O55 C51 C52 62.9(8) . . . . ? C44 O54 C51 O55 -89.5(7) . . . . ? C44 O54 C51 C52 148.5(6) . . . . ? C56 O51 C52 C51 -127.1(8) . . . . ? C56 O51 C52 C53 110.4(8) . . . . ? O55 C51 C52 O51 -178.5(6) . . . . ? O54 C51 C52 O51 -54.1(8) . . . . ? O55 C51 C52 C53 -57.3(8) . . . . ? O54 C51 C52 C53 67.1(8) . . . . ? C57 O52 C53 C52 135.8(7) . . . . ? C57 O52 C53 C54 -104.1(8) . . . . ? O51 C52 C53 O52 -66.9(8) . . . . ? C51 C52 C53 O52 172.2(6) . . . . ? O51 C52 C53 C54 173.0(6) . . . . ? C51 C52 C53 C54 52.1(9) . . . . ? O52 C53 C54 O64 68.1(8) . . . . ? C52 C53 C54 O64 -172.9(6) . . . . ? O52 C53 C54 C55 -169.0(6) . . . . ? C52 C53 C54 C55 -50.1(9) . . . . ? C51 O55 C55 C58 176.0(6) . . . . ? C51 O55 C55 C54 -60.9(7) . . . . ? O64 C54 C55 O55 169.4(5) . . . . ? C53 C54 C55 O55 52.7(8) . . . . ? O64 C54 C55 C58 -72.0(8) . . . . ? C53 C54 C55 C58 171.2(6) . . . . ? C59 O53 C58 C55 -178.9(5) . . . . ? O55 C55 C58 O53 -63.6(7) . . . . ? C54 C55 C58 O53 176.3(6) . . . . ? C58 O53 C59 C96 165.0(6) . . . . ? C58 O53 C59 C106 -78.7(7) . . . . ? C58 O53 C59 C72 43.4(8) . . . . ? C55 C54 O64 C61 78.5(8) . . . . ? C53 C54 O64 C61 -160.4(6) . . . . ? C65 O65 C61 O64 -57.5(7) . . . . ? C65 O65 C61 C62 63.5(7) . . . . ? C54 O64 C61 O65 -104.4(7) . . . . ? C54 O64 C61 C62 135.2(6) . . . . ? C66 O62 C62 C63 165.1(7) . . . . ? C66 O62 C62 C61 -69.9(9) . . . . ? O65 C61 C62 O62 -173.4(5) . . . . ? O64 C61 C62 O62 -51.5(8) . . . . ? O65 C61 C62 C63 -51.8(8) . . . . ? O64 C61 C62 C63 70.1(8) . . . . ? C67 O61 C63 C62 115.5(7) . . . . ? C67 O61 C63 C64 -122.1(7) . . . . ? O62 C62 C63 O61 -68.8(8) . . . . ? C61 C62 C63 O61 166.0(6) . . . . ? O62 C62 C63 C64 171.0(6) . . . . ? C61 C62 C63 C64 45.8(9) . . . . ? C1 O4 C64 C65 99.2(7) . . . . ? C1 O4 C64 C63 -140.6(6) . . . . ? O61 C63 C64 O4 69.2(7) . . . . ? C62 C63 C64 O4 -169.3(6) . . . . ? O61 C63 C64 C65 -169.5(6) . . . . ? C62 C63 C64 C65 -48.0(8) . . . . ? C61 O65 C65 C68 166.2(6) . . . . ? C61 O65 C65 C64 -66.9(7) . . . . ? O4 C64 C65 O65 173.2(5) . . . . ? C63 C64 C65 O65 55.8(7) . . . . ? O4 C64 C65 C68 -64.0(8) . . . . ? C63 C64 C65 C68 178.6(6) . . . . ? C69 O63 C68 C65 -129.9(6) . . . . ? O65 C65 C68 O63 72.4(7) . . . . ? C64 C65 C68 O63 -50.0(8) . . . . ? C68 O63 C69 C76 -60.7(8) . . . . ? C68 O63 C69 C70 67.3(7) . . . . ? C68 O63 C69 C86 -174.6(6) . . . . ? O63 C69 C70 C75 72.6(8) . . . . ? C76 C69 C70 C75 -163.6(6) . . . . ? C86 C69 C70 C75 -42.0(9) . . . . ? O63 C69 C70 C71 -101.8(7) . . . . ? C76 C69 C70 C71 21.9(9) . . . . ? C86 C69 C70 C71 143.6(7) . . . . ? C75 C70 C71 C72 1.2(10) . . . . ? C69 C70 C71 C72 175.6(6) . . . . ? C70 C71 C72 C73 -0.1(10) . . . . ? C70 C71 C72 C59 -171.0(6) . . . . ? O53 C59 C72 C73 -97.5(7) . . . . ? C96 C59 C72 C73 146.6(6) . . . . ? C106 C59 C72 C73 23.0(9) . . . . ? O53 C59 C72 C71 73.1(8) . . . . ? C96 C59 C72 C71 -42.8(9) . . . . ? C106 C59 C72 C71 -166.4(6) . . . . ? C71 C72 C73 C74 -1.0(10) . . . . ? C59 C72 C73 C74 169.8(6) . . . . ? C72 C73 C74 C75 0.9(10) . . . . ? C71 C70 C75 C74 -1.2(10) . . . . ? C69 C70 C75 C74 -175.9(6) . . . . ? C73 C74 C75 C70 0.2(11) . . . . ? O63 C69 C76 C77 -25.0(9) . . . . ? C70 C69 C76 C77 -147.0(7) . . . . ? C86 C69 C76 C77 88.8(8) . . . . ? O63 C69 C76 C81 159.7(7) . . . . ? C70 C69 C76 C81 37.7(10) . . . . ? C86 C69 C76 C81 -86.5(8) . . . . ? C81 C76 C77 C78 1.2(11) . . . . ? C69 C76 C77 C78 -174.5(7) . . . . ? C76 C77 C78 C79 -2.6(13) . . . . ? C77 C78 C79 C80 2.2(12) . . . . ? C77 C78 C79 C82 179.9(8) . . . . ? C78 C79 C80 C81 -0.6(12) . . . . ? C82 C79 C80 C81 -178.3(8) . . . . ? C79 C80 C81 C76 -0.7(12) . . . . ? C77 C76 C81 C80 0.5(11) . . . . ? C69 C76 C81 C80 176.0(7) . . . . ? C78 C79 C82 C83 2.8(15) . . . . ? C80 C79 C82 C83 -179.7(11) . . . . ? C78 C79 C82 C84 130.9(12) . . . . ? C80 C79 C82 C84 -51.5(13) . . . . ? C78 C79 C82 C85 -108.4(10) . . . . ? C80 C79 C82 C85 69.2(11) . . . . ? O63 C69 C86 C91 -155.4(7) . . . . ? C76 C69 C86 C91 87.8(8) . . . . ? C70 C69 C86 C91 -40.1(10) . . . . ? O63 C69 C86 C87 27.2(10) . . . . ? C76 C69 C86 C87 -89.6(9) . . . . ? C70 C69 C86 C87 142.5(7) . . . . ? C91 C86 C87 C88 2.0(13) . . . . ? C69 C86 C87 C88 179.4(8) . . . . ? C86 C87 C88 C89 2.3(15) . . . . ? C87 C88 C89 C90 -4.3(15) . . . . ? C87 C88 C89 C92 177.9(9) . . . . ? C88 C89 C90 C91 2.1(12) . . . . ? C92 C89 C90 C91 179.8(8) . . . . ? C87 C86 C91 C90 -4.2(12) . . . . ? C69 C86 C91 C90 178.4(7) . . . . ? C89 C90 C91 C86 2.1(12) . . . . ? C90 C89 C92 C95 9.7(12) . . . . ? C88 C89 C92 C95 -172.6(9) . . . . ? C90 C89 C92 C93 127.9(9) . . . . ? C88 C89 C92 C93 -54.4(11) . . . . ? C90 C89 C92 C94 -111.1(9) . . . . ? C88 C89 C92 C94 66.6(11) . . . . ? O53 C59 C96 C97 31.3(8) . . . . ? C106 C59 C96 C97 -86.1(8) . . . . ? C72 C59 C96 C97 148.1(6) . . . . ? O53 C59 C96 C101 -154.0(6) . . . . ? C106 C59 C96 C101 88.6(8) . . . . ? C72 C59 C96 C101 -37.1(9) . . . . ? C101 C96 C97 C98 2.3(10) . . . . ? C59 C96 C97 C98 177.2(6) . . . . ? C96 C97 C98 C99 -2.3(11) . . . . ? C97 C98 C99 C100 1.0(10) . . . . ? C97 C98 C99 C102 -177.3(7) . . . . ? C98 C99 C100 C101 0.3(10) . . . . ? C102 C99 C100 C101 178.6(7) . . . . ? C99 C100 C101 C96 -0.2(11) . . . . ? C97 C96 C101 C100 -1.1(10) . . . . ? C59 C96 C101 C100 -176.0(6) . . . . ? C98 C99 C102 C104 115.4(8) . . . . ? C100 C99 C102 C104 -62.8(9) . . . . ? C98 C99 C102 C103 -5.3(10) . . . . ? C100 C99 C102 C103 176.5(7) . . . . ? C98 C99 C102 C105 -125.7(8) . . . . ? C100 C99 C102 C105 56.1(9) . . . . ? O53 C59 C106 C107 -7.6(10) . . . . ? C96 C59 C106 C107 106.8(8) . . . . ? C72 C59 C106 C107 -126.4(7) . . . . ? O53 C59 C106 C111 175.6(6) . . . . ? C96 C59 C106 C111 -70.0(8) . . . . ? C72 C59 C106 C111 56.8(9) . . . . ? C111 C106 C107 C108 -1.6(11) . . . . ? C59 C106 C107 C108 -178.5(7) . . . . ? C106 C107 C108 C109 1.2(12) . . . . ? C107 C108 C109 C110 -0.3(12) . . . . ? C107 C108 C109 C112 176.3(7) . . . . ? C108 C109 C110 C111 -0.1(12) . . . . ? C112 C109 C110 C111 -176.7(7) . . . . ? C109 C110 C111 C106 -0.4(12) . . . . ? C107 C106 C111 C110 1.3(11) . . . . ? C59 C106 C111 C110 178.2(7) . . . . ? C108 C109 C112 C113 8.2(11) . . . . ? C110 C109 C112 C113 -175.3(8) . . . . ? C108 C109 C112 C115 128.1(9) . . . . ? C110 C109 C112 C115 -55.4(10) . . . . ? C108 C109 C112 C114 -110.6(13) . . . . ? C110 C109 C112 C114 65.9(14) . . . . ? C401 C402 C403 C404 68(4) . . . . ? C402 C403 C404 C405 175(3) . . . . ? C403 C404 C405 C406 -179(3) . . . . ? C404 C405 C406 C407 180.0(17) . . . . ? C408 C409 C410 O410 -23(5) . . . . ? C408 C409 C410 C411 170(3) . . . . ? O410 C410 C411 C412 20(5) . . . . ? C409 C410 C411 C412 -175(3) . . . . ? C510 C501 C502 C503 87(43) . . . . ? C509 C501 C502 C503 -150(47) . . . . ? C510 C501 C502 C509 -123(8) . . . . ? C503 C501 C502 C509 150(47) . . . . ? C509 C501 C502 C510 123(8) . . . . ? C503 C501 C502 C510 -87(43) . . . . ? C501 C502 C503 C504 149(37) . . . . ? C509 C502 C503 C504 -2(13) . . . . ? C510 C502 C503 C504 -120(12) . . . . ? C501 C502 C503 C510 -91(43) . . . . ? C509 C502 C503 C510 118(5) . . . . ? C501 C502 C503 C509 151(45) . . . . ? C510 C502 C503 C509 -118(5) . . . . ? C509 C502 C503 C501 -151(45) . . . . ? C510 C502 C503 C501 91(43) . . . . ? C510 C501 C503 C502 -85(43) . . . . ? C509 C501 C503 C502 27(42) . . . . ? C502 C501 C503 C504 -36(43) . . . . ? C510 C501 C503 C504 -122(11) . . . . ? C509 C501 C503 C504 -9(9) . . . . ? C502 C501 C503 C510 85(43) . . . . ? C509 C501 C503 C510 112(4) . . . . ? C502 C501 C503 C509 -27(42) . . . . ? C510 C501 C503 C509 -112(4) . . . . ? C502 C503 C504 C505 -179(9) . . . . ? C510 C503 C504 C505 89(10) . . . . ? C509 C503 C504 C505 179(6) . . . . ? C501 C503 C504 C505 -173(6) . . . . ? C503 C504 C505 C506 -139(8) . . . . ? C504 C505 C506 C507 -170(8) . . . . ? C505 C506 C507 C508 -8(29) . . . . ? C506 C507 C508 C514 96(22) . . . 3_456 ? C501 C502 C509 C503 -173(11) . . . . ? C510 C502 C509 C503 72(7) . . . . ? C503 C502 C509 C501 173(11) . . . . ? C510 C502 C509 C501 -115(11) . . . . ? C504 C503 C509 C502 179(8) . . . . ? C510 C503 C509 C502 -49(5) . . . . ? C501 C503 C509 C502 4(6) . . . . ? C502 C503 C509 C501 -4(6) . . . . ? C504 C503 C509 C501 175(5) . . . . ? C510 C503 C509 C501 -52(4) . . . . ? C510 C501 C509 C502 39(7) . . . . ? C503 C501 C509 C502 -5(8) . . . . ? C502 C501 C509 C503 5(8) . . . . ? C510 C501 C509 C503 44(3) . . . . ? C501 C502 C510 C503 166(10) . . . . ? C509 C502 C510 C503 -78(7) . . . . ? C501 C502 C510 C511 -104(9) . . . . ? C503 C502 C510 C511 90(8) . . . . ? C509 C502 C510 C511 12(12) . . . . ? C503 C502 C510 C501 -166(10) . . . . ? C509 C502 C510 C501 116(11) . . . . ? C504 C503 C510 C502 136(10) . . . . ? C509 C503 C510 C502 43(4) . . . . ? C501 C503 C510 C502 -7(5) . . . . ? C502 C503 C510 C511 -130(6) . . . . ? C504 C503 C510 C511 5(11) . . . . ? C509 C503 C510 C511 -87(5) . . . . ? C501 C503 C510 C511 -137(5) . . . . ? C502 C503 C510 C501 7(5) . . . . ? C504 C503 C510 C501 143(8) . . . . ? C509 C503 C510 C501 50(3) . . . . ? C509 C501 C510 C502 -37(7) . . . . ? C503 C501 C510 C502 11(8) . . . . ? C502 C501 C510 C503 -11(8) . . . . ? C509 C501 C510 C503 -48(3) . . . . ? C502 C501 C510 C511 109(9) . . . . ? C509 C501 C510 C511 72(6) . . . . ? C503 C501 C510 C511 120(7) . . . . ? C502 C510 C511 C512 -168(7) . . . . ? C503 C510 C511 C512 -109(5) . . . . ? C501 C510 C511 C512 148(5) . . . . ? C510 C511 C512 C513 180(4) . . . . ? C511 C512 C513 C514 -176(3) . . . . ? C512 C513 C514 C508 -167(4) . . . 3_556 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.492 _refine_diff_density_min -0.263 _refine_diff_density_rms 0.067