data_12kaw4h _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H27 N O4' _chemical_formula_weight 369.45 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' 'N' 'N' 0.0061 0.0033 '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 'Triclinic' _symmetry_space_group_name_H-M 'P-1 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.4731(13) _cell_length_b 12.7330(18) _cell_length_c 18.302(3) _cell_angle_alpha 73.800(2) _cell_angle_beta 79.595(2) _cell_angle_gamma 73.498(2) _cell_volume 2020.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4674 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 23.83 _exptl_crystal_description 'needle-like' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.215 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 792 _exptl_absorpt_coefficient_mu 0.083 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9699 _exptl_absorpt_correction_T_max 0.9934 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 24717 _diffrn_reflns_av_R_equivalents 0.0571 _diffrn_reflns_av_sigmaI/netI 0.0617 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 25.50 _reflns_number_total 7529 _reflns_number_gt 4749 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0668P)^2^+0.2280P] 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 7529 _refine_ls_number_parameters 699 _refine_ls_number_restraints 152 _refine_ls_R_factor_all 0.0992 _refine_ls_R_factor_gt 0.0548 _refine_ls_wR_factor_ref 0.1414 _refine_ls_wR_factor_gt 0.1231 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.010 _refine_ls_shift/su_mean 0.001 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 0.2722(2) 0.23769(17) 0.48771(10) 0.0390(5) Uani 0.903(2) 1 d P A 1 O2 O 0.2847(2) 0.41288(15) 0.41565(11) 0.0475(5) Uani 0.903(2) 1 d P A 1 C1 C 0.2244(3) 0.2498(3) 0.41451(18) 0.0355(8) Uani 0.903(2) 1 d PU A 1 C2 C 0.1808(3) 0.3780(2) 0.38485(18) 0.0483(8) Uani 0.903(2) 1 d P A 1 H2 H 0.0782 0.4083 0.4079 0.058 Uiso 0.903(2) 1 calc PR A 1 C3 C 0.3025(3) 0.3416(2) 0.48926(17) 0.0421(7) Uani 0.903(2) 1 d P A 1 C4 C 0.1911(5) 0.4248(3) 0.2982(2) 0.0582(10) Uani 0.903(2) 1 d PU A 1 H4A H 0.1616 0.5075 0.2864 0.087 Uiso 0.903(2) 1 calc PR A 1 H4B H 0.1252 0.3971 0.2767 0.087 Uiso 0.903(2) 1 calc PR A 1 H4C H 0.2933 0.3999 0.2758 0.087 Uiso 0.903(2) 1 calc PR A 1 C5 C 0.1961(4) 0.3901(3) 0.5506(2) 0.0612(9) Uani 0.903(2) 1 d P A 1 H5A H 0.2149 0.4615 0.5516 0.092 Uiso 0.903(2) 1 calc PR A 1 H5B H 0.2103 0.3366 0.6005 0.092 Uiso 0.903(2) 1 calc PR A 1 H5C H 0.0942 0.4035 0.5396 0.092 Uiso 0.903(2) 1 calc PR A 1 C6 C 0.4636(3) 0.3175(3) 0.50431(17) 0.0488(8) Uani 0.903(2) 1 d P A 1 H6A H 0.5294 0.2875 0.4631 0.073 Uiso 0.903(2) 1 calc PR A 1 H6B H 0.4796 0.2621 0.5533 0.073 Uiso 0.903(2) 1 calc PR A 1 H6C H 0.4850 0.3876 0.5062 0.073 Uiso 0.903(2) 1 calc PR A 1 C7 C 0.0931(3) 0.1993(3) 0.4265(2) 0.0353(8) Uani 0.903(2) 1 d P A 1 C8 C 0.0044(3) 0.1882(2) 0.49664(16) 0.0442(7) Uani 0.903(2) 1 d P A 1 H8 H 0.0309 0.2083 0.5377 0.053 Uiso 0.903(2) 1 calc PR A 1 C9 C -0.1220(3) 0.1485(3) 0.50746(18) 0.0476(8) Uani 0.903(2) 1 d P A 1 H9 H -0.1814 0.1421 0.5555 0.057 Uiso 0.903(2) 1 calc PR A 1 C10 C -0.1610(3) 0.1186(2) 0.44912(16) 0.0435(7) Uani 0.903(2) 1 d P A 1 H10 H -0.2470 0.0910 0.4565 0.052 Uiso 0.903(2) 1 calc PR A 1 C11 C -0.0740(4) 0.1289(3) 0.37887(19) 0.0438(8) Uani 0.903(2) 1 d P A 1 H11 H -0.1013 0.1091 0.3380 0.053 Uiso 0.903(2) 1 calc PR A 1 C12 C 0.0515(3) 0.1678(2) 0.36840(16) 0.0428(7) Uani 0.903(2) 1 d P A 1 H12 H 0.1108 0.1733 0.3204 0.051 Uiso 0.903(2) 1 calc PR A 1 O1' O 0.114(2) 0.1625(19) 0.4496(13) 0.035(6) Uani 0.097(2) 1 d PDU A 2 O2' O -0.009(2) 0.2756(15) 0.3520(10) 0.057(6) Uani 0.097(2) 1 d PDU A 2 C1' C 0.2122(15) 0.235(2) 0.4132(11) 0.032(5) Uani 0.097(2) 1 d PDU A 2 C2' C 0.083(3) 0.3284(19) 0.3769(17) 0.067(9) Uani 0.097(2) 1 d PDU A 2 H2' H 0.0209 0.3579 0.4206 0.080 Uiso 0.097(2) 1 calc PR A 2 C3' C -0.024(2) 0.1862(17) 0.4185(11) 0.049(6) Uani 0.097(2) 1 d PDU A 2 C4' C 0.125(4) 0.430(3) 0.321(2) 0.061(9) Uani 0.097(2) 1 d PDU A 2 H4D H 0.1924 0.4551 0.3438 0.092 Uiso 0.097(2) 1 calc PR A 2 H4E H 0.0357 0.4912 0.3108 0.092 Uiso 0.097(2) 1 calc PR A 2 H4F H 0.1745 0.4098 0.2736 0.092 Uiso 0.097(2) 1 calc PR A 2 C5' C -0.153(3) 0.217(3) 0.4779(16) 0.052(8) Uani 0.097(2) 1 d PDU A 2 H5D H -0.1541 0.2895 0.4872 0.078 Uiso 0.097(2) 1 calc PR A 2 H5E H -0.1418 0.1584 0.5258 0.078 Uiso 0.097(2) 1 calc PR A 2 H5F H -0.2464 0.2233 0.4591 0.078 Uiso 0.097(2) 1 calc PR A 2 C6' C -0.021(5) 0.081(3) 0.393(2) 0.065(13) Uani 0.097(2) 1 d PDU A 2 H6D H -0.0807 0.1025 0.3507 0.098 Uiso 0.097(2) 1 calc PR A 2 H6E H -0.0604 0.0281 0.4362 0.098 Uiso 0.097(2) 1 calc PR A 2 H6F H 0.0819 0.0458 0.3766 0.098 Uiso 0.097(2) 1 calc PR A 2 C7' C 0.253(3) 0.267(2) 0.4786(13) 0.070(5) Uani 0.097(2) 1 d PGDU A 2 C8' C 0.175(2) 0.260(2) 0.5512(14) 0.070(5) Uani 0.097(2) 1 d PGD A 2 H8' H 0.0976 0.2226 0.5661 0.084 Uiso 0.097(2) 1 calc PR A 2 C9' C 0.211(2) 0.309(2) 0.6020(11) 0.070(5) Uani 0.097(2) 1 d PGD A 2 H9' H 0.1585 0.3051 0.6516 0.084 Uiso 0.097(2) 1 calc PR A 2 C10' C 0.325(3) 0.3647(19) 0.5802(12) 0.070(5) Uani 0.097(2) 1 d PGD A 2 H10' H 0.3498 0.3982 0.6149 0.084 Uiso 0.097(2) 1 calc PR A 2 C11' C 0.402(2) 0.371(2) 0.5076(13) 0.070(5) Uani 0.097(2) 1 d PGD A 2 H11' H 0.4801 0.4088 0.4927 0.084 Uiso 0.097(2) 1 calc PR A 2 C12' C 0.366(3) 0.322(2) 0.4568(11) 0.070(5) Uani 0.097(2) 1 d PGD A 2 H12' H 0.4192 0.3262 0.4072 0.084 Uiso 0.097(2) 1 calc PR A 2 O3 O 0.54002(15) 0.03508(14) 0.28058(8) 0.0375(4) Uani 1 1 d . A . O4 O 0.77714(16) 0.03699(14) 0.23478(9) 0.0383(4) Uani 1 1 d . A . N1 N 0.59742(18) 0.06911(15) 0.15630(10) 0.0299(4) Uani 1 1 d . A . H1 H 0.5028 0.0720 0.1588 0.036 Uiso 1 1 calc R . . C13 C 0.3558(3) 0.1933(2) 0.36453(13) 0.0374(6) Uani 1 1 d D . . H13A H 0.3225 0.1988 0.3150 0.045 Uiso 1 1 calc R A 1 H13B H 0.4335 0.2353 0.3537 0.045 Uiso 1 1 calc R A 1 C14 C 0.4228(2) 0.07017(19) 0.40032(13) 0.0363(6) Uani 1 1 d . A . H14A H 0.4378 0.0621 0.4540 0.044 Uiso 1 1 calc R . . H14B H 0.3529 0.0250 0.4010 0.044 Uiso 1 1 calc R . . C15 C 0.5698(2) 0.0245(2) 0.35710(13) 0.0406(6) Uani 1 1 d . . . H15A H 0.6416 0.0684 0.3560 0.049 Uiso 1 1 calc R A . H15B H 0.6115 -0.0556 0.3820 0.049 Uiso 1 1 calc R . . C16 C 0.6514(2) 0.04675(18) 0.22354(12) 0.0286(5) Uani 1 1 d . . . C17 C 0.6744(2) 0.08847(17) 0.08204(12) 0.0276(5) Uani 1 1 d . . . C18 C 0.6017(2) 0.09139(19) 0.02205(13) 0.0347(5) Uani 1 1 d . A . H18 H 0.5045 0.0801 0.0319 0.042 Uiso 1 1 calc R . . C19 C 0.6701(3) 0.1107(2) -0.05227(14) 0.0383(6) Uani 1 1 d . . . H19 H 0.6197 0.1123 -0.0931 0.046 Uiso 1 1 calc R A . C20 C 0.8108(3) 0.12774(19) -0.06730(13) 0.0385(6) Uani 1 1 d . A . H20 H 0.8578 0.1411 -0.1183 0.046 Uiso 1 1 calc R . . C21 C 0.8819(3) 0.1252(2) -0.00772(13) 0.0414(6) Uani 1 1 d . . . H21 H 0.9789 0.1368 -0.0180 0.050 Uiso 1 1 calc R A . C22 C 0.8157(2) 0.10600(19) 0.06715(13) 0.0353(6) Uani 1 1 d . A . H22 H 0.8665 0.1049 0.1077 0.042 Uiso 1 1 calc R . . O5 O 0.7692(2) 0.59290(18) 0.11615(14) 0.0335(6) Uani 0.734(2) 1 d P B 1 O6 O 0.7798(2) 0.59483(18) 0.23986(13) 0.0401(6) Uani 0.734(2) 1 d P B 1 C23 C 0.7215(6) 0.4942(5) 0.1655(3) 0.030(2) Uani 0.734(2) 1 d P B 1 C24 C 0.6733(3) 0.5328(3) 0.24039(18) 0.0373(8) Uani 0.734(2) 1 d P B 1 H24 H 0.5731 0.5864 0.2371 0.045 Uiso 0.734(2) 1 calc PR B 1 C25 C 0.8106(4) 0.6527(3) 0.16242(19) 0.0374(8) Uani 0.734(2) 1 d P B 1 C26 C 0.6702(5) 0.4441(4) 0.3148(2) 0.0433(10) Uani 0.734(2) 1 d P B 1 H26A H 0.7697 0.3945 0.3207 0.065 Uiso 0.734(2) 1 calc PR B 1 H26B H 0.6015 0.3994 0.3144 0.065 Uiso 0.734(2) 1 calc PR B 1 H26C H 0.6372 0.4808 0.3575 0.065 Uiso 0.734(2) 1 calc PR B 1 C27 C 0.7166(5) 0.7730(3) 0.1455(3) 0.0488(11) Uani 0.734(2) 1 d P B 1 H27A H 0.6116 0.7727 0.1568 0.073 Uiso 0.734(2) 1 calc PR B 1 H27B H 0.7373 0.8093 0.0913 0.073 Uiso 0.734(2) 1 calc PR B 1 H27C H 0.7402 0.8148 0.1773 0.073 Uiso 0.734(2) 1 calc PR B 1 C28 C 0.9736(4) 0.6455(3) 0.1462(2) 0.0449(9) Uani 0.734(2) 1 d P B 1 H28A H 1.0007 0.6870 0.1770 0.067 Uiso 0.734(2) 1 calc PR B 1 H28B H 0.9978 0.6784 0.0917 0.067 Uiso 0.734(2) 1 calc PR B 1 H28C H 1.0289 0.5662 0.1592 0.067 Uiso 0.734(2) 1 calc PR B 1 C29 C 0.5916(8) 0.4814(8) 0.1345(4) 0.0346(14) Uani 0.734(2) 1 d P B 1 C30 C 0.4913(3) 0.5763(3) 0.09966(19) 0.0382(8) Uani 0.734(2) 1 d P B 1 H30 H 0.5073 0.6487 0.0936 0.046 Uiso 0.734(2) 1 calc PR B 1 C31 C 0.3683(4) 0.5678(3) 0.0735(3) 0.0429(9) Uani 0.734(2) 1 d P B 1 H31 H 0.2994 0.6342 0.0507 0.052 Uiso 0.734(2) 1 calc PR B 1 C32 C 0.3448(3) 0.4635(3) 0.08026(19) 0.0404(8) Uani 0.734(2) 1 d P B 1 H32 H 0.2609 0.4575 0.0616 0.048 Uiso 0.734(2) 1 calc PR B 1 C33 C 0.4444(9) 0.3680(5) 0.1144(5) 0.0400(14) Uani 0.734(2) 1 d P B 1 H33 H 0.4283 0.2958 0.1197 0.048 Uiso 0.734(2) 1 calc PR B 1 C34 C 0.5677(4) 0.3760(3) 0.14121(19) 0.0367(8) Uani 0.734(2) 1 d P B 1 H34 H 0.6361 0.3095 0.1642 0.044 Uiso 0.734(2) 1 calc PR B 1 O5' O 0.6220(14) 0.4940(13) 0.1083(6) 0.036(3) Uani 0.266(2) 1 d PD B 2 O6' O 0.5012(7) 0.4109(5) 0.2155(4) 0.055(2) Uani 0.266(2) 1 d PDU B 2 C23' C 0.7093(11) 0.4840(8) 0.1682(9) 0.053(10) Uani 0.266(2) 1 d PDU B 2 C24' C 0.5856(10) 0.4726(8) 0.2358(5) 0.047(3) Uani 0.266(2) 1 d PDU B 2 H24' H 0.5221 0.5493 0.2383 0.057 Uiso 0.266(2) 1 calc PR B 2 C25' C 0.4902(11) 0.4559(8) 0.1363(5) 0.051(3) Uani 0.266(2) 1 d PDU B 2 C26' C 0.634(2) 0.4103(14) 0.3132(8) 0.066(5) Uani 0.266(2) 1 d PDU B 2 H26D H 0.6839 0.3317 0.3128 0.099 Uiso 0.266(2) 1 calc PR B 2 H26E H 0.5474 0.4127 0.3517 0.099 Uiso 0.266(2) 1 calc PR B 2 H26F H 0.7027 0.4460 0.3257 0.099 Uiso 0.266(2) 1 calc PR B 2 C27' C 0.3572(13) 0.5553(10) 0.1217(8) 0.065(4) Uani 0.266(2) 1 d PDU B 2 H27D H 0.3581 0.6098 0.1502 0.097 Uiso 0.266(2) 1 calc PR B 2 H27E H 0.2662 0.5290 0.1385 0.097 Uiso 0.266(2) 1 calc PR B 2 H27F H 0.3610 0.5917 0.0668 0.097 Uiso 0.266(2) 1 calc PR B 2 C28' C 0.484(3) 0.360(2) 0.1038(17) 0.069(9) Uani 0.266(2) 1 d PDU B 2 H28D H 0.4209 0.3894 0.0619 0.104 Uiso 0.266(2) 1 calc PR B 2 H28E H 0.4426 0.3040 0.1441 0.104 Uiso 0.266(2) 1 calc PR B 2 H28F H 0.5840 0.3233 0.0843 0.104 Uiso 0.266(2) 1 calc PR B 2 C29' C 0.7534(8) 0.5929(4) 0.1559(4) 0.035(3) Uani 0.266(2) 1 d PGDU B 2 C30' C 0.6910(6) 0.6906(5) 0.1037(4) 0.036(2) Uani 0.266(2) 1 d PG B 2 H30' H 0.6241 0.6886 0.0715 0.044 Uiso 0.266(2) 1 calc PR B 2 C31' C 0.7267(7) 0.7912(4) 0.0986(3) 0.039(3) Uani 0.266(2) 1 d PG B 2 H31' H 0.6841 0.8580 0.0629 0.047 Uiso 0.266(2) 1 calc PR B 2 C32' C 0.8247(7) 0.7942(4) 0.1456(4) 0.037(2) Uani 0.266(2) 1 d PG B 2 H32' H 0.8491 0.8629 0.1421 0.044 Uiso 0.266(2) 1 calc PR B 2 C33' C 0.8871(7) 0.6965(5) 0.1978(4) 0.057(3) Uani 0.266(2) 1 d PG B 2 H33' H 0.9540 0.6985 0.2300 0.068 Uiso 0.266(2) 1 calc PR B 2 C34' C 0.8514(8) 0.5958(4) 0.2029(4) 0.058(3) Uani 0.266(2) 1 d PGU B 2 H34' H 0.8940 0.5291 0.2386 0.069 Uiso 0.266(2) 1 calc PR B 2 O7 O 1.04211(15) 0.18068(12) 0.14989(9) 0.0347(4) Uani 1 1 d . B . O8 O 1.28317(15) 0.09751(13) 0.16274(9) 0.0370(4) Uani 1 1 d . B . N2 N 1.09797(18) 0.00758(15) 0.22077(10) 0.0305(4) Uani 1 1 d . B . H2A H 1.0009 0.0196 0.2261 0.037 Uiso 1 1 calc R . . C35 C 0.8521(3) 0.39018(19) 0.17172(14) 0.0409(6) Uani 1 1 d D . . H35A H 0.9217 0.3965 0.2037 0.049 Uiso 1 1 calc R B 1 H35B H 0.8149 0.3225 0.1982 0.049 Uiso 1 1 calc R B 1 C36 C 0.9355(2) 0.37363(19) 0.09582(13) 0.0353(6) Uani 1 1 d . B . H36A H 0.9560 0.4460 0.0648 0.042 Uiso 1 1 calc R . . H36B H 0.8729 0.3513 0.0679 0.042 Uiso 1 1 calc R . . C37 C 1.0808(2) 0.28405(19) 0.10520(14) 0.0376(6) Uani 1 1 d . . . H37A H 1.1330 0.2744 0.0546 0.045 Uiso 1 1 calc R B . H37B H 1.1460 0.3056 0.1321 0.045 Uiso 1 1 calc R . . C38 C 1.1532(2) 0.09453(18) 0.17678(12) 0.0283(5) Uani 1 1 d . . . C39 C 1.1755(2) -0.09973(18) 0.25918(12) 0.0292(5) Uani 1 1 d . . . C40 C 1.3259(2) -0.1294(2) 0.26567(13) 0.0371(6) Uani 1 1 d . B . H40 H 1.3834 -0.0757 0.2441 0.044 Uiso 1 1 calc R . . C41 C 1.3919(3) -0.2379(2) 0.30384(14) 0.0426(6) Uani 1 1 d . . . H41 H 1.4953 -0.2581 0.3076 0.051 Uiso 1 1 calc R B . C42 C 1.3113(3) -0.3174(2) 0.33649(14) 0.0415(6) Uani 1 1 d . B . H42 H 1.3582 -0.3919 0.3620 0.050 Uiso 1 1 calc R . . C43 C 1.1607(3) -0.2861(2) 0.33111(14) 0.0411(6) Uani 1 1 d . . . H43 H 1.1031 -0.3393 0.3542 0.049 Uiso 1 1 calc R B . C44 C 1.0933(3) -0.1795(2) 0.29295(13) 0.0375(6) Uani 1 1 d . B . H44 H 0.9898 -0.1598 0.2895 0.045 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0343(11) 0.0545(13) 0.0336(11) -0.0168(9) -0.0040(8) -0.0132(9) O2 0.0510(12) 0.0436(11) 0.0539(13) -0.0123(10) -0.0173(10) -0.0135(9) C1 0.0350(15) 0.0417(18) 0.0314(15) -0.0097(13) -0.0079(12) -0.0085(12) C2 0.0459(17) 0.0429(17) 0.060(2) -0.0160(15) -0.0191(15) -0.0055(14) C3 0.0363(16) 0.0507(17) 0.0483(18) -0.0235(15) 0.0016(13) -0.0172(13) C4 0.075(3) 0.0429(18) 0.054(2) -0.0039(16) -0.025(2) -0.0062(19) C5 0.0514(19) 0.071(2) 0.073(2) -0.0424(19) 0.0096(16) -0.0197(17) C6 0.0378(16) 0.068(2) 0.0447(18) -0.0161(16) -0.0035(13) -0.0183(15) C7 0.0281(16) 0.041(2) 0.036(2) -0.0150(16) -0.0022(14) -0.0017(14) C8 0.0366(16) 0.0626(19) 0.0401(16) -0.0241(14) 0.0007(13) -0.0144(14) C9 0.0330(16) 0.068(2) 0.0448(18) -0.0226(18) 0.0068(14) -0.0162(16) C10 0.0283(14) 0.0613(19) 0.0452(17) -0.0203(14) 0.0001(12) -0.0135(13) C11 0.0346(18) 0.062(2) 0.0428(19) -0.0240(17) -0.0042(15) -0.0137(17) C12 0.0346(15) 0.061(2) 0.0359(16) -0.0197(14) -0.0001(12) -0.0119(14) O1' 0.032(7) 0.040(7) 0.036(7) -0.010(4) -0.005(4) -0.011(4) O2' 0.056(7) 0.060(7) 0.056(7) -0.021(5) -0.011(5) -0.006(5) C1' 0.036(6) 0.031(6) 0.029(6) -0.009(4) -0.005(4) -0.007(4) C2' 0.066(10) 0.067(10) 0.067(10) -0.015(5) -0.006(5) -0.016(5) C3' 0.046(7) 0.053(7) 0.048(7) -0.014(4) -0.008(4) -0.010(4) C4' 0.054(11) 0.061(11) 0.055(11) -0.013(8) 0.008(8) -0.002(8) C5' 0.044(11) 0.053(11) 0.050(11) -0.012(9) -0.009(8) 0.003(8) C6' 0.067(15) 0.068(15) 0.068(15) -0.022(10) -0.014(9) -0.019(10) C7' 0.070(6) 0.073(6) 0.067(6) -0.015(4) -0.003(4) -0.021(4) C8' 0.070(6) 0.073(6) 0.067(6) -0.015(4) -0.003(4) -0.021(4) C9' 0.070(6) 0.073(6) 0.067(6) -0.015(4) -0.003(4) -0.021(4) C10' 0.070(6) 0.073(6) 0.067(6) -0.015(4) -0.003(4) -0.021(4) C11' 0.070(6) 0.073(6) 0.067(6) -0.015(4) -0.003(4) -0.021(4) C12' 0.070(6) 0.073(6) 0.067(6) -0.015(4) -0.003(4) -0.021(4) O3 0.0209(8) 0.0620(11) 0.0324(9) -0.0146(8) 0.0046(7) -0.0160(7) O4 0.0178(8) 0.0610(11) 0.0346(9) -0.0091(8) 0.0006(7) -0.0122(7) N1 0.0163(9) 0.0406(11) 0.0330(11) -0.0106(9) 0.0008(8) -0.0081(8) C13 0.0341(13) 0.0456(14) 0.0308(13) -0.0052(11) 0.0020(10) -0.0145(11) C14 0.0255(12) 0.0476(15) 0.0299(13) -0.0037(11) 0.0020(10) -0.0082(10) C15 0.0263(12) 0.0626(17) 0.0289(13) -0.0101(12) 0.0009(10) -0.0084(11) C16 0.0195(11) 0.0329(12) 0.0331(13) -0.0105(10) 0.0038(10) -0.0078(9) C17 0.0222(11) 0.0269(11) 0.0303(12) -0.0070(9) 0.0010(9) -0.0030(9) C18 0.0240(12) 0.0433(14) 0.0390(14) -0.0138(11) -0.0019(10) -0.0088(10) C19 0.0405(14) 0.0415(14) 0.0342(14) -0.0099(11) -0.0059(11) -0.0102(11) C20 0.0416(14) 0.0410(14) 0.0303(13) -0.0075(11) 0.0037(11) -0.0120(11) C21 0.0319(13) 0.0568(16) 0.0351(14) -0.0062(12) 0.0046(11) -0.0202(12) C22 0.0256(12) 0.0471(14) 0.0332(13) -0.0067(11) -0.0002(10) -0.0141(10) O5 0.0299(13) 0.0311(13) 0.0374(16) -0.0032(11) 0.0001(11) -0.0115(10) O6 0.0345(13) 0.0405(13) 0.0455(15) -0.0101(11) 0.0009(11) -0.0134(11) C23 0.028(3) 0.024(3) 0.031(3) 0.0008(17) 0.0033(17) -0.0041(19) C24 0.0305(17) 0.0392(19) 0.041(2) -0.0084(15) 0.0023(14) -0.0112(15) C25 0.0350(19) 0.038(2) 0.039(2) -0.0067(16) -0.0019(15) -0.0139(16) C26 0.042(2) 0.051(3) 0.035(2) -0.0103(18) 0.0090(16) -0.017(2) C27 0.044(2) 0.035(2) 0.064(3) -0.011(2) -0.007(2) -0.0054(17) C28 0.037(2) 0.047(2) 0.049(2) -0.0018(18) -0.0059(16) -0.0177(16) C29 0.027(3) 0.035(3) 0.038(4) -0.006(3) 0.008(2) -0.012(2) C30 0.0300(18) 0.0279(17) 0.055(2) -0.0086(16) -0.0009(16) -0.0075(14) C31 0.0300(19) 0.036(2) 0.059(3) -0.009(2) -0.0079(19) -0.0033(15) C32 0.0266(17) 0.047(2) 0.048(2) -0.0139(17) 0.0042(15) -0.0126(15) C33 0.030(3) 0.033(3) 0.056(3) -0.010(2) -0.001(3) -0.009(2) C34 0.0279(17) 0.0330(19) 0.040(2) -0.0027(15) 0.0036(15) -0.0039(15) O5' 0.020(5) 0.031(5) 0.056(8) -0.013(6) 0.010(5) -0.009(4) O6' 0.038(3) 0.050(3) 0.068(4) -0.009(3) 0.007(3) -0.012(3) C23' 0.056(11) 0.047(11) 0.053(11) -0.010(5) 0.000(5) -0.015(5) C24' 0.044(4) 0.042(4) 0.049(4) -0.010(3) 0.008(3) -0.009(3) C25' 0.043(4) 0.048(5) 0.059(5) -0.005(4) 0.004(4) -0.019(4) C26' 0.067(6) 0.065(6) 0.066(6) -0.016(4) 0.003(4) -0.021(4) C27' 0.049(5) 0.063(6) 0.070(6) -0.014(5) 0.002(5) -0.002(4) C28' 0.064(13) 0.065(11) 0.082(12) -0.017(7) -0.007(9) -0.023(8) C29' 0.030(4) 0.034(4) 0.033(5) -0.006(4) 0.003(4) -0.001(3) C30' 0.033(5) 0.031(5) 0.044(5) -0.006(4) -0.005(4) -0.008(4) C31' 0.036(6) 0.031(5) 0.045(7) 0.003(5) -0.006(5) -0.011(4) C32' 0.027(5) 0.029(5) 0.053(6) -0.011(4) 0.004(4) -0.007(4) C33' 0.059(7) 0.049(6) 0.069(8) -0.010(6) -0.024(6) -0.016(5) C34' 0.058(5) 0.055(5) 0.061(5) -0.009(4) -0.015(4) -0.015(4) O7 0.0191(8) 0.0332(9) 0.0488(10) -0.0062(7) -0.0008(7) -0.0070(6) O8 0.0177(8) 0.0432(9) 0.0462(10) -0.0050(8) 0.0001(7) -0.0093(7) N2 0.0165(9) 0.0365(11) 0.0369(11) -0.0094(9) 0.0028(8) -0.0072(8) C35 0.0362(14) 0.0366(14) 0.0390(14) -0.0031(11) 0.0022(11) -0.0019(11) C36 0.0260(12) 0.0343(13) 0.0383(14) -0.0033(11) 0.0030(10) -0.0054(10) C37 0.0257(12) 0.0376(13) 0.0447(14) -0.0044(11) 0.0030(10) -0.0101(10) C38 0.0181(12) 0.0363(13) 0.0310(12) -0.0122(10) 0.0005(9) -0.0055(9) C39 0.0244(11) 0.0354(12) 0.0282(12) -0.0121(10) 0.0026(9) -0.0072(9) C40 0.0293(12) 0.0408(14) 0.0415(14) -0.0081(11) -0.0045(10) -0.0106(10) C41 0.0321(13) 0.0465(15) 0.0447(15) -0.0065(12) -0.0075(11) -0.0051(11) C42 0.0424(15) 0.0374(14) 0.0375(14) -0.0074(11) 0.0022(11) -0.0046(11) C43 0.0405(15) 0.0400(14) 0.0389(14) -0.0088(12) 0.0087(11) -0.0129(11) C44 0.0297(12) 0.0469(15) 0.0356(13) -0.0138(11) 0.0071(10) -0.0119(11) _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 C3 1.440(3) . ? O1 C1 1.445(3) . ? O2 C3 1.407(3) . ? O2 C2 1.440(3) . ? C1 C7 1.512(4) . ? C1 C2 1.528(5) . ? C1 C13 1.533(4) . ? C2 C4 1.526(5) . ? C2 H2 1.0000 . ? C3 C5 1.511(4) . ? C3 C6 1.528(4) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C12 1.387(4) . ? C7 C8 1.397(4) . ? C8 C9 1.390(4) . ? C8 H8 0.9500 . ? C9 C10 1.368(4) . ? C9 H9 0.9500 . ? C10 C11 1.390(4) . ? C10 H10 0.9500 . ? C11 C12 1.377(4) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? O1' C3' 1.439(10) . ? O1' C1' 1.445(10) . ? O2' C2' 1.434(10) . ? O2' C3' 1.435(10) . ? C1' C7' 1.506(10) . ? C1' C13 1.530(10) . ? C1' C2' 1.545(10) . ? C2' C4' 1.511(10) . ? C2' H2' 1.0000 . ? C3' C5' 1.520(10) . ? C3' C6' 1.520(10) . ? C4' H4D 0.9800 . ? C4' H4E 0.9800 . ? C4' H4F 0.9800 . ? C5' H5D 0.9800 . ? C5' H5E 0.9800 . ? C5' H5F 0.9800 . ? C6' H6D 0.9800 . ? C6' H6E 0.9800 . ? C6' H6F 0.9800 . ? C7' C8' 1.3900 . ? C7' C12' 1.3900 . ? C8' C9' 1.3900 . ? C8' H8' 0.9500 . ? C9' C10' 1.3900 . ? C9' H9' 0.9500 . ? C10' C11' 1.3900 . ? C10' H10' 0.9500 . ? C11' C12' 1.3900 . ? C11' H11' 0.9500 . ? C12' H12' 0.9500 . ? O3 C16 1.353(2) . ? O3 C15 1.440(3) . ? O4 C16 1.211(2) . ? N1 C16 1.344(3) . ? N1 C17 1.413(3) . ? N1 H1 0.8800 . ? C13 C14 1.517(3) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.517(3) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C17 C18 1.384(3) . ? C17 C22 1.386(3) . ? C18 C19 1.384(3) . ? C18 H18 0.9500 . ? C19 C20 1.377(3) . ? C19 H19 0.9500 . ? C20 C21 1.370(3) . ? C20 H20 0.9500 . ? C21 C22 1.386(3) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? O5 C25 1.449(4) . ? O5 C23 1.463(7) . ? O6 C25 1.424(4) . ? O6 C24 1.444(4) . ? C23 C29 1.511(8) . ? C23 C35 1.528(4) . ? C23 C24 1.533(6) . ? C24 C26 1.509(5) . ? C24 H24 1.0000 . ? C25 C28 1.500(5) . ? C25 C27 1.515(5) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.381(9) . ? C29 C34 1.391(9) . ? C30 C31 1.379(5) . ? C30 H30 0.9500 . ? C31 C32 1.376(5) . ? C31 H31 0.9500 . ? C32 C33 1.377(8) . ? C32 H32 0.9500 . ? C33 C34 1.385(8) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? O5' C25' 1.425(8) . ? O5' C23' 1.445(10) . ? O6' C25' 1.413(8) . ? O6' C24' 1.422(8) . ? C23' C29' 1.506(10) . ? C23' C35 1.528(9) . ? C23' C24' 1.548(10) . ? C24' C26' 1.500(9) . ? C24' H24' 1.0000 . ? C25' C27' 1.513(9) . ? C25' C28' 1.526(10) . ? C26' H26D 0.9800 . ? C26' H26E 0.9800 . ? C26' H26F 0.9800 . ? C27' H27D 0.9800 . ? C27' H27E 0.9800 . ? C27' H27F 0.9800 . ? C28' H28D 0.9800 . ? C28' H28E 0.9800 . ? C28' H28F 0.9800 . ? C29' C30' 1.3900 . ? C29' C34' 1.3900 . ? C30' C31' 1.3900 . ? C30' H30' 0.9500 . ? C31' C32' 1.3900 . ? C31' H31' 0.9500 . ? C32' C33' 1.3900 . ? C32' H32' 0.9500 . ? C33' C34' 1.3900 . ? C33' H33' 0.9500 . ? C34' H34' 0.9500 . ? O7 C38 1.335(2) . ? O7 C37 1.449(3) . ? O8 C38 1.220(2) . ? N2 C38 1.352(3) . ? N2 C39 1.407(3) . ? N2 H2A 0.8800 . ? C35 C36 1.507(3) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.520(3) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C39 C40 1.385(3) . ? C39 C44 1.394(3) . ? C40 C41 1.385(3) . ? C40 H40 0.9500 . ? C41 C42 1.379(3) . ? C41 H41 0.9500 . ? C42 C43 1.382(3) . ? C42 H42 0.9500 . ? C43 C44 1.370(3) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? 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 C3 O1 C1 109.3(2) . . ? C3 O2 C2 106.4(2) . . ? O1 C1 C7 109.6(3) . . ? O1 C1 C2 101.7(2) . . ? C7 C1 C2 111.7(3) . . ? O1 C1 C13 108.5(2) . . ? C7 C1 C13 112.4(3) . . ? C2 C1 C13 112.4(3) . . ? O2 C2 C4 109.4(3) . . ? O2 C2 C1 102.2(2) . . ? C4 C2 C1 117.2(3) . . ? O2 C2 H2 109.2 . . ? C4 C2 H2 109.2 . . ? C1 C2 H2 109.2 . . ? O2 C3 O1 106.2(2) . . ? O2 C3 C5 112.3(3) . . ? O1 C3 C5 108.8(2) . . ? O2 C3 C6 108.8(2) . . ? O1 C3 C6 108.8(2) . . ? C5 C3 C6 111.6(2) . . ? C12 C7 C8 117.6(3) . . ? C12 C7 C1 122.2(3) . . ? C8 C7 C1 120.1(3) . . ? C9 C8 C7 121.1(3) . . ? C9 C8 H8 119.4 . . ? C7 C8 H8 119.4 . . ? C10 C9 C8 120.1(3) . . ? C10 C9 H9 119.9 . . ? C8 C9 H9 119.9 . . ? C9 C10 C11 119.6(3) . . ? C9 C10 H10 120.2 . . ? C11 C10 H10 120.2 . . ? C12 C11 C10 120.2(3) . . ? C12 C11 H11 119.9 . . ? C10 C11 H11 119.9 . . ? C11 C12 C7 121.4(3) . . ? C11 C12 H12 119.3 . . ? C7 C12 H12 119.3 . . ? C3' O1' C1' 117.7(17) . . ? C2' O2' C3' 100.7(17) . . ? O1' C1' C7' 104.1(18) . . ? O1' C1' C13 121.3(18) . . ? C7' C1' C13 107.8(15) . . ? O1' C1' C2' 90.9(14) . . ? C7' C1' C2' 109.7(19) . . ? C13 C1' C2' 121.2(19) . . ? O2' C2' C4' 117(3) . . ? O2' C2' C1' 108.1(16) . . ? C4' C2' C1' 116(2) . . ? O2' C2' H2' 104.8 . . ? C4' C2' H2' 104.8 . . ? C1' C2' H2' 104.8 . . ? O2' C3' O1' 101.9(16) . . ? O2' C3' C5' 115(2) . . ? O1' C3' C5' 110(2) . . ? O2' C3' C6' 109(2) . . ? O1' C3' C6' 106(2) . . ? C5' C3' C6' 114(3) . . ? C2' C4' H4D 109.5 . . ? C2' C4' H4E 109.5 . . ? H4D C4' H4E 109.5 . . ? C2' C4' H4F 109.5 . . ? H4D C4' H4F 109.5 . . ? H4E C4' H4F 109.5 . . ? C3' C5' H5D 109.5 . . ? C3' C5' H5E 109.5 . . ? H5D C5' H5E 109.5 . . ? C3' C5' H5F 109.5 . . ? H5D C5' H5F 109.5 . . ? H5E C5' H5F 109.5 . . ? C3' C6' H6D 109.5 . . ? C3' C6' H6E 109.5 . . ? H6D C6' H6E 109.5 . . ? C3' C6' H6F 109.5 . . ? H6D C6' H6F 109.5 . . ? H6E C6' H6F 109.5 . . ? C8' C7' C12' 120.0 . . ? C8' C7' C1' 126.3(17) . . ? C12' C7' C1' 113.0(18) . . ? C9' C8' C7' 120.0 . . ? C9' C8' H8' 120.0 . . ? C7' C8' H8' 120.0 . . ? C10' C9' C8' 120.0 . . ? C10' C9' H9' 120.0 . . ? C8' C9' H9' 120.0 . . ? C9' C10' C11' 120.0 . . ? C9' C10' H10' 120.0 . . ? C11' C10' H10' 120.0 . . ? C12' C11' C10' 120.0 . . ? C12' C11' H11' 120.0 . . ? C10' C11' H11' 120.0 . . ? C11' C12' C7' 120.0 . . ? C11' C12' H12' 120.0 . . ? C7' C12' H12' 120.0 . . ? C16 O3 C15 117.57(17) . . ? C16 N1 C17 127.80(18) . . ? C16 N1 H1 116.1 . . ? C17 N1 H1 116.1 . . ? C14 C13 C1' 109.1(10) . . ? C14 C13 C1 114.0(2) . . ? C14 C13 H13A 108.8 . . ? C1' C13 H13A 103.8 . . ? C1 C13 H13A 108.8 . . ? C14 C13 H13B 108.8 . . ? C1' C13 H13B 118.4 . . ? C1 C13 H13B 108.8 . . ? H13A C13 H13B 107.6 . . ? C15 C14 C13 112.12(19) . . ? C15 C14 H14A 109.2 . . ? C13 C14 H14A 109.2 . . ? C15 C14 H14B 109.2 . . ? C13 C14 H14B 109.2 . . ? H14A C14 H14B 107.9 . . ? O3 C15 C14 106.56(18) . . ? O3 C15 H15A 110.4 . . ? C14 C15 H15A 110.4 . . ? O3 C15 H15B 110.4 . . ? C14 C15 H15B 110.4 . . ? H15A C15 H15B 108.6 . . ? O4 C16 N1 128.3(2) . . ? O4 C16 O3 123.2(2) . . ? N1 C16 O3 108.57(18) . . ? C18 C17 C22 119.5(2) . . ? C18 C17 N1 117.21(19) . . ? C22 C17 N1 123.2(2) . . ? C17 C18 C19 120.3(2) . . ? C17 C18 H18 119.8 . . ? C19 C18 H18 119.8 . . ? C20 C19 C18 120.3(2) . . ? C20 C19 H19 119.8 . . ? C18 C19 H19 119.8 . . ? C21 C20 C19 119.1(2) . . ? C21 C20 H20 120.5 . . ? C19 C20 H20 120.5 . . ? C20 C21 C22 121.6(2) . . ? C20 C21 H21 119.2 . . ? C22 C21 H21 119.2 . . ? C21 C22 C17 119.1(2) . . ? C21 C22 H22 120.5 . . ? C17 C22 H22 120.5 . . ? C25 O5 C23 109.8(3) . . ? C25 O6 C24 106.8(2) . . ? O5 C23 C29 108.8(4) . . ? O5 C23 C35 109.7(4) . . ? C29 C23 C35 113.3(5) . . ? O5 C23 C24 99.9(4) . . ? C29 C23 C24 111.4(4) . . ? C35 C23 C24 112.8(3) . . ? O6 C24 C26 109.2(3) . . ? O6 C24 C23 103.1(3) . . ? C26 C24 C23 118.4(4) . . ? O6 C24 H24 108.6 . . ? C26 C24 H24 108.6 . . ? C23 C24 H24 108.6 . . ? O6 C25 O5 105.8(3) . . ? O6 C25 C28 108.7(3) . . ? O5 C25 C28 109.8(3) . . ? O6 C25 C27 111.5(3) . . ? O5 C25 C27 107.8(3) . . ? C28 C25 C27 113.0(3) . . ? C30 C29 C34 118.5(6) . . ? C30 C29 C23 119.6(7) . . ? C34 C29 C23 121.9(7) . . ? C31 C30 C29 121.1(4) . . ? C31 C30 H30 119.4 . . ? C29 C30 H30 119.4 . . ? C32 C31 C30 120.3(3) . . ? C32 C31 H31 119.9 . . ? C30 C31 H31 119.9 . . ? C31 C32 C33 119.3(4) . . ? C31 C32 H32 120.4 . . ? C33 C32 H32 120.4 . . ? C32 C33 C34 120.7(5) . . ? C32 C33 H33 119.6 . . ? C34 C33 H33 119.6 . . ? C33 C34 C29 120.1(5) . . ? C33 C34 H34 119.9 . . ? C29 C34 H34 119.9 . . ? C25' O5' C23' 113.3(9) . . ? C25' O6' C24' 105.5(7) . . ? O5' C23' C29' 109.1(10) . . ? O5' C23' C35 114.7(10) . . ? C29' C23' C35 106.8(7) . . ? O5' C23' C24' 97.1(8) . . ? C29' C23' C24' 110.6(9) . . ? C35 C23' C24' 118.1(9) . . ? O6' C24' C26' 107.9(8) . . ? O6' C24' C23' 104.0(7) . . ? C26' C24' C23' 116.8(11) . . ? O6' C24' H24' 109.3 . . ? C26' C24' H24' 109.3 . . ? C23' C24' H24' 109.3 . . ? O6' C25' O5' 103.9(8) . . ? O6' C25' C27' 111.5(9) . . ? O5' C25' C27' 109.2(11) . . ? O6' C25' C28' 106.7(14) . . ? O5' C25' C28' 112.8(13) . . ? C27' C25' C28' 112.4(14) . . ? C24' C26' H26D 109.5 . . ? C24' C26' H26E 109.5 . . ? H26D C26' H26E 109.5 . . ? C24' C26' H26F 109.5 . . ? H26D C26' H26F 109.5 . . ? H26E C26' H26F 109.5 . . ? C25' C27' H27D 109.5 . . ? C25' C27' H27E 109.5 . . ? H27D C27' H27E 109.5 . . ? C25' C27' H27F 109.5 . . ? H27D C27' H27F 109.5 . . ? H27E C27' H27F 109.5 . . ? C25' C28' H28D 109.5 . . ? C25' C28' H28E 109.5 . . ? H28D C28' H28E 109.5 . . ? C25' C28' H28F 109.5 . . ? H28D C28' H28F 109.5 . . ? H28E C28' H28F 109.5 . . ? C30' C29' C34' 120.0 . . ? C30' C29' C23' 122.1(7) . . ? C34' C29' C23' 117.7(7) . . ? C29' C30' C31' 120.0 . . ? C29' C30' H30' 120.0 . . ? C31' C30' H30' 120.0 . . ? C30' C31' C32' 120.0 . . ? C30' C31' H31' 120.0 . . ? C32' C31' H31' 120.0 . . ? C33' C32' C31' 120.0 . . ? C33' C32' H32' 120.0 . . ? C31' C32' H32' 120.0 . . ? C32' C33' C34' 120.0 . . ? C32' C33' H33' 120.0 . . ? C34' C33' H33' 120.0 . . ? C33' C34' C29' 120.0 . . ? C33' C34' H34' 120.0 . . ? C29' C34' H34' 120.0 . . ? C38 O7 C37 116.82(16) . . ? C38 N2 C39 128.44(18) . . ? C38 N2 H2A 115.8 . . ? C39 N2 H2A 115.8 . . ? C36 C35 C23 114.1(3) . . ? C36 C35 C23' 116.0(6) . . ? C36 C35 H35A 108.7 . . ? C23 C35 H35A 108.7 . . ? C23' C35 H35A 113.3 . . ? C36 C35 H35B 108.7 . . ? C23 C35 H35B 108.7 . . ? C23' C35 H35B 101.8 . . ? H35A C35 H35B 107.6 . . ? C35 C36 C37 112.11(19) . . ? C35 C36 H36A 109.2 . . ? C37 C36 H36A 109.2 . . ? C35 C36 H36B 109.2 . . ? C37 C36 H36B 109.2 . . ? H36A C36 H36B 107.9 . . ? O7 C37 C36 106.08(17) . . ? O7 C37 H37A 110.5 . . ? C36 C37 H37A 110.5 . . ? O7 C37 H37B 110.5 . . ? C36 C37 H37B 110.5 . . ? H37A C37 H37B 108.7 . . ? O8 C38 O7 123.5(2) . . ? O8 C38 N2 127.08(19) . . ? O7 C38 N2 109.40(17) . . ? C40 C39 C44 119.0(2) . . ? C40 C39 N2 124.0(2) . . ? C44 C39 N2 116.94(19) . . ? C41 C40 C39 119.4(2) . . ? C41 C40 H40 120.3 . . ? C39 C40 H40 120.3 . . ? C42 C41 C40 121.7(2) . . ? C42 C41 H41 119.1 . . ? C40 C41 H41 119.1 . . ? C41 C42 C43 118.3(2) . . ? C41 C42 H42 120.8 . . ? C43 C42 H42 120.8 . . ? C44 C43 C42 121.0(2) . . ? C44 C43 H43 119.5 . . ? C42 C43 H43 119.5 . . ? C43 C44 C39 120.5(2) . . ? C43 C44 H44 119.7 . . ? C39 C44 H44 119.7 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.193 _refine_diff_density_min -0.266 _refine_diff_density_rms 0.047