data_lev5l1m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C72 H80 O8), C H4 O' _chemical_formula_sum 'C145 H164 O17 ' _chemical_formula_weight 2178.76 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 Monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 17.7305(12) _cell_length_b 17.6079(12) _cell_length_c 20.3449(13) _cell_angle_alpha 90.00 _cell_angle_beta 93.1010(10) _cell_angle_gamma 90.00 _cell_volume 6342.3(7) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.141 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2340 _exptl_absorpt_coefficient_mu 0.073 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9699 _exptl_absorpt_correction_T_max 0.9819 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 70071 _diffrn_reflns_av_R_equivalents 0.0312 _diffrn_reflns_av_sigmaI/netI 0.0264 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 27.00 _reflns_number_total 13838 _reflns_number_gt 10753 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1132P)^2^+3.3280P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13838 _refine_ls_number_parameters 790 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0903 _refine_ls_R_factor_gt 0.0727 _refine_ls_wR_factor_ref 0.2081 _refine_ls_wR_factor_gt 0.1963 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.79517(10) 0.11023(11) 0.26927(9) 0.0290(4) Uani 1 1 d . . . C2 C 0.83212(11) 0.14319(11) 0.32564(9) 0.0316(4) Uani 1 1 d . . . C3 C 0.82563(12) 0.10821(12) 0.38595(10) 0.0374(5) Uani 1 1 d . . . H3 H 0.8527 0.1285 0.4235 0.045 Uiso 1 1 calc R . . C4 C 0.78052(13) 0.04390(12) 0.39351(10) 0.0398(5) Uani 1 1 d . . . C5 C 0.74368(12) 0.01441(11) 0.33762(10) 0.0343(4) Uani 1 1 d . . . H5 H 0.7108 -0.0277 0.3421 0.041 Uiso 1 1 calc R . . C6 C 0.75277(10) 0.04384(11) 0.27496(9) 0.0288(4) Uani 1 1 d . . . C7 C 0.71798(10) -0.00301(10) 0.21611(9) 0.0284(4) Uani 1 1 d . . . C8 C 0.83483(10) -0.04751(11) 0.15753(9) 0.0294(4) Uani 1 1 d . . . C9 C 0.76732(10) -0.00540(10) 0.15623(9) 0.0281(4) Uani 1 1 d . . . C10 C 0.74319(10) 0.02849(10) 0.09689(9) 0.0286(4) Uani 1 1 d . . . H10 H 0.6986 0.0585 0.0957 0.034 Uiso 1 1 calc R . . C11 C 0.78102(10) 0.02054(11) 0.03946(9) 0.0299(4) Uani 1 1 d . . . C12 C 0.84657(11) -0.02304(11) 0.04241(9) 0.0321(4) Uani 1 1 d . . . H12 H 0.8725 -0.0308 0.0033 0.039 Uiso 1 1 calc R . . C13 C 0.87541(10) -0.05567(11) 0.10090(10) 0.0319(4) Uani 1 1 d . . . C14 C 0.95200(11) -0.09815(13) 0.10003(10) 0.0366(4) Uani 1 1 d . . . C15 C 1.02934(11) 0.00326(12) 0.16308(11) 0.0376(5) Uani 1 1 d . . . C16 C 1.00597(11) -0.07252(12) 0.15781(10) 0.0349(4) Uani 1 1 d . . . C17 C 1.03583(11) -0.12449(12) 0.20375(10) 0.0366(4) Uani 1 1 d . . . H17 H 1.0211 -0.1763 0.2000 0.044 Uiso 1 1 calc R . . C18 C 1.08628(12) -0.10306(12) 0.25468(11) 0.0397(5) Uani 1 1 d . . . C19 C 1.10654(12) -0.02721(12) 0.25922(12) 0.0418(5) Uani 1 1 d . . . H19 H 1.1398 -0.0115 0.2948 0.050 Uiso 1 1 calc R . . C20 C 1.08010(11) 0.02682(12) 0.21380(11) 0.0395(5) Uani 1 1 d . . . C21 C 1.11210(12) 0.10862(13) 0.21476(12) 0.0437(5) Uani 1 1 d . . . C22 C 0.99223(11) 0.16320(11) 0.26859(11) 0.0365(4) Uani 1 1 d . . . C23 C 1.05341(11) 0.17089(12) 0.22847(11) 0.0387(5) Uani 1 1 d . . . C24 C 1.06248(12) 0.23970(12) 0.19597(12) 0.0415(5) Uani 1 1 d . . . H24 H 1.1061 0.2468 0.1715 0.050 Uiso 1 1 calc R . . C25 C 1.01052(12) 0.29800(12) 0.19798(11) 0.0381(5) Uani 1 1 d . . . C26 C 0.94875(12) 0.28742(11) 0.23637(11) 0.0362(4) Uani 1 1 d . . . H26 H 0.9121 0.3266 0.2379 0.043 Uiso 1 1 calc R . . C27 C 0.93867(11) 0.22150(11) 0.27267(10) 0.0334(4) Uani 1 1 d . . . C28 C 0.87342(12) 0.22022(11) 0.31991(10) 0.0342(4) Uani 1 1 d . . . C29 C 0.75288(15) 0.19056(13) 0.17931(12) 0.0497(6) Uani 1 1 d . . . H29A H 0.7102 0.1607 0.1609 0.075 Uiso 1 1 calc R . . H29B H 0.7749 0.2198 0.1441 0.075 Uiso 1 1 calc R . . H29C H 0.7353 0.2254 0.2128 0.075 Uiso 1 1 calc R . . C30 C 0.77553(18) 0.00732(15) 0.46190(11) 0.0565(7) Uani 1 1 d . . . C31 C 0.74103(19) 0.0652(2) 0.50854(14) 0.0773(10) Uani 1 1 d . . . H31A H 0.7378 0.0425 0.5523 0.116 Uiso 1 1 calc R . . H31B H 0.6903 0.0794 0.4912 0.116 Uiso 1 1 calc R . . H31C H 0.7730 0.1106 0.5118 0.116 Uiso 1 1 calc R . . C32 C 0.8531(2) -0.0145(2) 0.48875(15) 0.0809(10) Uani 1 1 d . . . H32A H 0.8752 -0.0511 0.4590 0.121 Uiso 1 1 calc R . . H32B H 0.8496 -0.0375 0.5323 0.121 Uiso 1 1 calc R . . H32C H 0.8850 0.0308 0.4924 0.121 Uiso 1 1 calc R . . C33 C 0.7236(4) -0.0619(3) 0.45953(17) 0.137(2) Uani 1 1 d . . . H33A H 0.7453 -0.1017 0.4327 0.206 Uiso 1 1 calc R . . H33B H 0.6738 -0.0474 0.4401 0.206 Uiso 1 1 calc R . . H33C H 0.7182 -0.0810 0.5043 0.206 Uiso 1 1 calc R . . C34 C 0.63613(10) 0.02050(11) 0.19748(9) 0.0312(4) Uani 1 1 d . . . C35 C 0.60118(12) 0.08019(12) 0.22784(11) 0.0395(5) Uani 1 1 d . . . H35 H 0.6287 0.1096 0.2601 0.047 Uiso 1 1 calc R . . C36 C 0.52584(14) 0.09739(14) 0.21144(13) 0.0503(6) Uani 1 1 d . . . H36 H 0.5022 0.1383 0.2327 0.060 Uiso 1 1 calc R . . C37 C 0.48532(13) 0.05547(16) 0.16461(14) 0.0532(6) Uani 1 1 d . . . H37 H 0.4341 0.0678 0.1532 0.064 Uiso 1 1 calc R . . C38 C 0.51954(12) -0.00460(15) 0.13439(12) 0.0486(6) Uani 1 1 d . . . H38 H 0.4918 -0.0337 0.1021 0.058 Uiso 1 1 calc R . . C39 C 0.59409(11) -0.02256(13) 0.15104(10) 0.0374(4) Uani 1 1 d . . . H39 H 0.6169 -0.0646 0.1307 0.045 Uiso 1 1 calc R . . C40 C 0.89566(12) -0.05586(14) 0.26929(10) 0.0423(5) Uani 1 1 d . . . H40A H 0.9143 -0.0058 0.2568 0.063 Uiso 1 1 calc R . . H40B H 0.9383 -0.0879 0.2845 0.063 Uiso 1 1 calc R . . H40C H 0.8608 -0.0501 0.3048 0.063 Uiso 1 1 calc R . . C41 C 0.74979(11) 0.05851(12) -0.02450(10) 0.0362(4) Uani 1 1 d . . . C42 C 0.7349(3) 0.1429(2) -0.01163(16) 0.1055(16) Uani 1 1 d . . . H42A H 0.7806 0.1662 0.0088 0.158 Uiso 1 1 calc R . . H42B H 0.6934 0.1479 0.0179 0.158 Uiso 1 1 calc R . . H42C H 0.7214 0.1684 -0.0534 0.158 Uiso 1 1 calc R . . C43 C 0.6781(2) 0.0201(3) -0.04788(18) 0.1087(17) Uani 1 1 d . . . H43A H 0.6561 0.0468 -0.0866 0.163 Uiso 1 1 calc R . . H43B H 0.6424 0.0209 -0.0128 0.163 Uiso 1 1 calc R . . H43C H 0.6888 -0.0327 -0.0596 0.163 Uiso 1 1 calc R . . C44 C 0.80528(17) 0.0580(2) -0.07795(14) 0.0752(10) Uani 1 1 d . . . H44A H 0.8127 0.0058 -0.0929 0.113 Uiso 1 1 calc R . . H44B H 0.8536 0.0789 -0.0607 0.113 Uiso 1 1 calc R . . H44C H 0.7856 0.0891 -0.1150 0.113 Uiso 1 1 calc R . . C45 C 0.94145(12) -0.18426(13) 0.09783(10) 0.0408(5) Uani 1 1 d . . . C46 C 0.87768(14) -0.22054(13) 0.11849(11) 0.0460(5) Uani 1 1 d . . . H46 H 0.8370 -0.1911 0.1333 0.055 Uiso 1 1 calc R . . C47 C 0.87207(18) -0.29921(15) 0.11789(14) 0.0586(7) Uani 1 1 d . . . H47 H 0.8280 -0.3230 0.1326 0.070 Uiso 1 1 calc R . . C48 C 0.9300(2) -0.34272(17) 0.09614(15) 0.0679(8) Uani 1 1 d . . . H48 H 0.9264 -0.3965 0.0960 0.081 Uiso 1 1 calc R . . C49 C 0.99293(19) -0.30769(18) 0.07468(15) 0.0693(9) Uani 1 1 d . . . H49 H 1.0328 -0.3377 0.0592 0.083 Uiso 1 1 calc R . . C50 C 0.99970(15) -0.22896(16) 0.07515(13) 0.0562(7) Uani 1 1 d . . . H50 H 1.0439 -0.2056 0.0601 0.067 Uiso 1 1 calc R . . C51 C 0.94880(12) 0.10594(13) 0.11412(12) 0.0428(5) Uani 1 1 d . . . H51A H 0.9157 0.0899 0.1486 0.064 Uiso 1 1 calc R . . H51B H 0.9199 0.1078 0.0717 0.064 Uiso 1 1 calc R . . H51C H 0.9693 0.1564 0.1247 0.064 Uiso 1 1 calc R . . C52 C 1.11961(15) -0.16025(14) 0.30530(14) 0.0558(7) Uani 1 1 d . . . C53 C 1.0905(2) -0.23938(17) 0.29509(19) 0.0898(12) Uani 1 1 d . . . H53A H 1.1024 -0.2570 0.2511 0.135 Uiso 1 1 calc R . . H53B H 1.0357 -0.2399 0.2990 0.135 Uiso 1 1 calc R . . H53C H 1.1145 -0.2730 0.3284 0.135 Uiso 1 1 calc R . . C54 C 1.2035(2) -0.1588(3) 0.3057(4) 0.156(3) Uani 1 1 d . . . H54A H 1.2245 -0.1916 0.3411 0.234 Uiso 1 1 calc R . . H54B H 1.2215 -0.1067 0.3130 0.234 Uiso 1 1 calc R . . H54C H 1.2199 -0.1772 0.2633 0.234 Uiso 1 1 calc R . . C55 C 1.0977(4) -0.1348(2) 0.37488(19) 0.124(2) Uani 1 1 d . . . H55A H 1.1211 -0.1689 0.4081 0.186 Uiso 1 1 calc R . . H55B H 1.0426 -0.1366 0.3772 0.186 Uiso 1 1 calc R . . H55C H 1.1154 -0.0827 0.3832 0.186 Uiso 1 1 calc R . . C56 C 1.18275(13) 0.11697(14) 0.26065(15) 0.0528(6) Uani 1 1 d . . . C57 C 1.24766(14) 0.07676(17) 0.24515(18) 0.0659(8) Uani 1 1 d . . . H57 H 1.2463 0.0449 0.2074 0.079 Uiso 1 1 calc R . . C58 C 1.31326(16) 0.0829(2) 0.2839(2) 0.0806(10) Uani 1 1 d . . . H58 H 1.3570 0.0555 0.2728 0.097 Uiso 1 1 calc R . . C59 C 1.31564(18) 0.1286(2) 0.3386(2) 0.0928(13) Uani 1 1 d . . . H59 H 1.3609 0.1321 0.3656 0.111 Uiso 1 1 calc R . . C60 C 1.2527(2) 0.1696(2) 0.3548(2) 0.0863(11) Uani 1 1 d . . . H60 H 1.2546 0.2015 0.3925 0.104 Uiso 1 1 calc R . . C61 C 1.18659(16) 0.16344(18) 0.31483(16) 0.0649(8) Uani 1 1 d . . . H61 H 1.1434 0.1920 0.3253 0.078 Uiso 1 1 calc R . . C62 C 1.01474(16) 0.08102(15) 0.36271(13) 0.0556(6) Uani 1 1 d . . . H62A H 1.0695 0.0864 0.3604 0.083 Uiso 1 1 calc R . . H62B H 1.0029 0.0294 0.3770 0.083 Uiso 1 1 calc R . . H62C H 0.9964 0.1178 0.3943 0.083 Uiso 1 1 calc R . . C63 C 1.01897(14) 0.36989(13) 0.15637(14) 0.0495(6) Uani 1 1 d . . . C64 C 1.0002(8) 0.3493(4) 0.0873(3) 0.120(6) Uani 0.615(12) 1 d P . . H64A H 0.9472 0.3336 0.0823 0.180 Uiso 0.615(12) 1 calc PR . . H64B H 1.0326 0.3073 0.0745 0.180 Uiso 0.615(12) 1 calc PR . . H64C H 1.0084 0.3933 0.0590 0.180 Uiso 0.615(12) 1 calc PR . . C65 C 1.1024(3) 0.3956(4) 0.1630(8) 0.130(6) Uani 0.615(12) 1 d P . . H65A H 1.1097 0.4392 0.1342 0.196 Uiso 0.615(12) 1 calc PR . . H65B H 1.1350 0.3537 0.1503 0.196 Uiso 0.615(12) 1 calc PR . . H65C H 1.1154 0.4100 0.2088 0.196 Uiso 0.615(12) 1 calc PR . . C66 C 0.9719(4) 0.4334(3) 0.1779(3) 0.0625(19) Uani 0.615(12) 1 d P . . H66A H 0.9817 0.4786 0.1515 0.094 Uiso 0.615(12) 1 calc PR . . H66B H 0.9844 0.4444 0.2244 0.094 Uiso 0.615(12) 1 calc PR . . H66C H 0.9185 0.4196 0.1720 0.094 Uiso 0.615(12) 1 calc PR . . C64A C 1.0806(5) 0.3690(5) 0.1098(5) 0.060(3) Uani 0.385(12) 1 d P . . H64D H 1.0816 0.4177 0.0865 0.090 Uiso 0.385(12) 1 calc PR . . H64E H 1.0718 0.3278 0.0779 0.090 Uiso 0.385(12) 1 calc PR . . H64F H 1.1291 0.3609 0.1343 0.090 Uiso 0.385(12) 1 calc PR . . C65A C 1.0231(16) 0.4388(7) 0.1988(10) 0.152(11) Uani 0.385(12) 1 d P . . H65D H 1.0272 0.4841 0.1712 0.228 Uiso 0.385(12) 1 calc PR . . H65E H 1.0674 0.4354 0.2296 0.228 Uiso 0.385(12) 1 calc PR . . H65F H 0.9773 0.4423 0.2235 0.228 Uiso 0.385(12) 1 calc PR . . C66A C 0.9438(6) 0.3788(9) 0.1104(8) 0.115(7) Uani 0.385(12) 1 d P . . H66D H 0.9512 0.4181 0.0773 0.172 Uiso 0.385(12) 1 calc PR . . H66E H 0.9019 0.3933 0.1373 0.172 Uiso 0.385(12) 1 calc PR . . H66F H 0.9321 0.3304 0.0884 0.172 Uiso 0.385(12) 1 calc PR . . C67 C 0.90231(15) 0.25300(12) 0.38710(11) 0.0454(5) Uani 1 1 d . . . C68 C 0.97794(19) 0.26762(17) 0.40307(14) 0.0658(8) Uani 1 1 d . . . H68 H 1.0149 0.2549 0.3728 0.079 Uiso 1 1 calc R . . C69 C 1.0001(3) 0.3007(2) 0.46290(19) 0.0992(14) Uani 1 1 d . . . H69 H 1.0523 0.3091 0.4737 0.119 Uiso 1 1 calc R . . C70 C 0.9478(3) 0.3215(2) 0.50665(18) 0.1108(17) Uani 1 1 d . . . H70 H 0.9634 0.3450 0.5472 0.133 Uiso 1 1 calc R . . C71 C 0.8733(3) 0.30823(18) 0.49150(16) 0.0902(13) Uani 1 1 d . . . H71 H 0.8369 0.3221 0.5219 0.108 Uiso 1 1 calc R . . C72 C 0.8499(2) 0.27451(15) 0.43191(13) 0.0623(8) Uani 1 1 d . . . H72 H 0.7976 0.2661 0.4218 0.075 Uiso 1 1 calc R . . C73 C 1.1977(4) 0.2143(4) 0.0370(3) 0.0688(16) Uani 0.50 1 d P . . H73A H 1.1449 0.2152 0.0490 0.103 Uiso 0.50 1 calc PR . . H73B H 1.2047 0.1734 0.0052 0.103 Uiso 0.50 1 calc PR . . H73C H 1.2105 0.2630 0.0172 0.103 Uiso 0.50 1 calc PR . . O1 O 0.80874(8) 0.14065(8) 0.20865(7) 0.0357(3) Uani 1 1 d . . . O2 O 0.70928(7) -0.08105(7) 0.23738(7) 0.0316(3) Uani 1 1 d . . . H2 H 0.7515 -0.1029 0.2386 0.047 Uiso 1 1 calc R . . O3 O 0.85649(8) -0.09106(8) 0.21291(6) 0.0346(3) Uani 1 1 d . . . O4 O 0.98812(9) -0.07941(11) 0.04037(7) 0.0493(4) Uani 1 1 d . . . H4 H 1.0022 -0.0339 0.0418 0.074 Uiso 1 1 calc R . . O5 O 1.01078(9) 0.05185(9) 0.11020(8) 0.0458(4) Uani 1 1 d . . . O6 O 1.14071(9) 0.12119(10) 0.15020(9) 0.0529(4) Uani 1 1 d . . . H6 H 1.1061 0.1133 0.1212 0.079 Uiso 1 1 d R . . O7 O 0.97898(8) 0.09465(8) 0.29938(8) 0.0421(4) Uani 1 1 d . . . O8 O 0.81310(8) 0.26878(8) 0.29622(7) 0.0369(3) Uani 1 1 d . . . H8 H 0.8265 0.3143 0.3006 0.055 Uiso 1 1 calc R . . O9 O 1.2451(3) 0.2017(3) 0.0938(2) 0.0953(18) Uani 0.50 1 d P . . H9 H 1.2233 0.1731 0.1198 0.143 Uiso 0.50 1 d PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0297(9) 0.0289(9) 0.0281(9) 0.0002(7) 0.0003(7) -0.0001(7) C2 0.0331(10) 0.0284(9) 0.0330(10) -0.0023(7) -0.0011(8) -0.0025(7) C3 0.0462(12) 0.0347(10) 0.0304(10) -0.0033(8) -0.0060(9) -0.0060(9) C4 0.0531(13) 0.0364(11) 0.0299(10) 0.0015(8) 0.0015(9) -0.0060(9) C5 0.0380(10) 0.0313(10) 0.0338(10) 0.0004(8) 0.0024(8) -0.0066(8) C6 0.0280(9) 0.0289(9) 0.0292(9) -0.0018(7) -0.0008(7) 0.0000(7) C7 0.0270(9) 0.0267(9) 0.0311(9) -0.0006(7) -0.0017(7) -0.0012(7) C8 0.0254(9) 0.0326(10) 0.0294(9) 0.0007(7) -0.0058(7) 0.0006(7) C9 0.0247(8) 0.0284(9) 0.0307(9) -0.0035(7) -0.0032(7) -0.0019(7) C10 0.0234(8) 0.0282(9) 0.0338(9) -0.0018(7) -0.0039(7) 0.0008(7) C11 0.0251(9) 0.0325(9) 0.0316(9) 0.0006(7) -0.0050(7) 0.0004(7) C12 0.0273(9) 0.0389(10) 0.0299(9) -0.0022(8) -0.0006(7) 0.0029(8) C13 0.0244(9) 0.0375(10) 0.0333(10) -0.0017(8) -0.0042(7) 0.0041(8) C14 0.0290(10) 0.0489(12) 0.0317(10) 0.0012(8) -0.0006(8) 0.0106(9) C15 0.0247(9) 0.0426(11) 0.0455(12) 0.0089(9) 0.0012(8) 0.0084(8) C16 0.0234(9) 0.0439(11) 0.0370(10) 0.0023(8) -0.0019(8) 0.0071(8) C17 0.0285(10) 0.0380(11) 0.0425(11) 0.0014(9) -0.0055(8) 0.0040(8) C18 0.0313(10) 0.0377(11) 0.0485(12) 0.0027(9) -0.0105(9) 0.0057(8) C19 0.0314(10) 0.0370(11) 0.0554(13) 0.0010(10) -0.0120(9) 0.0035(8) C20 0.0254(9) 0.0380(11) 0.0547(13) 0.0041(9) -0.0012(9) 0.0064(8) C21 0.0301(10) 0.0376(11) 0.0631(14) 0.0071(10) -0.0011(10) 0.0022(9) C22 0.0330(10) 0.0300(10) 0.0453(11) 0.0037(8) -0.0088(8) -0.0029(8) C23 0.0277(10) 0.0337(10) 0.0539(13) 0.0032(9) -0.0047(9) -0.0007(8) C24 0.0288(10) 0.0351(11) 0.0607(14) 0.0002(10) 0.0034(9) -0.0037(8) C25 0.0348(10) 0.0293(10) 0.0499(12) 0.0008(9) 0.0010(9) -0.0038(8) C26 0.0340(10) 0.0272(9) 0.0470(12) -0.0009(8) -0.0013(9) 0.0004(8) C27 0.0303(9) 0.0309(10) 0.0380(10) -0.0011(8) -0.0061(8) -0.0056(8) C28 0.0375(10) 0.0281(9) 0.0364(10) -0.0013(8) -0.0039(8) -0.0034(8) C29 0.0655(16) 0.0372(12) 0.0443(12) 0.0086(9) -0.0155(11) -0.0056(11) C30 0.0860(19) 0.0508(14) 0.0314(11) 0.0067(10) -0.0072(12) -0.0224(13) C31 0.074(2) 0.120(3) 0.0391(14) 0.0100(16) 0.0115(13) 0.0015(19) C32 0.106(3) 0.086(2) 0.0501(16) 0.0234(16) -0.0008(16) 0.027(2) C33 0.239(6) 0.122(3) 0.0464(18) 0.034(2) -0.024(3) -0.117(4) C34 0.0265(9) 0.0345(10) 0.0327(9) 0.0036(8) 0.0026(7) -0.0008(7) C35 0.0362(11) 0.0386(11) 0.0438(12) -0.0019(9) 0.0028(9) 0.0026(9) C36 0.0396(12) 0.0482(13) 0.0636(15) 0.0015(11) 0.0073(11) 0.0115(10) C37 0.0285(11) 0.0661(16) 0.0646(16) 0.0090(13) -0.0020(10) 0.0074(10) C38 0.0318(11) 0.0622(15) 0.0508(13) -0.0007(11) -0.0073(10) -0.0031(10) C39 0.0294(10) 0.0438(11) 0.0387(11) -0.0018(9) -0.0006(8) -0.0020(8) C40 0.0347(11) 0.0595(14) 0.0313(10) -0.0023(9) -0.0089(8) 0.0042(10) C41 0.0309(10) 0.0456(11) 0.0316(10) 0.0057(8) -0.0031(8) 0.0076(8) C42 0.184(5) 0.078(2) 0.0528(18) 0.0148(16) -0.003(2) 0.067(3) C43 0.074(2) 0.168(4) 0.077(2) 0.066(3) -0.0499(18) -0.060(2) C44 0.0548(16) 0.120(3) 0.0510(15) 0.0364(17) 0.0090(13) 0.0309(17) C45 0.0377(11) 0.0508(13) 0.0324(10) -0.0072(9) -0.0120(8) 0.0157(9) C46 0.0491(13) 0.0445(12) 0.0434(12) -0.0038(10) -0.0067(10) 0.0118(10) C47 0.0722(18) 0.0436(13) 0.0581(15) -0.0024(11) -0.0135(13) 0.0100(12) C48 0.082(2) 0.0476(15) 0.0710(18) -0.0115(13) -0.0264(16) 0.0229(15) C49 0.0680(19) 0.0703(19) 0.0668(17) -0.0261(15) -0.0227(15) 0.0414(16) C50 0.0466(13) 0.0695(17) 0.0511(14) -0.0175(12) -0.0118(11) 0.0243(12) C51 0.0332(11) 0.0372(11) 0.0567(13) 0.0050(10) -0.0092(10) 0.0080(9) C52 0.0596(15) 0.0379(12) 0.0658(16) 0.0052(11) -0.0340(13) 0.0033(11) C53 0.119(3) 0.0481(16) 0.096(2) 0.0146(16) -0.057(2) -0.0031(17) C54 0.065(2) 0.110(3) 0.282(7) 0.097(4) -0.082(3) -0.007(2) C55 0.224(6) 0.068(2) 0.072(2) 0.0134(18) -0.059(3) 0.009(3) C56 0.0323(11) 0.0396(12) 0.0851(19) 0.0117(12) -0.0096(11) -0.0048(9) C57 0.0318(12) 0.0577(16) 0.107(2) 0.0108(16) -0.0037(13) 0.0003(11) C58 0.0361(14) 0.079(2) 0.124(3) 0.022(2) -0.0139(17) -0.0023(14) C59 0.0413(16) 0.108(3) 0.125(3) 0.035(3) -0.0354(19) -0.0143(17) C60 0.065(2) 0.088(2) 0.102(3) 0.004(2) -0.0324(18) -0.0153(18) C61 0.0429(14) 0.0634(17) 0.086(2) 0.0064(15) -0.0164(13) -0.0052(12) C62 0.0571(15) 0.0509(14) 0.0571(15) 0.0177(12) -0.0107(12) 0.0029(12) C63 0.0519(14) 0.0307(11) 0.0676(16) 0.0058(10) 0.0206(12) 0.0012(10) C64 0.254(17) 0.055(3) 0.051(3) 0.012(2) 0.006(5) 0.010(5) C65 0.047(3) 0.061(4) 0.284(17) 0.070(7) 0.012(5) -0.011(3) C66 0.080(4) 0.034(3) 0.077(4) 0.022(3) 0.037(3) 0.016(3) C64A 0.050(5) 0.060(5) 0.072(6) 0.021(4) 0.015(4) 0.008(4) C65A 0.27(3) 0.052(6) 0.146(15) -0.034(7) 0.145(17) -0.066(12) C66A 0.062(6) 0.132(12) 0.150(13) 0.099(11) 0.008(6) 0.007(6) C67 0.0675(15) 0.0305(10) 0.0373(11) -0.0035(9) -0.0047(10) -0.0123(10) C68 0.0778(19) 0.0614(17) 0.0555(16) -0.0024(13) -0.0225(14) -0.0264(14) C69 0.132(3) 0.094(3) 0.066(2) -0.0033(19) -0.040(2) -0.055(3) C70 0.199(5) 0.080(2) 0.0505(19) -0.0179(17) -0.021(3) -0.065(3) C71 0.167(4) 0.0567(18) 0.0477(16) -0.0173(14) 0.014(2) -0.027(2) C72 0.100(2) 0.0425(13) 0.0446(14) -0.0086(11) 0.0086(14) -0.0138(14) C73 0.098(5) 0.064(4) 0.045(3) 0.003(3) 0.008(3) -0.010(3) O1 0.0428(8) 0.0347(7) 0.0296(7) 0.0028(5) 0.0004(6) -0.0063(6) O2 0.0297(7) 0.0266(7) 0.0383(7) -0.0002(5) -0.0004(6) -0.0012(5) O3 0.0318(7) 0.0409(8) 0.0301(7) 0.0038(6) -0.0068(5) 0.0021(6) O4 0.0351(8) 0.0768(12) 0.0363(8) 0.0087(8) 0.0059(6) 0.0186(8) O5 0.0358(8) 0.0499(9) 0.0518(9) 0.0173(7) 0.0031(7) 0.0141(7) O6 0.0404(9) 0.0469(9) 0.0723(12) 0.0094(8) 0.0115(8) 0.0073(7) O7 0.0388(8) 0.0335(8) 0.0533(9) 0.0104(7) -0.0052(7) 0.0005(6) O8 0.0361(7) 0.0274(7) 0.0473(8) -0.0014(6) 0.0020(6) -0.0018(6) O9 0.091(3) 0.147(5) 0.047(2) 0.004(3) -0.001(2) -0.077(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.378(2) . ? C1 C6 1.398(3) . ? C1 C2 1.414(3) . ? C2 C3 1.383(3) . ? C2 C28 1.549(3) . ? C3 C4 1.400(3) . ? C3 H3 0.9500 . ? C4 C5 1.382(3) . ? C4 C30 1.540(3) . ? C5 C6 1.394(3) . ? C5 H5 0.9500 . ? C6 C7 1.554(3) . ? C7 O2 1.451(2) . ? C7 C34 1.537(3) . ? C7 C9 1.538(3) . ? C8 C13 1.398(3) . ? C8 O3 1.399(2) . ? C8 C9 1.407(3) . ? C9 C10 1.393(3) . ? C10 C11 1.385(3) . ? C10 H10 0.9500 . ? C11 C12 1.391(3) . ? C11 C41 1.539(3) . ? C12 C13 1.393(3) . ? C12 H12 0.9500 . ? C13 C14 1.551(3) . ? C14 O4 1.441(3) . ? C14 C45 1.528(3) . ? C14 C16 1.543(3) . ? C15 C20 1.395(3) . ? C15 C16 1.400(3) . ? C15 O5 1.400(2) . ? C16 C17 1.392(3) . ? C17 C18 1.384(3) . ? C17 H17 0.9500 . ? C18 C19 1.385(3) . ? C18 C52 1.536(3) . ? C19 C20 1.390(3) . ? C19 H19 0.9500 . ? C20 C21 1.548(3) . ? C21 O6 1.450(3) . ? C21 C56 1.528(3) . ? C21 C23 1.547(3) . ? C22 O7 1.386(2) . ? C22 C23 1.399(3) . ? C22 C27 1.404(3) . ? C23 C24 1.394(3) . ? C24 C25 1.382(3) . ? C24 H24 0.9500 . ? C25 C26 1.392(3) . ? C25 C63 1.535(3) . ? C26 C27 1.392(3) . ? C26 H26 0.9500 . ? C27 C28 1.544(3) . ? C28 O8 1.432(2) . ? C28 C67 1.545(3) . ? C29 O1 1.430(3) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C32 1.502(5) . ? C30 C33 1.527(4) . ? C30 C31 1.541(4) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C35 1.383(3) . ? C34 C39 1.395(3) . ? C35 C36 1.393(3) . ? C35 H35 0.9500 . ? C36 C37 1.377(4) . ? C36 H36 0.9500 . ? C37 C38 1.380(4) . ? C37 H37 0.9500 . ? C38 C39 1.383(3) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 O3 1.448(2) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C43 1.495(4) . ? C41 C44 1.505(3) . ? C41 C42 1.534(4) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.384(3) . ? C45 C50 1.397(3) . ? C46 C47 1.389(4) . ? C46 H46 0.9500 . ? C47 C48 1.374(4) . ? C47 H47 0.9500 . ? C48 C49 1.367(5) . ? C48 H48 0.9500 . ? C49 C50 1.392(4) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? C51 O5 1.460(2) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 C54 1.488(5) . ? C52 C53 1.496(4) . ? C52 C55 1.555(5) . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 C61 1.372(4) . ? C56 C57 1.402(4) . ? C57 C58 1.373(4) . ? C57 H57 0.9500 . ? C58 C59 1.373(6) . ? C58 H58 0.9500 . ? C59 C60 1.383(6) . ? C59 H59 0.9500 . ? C60 C61 1.395(4) . ? C60 H60 0.9500 . ? C61 H61 0.9500 . ? C62 O7 1.425(3) . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 C64 1.472(7) . ? C63 C66 1.476(6) . ? C63 C64A 1.484(8) . ? C63 C65A 1.489(12) . ? C63 C65 1.546(7) . ? C63 C66A 1.594(11) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C64A H64D 0.9800 . ? C64A H64E 0.9800 . ? C64A H64F 0.9800 . ? C65A H65D 0.9800 . ? C65A H65E 0.9800 . ? C65A H65F 0.9800 . ? C66A H66D 0.9800 . ? C66A H66E 0.9800 . ? C66A H66F 0.9800 . ? C67 C68 1.387(4) . ? C67 C72 1.389(4) . ? C68 C69 1.388(4) . ? C68 H68 0.9500 . ? C69 C70 1.369(7) . ? C69 H69 0.9500 . ? C70 C71 1.360(7) . ? C70 H70 0.9500 . ? C71 C72 1.393(4) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C73 O9 1.409(8) . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? O2 H2 0.8400 . ? O4 H4 0.8400 . ? O6 H9 1.8597 . ? O6 H6 0.8400 . ? O8 H8 0.8400 . ? O9 H9 0.8400 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 C6 121.32(16) . . ? O1 C1 C2 118.09(16) . . ? C6 C1 C2 120.24(17) . . ? C3 C2 C1 118.65(17) . . ? C3 C2 C28 121.27(17) . . ? C1 C2 C28 119.90(17) . . ? C2 C3 C4 122.22(18) . . ? C2 C3 H3 118.9 . . ? C4 C3 H3 118.9 . . ? C5 C4 C3 117.46(18) . . ? C5 C4 C30 122.59(19) . . ? C3 C4 C30 119.92(19) . . ? C4 C5 C6 122.70(18) . . ? C4 C5 H5 118.7 . . ? C6 C5 H5 118.7 . . ? C5 C6 C1 118.42(17) . . ? C5 C6 C7 116.53(16) . . ? C1 C6 C7 124.96(16) . . ? O2 C7 C34 102.38(14) . . ? O2 C7 C9 106.52(14) . . ? C34 C7 C9 112.45(15) . . ? O2 C7 C6 108.48(14) . . ? C34 C7 C6 112.17(15) . . ? C9 C7 C6 113.93(15) . . ? C13 C8 O3 118.43(16) . . ? C13 C8 C9 120.92(17) . . ? O3 C8 C9 120.00(17) . . ? C10 C9 C8 117.58(17) . . ? C10 C9 C7 120.89(16) . . ? C8 C9 C7 121.28(16) . . ? C11 C10 C9 123.20(17) . . ? C11 C10 H10 118.4 . . ? C9 C10 H10 118.4 . . ? C10 C11 C12 117.44(17) . . ? C10 C11 C41 120.05(16) . . ? C12 C11 C41 122.51(17) . . ? C11 C12 C13 122.10(18) . . ? C11 C12 H12 118.9 . . ? C13 C12 H12 118.9 . . ? C12 C13 C8 118.67(17) . . ? C12 C13 C14 118.05(17) . . ? C8 C13 C14 123.27(17) . . ? O4 C14 C45 105.18(17) . . ? O4 C14 C16 106.81(17) . . ? C45 C14 C16 112.50(16) . . ? O4 C14 C13 109.17(16) . . ? C45 C14 C13 111.89(17) . . ? C16 C14 C13 110.95(16) . . ? C20 C15 C16 121.10(19) . . ? C20 C15 O5 120.1(2) . . ? C16 C15 O5 117.88(19) . . ? C17 C16 C15 118.36(19) . . ? C17 C16 C14 121.14(19) . . ? C15 C16 C14 120.41(18) . . ? C18 C17 C16 122.0(2) . . ? C18 C17 H17 119.0 . . ? C16 C17 H17 119.0 . . ? C17 C18 C19 117.88(19) . . ? C17 C18 C52 122.2(2) . . ? C19 C18 C52 119.92(19) . . ? C18 C19 C20 122.6(2) . . ? C18 C19 H19 118.7 . . ? C20 C19 H19 118.7 . . ? C19 C20 C15 118.0(2) . . ? C19 C20 C21 121.23(19) . . ? C15 C20 C21 120.49(19) . . ? O6 C21 C56 102.90(18) . . ? O6 C21 C23 109.07(17) . . ? C56 C21 C23 111.0(2) . . ? O6 C21 C20 106.05(19) . . ? C56 C21 C20 112.64(18) . . ? C23 C21 C20 114.33(17) . . ? O7 C22 C23 120.26(18) . . ? O7 C22 C27 118.57(18) . . ? C23 C22 C27 120.80(19) . . ? C24 C23 C22 118.29(19) . . ? C24 C23 C21 115.75(19) . . ? C22 C23 C21 125.93(19) . . ? C25 C24 C23 122.5(2) . . ? C25 C24 H24 118.7 . . ? C23 C24 H24 118.7 . . ? C24 C25 C26 117.60(19) . . ? C24 C25 C63 120.8(2) . . ? C26 C25 C63 121.57(19) . . ? C25 C26 C27 122.47(19) . . ? C25 C26 H26 118.8 . . ? C27 C26 H26 118.8 . . ? C26 C27 C22 118.13(19) . . ? C26 C27 C28 117.68(18) . . ? C22 C27 C28 123.94(18) . . ? O8 C28 C27 110.67(16) . . ? O8 C28 C67 106.29(17) . . ? C27 C28 C67 108.75(17) . . ? O8 C28 C2 101.57(15) . . ? C27 C28 C2 115.66(16) . . ? C67 C28 C2 113.33(17) . . ? O1 C29 H29A 109.5 . . ? O1 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? O1 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C32 C30 C33 110.3(3) . . ? C32 C30 C4 109.8(2) . . ? C33 C30 C4 111.7(2) . . ? C32 C30 C31 109.4(2) . . ? C33 C30 C31 106.8(3) . . ? C4 C30 C31 108.9(2) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C30 C33 H33A 109.5 . . ? C30 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C30 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C35 C34 C39 118.66(18) . . ? C35 C34 C7 122.32(18) . . ? C39 C34 C7 118.91(17) . . ? C34 C35 C36 120.4(2) . . ? C34 C35 H35 119.8 . . ? C36 C35 H35 119.8 . . ? C37 C36 C35 120.5(2) . . ? C37 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? C36 C37 C38 119.6(2) . . ? C36 C37 H37 120.2 . . ? C38 C37 H37 120.2 . . ? C37 C38 C39 120.2(2) . . ? C37 C38 H38 119.9 . . ? C39 C38 H38 119.9 . . ? C38 C39 C34 120.7(2) . . ? C38 C39 H39 119.7 . . ? C34 C39 H39 119.7 . . ? O3 C40 H40A 109.5 . . ? O3 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? O3 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C43 C41 C44 110.2(3) . . ? C43 C41 C42 110.0(3) . . ? C44 C41 C42 104.7(3) . . ? C43 C41 C11 109.46(19) . . ? C44 C41 C11 112.89(17) . . ? C42 C41 C11 109.48(19) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C46 C45 C50 118.1(2) . . ? C46 C45 C14 123.36(19) . . ? C50 C45 C14 118.5(2) . . ? C45 C46 C47 121.1(2) . . ? C45 C46 H46 119.4 . . ? C47 C46 H46 119.4 . . ? C48 C47 C46 120.3(3) . . ? C48 C47 H47 119.8 . . ? C46 C47 H47 119.8 . . ? C49 C48 C47 119.3(3) . . ? C49 C48 H48 120.4 . . ? C47 C48 H48 120.4 . . ? C48 C49 C50 121.2(3) . . ? C48 C49 H49 119.4 . . ? C50 C49 H49 119.4 . . ? C49 C50 C45 119.9(3) . . ? C49 C50 H50 120.0 . . ? C45 C50 H50 120.0 . . ? O5 C51 H51A 109.5 . . ? O5 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? O5 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C54 C52 C53 110.7(3) . . ? C54 C52 C18 109.9(3) . . ? C53 C52 C18 113.6(2) . . ? C54 C52 C55 106.8(4) . . ? C53 C52 C55 107.1(3) . . ? C18 C52 C55 108.4(2) . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C52 C55 H55A 109.5 . . ? C52 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C52 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C61 C56 C57 118.5(3) . . ? C61 C56 C21 123.5(2) . . ? C57 C56 C21 118.0(3) . . ? C58 C57 C56 120.8(3) . . ? C58 C57 H57 119.6 . . ? C56 C57 H57 119.6 . . ? C59 C58 C57 120.0(3) . . ? C59 C58 H58 120.0 . . ? C57 C58 H58 120.0 . . ? C58 C59 C60 120.6(3) . . ? C58 C59 H59 119.7 . . ? C60 C59 H59 119.7 . . ? C59 C60 C61 118.9(4) . . ? C59 C60 H60 120.5 . . ? C61 C60 H60 120.5 . . ? C56 C61 C60 121.2(3) . . ? C56 C61 H61 119.4 . . ? C60 C61 H61 119.4 . . ? O7 C62 H62A 109.5 . . ? O7 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? O7 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C64 C63 C66 111.6(5) . . ? C64A C63 C65A 111.3(7) . . ? C64 C63 C25 107.4(3) . . ? C66 C63 C25 112.8(3) . . ? C64A C63 C25 116.1(4) . . ? C65A C63 C25 110.8(7) . . ? C64 C63 C65 108.7(7) . . ? C66 C63 C65 107.8(5) . . ? C64A C63 C65 47.5(5) . . ? C65A C63 C65 72.2(9) . . ? C25 C63 C65 108.3(4) . . ? C64A C63 C66A 104.3(6) . . ? C65A C63 C66A 105.9(12) . . ? C25 C63 C66A 107.5(4) . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C63 C65 H65A 109.5 . . ? C63 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C63 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C63 C66 H66A 109.5 . . ? C63 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C63 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C63 C64A H64D 109.5 . . ? C63 C64A H64E 109.5 . . ? H64D C64A H64E 109.5 . . ? C63 C64A H64F 109.5 . . ? H64D C64A H64F 109.5 . . ? H64E C64A H64F 109.5 . . ? C63 C65A H65D 109.5 . . ? C63 C65A H65E 109.5 . . ? H65D C65A H65E 109.5 . . ? C63 C65A H65F 109.5 . . ? H65D C65A H65F 109.5 . . ? H65E C65A H65F 109.5 . . ? C63 C66A H66D 109.5 . . ? C63 C66A H66E 109.5 . . ? H66D C66A H66E 109.5 . . ? C63 C66A H66F 109.5 . . ? H66D C66A H66F 109.5 . . ? H66E C66A H66F 109.5 . . ? C68 C67 C72 117.9(2) . . ? C68 C67 C28 123.1(2) . . ? C72 C67 C28 118.7(2) . . ? C67 C68 C69 120.6(4) . . ? C67 C68 H68 119.7 . . ? C69 C68 H68 119.7 . . ? C70 C69 C68 120.8(4) . . ? C70 C69 H69 119.6 . . ? C68 C69 H69 119.6 . . ? C71 C70 C69 119.3(3) . . ? C71 C70 H70 120.3 . . ? C69 C70 H70 120.3 . . ? C70 C71 C72 120.7(4) . . ? C70 C71 H71 119.6 . . ? C72 C71 H71 119.6 . . ? C67 C72 C71 120.6(3) . . ? C67 C72 H72 119.7 . . ? C71 C72 H72 119.7 . . ? O9 C73 H73A 109.5 . . ? O9 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? O9 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C1 O1 C29 117.52(17) . . ? C7 O2 H2 109.5 . . ? C8 O3 C40 120.16(16) . . ? C14 O4 H4 109.5 . . ? C15 O5 C51 120.22(17) . . ? C21 O6 H9 134.1 . . ? C21 O6 H6 109.4 . . ? H9 O6 H6 114.0 . . ? C22 O7 C62 118.51(17) . . ? C28 O8 H8 109.5 . . ? C73 O9 H9 109.7 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O9 H9 O6 0.84 1.86 2.642(4) 154.4 . O8 H8 O2 0.84 2.08 2.7546(19) 136.6 2_655 O6 H6 O5 0.84 2.01 2.694(2) 138.2 . O4 H4 O4 0.84 2.61 3.282(4) 137.3 3_755 O4 H4 O5 0.84 2.05 2.731(3) 137.5 . O2 H2 O3 0.84 1.97 2.6892(19) 142.7 . _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.792 _refine_diff_density_min -0.435 _refine_diff_density_rms 0.059