# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_BH1P8 _database_code_depnum_ccdc_archive 'CCDC 821274' #TrackingRef 'BH1P.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; t-Butyloxycarbonyl-leucyl-phenylalanyl-valyl-D-prolyl -alanyl-leucyl-phenylalanyl-valyl-methyl ester ; _chemical_name_common Boc-Leu-Phe-Val-D-Pro-Ala-Leu-Phe-Val-OMe _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C54 H78 N8 O12' _chemical_formula_weight 1031.24 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0000 '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 0.0311 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 18.7511(9) _cell_length_b 23.3396(11) _cell_length_c 28.1926(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 12338.3(10) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needles _exptl_crystal_colour colorless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.110 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4432 _exptl_absorpt_coefficient_mu 0.644 _exptl_absorpt_correction_type ? _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 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; BRUKER AXS SMART APEXII ULTRA CCD with Cu source ; _diffrn_measurement_method 'omega and phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 73135 _diffrn_reflns_av_R_equivalents 0.1273 _diffrn_reflns_av_sigmaI/netI 0.1012 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.46 _diffrn_reflns_theta_max 72.27 _reflns_number_total 12534 _reflns_number_gt 3798 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXD-97 (Schneider and Sheldrick, 2002)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.1929P)^2^+0.0000P] 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 'riding over the heavy atom' _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0072(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -10(10) _refine_ls_number_reflns 12534 _refine_ls_number_parameters 1334 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2319 _refine_ls_R_factor_gt 0.1208 _refine_ls_wR_factor_ref 0.4029 _refine_ls_wR_factor_gt 0.2897 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 2.796 _refine_ls_shift/su_mean 0.135 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C13 C 0.4018(18) 0.8397(14) 0.5979(12) 0.269(16) Uani 1 1 d . . . C12 C 0.3307(18) 0.7996(14) 0.6672(8) 0.272(16) Uani 1 1 d . . . H12A H 0.3759 0.7925 0.6821 0.408 Uiso 1 1 calc R . . H12B H 0.3154 0.7658 0.6508 0.408 Uiso 1 1 calc R . . H12C H 0.2961 0.8097 0.6908 0.408 Uiso 1 1 calc R . . C14 C 0.2688(15) 0.8609(15) 0.6048(10) 0.259(15) Uani 1 1 d . . . H14A H 0.2316 0.8688 0.6273 0.388 Uiso 1 1 calc R . . H14B H 0.2563 0.8278 0.5865 0.388 Uiso 1 1 calc R . . H14C H 0.2746 0.8933 0.5841 0.388 Uiso 1 1 calc R . . C11 C 0.3385(15) 0.8498(12) 0.6312(8) 0.193(9) Uani 1 1 d . . . O1 O 0.3504(8) 0.9046(6) 0.6581(5) 0.168(4) Uani 1 1 d . . . C10' C 0.4092(12) 0.9127(11) 0.6847(7) 0.137(5) Uani 1 1 d . . . O10 O 0.4569(9) 0.8811(7) 0.6916(6) 0.193(6) Uani 1 1 d . . . N11 N 0.4026(6) 0.9652(7) 0.7033(5) 0.130(4) Uani 1 1 d . . . H11 H 0.3702 0.9883 0.6932 0.156 Uiso 1 1 calc R . . C11A C 0.4500(8) 0.9826(7) 0.7403(5) 0.119(4) Uani 1 1 d . . . H11A H 0.4979 0.9687 0.7324 0.143 Uiso 1 1 calc R . . C11' C 0.4301(8) 0.9590(6) 0.7884(5) 0.114(4) Uani 1 1 d . . . O11 O 0.3683(5) 0.9477(6) 0.7964(4) 0.162(4) Uani 1 1 d . . . C11B C 0.4527(9) 1.0476(9) 0.7432(5) 0.146(6) Uani 1 1 d . . . H11B H 0.4915 1.0589 0.7639 0.176 Uiso 1 1 calc R . . H11C H 0.4085 1.0615 0.7570 0.176 Uiso 1 1 calc R . . C11G C 0.4635(9) 1.0757(9) 0.6935(6) 0.141(5) Uani 1 1 d . . . H11G H 0.4238 1.0635 0.6732 0.169 Uiso 1 1 calc R . . C11D C 0.4595(13) 1.1410(11) 0.6984(11) 0.229(12) Uani 1 1 d . . . H11D H 0.4150 1.1515 0.7129 0.343 Uiso 1 1 calc R . . H11E H 0.4628 1.1583 0.6676 0.343 Uiso 1 1 calc R . . H11F H 0.4982 1.1542 0.7179 0.343 Uiso 1 1 calc R . . C11E C 0.5282(15) 1.0585(12) 0.6711(8) 0.216(10) Uani 1 1 d . . . H11H H 0.5294 1.0175 0.6686 0.324 Uiso 1 1 calc R . . H11I H 0.5681 1.0713 0.6896 0.324 Uiso 1 1 calc R . . H11J H 0.5307 1.0751 0.6400 0.324 Uiso 1 1 calc R . . N12 N 0.4817(6) 0.9488(6) 0.8192(4) 0.122(4) Uani 1 1 d . . . H12 H 0.5232 0.9637 0.8148 0.146 Uiso 1 1 calc R . . C12A C 0.4692(8) 0.9122(7) 0.8611(5) 0.116(4) Uani 1 1 d . . . H12D H 0.4181 0.9042 0.8635 0.139 Uiso 1 1 calc R . . C12' C 0.4933(7) 0.9432(6) 0.9058(5) 0.112(4) Uani 1 1 d . . . O12 O 0.5541(5) 0.9645(5) 0.9086(3) 0.129(3) Uani 1 1 d . . . C12B C 0.5082(8) 0.8571(8) 0.8512(6) 0.134(5) Uani 1 1 d . . . H12E H 0.4888 0.8399 0.8226 0.161 Uiso 1 1 calc R . . H12F H 0.5581 0.8655 0.8453 0.161 Uiso 1 1 calc R . . C12G C 0.5028(10) 0.8137(8) 0.8920(6) 0.139(5) Uani 1 1 d . . . C12D C 0.5612(16) 0.7870(12) 0.9098(12) 0.221(11) Uani 1 1 d . . . H12G H 0.6060 0.7978 0.8989 0.265 Uiso 1 1 calc R . . C12E C 0.5562(16) 0.7427(15) 0.9449(14) 0.249(15) Uani 1 1 d . . . H12H H 0.5960 0.7239 0.9570 0.298 Uiso 1 1 calc R . . C12F C 0.489(2) 0.7305(12) 0.9588(8) 0.199(9) Uani 1 1 d . . . H12I H 0.4848 0.7042 0.9834 0.238 Uiso 1 1 calc R . . C12Z C 0.4277(14) 0.7513(11) 0.9416(8) 0.169(7) Uani 1 1 d . . . H12Z H 0.3838 0.7366 0.9510 0.203 Uiso 1 1 calc R . . C12H C 0.4327(10) 0.7979(8) 0.9078(6) 0.143(5) Uani 1 1 d . . . H12J H 0.3923 0.8168 0.8968 0.172 Uiso 1 1 calc R . . N13 N 0.4476(6) 0.9442(5) 0.9413(4) 0.122(3) Uani 1 1 d . . . H13 H 0.4081 0.9259 0.9380 0.147 Uiso 1 1 calc R . . C13A C 0.4603(11) 0.9752(10) 0.9871(5) 0.162(7) Uani 1 1 d . . . H13A H 0.5106 0.9864 0.9887 0.195 Uiso 1 1 calc R . . C13' C 0.4439(14) 0.9291(10) 1.0289(6) 0.156(7) Uani 1 1 d . . . O13 O 0.3830(6) 0.9307(5) 1.0474(4) 0.150(4) Uani 1 1 d . . . C13B C 0.4124(15) 1.0308(12) 0.9911(8) 0.192(9) Uani 1 1 d . . . H13B H 0.3627 1.0181 0.9933 0.230 Uiso 1 1 calc R . . C13G C 0.4187(18) 1.0654(15) 0.9485(13) 0.291(17) Uani 1 1 d . . . H13C H 0.4051 1.0429 0.9214 0.437 Uiso 1 1 calc R . . H13D H 0.4672 1.0779 0.9449 0.437 Uiso 1 1 calc R . . H13E H 0.3880 1.0981 0.9510 0.437 Uiso 1 1 calc R . . C13D C 0.427(2) 1.0624(17) 1.0311(12) 0.32(2) Uani 1 1 d . . . H13F H 0.4176 1.0396 1.0587 0.474 Uiso 1 1 calc R . . H13G H 0.3969 1.0958 1.0316 0.474 Uiso 1 1 calc R . . H13H H 0.4759 1.0739 1.0309 0.474 Uiso 1 1 calc R . . N14 N 0.4938(8) 0.8912(8) 1.0404(4) 0.140(5) Uani 1 1 d . . . C14A C 0.4822(9) 0.8571(11) 1.0840(6) 0.165(8) Uani 1 1 d . . . H14D H 0.4616 0.8804 1.1095 0.198 Uiso 1 1 calc R . . C14' C 0.4367(12) 0.8060(13) 1.0733(6) 0.157(7) Uani 1 1 d . . . O14 O 0.4590(7) 0.7533(8) 1.0683(6) 0.191(6) Uani 1 1 d . . . C14B C 0.5613(10) 0.8371(14) 1.0966(9) 0.231(12) Uani 1 1 d . . . H14E H 0.5840 0.8630 1.1189 0.277 Uiso 1 1 calc R . . H14F H 0.5623 0.7984 1.1091 0.277 Uiso 1 1 calc R . . C14G C 0.5952(11) 0.8406(14) 1.0478(10) 0.220(12) Uani 1 1 d . . . H14G H 0.6465 0.8446 1.0511 0.264 Uiso 1 1 calc R . . H14H H 0.5857 0.8056 1.0304 0.264 Uiso 1 1 calc R . . C14D C 0.5660(9) 0.8914(12) 1.0201(7) 0.195(10) Uani 1 1 d . . . H14I H 0.5915 0.9265 1.0270 0.234 Uiso 1 1 calc R . . H14J H 0.5657 0.8845 0.9862 0.234 Uiso 1 1 calc R . . N15 N 0.3666(7) 0.8149(7) 1.0654(4) 0.136(4) Uani 1 1 d . . . H15 H 0.3516 0.8494 1.0691 0.164 Uiso 1 1 calc R . . C15A C 0.3136(10) 0.7728(8) 1.0516(5) 0.136(5) Uani 1 1 d . . . C15' C 0.2617(9) 0.7938(10) 1.0143(6) 0.125(5) Uani 1 1 d . . . O15 O 0.2208(9) 0.7629(7) 0.9974(6) 0.194(6) Uani 1 1 d . . . C15B C 0.2699(10) 0.7500(9) 1.0935(6) 0.167(7) Uani 1 1 d . . . H15A H 0.3016 0.7355 1.1174 0.251 Uiso 1 1 calc R . . H15B H 0.2392 0.7198 1.0827 0.251 Uiso 1 1 calc R . . H15C H 0.2417 0.7804 1.1066 0.251 Uiso 1 1 calc R . . N16 N 0.2614(6) 0.8523(7) 1.0064(4) 0.119(3) Uani 1 1 d . . . H16 H 0.2919 0.8734 1.0210 0.143 Uiso 1 1 calc R . . C16A C 0.2113(7) 0.8793(7) 0.9743(5) 0.121(4) Uani 1 1 d . . . H16A H 0.1692 0.8548 0.9708 0.145 Uiso 1 1 calc R . . C16' C 0.2453(8) 0.8870(7) 0.9271(5) 0.117(4) Uani 1 1 d . . . O16 O 0.3076(5) 0.9067(5) 0.9230(3) 0.142(4) Uani 1 1 d . . . C16B C 0.1871(10) 0.9404(7) 0.9934(5) 0.145(6) Uani 1 1 d . . . H16B H 0.2289 0.9641 0.9989 0.174 Uiso 1 1 calc R . . H16C H 0.1578 0.9592 0.9698 0.174 Uiso 1 1 calc R . . C16G C 0.1446(16) 0.9345(11) 1.0401(8) 0.186(8) Uani 1 1 d . . . H16G H 0.1631 0.9048 1.0614 0.223 Uiso 1 1 calc R . . C16D C 0.0747(19) 0.9264(19) 1.0273(9) 0.281(18) Uani 1 1 d . . . H16D H 0.0699 0.8903 1.0114 0.421 Uiso 1 1 calc R . . H16E H 0.0600 0.9568 1.0065 0.421 Uiso 1 1 calc R . . H16F H 0.0453 0.9266 1.0552 0.421 Uiso 1 1 calc R . . C16E C 0.138(3) 0.990(2) 1.0621(14) 0.46(4) Uani 1 1 d . . . H16H H 0.1838 1.0020 1.0742 0.685 Uiso 1 1 calc R . . H16I H 0.1045 0.9883 1.0877 0.685 Uiso 1 1 calc R . . H16J H 0.1220 1.0176 1.0390 0.685 Uiso 1 1 calc R . . N17 N 0.2047(5) 0.8821(5) 0.8895(4) 0.107(3) Uani 1 1 d . . . H17 H 0.1619 0.8699 0.8938 0.128 Uiso 1 1 calc R . . C17A C 0.2259(6) 0.8957(6) 0.8406(4) 0.104(4) Uani 1 1 d . . . H17A H 0.2776 0.9022 0.8400 0.125 Uiso 1 1 calc R . . C17' C 0.1881(7) 0.9516(7) 0.8265(5) 0.119(4) Uani 1 1 d . . . O17 O 0.1235(5) 0.9558(5) 0.8339(4) 0.144(4) Uani 1 1 d . . . C17B C 0.2081(7) 0.8483(7) 0.8062(5) 0.120(4) Uani 1 1 d . . . H17B H 0.1574 0.8401 0.8076 0.144 Uiso 1 1 calc R . . H17C H 0.2194 0.8605 0.7742 0.144 Uiso 1 1 calc R . . C17G C 0.2487(10) 0.7965(8) 0.8179(5) 0.118(4) Uani 1 1 d . . . C17D C 0.2253(10) 0.7573(10) 0.8460(8) 0.154(6) Uani 1 1 d . . . H17D H 0.1808 0.7630 0.8597 0.185 Uiso 1 1 calc R . . C17E C 0.2613(15) 0.7072(10) 0.8575(8) 0.173(7) Uani 1 1 d . . . H17E H 0.2392 0.6794 0.8760 0.208 Uiso 1 1 calc R . . C17F C 0.3283(18) 0.6990(10) 0.8418(13) 0.205(12) Uani 1 1 d . . . H17F H 0.3557 0.6688 0.8532 0.246 Uiso 1 1 calc R . . C17Z C 0.3548(13) 0.7353(13) 0.8093(9) 0.190(10) Uani 1 1 d . . . H17Z H 0.3974 0.7264 0.7941 0.228 Uiso 1 1 calc R . . C17H C 0.3178(10) 0.7886(8) 0.7975(6) 0.143(5) Uani 1 1 d . . . H17H H 0.3382 0.8159 0.7777 0.171 Uiso 1 1 calc R . . N18 N 0.2283(5) 0.9922(5) 0.8087(4) 0.112(3) Uani 1 1 d . . . H18 H 0.2730 0.9856 0.8048 0.134 Uiso 1 1 calc R . . C18A C 0.2004(8) 1.0476(7) 0.7954(6) 0.130(5) Uani 1 1 d . . . H18A H 0.1482 1.0466 0.7954 0.157 Uiso 1 1 calc R . . C18' C 0.2253(10) 1.0646(12) 0.7508(9) 0.181(8) Uani 1 1 d . . . O18 O 0.2681(8) 1.0376(6) 0.7243(4) 0.175(5) Uani 1 1 d . . . C18B C 0.2279(9) 1.0937(9) 0.8328(7) 0.147(6) Uani 1 1 d . . . H18B H 0.2076 1.1304 0.8228 0.177 Uiso 1 1 calc R . . C18G C 0.1968(9) 1.0816(9) 0.8819(6) 0.159(6) Uani 1 1 d . . . H18C H 0.2131 1.1102 0.9038 0.239 Uiso 1 1 calc R . . H18D H 0.2119 1.0444 0.8924 0.239 Uiso 1 1 calc R . . H18E H 0.1457 1.0826 0.8802 0.239 Uiso 1 1 calc R . . C18D C 0.3086(10) 1.1022(8) 0.8330(7) 0.159(6) Uani 1 1 d . . . H18F H 0.3245 1.1113 0.8016 0.238 Uiso 1 1 calc R . . H18G H 0.3314 1.0676 0.8436 0.238 Uiso 1 1 calc R . . H18H H 0.3207 1.1330 0.8541 0.238 Uiso 1 1 calc R . . O1M O 0.2000(8) 1.1132(7) 0.7321(5) 0.196(5) Uani 1 1 d . . . C1M C 0.2198(14) 1.1311(13) 0.6837(8) 0.221(11) Uani 1 1 d . . . H1M1 H 0.1975 1.1672 0.6765 0.332 Uiso 1 1 calc R . . H1M2 H 0.2041 1.1027 0.6614 0.332 Uiso 1 1 calc R . . H1M3 H 0.2706 1.1352 0.6816 0.332 Uiso 1 1 calc R . . C23 C -0.303(5) 1.195(2) 1.0857(10) 0.76(10) Uani 1 1 d . . . H23A H -0.3411 1.1684 1.0924 1.139 Uiso 1 1 calc R . . H23B H -0.3024 1.2241 1.1098 1.139 Uiso 1 1 calc R . . H23C H -0.2586 1.1753 1.0851 1.139 Uiso 1 1 calc R . . C24 C -0.364(2) 1.2688(15) 1.0364(10) 0.26(2) Uani 1 1 d . . . H24A H -0.3535 1.2821 1.0050 0.393 Uiso 1 1 calc R . . H24B H -0.3568 1.2993 1.0587 0.393 Uiso 1 1 calc R . . H24C H -0.4132 1.2566 1.0378 0.393 Uiso 1 1 calc R . . C22 C -0.249(3) 1.259(2) 1.0418(16) 0.42(4) Uani 1 1 d . . . C21 C -0.313(3) 1.216(4) 1.0494(16) 0.38(7) Uani 1 1 d . . . O2 O -0.2844(13) 1.1920(12) 1.0014(7) 0.280(12) Uani 1 1 d . . . C20' C -0.3277(16) 1.1592(13) 0.9818(14) 0.202(11) Uani 1 1 d . . . O20 O -0.3872(14) 1.1517(8) 0.9952(6) 0.218(7) Uani 1 1 d . . . N21 N -0.3018(9) 1.1362(9) 0.9448(6) 0.186(7) Uani 1 1 d . . . H21 H -0.2588 1.1445 0.9367 0.223 Uiso 1 1 calc R . . C21A C -0.3430(8) 1.0955(7) 0.9150(6) 0.131(5) Uani 1 1 d . . . H21A H -0.3673 1.0685 0.9362 0.158 Uiso 1 1 calc R . . C21' C -0.2920(8) 1.0632(8) 0.8869(6) 0.124(5) Uani 1 1 d . . . O21 O -0.2306(5) 1.0795(4) 0.8793(3) 0.128(3) Uani 1 1 d . . . C21B C -0.3967(19) 1.128(2) 0.8904(15) 0.37(3) Uani 1 1 d . . . H21B H -0.4409 1.1099 0.8998 0.443 Uiso 1 1 calc R . . H21C H -0.3963 1.1648 0.9067 0.443 Uiso 1 1 calc R . . C21G C -0.4071(18) 1.1413(18) 0.8488(15) 0.266(18) Uani 1 1 d . . . H21G H -0.3809 1.1773 0.8528 0.319 Uiso 1 1 calc R . . C21D C -0.4829(19) 1.1753(18) 0.8465(17) 0.37(3) Uani 1 1 d . . . H21D H -0.4900 1.1902 0.8152 0.559 Uiso 1 1 calc R . . H21E H -0.4824 1.2063 0.8689 0.559 Uiso 1 1 calc R . . H21F H -0.5210 1.1494 0.8542 0.559 Uiso 1 1 calc R . . C21E C -0.3667(13) 1.1285(15) 0.8005(11) 0.263(14) Uani 1 1 d . . . H21H H -0.3847 1.1534 0.7761 0.394 Uiso 1 1 calc R . . H21I H -0.3745 1.0894 0.7915 0.394 Uiso 1 1 calc R . . H21J H -0.3166 1.1351 0.8046 0.394 Uiso 1 1 calc R . . N22 N -0.3192(5) 1.0159(6) 0.8708(4) 0.118(3) Uani 1 1 d . . . H22 H -0.3630 1.0079 0.8771 0.142 Uiso 1 1 calc R . . C22A C -0.2759(6) 0.9744(6) 0.8414(4) 0.100(3) Uani 1 1 d . . . H22A H -0.2271 0.9890 0.8384 0.120 Uiso 1 1 calc R . . C22' C -0.3077(8) 0.9696(6) 0.7938(5) 0.114(4) Uani 1 1 d . . . O22 O -0.3745(5) 0.9683(5) 0.7858(3) 0.131(3) Uani 1 1 d . . . C22B C -0.2736(9) 0.9136(7) 0.8630(6) 0.136(5) Uani 1 1 d . . . H22B H -0.3221 0.8998 0.8670 0.163 Uiso 1 1 calc R . . H22C H -0.2497 0.8881 0.8410 0.163 Uiso 1 1 calc R . . C22G C -0.2362(9) 0.9107(6) 0.9100(6) 0.121(4) Uani 1 1 d . . . C22D C -0.2652(10) 0.9195(9) 0.9509(7) 0.152(6) Uani 1 1 d . . . H22D H -0.3134 0.9286 0.9521 0.182 Uiso 1 1 calc R . . C22E C -0.2287(14) 0.9161(9) 0.9920(7) 0.163(7) Uani 1 1 d . . . H22E H -0.2510 0.9270 1.0201 0.196 Uiso 1 1 calc R . . C22F C -0.1575(16) 0.8965(9) 0.9935(11) 0.184(8) Uani 1 1 d . . . H22F H -0.1334 0.8905 1.0219 0.221 Uiso 1 1 calc R . . C22Z C -0.1271(11) 0.8872(8) 0.9512(10) 0.149(6) Uani 1 1 d . . . H22Z H -0.0796 0.8758 0.9507 0.179 Uiso 1 1 calc R . . C22H C -0.1612(9) 0.8933(7) 0.9090(6) 0.131(5) Uani 1 1 d . . . H22H H -0.1377 0.8866 0.8805 0.157 Uiso 1 1 calc R . . N23 N -0.2645(5) 0.9637(5) 0.7573(3) 0.108(3) Uani 1 1 d . . . H23 H -0.2204 0.9711 0.7629 0.130 Uiso 1 1 calc R . . C23A C -0.2805(7) 0.9462(8) 0.7080(4) 0.122(4) Uani 1 1 d . . . H23D H -0.3322 0.9446 0.7032 0.146 Uiso 1 1 calc R . . C23' C -0.2491(10) 0.8878(8) 0.7036(5) 0.115(4) Uani 1 1 d . . . O23 O -0.1865(6) 0.8807(4) 0.6978(3) 0.126(3) Uani 1 1 d . . . C23B C -0.2435(12) 0.9900(10) 0.6685(5) 0.167(7) Uani 1 1 d . . . H23E H -0.1916 0.9850 0.6689 0.201 Uiso 1 1 calc R . . C23G C -0.2610(15) 1.0488(11) 0.6788(10) 0.225(11) Uani 1 1 d . . . H23F H -0.2410 1.0595 0.7088 0.337 Uiso 1 1 calc R . . H23G H -0.3119 1.0532 0.6799 0.337 Uiso 1 1 calc R . . H23H H -0.2418 1.0731 0.6544 0.337 Uiso 1 1 calc R . . C23D C -0.2749(18) 0.9679(10) 0.6191(6) 0.249(14) Uani 1 1 d . . . H23I H -0.2619 0.9285 0.6145 0.374 Uiso 1 1 calc R . . H23J H -0.2558 0.9907 0.5938 0.374 Uiso 1 1 calc R . . H23K H -0.3259 0.9713 0.6194 0.374 Uiso 1 1 calc R . . N24 N -0.2933(6) 0.8448(7) 0.7102(4) 0.122(4) Uani 1 1 d . . . C24A C -0.2622(7) 0.7842(6) 0.7158(6) 0.126(4) Uani 1 1 d . . . H24D H -0.2379 0.7716 0.6869 0.151 Uiso 1 1 calc R . . C24' C -0.2122(9) 0.7877(7) 0.7567(6) 0.126(4) Uani 1 1 d . . . O24 O -0.2290(6) 0.8066(5) 0.7969(4) 0.144(3) Uani 1 1 d . . . C24B C -0.3301(10) 0.7482(7) 0.7255(8) 0.174(8) Uani 1 1 d . . . H24E H -0.3407 0.7245 0.6981 0.209 Uiso 1 1 calc R . . H24F H -0.3220 0.7231 0.7524 0.209 Uiso 1 1 calc R . . C24G C -0.3857(12) 0.7827(11) 0.735(2) 0.39(4) Uani 1 1 d . . . H24G H -0.3958 0.7816 0.7683 0.468 Uiso 1 1 calc R . . H24H H -0.4272 0.7681 0.7180 0.468 Uiso 1 1 calc R . . C24D C -0.3739(8) 0.8440(9) 0.7201(8) 0.168(7) Uani 1 1 d . . . H24I H -0.4011 0.8536 0.6919 0.201 Uiso 1 1 calc R . . H24J H -0.3864 0.8703 0.7454 0.201 Uiso 1 1 calc R . . N25 N -0.1459(7) 0.7651(5) 0.7526(4) 0.125(4) Uani 1 1 d . . . H25 H -0.1355 0.7487 0.7261 0.150 Uiso 1 1 calc R . . C25A C -0.0912(8) 0.7661(7) 0.7888(5) 0.118(4) Uani 1 1 d . . . C25' C -0.0496(9) 0.8189(9) 0.7908(6) 0.130(5) Uani 1 1 d . . . O25 O 0.0030(8) 0.8223(6) 0.8158(4) 0.176(5) Uani 1 1 d . . . C25B C -0.0457(10) 0.7135(8) 0.7829(7) 0.156(6) Uani 1 1 d . . . H25A H -0.0755 0.6801 0.7829 0.234 Uiso 1 1 calc R . . H25B H -0.0123 0.7111 0.8086 0.234 Uiso 1 1 calc R . . H25C H -0.0203 0.7157 0.7534 0.234 Uiso 1 1 calc R . . N26 N -0.0641(6) 0.8644(6) 0.7630(5) 0.125(4) Uani 1 1 d . . . H26 H -0.0994 0.8618 0.7437 0.149 Uiso 1 1 calc R . . C26A C -0.0234(7) 0.9179(7) 0.7637(5) 0.118(4) Uani 1 1 d . . . H26A H 0.0255 0.9105 0.7744 0.142 Uiso 1 1 calc R . . C26' C -0.0593(8) 0.9582(7) 0.7966(5) 0.121(4) Uani 1 1 d . . . O26 O -0.1236(5) 0.9744(5) 0.7916(4) 0.139(3) Uani 1 1 d . . . C26B C -0.0227(9) 0.9418(8) 0.7113(6) 0.143(5) Uani 1 1 d . . . H26B H -0.0087 0.9116 0.6897 0.171 Uiso 1 1 calc R . . H26C H -0.0703 0.9544 0.7027 0.171 Uiso 1 1 calc R . . C26G C 0.028(2) 0.9904(16) 0.7070(8) 0.262(15) Uani 1 1 d . . . H26G H 0.0315 1.0162 0.7343 0.315 Uiso 1 1 calc R . . C26D C 0.010(5) 1.017(3) 0.6602(18) 0.66(8) Uani 1 1 d . . . H26D H 0.0403 1.0499 0.6553 0.997 Uiso 1 1 calc R . . H26E H -0.0388 1.0289 0.6600 0.997 Uiso 1 1 calc R . . H26F H 0.0181 0.9898 0.6354 0.997 Uiso 1 1 calc R . . C26E C 0.108(2) 0.942(3) 0.6939(16) 0.49(5) Uani 1 1 d . . . H26H H 0.1495 0.9651 0.6897 0.730 Uiso 1 1 calc R . . H26I H 0.0987 0.9205 0.6655 0.730 Uiso 1 1 calc R . . H26J H 0.1148 0.9161 0.7199 0.730 Uiso 1 1 calc R . . N27 N -0.0214(6) 0.9813(5) 0.8312(5) 0.116(3) Uani 1 1 d . . . H27 H 0.0226 0.9712 0.8332 0.139 Uiso 1 1 calc R . . C27A C -0.0470(7) 1.0218(6) 0.8656(5) 0.108(4) Uani 1 1 d . . . H27A H -0.0980 1.0151 0.8707 0.129 Uiso 1 1 calc R . . C27' C -0.0369(7) 1.0813(7) 0.8472(4) 0.107(4) Uani 1 1 d . . . O27 O 0.0209(5) 1.0976(4) 0.8317(4) 0.131(3) Uani 1 1 d . . . C27B C -0.0086(7) 1.0150(7) 0.9122(5) 0.121(4) Uani 1 1 d . . . H27B H 0.0418 1.0222 0.9073 0.145 Uiso 1 1 calc R . . H27C H -0.0137 0.9757 0.9228 0.145 Uiso 1 1 calc R . . C27G C -0.0358(8) 1.0549(8) 0.9512(5) 0.129(5) Uani 1 1 d . . . C27D C -0.1037(10) 1.0475(8) 0.9707(6) 0.144(5) Uani 1 1 d . . . H27D H -0.1303 1.0160 0.9610 0.172 Uiso 1 1 calc R . . C27E C -0.1333(16) 1.0840(14) 1.0034(9) 0.195(10) Uani 1 1 d . . . H27E H -0.1797 1.0805 1.0147 0.234 Uiso 1 1 calc R . . C27F C -0.088(2) 1.1250(15) 1.0171(9) 0.206(12) Uani 1 1 d . . . H27F H -0.1048 1.1488 1.0412 0.247 Uiso 1 1 calc R . . C27Z C -0.0204(18) 1.1371(14) 1.0006(8) 0.212(12) Uani 1 1 d . . . H27Z H 0.0069 1.1672 1.0125 0.255 Uiso 1 1 calc R . . C27H C 0.0042(10) 1.1006(9) 0.9643(7) 0.154(6) Uani 1 1 d . . . H27H H 0.0476 1.1079 0.9495 0.185 Uiso 1 1 calc R . . N28 N -0.0924(6) 1.1152(5) 0.8501(4) 0.111(3) Uani 1 1 d . . . H28 H -0.1309 1.1019 0.8624 0.133 Uiso 1 1 calc R . . C28A C -0.0923(7) 1.1740(7) 0.8336(6) 0.118(4) Uani 1 1 d . . . H28A H -0.0479 1.1808 0.8161 0.142 Uiso 1 1 calc R . . C28' C -0.0931(16) 1.2121(11) 0.8759(10) 0.169(7) Uani 1 1 d . . . O28 O -0.1454(10) 1.2145(6) 0.9036(6) 0.189(5) Uani 1 1 d . . . C28B C -0.1538(8) 1.1893(7) 0.8018(7) 0.141(5) Uani 1 1 d . . . H28B H -0.1981 1.1830 0.8196 0.169 Uiso 1 1 calc R . . C28G C -0.1515(11) 1.2536(9) 0.7859(10) 0.214(10) Uani 1 1 d . . . H28C H -0.1532 1.2778 0.8134 0.322 Uiso 1 1 calc R . . H28D H -0.1918 1.2616 0.7659 0.322 Uiso 1 1 calc R . . H28E H -0.1083 1.2607 0.7687 0.322 Uiso 1 1 calc R . . C28D C -0.1555(13) 1.1522(10) 0.7589(7) 0.191(8) Uani 1 1 d . . . H28F H -0.1595 1.1128 0.7684 0.287 Uiso 1 1 calc R . . H28G H -0.1123 1.1574 0.7411 0.287 Uiso 1 1 calc R . . H28H H -0.1956 1.1624 0.7396 0.287 Uiso 1 1 calc R . . O2M O -0.0410(11) 1.2457(8) 0.8851(7) 0.214(6) Uani 1 1 d . . . C2M C -0.081(3) 1.2760(18) 0.9377(11) 0.46(4) Uani 1 1 d . . . H2M1 H -0.0499 1.3046 0.9508 0.695 Uiso 1 1 calc R . . H2M2 H -0.0888 1.2463 0.9607 0.695 Uiso 1 1 calc R . . H2M3 H -0.1260 1.2934 0.9296 0.695 Uiso 1 1 calc R . . O1W O 0.0590(5) 0.8384(6) 0.9062(4) 0.166(5) Uani 1 1 d . . . O2W O 0.0961(5) 1.2077(5) 0.8366(3) 0.142(3) Uani 1 1 d . . . 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 C13 0.28(3) 0.26(3) 0.26(3) -0.10(3) 0.11(3) -0.09(3) C12 0.33(4) 0.33(4) 0.154(17) 0.02(2) 0.00(2) -0.12(3) C14 0.20(2) 0.36(4) 0.21(2) -0.05(2) -0.06(2) -0.06(2) C11 0.23(3) 0.21(2) 0.139(14) -0.023(17) 0.040(16) -0.038(19) O1 0.182(12) 0.155(11) 0.168(10) -0.028(9) -0.009(9) -0.006(8) C10' 0.128(15) 0.141(18) 0.142(13) 0.010(12) 0.006(11) -0.001(12) O10 0.177(13) 0.166(12) 0.236(14) -0.027(10) -0.017(10) 0.047(10) N11 0.123(9) 0.128(11) 0.138(9) 0.004(9) -0.015(7) 0.006(7) C11A 0.103(9) 0.121(13) 0.133(11) -0.001(9) -0.002(8) 0.000(8) C11' 0.089(9) 0.136(12) 0.118(9) 0.002(8) 0.000(7) 0.002(7) O11 0.071(6) 0.222(12) 0.193(10) 0.072(9) 0.003(6) -0.001(6) C11B 0.128(12) 0.188(19) 0.123(10) 0.047(12) -0.002(8) -0.025(11) C11G 0.099(11) 0.161(17) 0.163(13) 0.022(12) -0.002(9) 0.004(9) C11D 0.20(2) 0.15(2) 0.33(3) 0.07(2) 0.04(2) -0.022(15) C11E 0.21(2) 0.25(3) 0.182(18) 0.055(19) 0.010(17) -0.02(2) N12 0.085(7) 0.151(10) 0.130(8) 0.016(7) 0.007(6) -0.018(6) C12A 0.111(10) 0.133(13) 0.103(8) 0.003(8) -0.009(7) -0.005(8) C12' 0.091(9) 0.126(12) 0.120(9) -0.001(8) -0.002(7) -0.004(7) O12 0.090(6) 0.156(9) 0.141(6) -0.009(6) -0.001(5) -0.016(5) C12B 0.114(11) 0.140(14) 0.149(12) 0.015(11) 0.006(8) -0.005(9) C12G 0.137(14) 0.145(15) 0.134(11) 0.003(11) 0.010(10) -0.006(11) C12D 0.20(3) 0.17(2) 0.29(3) 0.05(2) -0.07(2) 0.012(18) C12E 0.14(2) 0.26(3) 0.35(4) 0.10(3) -0.02(2) 0.013(19) C12F 0.23(3) 0.20(2) 0.166(17) 0.041(16) 0.008(19) 0.01(2) C12Z 0.16(2) 0.17(2) 0.173(17) 0.010(16) 0.003(14) -0.011(15) C12H 0.155(15) 0.126(14) 0.149(12) 0.010(11) 0.036(10) 0.003(10) N13 0.107(8) 0.148(10) 0.112(7) 0.000(7) -0.008(6) -0.011(7) C13A 0.168(16) 0.22(2) 0.101(10) -0.015(12) 0.002(9) -0.035(15) C13' 0.164(19) 0.20(2) 0.107(11) -0.019(12) 0.037(12) -0.021(15) O13 0.127(8) 0.180(11) 0.142(8) -0.015(7) 0.006(6) -0.023(7) C13B 0.25(3) 0.18(2) 0.142(15) 0.000(16) 0.068(16) -0.006(19) C13G 0.29(4) 0.27(3) 0.32(4) 0.03(3) 0.11(3) 0.00(3) C13D 0.43(6) 0.29(4) 0.23(3) -0.11(3) -0.05(3) -0.02(4) N14 0.109(10) 0.204(15) 0.107(8) 0.016(9) 0.007(7) -0.003(9) C14A 0.111(12) 0.27(2) 0.114(10) 0.034(13) -0.002(8) -0.044(14) C14' 0.141(17) 0.22(2) 0.108(10) 0.020(13) 0.016(10) 0.044(17) O14 0.128(10) 0.212(16) 0.231(14) 0.050(12) -0.011(8) 0.021(10) C14B 0.106(14) 0.37(4) 0.21(2) 0.04(2) -0.027(14) -0.067(18) C14G 0.100(14) 0.34(4) 0.22(2) 0.04(2) 0.002(14) 0.038(17) C14D 0.094(12) 0.31(3) 0.181(16) 0.080(18) 0.030(10) 0.032(14) N15 0.093(9) 0.189(14) 0.126(8) 0.033(8) -0.011(6) -0.001(8) C15A 0.140(13) 0.146(15) 0.122(10) 0.027(10) -0.006(9) -0.022(10) C15' 0.109(11) 0.129(15) 0.138(12) -0.001(11) -0.006(9) 0.001(9) O15 0.183(13) 0.179(13) 0.221(13) 0.013(11) -0.064(11) -0.024(10) C15B 0.159(15) 0.187(18) 0.156(13) 0.030(13) -0.029(11) -0.035(13) N16 0.107(8) 0.144(12) 0.107(7) -0.003(7) -0.012(6) 0.016(7) C16A 0.097(9) 0.142(13) 0.124(10) 0.027(9) -0.010(7) 0.012(8) C16' 0.092(9) 0.136(12) 0.123(10) 0.000(8) -0.004(8) -0.016(8) O16 0.105(7) 0.208(11) 0.113(6) -0.005(6) -0.008(5) -0.037(7) C16B 0.197(16) 0.120(13) 0.118(10) 0.008(9) 0.008(10) 0.050(11) C16G 0.22(2) 0.18(2) 0.157(16) -0.037(14) 0.035(16) 0.057(17) C16D 0.24(3) 0.46(6) 0.144(18) -0.02(2) 0.054(19) 0.00(3) C16E 0.61(9) 0.46(7) 0.30(4) -0.24(5) 0.15(5) -0.06(7) N17 0.081(6) 0.116(8) 0.124(8) 0.003(6) 0.010(5) -0.004(5) C17A 0.082(7) 0.135(12) 0.096(7) 0.003(8) -0.008(6) 0.003(7) C17' 0.074(9) 0.158(14) 0.124(9) 0.011(9) 0.006(7) -0.001(8) O17 0.081(6) 0.149(9) 0.201(9) 0.044(7) 0.009(6) 0.026(5) C17B 0.097(9) 0.149(13) 0.113(9) -0.011(9) -0.009(7) 0.017(8) C17G 0.131(13) 0.114(13) 0.108(9) -0.017(9) -0.005(8) -0.015(10) C17D 0.125(13) 0.144(17) 0.193(17) -0.039(15) 0.009(12) 0.031(12) C17E 0.17(2) 0.144(18) 0.204(18) 0.007(14) 0.006(15) 0.005(15) C17F 0.18(3) 0.125(18) 0.31(4) 0.05(2) -0.02(2) 0.016(16) C17Z 0.171(19) 0.19(2) 0.21(2) -0.075(19) -0.009(16) 0.087(19) C17H 0.129(13) 0.156(16) 0.144(12) -0.025(11) -0.008(10) 0.016(11) N18 0.067(6) 0.120(9) 0.148(8) 0.002(7) 0.002(5) 0.019(5) C18A 0.115(10) 0.133(13) 0.143(12) 0.020(11) 0.016(9) 0.028(9) C18' 0.113(13) 0.21(2) 0.22(2) 0.048(19) 0.003(13) 0.080(13) O18 0.200(13) 0.187(12) 0.138(8) 0.032(8) 0.005(8) 0.037(10) C18B 0.119(13) 0.156(16) 0.167(15) 0.017(13) 0.012(10) 0.003(10) C18G 0.149(14) 0.173(17) 0.156(14) 0.014(12) 0.005(11) -0.006(11) C18D 0.141(15) 0.154(16) 0.181(15) 0.005(12) -0.014(11) -0.036(11) O1M 0.199(13) 0.195(14) 0.193(12) 0.042(10) 0.035(10) 0.053(11) C1M 0.23(3) 0.27(3) 0.166(17) 0.054(18) 0.053(16) 0.03(2) C23 1.7(3) 0.43(6) 0.113(17) -0.07(3) -0.19(5) 0.69(12) C24 0.40(6) 0.24(3) 0.152(19) -0.06(2) -0.07(3) 0.12(4) C22 0.57(8) 0.39(6) 0.32(4) -0.18(4) -0.02(5) 0.31(6) C21 0.34(6) 0.6(2) 0.19(3) -0.04(6) 0.12(4) 0.02(9) O2 0.23(2) 0.38(3) 0.229(16) -0.171(19) -0.060(15) 0.13(2) C20' 0.13(2) 0.22(3) 0.26(4) -0.06(2) -0.01(2) 0.009(18) O20 0.25(2) 0.229(18) 0.177(11) -0.045(11) 0.037(13) 0.048(16) N21 0.123(12) 0.25(2) 0.186(13) -0.087(14) 0.027(10) 0.009(11) C21A 0.094(10) 0.124(12) 0.176(13) -0.035(11) 0.016(9) 0.004(8) C21' 0.096(11) 0.129(13) 0.145(11) 0.014(10) -0.012(8) -0.017(9) O21 0.102(6) 0.139(8) 0.143(7) -0.023(6) 0.021(5) -0.024(5) C21B 0.26(4) 0.53(8) 0.31(4) -0.20(5) -0.14(4) 0.26(5) C21G 0.18(3) 0.32(4) 0.29(4) 0.07(4) -0.01(3) 0.10(3) C21D 0.25(4) 0.33(5) 0.53(6) -0.04(5) -0.13(4) 0.15(4) C21E 0.15(2) 0.40(4) 0.24(3) 0.03(3) 0.002(19) -0.06(2) N22 0.066(6) 0.146(11) 0.143(8) -0.004(8) 0.007(5) 0.003(6) C22A 0.094(8) 0.097(9) 0.109(8) 0.003(7) -0.013(6) 0.004(6) C22' 0.087(9) 0.117(11) 0.137(10) -0.012(8) 0.011(8) -0.004(7) O22 0.099(6) 0.174(9) 0.121(6) 0.004(6) -0.001(5) -0.007(6) C22B 0.137(12) 0.125(13) 0.146(11) -0.002(10) -0.016(9) -0.012(9) C22G 0.120(12) 0.103(10) 0.140(12) -0.003(9) -0.013(10) -0.009(8) C22D 0.122(13) 0.194(19) 0.139(13) 0.002(13) -0.005(11) -0.032(11) C22E 0.162(19) 0.181(19) 0.147(15) 0.007(13) 0.016(13) -0.013(14) C22F 0.19(2) 0.138(18) 0.22(3) 0.036(17) -0.03(2) -0.004(15) C22Z 0.148(15) 0.115(14) 0.185(18) 0.003(13) -0.021(15) 0.008(10) C22H 0.136(13) 0.114(12) 0.144(12) 0.004(10) -0.005(10) 0.014(9) N23 0.091(7) 0.122(9) 0.112(7) -0.007(6) -0.008(5) 0.007(5) C23A 0.093(8) 0.175(15) 0.097(8) -0.016(9) -0.016(6) 0.018(8) C23' 0.111(12) 0.125(13) 0.108(9) -0.003(9) -0.023(8) -0.005(10) O23 0.102(7) 0.149(8) 0.127(6) -0.001(6) -0.002(5) 0.018(6) C23B 0.216(19) 0.19(2) 0.094(9) 0.008(11) -0.003(10) 0.057(15) C23G 0.26(3) 0.16(2) 0.26(3) -0.027(19) -0.02(2) 0.064(19) C23D 0.46(4) 0.18(2) 0.106(11) 0.000(13) -0.044(18) 0.04(2) N24 0.099(8) 0.160(12) 0.105(7) -0.022(7) -0.009(6) 0.035(8) C24A 0.095(9) 0.120(12) 0.163(12) -0.017(9) -0.012(8) 0.003(8) C24' 0.126(12) 0.130(13) 0.123(10) -0.018(9) -0.009(9) 0.014(9) O24 0.153(9) 0.151(9) 0.129(7) -0.009(7) 0.006(6) 0.033(7) C24B 0.145(15) 0.109(13) 0.27(2) -0.026(14) -0.002(13) -0.044(11) C24G 0.100(16) 0.13(2) 0.94(11) -0.04(3) 0.13(3) 0.014(12) C24D 0.085(10) 0.159(17) 0.26(2) -0.053(15) -0.003(10) -0.017(9) N25 0.108(9) 0.144(10) 0.122(8) -0.023(7) 0.006(6) -0.002(7) C25A 0.099(9) 0.127(12) 0.128(10) -0.008(9) -0.019(8) 0.023(8) C25' 0.097(11) 0.158(17) 0.134(11) 0.005(12) -0.017(9) 0.000(10) O25 0.177(12) 0.180(12) 0.172(9) 0.018(9) -0.048(9) -0.027(9) C25B 0.152(15) 0.145(15) 0.171(14) -0.011(12) -0.014(11) 0.020(11) N26 0.089(7) 0.137(11) 0.148(9) -0.011(9) -0.009(6) 0.005(7) C26A 0.077(8) 0.148(13) 0.129(10) 0.011(9) 0.000(7) -0.003(8) C26' 0.093(10) 0.144(13) 0.125(10) 0.001(10) 0.010(8) 0.011(8) O26 0.093(6) 0.170(9) 0.155(8) -0.038(7) -0.017(5) 0.022(6) C26B 0.128(12) 0.127(13) 0.173(15) 0.016(11) 0.000(10) -0.020(10) C26G 0.35(4) 0.32(4) 0.124(14) 0.03(2) -0.042(19) -0.09(3) C26D 0.92(19) 0.76(14) 0.32(5) 0.28(8) -0.01(8) -0.35(14) C26E 0.23(4) 0.92(15) 0.31(5) 0.07(7) 0.09(4) -0.01(7) N27 0.080(6) 0.122(9) 0.146(9) -0.001(8) 0.004(6) 0.014(6) C27A 0.080(8) 0.111(11) 0.132(9) 0.001(9) -0.005(7) -0.016(7) C27' 0.083(9) 0.126(12) 0.113(9) 0.001(8) -0.003(6) -0.010(7) O27 0.095(6) 0.118(8) 0.179(8) 0.030(6) 0.009(5) -0.008(5) C27B 0.103(9) 0.143(13) 0.118(9) 0.007(9) 0.000(7) 0.011(8) C27G 0.112(11) 0.155(15) 0.119(10) 0.021(10) -0.005(8) -0.022(10) C27D 0.156(15) 0.142(15) 0.133(11) 0.008(11) 0.034(10) -0.003(11) C27E 0.18(2) 0.24(3) 0.161(18) -0.041(19) 0.004(15) 0.00(2) C27F 0.24(3) 0.22(3) 0.164(19) 0.01(2) -0.01(2) 0.12(3) C27Z 0.19(3) 0.30(4) 0.148(16) -0.07(2) -0.025(16) 0.02(2) C27H 0.137(14) 0.157(17) 0.168(15) -0.023(13) -0.008(11) -0.011(12) N28 0.095(7) 0.106(9) 0.131(8) 0.021(7) 0.002(6) -0.005(6) C28A 0.101(9) 0.116(12) 0.137(11) 0.019(10) 0.002(8) -0.007(8) C28' 0.17(2) 0.140(19) 0.20(2) 0.005(17) 0.011(17) 0.015(15) O28 0.196(15) 0.173(13) 0.198(12) 0.009(10) 0.030(11) 0.014(10) C28B 0.092(9) 0.133(14) 0.196(16) 0.036(13) -0.015(10) 0.007(8) C28G 0.161(17) 0.156(19) 0.33(3) 0.07(2) -0.036(18) 0.023(13) C28D 0.21(2) 0.19(2) 0.173(16) -0.026(16) -0.039(15) 0.018(16) O2M 0.233(17) 0.155(13) 0.254(17) -0.027(12) -0.028(13) -0.002(12) C2M 0.87(11) 0.30(5) 0.22(3) -0.16(3) -0.04(5) 0.20(6) O1W 0.100(7) 0.261(14) 0.136(7) 0.017(8) -0.002(5) -0.042(7) O2W 0.130(7) 0.175(10) 0.122(6) 0.014(6) -0.004(5) -0.027(6) _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 C13 C11 1.53(3) . ? C12 C11 1.56(3) . ? C14 C11 1.53(3) . ? C11 O1 1.50(2) . ? O1 C10' 1.35(2) . ? C10' O10 1.17(2) . ? C10' N11 1.34(2) . ? N11 C11A 1.428(18) . ? C11A C11' 1.51(2) . ? C11A C11B 1.52(2) . ? C11' O11 1.210(14) . ? C11' N12 1.323(16) . ? C11B C11G 1.56(2) . ? C11G C11E 1.43(3) . ? C11G C11D 1.53(3) . ? N12 C12A 1.475(17) . ? C12A C12' 1.521(19) . ? C12A C12B 1.51(2) . ? C12' O12 1.246(14) . ? C12' N13 1.319(16) . ? C12B C12G 1.54(2) . ? C12G C12D 1.36(3) . ? C12G C12H 1.44(2) . ? C12D C12E 1.43(4) . ? C12E C12F 1.35(3) . ? C12F C12Z 1.34(3) . ? C12Z C12H 1.45(3) . ? N13 C13A 1.498(19) . ? C13A C13B 1.58(3) . ? C13A C13' 1.63(3) . ? C13' O13 1.25(2) . ? C13' N14 1.33(3) . ? C13B C13D 1.37(3) . ? C13B C13G 1.45(3) . ? N14 C14A 1.48(2) . ? N14 C14D 1.47(2) . ? C14A C14' 1.50(3) . ? C14A C14B 1.59(3) . ? C14' O14 1.31(2) . ? C14' N15 1.35(2) . ? C14B C14G 1.52(3) . ? C14G C14D 1.52(3) . ? N15 C15A 1.45(2) . ? C15A C15' 1.51(2) . ? C15A C15B 1.53(2) . ? C15' O15 1.156(19) . ? C15' N16 1.38(2) . ? N16 C16A 1.449(16) . ? C16A C16' 1.484(19) . ? C16A C16B 1.59(2) . ? C16' O16 1.260(14) . ? C16' N17 1.311(16) . ? C16B C16G 1.54(3) . ? C16G C16D 1.37(3) . ? C16G C16E 1.45(4) . ? N17 C17A 1.469(15) . ? C17A C17' 1.54(2) . ? C17A C17B 1.509(18) . ? C17' O17 1.233(14) . ? C17' N18 1.311(17) . ? C17B C17G 1.47(2) . ? C17G C17D 1.29(2) . ? C17G C17H 1.43(2) . ? C17D C17E 1.39(3) . ? C17E C17F 1.35(3) . ? C17F C17Z 1.34(3) . ? C17Z C17H 1.46(3) . ? N18 C18A 1.445(18) . ? C18A C18' 1.40(3) . ? C18A C18B 1.59(2) . ? C18' O18 1.27(2) . ? C18' O1M 1.34(2) . ? C18B C18G 1.53(2) . ? C18B C18D 1.53(2) . ? O1M C1M 1.48(2) . ? C23 C21 1.15(8) . ? C24 C21 1.60(10) . ? C22 C21 1.58(9) . ? C21 O2 1.57(5) . ? O2 C20' 1.24(3) . ? C20' O20 1.19(3) . ? C20' N21 1.27(3) . ? N21 C21A 1.49(2) . ? C21A C21B 1.44(4) . ? C21A C21' 1.45(2) . ? C21' O21 1.230(15) . ? C21' N22 1.298(18) . ? C21B C21G 1.23(4) . ? C21G C21E 1.59(4) . ? C21G C21D 1.63(4) . ? N22 C22A 1.510(16) . ? C22A C22' 1.472(18) . ? C22A C22B 1.546(19) . ? C22' O22 1.272(14) . ? C22' N23 1.318(16) . ? C22B C22G 1.50(2) . ? C22G C22D 1.29(2) . ? C22G C22H 1.46(2) . ? C22D C22E 1.35(3) . ? C22E C22F 1.41(3) . ? C22F C22Z 1.34(3) . ? C22Z C22H 1.36(2) . ? N23 C23A 1.478(15) . ? C23A C23' 1.49(2) . ? C23A C23B 1.66(3) . ? C23' O23 1.197(17) . ? C23' N24 1.315(18) . ? C23B C23G 1.44(3) . ? C23B C23D 1.60(3) . ? N24 C24D 1.537(19) . ? N24 C24A 1.537(18) . ? C24A C24' 1.49(2) . ? C24A C24B 1.55(2) . ? C24' O24 1.256(16) . ? C24' N25 1.356(18) . ? C24B C24G 1.34(2) . ? C24G C24D 1.50(3) . ? N25 C25A 1.449(17) . ? C25A C25' 1.46(2) . ? C25A C25B 1.50(2) . ? C25' O25 1.215(16) . ? C25' N26 1.346(19) . ? N26 C26A 1.464(18) . ? C26A C26' 1.484(19) . ? C26A C26B 1.58(2) . ? C26' O26 1.272(15) . ? C26' N27 1.320(18) . ? C26B C26G 1.48(3) . ? C26G C26D 1.49(5) . ? C26G C26E 1.92(7) . ? N27 C27A 1.436(17) . ? C27A C27' 1.495(19) . ? C27A C27B 1.507(18) . ? C27' O27 1.229(14) . ? C27' N28 1.311(16) . ? C27B C27G 1.53(2) . ? C27G C27H 1.36(2) . ? C27G C27D 1.40(2) . ? C27D C27E 1.37(3) . ? C27E C27F 1.33(4) . ? C27F C27Z 1.39(4) . ? C27Z C27H 1.41(3) . ? N28 C28A 1.449(18) . ? C28A C28' 1.49(3) . ? C28A C28B 1.50(2) . ? C28' O28 1.25(3) . ? C28' O2M 1.28(3) . ? C28B C28D 1.49(2) . ? C28B C28G 1.57(2) . ? O2M C2M 1.81(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 O1 C11 C14 103(2) . . ? O1 C11 C13 109(2) . . ? C14 C11 C13 113(2) . . ? O1 C11 C12 108.9(18) . . ? C14 C11 C12 111(2) . . ? C13 C11 C12 111(3) . . ? C10' O1 C11 121(2) . . ? O10 C10' O1 129(2) . . ? O10 C10' N11 125(2) . . ? O1 C10' N11 105.7(19) . . ? C10' N11 C11A 119.1(15) . . ? N11 C11A C11' 113.5(12) . . ? N11 C11A C11B 110.0(13) . . ? C11' C11A C11B 108.8(13) . . ? O11 C11' N12 122.5(14) . . ? O11 C11' C11A 119.0(13) . . ? N12 C11' C11A 118.4(13) . . ? C11A C11B C11G 112.0(15) . . ? C11E C11G C11D 111.2(19) . . ? C11E C11G C11B 113.0(15) . . ? C11D C11G C11B 109.3(18) . . ? C11' N12 C12A 120.9(11) . . ? N12 C12A C12' 109.9(12) . . ? N12 C12A C12B 105.6(12) . . ? C12' C12A C12B 114.5(12) . . ? O12 C12' N13 122.6(13) . . ? O12 C12' C12A 120.9(13) . . ? N13 C12' C12A 116.4(12) . . ? C12G C12B C12A 113.1(13) . . ? C12D C12G C12H 120(2) . . ? C12D C12G C12B 122(2) . . ? C12H C12G C12B 117.5(17) . . ? C12G C12D C12E 122(3) . . ? C12F C12E C12D 114(3) . . ? C12E C12F C12Z 128(3) . . ? C12F C12Z C12H 117(2) . . ? C12Z C12H C12G 117.1(18) . . ? C12' N13 C13A 124.0(13) . . ? N13 C13A C13B 111.6(16) . . ? N13 C13A C13' 106.0(15) . . ? C13B C13A C13' 112.5(17) . . ? O13 C13' N14 124.1(19) . . ? O13 C13' C13A 117(2) . . ? N14 C13' C13A 118.9(18) . . ? C13D C13B C13G 111(3) . . ? C13D C13B C13A 113(3) . . ? C13G C13B C13A 110.5(19) . . ? C13' N14 C14A 117.2(15) . . ? C13' N14 C14D 123.5(17) . . ? C14A N14 C14D 117.4(15) . . ? N14 C14A C14' 110.1(14) . . ? N14 C14A C14B 101.8(14) . . ? C14' C14A C14B 110(2) . . ? O14 C14' N15 116(2) . . ? O14 C14' C14A 126(2) . . ? N15 C14' C14A 118(2) . . ? C14G C14B C14A 100.0(17) . . ? C14D C14G C14B 111(2) . . ? N14 C14D C14G 97.5(16) . . ? C14' N15 C15A 127.5(19) . . ? N15 C15A C15' 114.1(15) . . ? N15 C15A C15B 113.2(14) . . ? C15' C15A C15B 107.7(15) . . ? O15 C15' N16 123.1(17) . . ? O15 C15' C15A 121(2) . . ? N16 C15' C15A 115.8(16) . . ? C15' N16 C16A 122.2(13) . . ? N16 C16A C16' 109.5(12) . . ? N16 C16A C16B 111.2(12) . . ? C16' C16A C16B 108.6(12) . . ? O16 C16' N17 119.7(13) . . ? O16 C16' C16A 121.7(13) . . ? N17 C16' C16A 117.6(12) . . ? C16G C16B C16A 110.9(14) . . ? C16D C16G C16E 99(3) . . ? C16D C16G C16B 106(2) . . ? C16E C16G C16B 109(3) . . ? C16' N17 C17A 125.6(11) . . ? N17 C17A C17' 107.5(11) . . ? N17 C17A C17B 112.7(11) . . ? C17' C17A C17B 110.6(10) . . ? O17 C17' N18 124.8(15) . . ? O17 C17' C17A 118.6(14) . . ? N18 C17' C17A 116.6(12) . . ? C17G C17B C17A 110.1(11) . . ? C17D C17G C17H 117.7(18) . . ? C17D C17G C17B 123.1(17) . . ? C17H C17G C17B 119.2(16) . . ? C17G C17D C17E 125(2) . . ? C17D C17E C17F 120(2) . . ? C17Z C17F C17E 119(2) . . ? C17F C17Z C17H 121(2) . . ? C17G C17H C17Z 117(2) . . ? C17' N18 C18A 122.6(12) . . ? C18' C18A N18 111.5(15) . . ? C18' C18A C18B 107.2(17) . . ? N18 C18A C18B 108.4(13) . . ? O18 C18' O1M 115(2) . . ? O18 C18' C18A 127(2) . . ? O1M C18' C18A 118.5(19) . . ? C18G C18B C18A 110.6(15) . . ? C18G C18B C18D 113.5(16) . . ? C18A C18B C18D 114.3(15) . . ? C18' O1M C1M 121.1(19) . . ? C23 C21 C22 106(7) . . ? C23 C21 C24 129(6) . . ? C22 C21 C24 86(6) . . ? C23 C21 O2 124(8) . . ? C22 C21 O2 81(2) . . ? C24 C21 O2 107(4) . . ? C20' O2 C21 112(4) . . ? O20 C20' O2 124(4) . . ? O20 C20' N21 124(3) . . ? O2 C20' N21 112(3) . . ? C20' N21 C21A 122(2) . . ? C21B C21A C21' 118(2) . . ? C21B C21A N21 107(2) . . ? C21' C21A N21 107.3(14) . . ? O21 C21' N22 124.7(16) . . ? O21 C21' C21A 123.4(17) . . ? N22 C21' C21A 111.9(14) . . ? C21G C21B C21A 135(3) . . ? C21B C21G C21E 134(3) . . ? C21B C21G C21D 107(3) . . ? C21E C21G C21D 118(3) . . ? C21' N22 C22A 121.7(12) . . ? C22' C22A N22 109.4(10) . . ? C22' C22A C22B 107.5(11) . . ? N22 C22A C22B 112.8(11) . . ? O22 C22' N23 117.6(13) . . ? O22 C22' C22A 124.2(12) . . ? N23 C22' C22A 118.1(12) . . ? C22G C22B C22A 113.7(12) . . ? C22D C22G C22H 117.7(16) . . ? C22D C22G C22B 125.8(17) . . ? C22H C22G C22B 116.5(16) . . ? C22G C22D C22E 123(2) . . ? C22D C22E C22F 122(2) . . ? C22Z C22F C22E 115(2) . . ? C22F C22Z C22H 124(2) . . ? C22Z C22H C22G 117.7(17) . . ? C22' N23 C23A 129.7(11) . . ? N23 C23A C23' 104.6(11) . . ? N23 C23A C23B 112.0(13) . . ? C23' C23A C23B 109.9(13) . . ? O23 C23' N24 122.1(16) . . ? O23 C23' C23A 121.7(15) . . ? N24 C23' C23A 116.0(16) . . ? C23G C23B C23D 113.4(18) . . ? C23G C23B C23A 110.9(17) . . ? C23D C23B C23A 103.5(17) . . ? C23' N24 C24D 130.9(15) . . ? C23' N24 C24A 118.5(13) . . ? C24D N24 C24A 110.1(14) . . ? C24' C24A N24 105.6(12) . . ? C24' C24A C24B 114.3(15) . . ? N24 C24A C24B 101.9(12) . . ? O24 C24' N25 116.4(14) . . ? O24 C24' C24A 124.0(15) . . ? N25 C24' C24A 119.4(14) . . ? C24G C24B C24A 110.2(17) . . ? C24B C24G C24D 114(2) . . ? N24 C24D C24G 101.8(15) . . ? C24' N25 C25A 125.6(12) . . ? N25 C25A C25' 114.8(14) . . ? N25 C25A C25B 108.0(13) . . ? C25' C25A C25B 113.0(14) . . ? O25 C25' N26 116.7(18) . . ? O25 C25' C25A 120.7(18) . . ? N26 C25' C25A 122.4(15) . . ? C25' N26 C26A 124.1(13) . . ? C26' C26A N26 108.2(11) . . ? C26' C26A C26B 111.4(13) . . ? N26 C26A C26B 107.2(13) . . ? O26 C26' N27 118.2(14) . . ? O26 C26' C26A 123.2(15) . . ? N27 C26' C26A 118.5(13) . . ? C26G C26B C26A 110.8(15) . . ? C26B C26G C26D 105(3) . . ? C26B C26G C26E 94(3) . . ? C26D C26G C26E 104(4) . . ? C26' N27 C27A 125.9(12) . . ? N27 C27A C27' 109.5(11) . . ? N27 C27A C27B 111.2(12) . . ? C27' C27A C27B 109.8(11) . . ? O27 C27' N28 122.3(14) . . ? O27 C27' C27A 121.6(13) . . ? N28 C27' C27A 116.0(12) . . ? C27A C27B C27G 113.9(12) . . ? C27H C27G C27D 119.6(18) . . ? C27H C27G C27B 119.5(16) . . ? C27D C27G C27B 120.8(16) . . ? C27E C27D C27G 124(2) . . ? C27D C27E C27F 113(3) . . ? C27Z C27F C27E 129(3) . . ? C27F C27Z C27H 115(3) . . ? C27G C27H C27Z 120(2) . . ? C27' N28 C28A 123.4(12) . . ? N28 C28A C28' 107.9(14) . . ? N28 C28A C28B 114.5(13) . . ? C28' C28A C28B 109.2(16) . . ? O28 C28' O2M 116(3) . . ? O28 C28' C28A 122(3) . . ? O2M C28' C28A 121(2) . . ? C28D C28B C28G 109.0(18) . . ? C28D C28B C28A 111.3(15) . . ? C28G C28B C28A 112.1(15) . . ? C28' O2M C2M 95(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 C14 C11 O1 C10' -177.2(17) . . . . ? C13 C11 O1 C10' -57(3) . . . . ? C12 C11 O1 C10' 64(3) . . . . ? C11 O1 C10' O10 -1(3) . . . . ? C11 O1 C10' N11 179.9(15) . . . . ? O10 C10' N11 C11A -11(3) . . . . ? O1 C10' N11 C11A 168.5(13) . . . . ? C10' N11 C11A C11' -79.0(17) . . . . ? C10' N11 C11A C11B 158.8(14) . . . . ? N11 C11A C11' O11 -27(2) . . . . ? C11B C11A C11' O11 95.7(17) . . . . ? N11 C11A C11' N12 149.4(15) . . . . ? C11B C11A C11' N12 -87.8(16) . . . . ? N11 C11A C11B C11G -47.9(17) . . . . ? C11' C11A C11B C11G -172.8(12) . . . . ? C11A C11B C11G C11E -60(2) . . . . ? C11A C11B C11G C11D 175.4(15) . . . . ? O11 C11' N12 C12A 13(2) . . . . ? C11A C11' N12 C12A -163.6(13) . . . . ? C11' N12 C12A C12' -128.4(14) . . . . ? C11' N12 C12A C12B 107.6(15) . . . . ? N12 C12A C12' O12 -51.5(17) . . . . ? C12B C12A C12' O12 67.1(18) . . . . ? N12 C12A C12' N13 130.7(13) . . . . ? C12B C12A C12' N13 -110.6(15) . . . . ? N12 C12A C12B C12G 178.5(12) . . . . ? C12' C12A C12B C12G 57.4(18) . . . . ? C12A C12B C12G C12D -131(2) . . . . ? C12A C12B C12G C12H 55(2) . . . . ? C12H C12G C12D C12E 0(4) . . . . ? C12B C12G C12D C12E -174(2) . . . . ? C12G C12D C12E C12F -1(5) . . . . ? C12D C12E C12F C12Z 5(5) . . . . ? C12E C12F C12Z C12H -8(4) . . . . ? C12F C12Z C12H C12G 6(3) . . . . ? C12D C12G C12H C12Z -2(3) . . . . ? C12B C12G C12H C12Z 171.7(16) . . . . ? O12 C12' N13 C13A 6(2) . . . . ? C12A C12' N13 C13A -176.6(15) . . . . ? C12' N13 C13A C13B 107.5(19) . . . . ? C12' N13 C13A C13' -129.7(17) . . . . ? N13 C13A C13' O13 -96.8(19) . . . . ? C13B C13A C13' O13 25(2) . . . . ? N13 C13A C13' N14 81(2) . . . . ? C13B C13A C13' N14 -156.9(19) . . . . ? N13 C13A C13B C13D -175(2) . . . . ? C13' C13A C13B C13D 66(3) . . . . ? N13 C13A C13B C13G -50(3) . . . . ? C13' C13A C13B C13G -169(2) . . . . ? O13 C13' N14 C14A -13(3) . . . . ? C13A C13' N14 C14A 169.3(15) . . . . ? O13 C13' N14 C14D -177.1(19) . . . . ? C13A C13' N14 C14D 5(3) . . . . ? C13' N14 C14A C14' 85(2) . . . . ? C14D N14 C14A C14' -110(2) . . . . ? C13' N14 C14A C14B -159(2) . . . . ? C14D N14 C14A C14B 6(3) . . . . ? N14 C14A C14' O14 103(2) . . . . ? C14B C14A C14' O14 -9(2) . . . . ? N14 C14A C14' N15 -73(2) . . . . ? C14B C14A C14' N15 175.0(14) . . . . ? N14 C14A C14B C14G -24(3) . . . . ? C14' C14A C14B C14G 92(2) . . . . ? C14A C14B C14G C14D 37(3) . . . . ? C13' N14 C14D C14G 178.7(19) . . . . ? C14A N14 C14D C14G 15(3) . . . . ? C14B C14G C14D N14 -32(3) . . . . ? O14 C14' N15 C15A -1(2) . . . . ? C14A C14' N15 C15A 175.8(14) . . . . ? C14' N15 C15A C15' -138.3(15) . . . . ? C14' N15 C15A C15B 98.0(19) . . . . ? N15 C15A C15' O15 173.3(18) . . . . ? C15B C15A C15' O15 -60(2) . . . . ? N15 C15A C15' N16 -14(2) . . . . ? C15B C15A C15' N16 112.8(17) . . . . ? O15 C15' N16 C16A -3(3) . . . . ? C15A C15' N16 C16A -175.6(13) . . . . ? C15' N16 C16A C16' -96.0(16) . . . . ? C15' N16 C16A C16B 144.0(14) . . . . ? N16 C16A C16' O16 -46(2) . . . . ? C16B C16A C16' O16 75.7(18) . . . . ? N16 C16A C16' N17 145.7(14) . . . . ? C16B C16A C16' N17 -92.7(16) . . . . ? N16 C16A C16B C16G -65(2) . . . . ? C16' C16A C16B C16G 174.3(17) . . . . ? C16A C16B C16G C16D -87(3) . . . . ? C16A C16B C16G C16E 167(3) . . . . ? O16 C16' N17 C17A 3(2) . . . . ? C16A C16' N17 C17A 171.3(13) . . . . ? C16' N17 C17A C17' -107.2(15) . . . . ? C16' N17 C17A C17B 130.7(14) . . . . ? N17 C17A C17' O17 -48.8(16) . . . . ? C17B C17A C17' O17 74.6(16) . . . . ? N17 C17A C17' N18 129.0(12) . . . . ? C17B C17A C17' N18 -107.6(14) . . . . ? N17 C17A C17B C17G -64.0(15) . . . . ? C17' C17A C17B C17G 175.6(13) . . . . ? C17A C17B C17G C17D 90.9(18) . . . . ? C17A C17B C17G C17H -88.9(15) . . . . ? C17H C17G C17D C17E -1(3) . . . . ? C17B C17G C17D C17E 178.9(17) . . . . ? C17G C17D C17E C17F 5(4) . . . . ? C17D C17E C17F C17Z -10(4) . . . . ? C17E C17F C17Z C17H 11(4) . . . . ? C17D C17G C17H C17Z 2(2) . . . . ? C17B C17G C17H C17Z -178.2(14) . . . . ? C17F C17Z C17H C17G -7(3) . . . . ? O17 C17' N18 C18A 0(2) . . . . ? C17A C17' N18 C18A -177.8(13) . . . . ? C17' N18 C18A C18' -133.9(17) . . . . ? C17' N18 C18A C18B 108.3(15) . . . . ? N18 C18A C18' O18 -2(3) . . . . ? C18B C18A C18' O18 117(3) . . . . ? N18 C18A C18' O1M 175.2(18) . . . . ? C18B C18A C18' O1M -66(2) . . . . ? C18' C18A C18B C18G 174.3(14) . . . . ? N18 C18A C18B C18G -65.2(17) . . . . ? C18' C18A C18B C18D -56.0(19) . . . . ? N18 C18A C18B C18D 64.5(18) . . . . ? O18 C18' O1M C1M 2(3) . . . . ? C18A C18' O1M C1M -175(2) . . . . ? C23 C21 O2 C20' 92(8) . . . . ? C22 C21 O2 C20' -165(3) . . . . ? C24 C21 O2 C20' -82(5) . . . . ? C21 O2 C20' O20 8(6) . . . . ? C21 O2 C20' N21 -175(5) . . . . ? O20 C20' N21 C21A -2(5) . . . . ? O2 C20' N21 C21A -180(2) . . . . ? C20' N21 C21A C21B 72(4) . . . . ? C20' N21 C21A C21' -160(2) . . . . ? C21B C21A C21' O21 102(3) . . . . ? N21 C21A C21' O21 -20(2) . . . . ? C21B C21A C21' N22 -78(3) . . . . ? N21 C21A C21' N22 160.5(14) . . . . ? C21' C21A C21B C21G -9(9) . . . . ? N21 C21A C21B C21G 112(7) . . . . ? C21A C21B C21G C21E 0(13) . . . . ? C21A C21B C21G C21D 176(5) . . . . ? O21 C21' N22 C22A 2(2) . . . . ? C21A C21' N22 C22A -178.7(12) . . . . ? C21' N22 C22A C22' -117.2(14) . . . . ? C21' N22 C22A C22B 123.2(14) . . . . ? N22 C22A C22' O22 -39.6(18) . . . . ? C22B C22A C22' O22 83.2(16) . . . . ? N22 C22A C22' N23 143.7(12) . . . . ? C22B C22A C22' N23 -93.6(15) . . . . ? C22' C22A C22B C22G 174.6(14) . . . . ? N22 C22A C22B C22G -64.7(17) . . . . ? C22A C22B C22G C22D 87(2) . . . . ? C22A C22B C22G C22H -96.7(16) . . . . ? C22H C22G C22D C22E 3(3) . . . . ? C22B C22G C22D C22E 179.8(18) . . . . ? C22G C22D C22E C22F -7(3) . . . . ? C22D C22E C22F C22Z 6(3) . . . . ? C22E C22F C22Z C22H -3(3) . . . . ? C22F C22Z C22H C22G -1(3) . . . . ? C22D C22G C22H C22Z 0(2) . . . . ? C22B C22G C22H C22Z -176.4(15) . . . . ? O22 C22' N23 C23A -11(2) . . . . ? C22A C22' N23 C23A 165.9(14) . . . . ? C22' N23 C23A C23' -109.1(16) . . . . ? C22' N23 C23A C23B 131.9(15) . . . . ? N23 C23A C23' O23 -78.5(16) . . . . ? C23B C23A C23' O23 42.0(17) . . . . ? N23 C23A C23' N24 96.4(13) . . . . ? C23B C23A C23' N24 -143.2(13) . . . . ? N23 C23A C23B C23G -52(2) . . . . ? C23' C23A C23B C23G -167.4(16) . . . . ? N23 C23A C23B C23D -173.4(15) . . . . ? C23' C23A C23B C23D 70.7(18) . . . . ? O23 C23' N24 C24D 177.3(15) . . . . ? C23A C23' N24 C24D 3(2) . . . . ? O23 C23' N24 C24A 7(2) . . . . ? C23A C23' N24 C24A -168.2(11) . . . . ? C23' N24 C24A C24' 57.1(17) . . . . ? C24D N24 C24A C24' -115.3(14) . . . . ? C23' N24 C24A C24B 176.8(13) . . . . ? C24D N24 C24A C24B 4.3(17) . . . . ? N24 C24A C24' O24 54(2) . . . . ? C24B C24A C24' O24 -58(2) . . . . ? N24 C24A C24' N25 -132.3(14) . . . . ? C24B C24A C24' N25 116.5(17) . . . . ? C24' C24A C24B C24G 101(3) . . . . ? N24 C24A C24B C24G -12(3) . . . . ? C24A C24B C24G C24D 16(5) . . . . ? C23' N24 C24D C24G -168(3) . . . . ? C24A N24 C24D C24G 4(3) . . . . ? C24B C24G C24D N24 -12(4) . . . . ? O24 C24' N25 C25A -7(2) . . . . ? C24A C24' N25 C25A 178.8(14) . . . . ? C24' N25 C25A C25' -83.2(19) . . . . ? C24' N25 C25A C25B 149.7(15) . . . . ? N25 C25A C25' O25 -171.2(14) . . . . ? C25B C25A C25' O25 -47(2) . . . . ? N25 C25A C25' N26 4(2) . . . . ? C25B C25A C25' N26 128.5(16) . . . . ? O25 C25' N26 C26A -4(2) . . . . ? C25A C25' N26 C26A -179.5(13) . . . . ? C25' N26 C26A C26' -93.8(16) . . . . ? C25' N26 C26A C26B 146.0(14) . . . . ? N26 C26A C26' O26 -58.5(18) . . . . ? C26B C26A C26' O26 59.0(19) . . . . ? N26 C26A C26' N27 125.8(15) . . . . ? C26B C26A C26' N27 -116.6(14) . . . . ? C26' C26A C26B C26G 72(2) . . . . ? N26 C26A C26B C26G -170(2) . . . . ? C26A C26B C26G C26D -167(4) . . . . ? C26A C26B C26G C26E 87(2) . . . . ? O26 C26' N27 C27A 3(2) . . . . ? C26A C26' N27 C27A 178.8(13) . . . . ? C26' N27 C27A C27' -89.7(16) . . . . ? C26' N27 C27A C27B 148.8(14) . . . . ? N27 C27A C27' O27 -50.9(16) . . . . ? C27B C27A C27' O27 71.4(16) . . . . ? N27 C27A C27' N28 131.2(12) . . . . ? C27B C27A C27' N28 -106.5(13) . . . . ? N27 C27A C27B C27G -177.2(12) . . . . ? C27' C27A C27B C27G 61.4(16) . . . . ? C27A C27B C27G C27H -106.1(17) . . . . ? C27A C27B C27G C27D 68.7(19) . . . . ? C27H C27G C27D C27E -1(3) . . . . ? C27B C27G C27D C27E -175.3(18) . . . . ? C27G C27D C27E C27F -5(3) . . . . ? C27D C27E C27F C27Z 5(4) . . . . ? C27E C27F C27Z C27H 0(4) . . . . ? C27D C27G C27H C27Z 6(3) . . . . ? C27B C27G C27H C27Z -179.4(17) . . . . ? C27F C27Z C27H C27G -5(3) . . . . ? O27 C27' N28 C28A 3(2) . . . . ? C27A C27' N28 C28A -179.3(12) . . . . ? C27' N28 C28A C28' -108.3(18) . . . . ? C27' N28 C28A C28B 129.9(15) . . . . ? N28 C28A C28' O28 -66(2) . . . . ? C28B C28A C28' O28 59(3) . . . . ? N28 C28A C28' O2M 116(2) . . . . ? C28B C28A C28' O2M -119(2) . . . . ? N28 C28A C28B C28D -58.8(19) . . . . ? C28' C28A C28B C28D -179.8(18) . . . . ? N28 C28A C28B C28G 178.9(16) . . . . ? C28' C28A C28B C28G 58(2) . . . . ? O28 C28' O2M C2M 1(3) . . . . ? C28A C28' O2M C2M 179(2) . . . . ? _diffrn_measured_fraction_theta_max 0.954 _diffrn_reflns_theta_full 72.27 _diffrn_measured_fraction_theta_full 0.954 _refine_diff_density_max 0.363 _refine_diff_density_min -0.326 _refine_diff_density_rms 0.094 data_DP6O _database_code_depnum_ccdc_archive 'CCDC 821275' #TrackingRef 'DP6O.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; t-Butyloxycarbonyl-leucyl-phenylalanyl-valyl-D-prolyl-1-amino-1-cyclohexane- 1-oyl-leucyl-phenylalanyl-valyl-methyl ester monohydrate 1,4 dioxnae solvate ; _chemical_name_common Boc-Leu-Phe-Val-D-Pro-Ac6c-Leu-Phe-Val-OMe _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C58 H88 N8 O12.50' _chemical_formula_weight 1097.36 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 Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 18.880(3) _cell_length_b 24.579(4) _cell_length_c 28.780(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 13355(4) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'thin plates' _exptl_crystal_colour 'color less' _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.092 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4736 _exptl_absorpt_coefficient_mu 0.077 _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 ; BRUKER AXS SMART APEX CCD with Mo source ; _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 88591 _diffrn_reflns_av_R_equivalents 0.3024 _diffrn_reflns_av_sigmaI/netI 0.2485 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.09 _diffrn_reflns_theta_max 20.82 _reflns_number_total 13992 _reflns_number_gt 5737 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXD (Schneider and Sheldrick, 2002)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.1202P)^2^+0.0000P] 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 'riding on C or N to which bonded' _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 1(3) _refine_ls_number_reflns 13992 _refine_ls_number_parameters 1424 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2345 _refine_ls_R_factor_gt 0.1249 _refine_ls_wR_factor_ref 0.2884 _refine_ls_wR_factor_gt 0.2262 _refine_ls_goodness_of_fit_ref 0.961 _refine_ls_restrained_S_all 0.961 _refine_ls_shift/su_max 10.489 _refine_ls_shift/su_mean 0.643 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C11 C 0.4000(11) 1.0703(10) 0.4289(7) 0.117(8) Uani 1 1 d . . . H11A H 0.3839 1.0997 0.4096 0.175 Uiso 1 1 calc R . . H11B H 0.4157 1.0846 0.4582 0.175 Uiso 1 1 calc R . . H11C H 0.3618 1.0452 0.4340 0.175 Uiso 1 1 calc R . . C12 C 0.4905(13) 1.0000(11) 0.4387(7) 0.123(10) Uani 1 1 d . . . H12B H 0.5327 0.9848 0.4253 0.185 Uiso 1 1 calc R . . H12C H 0.4566 0.9715 0.4438 0.185 Uiso 1 1 calc R . . H12D H 0.5019 1.0171 0.4677 0.185 Uiso 1 1 calc R . . C13 C 0.5173(14) 1.0838(10) 0.3966(8) 0.136(9) Uani 1 1 d . . . H13A H 0.5579 1.0662 0.3832 0.205 Uiso 1 1 calc R . . H13B H 0.5306 1.1008 0.4253 0.205 Uiso 1 1 calc R . . H13C H 0.4998 1.1109 0.3754 0.205 Uiso 1 1 calc R . . C14 C 0.4595(13) 1.0418(10) 0.4058(9) 0.079(7) Uani 1 1 d . . . O10 O 0.5411(7) 0.9885(6) 0.3384(5) 0.096(5) Uani 1 1 d . . . C10' C 0.4749(12) 0.9906(8) 0.3348(7) 0.052(5) Uani 1 1 d . . . O10' O 0.4353(6) 1.0173(6) 0.3650(5) 0.068(4) Uani 1 1 d . . . N11 N 0.4388(7) 0.9690(6) 0.3016(5) 0.049(4) Uani 1 1 d . . . H11 H 0.3935 0.9695 0.3045 0.059 Uiso 1 1 calc R . . C11A C 0.4658(8) 0.9450(7) 0.2615(6) 0.034(5) Uani 1 1 d . . . H11D H 0.5172 0.9506 0.2617 0.040 Uiso 1 1 calc R . . C11' C 0.4371(9) 0.9721(6) 0.2182(5) 0.018(4) Uani 1 1 d . . . O11 O 0.3735(6) 0.9796(4) 0.2167(4) 0.050(3) Uani 1 1 d . . . C11B C 0.4528(10) 0.8822(7) 0.2585(6) 0.060(5) Uani 1 1 d . . . H11E H 0.4022 0.8758 0.2611 0.072 Uiso 1 1 calc R . . H11F H 0.4673 0.8700 0.2280 0.072 Uiso 1 1 calc R . . C11G C 0.4888(11) 0.8482(7) 0.2934(7) 0.074(6) Uani 1 1 d . . . H11G H 0.4841 0.8669 0.3233 0.089 Uiso 1 1 calc R . . C11D C 0.4549(15) 0.7923(10) 0.2990(9) 0.153(11) Uani 1 1 d . . . H11H H 0.4052 0.7965 0.3051 0.229 Uiso 1 1 calc R . . H11I H 0.4768 0.7735 0.3245 0.229 Uiso 1 1 calc R . . H11J H 0.4613 0.7717 0.2710 0.229 Uiso 1 1 calc R . . C11E C 0.5643(11) 0.8400(9) 0.2855(9) 0.134(9) Uani 1 1 d . . . H11K H 0.5837 0.8188 0.3105 0.201 Uiso 1 1 calc R . . H11L H 0.5877 0.8747 0.2843 0.201 Uiso 1 1 calc R . . H11M H 0.5712 0.8212 0.2567 0.201 Uiso 1 1 calc R . . N12 N 0.4833(6) 0.9876(5) 0.1865(4) 0.028(3) Uani 1 1 d . . . H12 H 0.5260 0.9760 0.1893 0.034 Uiso 1 1 calc R . . C12A C 0.4681(8) 1.0221(6) 0.1480(5) 0.031(4) Uani 1 1 d . . . H12A H 0.4164 1.0242 0.1460 0.037 Uiso 1 1 calc R . . C12' C 0.4930(10) 0.9986(6) 0.1025(6) 0.037(4) Uani 1 1 d . . . O12 O 0.5506(6) 0.9752(5) 0.1000(4) 0.051(3) Uani 1 1 d . . . C12B C 0.4942(8) 1.0808(7) 0.1544(5) 0.044(5) Uani 1 1 d . . . H12E H 0.5435 1.0800 0.1637 0.053 Uiso 1 1 calc R . . H12F H 0.4915 1.0995 0.1248 0.053 Uiso 1 1 calc R . . C12G C 0.4532(8) 1.1127(7) 0.1896(6) 0.030(4) Uani 1 1 d . . . C12D C 0.4059(9) 1.1504(7) 0.1740(6) 0.040(5) Uani 1 1 d . . . H12G H 0.4004 1.1573 0.1425 0.048 Uiso 1 1 calc R . . C12E C 0.3672(10) 1.1773(8) 0.2061(9) 0.073(6) Uani 1 1 d . . . H12H H 0.3321 1.2007 0.1953 0.087 Uiso 1 1 calc R . . C12F C 0.3748(12) 1.1734(9) 0.2515(10) 0.084(7) Uani 1 1 d . . . H12I H 0.3483 1.1943 0.2721 0.101 Uiso 1 1 calc R . . C12Z C 0.4250(11) 1.1362(9) 0.2666(7) 0.071(6) Uani 1 1 d . . . H12Z H 0.4332 1.1319 0.2983 0.085 Uiso 1 1 calc R . . C12H C 0.4621(8) 1.1061(6) 0.2357(6) 0.036(4) Uani 1 1 d . . . H12J H 0.4943 1.0803 0.2464 0.043 Uiso 1 1 calc R . . N13 N 0.4566(6) 1.0107(5) 0.0651(5) 0.043(4) Uani 1 1 d . . . H13 H 0.4149 1.0240 0.0693 0.052 Uiso 1 1 calc R . . C13A C 0.4795(9) 1.0038(7) 0.0177(6) 0.059(5) Uani 1 1 d . . . H13D H 0.5291 0.9921 0.0174 0.070 Uiso 1 1 calc R . . C13' C 0.4736(14) 1.0630(8) -0.0047(7) 0.058(6) Uani 1 1 d . . . O13 O 0.4165(8) 1.0817(6) -0.0124(5) 0.084(5) Uani 1 1 d . . . C13B C 0.4365(14) 0.9659(10) -0.0117(9) 0.105(8) Uani 1 1 d . . . H13E H 0.3890 0.9813 -0.0158 0.126 Uiso 1 1 calc R . . C13G C 0.4303(13) 0.9132(11) 0.0111(9) 0.143(10) Uani 1 1 d . . . H13F H 0.4052 0.9173 0.0399 0.215 Uiso 1 1 calc R . . H13G H 0.4767 0.8989 0.0171 0.215 Uiso 1 1 calc R . . H13H H 0.4048 0.8886 -0.0088 0.215 Uiso 1 1 calc R . . C13D C 0.4671(15) 0.9562(11) -0.0568(10) 0.176(12) Uani 1 1 d . . . H13I H 0.4680 0.9896 -0.0741 0.264 Uiso 1 1 calc R . . H13J H 0.4391 0.9298 -0.0732 0.264 Uiso 1 1 calc R . . H13K H 0.5145 0.9428 -0.0532 0.264 Uiso 1 1 calc R . . N14 N 0.5320(11) 1.0892(10) -0.0083(7) 0.104(7) Uani 1 1 d . . . C14A C 0.5219(13) 1.1519(13) -0.0172(10) 0.124(10) Uani 1 1 d . . . H14A H 0.5006 1.1597 -0.0475 0.149 Uiso 1 1 calc R . . C14' C 0.4798(11) 1.1758(9) 0.0227(9) 0.068(6) Uani 1 1 d . . . O14 O 0.4867(8) 1.1630(6) 0.0624(6) 0.117(6) Uani 1 1 d . . . C14B C 0.597(2) 1.1752(13) -0.0125(13) 0.217(14) Uani 1 1 d . . . H14B H 0.6073 1.1994 -0.0381 0.260 Uiso 1 1 calc R . . H14C H 0.6015 1.1953 0.0164 0.260 Uiso 1 1 calc R . . C14G C 0.6429(15) 1.1304(18) -0.0129(12) 0.222(14) Uani 1 1 d . . . H14D H 0.6821 1.1378 0.0080 0.266 Uiso 1 1 calc R . . H14E H 0.6621 1.1263 -0.0439 0.266 Uiso 1 1 calc R . . C14D C 0.6070(13) 1.0757(12) 0.0019(11) 0.156(11) Uani 1 1 d . . . H14F H 0.6236 1.0453 -0.0166 0.188 Uiso 1 1 calc R . . H14G H 0.6143 1.0679 0.0346 0.188 Uiso 1 1 calc R . . N15 N 0.4310(9) 1.2124(7) 0.0055(6) 0.071(5) Uani 1 1 d . . . H15 H 0.4312 1.2189 -0.0239 0.086 Uiso 1 1 calc R . . C15A C 0.3787(11) 1.2411(8) 0.0345(7) 0.061(6) Uani 1 1 d . . . C15' C 0.3208(11) 1.2056(10) 0.0536(7) 0.064(6) Uani 1 1 d . . . O15 O 0.2782(10) 1.2234(7) 0.0808(6) 0.119(6) Uani 1 1 d . . . C15B C 0.3460(10) 1.2839(8) 0.0022(7) 0.072(6) Uani 1 1 d . . . H15A H 0.3262 1.2654 -0.0246 0.086 Uiso 1 1 calc R . . H15B H 0.3072 1.3014 0.0185 0.086 Uiso 1 1 calc R . . C15G C 0.3936(15) 1.3256(10) -0.0142(9) 0.110(10) Uani 1 1 d . . . H15C H 0.3670 1.3521 -0.0321 0.132 Uiso 1 1 calc R . . H15D H 0.4285 1.3094 -0.0346 0.132 Uiso 1 1 calc R . . C15D C 0.4310(17) 1.3543(11) 0.0252(11) 0.145(12) Uani 1 1 d . . . H15E H 0.3968 1.3757 0.0425 0.174 Uiso 1 1 calc R . . H15F H 0.4659 1.3791 0.0124 0.174 Uiso 1 1 calc R . . C15E C 0.4672(16) 1.3154(11) 0.0580(9) 0.146(11) Uani 1 1 d . . . H15G H 0.4857 1.3354 0.0844 0.175 Uiso 1 1 calc R . . H15H H 0.5066 1.2981 0.0422 0.175 Uiso 1 1 calc R . . C15F C 0.4152(13) 1.2718(9) 0.0749(8) 0.100(7) Uani 1 1 d . . . H15I H 0.3792 1.2889 0.0940 0.119 Uiso 1 1 calc R . . H15J H 0.4405 1.2459 0.0942 0.119 Uiso 1 1 calc R . . N16 N 0.3150(7) 1.1538(6) 0.0373(5) 0.047(4) Uani 1 1 d . . . H16 H 0.3481 1.1409 0.0200 0.056 Uiso 1 1 calc R . . C16A C 0.2549(8) 1.1201(6) 0.0480(5) 0.030(4) Uani 1 1 d . . . H16A H 0.2131 1.1429 0.0534 0.035 Uiso 1 1 calc R . . C16' C 0.2689(9) 1.0861(6) 0.0899(5) 0.031(4) Uani 1 1 d . . . O16 O 0.3233(6) 1.0582(5) 0.0940(4) 0.063(4) Uani 1 1 d . . . C16B C 0.2417(10) 1.0826(9) 0.0069(7) 0.080(7) Uani 1 1 d . . . H16B H 0.2833 1.0602 0.0019 0.096 Uiso 1 1 calc R . . H16C H 0.2023 1.0587 0.0140 0.096 Uiso 1 1 calc R . . C16G C 0.2252(15) 1.1144(12) -0.0376(11) 0.138(10) Uani 1 1 d . . . H16G H 0.2649 1.1388 -0.0442 0.165 Uiso 1 1 calc R . . C16D C 0.1604(14) 1.1464(13) -0.0362(9) 0.194(13) Uani 1 1 d . . . H16D H 0.1667 1.1768 -0.0157 0.291 Uiso 1 1 calc R . . H16E H 0.1221 1.1241 -0.0252 0.291 Uiso 1 1 calc R . . H16F H 0.1495 1.1593 -0.0669 0.291 Uiso 1 1 calc R . . C16E C 0.2197(17) 1.0760(15) -0.0746(11) 0.233(15) Uani 1 1 d . . . H16H H 0.2646 1.0585 -0.0791 0.349 Uiso 1 1 calc R . . H16I H 0.2063 1.0945 -0.1026 0.349 Uiso 1 1 calc R . . H16J H 0.1846 1.0492 -0.0670 0.349 Uiso 1 1 calc R . . N17 N 0.2237(6) 1.0899(5) 0.1233(5) 0.042(4) Uani 1 1 d . . . H17 H 0.1876 1.1104 0.1184 0.050 Uiso 1 1 calc R . . C17A C 0.2267(9) 1.0639(7) 0.1678(7) 0.051(5) Uani 1 1 d . . . H17A H 0.2764 1.0591 0.1767 0.062 Uiso 1 1 calc R . . C17' C 0.1905(10) 1.0070(7) 0.1647(6) 0.031(5) Uani 1 1 d . . . O17 O 0.1297(6) 1.0038(4) 0.1529(4) 0.053(3) Uani 1 1 d . . . C17B C 0.1900(8) 1.0982(6) 0.2037(6) 0.041(5) Uani 1 1 d . . . H17B H 0.2097 1.1345 0.2016 0.049 Uiso 1 1 calc R . . H17C H 0.1406 1.1008 0.1946 0.049 Uiso 1 1 calc R . . C17G C 0.1911(9) 1.0827(6) 0.2534(6) 0.030(4) Uani 1 1 d . . . C17D C 0.1361(9) 1.0909(6) 0.2834(7) 0.044(5) Uani 1 1 d . . . H17D H 0.0936 1.1044 0.2719 0.053 Uiso 1 1 calc R . . C17E C 0.1418(11) 1.0798(8) 0.3299(8) 0.062(6) Uani 1 1 d . . . H17E H 0.1042 1.0879 0.3497 0.075 Uiso 1 1 calc R . . C17H C 0.2531(10) 1.0613(7) 0.2731(7) 0.063(6) Uani 1 1 d . . . H17H H 0.2921 1.0555 0.2539 0.076 Uiso 1 1 calc R . . C17F C 0.2018(13) 1.0572(8) 0.3475(7) 0.080(6) Uani 1 1 d . . . H17F H 0.2043 1.0477 0.3787 0.096 Uiso 1 1 calc R . . C17Z C 0.2587(11) 1.0486(9) 0.3188(8) 0.092(7) Uani 1 1 d . . . H17Z H 0.3006 1.0343 0.3305 0.110 Uiso 1 1 calc R . . N18 N 0.2320(7) 0.9654(6) 0.1769(5) 0.048(4) Uani 1 1 d . . . H18 H 0.2742 0.9718 0.1868 0.058 Uiso 1 1 calc R . . C18A C 0.2076(9) 0.9100(8) 0.1738(6) 0.046(5) Uani 1 1 d . . . H18A H 0.1565 0.9115 0.1678 0.056 Uiso 1 1 calc R . . C18' C 0.2171(10) 0.8800(10) 0.2174(10) 0.065(6) Uani 1 1 d . . . O18 O 0.2021(9) 0.8329(7) 0.2238(7) 0.136(7) Uani 1 1 d . . . C18B C 0.2405(9) 0.8798(8) 0.1337(8) 0.069(6) Uani 1 1 d . . . H18B H 0.2185 0.8437 0.1329 0.083 Uiso 1 1 calc R . . C18G C 0.3188(10) 0.8712(8) 0.1409(8) 0.105(7) Uani 1 1 d . . . H18C H 0.3263 0.8524 0.1697 0.158 Uiso 1 1 calc R . . H18D H 0.3423 0.9057 0.1418 0.158 Uiso 1 1 calc R . . H18E H 0.3374 0.8498 0.1158 0.158 Uiso 1 1 calc R . . C18D C 0.2274(10) 0.9054(9) 0.0875(8) 0.098(8) Uani 1 1 d . . . H18F H 0.1774 0.9102 0.0831 0.148 Uiso 1 1 calc R . . H18G H 0.2458 0.8823 0.0635 0.148 Uiso 1 1 calc R . . H18H H 0.2506 0.9401 0.0863 0.148 Uiso 1 1 calc R . . O1M O 0.2396(7) 0.9084(6) 0.2523(6) 0.080(4) Uani 1 1 d . . . C1M C 0.2504(11) 0.8827(9) 0.2972(7) 0.107(7) Uani 1 1 d . . . H1M1 H 0.2619 0.9100 0.3198 0.161 Uiso 1 1 calc R . . H1M2 H 0.2885 0.8570 0.2950 0.161 Uiso 1 1 calc R . . H1M3 H 0.2079 0.8642 0.3063 0.161 Uiso 1 1 calc R . . C21 C 0.6903(17) 0.8551(13) -0.0866(9) 0.219(13) Uani 1 1 d . . . H21A H 0.7308 0.8770 -0.0792 0.329 Uiso 1 1 calc R . . H21B H 0.6480 0.8734 -0.0768 0.329 Uiso 1 1 calc R . . H21C H 0.6885 0.8490 -0.1195 0.329 Uiso 1 1 calc R . . C22 C 0.6405(14) 0.7644(11) -0.0705(8) 0.181(11) Uani 1 1 d . . . H22A H 0.6517 0.7313 -0.0544 0.271 Uiso 1 1 calc R . . H22B H 0.6365 0.7571 -0.1032 0.271 Uiso 1 1 calc R . . H22C H 0.5964 0.7786 -0.0591 0.271 Uiso 1 1 calc R . . C23 C 0.7623(16) 0.7816(12) -0.0852(8) 0.199(12) Uani 1 1 d . . . H23A H 0.7711 0.7454 -0.0741 0.299 Uiso 1 1 calc R . . H23B H 0.8016 0.8046 -0.0772 0.299 Uiso 1 1 calc R . . H23C H 0.7565 0.7810 -0.1183 0.299 Uiso 1 1 calc R . . C24 C 0.6957(16) 0.8035(12) -0.0628(12) 0.123(10) Uani 1 1 d . . . O20 O 0.6105(13) 0.8542(10) 0.0043(7) 0.168(9) Uani 1 1 d . . . C20' C 0.6655(15) 0.8345(10) 0.0136(10) 0.073(7) Uani 1 1 d . . . O20' O 0.7117(9) 0.8116(7) -0.0152(6) 0.109(5) Uani 1 1 d . . . N21 N 0.6864(9) 0.8302(7) 0.0566(7) 0.080(6) Uani 1 1 d . . . H21 H 0.7237 0.8110 0.0618 0.097 Uiso 1 1 calc R . . C21A C 0.6538(11) 0.8538(8) 0.0947(6) 0.049(6) Uani 1 1 d . . . H21D H 0.6153 0.8770 0.0833 0.059 Uiso 1 1 calc R . . C21' C 0.7047(9) 0.8892(7) 0.1220(5) 0.028(4) Uani 1 1 d . . . O21 O 0.7680(6) 0.8759(5) 0.1243(4) 0.053(3) Uani 1 1 d . . . C21B C 0.6218(10) 0.8116(8) 0.1282(7) 0.073(6) Uani 1 1 d . . . H21E H 0.6587 0.7862 0.1370 0.088 Uiso 1 1 calc R . . H21F H 0.6066 0.8303 0.1561 0.088 Uiso 1 1 calc R . . C21G C 0.5589(16) 0.7791(12) 0.1092(10) 0.107(9) Uani 1 1 d . . . H21G H 0.5697 0.7648 0.0782 0.129 Uiso 1 1 calc R . . C21D C 0.5420(17) 0.7361(13) 0.1400(11) 0.219(15) Uani 1 1 d . . . H21H H 0.5809 0.7109 0.1412 0.329 Uiso 1 1 calc R . . H21I H 0.5004 0.7176 0.1291 0.329 Uiso 1 1 calc R . . H21J H 0.5334 0.7505 0.1704 0.329 Uiso 1 1 calc R . . C21E C 0.4971(14) 0.8117(11) 0.1078(10) 0.165(11) Uani 1 1 d . . . H21K H 0.5066 0.8442 0.0904 0.248 Uiso 1 1 calc R . . H21L H 0.4835 0.8212 0.1389 0.248 Uiso 1 1 calc R . . H21M H 0.4595 0.7918 0.0932 0.248 Uiso 1 1 calc R . . N22 N 0.6784(6) 0.9318(5) 0.1432(4) 0.023(3) Uani 1 1 d . . . H22 H 0.6332 0.9357 0.1432 0.028 Uiso 1 1 calc R . . C22A C 0.7208(7) 0.9726(6) 0.1666(5) 0.027(4) Uani 1 1 d . . . H22D H 0.7691 0.9586 0.1700 0.033 Uiso 1 1 calc R . . C22' C 0.6919(9) 0.9847(6) 0.2141(5) 0.026(4) Uani 1 1 d . . . O22 O 0.6275(6) 0.9891(5) 0.2216(4) 0.053(3) Uani 1 1 d . . . C22B C 0.7238(8) 1.0254(7) 0.1380(5) 0.042(5) Uani 1 1 d . . . H22E H 0.6758 1.0376 0.1321 0.051 Uiso 1 1 calc R . . H22F H 0.7473 1.0532 0.1563 0.051 Uiso 1 1 calc R . . C22G C 0.7612(9) 1.0196(7) 0.0930(6) 0.039(5) Uani 1 1 d . . . C22D C 0.7299(10) 0.9964(7) 0.0550(6) 0.051(5) Uani 1 1 d . . . H22G H 0.6836 0.9839 0.0579 0.062 Uiso 1 1 calc R . . C22E C 0.7629(13) 0.9905(9) 0.0128(7) 0.079(7) Uani 1 1 d . . . H22H H 0.7396 0.9755 -0.0126 0.095 Uiso 1 1 calc R . . C22F C 0.8338(13) 1.0084(10) 0.0098(9) 0.079(7) Uani 1 1 d . . . H22I H 0.8583 1.0041 -0.0180 0.095 Uiso 1 1 calc R . . C22Z C 0.8662(10) 1.0312(8) 0.0455(8) 0.066(6) Uani 1 1 d . . . H22Z H 0.9122 1.0442 0.0423 0.079 Uiso 1 1 calc R . . C22H C 0.8317(9) 1.0356(6) 0.0875(6) 0.037(4) Uani 1 1 d . . . H22J H 0.8560 1.0497 0.1129 0.045 Uiso 1 1 calc R . . N23 N 0.7380(7) 0.9949(5) 0.2475(4) 0.037(4) Uani 1 1 d . . . H23 H 0.7816 0.9882 0.2409 0.044 Uiso 1 1 calc R . . C23A C 0.7248(8) 1.0156(6) 0.2929(5) 0.034(4) Uani 1 1 d . . . H23D H 0.6737 1.0210 0.2967 0.041 Uiso 1 1 calc R . . C23' C 0.7620(9) 1.0715(6) 0.2947(5) 0.029(4) Uani 1 1 d . . . O23 O 0.8250(6) 1.0739(4) 0.2983(4) 0.049(3) Uani 1 1 d . . . C23B C 0.7511(9) 0.9801(8) 0.3316(6) 0.050(5) Uani 1 1 d . . . H23E H 0.8026 0.9766 0.3282 0.060 Uiso 1 1 calc R . . C23G C 0.7366(11) 1.0024(8) 0.3787(7) 0.091(7) Uani 1 1 d . . . H23F H 0.7558 0.9784 0.4017 0.136 Uiso 1 1 calc R . . H23G H 0.6863 1.0056 0.3831 0.136 Uiso 1 1 calc R . . H23H H 0.7581 1.0376 0.3815 0.136 Uiso 1 1 calc R . . C23D C 0.7180(10) 0.9208(8) 0.3292(6) 0.078(6) Uani 1 1 d . . . H23I H 0.7261 0.9055 0.2990 0.118 Uiso 1 1 calc R . . H23J H 0.6679 0.9228 0.3349 0.118 Uiso 1 1 calc R . . H23K H 0.7398 0.8981 0.3523 0.118 Uiso 1 1 calc R . . N24 N 0.7212(7) 1.1157(6) 0.2868(5) 0.043(4) Uani 1 1 d . . . C24A C 0.7583(10) 1.1675(7) 0.2733(7) 0.055(5) Uani 1 1 d . . . H24A H 0.7872 1.1813 0.2990 0.066 Uiso 1 1 calc R . . C24' C 0.8035(9) 1.1568(7) 0.2310(6) 0.034(5) Uani 1 1 d . . . O24 O 0.7834(6) 1.1266(5) 0.2007(4) 0.065(4) Uani 1 1 d . . . C24B C 0.6968(11) 1.2067(9) 0.2626(8) 0.085(7) Uani 1 1 d . . . H24B H 0.7029 1.2405 0.2796 0.102 Uiso 1 1 calc R . . H24C H 0.6957 1.2151 0.2296 0.102 Uiso 1 1 calc R . . C24G C 0.6323(15) 1.1808(11) 0.2762(13) 0.200(14) Uani 1 1 d . . . H24D H 0.5952 1.1894 0.2541 0.240 Uiso 1 1 calc R . . H24E H 0.6177 1.1941 0.3065 0.240 Uiso 1 1 calc R . . C24D C 0.6428(8) 1.1215(8) 0.2781(7) 0.066(5) Uani 1 1 d . . . H24F H 0.6294 1.1045 0.2490 0.079 Uiso 1 1 calc R . . H24G H 0.6156 1.1054 0.3032 0.079 Uiso 1 1 calc R . . N25 N 0.8684(6) 1.1798(5) 0.2321(4) 0.031(3) Uani 1 1 d . . . H25 H 0.8799 1.1981 0.2564 0.038 Uiso 1 1 calc R . . C25A C 0.9199(7) 1.1760(6) 0.1950(6) 0.028(4) Uani 1 1 d . . . C25' C 0.9555(9) 1.1176(7) 0.1960(7) 0.041(5) Uani 1 1 d . . . O25 O 0.9958(8) 1.1059(5) 0.1643(5) 0.079(4) Uani 1 1 d . . . C25B C 0.9808(8) 1.2163(7) 0.2058(5) 0.047(5) Uani 1 1 d . . . H25A H 0.9954 1.2124 0.2379 0.057 Uiso 1 1 calc R . . H25B H 1.0212 1.2083 0.1861 0.057 Uiso 1 1 calc R . . C25G C 0.9558(11) 1.2749(8) 0.1970(8) 0.075(6) Uani 1 1 d . . . H25C H 0.9205 1.2844 0.2201 0.091 Uiso 1 1 calc R . . H25D H 0.9957 1.2994 0.2010 0.091 Uiso 1 1 calc R . . C25D C 0.9255(12) 1.2832(8) 0.1503(7) 0.072(6) Uani 1 1 d . . . H25E H 0.9622 1.2787 0.1270 0.086 Uiso 1 1 calc R . . H25F H 0.9071 1.3200 0.1478 0.086 Uiso 1 1 calc R . . C25E C 0.8677(12) 1.2437(9) 0.1416(7) 0.083(7) Uani 1 1 d . . . H25G H 0.8496 1.2487 0.1104 0.099 Uiso 1 1 calc R . . H25H H 0.8293 1.2504 0.1632 0.099 Uiso 1 1 calc R . . C25F C 0.8929(9) 1.1866(7) 0.1472(6) 0.047(5) Uani 1 1 d . . . H25I H 0.9304 1.1796 0.1249 0.056 Uiso 1 1 calc R . . H25J H 0.8542 1.1619 0.1405 0.056 Uiso 1 1 calc R . . N26 N 0.9439(6) 1.0832(5) 0.2305(5) 0.037(4) Uani 1 1 d . . . H26 H 0.9159 1.0926 0.2527 0.044 Uiso 1 1 calc R . . C26A C 0.9776(9) 1.0291(6) 0.2321(5) 0.035(5) Uani 1 1 d . . . H26A H 1.0279 1.0328 0.2242 0.042 Uiso 1 1 calc R . . C26' C 0.9429(8) 0.9905(6) 0.1981(5) 0.016(4) Uani 1 1 d . . . O26 O 0.8781(5) 0.9794(4) 0.2036(3) 0.036(3) Uani 1 1 d . . . C26B C 0.9711(8) 1.0080(6) 0.2808(6) 0.038(5) Uani 1 1 d . . . H26B H 0.9223 1.0121 0.2907 0.045 Uiso 1 1 calc R . . H26C H 1.0000 1.0305 0.3010 0.045 Uiso 1 1 calc R . . C26G C 0.9931(9) 0.9479(7) 0.2879(6) 0.044(5) Uani 1 1 d . . . H26G H 0.9658 0.9252 0.2664 0.053 Uiso 1 1 calc R . . C26D C 1.0710(11) 0.9405(9) 0.2776(8) 0.103(8) Uani 1 1 d . . . H26D H 1.0805 0.9517 0.2463 0.154 Uiso 1 1 calc R . . H26E H 1.0835 0.9029 0.2813 0.154 Uiso 1 1 calc R . . H26F H 1.0984 0.9622 0.2987 0.154 Uiso 1 1 calc R . . C26E C 0.9783(11) 0.9296(8) 0.3361(7) 0.085(7) Uani 1 1 d . . . H26H H 0.9288 0.9344 0.3428 0.128 Uiso 1 1 calc R . . H26I H 1.0059 0.9508 0.3575 0.128 Uiso 1 1 calc R . . H26J H 0.9905 0.8919 0.3392 0.128 Uiso 1 1 calc R . . N27 N 0.9808(6) 0.9696(5) 0.1650(4) 0.025(3) Uani 1 1 d . . . H27 H 1.0229 0.9822 0.1614 0.030 Uiso 1 1 calc R . . C27A C 0.9592(8) 0.9279(6) 0.1341(5) 0.029(4) Uani 1 1 d . . . H27A H 0.9092 0.9345 0.1268 0.035 Uiso 1 1 calc R . . C27' C 0.9634(10) 0.8719(7) 0.1572(6) 0.031(4) Uani 1 1 d . . . O27 O 1.0210(6) 0.8561(4) 0.1732(4) 0.061(4) Uani 1 1 d . . . C27B C 0.9978(8) 0.9273(6) 0.0895(5) 0.038(4) Uani 1 1 d . . . H27B H 0.9911 0.9622 0.0744 0.045 Uiso 1 1 calc R . . H27C H 1.0479 0.9234 0.0960 0.045 Uiso 1 1 calc R . . C27G C 0.9766(11) 0.8841(8) 0.0569(6) 0.053(5) Uani 1 1 d . . . C27D C 0.9079(11) 0.8816(9) 0.0406(7) 0.068(6) Uani 1 1 d . . . H27D H 0.8750 0.9071 0.0507 0.081 Uiso 1 1 calc R . . C27E C 0.8867(12) 0.8405(11) 0.0085(8) 0.081(7) Uani 1 1 d . . . H27E H 0.8401 0.8380 -0.0016 0.097 Uiso 1 1 calc R . . C27F C 0.9356(18) 0.8058(10) -0.0064(8) 0.098(8) Uani 1 1 d . . . H27F H 0.9232 0.7803 -0.0288 0.118 Uiso 1 1 calc R . . C27Z C 1.0017(18) 0.8063(11) 0.0094(10) 0.127(10) Uani 1 1 d . . . H27Z H 1.0329 0.7795 -0.0006 0.153 Uiso 1 1 calc R . . C27H C 1.0269(13) 0.8472(10) 0.0418(8) 0.102(8) Uani 1 1 d . . . H27H H 1.0737 0.8485 0.0518 0.123 Uiso 1 1 calc R . . N28 N 0.9041(7) 0.8447(5) 0.1617(5) 0.035(4) Uani 1 1 d . . . H28 H 0.8668 0.8586 0.1494 0.042 Uiso 1 1 calc R . . C28A C 0.8960(10) 0.7934(8) 0.1857(7) 0.052(5) Uani 1 1 d . . . H28A H 0.9352 0.7907 0.2079 0.062 Uiso 1 1 calc R . . C28' C 0.9054(15) 0.7478(10) 0.1512(9) 0.083(7) Uani 1 1 d . . . O28 O 0.9521(10) 0.7148(8) 0.1504(7) 0.149(7) Uani 1 1 d . . . C28B C 0.8300(10) 0.7882(8) 0.2126(7) 0.059(6) Uani 1 1 d . . . H28B H 0.7903 0.7929 0.1911 0.071 Uiso 1 1 calc R . . C28G C 0.8256(12) 0.8317(9) 0.2481(8) 0.117(9) Uani 1 1 d . . . H28C H 0.7801 0.8305 0.2629 0.176 Uiso 1 1 calc R . . H28D H 0.8319 0.8665 0.2335 0.176 Uiso 1 1 calc R . . H28E H 0.8621 0.8264 0.2710 0.176 Uiso 1 1 calc R . . C28D C 0.8228(11) 0.7313(9) 0.2352(8) 0.116(8) Uani 1 1 d . . . H28F H 0.8229 0.7039 0.2115 0.174 Uiso 1 1 calc R . . H28G H 0.7792 0.7295 0.2523 0.174 Uiso 1 1 calc R . . H28H H 0.8619 0.7253 0.2560 0.174 Uiso 1 1 calc R . . O2M O 0.8561(11) 0.7490(6) 0.1197(7) 0.128(6) Uani 1 1 d . . . C2M C 0.8645(14) 0.7069(10) 0.0846(9) 0.173(10) Uani 1 1 d . . . H2M1 H 0.8285 0.7109 0.0613 0.259 Uiso 1 1 calc R . . H2M2 H 0.8604 0.6717 0.0989 0.259 Uiso 1 1 calc R . . H2M3 H 0.9104 0.7102 0.0704 0.259 Uiso 1 1 calc R . . O1W O 0.0929(9) 1.1535(9) 0.0995(7) 0.200(8) Uani 1 1 d . . . O2W O 0.8984(7) 1.2504(6) 0.3122(5) 0.102(5) Uani 1 1 d . . . O3W O 0.0610(13) 1.0793(14) 0.0777(10) 0.096(13) Uani 0.43(2) 1 d P . . O3Wa O 0.1603(13) 1.2503(12) 0.1253(10) 0.153(13) Uani 0.57(2) 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 C11 0.093(19) 0.18(2) 0.078(16) -0.053(16) 0.016(15) 0.011(17) C12 0.14(2) 0.16(3) 0.072(16) -0.013(19) -0.009(17) 0.00(2) C13 0.16(2) 0.11(2) 0.14(2) -0.041(19) -0.05(2) 0.02(2) C14 0.082(18) 0.072(18) 0.084(19) 0.006(16) 0.020(16) 0.012(16) O10 0.048(9) 0.147(13) 0.092(11) -0.043(10) -0.015(8) -0.005(9) C10' 0.065(16) 0.039(13) 0.051(15) -0.022(12) 0.000(14) 0.006(13) O10' 0.057(8) 0.093(10) 0.053(9) -0.044(9) -0.019(8) 0.003(8) N11 0.037(9) 0.083(12) 0.027(9) -0.026(9) -0.006(8) -0.003(9) C11A 0.013(10) 0.041(13) 0.046(12) -0.005(11) -0.018(9) -0.011(9) C11' 0.018(10) 0.020(10) 0.015(10) 0.008(8) 0.003(9) -0.012(8) O11 0.013(8) 0.067(8) 0.071(8) 0.003(6) -0.001(7) 0.002(7) C11B 0.049(13) 0.048(13) 0.085(15) 0.005(11) -0.010(11) 0.009(11) C11G 0.071(15) 0.043(13) 0.108(17) 0.015(12) -0.029(13) -0.023(12) C11D 0.14(3) 0.10(2) 0.22(3) 0.04(2) -0.04(2) -0.03(2) C11E 0.090(17) 0.094(18) 0.22(3) -0.004(17) -0.076(17) -0.025(14) N12 0.012(8) 0.041(9) 0.031(8) 0.011(7) 0.001(7) 0.000(7) C12A 0.028(10) 0.039(11) 0.025(10) 0.001(9) 0.001(8) -0.007(9) C12' 0.039(11) 0.037(11) 0.035(13) -0.006(9) -0.016(10) 0.000(9) O12 0.021(7) 0.066(9) 0.066(8) -0.005(7) -0.004(6) 0.022(7) C12B 0.043(11) 0.055(12) 0.036(10) 0.011(9) -0.014(9) -0.009(10) C12G 0.011(9) 0.036(11) 0.044(14) -0.005(10) 0.001(9) -0.002(9) C12D 0.034(11) 0.044(12) 0.041(11) 0.022(10) 0.009(10) 0.017(10) C12E 0.051(13) 0.070(15) 0.098(17) -0.012(15) -0.007(15) 0.009(12) C12F 0.054(16) 0.061(16) 0.14(3) -0.043(16) 0.002(17) 0.020(13) C12Z 0.074(15) 0.081(17) 0.057(13) -0.050(13) -0.017(13) 0.013(14) C12H 0.039(10) 0.032(11) 0.035(12) 0.008(10) -0.017(10) 0.012(8) N13 0.022(8) 0.072(10) 0.036(10) 0.000(9) 0.000(8) 0.012(8) C13A 0.064(12) 0.053(15) 0.059(14) -0.010(12) -0.015(11) 0.024(11) C13' 0.021(18) 0.102(17) 0.049(14) 0.006(12) 0.017(14) -0.001(15) O13 0.043(10) 0.123(13) 0.086(11) 0.022(9) -0.007(9) 0.017(9) C13B 0.16(2) 0.09(2) 0.065(19) -0.008(17) 0.037(17) 0.015(17) C13G 0.13(2) 0.17(3) 0.13(2) -0.02(2) -0.029(18) -0.02(2) C13D 0.23(3) 0.18(3) 0.12(3) -0.07(2) 0.02(2) 0.02(2) N14 0.055(16) 0.13(2) 0.128(16) 0.055(14) 0.037(13) 0.010(15) C14A 0.044(17) 0.15(3) 0.18(3) 0.07(2) 0.003(18) -0.011(19) C14' 0.034(13) 0.078(17) 0.092(18) 0.022(15) 0.007(14) -0.010(12) O14 0.107(13) 0.140(14) 0.104(13) 0.066(12) -0.038(12) -0.011(10) C14B 0.17(4) 0.15(3) 0.33(4) 0.09(3) 0.07(3) 0.03(3) C14G 0.06(2) 0.27(4) 0.34(4) 0.07(3) 0.00(2) -0.05(3) C14D 0.030(18) 0.15(3) 0.29(3) 0.08(2) -0.016(18) 0.015(18) N15 0.056(11) 0.074(12) 0.083(13) 0.043(11) 0.017(11) -0.009(10) C15A 0.070(14) 0.067(15) 0.047(14) 0.007(13) 0.000(12) 0.001(13) C15' 0.073(15) 0.060(17) 0.059(16) 0.016(13) 0.029(12) -0.019(14) O15 0.119(16) 0.118(15) 0.120(15) -0.015(12) 0.057(13) -0.006(12) C15B 0.089(15) 0.054(14) 0.074(16) 0.016(12) 0.010(13) -0.021(12) C15G 0.16(3) 0.061(19) 0.11(2) 0.039(17) -0.06(2) 0.008(18) C15D 0.21(3) 0.10(2) 0.13(3) 0.05(2) -0.01(2) -0.03(2) C15E 0.20(3) 0.12(2) 0.12(2) 0.011(19) -0.04(2) -0.06(2) C15F 0.123(19) 0.080(18) 0.10(2) 0.034(16) -0.021(16) -0.006(16) N16 0.039(10) 0.049(11) 0.053(10) 0.007(9) 0.000(8) 0.018(9) C16A 0.005(10) 0.048(9) 0.036(10) 0.005(8) 0.008(8) 0.006(9) C16' 0.009(10) 0.042(11) 0.040(11) 0.019(9) -0.006(9) 0.008(9) O16 0.022(7) 0.093(10) 0.075(9) 0.014(8) 0.007(7) 0.023(7) C16B 0.055(14) 0.13(2) 0.052(16) 0.020(17) 0.009(13) 0.001(14) C16G 0.11(2) 0.17(3) 0.13(3) -0.06(2) -0.057(19) 0.00(2) C16D 0.14(2) 0.31(4) 0.14(2) 0.04(2) -0.05(2) 0.09(2) C16E 0.22(3) 0.34(4) 0.14(3) 0.06(3) -0.06(3) -0.03(3) N17 0.027(8) 0.063(10) 0.036(9) 0.017(8) 0.016(8) 0.006(7) C17A 0.031(11) 0.058(12) 0.066(15) 0.006(12) 0.011(11) 0.002(10) C17' 0.021(11) 0.010(12) 0.061(13) -0.002(10) 0.008(10) -0.002(10) O17 0.009(7) 0.057(8) 0.094(9) -0.012(7) -0.005(7) 0.000(6) C17B 0.018(10) 0.042(11) 0.062(15) 0.007(11) 0.008(10) -0.020(9) C17G 0.020(10) 0.030(10) 0.041(12) -0.004(9) -0.002(10) -0.002(9) C17D 0.035(11) 0.031(11) 0.065(14) -0.006(10) -0.001(11) -0.007(9) C17E 0.062(15) 0.082(16) 0.043(16) -0.005(13) 0.024(13) -0.010(13) C17H 0.062(14) 0.084(16) 0.044(13) -0.029(12) 0.023(12) 0.009(12) C17F 0.098(17) 0.091(16) 0.052(15) 0.024(12) -0.030(15) 0.005(14) C17Z 0.061(16) 0.149(19) 0.065(17) -0.020(14) 0.008(13) 0.050(14) N18 0.030(9) 0.032(10) 0.082(11) 0.005(8) -0.009(8) 0.001(9) C18A 0.012(11) 0.065(15) 0.062(13) -0.005(12) -0.005(10) 0.003(10) C18' 0.007(11) 0.067(18) 0.12(2) 0.012(18) -0.004(13) -0.005(12) O18 0.163(16) 0.046(11) 0.198(18) 0.029(12) -0.018(14) -0.005(11) C18B 0.019(12) 0.069(14) 0.119(18) -0.011(14) 0.000(12) -0.020(10) C18G 0.072(16) 0.103(17) 0.14(2) -0.041(15) 0.006(14) 0.012(13) C18D 0.070(14) 0.114(19) 0.11(2) -0.037(17) 0.017(15) -0.016(14) O1M 0.063(10) 0.100(12) 0.078(11) 0.037(10) 0.000(9) -0.018(9) C1M 0.091(17) 0.123(17) 0.107(18) 0.018(15) -0.002(14) -0.004(14) C21 0.42(4) 0.15(3) 0.08(2) 0.00(2) 0.07(2) -0.02(3) C22 0.20(2) 0.26(3) 0.09(2) -0.03(2) -0.033(19) -0.11(2) C23 0.25(3) 0.26(3) 0.09(2) -0.10(2) 0.06(2) -0.04(3) C24 0.13(2) 0.13(2) 0.11(3) -0.02(2) 0.06(2) -0.11(2) O20 0.144(19) 0.25(2) 0.112(17) 0.002(15) -0.025(16) 0.054(18) C20' 0.093(19) 0.076(19) 0.05(2) -0.039(16) 0.045(18) -0.039(16) O20' 0.137(14) 0.144(15) 0.047(11) -0.044(10) -0.002(11) -0.022(11) N21 0.115(15) 0.094(14) 0.032(12) -0.030(11) -0.007(12) 0.012(12) C21A 0.082(15) 0.041(13) 0.025(13) -0.003(11) -0.016(12) 0.004(12) C21' 0.026(12) 0.031(12) 0.026(11) -0.009(10) -0.012(9) 0.009(10) O21 0.027(8) 0.064(8) 0.069(8) -0.019(7) -0.025(6) 0.019(7) C21B 0.080(15) 0.059(16) 0.080(16) -0.014(13) -0.021(14) -0.005(13) C21G 0.09(2) 0.10(2) 0.12(2) -0.005(19) -0.04(2) -0.01(2) C21D 0.28(4) 0.15(3) 0.23(3) 0.10(3) -0.06(3) -0.10(3) C21E 0.08(2) 0.18(3) 0.24(3) -0.02(2) -0.02(2) -0.04(2) N22 0.019(8) 0.025(8) 0.025(8) -0.011(7) 0.003(6) 0.001(7) C22A 0.025(9) 0.039(11) 0.018(10) -0.004(9) 0.016(8) -0.009(9) C22' 0.014(10) 0.042(11) 0.021(11) 0.006(9) -0.014(9) 0.002(9) O22 0.024(7) 0.084(9) 0.050(8) -0.010(7) -0.002(6) 0.003(7) C22B 0.029(11) 0.053(13) 0.044(12) -0.005(10) 0.010(10) -0.006(10) C22G 0.034(12) 0.046(12) 0.038(13) 0.000(10) -0.007(11) 0.011(10) C22D 0.059(13) 0.063(14) 0.032(12) 0.002(11) -0.004(12) -0.002(11) C22E 0.088(18) 0.105(19) 0.045(16) -0.012(14) -0.011(14) 0.010(15) C22F 0.056(17) 0.093(19) 0.09(2) 0.031(16) 0.022(15) 0.041(15) C22Z 0.037(13) 0.088(16) 0.072(18) 0.019(13) 0.004(14) -0.036(12) C22H 0.034(12) 0.034(10) 0.044(12) 0.011(9) 0.008(10) -0.010(9) N23 0.032(9) 0.057(10) 0.022(9) 0.002(8) -0.003(8) 0.013(8) C23A 0.028(9) 0.044(11) 0.031(11) 0.006(10) 0.003(9) 0.000(9) C23' 0.021(10) 0.026(11) 0.040(11) -0.003(9) 0.012(9) 0.010(10) O23 0.021(8) 0.047(8) 0.080(9) 0.009(7) 0.002(7) 0.002(7) C23B 0.045(12) 0.065(15) 0.040(13) -0.012(12) 0.014(10) -0.007(11) C23G 0.127(18) 0.071(15) 0.074(17) 0.018(13) -0.015(15) -0.014(14) C23D 0.084(15) 0.070(15) 0.081(15) 0.017(13) -0.007(13) 0.012(14) N24 0.014(9) 0.048(10) 0.065(10) 0.000(8) 0.021(8) -0.001(8) C24A 0.046(13) 0.038(13) 0.082(15) 0.002(11) -0.003(12) -0.016(12) C24' 0.019(12) 0.042(13) 0.041(12) 0.004(10) 0.018(11) 0.000(10) O24 0.074(9) 0.053(9) 0.067(9) -0.034(8) -0.008(8) -0.026(7) C24B 0.022(14) 0.097(18) 0.14(2) 0.000(15) 0.015(14) 0.005(15) C24G 0.08(3) 0.08(2) 0.44(4) 0.00(3) -0.02(3) 0.05(2) C24D 0.026(13) 0.056(14) 0.116(15) -0.008(12) 0.006(11) -0.011(11) N25 0.011(8) 0.028(8) 0.055(9) -0.007(7) 0.002(8) 0.000(7) C25A 0.008(9) 0.035(11) 0.041(11) 0.005(9) 0.002(9) -0.004(9) C25' 0.020(11) 0.040(13) 0.063(14) 0.007(12) 0.009(10) -0.014(10) O25 0.094(11) 0.061(10) 0.084(10) 0.021(8) 0.044(9) 0.028(8) C25B 0.039(11) 0.058(13) 0.046(12) 0.003(10) -0.004(9) -0.012(11) C25G 0.070(16) 0.048(16) 0.108(19) 0.000(14) 0.006(14) -0.010(13) C25D 0.115(17) 0.046(14) 0.055(16) 0.003(12) -0.008(14) 0.029(14) C25E 0.103(19) 0.09(2) 0.058(15) -0.004(13) -0.005(14) -0.005(18) C25F 0.056(12) 0.023(12) 0.062(15) 0.003(10) -0.001(11) 0.006(10) N26 0.032(9) 0.023(9) 0.054(10) 0.006(8) 0.011(8) -0.007(8) C26A 0.028(11) 0.020(12) 0.058(12) 0.005(10) 0.002(9) 0.012(10) C26' 0.005(10) 0.016(9) 0.026(10) -0.003(8) 0.004(8) -0.003(8) O26 0.012(7) 0.038(7) 0.056(7) -0.015(5) 0.005(6) -0.004(6) C26B 0.018(9) 0.039(12) 0.055(12) -0.011(10) -0.009(9) -0.013(9) C26G 0.028(11) 0.051(13) 0.054(13) 0.008(11) -0.009(10) -0.011(10) C26D 0.078(19) 0.083(19) 0.15(2) 0.026(16) -0.024(17) 0.021(15) C26E 0.105(16) 0.075(15) 0.074(17) 0.016(14) 0.018(14) 0.036(13) N27 0.011(8) 0.032(8) 0.033(8) -0.011(7) 0.011(7) 0.000(7) C27A 0.040(11) 0.024(11) 0.024(10) 0.004(9) -0.002(9) 0.006(9) C27' 0.012(12) 0.037(12) 0.044(12) -0.011(9) 0.003(10) -0.008(11) O27 0.025(8) 0.049(8) 0.108(10) 0.015(7) -0.017(7) 0.000(7) C27B 0.024(10) 0.047(11) 0.042(11) -0.007(10) 0.008(9) 0.009(9) C27G 0.052(14) 0.076(15) 0.032(13) 0.002(12) 0.005(12) 0.019(13) C27D 0.062(16) 0.090(17) 0.051(14) -0.015(13) 0.011(12) 0.014(13) C27E 0.054(16) 0.108(19) 0.08(2) -0.013(16) 0.006(15) -0.013(16) C27F 0.13(2) 0.08(2) 0.086(19) -0.057(15) 0.008(19) 0.001(19) C27Z 0.12(3) 0.14(3) 0.12(2) -0.02(2) -0.01(2) 0.05(2) C27H 0.09(2) 0.12(2) 0.091(18) -0.066(16) -0.016(15) 0.026(18) N28 0.016(8) 0.018(9) 0.071(10) 0.015(8) -0.006(7) 0.008(7) C28A 0.044(14) 0.050(15) 0.061(14) 0.001(13) -0.012(11) 0.008(12) C28' 0.10(2) 0.042(18) 0.11(2) 0.006(17) 0.007(17) 0.012(16) O28 0.112(14) 0.103(16) 0.23(2) -0.050(14) 0.056(13) 0.025(13) C28B 0.033(14) 0.048(14) 0.097(16) 0.029(13) 0.022(13) 0.010(12) C28G 0.115(19) 0.09(2) 0.15(2) 0.007(18) 0.046(17) 0.000(16) C28D 0.077(16) 0.10(2) 0.17(2) 0.018(17) 0.011(16) 0.020(15) O2M 0.213(19) 0.057(12) 0.113(14) -0.031(11) -0.042(14) 0.013(12) C2M 0.25(3) 0.12(2) 0.15(2) -0.01(2) -0.04(2) -0.02(2) O1W 0.110(14) 0.30(2) 0.188(17) 0.075(16) 0.055(12) 0.079(15) O2W 0.120(11) 0.090(11) 0.094(12) -0.007(9) 0.013(9) -0.043(10) O3W 0.047(19) 0.16(3) 0.08(2) 0.06(2) -0.009(16) -0.01(2) O3Wa 0.094(19) 0.19(3) 0.18(3) -0.03(2) 0.089(18) 0.040(18) _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 C11 C14 1.48(3) . ? C12 C14 1.51(3) . ? C13 C14 1.53(3) . ? C14 O10' 1.40(3) . ? O10 C10' 1.26(2) . ? C10' N11 1.29(2) . ? C10' O10' 1.32(2) . ? N11 C11A 1.393(18) . ? C11A C11' 1.514(19) . ? C11A C11B 1.56(2) . ? C11' O11 1.216(15) . ? C11' N12 1.318(16) . ? C11B C11G 1.47(2) . ? C11G C11E 1.46(2) . ? C11G C11D 1.52(3) . ? N12 C12A 1.424(16) . ? C12A C12' 1.507(19) . ? C12A C12B 1.53(2) . ? C12' O12 1.233(17) . ? C12' N13 1.309(18) . ? C12B C12G 1.50(2) . ? C12G C12H 1.35(2) . ? C12G C12D 1.36(2) . ? C12D C12E 1.35(2) . ? C12E C12F 1.32(2) . ? C12F C12Z 1.39(3) . ? C12Z C12H 1.35(2) . ? N13 C13A 1.442(19) . ? C13A C13B 1.50(3) . ? C13A C13' 1.59(2) . ? C13' O13 1.19(2) . ? C13' N14 1.28(2) . ? C13B C13D 1.44(3) . ? C13B C13G 1.46(3) . ? N14 C14D 1.48(3) . ? N14 C14A 1.57(3) . ? C14A C14' 1.52(3) . ? C14A C14B 1.53(4) . ? C14' O14 1.19(2) . ? C14' N15 1.38(2) . ? C14B C14G 1.40(4) . ? C14G C14D 1.56(4) . ? N15 C15A 1.47(2) . ? C15A C15' 1.50(2) . ? C15A C15B 1.54(2) . ? C15A C15F 1.55(3) . ? C15' O15 1.20(2) . ? C15' N16 1.36(2) . ? C15B C15G 1.44(3) . ? C15G C15D 1.51(3) . ? C15D C15E 1.51(3) . ? C15E C15F 1.53(3) . ? N16 C16A 1.439(17) . ? C16A C16' 1.489(19) . ? C16A C16B 1.52(2) . ? C16' O16 1.239(16) . ? C16' N17 1.291(17) . ? C16B C16G 1.53(3) . ? C16G C16E 1.43(3) . ? C16G C16D 1.45(3) . ? N17 C17A 1.431(19) . ? C17A C17B 1.50(2) . ? C17A C17' 1.56(2) . ? C17' O17 1.199(17) . ? C17' N18 1.336(19) . ? C17B C17G 1.48(2) . ? C17G C17D 1.36(2) . ? C17G C17H 1.40(2) . ? C17D C17E 1.37(2) . ? C17E C17F 1.36(2) . ? C17H C17Z 1.36(2) . ? C17F C17Z 1.37(2) . ? N18 C18A 1.44(2) . ? C18A C18' 1.47(3) . ? C18A C18B 1.51(2) . ? C18' O18 1.21(2) . ? C18' O1M 1.29(2) . ? C18B C18D 1.49(2) . ? C18B C18G 1.51(2) . ? O1M C1M 1.45(2) . ? C21 C24 1.44(3) . ? C22 C24 1.43(3) . ? C23 C24 1.51(3) . ? C24 O20' 1.42(3) . ? O20 C20' 1.18(3) . ? C20' N21 1.30(3) . ? C20' O20' 1.33(2) . ? N21 C21A 1.38(2) . ? C21A C21B 1.54(2) . ? C21A C21' 1.52(2) . ? C21' O21 1.242(17) . ? C21' N22 1.308(18) . ? C21B C21G 1.53(3) . ? C21G C21E 1.41(3) . ? C21G C21D 1.41(3) . ? N22 C22A 1.450(17) . ? C22A C22' 1.501(19) . ? C22A C22B 1.535(19) . ? C22' O22 1.240(16) . ? C22' N23 1.320(16) . ? C22B C22G 1.48(2) . ? C22G C22D 1.37(2) . ? C22G C22H 1.40(2) . ? C22D C22E 1.37(2) . ? C22E C22F 1.41(3) . ? C22F C22Z 1.32(3) . ? C22Z C22H 1.38(2) . ? N23 C23A 1.426(17) . ? C23A C23B 1.50(2) . ? C23A C23' 1.54(2) . ? C23' O23 1.195(16) . ? C23' N24 1.352(18) . ? C23B C23G 1.49(2) . ? C23B C23D 1.59(2) . ? N24 C24D 1.507(19) . ? N24 C24A 1.505(19) . ? C24A C24' 1.51(2) . ? C24A C24B 1.54(2) . ? C24' O24 1.205(18) . ? C24' N25 1.350(19) . ? C24B C24G 1.43(3) . ? C24G C24D 1.47(3) . ? N25 C25A 1.447(17) . ? C25A C25F 1.49(2) . ? C25A C25B 1.550(19) . ? C25A C25' 1.59(2) . ? C25' O25 1.221(18) . ? C25' N26 1.324(19) . ? C25B C25G 1.54(2) . ? C25G C25D 1.48(2) . ? C25D C25E 1.48(3) . ? C25E C25F 1.49(2) . ? N26 C26A 1.475(18) . ? C26A C26B 1.50(2) . ? C26A C26' 1.512(19) . ? C26' O26 1.262(15) . ? C26' N27 1.299(16) . ? C26B C26G 1.55(2) . ? C26G C26E 1.49(2) . ? C26G C26D 1.51(2) . ? N27 C27A 1.415(16) . ? C27A C27B 1.475(18) . ? C27A C27' 1.53(2) . ? C27' O27 1.244(18) . ? C27' N28 1.310(19) . ? C27B C27G 1.47(2) . ? C27G C27D 1.38(2) . ? C27G C27H 1.38(3) . ? C27D C27E 1.43(3) . ? C27E C27F 1.33(3) . ? C27F C27Z 1.33(3) . ? C27Z C27H 1.45(3) . ? N28 C28A 1.45(2) . ? C28A C28B 1.47(2) . ? C28A C28' 1.51(3) . ? C28' O28 1.20(2) . ? C28' O2M 1.30(2) . ? C28B C28G 1.48(2) . ? C28B C28D 1.55(2) . ? O2M C2M 1.46(3) . ? 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 O10' C14 C12 111.1(19) . . ? O10' C14 C11 109(2) . . ? C12 C14 C11 109(2) . . ? O10' C14 C13 112.4(19) . . ? C12 C14 C13 107(2) . . ? C11 C14 C13 107(2) . . ? O10 C10' N11 124.8(19) . . ? O10 C10' O10' 121.9(19) . . ? N11 C10' O10' 113.2(19) . . ? C10' O10' C14 125.5(16) . . ? C10' N11 C11A 126.6(16) . . ? N11 C11A C11' 111.4(14) . . ? N11 C11A C11B 113.9(14) . . ? C11' C11A C11B 109.5(13) . . ? O11 C11' N12 125.9(14) . . ? O11 C11' C11A 116.6(14) . . ? N12 C11' C11A 117.5(14) . . ? C11G C11B C11A 116.8(15) . . ? C11E C11G C11B 115.2(19) . . ? C11E C11G C11D 107.6(19) . . ? C11B C11G C11D 113.0(17) . . ? C11' N12 C12A 125.3(13) . . ? N12 C12A C12' 112.7(13) . . ? N12 C12A C12B 113.7(12) . . ? C12' C12A C12B 111.5(12) . . ? O12 C12' N13 121.4(15) . . ? O12 C12' C12A 120.3(15) . . ? N13 C12' C12A 117.6(15) . . ? C12G C12B C12A 114.1(13) . . ? C12H C12G C12D 119.2(16) . . ? C12H C12G C12B 122.6(16) . . ? C12D C12G C12B 118.2(17) . . ? C12E C12D C12G 117.6(17) . . ? C12F C12E C12D 126(2) . . ? C12E C12F C12Z 116(2) . . ? C12H C12Z C12F 120.5(19) . . ? C12G C12H C12Z 121.1(16) . . ? C12' N13 C13A 126.3(14) . . ? N13 C13A C13B 116.5(17) . . ? N13 C13A C13' 104.8(14) . . ? C13B C13A C13' 107.5(17) . . ? O13 C13' N14 125(2) . . ? O13 C13' C13A 119(2) . . ? N14 C13' C13A 116(2) . . ? C13D C13B C13A 113(2) . . ? C13D C13B C13G 107(2) . . ? C13A C13B C13G 110(2) . . ? C13' N14 C14D 134(2) . . ? C13' N14 C14A 114(2) . . ? C14D N14 C14A 111(2) . . ? C14' C14A C14B 106(2) . . ? C14' C14A N14 109(2) . . ? C14B C14A N14 104(2) . . ? O14 C14' N15 126(2) . . ? O14 C14' C14A 124(2) . . ? N15 C14' C14A 109(2) . . ? C14G C14B C14A 106(3) . . ? C14B C14G C14D 114(3) . . ? N14 C14D C14G 100(2) . . ? C14' N15 C15A 123.7(18) . . ? N15 C15A C15' 114.7(18) . . ? N15 C15A C15B 104.7(16) . . ? C15' C15A C15B 109.1(17) . . ? N15 C15A C15F 111.2(17) . . ? C15' C15A C15F 109.3(18) . . ? C15B C15A C15F 107.4(17) . . ? O15 C15' N16 121(2) . . ? O15 C15' C15A 121(2) . . ? N16 C15' C15A 118(2) . . ? C15G C15B C15A 115.8(18) . . ? C15B C15G C15D 112(2) . . ? C15G C15D C15E 113(2) . . ? C15D C15E C15F 111(2) . . ? C15E C15F C15A 112.7(19) . . ? C15' N16 C16A 121.9(15) . . ? N16 C16A C16' 110.9(12) . . ? N16 C16A C16B 108.1(13) . . ? C16' C16A C16B 108.6(14) . . ? O16 C16' N17 121.1(15) . . ? O16 C16' C16A 122.4(15) . . ? N17 C16' C16A 116.4(14) . . ? C16G C16B C16A 112.1(19) . . ? C16E C16G C16D 108(3) . . ? C16E C16G C16B 108(3) . . ? C16D C16G C16B 115(3) . . ? C16' N17 C17A 127.4(14) . . ? N17 C17A C17B 110.2(14) . . ? N17 C17A C17' 109.5(14) . . ? C17B C17A C17' 109.8(14) . . ? O17 C17' N18 125.8(16) . . ? O17 C17' C17A 119.7(16) . . ? N18 C17' C17A 114.5(15) . . ? C17G C17B C17A 120.9(15) . . ? C17D C17G C17H 115.9(15) . . ? C17D C17G C17B 124.1(16) . . ? C17H C17G C17B 119.9(15) . . ? C17G C17D C17E 121.9(17) . . ? C17F C17E C17D 120.6(19) . . ? C17Z C17H C17G 122.8(17) . . ? C17E C17F C17Z 119.4(19) . . ? C17H C17Z C17F 119.3(19) . . ? C17' N18 C18A 121.3(14) . . ? N18 C18A C18' 112.5(16) . . ? N18 C18A C18B 112.4(15) . . ? C18' C18A C18B 111.0(18) . . ? O18 C18' O1M 119(2) . . ? O18 C18' C18A 126(3) . . ? O1M C18' C18A 116(2) . . ? C18D C18B C18G 110.2(18) . . ? C18D C18B C18A 114.0(17) . . ? C18G C18B C18A 111.6(16) . . ? C18' O1M C1M 120.1(18) . . ? O20' C24 C22 113(2) . . ? O20' C24 C21 110(2) . . ? C22 C24 C21 118(3) . . ? O20' C24 C23 106(3) . . ? C22 C24 C23 107(3) . . ? C21 C24 C23 100(2) . . ? O20 C20' N21 121(3) . . ? O20 C20' O20' 128(3) . . ? N21 C20' O20' 111(3) . . ? C20' O20' C24 122(2) . . ? C20' N21 C21A 126(2) . . ? N21 C21A C21B 112.8(16) . . ? N21 C21A C21' 111.7(17) . . ? C21B C21A C21' 108.2(14) . . ? O21 C21' N22 123.4(15) . . ? O21 C21' C21A 119.1(16) . . ? N22 C21' C21A 117.4(15) . . ? C21G C21B C21A 115.7(19) . . ? C21E C21G C21D 105(3) . . ? C21E C21G C21B 111(2) . . ? C21D C21G C21B 110(2) . . ? C21' N22 C22A 124.2(13) . . ? N22 C22A C22' 111.1(11) . . ? N22 C22A C22B 110.9(12) . . ? C22' C22A C22B 109.6(12) . . ? O22 C22' N23 120.2(14) . . ? O22 C22' C22A 122.1(14) . . ? N23 C22' C22A 117.4(14) . . ? C22G C22B C22A 113.9(14) . . ? C22D C22G C22H 116.0(16) . . ? C22D C22G C22B 122.2(17) . . ? C22H C22G C22B 121.7(16) . . ? C22E C22D C22G 123.7(18) . . ? C22D C22E C22F 117(2) . . ? C22Z C22F C22E 122(2) . . ? C22F C22Z C22H 119.9(19) . . ? C22Z C22H C22G 121.8(17) . . ? C22' N23 C23A 128.3(14) . . ? N23 C23A C23B 114.5(13) . . ? N23 C23A C23' 105.6(12) . . ? C23B C23A C23' 110.1(13) . . ? O23 C23' N24 122.8(15) . . ? O23 C23' C23A 119.9(15) . . ? N24 C23' C23A 116.8(14) . . ? C23G C23B C23A 113.6(15) . . ? C23G C23B C23D 107.8(15) . . ? C23A C23B C23D 111.9(15) . . ? C23' N24 C24D 131.5(14) . . ? C23' N24 C24A 117.3(13) . . ? C24D N24 C24A 109.6(14) . . ? C24' C24A N24 108.9(14) . . ? C24' C24A C24B 112.0(16) . . ? N24 C24A C24B 103.3(14) . . ? O24 C24' N25 124.1(16) . . ? O24 C24' C24A 120.8(16) . . ? N25 C24' C24A 114.9(17) . . ? C24G C24B C24A 108.0(19) . . ? C24B C24G C24D 110(2) . . ? C24G C24D N24 103.5(17) . . ? C24' N25 C25A 124.4(13) . . ? N25 C25A C25F 116.1(12) . . ? N25 C25A C25B 108.0(12) . . ? C25F C25A C25B 109.0(13) . . ? N25 C25A C25' 109.4(13) . . ? C25F C25A C25' 108.7(14) . . ? C25B C25A C25' 105.1(12) . . ? O25 C25' N26 120.9(17) . . ? O25 C25' C25A 117.6(17) . . ? N26 C25' C25A 121.4(16) . . ? C25G C25B C25A 109.8(14) . . ? C25D C25G C25B 113.4(17) . . ? C25G C25D C25E 110.4(18) . . ? C25D C25E C25F 111.4(18) . . ? C25E C25F C25A 111.9(15) . . ? C25' N26 C26A 121.8(14) . . ? N26 C26A C26B 107.7(13) . . ? N26 C26A C26' 111.0(12) . . ? C26B C26A C26' 110.6(13) . . ? O26 C26' N27 122.6(13) . . ? O26 C26' C26A 118.5(13) . . ? N27 C26' C26A 119.0(13) . . ? C26A C26B C26G 115.5(14) . . ? C26E C26G C26D 109.3(16) . . ? C26E C26G C26B 111.2(15) . . ? C26D C26G C26B 110.4(15) . . ? C26' N27 C27A 126.1(13) . . ? N27 C27A C27B 114.3(13) . . ? N27 C27A C27' 111.2(12) . . ? C27B C27A C27' 110.1(13) . . ? O27 C27' N28 123.5(15) . . ? O27 C27' C27A 119.1(16) . . ? N28 C27' C27A 117.3(16) . . ? C27G C27B C27A 115.4(14) . . ? C27D C27G C27H 121(2) . . ? C27D C27G C27B 120.2(19) . . ? C27H C27G C27B 119.2(19) . . ? C27G C27D C27E 121(2) . . ? C27F C27E C27D 118(2) . . ? C27E C27F C27Z 122(3) . . ? C27F C27Z C27H 122(3) . . ? C27G C27H C27Z 116(2) . . ? C27' N28 C28A 125.7(14) . . ? N28 C28A C28B 114.6(16) . . ? N28 C28A C28' 108.8(16) . . ? C28B C28A C28' 112.4(18) . . ? O28 C28' O2M 122(3) . . ? O28 C28' C28A 127(3) . . ? O2M C28' C28A 111(2) . . ? C28A C28B C28G 110.3(18) . . ? C28A C28B C28D 112.0(17) . . ? C28G C28B C28D 110.9(18) . . ? C28' O2M C2M 113(2) . . ? 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 O10 C10' O10' C14 -6(3) . . . . ? N11 C10' O10' C14 175.8(18) . . . . ? C12 C14 O10' C10' -62(3) . . . . ? C11 C14 O10' C10' 176.9(18) . . . . ? C13 C14 O10' C10' 58(3) . . . . ? O10 C10' N11 C11A -8(3) . . . . ? O10' C10' N11 C11A 170.5(15) . . . . ? C10' N11 C11A C11' -122.4(18) . . . . ? C10' N11 C11A C11B 113.1(19) . . . . ? N11 C11A C11' O11 -47.8(19) . . . . ? C11B C11A C11' O11 79.1(18) . . . . ? N11 C11A C11' N12 129.4(15) . . . . ? C11B C11A C11' N12 -103.6(16) . . . . ? N11 C11A C11B C11G -66(2) . . . . ? C11' C11A C11B C11G 168.9(15) . . . . ? C11A C11B C11G C11E -76(2) . . . . ? C11A C11B C11G C11D 160.2(18) . . . . ? O11 C11' N12 C12A 9(2) . . . . ? C11A C11' N12 C12A -168.0(13) . . . . ? C11' N12 C12A C12' -129.0(15) . . . . ? C11' N12 C12A C12B 102.9(16) . . . . ? N12 C12A C12' O12 -41(2) . . . . ? C12B C12A C12' O12 88.5(18) . . . . ? N12 C12A C12' N13 148.9(13) . . . . ? C12B C12A C12' N13 -81.9(17) . . . . ? N12 C12A C12B C12G -70.8(18) . . . . ? C12' C12A C12B C12G 160.5(14) . . . . ? C12A C12B C12G C12H 76.8(19) . . . . ? C12A C12B C12G C12D -104.1(16) . . . . ? C12H C12G C12D C12E -4(2) . . . . ? C12B C12G C12D C12E 177.4(15) . . . . ? C12G C12D C12E C12F 5(3) . . . . ? C12D C12E C12F C12Z -3(3) . . . . ? C12E C12F C12Z C12H -1(3) . . . . ? C12D C12G C12H C12Z 0(2) . . . . ? C12B C12G C12H C12Z 178.9(15) . . . . ? C12F C12Z C12H C12G 2(3) . . . . ? O12 C12' N13 C13A -6(2) . . . . ? C12A C12' N13 C13A 164.2(15) . . . . ? C12' N13 C13A C13B 118.5(19) . . . . ? C12' N13 C13A C13' -122.9(18) . . . . ? N13 C13A C13' O13 -72(2) . . . . ? C13B C13A C13' O13 53(2) . . . . ? N13 C13A C13' N14 101(2) . . . . ? C13B C13A C13' N14 -134(2) . . . . ? N13 C13A C13B C13D -173(2) . . . . ? C13' C13A C13B C13D 70(3) . . . . ? N13 C13A C13B C13G -54(3) . . . . ? C13' C13A C13B C13G -171(2) . . . . ? O13 C13' N14 C14D 176(3) . . . . ? C13A C13' N14 C14D 3(4) . . . . ? O13 C13' N14 C14A 8(3) . . . . ? C13A C13' N14 C14A -163.9(18) . . . . ? C13' N14 C14A C14' 59(3) . . . . ? C14D N14 C14A C14' -111(2) . . . . ? C13' N14 C14A C14B 171(2) . . . . ? C14D N14 C14A C14B 1(3) . . . . ? C14B C14A C14' O14 -72(3) . . . . ? N14 C14A C14' O14 39(3) . . . . ? C14B C14A C14' N15 110(2) . . . . ? N14 C14A C14' N15 -138.7(18) . . . . ? C14' C14A C14B C14G 127(3) . . . . ? N14 C14A C14B C14G 13(4) . . . . ? C14A C14B C14G C14D -23(4) . . . . ? C13' N14 C14D C14G 180(3) . . . . ? C14A N14 C14D C14G -13(3) . . . . ? C14B C14G C14D N14 23(4) . . . . ? O14 C14' N15 C15A -1(3) . . . . ? C14A C14' N15 C15A 176.6(18) . . . . ? C14' N15 C15A C15' -70(2) . . . . ? C14' N15 C15A C15B 170.3(16) . . . . ? C14' N15 C15A C15F 55(2) . . . . ? N15 C15A C15' O15 174(2) . . . . ? C15B C15A C15' O15 -69(3) . . . . ? C15F C15A C15' O15 48(3) . . . . ? N15 C15A C15' N16 -10(3) . . . . ? C15B C15A C15' N16 107(2) . . . . ? C15F C15A C15' N16 -135.7(18) . . . . ? N15 C15A C15B C15G -65(2) . . . . ? C15' C15A C15B C15G 172(2) . . . . ? C15F C15A C15B C15G 54(3) . . . . ? C15A C15B C15G C15D -54(3) . . . . ? C15B C15G C15D C15E 53(3) . . . . ? C15G C15D C15E C15F -53(3) . . . . ? C15D C15E C15F C15A 55(3) . . . . ? N15 C15A C15F C15E 61(2) . . . . ? C15' C15A C15F C15E -171(2) . . . . ? C15B C15A C15F C15E -53(2) . . . . ? O15 C15' N16 C16A 6(3) . . . . ? C15A C15' N16 C16A -170.0(15) . . . . ? C15' N16 C16A C16' -93.0(18) . . . . ? C15' N16 C16A C16B 148.0(17) . . . . ? N16 C16A C16' O16 -50(2) . . . . ? C16B C16A C16' O16 68.4(19) . . . . ? N16 C16A C16' N17 125.2(15) . . . . ? C16B C16A C16' N17 -116.2(16) . . . . ? N16 C16A C16B C16G -61(2) . . . . ? C16' C16A C16B C16G 178.8(17) . . . . ? C16A C16B C16G C16E 175(2) . . . . ? C16A C16B C16G C16D -64(3) . . . . ? O16 C16' N17 C17A -1(3) . . . . ? C16A C16' N17 C17A -176.7(13) . . . . ? C16' N17 C17A C17B 150.6(15) . . . . ? C16' N17 C17A C17' -88.6(19) . . . . ? N17 C17A C17' O17 -58(2) . . . . ? C17B C17A C17' O17 63(2) . . . . ? N17 C17A C17' N18 122.6(16) . . . . ? C17B C17A C17' N18 -116.3(16) . . . . ? N17 C17A C17B C17G -174.6(13) . . . . ? C17' C17A C17B C17G 64.7(19) . . . . ? C17A C17B C17G C17D -144.8(15) . . . . ? C17A C17B C17G C17H 40(2) . . . . ? C17H C17G C17D C17E 1(2) . . . . ? C17B C17G C17D C17E -174.7(16) . . . . ? C17G C17D C17E C17F -4(3) . . . . ? C17D C17G C17H C17Z 1(3) . . . . ? C17B C17G C17H C17Z 176.9(18) . . . . ? C17D C17E C17F C17Z 4(3) . . . . ? C17G C17H C17Z C17F 0(3) . . . . ? C17E C17F C17Z C17H -2(3) . . . . ? O17 C17' N18 C18A 4(3) . . . . ? C17A C17' N18 C18A -176.8(15) . . . . ? C17' N18 C18A C18' -127.6(17) . . . . ? C17' N18 C18A C18B 106.2(18) . . . . ? N18 C18A C18' O18 -178.7(19) . . . . ? C18B C18A C18' O18 -52(3) . . . . ? N18 C18A C18' O1M 6(2) . . . . ? C18B C18A C18' O1M 132.5(17) . . . . ? N18 C18A C18B C18D -58.2(19) . . . . ? C18' C18A C18B C18D 174.9(16) . . . . ? N18 C18A C18B C18G 67(2) . . . . ? C18' C18A C18B C18G -60(2) . . . . ? O18 C18' O1M C1M 4(3) . . . . ? C18A C18' O1M C1M 179.7(15) . . . . ? O20 C20' O20' C24 -6(4) . . . . ? N21 C20' O20' C24 170.0(19) . . . . ? C22 C24 O20' C20' -67(3) . . . . ? C21 C24 O20' C20' 68(3) . . . . ? C23 C24 O20' C20' 175(2) . . . . ? O20 C20' N21 C21A -9(4) . . . . ? O20' C20' N21 C21A 173.9(18) . . . . ? C20' N21 C21A C21B 114(2) . . . . ? C20' N21 C21A C21' -124(2) . . . . ? N21 C21A C21' O21 -34(2) . . . . ? C21B C21A C21' O21 91(2) . . . . ? N21 C21A C21' N22 148.4(15) . . . . ? C21B C21A C21' N22 -86.9(18) . . . . ? N21 C21A C21B C21G -67(2) . . . . ? C21' C21A C21B C21G 168.9(19) . . . . ? C21A C21B C21G C21E -74(3) . . . . ? C21A C21B C21G C21D 170(2) . . . . ? O21 C21' N22 C22A 9(2) . . . . ? C21A C21' N22 C22A -173.3(13) . . . . ? C21' N22 C22A C22' -132.1(14) . . . . ? C21' N22 C22A C22B 105.8(15) . . . . ? N22 C22A C22' O22 -42(2) . . . . ? C22B C22A C22' O22 81.1(18) . . . . ? N22 C22A C22' N23 143.7(14) . . . . ? C22B C22A C22' N23 -93.5(16) . . . . ? N22 C22A C22B C22G -65.5(17) . . . . ? C22' C22A C22B C22G 171.5(13) . . . . ? C22A C22B C22G C22D 78(2) . . . . ? C22A C22B C22G C22H -98.9(19) . . . . ? C22H C22G C22D C22E -3(3) . . . . ? C22B C22G C22D C22E 179.9(17) . . . . ? C22G C22D C22E C22F 2(3) . . . . ? C22D C22E C22F C22Z -2(3) . . . . ? C22E C22F C22Z C22H 3(3) . . . . ? C22F C22Z C22H C22G -4(3) . . . . ? C22D C22G C22H C22Z 4(2) . . . . ? C22B C22G C22H C22Z -178.9(16) . . . . ? O22 C22' N23 C23A -6(2) . . . . ? C22A C22' N23 C23A 169.1(14) . . . . ? C22' N23 C23A C23B 123.1(17) . . . . ? C22' N23 C23A C23' -115.6(16) . . . . ? N23 C23A C23' O23 -75.4(18) . . . . ? C23B C23A C23' O23 48.7(19) . . . . ? N23 C23A C23' N24 97.4(15) . . . . ? C23B C23A C23' N24 -138.5(14) . . . . ? N23 C23A C23B C23G -179.8(15) . . . . ? C23' C23A C23B C23G 61.4(19) . . . . ? N23 C23A C23B C23D -57.6(18) . . . . ? C23' C23A C23B C23D -176.4(14) . . . . ? O23 C23' N24 C24D 175.5(16) . . . . ? C23A C23' N24 C24D 3(2) . . . . ? O23 C23' N24 C24A 12(2) . . . . ? C23A C23' N24 C24A -160.9(13) . . . . ? C23' N24 C24A C24' 55.6(19) . . . . ? C24D N24 C24A C24' -111.7(16) . . . . ? C23' N24 C24A C24B 174.7(15) . . . . ? C24D N24 C24A C24B 7.5(19) . . . . ? N24 C24A C24' O24 37(2) . . . . ? C24B C24A C24' O24 -76(2) . . . . ? N24 C24A C24' N25 -137.8(14) . . . . ? C24B C24A C24' N25 108.6(17) . . . . ? C24' C24A C24B C24G 125(2) . . . . ? N24 C24A C24B C24G 8(3) . . . . ? C24A C24B C24G C24D -22(3) . . . . ? C24B C24G C24D N24 25(3) . . . . ? C23' N24 C24D C24G 175(2) . . . . ? C24A N24 C24D C24G -20(2) . . . . ? O24 C24' N25 C25A 6(3) . . . . ? C24A C24' N25 C25A -178.6(14) . . . . ? C24' N25 C25A C25F 47(2) . . . . ? C24' N25 C25A C25B 169.7(14) . . . . ? C24' N25 C25A C25' -76.5(17) . . . . ? N25 C25A C25' O25 173.6(14) . . . . ? C25F C25A C25' O25 45.8(19) . . . . ? C25B C25A C25' O25 -70.8(19) . . . . ? N25 C25A C25' N26 -8.3(19) . . . . ? C25F C25A C25' N26 -136.0(16) . . . . ? C25B C25A C25' N26 107.4(16) . . . . ? N25 C25A C25B C25G -73.7(17) . . . . ? C25F C25A C25B C25G 53.3(18) . . . . ? C25' C25A C25B C25G 169.7(15) . . . . ? C25A C25B C25G C25D -53(2) . . . . ? C25B C25G C25D C25E 54(2) . . . . ? C25G C25D C25E C25F -57(2) . . . . ? C25D C25E C25F C25A 60(2) . . . . ? N25 C25A C25F C25E 64(2) . . . . ? C25B C25A C25F C25E -57.9(19) . . . . ? C25' C25A C25F C25E -171.9(16) . . . . ? O25 C25' N26 C26A -1(2) . . . . ? C25A C25' N26 C26A -179.1(13) . . . . ? C25' N26 C26A C26B 163.5(14) . . . . ? C25' N26 C26A C26' -75.3(18) . . . . ? N26 C26A C26' O26 -61.6(17) . . . . ? C26B C26A C26' O26 57.9(18) . . . . ? N26 C26A C26' N27 119.2(15) . . . . ? C26B C26A C26' N27 -121.3(15) . . . . ? N26 C26A C26B C26G 170.9(12) . . . . ? C26' C26A C26B C26G 49.5(18) . . . . ? C26A C26B C26G C26E -174.6(14) . . . . ? C26A C26B C26G C26D 64(2) . . . . ? O26 C26' N27 C27A -8(2) . . . . ? C26A C26' N27 C27A 171.6(13) . . . . ? C26' N27 C27A C27B 156.0(14) . . . . ? C26' N27 C27A C27' -78.6(18) . . . . ? N27 C27A C27' O27 -57.8(19) . . . . ? C27B C27A C27' O27 69.9(19) . . . . ? N27 C27A C27' N28 117.9(16) . . . . ? C27B C27A C27' N28 -114.4(16) . . . . ? N27 C27A C27B C27G 179.6(14) . . . . ? C27' C27A C27B C27G 53.6(19) . . . . ? C27A C27B C27G C27D 61(2) . . . . ? C27A C27B C27G C27H -121.3(19) . . . . ? C27H C27G C27D C27E 1(3) . . . . ? C27B C27G C27D C27E 179.1(17) . . . . ? C27G C27D C27E C27F -2(3) . . . . ? C27D C27E C27F C27Z 4(4) . . . . ? C27E C27F C27Z C27H -5(4) . . . . ? C27D C27G C27H C27Z -1(3) . . . . ? C27B C27G C27H C27Z -179.4(18) . . . . ? C27F C27Z C27H C27G 3(4) . . . . ? O27 C27' N28 C28A 1(3) . . . . ? C27A C27' N28 C28A -174.9(15) . . . . ? C27' N28 C28A C28B 141.3(18) . . . . ? C27' N28 C28A C28' -92(2) . . . . ? N28 C28A C28' O28 114(3) . . . . ? C28B C28A C28' O28 -118(3) . . . . ? N28 C28A C28' O2M -64(2) . . . . ? C28B C28A C28' O2M 64(2) . . . . ? N28 C28A C28B C28G -59(2) . . . . ? C28' C28A C28B C28G 176.2(19) . . . . ? N28 C28A C28B C28D 177.0(17) . . . . ? C28' C28A C28B C28D 52(2) . . . . ? O28 C28' O2M C2M 0(3) . . . . ? C28A C28' O2M C2M 177.8(17) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 20.82 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.294 _refine_diff_density_min -0.254 _refine_diff_density_rms 0.066 data_DPLP8 _database_code_depnum_ccdc_archive 'CCDC 821276' #TrackingRef 'DPLP8.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; t-Butyloxycarbonyl-leucyl-phenylalanyl-valyl-D- prolyl-prolyl-leucyl-phenylalanyl-valyl-methyl ester ; _chemical_name_common Boc-Leu-Phe-Val-D-Pro-Pro-Leu-Phe-Val-OMe _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H84 N8 O11.50' _chemical_formula_weight 1053.31 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0000 '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 0.0311 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0000 '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) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 14.4028(8) _cell_length_b 18.9623(11) _cell_length_c 25.4903(17) _cell_angle_alpha 90.00 _cell_angle_beta 105.674(4) _cell_angle_gamma 90.00 _cell_volume 6702.8(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plates _exptl_crystal_colour 'color less' _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.044 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2272 _exptl_absorpt_coefficient_mu 0.595 _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 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; BRUKER AXS SMART APEXII ULTRA CCD with Cu source ; _diffrn_measurement_method 'omega and phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33680 _diffrn_reflns_av_R_equivalents 0.0638 _diffrn_reflns_av_sigmaI/netI 0.0713 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 3.60 _diffrn_reflns_theta_max 71.83 _reflns_number_total 12699 _reflns_number_gt 6142 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXD-97 (Schneider and Sheldrick, 2002)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.1000P)^2^+6.0000P] 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 'riding over the heavy atom' _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00166(16) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 10(10) _refine_ls_number_reflns 12699 _refine_ls_number_parameters 1349 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.1599 _refine_ls_R_factor_gt 0.0959 _refine_ls_wR_factor_ref 0.2737 _refine_ls_wR_factor_gt 0.2251 _refine_ls_goodness_of_fit_ref 0.925 _refine_ls_restrained_S_all 0.925 _refine_ls_shift/su_max 1.183 _refine_ls_shift/su_mean 0.148 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C11 C 0.0383(9) 0.6734(7) 0.5374(5) 0.121(4) Uani 1 1 d . . . C12 C 0.0077(14) 0.6086(10) 0.5025(7) 0.205(9) Uani 1 1 d . . . H12A H 0.0610 0.5916 0.4902 0.308 Uiso 1 1 calc R . . H12B H -0.0449 0.6204 0.4716 0.308 Uiso 1 1 calc R . . H12C H -0.0124 0.5726 0.5235 0.308 Uiso 1 1 calc R . . C13 C -0.0439(10) 0.7000(9) 0.5565(6) 0.160(6) Uani 1 1 d . . . H13A H -0.0673 0.6630 0.5753 0.239 Uiso 1 1 calc R . . H13B H -0.0947 0.7152 0.5258 0.239 Uiso 1 1 calc R . . H13C H -0.0229 0.7390 0.5809 0.239 Uiso 1 1 calc R . . C14 C 0.0801(11) 0.7299(9) 0.5086(7) 0.162(5) Uani 1 1 d . . . H14A H 0.1333 0.7108 0.4973 0.244 Uiso 1 1 calc R . . H14B H 0.1020 0.7687 0.5330 0.244 Uiso 1 1 calc R . . H14C H 0.0314 0.7461 0.4772 0.244 Uiso 1 1 calc R . . O1 O 0.1134(5) 0.6450(4) 0.5845(4) 0.128(3) Uani 1 1 d . . . C10' C 0.1600(7) 0.6874(6) 0.6254(5) 0.099(3) Uani 1 1 d . . . O10 O 0.1506(6) 0.7497(4) 0.6302(4) 0.125(3) Uani 1 1 d . . . N11 N 0.2204(5) 0.6476(4) 0.6651(4) 0.108(3) Uani 1 1 d . . . H11 H 0.2200 0.6027 0.6607 0.129 Uiso 1 1 calc R . . C11A C 0.2842(7) 0.6761(5) 0.7136(4) 0.088(2) Uani 1 1 d . . . H11A H 0.2910 0.7270 0.7092 0.106 Uiso 1 1 calc R . . C11' C 0.3822(6) 0.6400(4) 0.7197(3) 0.083(2) Uani 1 1 d . . . O11 O 0.3839(4) 0.5747(3) 0.7149(3) 0.0915(17) Uani 1 1 d . . . C11B C 0.2476(9) 0.6626(6) 0.7622(5) 0.115(3) Uani 1 1 d . . . H11B H 0.1815 0.6793 0.7533 0.139 Uiso 1 1 calc R . . H11C H 0.2452 0.6118 0.7664 0.139 Uiso 1 1 calc R . . C11G C 0.2947(11) 0.6904(7) 0.8130(5) 0.133(4) Uani 1 1 d . . . H11G H 0.3613 0.6731 0.8237 0.159 Uiso 1 1 calc R . . C11D C 0.2957(17) 0.7719(8) 0.8154(6) 0.202(9) Uani 1 1 d . . . H11D H 0.3318 0.7871 0.8510 0.303 Uiso 1 1 calc R . . H11E H 0.2308 0.7891 0.8080 0.303 Uiso 1 1 calc R . . H11F H 0.3252 0.7901 0.7886 0.303 Uiso 1 1 calc R . . C11E C 0.244(2) 0.6697(11) 0.8589(7) 0.237(11) Uani 1 1 d . . . H11H H 0.2792 0.6893 0.8931 0.355 Uiso 1 1 calc R . . H11I H 0.2416 0.6193 0.8618 0.355 Uiso 1 1 calc R . . H11J H 0.1790 0.6880 0.8493 0.355 Uiso 1 1 calc R . . N12 N 0.4617(5) 0.6798(3) 0.7301(3) 0.0770(17) Uani 1 1 d . . . H12 H 0.4573 0.7238 0.7374 0.092 Uiso 1 1 calc R . . C12A C 0.5552(6) 0.6515(4) 0.7295(3) 0.082(2) Uani 1 1 d . . . H12D H 0.5533 0.6000 0.7319 0.099 Uiso 1 1 calc R . . C12' C 0.6332(6) 0.6791(4) 0.7767(4) 0.082(2) Uani 1 1 d . . . O12 O 0.6362(5) 0.7406(3) 0.7927(3) 0.0995(19) Uani 1 1 d . . . C12B C 0.5810(6) 0.6723(5) 0.6764(3) 0.085(2) Uani 1 1 d . . . H12E H 0.5750 0.7230 0.6718 0.102 Uiso 1 1 calc R . . H12F H 0.6477 0.6600 0.6799 0.102 Uiso 1 1 calc R . . C12G C 0.5193(7) 0.6376(4) 0.6272(3) 0.084(2) Uani 1 1 d . . . C12D C 0.5485(10) 0.5764(6) 0.6088(5) 0.116(4) Uani 1 1 d . . . H12G H 0.6072 0.5568 0.6277 0.139 Uiso 1 1 calc R . . C12E C 0.4938(17) 0.5429(7) 0.5633(7) 0.144(5) Uani 1 1 d . . . H12H H 0.5168 0.5022 0.5507 0.173 Uiso 1 1 calc R . . C12F C 0.404(2) 0.5693(11) 0.5359(7) 0.179(8) Uani 1 1 d . . . H12I H 0.3663 0.5465 0.5053 0.215 Uiso 1 1 calc R . . C12H C 0.3727(9) 0.6301(9) 0.5549(5) 0.127(4) Uani 1 1 d . . . H12J H 0.3117 0.6474 0.5374 0.153 Uiso 1 1 calc R . . C12I C 0.4290(7) 0.6660(5) 0.5991(4) 0.099(3) Uani 1 1 d . . . H12K H 0.4078 0.7083 0.6103 0.119 Uiso 1 1 calc R . . N13 N 0.7019(5) 0.6315(4) 0.7973(3) 0.086(2) Uani 1 1 d . . . H13 H 0.6894 0.5878 0.7893 0.104 Uiso 1 1 calc R . . C13A C 0.7986(7) 0.6498(5) 0.8331(3) 0.090(3) Uani 1 1 d . . . H13D H 0.8014 0.7000 0.8426 0.108 Uiso 1 1 calc R . . C13' C 0.8687(7) 0.6332(5) 0.7955(4) 0.091(3) Uani 1 1 d . . . O13 O 0.8955(5) 0.5722(4) 0.7918(3) 0.0995(18) Uani 1 1 d . . . C13B C 0.8276(8) 0.6057(6) 0.8832(4) 0.113(4) Uani 1 1 d . . . H13E H 0.8271 0.5557 0.8737 0.135 Uiso 1 1 calc R . . C13G C 0.9270(9) 0.6274(11) 0.9184(5) 0.168(6) Uani 1 1 d . . . H13F H 0.9450 0.5976 0.9500 0.253 Uiso 1 1 calc R . . H13G H 0.9251 0.6756 0.9296 0.253 Uiso 1 1 calc R . . H13H H 0.9733 0.6225 0.8978 0.253 Uiso 1 1 calc R . . C13D C 0.7535(12) 0.6204(10) 0.9175(5) 0.166(6) Uani 1 1 d . . . H13I H 0.7690 0.5914 0.9495 0.250 Uiso 1 1 calc R . . H13J H 0.6895 0.6097 0.8958 0.250 Uiso 1 1 calc R . . H13K H 0.7569 0.6692 0.9280 0.250 Uiso 1 1 calc R . . N14 N 0.8893(6) 0.6862(4) 0.7678(4) 0.103(2) Uani 1 1 d . . . C14A C 0.9463(8) 0.6684(5) 0.7275(5) 0.110(3) Uani 1 1 d . . . H14D H 1.0104 0.6503 0.7463 0.133 Uiso 1 1 calc R . . C14' C 0.8914(9) 0.6160(7) 0.6861(5) 0.112(3) Uani 1 1 d . . . O14 O 0.8047(6) 0.6272(5) 0.6625(3) 0.125(2) Uani 1 1 d . . . C14B C 0.9538(11) 0.7428(8) 0.7017(6) 0.149(5) Uani 1 1 d . . . H14E H 1.0164 0.7487 0.6949 0.179 Uiso 1 1 calc R . . H14F H 0.9043 0.7481 0.6675 0.179 Uiso 1 1 calc R . . C14G C 0.9396(13) 0.7974(8) 0.7437(8) 0.171(7) Uani 1 1 d . . . H14G H 0.9150 0.8415 0.7260 0.206 Uiso 1 1 calc R . . H14H H 0.9997 0.8063 0.7711 0.206 Uiso 1 1 calc R . . C14D C 0.8644(10) 0.7619(6) 0.7692(6) 0.131(4) Uani 1 1 d . . . H14I H 0.8719 0.7780 0.8063 0.157 Uiso 1 1 calc R . . H14J H 0.7990 0.7710 0.7477 0.157 Uiso 1 1 calc R . . N15 N 0.9364(6) 0.5565(5) 0.6795(4) 0.110(3) Uani 1 1 d . . . C15A C 0.8867(8) 0.5059(8) 0.6391(5) 0.119(4) Uani 1 1 d . . . H15A H 0.8511 0.5306 0.6060 0.143 Uiso 1 1 calc R . . C15' C 0.8214(9) 0.4585(8) 0.6578(5) 0.121(4) Uani 1 1 d . . . O15 O 0.7724(8) 0.4173(6) 0.6253(4) 0.164(4) Uani 1 1 d . . . C15B C 0.9721(10) 0.4649(9) 0.6279(6) 0.148(5) Uani 1 1 d . . . H15B H 0.9532 0.4176 0.6147 0.178 Uiso 1 1 calc R . . H15C H 0.9986 0.4894 0.6017 0.178 Uiso 1 1 calc R . . C15G C 1.0417(9) 0.4636(7) 0.6829(5) 0.124(4) Uani 1 1 d . . . H15D H 1.1063 0.4537 0.6801 0.148 Uiso 1 1 calc R . . H15E H 1.0238 0.4275 0.7053 0.148 Uiso 1 1 calc R . . C15D C 1.0377(8) 0.5346(6) 0.7070(6) 0.124(4) Uani 1 1 d . . . H15F H 1.0489 0.5321 0.7462 0.149 Uiso 1 1 calc R . . H15G H 1.0841 0.5665 0.6984 0.149 Uiso 1 1 calc R . . N16 N 0.8200(6) 0.4611(5) 0.7092(4) 0.102(2) Uani 1 1 d . . . H16 H 0.8547 0.4925 0.7300 0.122 Uiso 1 1 calc R . . C16A C 0.7617(7) 0.4127(5) 0.7329(4) 0.097(3) Uani 1 1 d . . . H16A H 0.7574 0.3673 0.7140 0.116 Uiso 1 1 calc R . . C16' C 0.6613(7) 0.4417(4) 0.7233(4) 0.092(3) Uani 1 1 d . . . O16 O 0.6458(5) 0.4977(3) 0.7427(3) 0.116(2) Uani 1 1 d . . . C16B C 0.8088(9) 0.4004(6) 0.7926(5) 0.115(3) Uani 1 1 d . . . H16B H 0.7631 0.3747 0.8073 0.139 Uiso 1 1 calc R . . H16C H 0.8181 0.4461 0.8103 0.139 Uiso 1 1 calc R . . C16G C 0.9005(14) 0.3629(11) 0.8092(7) 0.192(8) Uani 1 1 d . . . H16G H 0.9486 0.3877 0.7952 0.231 Uiso 1 1 calc R . . C16D C 0.9356(18) 0.3583(15) 0.8713(10) 0.261(12) Uani 1 1 d . . . H16D H 0.9471 0.4049 0.8863 0.392 Uiso 1 1 calc R . . H16E H 0.9944 0.3316 0.8815 0.392 Uiso 1 1 calc R . . H16F H 0.8875 0.3354 0.8850 0.392 Uiso 1 1 calc R . . C16E C 0.889(2) 0.2877(12) 0.7872(12) 0.316(18) Uani 1 1 d . . . H16H H 0.9505 0.2650 0.7953 0.474 Uiso 1 1 calc R . . H16I H 0.8610 0.2887 0.7484 0.474 Uiso 1 1 calc R . . H16J H 0.8468 0.2619 0.8039 0.474 Uiso 1 1 calc R . . N17 N 0.5919(6) 0.4007(4) 0.6926(3) 0.098(2) Uani 1 1 d . . . H17 H 0.6086 0.3635 0.6782 0.118 Uiso 1 1 calc R . . C17A C 0.4895(6) 0.4161(4) 0.6824(4) 0.083(2) Uani 1 1 d . . . H17A H 0.4791 0.4672 0.6795 0.100 Uiso 1 1 calc R . . C17' C 0.4555(7) 0.3878(4) 0.7294(4) 0.087(3) Uani 1 1 d . . . O17 O 0.4633(6) 0.3245(3) 0.7405(3) 0.124(3) Uani 1 1 d . . . C17B C 0.4390(7) 0.3809(4) 0.6285(4) 0.087(2) Uani 1 1 d . . . H17B H 0.4487 0.3304 0.6330 0.105 Uiso 1 1 calc R . . H17C H 0.4709 0.3960 0.6015 0.105 Uiso 1 1 calc R . . C17G C 0.3333(7) 0.3938(5) 0.6060(4) 0.088(2) Uani 1 1 d . . . C17D C 0.2770(10) 0.3414(6) 0.5789(6) 0.145(5) Uani 1 1 d . . . H17D H 0.3051 0.2977 0.5768 0.174 Uiso 1 1 calc R . . C17E C 0.1812(13) 0.3493(9) 0.5544(9) 0.197(8) Uani 1 1 d . . . H17E H 0.1431 0.3107 0.5399 0.236 Uiso 1 1 calc R . . C17F C 0.1416(9) 0.4169(8) 0.5514(6) 0.143(5) Uani 1 1 d . . . H17F H 0.0801 0.4263 0.5293 0.172 Uiso 1 1 calc R . . C17H C 0.1947(9) 0.4669(7) 0.5813(5) 0.123(4) Uani 1 1 d . . . H17H H 0.1664 0.5098 0.5857 0.148 Uiso 1 1 calc R . . C17I C 0.2879(8) 0.4569(6) 0.6052(5) 0.111(3) Uani 1 1 d . . . H17I H 0.3241 0.4951 0.6223 0.134 Uiso 1 1 calc R . . N18 N 0.4215(6) 0.4346(3) 0.7591(3) 0.094(2) Uani 1 1 d . . . H18 H 0.4106 0.4771 0.7472 0.112 Uiso 1 1 calc R . . C18A C 0.4020(10) 0.4160(5) 0.8114(4) 0.106(3) Uani 1 1 d . . . H18A H 0.4074 0.3646 0.8152 0.127 Uiso 1 1 calc R . . C18' C 0.2984(12) 0.4355(8) 0.8080(6) 0.123(4) Uani 1 1 d . . . O18 O 0.2457(7) 0.4705(6) 0.7745(5) 0.154(3) Uani 1 1 d . . . C18B C 0.4758(9) 0.4485(6) 0.8606(4) 0.111(3) Uani 1 1 d . . . H18B H 0.4551 0.4363 0.8930 0.133 Uiso 1 1 calc R . . C18G C 0.5738(12) 0.4185(9) 0.8684(6) 0.184(7) Uani 1 1 d . . . H18C H 0.5711 0.3682 0.8714 0.276 Uiso 1 1 calc R . . H18D H 0.6163 0.4375 0.9010 0.276 Uiso 1 1 calc R . . H18E H 0.5975 0.4306 0.8377 0.276 Uiso 1 1 calc R . . C18D C 0.4753(10) 0.5286(6) 0.8568(5) 0.131(4) Uani 1 1 d . . . H18F H 0.5213 0.5476 0.8882 0.196 Uiso 1 1 calc R . . H18G H 0.4122 0.5460 0.8555 0.196 Uiso 1 1 calc R . . H18H H 0.4922 0.5426 0.8244 0.196 Uiso 1 1 calc R . . O1M O 0.2779(10) 0.4093(7) 0.8517(4) 0.184(4) Uani 1 1 d . . . C1M C 0.1805(15) 0.4290(16) 0.8542(8) 0.257(13) Uani 1 1 d . . . H1M1 H 0.1680 0.4083 0.8860 0.385 Uiso 1 1 calc R . . H1M2 H 0.1340 0.4120 0.8223 0.385 Uiso 1 1 calc R . . H1M3 H 0.1759 0.4794 0.8561 0.385 Uiso 1 1 calc R . . C21 C 1.0037(17) 0.9051(15) 0.9395(12) 0.228(11) Uani 1 1 d . . . C22 C 1.022(2) 0.8431(14) 0.9838(10) 0.312(19) Uani 1 1 d . . . H22A H 0.9910 0.8007 0.9670 0.468 Uiso 1 1 calc R . . H22B H 0.9949 0.8563 1.0130 0.468 Uiso 1 1 calc R . . H22C H 1.0896 0.8351 0.9979 0.468 Uiso 1 1 calc R . . C23 C 1.024(2) 0.871(2) 0.8936(12) 0.331(18) Uani 1 1 d . . . H23A H 0.9842 0.8301 0.8843 0.496 Uiso 1 1 calc R . . H23B H 1.0903 0.8584 0.9025 0.496 Uiso 1 1 calc R . . H23C H 1.0094 0.9034 0.8633 0.496 Uiso 1 1 calc R . . C24 C 1.047(2) 0.9685(16) 0.9619(16) 0.37(2) Uani 1 1 d . . . H24A H 1.0259 0.9805 0.9933 0.556 Uiso 1 1 calc R . . H24B H 1.0300 1.0054 0.9353 0.556 Uiso 1 1 calc R . . H24C H 1.1162 0.9628 0.9725 0.556 Uiso 1 1 calc R . . O2 O 0.9052(8) 0.9227(6) 0.9264(5) 0.181(4) Uani 1 1 d . . . C20' C 0.8389(14) 0.8749(7) 0.9090(6) 0.154(6) Uani 1 1 d . . . O20 O 0.8443(8) 0.8150(6) 0.8980(4) 0.168(4) Uani 1 1 d . . . N21 N 0.7453(10) 0.9017(6) 0.9094(4) 0.147(4) Uani 1 1 d . . . H21 H 0.7445 0.9420 0.9248 0.177 Uiso 1 1 calc R . . C21A C 0.6521(11) 0.8682(6) 0.8867(5) 0.122(4) Uani 1 1 d . . . H21A H 0.6622 0.8221 0.8717 0.146 Uiso 1 1 calc R . . C21' C 0.5904(8) 0.9133(5) 0.8414(5) 0.107(3) Uani 1 1 d . . . O21 O 0.5797(8) 0.9757(4) 0.8505(3) 0.150(4) Uani 1 1 d . . . C21B C 0.605(2) 0.8579(9) 0.9301(8) 0.190(9) Uani 1 1 d . . . H21B H 0.6566 0.8433 0.9614 0.227 Uiso 1 1 calc R . . H21C H 0.5866 0.9048 0.9385 0.227 Uiso 1 1 calc R . . C21G C 0.531(2) 0.8169(17) 0.9305(14) 0.256(12) Uani 1 1 d . . . H21G H 0.4736 0.8285 0.9011 0.308 Uiso 1 1 calc R . . C21D C 0.561(4) 0.7376(18) 0.9292(18) 0.44(3) Uani 1 1 d . . . H21D H 0.5052 0.7082 0.9242 0.667 Uiso 1 1 calc R . . H21E H 0.6071 0.7257 0.9629 0.667 Uiso 1 1 calc R . . H21F H 0.5896 0.7304 0.8996 0.667 Uiso 1 1 calc R . . C21E C 0.507(4) 0.8103(14) 0.9891(12) 0.37(2) Uani 1 1 d . . . H21H H 0.4474 0.7858 0.9846 0.554 Uiso 1 1 calc R . . H21I H 0.5027 0.8566 1.0034 0.554 Uiso 1 1 calc R . . H21J H 0.5581 0.7846 1.0139 0.554 Uiso 1 1 calc R . . N22 N 0.5559(6) 0.8824(3) 0.7931(3) 0.096(2) Uani 1 1 d . . . H22 H 0.5638 0.8377 0.7901 0.115 Uiso 1 1 calc R . . C22A C 0.5055(7) 0.9224(5) 0.7457(4) 0.097(3) Uani 1 1 d . . . H22D H 0.4936 0.9701 0.7572 0.116 Uiso 1 1 calc R . . C22' C 0.4123(7) 0.8901(4) 0.7163(4) 0.096(3) Uani 1 1 d . . . O22 O 0.4048(5) 0.8259(3) 0.7091(3) 0.109(2) Uani 1 1 d . . . C22B C 0.5684(7) 0.9271(5) 0.7067(4) 0.096(3) Uani 1 1 d . . . H22E H 0.5299 0.9448 0.6719 0.115 Uiso 1 1 calc R . . H22F H 0.5903 0.8802 0.7008 0.115 Uiso 1 1 calc R . . C22G C 0.6572(8) 0.9755(6) 0.7275(5) 0.114(3) Uani 1 1 d . . . C22D C 0.6498(11) 1.0443(7) 0.7159(7) 0.149(5) Uani 1 1 d . . . H22G H 0.5901 1.0624 0.6971 0.179 Uiso 1 1 calc R . . C22E C 0.7267(17) 1.0887(13) 0.7306(11) 0.212(11) Uani 1 1 d . . . H22H H 0.7205 1.1352 0.7186 0.254 Uiso 1 1 calc R . . C22F C 0.803(2) 1.0681(14) 0.7593(11) 0.215(11) Uani 1 1 d . . . H22I H 0.8519 1.1011 0.7720 0.258 Uiso 1 1 calc R . . C22H C 0.8233(12) 0.9970(15) 0.7746(8) 0.202(9) Uani 1 1 d . . . H22J H 0.8848 0.9820 0.7932 0.243 Uiso 1 1 calc R . . C22I C 0.7407(10) 0.9478(8) 0.7592(5) 0.135(4) Uani 1 1 d . . . H22K H 0.7456 0.9010 0.7705 0.162 Uiso 1 1 calc R . . N23 N 0.3410(6) 0.9361(3) 0.6931(3) 0.095(2) Uani 1 1 d . . . H23 H 0.3480 0.9794 0.7035 0.114 Uiso 1 1 calc R . . C23A C 0.2539(6) 0.9169(4) 0.6519(4) 0.091(3) Uani 1 1 d . . . H23D H 0.2514 0.8657 0.6468 0.110 Uiso 1 1 calc R . . C23' C 0.2629(7) 0.9528(4) 0.6008(4) 0.094(3) Uani 1 1 d . . . O23 O 0.2416(4) 1.0163(3) 0.5915(3) 0.0990(19) Uani 1 1 d . . . C23B C 0.1632(9) 0.9422(6) 0.6666(6) 0.122(4) Uani 1 1 d . . . H23E H 0.1684 0.9935 0.6712 0.147 Uiso 1 1 calc R . . C23G C 0.0765(9) 0.9278(8) 0.6211(8) 0.168(6) Uani 1 1 d . . . H23F H 0.0834 0.9500 0.5886 0.251 Uiso 1 1 calc R . . H23G H 0.0205 0.9462 0.6300 0.251 Uiso 1 1 calc R . . H23H H 0.0695 0.8778 0.6154 0.251 Uiso 1 1 calc R . . C23D C 0.1617(13) 0.9108(8) 0.7216(8) 0.173(6) Uani 1 1 d . . . H23I H 0.2195 0.9241 0.7487 0.259 Uiso 1 1 calc R . . H23J H 0.1582 0.8604 0.7188 0.259 Uiso 1 1 calc R . . H23K H 0.1066 0.9283 0.7319 0.259 Uiso 1 1 calc R . . N24 N 0.3011(6) 0.9150(4) 0.5643(4) 0.099(2) Uani 1 1 d . . . C24A C 0.3312(8) 0.9529(5) 0.5218(4) 0.100(3) Uani 1 1 d . . . H24D H 0.2746 0.9709 0.4945 0.120 Uiso 1 1 calc R . . C24' C 0.3980(7) 1.0135(4) 0.5464(4) 0.088(2) Uani 1 1 d . . . O24 O 0.4692(5) 0.9992(3) 0.5846(3) 0.1037(19) Uani 1 1 d . . . C24B C 0.3815(9) 0.8959(5) 0.4966(5) 0.118(4) Uani 1 1 d . . . H24E H 0.4511 0.8996 0.5101 0.141 Uiso 1 1 calc R . . H24F H 0.3633 0.8992 0.4572 0.141 Uiso 1 1 calc R . . C24G C 0.3448(12) 0.8267(7) 0.5155(6) 0.155(5) Uani 1 1 d . . . H24G H 0.2837 0.8128 0.4908 0.186 Uiso 1 1 calc R . . H24H H 0.3911 0.7889 0.5175 0.186 Uiso 1 1 calc R . . C24D C 0.3333(9) 0.8431(5) 0.5704(5) 0.112(3) Uani 1 1 d . . . H24I H 0.2858 0.8126 0.5794 0.134 Uiso 1 1 calc R . . H24J H 0.3940 0.8386 0.5983 0.134 Uiso 1 1 calc R . . N25 N 0.3801(5) 1.0775(3) 0.5281(3) 0.0848(19) Uani 1 1 d . . . C25A C 0.4431(6) 1.1350(4) 0.5499(3) 0.079(2) Uani 1 1 d . . . H25A H 0.5099 1.1206 0.5535 0.095 Uiso 1 1 calc R . . C25' C 0.4356(8) 1.1640(4) 0.6037(4) 0.090(3) Uani 1 1 d . . . O25 O 0.4948(5) 1.2068(4) 0.6293(3) 0.113(2) Uani 1 1 d . . . C25B C 0.4152(8) 1.1926(5) 0.5064(4) 0.104(3) Uani 1 1 d . . . H25B H 0.4266 1.2392 0.5226 0.125 Uiso 1 1 calc R . . H25C H 0.4512 1.1878 0.4794 0.125 Uiso 1 1 calc R . . C25G C 0.3118(9) 1.1806(5) 0.4819(5) 0.114(3) Uani 1 1 d . . . H25D H 0.2927 1.1983 0.4448 0.137 Uiso 1 1 calc R . . H25E H 0.2741 1.2045 0.5028 0.137 Uiso 1 1 calc R . . C25D C 0.2960(7) 1.1016(5) 0.4824(4) 0.099(3) Uani 1 1 d . . . H25F H 0.2974 1.0803 0.4481 0.119 Uiso 1 1 calc R . . H25G H 0.2351 1.0905 0.4899 0.119 Uiso 1 1 calc R . . N26 N 0.3578(6) 1.1460(3) 0.6212(3) 0.087(2) Uani 1 1 d . . . H26 H 0.3157 1.1174 0.6021 0.104 Uiso 1 1 calc R . . C26A C 0.3442(7) 1.1739(4) 0.6713(4) 0.086(2) Uani 1 1 d . . . H26A H 0.3612 1.2241 0.6736 0.103 Uiso 1 1 calc R . . C26' C 0.4027(7) 1.1388(4) 0.7194(4) 0.092(3) Uani 1 1 d . . . O26 O 0.3987(6) 1.0730(3) 0.7280(3) 0.111(2) Uani 1 1 d . . . C26B C 0.2354(8) 1.1673(6) 0.6666(5) 0.118(4) Uani 1 1 d . . . H26B H 0.2170 1.1180 0.6611 0.142 Uiso 1 1 calc R . . H26C H 0.1996 1.1932 0.6348 0.142 Uiso 1 1 calc R . . C26G C 0.2058(12) 1.1948(8) 0.7171(7) 0.153(5) Uani 1 1 d . . . H26G H 0.2509 1.1772 0.7505 0.184 Uiso 1 1 calc R . . C26D C 0.2070(14) 1.2759(9) 0.7167(10) 0.219(10) Uani 1 1 d . . . H26D H 0.1927 1.2933 0.7489 0.329 Uiso 1 1 calc R . . H26E H 0.1596 1.2929 0.6851 0.329 Uiso 1 1 calc R . . H26F H 0.2697 1.2921 0.7157 0.329 Uiso 1 1 calc R . . C26E C 0.1052(14) 1.1691(12) 0.7137(10) 0.232(10) Uani 1 1 d . . . H26H H 0.1050 1.1186 0.7153 0.348 Uiso 1 1 calc R . . H26I H 0.0620 1.1845 0.6800 0.348 Uiso 1 1 calc R . . H26J H 0.0845 1.1881 0.7436 0.348 Uiso 1 1 calc R . . N27 N 0.4661(6) 1.1774(4) 0.7563(3) 0.094(2) Uani 1 1 d . . . H27 H 0.4719 1.2211 0.7486 0.113 Uiso 1 1 calc R . . C27A C 0.5265(8) 1.1517(5) 0.8087(4) 0.097(3) Uani 1 1 d . . . H27A H 0.5489 1.1037 0.8046 0.116 Uiso 1 1 calc R . . C27' C 0.4674(12) 1.1528(6) 0.8520(5) 0.134(5) Uani 1 1 d . . . O27 O 0.4279(10) 1.2061(5) 0.8591(4) 0.174(4) Uani 1 1 d . . . C27B C 0.6133(10) 1.2021(6) 0.8272(5) 0.137(5) Uani 1 1 d . . . H27B H 0.5896 1.2495 0.8296 0.165 Uiso 1 1 calc R . . H27C H 0.6490 1.2022 0.8000 0.165 Uiso 1 1 calc R . . C27G C 0.6805(9) 1.1821(6) 0.8815(4) 0.156(6) Uani 1 1 d G . . C27D C 0.6811(10) 1.2189(7) 0.9288(5) 0.228(11) Uani 1 1 d G . . H27D H 0.6381 1.2559 0.9275 0.274 Uiso 1 1 calc R . . C27E C 0.7459(13) 1.2003(9) 0.9779(4) 0.255(13) Uani 1 1 d G . . H27E H 0.7463 1.2249 1.0096 0.306 Uiso 1 1 calc R . . C27F C 0.8101(11) 1.1451(10) 0.9798(6) 0.36(3) Uani 1 1 d G . . H27F H 0.8534 1.1327 1.0127 0.430 Uiso 1 1 calc R . . C27H C 0.8095(10) 1.1083(9) 0.9325(7) 0.36(3) Uani 1 1 d G . . H27H H 0.8525 1.0714 0.9338 0.436 Uiso 1 1 calc R . . C27I C 0.7447(11) 1.1269(7) 0.8834(5) 0.195(8) Uani 1 1 d G . . H27I H 0.7444 1.1023 0.8517 0.235 Uiso 1 1 calc R . . N28 N 0.4693(11) 1.0929(5) 0.8785(4) 0.160(5) Uani 1 1 d . . . H28 H 0.5044 1.0585 0.8730 0.192 Uiso 1 1 calc R . . C28A C 0.411(2) 1.0853(10) 0.9177(8) 0.201(9) Uani 1 1 d . . . H28A H 0.3866 1.1318 0.9245 0.241 Uiso 1 1 calc R . . C28' C 0.494(3) 1.0617(12) 0.9703(9) 0.34(3) Uani 1 1 d D . . O28 O 0.458(4) 1.059(3) 1.0102(13) 0.72(5) Uani 1 1 d D . . C28B C 0.307(3) 1.029(2) 0.8853(15) 0.31(2) Uani 1 1 d . . . H28B H 0.2754 1.0258 0.9146 0.366 Uiso 1 1 calc R . . C28G C 0.246(3) 1.074(2) 0.8504(18) 0.328(19) Uani 1 1 d . . . H28C H 0.2365 1.1155 0.8701 0.492 Uiso 1 1 calc R . . H28D H 0.1856 1.0515 0.8349 0.492 Uiso 1 1 calc R . . H28E H 0.2744 1.0878 0.8217 0.492 Uiso 1 1 calc R . . C28D C 0.346(4) 0.972(2) 0.8897(16) 0.39(3) Uani 1 1 d . . . H28F H 0.3801 0.9642 0.9271 0.587 Uiso 1 1 calc R . . H28G H 0.3899 0.9706 0.8675 0.587 Uiso 1 1 calc R . . H28H H 0.2977 0.9361 0.8779 0.587 Uiso 1 1 calc R . . O2M O 0.5856(19) 1.0491(17) 0.9758(9) 0.39(2) Uani 1 1 d D . . C2M C 0.658(2) 1.0279(13) 1.0239(7) 0.300(17) Uani 1 1 d D . . H2M1 H 0.7199 1.0279 1.0166 0.450 Uiso 1 1 calc R . . H2M2 H 0.6435 0.9814 1.0343 0.450 Uiso 1 1 calc R . . H2M3 H 0.6585 1.0604 1.0529 0.450 Uiso 1 1 calc R . . O1W O 0.6739(10) 1.2679(7) 0.6543(8) 0.260(8) Uani 1 1 d . . . 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 C11 0.106(8) 0.108(9) 0.134(9) 0.017(7) 0.011(7) 0.012(7) C12 0.205(16) 0.165(15) 0.176(13) -0.035(12) -0.069(12) 0.036(12) C13 0.115(10) 0.176(14) 0.172(13) 0.025(11) 0.011(9) 0.037(9) C14 0.151(12) 0.158(14) 0.178(13) 0.027(11) 0.042(10) 0.004(10) O1 0.099(5) 0.106(5) 0.159(6) -0.013(5) -0.002(5) 0.006(4) C10' 0.091(6) 0.073(6) 0.131(8) 0.000(5) 0.028(6) 0.000(5) O10 0.128(6) 0.067(5) 0.169(7) 0.005(4) 0.018(5) 0.005(4) N11 0.082(5) 0.065(4) 0.158(7) -0.016(5) 0.002(5) -0.005(4) C11A 0.094(6) 0.058(5) 0.115(7) -0.003(4) 0.034(5) 0.000(4) C11' 0.104(6) 0.042(4) 0.095(6) 0.002(4) 0.014(4) -0.009(4) O11 0.100(4) 0.045(3) 0.127(5) 0.000(3) 0.026(3) -0.005(2) C11B 0.127(9) 0.092(8) 0.137(10) -0.016(6) 0.052(8) -0.015(6) C11G 0.175(12) 0.113(10) 0.112(9) 0.011(7) 0.043(8) -0.011(8) C11D 0.37(3) 0.095(10) 0.128(11) -0.011(8) 0.054(14) -0.044(12) C11E 0.43(4) 0.185(18) 0.135(12) 0.005(11) 0.150(18) -0.043(19) N12 0.090(5) 0.041(3) 0.093(4) -0.004(3) 0.012(3) -0.002(3) C12A 0.093(6) 0.049(4) 0.092(6) -0.009(4) 0.003(4) -0.004(4) C12' 0.087(6) 0.054(5) 0.100(6) -0.006(4) 0.020(4) 0.001(4) O12 0.106(5) 0.054(3) 0.124(5) -0.013(3) 0.006(4) -0.003(3) C12B 0.081(5) 0.091(6) 0.082(5) 0.001(5) 0.017(4) -0.001(4) C12G 0.108(7) 0.057(5) 0.087(6) 0.002(4) 0.025(5) -0.001(4) C12D 0.174(11) 0.077(7) 0.108(8) 0.021(6) 0.057(7) 0.017(7) C12E 0.233(19) 0.082(8) 0.137(12) -0.017(8) 0.084(12) -0.007(10) C12F 0.26(2) 0.143(16) 0.142(14) -0.046(12) 0.076(15) -0.102(16) C12H 0.114(9) 0.149(12) 0.110(8) -0.002(8) 0.015(7) -0.013(8) C12I 0.102(7) 0.095(7) 0.089(6) -0.001(5) 0.007(5) 0.002(5) N13 0.088(5) 0.063(4) 0.091(4) -0.005(3) -0.004(4) -0.004(3) C13A 0.106(7) 0.067(5) 0.080(5) 0.005(4) -0.003(5) -0.009(4) C13' 0.102(6) 0.060(5) 0.099(6) 0.003(4) 0.007(5) 0.004(4) O13 0.103(5) 0.085(4) 0.103(4) 0.007(3) 0.016(3) 0.010(3) C13B 0.125(9) 0.097(7) 0.094(7) 0.004(6) -0.009(6) -0.002(6) C13G 0.099(8) 0.266(19) 0.114(9) 0.034(11) -0.015(7) -0.002(10) C13D 0.177(13) 0.226(18) 0.115(9) 0.021(10) 0.072(9) -0.006(12) N14 0.099(6) 0.072(5) 0.135(7) 0.019(4) 0.028(5) 0.001(4) C14A 0.106(7) 0.085(7) 0.145(9) 0.030(6) 0.040(7) 0.020(5) C14' 0.108(9) 0.114(9) 0.108(8) 0.017(7) 0.017(7) 0.002(7) O14 0.096(5) 0.140(7) 0.128(5) 0.006(5) 0.011(4) 0.027(5) C14B 0.160(12) 0.128(11) 0.165(12) 0.040(10) 0.055(10) -0.020(9) C14G 0.199(16) 0.098(10) 0.262(19) 0.023(11) 0.138(15) -0.013(9) C14D 0.147(10) 0.077(7) 0.179(12) 0.025(7) 0.061(9) 0.005(6) N15 0.092(6) 0.103(6) 0.121(7) 0.006(5) 0.007(5) 0.019(5) C15A 0.093(7) 0.150(10) 0.119(9) -0.011(8) 0.037(6) 0.009(7) C15' 0.094(8) 0.160(11) 0.095(8) -0.027(8) 0.002(6) -0.003(7) O15 0.161(8) 0.209(10) 0.117(6) -0.040(7) 0.030(5) -0.044(7) C15B 0.118(10) 0.175(14) 0.163(12) -0.012(10) 0.058(9) 0.013(9) C15G 0.095(8) 0.135(10) 0.140(10) -0.007(8) 0.029(7) 0.009(7) C15D 0.092(8) 0.112(9) 0.166(11) -0.004(8) 0.028(7) 0.006(6) N16 0.095(6) 0.101(6) 0.096(6) -0.005(5) 0.003(4) 0.002(4) C16A 0.090(6) 0.076(6) 0.113(7) -0.018(5) 0.010(5) 0.004(5) C16' 0.098(6) 0.045(4) 0.120(7) -0.011(4) 0.008(5) 0.002(4) O16 0.105(5) 0.064(4) 0.166(6) -0.024(4) 0.014(4) -0.014(3) C16B 0.124(9) 0.092(7) 0.119(8) 0.019(6) 0.015(6) 0.011(6) C16G 0.217(17) 0.197(19) 0.147(14) 0.065(13) 0.022(12) 0.079(14) C16D 0.24(2) 0.30(3) 0.21(2) 0.06(2) 0.004(18) 0.05(2) C16E 0.44(5) 0.160(18) 0.32(3) 0.037(19) 0.06(3) 0.17(2) N17 0.094(5) 0.063(4) 0.125(6) -0.019(4) 0.007(4) 0.004(4) C17A 0.097(6) 0.047(4) 0.098(6) 0.000(4) 0.011(5) -0.002(4) C17' 0.116(7) 0.044(5) 0.095(6) 0.001(4) 0.018(5) -0.005(4) O17 0.198(8) 0.040(3) 0.134(5) 0.007(3) 0.047(5) 0.007(4) C17B 0.107(7) 0.058(5) 0.093(6) -0.008(4) 0.019(5) -0.004(4) C17G 0.100(7) 0.073(6) 0.088(6) -0.015(4) 0.019(5) -0.015(5) C17D 0.128(10) 0.080(8) 0.188(12) -0.030(7) -0.026(9) -0.011(6) C17E 0.159(14) 0.128(13) 0.27(2) -0.085(13) -0.007(14) 0.008(10) C17F 0.099(8) 0.143(11) 0.164(11) -0.061(9) -0.006(7) 0.008(7) C17H 0.116(9) 0.102(8) 0.138(9) -0.019(7) 0.010(7) 0.018(7) C17I 0.095(7) 0.085(7) 0.141(9) -0.009(6) 0.010(6) -0.004(5) N18 0.143(7) 0.048(4) 0.091(5) 0.003(3) 0.036(4) 0.005(4) C18A 0.170(11) 0.065(6) 0.085(6) 0.006(4) 0.039(7) 0.003(6) C18' 0.148(13) 0.113(10) 0.114(10) 0.000(7) 0.043(9) -0.033(8) O18 0.118(7) 0.171(9) 0.168(9) 0.027(7) 0.030(6) -0.006(6) C18B 0.131(9) 0.107(8) 0.094(7) -0.004(6) 0.027(6) -0.002(7) C18G 0.179(15) 0.182(15) 0.157(12) -0.027(11) -0.012(10) 0.064(12) C18D 0.167(12) 0.094(8) 0.116(9) -0.012(6) 0.015(7) -0.031(7) O1M 0.188(11) 0.241(13) 0.139(8) 0.026(8) 0.072(7) -0.030(9) C1M 0.175(17) 0.44(4) 0.186(16) -0.04(2) 0.100(14) -0.09(2) C21 0.150(17) 0.24(3) 0.23(2) -0.06(2) -0.052(16) -0.013(16) C22 0.38(4) 0.23(2) 0.21(2) -0.036(18) -0.13(2) 0.09(2) C23 0.26(3) 0.51(5) 0.22(2) -0.12(3) 0.05(2) -0.10(3) C24 0.23(3) 0.27(3) 0.54(6) -0.19(4) -0.04(3) -0.07(2) O2 0.147(9) 0.127(8) 0.226(11) -0.047(7) -0.025(8) -0.004(6) C20' 0.187(16) 0.074(9) 0.162(12) -0.025(8) -0.018(11) 0.003(8) O20 0.169(9) 0.126(8) 0.187(9) -0.043(7) 0.012(7) -0.007(6) N21 0.181(11) 0.093(7) 0.134(8) -0.038(6) -0.015(8) -0.006(7) C21A 0.172(12) 0.092(8) 0.095(8) -0.006(6) 0.023(8) -0.011(7) C21' 0.117(8) 0.061(6) 0.133(9) 0.005(5) 0.016(6) 0.001(5) O21 0.240(10) 0.057(4) 0.132(6) -0.022(4) 0.013(6) 0.004(5) C21B 0.32(3) 0.096(12) 0.175(17) -0.005(10) 0.114(19) 0.000(14) C21G 0.30(3) 0.19(3) 0.31(3) -0.03(2) 0.14(3) 0.01(2) C21D 0.75(8) 0.24(3) 0.54(6) 0.16(4) 0.51(7) 0.19(4) C21E 0.78(8) 0.17(2) 0.26(3) 0.01(2) 0.31(4) 0.02(3) N22 0.129(6) 0.043(4) 0.102(5) -0.004(3) 0.009(4) -0.005(3) C22A 0.111(7) 0.054(5) 0.108(7) 0.012(4) 0.003(6) -0.008(4) C22' 0.109(7) 0.036(4) 0.131(8) 0.001(4) 0.014(6) -0.003(4) O22 0.111(5) 0.043(3) 0.156(6) 0.001(3) 0.009(4) -0.003(3) C22B 0.111(7) 0.077(6) 0.089(6) 0.005(4) 0.009(5) -0.008(5) C22G 0.100(7) 0.078(7) 0.155(10) 0.008(6) 0.017(7) -0.006(5) C22D 0.124(10) 0.084(8) 0.240(16) 0.012(9) 0.051(10) -0.017(7) C22E 0.144(16) 0.165(19) 0.29(3) -0.008(17) 0.000(17) -0.040(14) C22F 0.25(3) 0.16(2) 0.24(2) -0.059(18) 0.07(2) -0.11(2) C22H 0.119(12) 0.25(3) 0.199(17) -0.031(17) -0.029(11) -0.020(14) C22I 0.120(9) 0.127(10) 0.137(10) 0.009(8) -0.001(8) -0.011(8) N23 0.102(5) 0.048(4) 0.129(6) -0.005(4) 0.021(5) -0.007(3) C23A 0.082(6) 0.054(5) 0.129(7) -0.003(5) 0.014(5) -0.005(4) C23' 0.099(6) 0.047(5) 0.127(8) -0.002(5) 0.014(5) -0.009(4) O23 0.100(4) 0.047(3) 0.142(5) 0.004(3) 0.019(4) 0.006(3) C23B 0.132(10) 0.064(6) 0.176(12) 0.001(6) 0.050(9) 0.001(6) C23G 0.092(8) 0.130(11) 0.263(18) -0.003(11) 0.017(10) -0.010(7) C23D 0.188(15) 0.128(12) 0.232(17) 0.036(12) 0.108(13) 0.021(10) N24 0.121(6) 0.047(4) 0.124(6) -0.005(4) 0.023(5) -0.002(4) C24A 0.126(8) 0.061(5) 0.099(7) -0.006(5) 0.005(6) -0.009(5) C24' 0.097(6) 0.065(5) 0.092(6) -0.010(4) 0.008(5) 0.003(4) O24 0.116(5) 0.071(4) 0.111(5) 0.002(3) 0.007(4) -0.002(3) C24B 0.144(10) 0.072(7) 0.124(8) -0.021(6) 0.014(7) -0.008(6) C24G 0.214(15) 0.075(8) 0.174(13) -0.016(8) 0.047(11) 0.019(8) C24D 0.130(9) 0.059(6) 0.150(10) -0.012(5) 0.044(7) 0.003(5) N25 0.109(5) 0.050(4) 0.088(4) -0.004(3) 0.014(4) -0.002(3) C25A 0.093(5) 0.059(4) 0.074(5) -0.003(4) 0.003(4) -0.005(4) C25' 0.103(7) 0.048(4) 0.108(7) -0.017(4) 0.007(6) -0.003(4) O25 0.119(5) 0.091(5) 0.129(5) -0.035(4) 0.034(4) -0.026(4) C25B 0.128(9) 0.068(6) 0.107(7) 0.007(5) 0.012(6) -0.001(5) C25G 0.137(9) 0.059(5) 0.125(8) 0.005(5) 0.001(7) 0.004(5) C25D 0.107(7) 0.064(5) 0.107(7) -0.002(5) -0.004(5) 0.009(4) N26 0.114(6) 0.049(4) 0.088(5) -0.014(3) 0.012(4) -0.006(3) C26A 0.099(6) 0.056(4) 0.104(6) -0.005(4) 0.028(5) 0.004(4) C26' 0.122(7) 0.047(5) 0.104(6) -0.009(4) 0.028(5) -0.003(4) O26 0.147(6) 0.047(3) 0.131(5) -0.003(3) 0.025(4) -0.010(3) C26B 0.113(8) 0.081(7) 0.168(11) -0.025(6) 0.051(7) -0.002(5) C26G 0.156(12) 0.129(11) 0.206(15) -0.055(10) 0.102(11) 0.002(9) C26D 0.211(19) 0.123(12) 0.36(3) -0.077(15) 0.148(19) 0.010(11) C26E 0.171(17) 0.24(2) 0.33(3) -0.073(19) 0.141(18) -0.017(15) N27 0.127(6) 0.049(4) 0.098(5) -0.002(3) 0.015(4) -0.010(4) C27A 0.120(8) 0.073(6) 0.094(6) 0.008(5) 0.021(6) -0.001(5) C27' 0.227(15) 0.058(7) 0.115(9) -0.005(5) 0.045(9) 0.000(7) O27 0.293(14) 0.097(6) 0.141(7) 0.007(5) 0.076(8) 0.052(7) C27B 0.154(11) 0.082(7) 0.146(10) 0.022(7) -0.010(8) -0.014(7) C27G 0.169(13) 0.125(12) 0.136(11) 0.020(9) -0.025(9) -0.015(10) C27D 0.28(2) 0.203(19) 0.137(13) -0.026(13) -0.050(15) -0.067(17) C27E 0.31(3) 0.24(2) 0.133(13) 0.001(14) -0.075(16) -0.02(2) C27F 0.23(3) 0.15(2) 0.54(6) 0.03(3) -0.16(3) -0.03(2) C27H 0.18(2) 0.21(3) 0.58(7) 0.01(4) -0.10(3) 0.04(2) C27I 0.23(2) 0.175(17) 0.155(13) 0.046(12) 0.001(13) 0.061(15) N28 0.307(16) 0.070(6) 0.141(8) 0.008(5) 0.122(10) 0.007(7) C28A 0.34(3) 0.143(15) 0.153(14) -0.025(11) 0.130(17) 0.000(16) C28' 0.80(9) 0.133(17) 0.076(14) -0.030(12) 0.09(3) -0.06(3) O28 1.19(11) 0.83(8) 0.28(3) 0.21(4) 0.46(5) 0.56(8) C28B 0.28(4) 0.26(4) 0.34(4) 0.15(3) 0.01(3) 0.01(3) C28G 0.32(5) 0.27(4) 0.46(6) -0.02(4) 0.22(4) -0.08(3) C28D 0.58(7) 0.35(4) 0.38(5) 0.21(4) 0.34(5) 0.13(4) O2M 0.42(3) 0.54(4) 0.161(13) 0.051(18) 0.010(17) -0.28(3) C2M 0.53(5) 0.23(2) 0.094(12) 0.038(13) 0.008(19) -0.05(3) O1W 0.201(12) 0.147(10) 0.44(2) -0.081(12) 0.092(14) -0.055(9) _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 C11 O1 1.484(13) . ? C11 C13 1.485(18) . ? C11 C14 1.512(18) . ? C11 C12 1.512(19) . ? O1 C10' 1.343(12) . ? C10' O10 1.199(11) . ? C10' N11 1.370(13) . ? N11 C11A 1.431(12) . ? C11A C11B 1.494(15) . ? C11A C11' 1.538(12) . ? C11' O11 1.245(9) . ? C11' N12 1.337(10) . ? C11B C11G 1.394(16) . ? C11G C11D 1.546(19) . ? C11G C11E 1.59(2) . ? N12 C12A 1.453(11) . ? C12A C12' 1.500(11) . ? C12A C12B 1.548(13) . ? C12' O12 1.232(9) . ? C12' N13 1.338(10) . ? C12B C12G 1.481(12) . ? C12G C12D 1.360(13) . ? C12G C12I 1.411(13) . ? C12D C12E 1.37(2) . ? C12E C12F 1.38(3) . ? C12F C12H 1.37(2) . ? C12H C12I 1.377(16) . ? N13 C13A 1.486(10) . ? C13A C13B 1.489(13) . ? C13A C13' 1.601(14) . ? C13' O13 1.230(10) . ? C13' N14 1.306(12) . ? C13B C13G 1.526(16) . ? C13B C13D 1.575(18) . ? N14 C14D 1.483(13) . ? N14 C14A 1.516(14) . ? C14A C14' 1.509(16) . ? C14A C14B 1.572(15) . ? C14' O14 1.249(12) . ? C14' N15 1.333(14) . ? C14B C14G 1.54(2) . ? C14G C14D 1.559(17) . ? N15 C15A 1.447(14) . ? N15 C15D 1.497(13) . ? C15A C15' 1.471(18) . ? C15A C15B 1.546(17) . ? C15' O15 1.216(14) . ? C15' N16 1.317(14) . ? C15B C15G 1.488(17) . ? C15G C15D 1.488(16) . ? N16 C16A 1.480(13) . ? C16A C16' 1.503(13) . ? C16A C16B 1.508(14) . ? C16' O16 1.218(10) . ? C16' N17 1.338(11) . ? C16B C16G 1.458(18) . ? C16G C16E 1.53(3) . ? C16G C16D 1.53(3) . ? N17 C17A 1.456(11) . ? C17A C17' 1.510(13) . ? C17A C17B 1.525(12) . ? C17' O17 1.231(9) . ? C17' N18 1.341(11) . ? C17B C17G 1.494(13) . ? C17G C17D 1.349(13) . ? C17G C17I 1.360(14) . ? C17D C17E 1.360(19) . ? C17E C17F 1.396(19) . ? C17F C17H 1.323(15) . ? C17H C17I 1.329(15) . ? N18 C18A 1.478(12) . ? C18A C18' 1.516(19) . ? C18A C18B 1.537(15) . ? C18' O18 1.182(16) . ? C18' O1M 1.324(15) . ? C18B C18D 1.521(16) . ? C18B C18G 1.485(18) . ? O1M C1M 1.47(2) . ? C21 O2 1.41(2) . ? C21 C24 1.41(3) . ? C21 C23 1.43(3) . ? C21 C22 1.60(4) . ? O2 C20' 1.304(17) . ? C20' O20 1.179(15) . ? C20' N21 1.44(2) . ? N21 C21A 1.457(17) . ? C21A C21B 1.45(2) . ? C21A C21' 1.516(15) . ? C21' O21 1.223(11) . ? C21' N22 1.333(13) . ? C21B C21G 1.33(3) . ? C21G C21D 1.57(4) . ? C21G C21E 1.62(4) . ? N22 C22A 1.446(11) . ? C22A C22' 1.482(13) . ? C22A C22B 1.518(15) . ? C22' O22 1.232(9) . ? C22' N23 1.355(11) . ? C22B C22G 1.546(14) . ? C22G C22I 1.360(16) . ? C22G C22D 1.335(16) . ? C22D C22E 1.36(2) . ? C22E C22F 1.21(3) . ? C22F C22H 1.41(3) . ? C22H C22I 1.48(2) . ? N23 C23A 1.448(11) . ? C23A C23' 1.508(14) . ? C23A C23B 1.530(15) . ? C23' O23 1.248(10) . ? C23' N24 1.399(13) . ? C23B C23G 1.482(18) . ? C23B C23D 1.529(19) . ? N24 C24A 1.460(13) . ? N24 C24D 1.435(11) . ? C24A C24B 1.537(15) . ? C24A C24' 1.521(12) . ? C24' O24 1.237(10) . ? C24' N25 1.302(10) . ? C24B C24G 1.539(17) . ? C24G C24D 1.486(18) . ? N25 C25A 1.432(10) . ? N25 C25D 1.507(11) . ? C25A C25' 1.506(13) . ? C25A C25B 1.532(12) . ? C25' O25 1.230(10) . ? C25' N26 1.359(12) . ? C25B C25G 1.468(14) . ? C25G C25D 1.515(12) . ? N26 C26A 1.443(11) . ? C26A C26' 1.449(13) . ? C26A C26B 1.544(14) . ? C26' O26 1.271(10) . ? C26' N27 1.338(11) . ? C26B C26G 1.550(17) . ? C26G C26D 1.54(2) . ? C26G C26E 1.51(2) . ? N27 C27A 1.466(12) . ? C27A C27B 1.543(15) . ? C27A C27' 1.565(17) . ? C27' O27 1.197(14) . ? C27' N28 1.317(14) . ? C27B C27G 1.507(14) . ? C27G C27D 1.3900 . ? C27G C27I 1.3900 . ? C27D C27E 1.3900 . ? C27E C27F 1.3900 . ? C27F C27H 1.3900 . ? C27H C27I 1.3900 . ? N28 C28A 1.48(2) . ? C28A C28' 1.60(4) . ? C28A C28B 1.84(4) . ? C28' O2M 1.31(2) . ? C28' O28 1.259(18) . ? C28B C28D 1.20(4) . ? C28B C28G 1.38(4) . ? O2M C2M 1.435(17) . ? 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 C11 C13 109.2(11) . . ? O1 C11 C14 110.6(11) . . ? C13 C11 C14 112.1(12) . . ? O1 C11 C12 102.3(10) . . ? C13 C11 C12 109.7(14) . . ? C14 C11 C12 112.4(14) . . ? C10' O1 C11 120.8(9) . . ? O10 C10' O1 128.5(11) . . ? O10 C10' N11 122.2(11) . . ? O1 C10' N11 109.2(9) . . ? C10' N11 C11A 124.3(8) . . ? N11 C11A C11B 111.2(9) . . ? N11 C11A C11' 106.1(7) . . ? C11B C11A C11' 111.1(8) . . ? O11 C11' N12 122.9(8) . . ? O11 C11' C11A 118.3(8) . . ? N12 C11' C11A 118.8(7) . . ? C11G C11B C11A 120.9(10) . . ? C11B C11G C11D 114.3(12) . . ? C11B C11G C11E 112.6(13) . . ? C11D C11G C11E 102.7(14) . . ? C11' N12 C12A 122.4(7) . . ? N12 C12A C12' 111.0(7) . . ? N12 C12A C12B 110.9(7) . . ? C12' C12A C12B 107.9(7) . . ? O12 C12' N13 123.5(8) . . ? O12 C12' C12A 123.2(7) . . ? N13 C12' C12A 113.2(7) . . ? C12G C12B C12A 113.3(7) . . ? C12D C12G C12I 118.7(10) . . ? C12D C12G C12B 120.0(10) . . ? C12I C12G C12B 121.4(8) . . ? C12E C12D C12G 121.8(13) . . ? C12F C12E C12D 120.2(15) . . ? C12E C12F C12H 118.6(15) . . ? C12I C12H C12F 121.6(15) . . ? C12H C12I C12G 119.0(11) . . ? C12' N13 C13A 123.7(7) . . ? N13 C13A C13B 113.3(8) . . ? N13 C13A C13' 103.0(7) . . ? C13B C13A C13' 109.1(8) . . ? O13 C13' N14 124.0(10) . . ? O13 C13' C13A 119.5(9) . . ? N14 C13' C13A 116.4(8) . . ? C13A C13B C13G 110.8(10) . . ? C13A C13B C13D 107.5(10) . . ? C13G C13B C13D 107.1(11) . . ? C13' N14 C14D 129.7(10) . . ? C13' N14 C14A 116.0(8) . . ? C14D N14 C14A 114.2(8) . . ? N14 C14A C14' 110.1(9) . . ? N14 C14A C14B 101.2(9) . . ? C14' C14A C14B 112.4(10) . . ? O14 C14' N15 122.7(11) . . ? O14 C14' C14A 119.4(11) . . ? N15 C14' C14A 117.7(10) . . ? C14G C14B C14A 106.0(11) . . ? C14B C14G C14D 103.7(12) . . ? N14 C14D C14G 102.0(11) . . ? C14' N15 C15A 119.1(9) . . ? C14' N15 C15D 128.4(10) . . ? C15A N15 C15D 112.4(9) . . ? N15 C15A C15' 114.3(10) . . ? N15 C15A C15B 101.6(10) . . ? C15' C15A C15B 111.3(12) . . ? O15 C15' N16 122.7(14) . . ? O15 C15' C15A 118.5(13) . . ? N16 C15' C15A 118.8(11) . . ? C15G C15B C15A 101.5(11) . . ? C15B C15G C15D 106.4(11) . . ? N15 C15D C15G 101.5(10) . . ? C15' N16 C16A 123.0(10) . . ? C16' C16A N16 109.5(8) . . ? C16' C16A C16B 111.9(9) . . ? N16 C16A C16B 111.0(8) . . ? O16 C16' N17 123.6(9) . . ? O16 C16' C16A 121.7(8) . . ? N17 C16' C16A 114.7(8) . . ? C16A C16B C16G 119.6(12) . . ? C16E C16G C16B 110.3(19) . . ? C16E C16G C16D 107.4(18) . . ? C16B C16G C16D 110.4(17) . . ? C16' N17 C17A 123.2(7) . . ? N17 C17A C17' 108.5(7) . . ? N17 C17A C17B 106.6(7) . . ? C17' C17A C17B 112.3(7) . . ? O17 C17' N18 122.7(9) . . ? O17 C17' C17A 120.0(9) . . ? N18 C17' C17A 117.2(7) . . ? C17A C17B C17G 117.5(8) . . ? C17D C17G C17I 114.8(10) . . ? C17D C17G C17B 119.0(10) . . ? C17I C17G C17B 125.9(8) . . ? C17G C17D C17E 123.3(12) . . ? C17D C17E C17F 118.4(13) . . ? C17H C17F C17E 117.6(12) . . ? C17F C17H C17I 121.0(12) . . ? C17G C17I C17H 123.7(10) . . ? C17' N18 C18A 122.5(7) . . ? C18' C18A N18 108.3(9) . . ? C18' C18A C18B 113.7(10) . . ? N18 C18A C18B 112.4(10) . . ? O18 C18' O1M 124.9(16) . . ? O18 C18' C18A 127.5(13) . . ? O1M C18' C18A 107.5(14) . . ? C18D C18B C18A 111.1(10) . . ? C18D C18B C18G 112.2(13) . . ? C18A C18B C18G 112.3(11) . . ? C18' O1M C1M 112.0(15) . . ? O2 C21 C24 102(2) . . ? O2 C21 C23 108.9(19) . . ? C24 C21 C23 123(3) . . ? O2 C21 C22 107(3) . . ? C24 C21 C22 112(2) . . ? C23 C21 C22 103(3) . . ? C20' O2 C21 121.0(15) . . ? O20 C20' O2 131.4(19) . . ? O20 C20' N21 117.6(16) . . ? O2 C20' N21 110.7(13) . . ? C20' N21 C21A 127.3(11) . . ? C21B C21A C21' 111.0(15) . . ? C21B C21A N21 108.8(14) . . ? C21' C21A N21 110.2(10) . . ? O21 C21' N22 124.5(10) . . ? O21 C21' C21A 118.7(11) . . ? N22 C21' C21A 116.7(9) . . ? C21G C21B C21A 129(2) . . ? C21B C21G C21D 109(3) . . ? C21B C21G C21E 115(3) . . ? C21D C21G C21E 94(2) . . ? C21' N22 C22A 121.2(8) . . ? N22 C22A C22' 112.8(7) . . ? N22 C22A C22B 108.9(8) . . ? C22' C22A C22B 108.2(8) . . ? O22 C22' N23 123.1(9) . . ? O22 C22' C22A 121.0(9) . . ? N23 C22' C22A 115.5(7) . . ? C22A C22B C22G 113.3(9) . . ? C22I C22G C22D 120.9(12) . . ? C22I C22G C22B 119.4(11) . . ? C22D C22G C22B 119.6(11) . . ? C22E C22D C22G 122.2(17) . . ? C22D C22E C22F 120(2) . . ? C22E C22F C22H 124(2) . . ? C22F C22H C22I 116.1(18) . . ? C22G C22I C22H 115.6(15) . . ? C22' N23 C23A 124.0(7) . . ? N23 C23A C23' 104.7(7) . . ? N23 C23A C23B 112.0(9) . . ? C23' C23A C23B 110.4(8) . . ? O23 C23' N24 119.4(10) . . ? O23 C23' C23A 121.6(10) . . ? N24 C23' C23A 118.9(8) . . ? C23G C23B C23D 115.3(13) . . ? C23G C23B C23A 110.2(11) . . ? C23D C23B C23A 109.0(10) . . ? C23' N24 C24A 119.2(7) . . ? C23' N24 C24D 126.1(9) . . ? C24A N24 C24D 113.4(9) . . ? N24 C24A C24B 103.4(8) . . ? N24 C24A C24' 110.4(8) . . ? C24B C24A C24' 112.7(9) . . ? O24 C24' N25 121.8(8) . . ? O24 C24' C24A 117.2(8) . . ? N25 C24' C24A 120.9(8) . . ? C24A C24B C24G 103.2(10) . . ? C24D C24G C24B 104.6(10) . . ? N24 C24D C24G 102.2(10) . . ? C24' N25 C25A 121.9(7) . . ? C24' N25 C25D 126.9(7) . . ? C25A N25 C25D 111.2(6) . . ? N25 C25A C25' 115.9(8) . . ? N25 C25A C25B 104.3(6) . . ? C25' C25A C25B 109.3(7) . . ? O25 C25' N26 120.4(9) . . ? O25 C25' C25A 121.0(10) . . ? N26 C25' C25A 118.5(7) . . ? C25G C25B C25A 103.5(8) . . ? C25B C25G C25D 106.8(8) . . ? C25G C25D N25 102.4(8) . . ? C25' N26 C26A 121.4(7) . . ? N26 C26A C26' 113.1(7) . . ? N26 C26A C26B 106.2(8) . . ? C26' C26A C26B 111.9(9) . . ? O26 C26' N27 118.0(9) . . ? O26 C26' C26A 123.7(9) . . ? N27 C26' C26A 118.3(8) . . ? C26A C26B C26G 114.2(10) . . ? C26D C26G C26B 109.0(14) . . ? C26D C26G C26E 109.6(15) . . ? C26B C26G C26E 108.6(13) . . ? C26' N27 C27A 125.6(8) . . ? N27 C27A C27B 107.8(8) . . ? N27 C27A C27' 109.7(9) . . ? C27B C27A C27' 109.0(10) . . ? O27 C27' N28 126.5(14) . . ? O27 C27' C27A 119.2(11) . . ? N28 C27' C27A 114.2(11) . . ? C27A C27B C27G 113.2(9) . . ? C27D C27G C27I 120.0 . . ? C27D C27G C27B 121.5(11) . . ? C27I C27G C27B 118.5(11) . . ? C27G C27D C27E 120.0 . . ? C27D C27E C27F 120.0 . . ? C27H C27F C27E 120.0 . . ? C27I C27H C27F 120.0 . . ? C27H C27I C27G 120.0 . . ? C27' N28 C28A 119.6(13) . . ? N28 C28A C28' 99.1(19) . . ? N28 C28A C28B 107.0(18) . . ? C28' C28A C28B 123.0(18) . . ? O2M C28' O28 122(4) . . ? O2M C28' C28A 130(2) . . ? O28 C28' C28A 108(3) . . ? C28D C28B C28G 145(5) . . ? C28D C28B C28A 101(4) . . ? C28G C28B C28A 103(3) . . ? C28' O2M C2M 128(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 C13 C11 O1 C10' -64.4(15) . . . . ? C14 C11 O1 C10' 59.4(15) . . . . ? C12 C11 O1 C10' 179.3(13) . . . . ? C11 O1 C10' O10 -0.6(18) . . . . ? C11 O1 C10' N11 176.0(10) . . . . ? O10 C10' N11 C11A -5.8(17) . . . . ? O1 C10' N11 C11A 177.2(9) . . . . ? C10' N11 C11A C11B 105.6(11) . . . . ? C10' N11 C11A C11' -133.4(10) . . . . ? N11 C11A C11' O11 -48.1(11) . . . . ? C11B C11A C11' O11 73.0(11) . . . . ? N11 C11A C11' N12 132.3(8) . . . . ? C11B C11A C11' N12 -106.6(9) . . . . ? N11 C11A C11B C11G -175.0(11) . . . . ? C11' C11A C11B C11G 67.0(14) . . . . ? C11A C11B C11G C11D 63.2(19) . . . . ? C11A C11B C11G C11E 179.9(13) . . . . ? O11 C11' N12 C12A 8.5(13) . . . . ? C11A C11' N12 C12A -171.9(7) . . . . ? C11' N12 C12A C12' -137.3(8) . . . . ? C11' N12 C12A C12B 102.8(9) . . . . ? N12 C12A C12' O12 -40.0(12) . . . . ? C12B C12A C12' O12 81.7(11) . . . . ? N12 C12A C12' N13 143.9(8) . . . . ? C12B C12A C12' N13 -94.4(9) . . . . ? N12 C12A C12B C12G -68.5(9) . . . . ? C12' C12A C12B C12G 169.8(7) . . . . ? C12A C12B C12G C12D -94.0(10) . . . . ? C12A C12B C12G C12I 84.8(11) . . . . ? C12I C12G C12D C12E 1.6(16) . . . . ? C12B C12G C12D C12E -179.6(11) . . . . ? C12G C12D C12E C12F -3(2) . . . . ? C12D C12E C12F C12H 1(3) . . . . ? C12E C12F C12H C12I 2(2) . . . . ? C12F C12H C12I C12G -3.3(19) . . . . ? C12D C12G C12I C12H 1.4(15) . . . . ? C12B C12G C12I C12H -177.4(10) . . . . ? O12 C12' N13 C13A -13.4(15) . . . . ? C12A C12' N13 C13A 162.7(8) . . . . ? C12' N13 C13A C13B 131.1(10) . . . . ? C12' N13 C13A C13' -111.2(9) . . . . ? N13 C13A C13' O13 -82.2(9) . . . . ? C13B C13A C13' O13 38.4(11) . . . . ? N13 C13A C13' N14 94.0(9) . . . . ? C13B C13A C13' N14 -145.4(9) . . . . ? N13 C13A C13B C13G -179.6(10) . . . . ? C13' C13A C13B C13G 66.3(12) . . . . ? N13 C13A C13B C13D -62.8(12) . . . . ? C13' C13A C13B C13D -176.9(9) . . . . ? O13 C13' N14 C14D -178.2(11) . . . . ? C13A C13' N14 C14D 5.9(15) . . . . ? O13 C13' N14 C14A 2.7(14) . . . . ? C13A C13' N14 C14A -173.3(8) . . . . ? C13' N14 C14A C14' 59.2(11) . . . . ? C14D N14 C14A C14' -120.1(10) . . . . ? C13' N14 C14A C14B 178.3(9) . . . . ? C14D N14 C14A C14B -1.0(13) . . . . ? N14 C14A C14' O14 49.2(13) . . . . ? C14B C14A C14' O14 -62.8(15) . . . . ? N14 C14A C14' N15 -125.6(10) . . . . ? C14B C14A C14' N15 122.4(12) . . . . ? N14 C14A C14B C14G 22.5(14) . . . . ? C14' C14A C14B C14G 139.9(12) . . . . ? C14A C14B C14G C14D -35.4(16) . . . . ? C13' N14 C14D C14G 160.6(12) . . . . ? C14A N14 C14D C14G -20.2(15) . . . . ? C14B C14G C14D N14 33.2(16) . . . . ? O14 C14' N15 C15A 7.0(17) . . . . ? C14A C14' N15 C15A -178.4(10) . . . . ? O14 C14' N15 C15D -176.7(11) . . . . ? C14A C14' N15 C15D -2.1(18) . . . . ? C14' N15 C15A C15' -82.9(14) . . . . ? C15D N15 C15A C15' 100.3(12) . . . . ? C14' N15 C15A C15B 157.2(11) . . . . ? C15D N15 C15A C15B -19.7(14) . . . . ? N15 C15A C15' O15 175.5(11) . . . . ? C15B C15A C15' O15 -70.1(16) . . . . ? N15 C15A C15' N16 -6.1(16) . . . . ? C15B C15A C15' N16 108.3(13) . . . . ? N15 C15A C15B C15G 35.9(14) . . . . ? C15' C15A C15B C15G -86.2(13) . . . . ? C15A C15B C15G C15D -41.0(14) . . . . ? C14' N15 C15D C15G 178.9(12) . . . . ? C15A N15 C15D C15G -4.6(13) . . . . ? C15B C15G C15D N15 28.6(13) . . . . ? O15 C15' N16 C16A 2.3(18) . . . . ? C15A C15' N16 C16A -176.0(10) . . . . ? C15' N16 C16A C16' -85.7(11) . . . . ? C15' N16 C16A C16B 150.3(10) . . . . ? N16 C16A C16' O16 -62.9(13) . . . . ? C16B C16A C16' O16 60.5(14) . . . . ? N16 C16A C16' N17 117.8(9) . . . . ? C16B C16A C16' N17 -118.8(10) . . . . ? C16' C16A C16B C16G 171.0(13) . . . . ? N16 C16A C16B C16G -66.3(15) . . . . ? C16A C16B C16G C16E -63(2) . . . . ? C16A C16B C16G C16D 178.5(16) . . . . ? O16 C16' N17 C17A -4.8(16) . . . . ? C16A C16' N17 C17A 174.5(9) . . . . ? C16' N17 C17A C17' -84.2(10) . . . . ? C16' N17 C17A C17B 154.5(9) . . . . ? N17 C17A C17' O17 -59.1(11) . . . . ? C17B C17A C17' O17 58.5(12) . . . . ? N17 C17A C17' N18 117.8(9) . . . . ? C17B C17A C17' N18 -124.5(8) . . . . ? N17 C17A C17B C17G -174.8(8) . . . . ? C17' C17A C17B C17G 66.4(10) . . . . ? C17A C17B C17G C17D -145.0(11) . . . . ? C17A C17B C17G C17I 42.2(14) . . . . ? C17I C17G C17D C17E -3(2) . . . . ? C17B C17G C17D C17E -176.3(17) . . . . ? C17G C17D C17E C17F 8(3) . . . . ? C17D C17E C17F C17H -12(3) . . . . ? C17E C17F C17H C17I 12(2) . . . . ? C17D C17G C17I C17H 2.0(19) . . . . ? C17B C17G C17I C17H 175.1(12) . . . . ? C17F C17H C17I C17G -7(2) . . . . ? O17 C17' N18 C18A 7.8(15) . . . . ? C17A C17' N18 C18A -169.0(9) . . . . ? C17' N18 C18A C18' -125.4(10) . . . . ? C17' N18 C18A C18B 108.2(10) . . . . ? N18 C18A C18' O18 -12.4(18) . . . . ? C18B C18A C18' O18 113.3(15) . . . . ? N18 C18A C18' O1M 171.1(10) . . . . ? C18B C18A C18' O1M -63.2(13) . . . . ? C18' C18A C18B C18D -63.7(14) . . . . ? N18 C18A C18B C18D 59.8(13) . . . . ? C18' C18A C18B C18G 169.8(12) . . . . ? N18 C18A C18B C18G -66.7(14) . . . . ? O18 C18' O1M C1M 0(2) . . . . ? C18A C18' O1M C1M 176.5(14) . . . . ? C24 C21 O2 C20' -173(2) . . . . ? C23 C21 O2 C20' 55(3) . . . . ? C22 C21 O2 C20' -56(3) . . . . ? C21 O2 C20' O20 -5(3) . . . . ? C21 O2 C20' N21 168(2) . . . . ? O20 C20' N21 C21A -14(2) . . . . ? O2 C20' N21 C21A 171.5(12) . . . . ? C20' N21 C21A C21B 121.0(17) . . . . ? C20' N21 C21A C21' -117.2(16) . . . . ? C21B C21A C21' O21 69.0(16) . . . . ? N21 C21A C21' O21 -51.5(17) . . . . ? C21B C21A C21' N22 -114.7(14) . . . . ? N21 C21A C21' N22 124.7(12) . . . . ? C21' C21A C21B C21G 74(3) . . . . ? N21 C21A C21B C21G -164(3) . . . . ? C21A C21B C21G C21D 67(4) . . . . ? C21A C21B C21G C21E 172(2) . . . . ? O21 C21' N22 C22A 3.0(18) . . . . ? C21A C21' N22 C22A -173.0(10) . . . . ? C21' N22 C22A C22' -130.2(11) . . . . ? C21' N22 C22A C22B 109.6(10) . . . . ? N22 C22A C22' O22 -41.6(15) . . . . ? C22B C22A C22' O22 78.9(12) . . . . ? N22 C22A C22' N23 145.5(9) . . . . ? C22B C22A C22' N23 -93.9(11) . . . . ? N22 C22A C22B C22G -70.9(10) . . . . ? C22' C22A C22B C22G 166.2(8) . . . . ? C22A C22B C22G C22I 88.8(14) . . . . ? C22A C22B C22G C22D -88.6(15) . . . . ? C22I C22G C22D C22E 6(3) . . . . ? C22B C22G C22D C22E -176.5(19) . . . . ? C22G C22D C22E C22F -7(4) . . . . ? C22D C22E C22F C22H 7(5) . . . . ? C22E C22F C22H C22I -7(4) . . . . ? C22D C22G C22I C22H -6(2) . . . . ? C22B C22G C22I C22H 176.7(14) . . . . ? C22F C22H C22I C22G 6(3) . . . . ? O22 C22' N23 C23A -8.7(17) . . . . ? C22A C22' N23 C23A 164.0(9) . . . . ? C22' N23 C23A C23' -111.5(10) . . . . ? C22' N23 C23A C23B 128.9(10) . . . . ? N23 C23A C23' O23 -81.8(10) . . . . ? C23B C23A C23' O23 38.8(12) . . . . ? N23 C23A C23' N24 94.7(9) . . . . ? C23B C23A C23' N24 -144.7(9) . . . . ? N23 C23A C23B C23G 174.5(9) . . . . ? C23' C23A C23B C23G 58.3(12) . . . . ? N23 C23A C23B C23D -58.0(12) . . . . ? C23' C23A C23B C23D -174.2(10) . . . . ? O23 C23' N24 C24A 10.8(13) . . . . ? C23A C23' N24 C24A -165.7(8) . . . . ? O23 C23' N24 C24D 176.9(9) . . . . ? C23A C23' N24 C24D 0.3(14) . . . . ? C23' N24 C24A C24B 172.0(8) . . . . ? C24D N24 C24A C24B 4.2(11) . . . . ? C23' N24 C24A C24' 51.2(11) . . . . ? C24D N24 C24A C24' -116.5(9) . . . . ? N24 C24A C24' O24 53.1(12) . . . . ? C24B C24A C24' O24 -61.9(13) . . . . ? N24 C24A C24' N25 -126.4(10) . . . . ? C24B C24A C24' N25 118.6(11) . . . . ? N24 C24A C24B C24G 18.0(11) . . . . ? C24' C24A C24B C24G 137.2(10) . . . . ? C24A C24B C24G C24D -33.7(13) . . . . ? C23' N24 C24D C24G 167.9(10) . . . . ? C24A N24 C24D C24G -25.4(13) . . . . ? C24B C24G C24D N24 35.7(13) . . . . ? O24 C24' N25 C25A 1.9(15) . . . . ? C24A C24' N25 C25A -178.7(9) . . . . ? O24 C24' N25 C25D -179.5(10) . . . . ? C24A C24' N25 C25D -0.1(16) . . . . ? C24' N25 C25A C25' -77.9(11) . . . . ? C25D N25 C25A C25' 103.4(9) . . . . ? C24' N25 C25A C25B 162.0(9) . . . . ? C25D N25 C25A C25B -16.8(11) . . . . ? N25 C25A C25' O25 170.3(8) . . . . ? C25B C25A C25' O25 -72.2(11) . . . . ? N25 C25A C25' N26 -14.8(11) . . . . ? C25B C25A C25' N26 102.7(9) . . . . ? N25 C25A C25B C25G 31.3(10) . . . . ? C25' C25A C25B C25G -93.3(9) . . . . ? C25A C25B C25G C25D -34.4(12) . . . . ? C25B C25G C25D N25 24.0(12) . . . . ? C24' N25 C25D C25G 177.6(10) . . . . ? C25A N25 C25D C25G -3.7(12) . . . . ? O25 C25' N26 C26A -2.7(13) . . . . ? C25A C25' N26 C26A -177.6(7) . . . . ? C25' N26 C26A C26' -78.7(10) . . . . ? C25' N26 C26A C26B 158.1(8) . . . . ? N26 C26A C26' O26 -58.3(13) . . . . ? C26B C26A C26' O26 61.7(12) . . . . ? N26 C26A C26' N27 120.1(9) . . . . ? C26B C26A C26' N27 -119.9(10) . . . . ? N26 C26A C26B C26G 180.0(10) . . . . ? C26' C26A C26B C26G 56.1(12) . . . . ? C26A C26B C26G C26D 74.7(17) . . . . ? C26A C26B C26G C26E -166.0(14) . . . . ? O26 C26' N27 C27A -5.6(15) . . . . ? C26A C26' N27 C27A 175.9(9) . . . . ? C26' N27 C27A C27B 158.3(11) . . . . ? C26' N27 C27A C27' -83.2(12) . . . . ? N27 C27A C27' O27 -52.8(16) . . . . ? C27B C27A C27' O27 65.0(16) . . . . ? N27 C27A C27' N28 129.0(12) . . . . ? C27B C27A C27' N28 -113.2(12) . . . . ? N27 C27A C27B C27G 178.9(11) . . . . ? C27' C27A C27B C27G 60.0(14) . . . . ? C27A C27B C27G C27D -103.7(12) . . . . ? C27A C27B C27G C27I 78.0(14) . . . . ? C27I C27G C27D C27E 0.0 . . . . ? C27B C27G C27D C27E -178.3(12) . . . . ? C27G C27D C27E C27F 0.0 . . . . ? C27D C27E C27F C27H 0.0 . . . . ? C27E C27F C27H C27I 0.0 . . . . ? C27F C27H C27I C27G 0.0 . . . . ? C27D C27G C27I C27H 0.0 . . . . ? C27B C27G C27I C27H 178.3(12) . . . . ? O27 C27' N28 C28A 6(3) . . . . ? C27A C27' N28 C28A -175.6(15) . . . . ? C27' N28 C28A C28' -125.5(16) . . . . ? C27' N28 C28A C28B 105.7(18) . . . . ? N28 C28A C28' O2M -3(4) . . . . ? C28B C28A C28' O2M 114(4) . . . . ? N28 C28A C28' O28 174(3) . . . . ? C28B C28A C28' O28 -69(4) . . . . ? N28 C28A C28B C28D 75(3) . . . . ? C28' C28A C28B C28D -38(4) . . . . ? N28 C28A C28B C28G -79(3) . . . . ? C28' C28A C28B C28G 168(3) . . . . ? O28 C28' O2M C2M 3(6) . . . . ? C28A C28' O2M C2M 180(2) . . . . ? _diffrn_measured_fraction_theta_max 0.936 _diffrn_reflns_theta_full 71.83 _diffrn_measured_fraction_theta_full 0.936 _refine_diff_density_max 0.277 _refine_diff_density_min -0.208 _refine_diff_density_rms 0.053 data_DPPV8 _database_code_depnum_ccdc_archive 'CCDC 821277' #TrackingRef 'DPPV8.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; t-Butyloxycarbonyl-leucyl-valyl-valyl-D-prolyl-prolyl-leucyl -valyl-valyl-methyl ester ; _chemical_name_common Boc-Leu-Val-Val-D-Pro-Pro-Leu-Val-Val-OMe _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H84 N8 O11' _chemical_formula_weight 949.23 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 9.922(3) _cell_length_b 11.229(4) _cell_length_c 26.423(9) _cell_angle_alpha 87.146(6) _cell_angle_beta 89.440(6) _cell_angle_gamma 73.282(7) _cell_volume 2816.1(16) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plates _exptl_crystal_colour 'color less' _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.119 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1032 _exptl_absorpt_coefficient_mu 0.079 _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 ; BRUKER AXS SMART APEX CCD with Mo source ; _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22933 _diffrn_reflns_av_R_equivalents 0.1807 _diffrn_reflns_av_sigmaI/netI 0.3854 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 23.26 _reflns_number_total 7951 _reflns_number_gt 2285 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXD-97 (Schneider and Sheldrick, 2002)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. Diffraction data upto 0.90 A used in the LS refinement. The two molecules in the asymmetric unit were refined as two separate blocks. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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 'riding over the heavy atom' _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 -10(10) _refine_ls_number_reflns 7951 _refine_ls_number_parameters 1207 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.2671 _refine_ls_R_factor_gt 0.1043 _refine_ls_wR_factor_ref 0.2588 _refine_ls_wR_factor_gt 0.2187 _refine_ls_goodness_of_fit_ref 0.904 _refine_ls_restrained_S_all 0.904 _refine_ls_shift/su_max 1.199 _refine_ls_shift/su_mean 0.207 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C11 C 1.616(2) 1.213(3) -0.4497(9) 0.114(8) Uani 1 1 d . . . C12 C 1.458(3) 1.265(2) -0.4483(11) 0.196(12) Uani 1 1 d . . . H12A H 1.4155 1.2119 -0.4655 0.294 Uiso 1 1 calc R . . H12B H 1.4311 1.3469 -0.4649 0.294 Uiso 1 1 calc R . . H12C H 1.4271 1.2709 -0.4138 0.294 Uiso 1 1 calc R . . C13 C 1.658(4) 1.198(3) -0.5121(10) 0.253(17) Uani 1 1 d . . . H13A H 1.5995 1.1552 -0.5278 0.379 Uiso 1 1 calc R . . H13B H 1.7548 1.1514 -0.5152 0.379 Uiso 1 1 calc R . . H13C H 1.6425 1.2791 -0.5284 0.379 Uiso 1 1 calc R . . C14 C 1.696(3) 1.277(3) -0.4265(8) 0.194(15) Uani 1 1 d . . . H14A H 1.7941 1.2318 -0.4289 0.291 Uiso 1 1 calc R . . H14B H 1.6706 1.2853 -0.3914 0.291 Uiso 1 1 calc R . . H14C H 1.6801 1.3579 -0.4429 0.291 Uiso 1 1 calc R . . O1 O 1.6538(13) 1.0777(18) -0.4330(4) 0.100(4) Uani 1 1 d . . . C10' C 1.592(2) 0.989(4) -0.4467(8) 0.113(9) Uani 1 1 d . . . O10 O 1.4828(15) 1.0144(13) -0.4735(6) 0.133(5) Uani 1 1 d . . . N11 N 1.6496(15) 0.866(2) -0.4278(5) 0.079(5) Uani 1 1 d . . . H11 H 1.7238 0.8547 -0.4095 0.095 Uiso 1 1 calc R . . C11A C 1.6086(19) 0.761(3) -0.4333(6) 0.092(7) Uani 1 1 d . . . H11A H 1.5301 0.7829 -0.4575 0.111 Uiso 1 1 calc R . . C11' C 1.5456(19) 0.7327(14) -0.3786(6) 0.063(5) Uani 1 1 d . . . O11 O 1.4270(11) 0.7188(11) -0.3766(4) 0.082(4) Uani 1 1 d . . . C11B C 1.707(2) 0.647(2) -0.4493(7) 0.152(11) Uani 1 1 d . . . H11B H 1.6650 0.5789 -0.4457 0.183 Uiso 1 1 calc R . . H11C H 1.7914 0.6258 -0.4284 0.183 Uiso 1 1 calc R . . C11G C 1.746(3) 0.667(4) -0.5070(9) 0.229(16) Uani 1 1 d . . . H11G H 1.7723 0.7425 -0.5179 0.274 Uiso 1 1 calc R . . C11D C 1.615(5) 0.632(5) -0.5368(12) 0.40(3) Uani 1 1 d . . . H11D H 1.5313 0.7002 -0.5358 0.599 Uiso 1 1 calc R . . H11E H 1.5987 0.5591 -0.5202 0.599 Uiso 1 1 calc R . . H11F H 1.6412 0.6150 -0.5714 0.599 Uiso 1 1 calc R . . C11E C 1.854(3) 0.532(3) -0.5162(11) 0.27(2) Uani 1 1 d . . . H11H H 1.9459 0.5291 -0.5044 0.410 Uiso 1 1 calc R . . H11I H 1.8572 0.5172 -0.5517 0.410 Uiso 1 1 calc R . . H11J H 1.8218 0.4693 -0.4979 0.410 Uiso 1 1 calc R . . N12 N 1.6313(12) 0.7140(12) -0.3393(5) 0.066(4) Uani 1 1 d . . . H12 H 1.7135 0.7232 -0.3444 0.079 Uiso 1 1 calc R . . C12A C 1.5995(15) 0.6806(17) -0.2903(6) 0.066(5) Uani 1 1 d . . . H12D H 1.4981 0.6906 -0.2908 0.080 Uiso 1 1 calc R . . C12' C 1.617(2) 0.7798(17) -0.2562(6) 0.070(5) Uani 1 1 d . . . O12 O 1.7412(13) 0.7845(10) -0.2505(3) 0.083(3) Uani 1 1 d . . . C12B C 1.669(2) 0.5417(18) -0.2708(7) 0.104(7) Uani 1 1 d . . . H12E H 1.7706 0.5275 -0.2680 0.125 Uiso 1 1 calc R . . C12G C 1.611(2) 0.5226(19) -0.2187(7) 0.156(9) Uani 1 1 d . . . H12F H 1.6354 0.5773 -0.1958 0.234 Uiso 1 1 calc R . . H12G H 1.6516 0.4378 -0.2065 0.234 Uiso 1 1 calc R . . H12H H 1.5109 0.5405 -0.2205 0.234 Uiso 1 1 calc R . . C12D C 1.6414(18) 0.4562(15) -0.3086(8) 0.122(8) Uani 1 1 d . . . H12I H 1.6843 0.4693 -0.3403 0.183 Uiso 1 1 calc R . . H12J H 1.5417 0.4729 -0.3134 0.183 Uiso 1 1 calc R . . H12K H 1.6806 0.3714 -0.2963 0.183 Uiso 1 1 calc R . . N13 N 1.5012(13) 0.8582(14) -0.2356(5) 0.067(4) Uani 1 1 d . . . H13 H 1.4204 0.8454 -0.2387 0.080 Uiso 1 1 calc R . . C13A C 1.5136(16) 0.9618(19) -0.2088(6) 0.071(5) Uani 1 1 d . . . H13D H 1.6120 0.9624 -0.2069 0.085 Uiso 1 1 calc R . . C13' C 1.456(2) 0.9388(16) -0.1548(6) 0.067(5) Uani 1 1 d . . . O13 O 1.3300(11) 0.9634(10) -0.1471(4) 0.072(3) Uani 1 1 d . . . C13B C 1.4196(17) 1.0865(17) -0.2326(6) 0.070(5) Uani 1 1 d . . . H13E H 1.3210 1.0863 -0.2305 0.085 Uiso 1 1 calc R . . C13G C 1.437(2) 1.1883(17) -0.2056(9) 0.136(9) Uani 1 1 d . . . H13F H 1.3747 1.2647 -0.2197 0.204 Uiso 1 1 calc R . . H13G H 1.5322 1.1909 -0.2084 0.204 Uiso 1 1 calc R . . H13H H 1.4141 1.1778 -0.1706 0.204 Uiso 1 1 calc R . . C13D C 1.4594(19) 1.1002(16) -0.2901(6) 0.110(6) Uani 1 1 d . . . H13I H 1.4446 1.0326 -0.3080 0.165 Uiso 1 1 calc R . . H13J H 1.5565 1.0985 -0.2926 0.165 Uiso 1 1 calc R . . H13K H 1.4014 1.1777 -0.3047 0.165 Uiso 1 1 calc R . . N14 N 1.5391(15) 0.8937(15) -0.1120(7) 0.092(5) Uani 1 1 d . . . C14A C 1.4968(19) 0.8478(19) -0.0687(7) 0.081(6) Uani 1 1 d . . . H14D H 1.4332 0.9132 -0.0494 0.097 Uiso 1 1 calc R . . C14' C 1.4265(18) 0.751(2) -0.0839(6) 0.068(5) Uani 1 1 d . . . O14 O 1.4816(12) 0.6658(13) -0.1099(5) 0.098(4) Uani 1 1 d . . . C14B C 1.636(2) 0.790(2) -0.0411(9) 0.143(10) Uani 1 1 d . . . H14E H 1.6273 0.8182 -0.0068 0.171 Uiso 1 1 calc R . . H14F H 1.6535 0.7001 -0.0388 0.171 Uiso 1 1 calc R . . C14G C 1.746(3) 0.816(3) -0.0629(8) 0.156(10) Uani 1 1 d . . . H14G H 1.8284 0.7441 -0.0598 0.187 Uiso 1 1 calc R . . H14H H 1.7667 0.8842 -0.0463 0.187 Uiso 1 1 calc R . . C14D C 1.7106(15) 0.853(2) -0.1201(7) 0.114(7) Uani 1 1 d . . . H14I H 1.7435 0.7838 -0.1419 0.137 Uiso 1 1 calc R . . H14J H 1.7444 0.9224 -0.1324 0.137 Uiso 1 1 calc R . . N15 N 1.2946(15) 0.7672(15) -0.0612(5) 0.084(4) Uani 1 1 d . . . C15A C 1.214(2) 0.676(2) -0.0718(7) 0.116(7) Uani 1 1 d . . . H15A H 1.2811 0.5936 -0.0755 0.139 Uiso 1 1 calc R . . C15' C 1.1230(17) 0.713(2) -0.1210(6) 0.083(6) Uani 1 1 d . . . O15 O 1.0475(16) 0.6455(15) -0.1293(5) 0.138(6) Uani 1 1 d . . . C15B C 1.143(3) 0.677(2) -0.0232(8) 0.149(10) Uani 1 1 d . . . H15B H 1.0667 0.6393 -0.0257 0.178 Uiso 1 1 calc R . . H15C H 1.2088 0.6294 0.0025 0.178 Uiso 1 1 calc R . . C15G C 1.0922(19) 0.799(3) -0.0108(8) 0.144(9) Uani 1 1 d . . . H15D H 1.0649 0.8043 0.0245 0.173 Uiso 1 1 calc R . . H15E H 1.0112 0.8416 -0.0317 0.173 Uiso 1 1 calc R . . C15D C 1.2238(15) 0.8590(17) -0.0219(7) 0.095(6) Uani 1 1 d . . . H15F H 1.1926 0.9442 -0.0357 0.115 Uiso 1 1 calc R . . H15G H 1.2825 0.8538 0.0078 0.115 Uiso 1 1 calc R . . N16 N 1.1320(14) 0.8094(15) -0.1475(4) 0.090(5) Uani 1 1 d . . . H16 H 1.1824 0.8545 -0.1374 0.108 Uiso 1 1 calc R . . C16A C 1.0532(17) 0.841(2) -0.1963(7) 0.090(6) Uani 1 1 d . . . H16A H 0.9616 0.8247 -0.1927 0.109 Uiso 1 1 calc R . . C16' C 1.128(2) 0.7792(17) -0.2414(6) 0.076(6) Uani 1 1 d . . . O16 O 1.2554(12) 0.7734(13) -0.2497(4) 0.108(5) Uani 1 1 d . . . C16B C 1.032(2) 0.991(3) -0.2014(7) 0.157(12) Uani 1 1 d . . . H16B H 0.9650 1.0308 -0.1760 0.188 Uiso 1 1 calc R . . H16C H 1.1206 1.0065 -0.1945 0.188 Uiso 1 1 calc R . . C16G C 0.981(2) 1.046(3) -0.2507(12) 0.163(12) Uani 1 1 d . . . H16G H 1.0401 1.0034 -0.2782 0.196 Uiso 1 1 calc R . . C16D C 0.976(5) 1.193(3) -0.2495(15) 0.47(4) Uani 1 1 d . . . H16D H 0.9453 1.2336 -0.2818 0.707 Uiso 1 1 calc R . . H16E H 1.0687 1.1988 -0.2422 0.707 Uiso 1 1 calc R . . H16F H 0.9123 1.2316 -0.2237 0.707 Uiso 1 1 calc R . . C16E C 0.838(4) 1.058(2) -0.2582(12) 0.265(19) Uani 1 1 d . . . H16H H 0.8111 1.0902 -0.2921 0.397 Uiso 1 1 calc R . . H16I H 0.7830 1.1150 -0.2346 0.397 Uiso 1 1 calc R . . H16J H 0.8210 0.9786 -0.2529 0.397 Uiso 1 1 calc R . . N17 N 1.0549(12) 0.7326(13) -0.2711(5) 0.068(4) Uani 1 1 d . . . H17 H 0.9701 0.7348 -0.2630 0.082 Uiso 1 1 calc R . . C17A C 1.1136(16) 0.6765(19) -0.3181(6) 0.061(4) Uani 1 1 d . . . H17A H 1.2147 0.6680 -0.3184 0.073 Uiso 1 1 calc R . . C17' C 1.045(2) 0.7654(16) -0.3610(6) 0.065(5) Uani 1 1 d . . . O17 O 0.9088(11) 0.7920(11) -0.3681(4) 0.086(4) Uani 1 1 d . . . C17B C 1.0935(19) 0.545(3) -0.3203(8) 0.120(8) Uani 1 1 d . . . H17B H 0.9910 0.5616 -0.3211 0.143 Uiso 1 1 calc R . . C17G C 1.135(3) 0.464(2) -0.2777(11) 0.219(14) Uani 1 1 d . . . H17C H 1.0906 0.5042 -0.2481 0.329 Uiso 1 1 calc R . . H17D H 1.2350 0.4420 -0.2739 0.329 Uiso 1 1 calc R . . H17E H 1.1064 0.3902 -0.2819 0.329 Uiso 1 1 calc R . . C17D C 1.137(2) 0.505(2) -0.3720(7) 0.119(7) Uani 1 1 d . . . H17F H 1.1193 0.4262 -0.3768 0.179 Uiso 1 1 calc R . . H17G H 1.2353 0.4959 -0.3763 0.179 Uiso 1 1 calc R . . H17H H 1.0838 0.5657 -0.3966 0.179 Uiso 1 1 calc R . . N18 N 1.1229(13) 0.8142(14) -0.3887(5) 0.076(4) Uani 1 1 d . . . H18 H 1.2121 0.7908 -0.3830 0.091 Uiso 1 1 calc R . . C18A C 1.0656(18) 0.9127(19) -0.4315(7) 0.087(6) Uani 1 1 d . . . H18A H 0.9690 0.9603 -0.4237 0.104 Uiso 1 1 calc R . . C18' C 1.066(3) 0.849(3) -0.4765(8) 0.112(8) Uani 1 1 d . . . O18 O 1.145(2) 0.762(2) -0.4910(9) 0.204(11) Uani 1 1 d . . . C18B C 1.160(2) 1.003(2) -0.4369(9) 0.109(7) Uani 1 1 d . . . H18B H 1.2560 0.9558 -0.4457 0.130 Uiso 1 1 calc R . . C18G C 1.161(2) 1.054(2) -0.3842(7) 0.152(10) Uani 1 1 d . . . H18C H 1.2068 0.9875 -0.3605 0.229 Uiso 1 1 calc R . . H18D H 1.0666 1.0918 -0.3736 0.229 Uiso 1 1 calc R . . H18E H 1.2119 1.1157 -0.3855 0.229 Uiso 1 1 calc R . . C18D C 1.106(2) 1.090(2) -0.4753(7) 0.140(9) Uani 1 1 d . . . H18F H 1.1153 1.0502 -0.5069 0.210 Uiso 1 1 calc R . . H18G H 1.1572 1.1514 -0.4770 0.210 Uiso 1 1 calc R . . H18H H 1.0088 1.1305 -0.4690 0.210 Uiso 1 1 calc R . . O1M O 0.944(2) 0.908(2) -0.5029(7) 0.198(9) Uani 1 1 d . . . C1M C 0.942(4) 0.877(3) -0.5551(12) 0.281(18) Uani 1 1 d . . . H1M1 H 0.8555 0.9251 -0.5707 0.421 Uiso 1 1 calc R . . H1M2 H 0.9499 0.7898 -0.5566 0.421 Uiso 1 1 calc R . . H1M3 H 1.0198 0.8945 -0.5727 0.421 Uiso 1 1 calc R . . C21 C 0.331(2) 0.475(2) 0.3496(13) 0.181(13) Uani 1 1 d . . . C22 C 0.1725(13) 0.5313(17) 0.3387(6) 0.106(7) Uani 1 1 d . . . H22A H 0.1584 0.5533 0.3031 0.159 Uiso 1 1 calc R . . H22B H 0.1366 0.6043 0.3577 0.159 Uiso 1 1 calc R . . H22C H 0.1239 0.4712 0.3483 0.159 Uiso 1 1 calc R . . C23 C 0.422(3) 0.555(2) 0.3238(18) 0.35(3) Uani 1 1 d . . . H23A H 0.5194 0.5174 0.3324 0.525 Uiso 1 1 calc R . . H23B H 0.3921 0.6378 0.3357 0.525 Uiso 1 1 calc R . . H23C H 0.4103 0.5580 0.2877 0.525 Uiso 1 1 calc R . . C24 C 0.318(3) 0.441(3) 0.4102(7) 0.24(2) Uani 1 1 d . . . H24A H 0.4101 0.4065 0.4245 0.353 Uiso 1 1 calc R . . H24B H 0.2653 0.3815 0.4145 0.353 Uiso 1 1 calc R . . H24C H 0.2700 0.5153 0.4270 0.353 Uiso 1 1 calc R . . O2 O 0.3618(11) 0.3599(12) 0.3266(4) 0.103(4) Uani 1 1 d . . . C20' C 0.4860(17) 0.281(2) 0.3267(7) 0.110(8) Uani 1 1 d . . . O20 O 0.5888(14) 0.2946(16) 0.3491(6) 0.167(7) Uani 1 1 d . . . N21 N 0.5017(13) 0.1760(14) 0.3006(4) 0.094(5) Uani 1 1 d . . . H21 H 0.4268 0.1697 0.2862 0.112 Uiso 1 1 calc R . . C21A C 0.6251(15) 0.0755(15) 0.2939(6) 0.083(6) Uani 1 1 d . . . H21A H 0.6930 0.0780 0.3202 0.099 Uiso 1 1 calc R . . C21' C 0.6871(14) 0.0919(12) 0.2452(5) 0.059(5) Uani 1 1 d . . . O21 O 0.8150(10) 0.0804(10) 0.2384(4) 0.088(4) Uani 1 1 d . . . C21B C 0.5907(17) -0.0441(14) 0.3011(6) 0.094(6) Uani 1 1 d . . . H21B H 0.5095 -0.0401 0.2802 0.113 Uiso 1 1 calc R . . H21C H 0.5637 -0.0532 0.3362 0.113 Uiso 1 1 calc R . . C21G C 0.705(2) -0.157(2) 0.2890(9) 0.166(11) Uani 1 1 d . . . H21G H 0.7370 -0.1429 0.2546 0.199 Uiso 1 1 calc R . . C21D C 0.653(3) -0.269(2) 0.2890(11) 0.196(13) Uani 1 1 d . . . H21D H 0.7288 -0.3395 0.2799 0.294 Uiso 1 1 calc R . . H21E H 0.5779 -0.2550 0.2649 0.294 Uiso 1 1 calc R . . H21F H 0.6199 -0.2844 0.3222 0.294 Uiso 1 1 calc R . . C21E C 0.839(2) -0.178(2) 0.3271(9) 0.179(11) Uani 1 1 d . . . H21H H 0.8692 -0.1039 0.3264 0.269 Uiso 1 1 calc R . . H21I H 0.9152 -0.2463 0.3164 0.269 Uiso 1 1 calc R . . H21J H 0.8124 -0.1962 0.3610 0.269 Uiso 1 1 calc R . . N22 N 0.6079(11) 0.1004(11) 0.2025(4) 0.073(4) Uani 1 1 d . . . H22 H 0.5215 0.1014 0.2065 0.087 Uiso 1 1 calc R . . C22A C 0.6581(14) 0.1082(14) 0.1499(5) 0.064(5) Uani 1 1 d . . . H22D H 0.7536 0.1163 0.1520 0.077 Uiso 1 1 calc R . . C22' C 0.5675(13) 0.2273(13) 0.1239(4) 0.051(5) Uani 1 1 d . . . O22 O 0.4353(10) 0.2432(10) 0.1243(3) 0.081(3) Uani 1 1 d . . . C22B C 0.666(4) 0.007(3) 0.1219(10) 0.206(17) Uani 1 1 d . . . H22E H 0.7426 -0.0527 0.1411 0.247 Uiso 1 1 calc R . . C22G C 0.739(3) -0.0044(19) 0.0705(7) 0.169(10) Uani 1 1 d . . . H22F H 0.8182 0.0278 0.0718 0.253 Uiso 1 1 calc R . . H22G H 0.6736 0.0423 0.0451 0.253 Uiso 1 1 calc R . . H22H H 0.7697 -0.0903 0.0623 0.253 Uiso 1 1 calc R . . C22D C 0.589(3) -0.048(3) 0.1249(8) 0.177(12) Uani 1 1 d . . . H22I H 0.6225 -0.1219 0.1060 0.266 Uiso 1 1 calc R . . H22J H 0.4999 0.0011 0.1114 0.266 Uiso 1 1 calc R . . H22K H 0.5781 -0.0715 0.1598 0.266 Uiso 1 1 calc R . . N23 N 0.6234(12) 0.3018(11) 0.1034(4) 0.065(4) Uani 1 1 d . . . H23 H 0.7139 0.2799 0.1039 0.078 Uiso 1 1 calc R . . C23A C 0.5575(15) 0.4182(14) 0.0793(5) 0.069(5) Uani 1 1 d . . . H23D H 0.4575 0.4236 0.0765 0.083 Uiso 1 1 calc R . . C23' C 0.6140(14) 0.4190(14) 0.0249(6) 0.071(6) Uani 1 1 d . . . O23 O 0.7197(10) 0.4616(9) 0.0228(4) 0.085(4) Uani 1 1 d . . . C23B C 0.5665(14) 0.5229(15) 0.1133(6) 0.087(6) Uani 1 1 d . . . H23E H 0.6646 0.5247 0.1143 0.104 Uiso 1 1 calc R . . C23G C 0.518(2) 0.514(2) 0.1649(9) 0.185(12) Uani 1 1 d . . . H23F H 0.5286 0.5826 0.1831 0.277 Uiso 1 1 calc R . . H23G H 0.5725 0.4371 0.1812 0.277 Uiso 1 1 calc R . . H23H H 0.4206 0.5159 0.1645 0.277 Uiso 1 1 calc R . . C23D C 0.474(2) 0.6478(17) 0.0819(9) 0.166(10) Uani 1 1 d . . . H23I H 0.5071 0.6473 0.0476 0.248 Uiso 1 1 calc R . . H23J H 0.4844 0.7201 0.0975 0.248 Uiso 1 1 calc R . . H23K H 0.3770 0.6495 0.0820 0.248 Uiso 1 1 calc R . . N24 N 0.5675(12) 0.3726(14) -0.0119(5) 0.090(5) Uani 1 1 d . . . C24A C 0.6499(16) 0.3616(18) -0.0598(5) 0.091(6) Uani 1 1 d . . . H24D H 0.6582 0.4435 -0.0712 0.110 Uiso 1 1 calc R . . C24' C 0.7941(17) 0.2734(17) -0.0500(6) 0.086(7) Uani 1 1 d . . . O24 O 0.8115(10) 0.1814(12) -0.0233(4) 0.109(5) Uani 1 1 d . . . C24B C 0.548(2) 0.324(3) -0.0946(6) 0.183(14) Uani 1 1 d . . . H24E H 0.5968 0.2824 -0.1237 0.220 Uiso 1 1 calc R . . H24F H 0.4727 0.3962 -0.1063 0.220 Uiso 1 1 calc R . . C24G C 0.494(2) 0.237(2) -0.0601(8) 0.158(9) Uani 1 1 d . . . H24G H 0.5660 0.1585 -0.0537 0.189 Uiso 1 1 calc R . . H24H H 0.4116 0.2218 -0.0743 0.189 Uiso 1 1 calc R . . C24D C 0.4588(16) 0.3096(17) -0.0117(6) 0.094(6) Uani 1 1 d . . . H24I H 0.3655 0.3684 -0.0136 0.112 Uiso 1 1 calc R . . H24J H 0.4654 0.2542 0.0181 0.112 Uiso 1 1 calc R . . N25 N 0.9081(12) 0.3091(13) -0.0683(4) 0.078(5) Uani 1 1 d . . . C25A C 1.0548(17) 0.2277(19) -0.0626(5) 0.107(7) Uani 1 1 d . . . H25A H 1.0548 0.1425 -0.0691 0.129 Uiso 1 1 calc R . . C25' C 1.1104(16) 0.2269(17) -0.0093(6) 0.075(6) Uani 1 1 d . . . O25 O 1.2220(10) 0.1499(11) 0.0028(4) 0.095(4) Uani 1 1 d . . . C25B C 1.1260(18) 0.273(3) -0.1050(6) 0.192(13) Uani 1 1 d . . . H25B H 1.2014 0.3007 -0.0912 0.230 Uiso 1 1 calc R . . H25C H 1.1692 0.2028 -0.1256 0.230 Uiso 1 1 calc R . . C25G C 1.051(2) 0.3615(18) -0.1344(7) 0.141(10) Uani 1 1 d . . . H25D H 1.0327 0.3302 -0.1665 0.169 Uiso 1 1 calc R . . H25E H 1.0972 0.4257 -0.1409 0.169 Uiso 1 1 calc R . . C25D C 0.9013(19) 0.4168(17) -0.1028(6) 0.105(7) Uani 1 1 d . . . H25F H 0.9013 0.4898 -0.0846 0.125 Uiso 1 1 calc R . . H25G H 0.8197 0.4364 -0.1250 0.125 Uiso 1 1 calc R . . N26 N 1.0376(12) 0.3150(12) 0.0204(4) 0.071(4) Uani 1 1 d . . . H26 H 0.9600 0.3662 0.0094 0.085 Uiso 1 1 calc R . . C26A C 1.0897(15) 0.3263(14) 0.0731(6) 0.069(5) Uani 1 1 d . . . H26A H 1.1920 0.3107 0.0739 0.083 Uiso 1 1 calc R . . C26' C 1.0439(14) 0.2350(13) 0.1076(5) 0.059(5) Uani 1 1 d . . . O26 O 0.9276(9) 0.2214(9) 0.1099(3) 0.071(3) Uani 1 1 d . . . C26B C 1.0123(18) 0.4583(16) 0.0908(5) 0.098(7) Uani 1 1 d . . . H26B H 0.9157 0.4789 0.0789 0.117 Uiso 1 1 calc R . . H26C H 1.0550 0.5165 0.0735 0.117 Uiso 1 1 calc R . . C26G C 1.008(2) 0.4851(18) 0.1534(14) 0.26(3) Uani 1 1 d . . . H26G H 0.9802 0.4204 0.1735 0.308 Uiso 1 1 calc R . . C26D C 0.903(3) 0.621(3) 0.1626(14) 0.276(15) Uani 1 1 d . . . H26D H 0.8076 0.6212 0.1566 0.414 Uiso 1 1 calc R . . H26E H 0.9260 0.6816 0.1397 0.414 Uiso 1 1 calc R . . H26F H 0.9124 0.6423 0.1969 0.414 Uiso 1 1 calc R . . C26E C 1.152(3) 0.462(3) 0.1529(9) 0.202(11) Uani 1 1 d . . . H26H H 1.1845 0.4675 0.1866 0.304 Uiso 1 1 calc R . . H26I H 1.1762 0.5231 0.1307 0.304 Uiso 1 1 calc R . . H26J H 1.1948 0.3806 0.1412 0.304 Uiso 1 1 calc R . . N27 N 1.1517(10) 0.1691(9) 0.1400(4) 0.051(3) Uani 1 1 d . . . H27 H 1.2328 0.1818 0.1367 0.061 Uiso 1 1 calc R . . C27A C 1.1330(13) 0.0749(13) 0.1811(4) 0.055(4) Uani 1 1 d . . . H27A H 1.0320 0.0838 0.1836 0.066 Uiso 1 1 calc R . . C27' C 1.1754(13) 0.1155(13) 0.2279(5) 0.059(5) Uani 1 1 d . . . O27 O 1.2913(9) 0.1274(10) 0.2359(3) 0.080(4) Uani 1 1 d . . . C27B C 1.2047(16) -0.0574(14) 0.1670(6) 0.076(5) Uani 1 1 d . . . H27B H 1.3054 -0.0669 0.1628 0.091 Uiso 1 1 calc R . . C27G C 1.1553(16) -0.0903(15) 0.1238(6) 0.103(6) Uani 1 1 d . . . H27C H 1.2084 -0.1735 0.1165 0.154 Uiso 1 1 calc R . . H27D H 1.1644 -0.0340 0.0963 0.154 Uiso 1 1 calc R . . H27E H 1.0579 -0.0865 0.1280 0.154 Uiso 1 1 calc R . . C27D C 1.1870(18) -0.1486(14) 0.2093(6) 0.107(6) Uani 1 1 d . . . H27F H 1.2234 -0.1292 0.2404 0.161 Uiso 1 1 calc R . . H27G H 1.2375 -0.2318 0.2009 0.161 Uiso 1 1 calc R . . H27H H 1.0890 -0.1424 0.2132 0.161 Uiso 1 1 calc R . . N28 N 1.0785(11) 0.1323(11) 0.2652(4) 0.069(4) Uani 1 1 d . . . H28 H 0.9999 0.1187 0.2583 0.083 Uiso 1 1 calc R . . C28A C 1.0955(16) 0.1729(17) 0.3183(6) 0.089(6) Uani 1 1 d . . . H28A H 1.1554 0.2287 0.3183 0.106 Uiso 1 1 calc R . . C28' C 1.1642(15) 0.0506(18) 0.3457(6) 0.082(8) Uani 1 1 d . . . O28 O 1.1609(18) -0.0409(14) 0.3457(4) 0.161(9) Uani 1 1 d . . . C28B C 0.947(2) 0.2363(19) 0.3383(7) 0.115(7) Uani 1 1 d . . . H28B H 0.8874 0.1803 0.3365 0.139 Uiso 1 1 calc R . . C28G C 0.960(2) 0.268(2) 0.3925(7) 0.154(9) Uani 1 1 d . . . H28C H 1.0029 0.1936 0.4126 0.231 Uiso 1 1 calc R . . H28D H 0.8684 0.3079 0.4056 0.231 Uiso 1 1 calc R . . H28E H 1.0175 0.3239 0.3937 0.231 Uiso 1 1 calc R . . C28D C 0.8849(16) 0.3457(17) 0.3137(7) 0.108(7) Uani 1 1 d . . . H28F H 0.8705 0.3320 0.2788 0.162 Uiso 1 1 calc R . . H28G H 0.9442 0.3995 0.3156 0.162 Uiso 1 1 calc R . . H28H H 0.7958 0.3837 0.3290 0.162 Uiso 1 1 calc R . . O2M O 1.2615(12) 0.0772(16) 0.3821(5) 0.153(6) Uani 1 1 d . . . C2M C 1.334(2) -0.051(3) 0.4140(6) 0.210(15) Uani 1 1 d . . . H2M1 H 1.3980 -0.0370 0.4384 0.315 Uiso 1 1 calc R . . H2M2 H 1.3836 -0.1127 0.3915 0.315 Uiso 1 1 calc R . . H2M3 H 1.2621 -0.0791 0.4313 0.315 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 C11 0.067(16) 0.14(2) 0.120(19) 0.050(17) 0.044(13) -0.012(16) C12 0.10(2) 0.15(2) 0.31(4) -0.01(2) -0.03(2) 0.004(19) C13 0.43(5) 0.20(3) 0.14(2) 0.04(2) 0.02(3) -0.10(3) C14 0.20(3) 0.36(5) 0.097(18) -0.08(2) 0.060(17) -0.18(3) O1 0.080(10) 0.159(16) 0.075(9) 0.029(9) -0.013(7) -0.060(10) C10' 0.034(15) 0.25(3) 0.067(15) 0.005(19) 0.011(11) -0.06(2) O10 0.082(10) 0.137(12) 0.171(13) 0.058(10) -0.035(9) -0.026(9) N11 0.058(10) 0.133(15) 0.039(8) 0.020(10) -0.021(7) -0.022(12) C11A 0.059(14) 0.21(3) 0.041(11) 0.022(14) -0.007(9) -0.092(17) C11' 0.049(11) 0.082(13) 0.056(11) -0.003(9) 0.007(10) -0.014(10) O11 0.036(6) 0.134(11) 0.077(8) 0.017(7) -0.027(6) -0.027(7) C11B 0.107(16) 0.21(2) 0.083(15) -0.058(16) -0.045(13) 0.061(18) C11G 0.23(3) 0.35(5) 0.09(2) -0.03(2) 0.09(2) -0.07(3) C11D 0.38(6) 0.67(9) 0.17(3) -0.10(4) -0.13(4) -0.17(6) C11E 0.18(3) 0.30(4) 0.26(3) -0.21(3) 0.03(2) 0.09(3) N12 0.039(8) 0.105(11) 0.039(8) -0.003(7) -0.002(7) 0.005(7) C12A 0.039(10) 0.114(17) 0.047(11) -0.036(11) 0.001(8) -0.019(10) C12' 0.037(12) 0.097(15) 0.082(13) -0.030(11) -0.020(10) -0.022(12) O12 0.091(9) 0.096(9) 0.061(7) -0.001(6) -0.006(7) -0.029(8) C12B 0.120(17) 0.042(13) 0.115(16) 0.004(13) 0.053(13) 0.030(12) C12G 0.19(2) 0.126(18) 0.095(17) 0.088(14) -0.003(16) 0.023(16) C12D 0.095(14) 0.046(12) 0.21(2) -0.079(15) 0.001(14) 0.012(10) N13 0.034(8) 0.092(11) 0.082(10) -0.031(9) 0.014(7) -0.028(8) C13A 0.050(11) 0.101(17) 0.054(11) -0.011(12) -0.001(9) -0.007(12) C13' 0.055(12) 0.099(14) 0.047(11) -0.020(10) 0.001(10) -0.020(11) O13 0.042(7) 0.094(9) 0.076(7) -0.012(6) -0.012(6) -0.010(6) C13B 0.071(12) 0.091(15) 0.059(12) -0.020(11) -0.008(10) -0.036(12) C13G 0.17(2) 0.053(13) 0.20(2) 0.017(15) -0.078(18) -0.066(14) C13D 0.149(17) 0.089(14) 0.085(14) 0.006(11) 0.016(12) -0.027(12) N14 0.076(12) 0.101(13) 0.112(14) -0.035(11) -0.019(11) -0.041(9) C14A 0.080(15) 0.123(18) 0.063(13) 0.003(12) -0.007(11) -0.067(14) C14' 0.053(13) 0.093(16) 0.050(11) -0.004(10) 0.009(10) -0.009(12) O14 0.074(9) 0.117(11) 0.105(10) -0.042(8) 0.040(7) -0.027(8) C14B 0.087(16) 0.19(3) 0.17(2) 0.067(19) -0.100(17) -0.077(17) C14G 0.12(2) 0.26(3) 0.105(19) -0.045(19) -0.013(16) -0.08(2) C14D 0.034(11) 0.20(2) 0.103(17) 0.021(14) -0.010(10) -0.025(12) N15 0.060(10) 0.141(14) 0.055(9) -0.011(9) -0.009(8) -0.034(10) C15A 0.16(2) 0.131(19) 0.087(16) 0.024(13) -0.036(15) -0.094(17) C15' 0.054(12) 0.17(2) 0.032(11) 0.032(12) -0.005(9) -0.047(13) O15 0.135(12) 0.194(15) 0.123(12) 0.017(10) -0.023(9) -0.112(12) C15B 0.26(3) 0.14(2) 0.104(17) -0.041(15) 0.117(18) -0.16(2) C15G 0.051(13) 0.25(3) 0.15(2) -0.01(2) -0.056(13) -0.060(17) C15D 0.034(11) 0.118(16) 0.114(15) -0.029(13) -0.012(10) 0.015(11) N16 0.107(12) 0.157(14) 0.007(6) 0.050(8) -0.041(7) -0.048(10) C16A 0.043(11) 0.131(18) 0.088(16) -0.009(14) 0.026(11) -0.010(11) C16' 0.032(11) 0.123(16) 0.052(12) 0.014(11) -0.002(10) 0.007(11) O16 0.047(8) 0.210(15) 0.074(8) -0.054(8) 0.008(6) -0.038(8) C16B 0.091(17) 0.27(4) 0.078(16) 0.038(19) -0.062(13) -0.006(19) C16G 0.098(17) 0.16(3) 0.24(4) -0.03(2) -0.088(19) -0.041(16) C16D 0.62(7) 0.10(3) 0.57(6) -0.03(3) -0.55(6) 0.12(4) C16E 0.39(5) 0.10(2) 0.28(4) 0.12(2) -0.19(4) -0.03(3) N17 0.036(8) 0.129(12) 0.049(9) 0.033(8) -0.039(7) -0.041(8) C17A 0.052(11) 0.116(15) 0.028(10) 0.007(10) -0.009(8) -0.045(11) C17' 0.074(14) 0.091(14) 0.027(10) -0.025(9) -0.013(10) -0.013(12) O17 0.040(7) 0.155(11) 0.066(7) 0.008(7) -0.016(6) -0.034(7) C17B 0.062(13) 0.23(3) 0.088(18) -0.028(19) -0.012(12) -0.068(17) C17G 0.31(4) 0.17(3) 0.19(3) 0.10(2) -0.15(3) -0.10(2) C17D 0.146(17) 0.149(19) 0.080(14) -0.044(13) -0.035(13) -0.064(15) N18 0.051(9) 0.157(14) 0.033(8) 0.003(8) 0.003(7) -0.051(9) C18A 0.060(12) 0.127(17) 0.059(13) 0.011(13) 0.004(10) -0.007(13) C18' 0.13(2) 0.18(3) 0.048(16) 0.000(17) -0.018(16) -0.08(2) O18 0.22(2) 0.20(2) 0.168(19) -0.049(16) 0.024(16) -0.005(17) C18B 0.060(13) 0.13(2) 0.13(2) -0.010(17) 0.031(13) -0.026(14) C18G 0.21(3) 0.22(3) 0.087(15) -0.038(16) 0.016(15) -0.16(2) C18D 0.14(2) 0.15(2) 0.099(15) 0.077(15) -0.011(14) -0.016(16) O1M 0.166(16) 0.34(3) 0.095(13) -0.001(14) -0.043(13) -0.080(16) C1M 0.45(6) 0.31(4) 0.13(3) -0.01(3) 0.02(3) -0.19(4) C21 0.11(3) 0.08(2) 0.36(5) -0.09(3) 0.02(2) -0.027(19) C22 0.030(10) 0.17(2) 0.127(15) -0.060(13) -0.005(10) -0.032(12) C23 0.15(3) 0.11(3) 0.80(8) -0.15(4) 0.11(4) -0.04(2) C24 0.20(3) 0.33(5) 0.078(18) -0.07(2) -0.024(18) 0.09(3) O2 0.060(10) 0.141(15) 0.113(11) -0.010(10) -0.015(8) -0.035(10) C20' 0.037(14) 0.20(3) 0.103(17) -0.036(19) 0.020(13) -0.053(18) O20 0.079(11) 0.222(17) 0.207(16) -0.045(13) -0.041(11) -0.047(11) N21 0.072(14) 0.142(15) 0.061(10) -0.039(10) 0.003(8) -0.016(12) C21A 0.053(13) 0.099(18) 0.078(14) 0.005(12) 0.021(10) 0.005(13) C21' 0.045(12) 0.065(12) 0.076(14) -0.032(10) -0.004(11) -0.026(10) O21 0.044(8) 0.159(12) 0.074(8) -0.010(7) -0.008(6) -0.047(8) C21B 0.100(15) 0.069(14) 0.071(13) 0.032(11) 0.004(11) 0.037(14) C21G 0.100(18) 0.16(3) 0.22(2) 0.13(2) -0.014(19) -0.03(2) C21D 0.25(3) 0.10(2) 0.27(3) 0.05(2) -0.05(3) -0.11(2) C21E 0.16(2) 0.17(3) 0.20(3) 0.07(2) 0.00(2) -0.05(2) N22 0.042(8) 0.094(11) 0.086(11) 0.014(9) -0.013(9) -0.030(8) C22A 0.050(11) 0.108(16) 0.034(10) -0.025(10) -0.007(9) -0.018(11) C22' 0.032(11) 0.073(14) 0.029(10) 0.004(9) -0.013(9) 0.017(11) O22 0.077(9) 0.106(10) 0.059(7) 0.007(6) -0.027(6) -0.025(8) C22B 0.33(5) 0.19(3) 0.17(3) -0.12(2) 0.13(3) -0.18(3) C22G 0.25(3) 0.101(18) 0.114(19) -0.009(14) 0.026(19) 0.016(17) C22D 0.23(3) 0.24(3) 0.11(2) -0.07(2) 0.10(2) -0.15(2) N23 0.068(11) 0.079(13) 0.053(9) 0.020(9) -0.004(8) -0.032(10) C23A 0.048(11) 0.080(15) 0.093(14) -0.007(13) 0.010(11) -0.040(11) C23' 0.022(11) 0.079(15) 0.095(18) 0.024(12) 0.009(12) 0.005(10) O23 0.069(8) 0.094(9) 0.084(9) 0.023(7) 0.004(7) -0.015(8) C23B 0.027(10) 0.123(18) 0.096(15) -0.071(14) -0.012(10) 0.012(10) C23G 0.17(2) 0.26(3) 0.18(2) -0.15(2) 0.072(19) -0.14(2) C23D 0.18(2) 0.075(17) 0.25(3) -0.045(19) 0.05(2) -0.045(18) N24 0.063(12) 0.153(16) 0.050(11) 0.020(10) -0.023(9) -0.027(11) C24A 0.100(15) 0.17(2) 0.025(11) 0.006(11) -0.010(11) -0.070(16) C24' 0.079(19) 0.101(18) 0.058(13) 0.034(11) -0.023(13) 0.001(16) O24 0.067(9) 0.150(14) 0.099(10) 0.039(9) -0.008(7) -0.021(9) C24B 0.14(2) 0.43(4) 0.056(14) 0.035(19) -0.016(13) -0.20(3) C24G 0.121(19) 0.21(3) 0.16(2) -0.12(2) 0.014(17) -0.044(18) C24D 0.062(13) 0.142(17) 0.093(15) -0.039(13) -0.001(10) -0.049(12) N25 0.049(11) 0.126(15) 0.073(11) -0.007(10) 0.002(9) -0.044(11) C25A 0.089(15) 0.17(2) 0.044(12) -0.028(12) -0.018(11) -0.003(14) C25' 0.053(14) 0.121(19) 0.063(14) 0.006(13) -0.004(11) -0.047(13) O25 0.042(7) 0.130(11) 0.115(10) 0.018(8) -0.035(7) -0.031(8) C25B 0.088(14) 0.39(4) 0.075(14) 0.138(19) 0.085(12) -0.053(18) C25G 0.24(3) 0.104(19) 0.086(17) 0.037(14) 0.00(2) -0.07(2) C25D 0.14(2) 0.124(19) 0.085(14) 0.003(15) -0.005(14) -0.092(17) N26 0.062(10) 0.121(13) 0.042(9) 0.030(9) -0.019(8) -0.050(10) C26A 0.044(10) 0.081(15) 0.090(13) 0.006(12) 0.006(10) -0.034(11) C26' 0.034(11) 0.078(13) 0.053(11) 0.008(9) 0.009(10) 0.000(11) O26 0.035(7) 0.107(9) 0.069(7) 0.022(6) -0.013(6) -0.021(7) C26B 0.136(18) 0.12(2) 0.064(12) 0.026(12) -0.074(12) -0.074(17) C26G 0.13(2) 0.047(14) 0.55(7) 0.00(3) -0.21(3) 0.048(15) C26D 0.13(2) 0.26(4) 0.39(4) -0.17(3) -0.08(2) 0.04(2) C26E 0.19(3) 0.24(3) 0.17(2) 0.03(2) 0.08(2) -0.06(2) N27 0.020(7) 0.065(9) 0.067(9) -0.003(7) 0.020(7) -0.014(7) C27A 0.050(10) 0.085(14) 0.019(9) 0.006(9) 0.021(8) -0.003(10) C27' 0.031(10) 0.076(12) 0.050(12) 0.030(9) 0.024(10) 0.009(9) O27 0.039(7) 0.147(11) 0.061(7) 0.007(6) 0.014(6) -0.043(7) C27B 0.065(12) 0.071(14) 0.072(13) -0.002(12) 0.004(10) 0.013(11) C27G 0.086(14) 0.062(14) 0.131(17) -0.016(12) -0.050(12) 0.028(10) C27D 0.118(15) 0.060(13) 0.110(14) 0.016(12) 0.016(11) 0.025(11) N28 0.041(9) 0.117(12) 0.059(9) -0.006(8) -0.023(8) -0.037(8) C28A 0.076(15) 0.132(19) 0.073(14) 0.032(14) 0.002(12) -0.060(15) C28' 0.043(13) 0.13(2) 0.067(15) 0.004(19) 0.001(11) -0.012(17) O28 0.24(2) 0.146(18) 0.071(11) 0.036(13) -0.044(11) -0.029(16) C28B 0.11(2) 0.11(2) 0.12(2) -0.042(17) 0.011(16) -0.016(16) C28G 0.14(2) 0.20(3) 0.12(2) -0.018(19) 0.080(17) -0.054(18) C28D 0.058(13) 0.108(18) 0.16(2) -0.023(16) 0.016(13) -0.026(13) O2M 0.067(9) 0.25(2) 0.123(12) 0.001(13) 0.021(9) -0.024(11) C2M 0.107(18) 0.38(4) 0.058(15) 0.055(19) -0.033(13) 0.06(2) _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 C11 C14 1.38(3) . ? C11 O1 1.50(3) . ? C11 C12 1.51(3) . ? C11 C13 1.70(4) . ? O1 C10' 1.37(3) . ? C10' O10 1.26(2) . ? C10' N11 1.40(4) . ? N11 C11A 1.37(3) . ? C11A C11B 1.45(3) . ? C11A C11' 1.62(2) . ? C11' O11 1.232(18) . ? C11' N12 1.319(19) . ? C11B C11G 1.59(3) . ? C11G C11D 1.68(5) . ? C11G C11E 1.61(4) . ? N12 C12A 1.387(18) . ? C12A C12' 1.52(2) . ? C12A C12B 1.57(2) . ? C12' O12 1.26(2) . ? C12' N13 1.36(2) . ? C12B C12D 1.50(3) . ? C12B C12G 1.51(3) . ? N13 C13A 1.43(2) . ? C13A C13B 1.55(2) . ? C13A C13' 1.57(2) . ? C13' O13 1.215(17) . ? C13' N14 1.39(2) . ? C13B C13G 1.43(2) . ? C13B C13D 1.58(2) . ? N14 C14A 1.35(2) . ? N14 C14D 1.65(2) . ? C14A C14' 1.52(3) . ? C14A C14B 1.52(3) . ? C14' O14 1.20(2) . ? C14' N15 1.40(2) . ? C14B C14G 1.33(3) . ? C14G C14D 1.57(3) . ? N15 C15A 1.51(2) . ? N15 C15D 1.52(2) . ? C15A C15B 1.46(3) . ? C15A C15' 1.56(3) . ? C15' N16 1.28(3) . ? C15' O15 1.24(2) . ? C15B C15G 1.37(3) . ? C15G C15D 1.65(3) . ? N16 C16A 1.49(2) . ? C16A C16' 1.49(2) . ? C16A C16B 1.63(3) . ? C16' O16 1.27(2) . ? C16' N17 1.30(2) . ? C16B C16G 1.44(3) . ? C16G C16E 1.41(4) . ? C16G C16D 1.64(5) . ? N17 C17A 1.46(2) . ? C17A C17B 1.55(3) . ? C17A C17' 1.50(2) . ? C17' N18 1.27(2) . ? C17' O17 1.31(2) . ? C17B C17D 1.48(3) . ? C17B C17G 1.40(3) . ? N18 C18A 1.53(2) . ? C18A C18' 1.42(3) . ? C18A C18B 1.57(3) . ? C18' O18 1.14(3) . ? C18' O1M 1.38(3) . ? C18B C18D 1.37(3) . ? C18B C18G 1.53(3) . ? O1M C1M 1.44(3) . ? C21 O2 1.41(3) . ? C21 C22 1.54(3) . ? C21 C24 1.64(4) . ? C21 C23 1.57(4) . ? O2 C20' 1.30(3) . ? C20' O20 1.24(2) . ? C20' N21 1.36(3) . ? N21 C21A 1.42(2) . ? C21A C21' 1.45(2) . ? C21A C21B 1.48(2) . ? C21' O21 1.251(17) . ? C21' N22 1.364(19) . ? C21B C21G 1.48(3) . ? C21G C21D 1.49(3) . ? C21G C21E 1.63(3) . ? N22 C22A 1.478(19) . ? C22A C22B 1.37(3) . ? C22A C22' 1.52(2) . ? C22' N23 1.233(19) . ? C22' O22 1.271(18) . ? C22B C22D 1.11(3) . ? C22B C22G 1.52(3) . ? N23 C23A 1.40(2) . ? C23A C23B 1.54(2) . ? C23A C23' 1.54(3) . ? C23' O23 1.27(2) . ? C23' N24 1.28(2) . ? C23B C23G 1.45(3) . ? C23B C23D 1.63(3) . ? N24 C24D 1.45(2) . ? N24 C24A 1.49(2) . ? C24A C24' 1.50(3) . ? C24A C24B 1.53(3) . ? C24' O24 1.19(2) . ? C24' N25 1.38(3) . ? C24B C24G 1.51(3) . ? C24G C24D 1.53(3) . ? N25 C25D 1.46(2) . ? N25 C25A 1.48(2) . ? C25A C25B 1.46(3) . ? C25A C25' 1.51(2) . ? C25' O25 1.23(2) . ? C25' N26 1.33(2) . ? C25B C25G 1.29(3) . ? C25G C25D 1.67(3) . ? N26 C26A 1.52(2) . ? C26A C26' 1.50(2) . ? C26A C26B 1.55(2) . ? C26' O26 1.207(18) . ? C26' N27 1.387(18) . ? C26B C26G 1.69(4) . ? C26G C26E 1.38(3) . ? C26G C26D 1.61(4) . ? N27 C27A 1.526(18) . ? C27A C27' 1.45(2) . ? C27A C27B 1.51(2) . ? C27' O27 1.216(17) . ? C27' N28 1.352(17) . ? C27B C27G 1.36(2) . ? C27B C27D 1.52(2) . ? N28 C28A 1.52(2) . ? C28A C28' 1.50(3) . ? C28A C28B 1.54(3) . ? C28' O28 1.04(3) . ? C28' O2M 1.47(3) . ? C28B C28D 1.34(3) . ? C28B C28G 1.51(3) . ? O2M C2M 1.61(3) . ? 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 C14 C11 O1 113(3) . . ? C14 C11 C12 118(3) . . ? O1 C11 C12 109(3) . . ? C14 C11 C13 111(3) . . ? O1 C11 C13 99(2) . . ? C12 C11 C13 106(3) . . ? C10' O1 C11 128(2) . . ? O10 C10' N11 118(3) . . ? O10 C10' O1 123(4) . . ? N11 C10' O1 119(2) . . ? C10' N11 C11A 132(2) . . ? N11 C11A C11B 121(2) . . ? N11 C11A C11' 105(2) . . ? C11B C11A C11' 108(2) . . ? O11 C11' N12 123.6(16) . . ? O11 C11' C11A 119.1(17) . . ? N12 C11' C11A 117.0(17) . . ? C11A C11B C11G 108(2) . . ? C11D C11G C11E 92(3) . . ? C11D C11G C11B 101(3) . . ? C11E C11G C11B 100(3) . . ? C11' N12 C12A 125.3(15) . . ? N12 C12A C12' 107.3(17) . . ? N12 C12A C12B 117.2(14) . . ? C12' C12A C12B 116.0(17) . . ? O12 C12' N13 125(2) . . ? O12 C12' C12A 116(2) . . ? N13 C12' C12A 119(2) . . ? C12D C12B C12G 113(2) . . ? C12D C12B C12A 109.2(19) . . ? C12G C12B C12A 108.6(16) . . ? C13A N13 C12' 120.0(16) . . ? N13 C13A C13B 111.5(15) . . ? N13 C13A C13' 103.2(16) . . ? C13B C13A C13' 108.9(15) . . ? O13 C13' N14 114.2(17) . . ? O13 C13' C13A 121.1(17) . . ? N14 C13' C13A 124.7(18) . . ? C13G C13B C13A 110.2(17) . . ? C13G C13B C13D 110.4(19) . . ? C13A C13B C13D 109.6(14) . . ? C14A N14 C13' 125.8(17) . . ? C14A N14 C14D 114.7(18) . . ? C13' N14 C14D 116.9(19) . . ? N14 C14A C14' 106.1(17) . . ? N14 C14A C14B 102(2) . . ? C14' C14A C14B 112(2) . . ? O14 C14' N15 124(2) . . ? O14 C14' C14A 124(2) . . ? N15 C14' C14A 112(2) . . ? C14G C14B C14A 114(2) . . ? C14B C14G C14D 108(2) . . ? C14G C14D N14 94.7(17) . . ? C14' N15 C15A 118(2) . . ? C14' N15 C15D 128.5(19) . . ? C15A N15 C15D 112.9(17) . . ? C15B C15A N15 98.6(18) . . ? C15B C15A C15' 119(2) . . ? N15 C15A C15' 112.4(19) . . ? N16 C15' O15 128(2) . . ? N16 C15' C15A 118(2) . . ? O15 C15' C15A 115(3) . . ? C15G C15B C15A 107(2) . . ? C15B C15G C15D 105.0(19) . . ? N15 C15D C15G 95.3(17) . . ? C15' N16 C16A 118.3(19) . . ? C16' C16A N16 115.8(16) . . ? C16' C16A C16B 110.7(18) . . ? N16 C16A C16B 100.2(17) . . ? O16 C16' N17 122.5(19) . . ? O16 C16' C16A 121(2) . . ? N17 C16' C16A 116.5(19) . . ? C16G C16B C16A 113(2) . . ? C16B C16G C16E 113(3) . . ? C16B C16G C16D 106(3) . . ? C16E C16G C16D 100(3) . . ? C16' N17 C17A 121.6(16) . . ? N17 C17A C17B 110.0(16) . . ? N17 C17A C17' 107.2(15) . . ? C17B C17A C17' 114.3(18) . . ? N18 C17' O17 122.4(17) . . ? N18 C17' C17A 118.0(19) . . ? O17 C17' C17A 120(2) . . ? C17D C17B C17A 105(2) . . ? C17D C17B C17G 121(3) . . ? C17A C17B C17G 117(2) . . ? C17' N18 C18A 123.5(15) . . ? C18' C18A N18 107(2) . . ? C18' C18A C18B 111(2) . . ? N18 C18A C18B 109.7(18) . . ? O18 C18' O1M 122(3) . . ? O18 C18' C18A 131(3) . . ? O1M C18' C18A 108(3) . . ? C18D C18B C18G 116(2) . . ? C18D C18B C18A 108(2) . . ? C18G C18B C18A 105.2(19) . . ? C18' O1M C1M 115(3) . . ? O2 C21 C22 103(3) . . ? O2 C21 C24 105(3) . . ? C22 C21 C24 97(3) . . ? O2 C21 C23 109(3) . . ? C22 C21 C23 113(3) . . ? C24 C21 C23 128(3) . . ? C20' O2 C21 123(3) . . ? O20 C20' O2 124(4) . . ? O20 C20' N21 119(3) . . ? O2 C20' N21 117(3) . . ? C20' N21 C21A 129(2) . . ? C21' C21A N21 109.7(17) . . ? C21' C21A C21B 113.9(18) . . ? N21 C21A C21B 109.5(17) . . ? O21 C21' N22 116.0(18) . . ? O21 C21' C21A 124.4(19) . . ? N22 C21' C21A 118.7(17) . . ? C21A C21B C21G 116(2) . . ? C21D C21G C21B 112(2) . . ? C21D C21G C21E 112(2) . . ? C21B C21G C21E 111(3) . . ? C21' N22 C22A 125.6(15) . . ? C22B C22A N22 116(2) . . ? C22B C22A C22' 112(2) . . ? N22 C22A C22' 108.4(14) . . ? N23 C22' O22 123.6(17) . . ? N23 C22' C22A 119.7(18) . . ? O22 C22' C22A 117(2) . . ? C22D C22B C22A 124(4) . . ? C22D C22B C22G 112(3) . . ? C22A C22B C22G 120(3) . . ? C22' N23 C23A 128.0(16) . . ? N23 C23A C23B 109.9(17) . . ? N23 C23A C23' 108.4(16) . . ? C23B C23A C23' 118.2(18) . . ? O23 C23' N24 125(2) . . ? O23 C23' C23A 111(2) . . ? N24 C23' C23A 123.7(19) . . ? C23G C23B C23A 116(2) . . ? C23G C23B C23D 112.6(19) . . ? C23A C23B C23D 102.8(16) . . ? C23' N24 C24D 128.8(18) . . ? C23' N24 C24A 116.6(19) . . ? C24D N24 C24A 113.8(17) . . ? C24' C24A N24 108.9(16) . . ? C24' C24A C24B 119(2) . . ? N24 C24A C24B 99.3(17) . . ? O24 C24' N25 120(2) . . ? O24 C24' C24A 122(3) . . ? N25 C24' C24A 118(2) . . ? C24A C24B C24G 102.0(17) . . ? C24B C24G C24D 102(2) . . ? N24 C24D C24G 101.0(18) . . ? C24' N25 C25D 125.7(18) . . ? C24' N25 C25A 122(2) . . ? C25D N25 C25A 111.1(18) . . ? N25 C25A C25B 102.2(18) . . ? N25 C25A C25' 111.8(17) . . ? C25B C25A C25' 119.0(19) . . ? O25 C25' N26 124.3(19) . . ? O25 C25' C25A 118(2) . . ? N26 C25' C25A 117.1(19) . . ? C25G C25B C25A 117(2) . . ? C25B C25G C25D 105(2) . . ? N25 C25D C25G 99.5(18) . . ? C25' N26 C26A 120.9(15) . . ? C26' C26A N26 107.1(14) . . ? C26' C26A C26B 106.9(15) . . ? N26 C26A C26B 108.1(15) . . ? O26 C26' N27 122.1(17) . . ? O26 C26' C26A 126.4(17) . . ? N27 C26' C26A 111.4(18) . . ? C26A C26B C26G 119.2(15) . . ? C26E C26G C26B 89(3) . . ? C26E C26G C26D 122(3) . . ? C26B C26G C26D 110(2) . . ? C26' N27 C27A 123.0(14) . . ? C27' C27A C27B 117.7(15) . . ? C27' C27A N27 105.6(14) . . ? C27B C27A N27 111.4(12) . . ? O27 C27' N28 120.2(17) . . ? O27 C27' C27A 124.7(16) . . ? N28 C27' C27A 114.9(16) . . ? C27G C27B C27A 114.3(16) . . ? C27G C27B C27D 107.4(18) . . ? C27A C27B C27D 110.1(14) . . ? C27' N28 C28A 126.1(15) . . ? C28' C28A N28 101.6(19) . . ? C28' C28A C28B 112.8(19) . . ? N28 C28A C28B 107.4(16) . . ? O28 C28' C28A 138(3) . . ? O28 C28' O2M 116(3) . . ? C28A C28' O2M 105(2) . . ? C28D C28B C28G 105(2) . . ? C28D C28B C28A 113(2) . . ? C28G C28B C28A 108(2) . . ? C28' O2M C2M 107(2) . . ? 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 C14 C11 O1 C10' 177(2) . . . . ? C12 C11 O1 C10' 44(3) . . . . ? C13 C11 O1 C10' -66(3) . . . . ? C11 O1 C10' O10 -6(3) . . . . ? C11 O1 C10' N11 177.5(18) . . . . ? O10 C10' N11 C11A 1(4) . . . . ? O1 C10' N11 C11A 177.2(19) . . . . ? C10' N11 C11A C11B 129(3) . . . . ? C10' N11 C11A C11' -108(2) . . . . ? N11 C11A C11' O11 127.1(19) . . . . ? C11B C11A C11' O11 -102(2) . . . . ? N11 C11A C11' N12 -59(2) . . . . ? C11B C11A C11' N12 72(2) . . . . ? N11 C11A C11B C11G -69(3) . . . . ? C11' C11A C11B C11G 169(2) . . . . ? C11A C11B C11G C11D -86(3) . . . . ? C11A C11B C11G C11E -180(3) . . . . ? O11 C11' N12 C12A -2(3) . . . . ? C11A C11' N12 C12A -175.5(19) . . . . ? C11' N12 C12A C12' -122.0(18) . . . . ? C11' N12 C12A C12B 105(2) . . . . ? N12 C12A C12' O12 -68(2) . . . . ? C12B C12A C12' O12 65(2) . . . . ? N12 C12A C12' N13 110.0(18) . . . . ? C12B C12A C12' N13 -116.7(19) . . . . ? N12 C12A C12B C12D -52(2) . . . . ? C12' C12A C12B C12D 179.9(18) . . . . ? N12 C12A C12B C12G -175.5(18) . . . . ? C12' C12A C12B C12G 56(3) . . . . ? O12 C12' N13 C13A 6(3) . . . . ? C12A C12' N13 C13A -172.1(17) . . . . ? C12' N13 C13A C13B 121.6(17) . . . . ? C12' N13 C13A C13' -121.7(17) . . . . ? N13 C13A C13' O13 -79(2) . . . . ? C13B C13A C13' O13 40(2) . . . . ? N13 C13A C13' N14 103.5(19) . . . . ? C13B C13A C13' N14 -138.0(17) . . . . ? N13 C13A C13B C13G -178.8(17) . . . . ? C13' C13A C13B C13G 68(2) . . . . ? N13 C13A C13B C13D -57(2) . . . . ? C13' C13A C13B C13D -170.3(16) . . . . ? O13 C13' N14 C14A 17(3) . . . . ? C13A C13' N14 C14A -165(2) . . . . ? O13 C13' N14 C14D 177.7(16) . . . . ? C13A C13' N14 C14D -4(3) . . . . ? C13' N14 C14A C14' 51(3) . . . . ? C14D N14 C14A C14' -109.9(19) . . . . ? C13' N14 C14A C14B 168.7(19) . . . . ? C14D N14 C14A C14B 8(2) . . . . ? N14 C14A C14' O14 54(3) . . . . ? C14B C14A C14' O14 -57(3) . . . . ? N14 C14A C14' N15 -130.6(17) . . . . ? C14B C14A C14' N15 119(2) . . . . ? N14 C14A C14B C14G 9(3) . . . . ? C14' C14A C14B C14G 122(2) . . . . ? C14A C14B C14G C14D -22(3) . . . . ? C14B C14G C14D N14 23(3) . . . . ? C14A N14 C14D C14G -19(2) . . . . ? C13' N14 C14D C14G 178.7(18) . . . . ? O14 C14' N15 C15A -3(3) . . . . ? C14A C14' N15 C15A -178.5(16) . . . . ? O14 C14' N15 C15D 170(2) . . . . ? C14A C14' N15 C15D -6(2) . . . . ? C14' N15 C15A C15B 147.3(18) . . . . ? C15D N15 C15A C15B -27(2) . . . . ? C14' N15 C15A C15' -87(2) . . . . ? C15D N15 C15A C15' 99.4(19) . . . . ? C15B C15A C15' N16 118(2) . . . . ? N15 C15A C15' N16 4(3) . . . . ? C15B C15A C15' O15 -61(3) . . . . ? N15 C15A C15' O15 -175.3(19) . . . . ? N15 C15A C15B C15G 45(2) . . . . ? C15' C15A C15B C15G -77(3) . . . . ? C15A C15B C15G C15D -46(3) . . . . ? C14' N15 C15D C15G -171.2(16) . . . . ? C15A N15 C15D C15G 2.1(19) . . . . ? C15B C15G C15D N15 26(2) . . . . ? O15 C15' N16 C16A -5(3) . . . . ? C15A C15' N16 C16A 175.9(17) . . . . ? C15' N16 C16A C16' -87(2) . . . . ? C15' N16 C16A C16B 153.8(19) . . . . ? N16 C16A C16' O16 -45(3) . . . . ? C16B C16A C16' O16 68(2) . . . . ? N16 C16A C16' N17 134.8(18) . . . . ? C16B C16A C16' N17 -112(2) . . . . ? C16' C16A C16B C16G 46(3) . . . . ? N16 C16A C16B C16G 168(2) . . . . ? C16A C16B C16G C16E 75(3) . . . . ? C16A C16B C16G C16D -176(3) . . . . ? O16 C16' N17 C17A -4(3) . . . . ? C16A C16' N17 C17A 176.2(17) . . . . ? C16' N17 C17A C17B 128.5(19) . . . . ? C16' N17 C17A C17' -107(2) . . . . ? N17 C17A C17' N18 115.7(17) . . . . ? C17B C17A C17' N18 -122.1(19) . . . . ? N17 C17A C17' O17 -63(2) . . . . ? C17B C17A C17' O17 59(2) . . . . ? N17 C17A C17B C17D 171.9(15) . . . . ? C17' C17A C17B C17D 51(2) . . . . ? N17 C17A C17B C17G -49(3) . . . . ? C17' C17A C17B C17G -170(2) . . . . ? O17 C17' N18 C18A 3(3) . . . . ? C17A C17' N18 C18A -175.9(16) . . . . ? C17' N18 C18A C18' -90(2) . . . . ? C17' N18 C18A C18B 148.4(18) . . . . ? N18 C18A C18' O18 -38(5) . . . . ? C18B C18A C18' O18 82(5) . . . . ? N18 C18A C18' O1M 140(2) . . . . ? C18B C18A C18' O1M -100(2) . . . . ? C18' C18A C18B C18D 61(3) . . . . ? N18 C18A C18B C18D -179.9(18) . . . . ? C18' C18A C18B C18G -174(2) . . . . ? N18 C18A C18B C18G -55(2) . . . . ? O18 C18' O1M C1M -17(5) . . . . ? C18A C18' O1M C1M 165(2) . . . . ? C22 C21 O2 C20' -180(2) . . . . ? C24 C21 O2 C20' -79(3) . . . . ? C23 C21 O2 C20' 61(4) . . . . ? C21 O2 C20' O20 4(4) . . . . ? C21 O2 C20' N21 -177(3) . . . . ? O20 C20' N21 C21A -1(3) . . . . ? O2 C20' N21 C21A 179.1(18) . . . . ? C20' N21 C21A C21' -98(2) . . . . ? C20' N21 C21A C21B 136(2) . . . . ? N21 C21A C21' O21 133.0(18) . . . . ? C21B C21A C21' O21 -104(2) . . . . ? N21 C21A C21' N22 -58(2) . . . . ? C21B C21A C21' N22 65(2) . . . . ? C21' C21A C21B C21G 49(3) . . . . ? N21 C21A C21B C21G 172.6(18) . . . . ? C21A C21B C21G C21D -170(2) . . . . ? C21A C21B C21G C21E 64(2) . . . . ? O21 C21' N22 C22A -6(3) . . . . ? C21A C21' N22 C22A -175.3(17) . . . . ? C21' N22 C22A C22B 112(3) . . . . ? C21' N22 C22A C22' -121.7(18) . . . . ? C22B C22A C22' N23 -106(2) . . . . ? N22 C22A C22' N23 125.9(17) . . . . ? C22B C22A C22' O22 74(2) . . . . ? N22 C22A C22' O22 -54.9(19) . . . . ? N22 C22A C22B C22D 37(6) . . . . ? C22' C22A C22B C22D -88(5) . . . . ? N22 C22A C22B C22G -170(3) . . . . ? C22' C22A C22B C22G 65(4) . . . . ? O22 C22' N23 C23A 4(3) . . . . ? C22A C22' N23 C23A -177.4(15) . . . . ? C22' N23 C23A C23B 105.3(19) . . . . ? C22' N23 C23A C23' -124(2) . . . . ? N23 C23A C23' O23 -91.9(18) . . . . ? C23B C23A C23' O23 34(2) . . . . ? N23 C23A C23' N24 82(2) . . . . ? C23B C23A C23' N24 -151.8(17) . . . . ? N23 C23A C23B C23G -52(2) . . . . ? C23' C23A C23B C23G -177.1(18) . . . . ? N23 C23A C23B C23D -175.2(16) . . . . ? C23' C23A C23B C23D 60(2) . . . . ? O23 C23' N24 C24D 172.4(17) . . . . ? C23A C23' N24 C24D -1(3) . . . . ? O23 C23' N24 C24A 4(3) . . . . ? C23A C23' N24 C24A -169.7(17) . . . . ? C23' N24 C24A C24' 63(2) . . . . ? C24D N24 C24A C24' -107.0(19) . . . . ? C23' N24 C24A C24B -171(2) . . . . ? C24D N24 C24A C24B 18(2) . . . . ? N24 C24A C24' O24 39(3) . . . . ? C24B C24A C24' O24 -74(3) . . . . ? N24 C24A C24' N25 -133.7(19) . . . . ? C24B C24A C24' N25 113(2) . . . . ? C24' C24A C24B C24G 79(2) . . . . ? N24 C24A C24B C24G -39(2) . . . . ? C24A C24B C24G C24D 47(2) . . . . ? C23' N24 C24D C24G -159(2) . . . . ? C24A N24 C24D C24G 10(2) . . . . ? C24B C24G C24D N24 -34(2) . . . . ? O24 C24' N25 C25D 178(2) . . . . ? C24A C24' N25 C25D -9(3) . . . . ? O24 C24' N25 C25A 9(3) . . . . ? C24A C24' N25 C25A -177.7(17) . . . . ? C24' N25 C25A C25B 155(2) . . . . ? C25D N25 C25A C25B -15(2) . . . . ? C24' N25 C25A C25' -77(2) . . . . ? C25D N25 C25A C25' 113.4(19) . . . . ? N25 C25A C25' O25 169.4(18) . . . . ? C25B C25A C25' O25 -72(3) . . . . ? N25 C25A C25' N26 -14(3) . . . . ? C25B C25A C25' N26 105(2) . . . . ? N25 C25A C25B C25G -1(3) . . . . ? C25' C25A C25B C25G -125(3) . . . . ? C25A C25B C25G C25D 14(3) . . . . ? C24' N25 C25D C25G -147.9(19) . . . . ? C25A N25 C25D C25G 22(2) . . . . ? C25B C25G C25D N25 -21(3) . . . . ? O25 C25' N26 C26A 0(3) . . . . ? C25A C25' N26 C26A -176.4(16) . . . . ? C25' N26 C26A C26' -83.2(19) . . . . ? C25' N26 C26A C26B 161.9(16) . . . . ? N26 C26A C26' O26 -48(2) . . . . ? C26B C26A C26' O26 68(2) . . . . ? N26 C26A C26' N27 135.2(14) . . . . ? C26B C26A C26' N27 -109.1(15) . . . . ? C26' C26A C26B C26G 46(2) . . . . ? N26 C26A C26B C26G 161.1(19) . . . . ? C26A C26B C26G C26E 65(3) . . . . ? C26A C26B C26G C26D -171.5(19) . . . . ? O26 C26' N27 C27A 0(2) . . . . ? C26A C26' N27 C27A 176.6(14) . . . . ? C26' N27 C27A C27' -124.5(15) . . . . ? C26' N27 C27A C27B 106.6(16) . . . . ? C27B C27A C27' O27 66(2) . . . . ? N27 C27A C27' O27 -59(2) . . . . ? C27B C27A C27' N28 -109.4(18) . . . . ? N27 C27A C27' N28 125.5(14) . . . . ? C27' C27A C27B C27G 177.4(18) . . . . ? N27 C27A C27B C27G -60(2) . . . . ? C27' C27A C27B C27D 57(2) . . . . ? N27 C27A C27B C27D 178.6(15) . . . . ? O27 C27' N28 C28A 4(3) . . . . ? C27A C27' N28 C28A 179.2(16) . . . . ? C27' N28 C28A C28' -87(2) . . . . ? C27' N28 C28A C28B 154.4(18) . . . . ? N28 C28A C28' O28 -35(5) . . . . ? C28B C28A C28' O28 79(5) . . . . ? N28 C28A C28' O2M 144.8(15) . . . . ? C28B C28A C28' O2M -101(2) . . . . ? C28' C28A C28B C28D -180(2) . . . . ? N28 C28A C28B C28D -69(2) . . . . ? C28' C28A C28B C28G 65(3) . . . . ? N28 C28A C28B C28G 175.6(19) . . . . ? O28 C28' O2M C2M -2(3) . . . . ? C28A C28' O2M C2M 177.8(16) . . . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 23.26 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.379 _refine_diff_density_min -0.221 _refine_diff_density_rms 0.054 data_DPUF8-A _database_code_depnum_ccdc_archive 'CCDC 821278' #TrackingRef 'DPUF8-A.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; t-Butyloxycarbonyl-leucyl-phenylalanyl-valyl-D-prolyl-alpha -aminoisobutyryl-leucyl-phenylalanyl-valyl-methyl ester ; _chemical_name_common Boc-Leu-Phe-Val-D-Pro-Aib-Leu-Phe-Val-OMe _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C57 H88 N8 O12.50' _chemical_formula_weight 1085.35 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 18.41(2) _cell_length_b 23.22(3) _cell_length_c 19.24(3) _cell_angle_alpha 90.00 _cell_angle_beta 118.036(17) _cell_angle_gamma 90.00 _cell_volume 7260(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plates _exptl_crystal_colour 'color less' _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.48 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.993 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2344 _exptl_absorpt_coefficient_mu 0.070 _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 ; BRUKER AXS SMART APEX CCD with Mo source ; _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13869 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1911 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.20 _diffrn_reflns_theta_max 27.35 _reflns_number_total 13869 _reflns_number_gt 2772 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXD-97 (Schneider and Sheldrick, 2002)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.1163P)^2^+0.0000P] 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 'riding over the heavy atom' _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0273(19) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 10(10) _refine_ls_number_reflns 13869 _refine_ls_number_parameters 1349 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.2650 _refine_ls_R_factor_gt 0.1012 _refine_ls_wR_factor_ref 0.3090 _refine_ls_wR_factor_gt 0.2061 _refine_ls_goodness_of_fit_ref 0.865 _refine_ls_restrained_S_all 0.865 _refine_ls_shift/su_max 2.664 _refine_ls_shift/su_mean 0.303 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C11 C 0.1662(19) 0.519(2) 0.0192(14) 0.51(5) Uani 1 1 d D . . C12 C 0.1189(16) 0.514(3) -0.0701(15) 0.48(4) Uani 1 1 d D . . H12A H 0.0978 0.5508 -0.0923 0.714 Uiso 1 1 calc R . . H12B H 0.0739 0.4872 -0.0846 0.714 Uiso 1 1 calc R . . H12C H 0.1550 0.4999 -0.0897 0.714 Uiso 1 1 calc R . . C13 C 0.209(4) 0.471(2) 0.075(4) 0.50(4) Uani 1 1 d D . . H13A H 0.1798 0.4356 0.0553 0.751 Uiso 1 1 calc R . . H13B H 0.2122 0.4795 0.1254 0.751 Uiso 1 1 calc R . . H13C H 0.2641 0.4671 0.0817 0.751 Uiso 1 1 calc R . . C14 C 0.232(2) 0.563(3) 0.053(2) 0.66(9) Uani 1 1 d D . . H14A H 0.2130 0.5986 0.0245 0.996 Uiso 1 1 calc R . . H14B H 0.2801 0.5503 0.0498 0.996 Uiso 1 1 calc R . . H14C H 0.2467 0.5696 0.1076 0.996 Uiso 1 1 calc R . . O1 O 0.0943(7) 0.5325(9) 0.0420(9) 0.275(8) Uani 1 1 d . . . C10' C 0.0898(14) 0.5375(10) 0.1136(8) 0.191(8) Uani 1 1 d . . . O10 O 0.1638(9) 0.5181(8) 0.1695(10) 0.243(7) Uani 1 1 d . . . N11 N 0.0361(7) 0.5527(7) 0.1209(9) 0.198(7) Uani 1 1 d . . . H11 H -0.0067 0.5643 0.0794 0.238 Uiso 1 1 calc R . . C11A C 0.0333(6) 0.5544(6) 0.1918(7) 0.119(4) Uani 1 1 d U . . H11A H 0.0807 0.5332 0.2314 0.143 Uiso 1 1 calc R . . C11' C -0.0467(9) 0.5198(8) 0.1735(9) 0.148(5) Uani 1 1 d . . . O11 O -0.1108(5) 0.5324(4) 0.1107(5) 0.143(3) Uani 1 1 d . . . C11B C 0.0319(12) 0.6091(10) 0.2219(12) 0.224(10) Uani 1 1 d DU . . H11B H 0.0775 0.6300 0.2218 0.269 Uiso 1 1 calc R . . H11C H -0.0178 0.6274 0.1825 0.269 Uiso 1 1 calc R . . C11G C 0.0351(18) 0.6225(12) 0.2986(19) 0.310(19) Uani 1 1 d D . . H11G H -0.0090 0.6171 0.3130 0.372 Uiso 1 1 calc R . . C11D C 0.1413(17) 0.6092(19) 0.3583(15) 0.355(19) Uani 1 1 d . . . H11D H 0.1579 0.6228 0.4107 0.533 Uiso 1 1 calc R . . H11E H 0.1721 0.6290 0.3369 0.533 Uiso 1 1 calc R . . H11F H 0.1517 0.5686 0.3597 0.533 Uiso 1 1 calc R . . C11E C 0.071(3) 0.680(2) 0.289(2) 0.74(7) Uani 1 1 d D . . H11H H 0.0654 0.7086 0.3220 1.115 Uiso 1 1 calc R . . H11I H 0.0420 0.6922 0.2350 1.115 Uiso 1 1 calc R . . H11J H 0.1283 0.6749 0.3037 1.115 Uiso 1 1 calc R . . N12 N -0.0464(6) 0.4778(5) 0.2198(6) 0.132(3) Uani 1 1 d . . . H12 H -0.0008 0.4698 0.2607 0.158 Uiso 1 1 calc R . . C12A C -0.1209(6) 0.4433(6) 0.2054(5) 0.114(4) Uani 1 1 d . . . H12D H -0.1689 0.4577 0.1583 0.137 Uiso 1 1 calc R . . C12' C -0.1388(7) 0.4449(6) 0.2785(7) 0.130(4) Uani 1 1 d . . . O12 O -0.0777(4) 0.4407(4) 0.3491(4) 0.143(3) Uani 1 1 d . . . C12B C -0.1049(8) 0.3807(6) 0.1929(7) 0.134(4) Uani 1 1 d . . . H12E H -0.0499 0.3697 0.2320 0.161 Uiso 1 1 calc R . . H12F H -0.1439 0.3559 0.1990 0.161 Uiso 1 1 calc R . . C12G C -0.1140(8) 0.3735(5) 0.1081(5) 0.138(4) Uani 1 1 d G . . C12D C -0.1888(6) 0.3538(5) 0.0487(8) 0.167(6) Uani 1 1 d G . . H12G H -0.2331 0.3486 0.0586 0.200 Uiso 1 1 calc R . . C12E C -0.1973(9) 0.3420(6) -0.0256(6) 0.220(9) Uani 1 1 d G . . H12H H -0.2473 0.3289 -0.0654 0.264 Uiso 1 1 calc R . . C12F C -0.1310(12) 0.3499(7) -0.0404(7) 0.255(13) Uani 1 1 d G . . H12I H -0.1367 0.3420 -0.0901 0.305 Uiso 1 1 calc R . . C12H C -0.0562(10) 0.3696(7) 0.0190(10) 0.213(8) Uani 1 1 d G . . H12J H -0.0118 0.3748 0.0091 0.255 Uiso 1 1 calc R . . C12I C -0.0477(6) 0.3813(5) 0.0933(8) 0.191(7) Uani 1 1 d G . . H12K H 0.0023 0.3945 0.1330 0.229 Uiso 1 1 calc R . . N13 N -0.2163(5) 0.4455(4) 0.2608(5) 0.119(3) Uani 1 1 d . . . H13 H -0.2522 0.4516 0.2127 0.143 Uiso 1 1 calc R . . C13A C -0.2449(6) 0.4364(7) 0.3193(6) 0.118(4) Uani 1 1 d . . . H13D H -0.1975 0.4330 0.3718 0.141 Uiso 1 1 calc R . . C13' C -0.2889(8) 0.3781(8) 0.2948(7) 0.129(4) Uani 1 1 d . . . O13 O -0.3640(5) 0.3783(4) 0.2364(5) 0.141(3) Uani 1 1 d . . . C13B C -0.3035(10) 0.4838(9) 0.3201(10) 0.163(6) Uani 1 1 d . . . H13E H -0.3510 0.4858 0.2674 0.196 Uiso 1 1 calc R . . C13G C -0.3355(12) 0.4713(9) 0.3802(11) 0.208(8) Uani 1 1 d . . . H13F H -0.3621 0.4344 0.3690 0.313 Uiso 1 1 calc R . . H13G H -0.3740 0.5005 0.3763 0.313 Uiso 1 1 calc R . . H13H H -0.2900 0.4711 0.4325 0.313 Uiso 1 1 calc R . . C13D C -0.2633(11) 0.5434(10) 0.3404(10) 0.191(7) Uani 1 1 d . . . H13I H -0.2460 0.5541 0.3023 0.286 Uiso 1 1 calc R . . H13J H -0.2164 0.5423 0.3918 0.286 Uiso 1 1 calc R . . H13K H -0.3023 0.5710 0.3399 0.286 Uiso 1 1 calc R . . N14 N -0.2513(7) 0.3292(7) 0.3291(7) 0.146(4) Uani 1 1 d . . . C14A C -0.2939(10) 0.2731(6) 0.2880(7) 0.151(5) Uani 1 1 d . . . H14D H -0.3452 0.2640 0.2894 0.181 Uiso 1 1 calc R . . C14' C -0.2993(10) 0.2742(7) 0.2081(10) 0.143(5) Uani 1 1 d . . . O14 O -0.2516(6) 0.2934(5) 0.1869(5) 0.161(4) Uani 1 1 d . . . C14B C -0.2175(13) 0.2311(8) 0.3386(9) 0.218(9) Uani 1 1 d . . . H14E H -0.2364 0.1948 0.3493 0.261 Uiso 1 1 calc R . . H14F H -0.1861 0.2234 0.3108 0.261 Uiso 1 1 calc R . . C14G C -0.1643(13) 0.2647(12) 0.4166(15) 0.283(13) Uani 1 1 d . . . H14G H -0.1869 0.2599 0.4528 0.340 Uiso 1 1 calc R . . H14H H -0.1083 0.2504 0.4417 0.340 Uiso 1 1 calc R . . C14D C -0.1659(10) 0.3270(7) 0.3955(9) 0.175(6) Uani 1 1 d . . . H14I H -0.1251 0.3358 0.3786 0.210 Uiso 1 1 calc R . . H14J H -0.1586 0.3523 0.4384 0.210 Uiso 1 1 calc R . . N15 N -0.3786(6) 0.2519(4) 0.1484(5) 0.134(3) Uani 1 1 d . . . H15 H -0.4145 0.2427 0.1632 0.160 Uiso 1 1 calc R . . C15A C -0.4007(8) 0.2441(6) 0.0660(7) 0.130(4) Uani 1 1 d . . . C15' C -0.4197(7) 0.3068(7) 0.0242(8) 0.132(4) Uani 1 1 d . . . O15 O -0.4247(5) 0.3117(4) -0.0462(6) 0.151(3) Uani 1 1 d . . . C15B C -0.3392(11) 0.2171(8) 0.0441(9) 0.193(7) Uani 1 1 d . . . H15A H -0.2869 0.2359 0.0725 0.290 Uiso 1 1 calc R . . H15B H -0.3584 0.2214 -0.0115 0.290 Uiso 1 1 calc R . . H15C H -0.3333 0.1769 0.0573 0.290 Uiso 1 1 calc R . . C15G C -0.4901(8) 0.2173(7) 0.0209(8) 0.167(5) Uani 1 1 d . . . H15D H -0.5266 0.2380 0.0348 0.250 Uiso 1 1 calc R . . H15E H -0.4883 0.1776 0.0354 0.250 Uiso 1 1 calc R . . H15F H -0.5097 0.2201 -0.0349 0.250 Uiso 1 1 calc R . . N16 N -0.4289(5) 0.3549(6) 0.0585(6) 0.130(3) Uani 1 1 d . . . H16 H -0.4209 0.3517 0.1061 0.156 Uiso 1 1 calc R . . C16A C -0.4517(7) 0.4140(5) 0.0216(6) 0.105(3) Uani 1 1 d . . . H16A H -0.4948 0.4108 -0.0332 0.126 Uiso 1 1 calc R . . C16' C -0.3758(6) 0.4428(5) 0.0252(7) 0.115(3) Uani 1 1 d . . . O16 O -0.3147(4) 0.4537(4) 0.0905(3) 0.139(3) Uani 1 1 d . . . C16B C -0.4832(6) 0.4441(5) 0.0676(6) 0.108(3) Uani 1 1 d . . . H16B H -0.4411 0.4451 0.1223 0.130 Uiso 1 1 calc R . . H16C H -0.5302 0.4233 0.0649 0.130 Uiso 1 1 calc R . . C16G C -0.5097(9) 0.5072(8) 0.0374(10) 0.163(7) Uani 1 1 d . . . H16G H -0.4622 0.5253 0.0362 0.196 Uiso 1 1 calc R . . C16D C -0.5284(10) 0.5408(10) 0.0876(12) 0.224(9) Uani 1 1 d . . . H16D H -0.4834 0.5391 0.1401 0.336 Uiso 1 1 calc R . . H16E H -0.5773 0.5262 0.0873 0.336 Uiso 1 1 calc R . . H16F H -0.5371 0.5800 0.0696 0.336 Uiso 1 1 calc R . . C16E C -0.5828(10) 0.5113(8) -0.0482(10) 0.191(6) Uani 1 1 d . . . H16H H -0.5685 0.4915 -0.0838 0.287 Uiso 1 1 calc R . . H16I H -0.5940 0.5510 -0.0633 0.287 Uiso 1 1 calc R . . H16J H -0.6309 0.4938 -0.0498 0.287 Uiso 1 1 calc R . . N17 N -0.3824(6) 0.4558(5) -0.0448(5) 0.132(3) Uani 1 1 d . . . H17 H -0.4243 0.4435 -0.0866 0.158 Uiso 1 1 calc R . . C17A C -0.3178(8) 0.4919(8) -0.0527(7) 0.134(4) Uani 1 1 d . . . H17A H -0.2631 0.4822 -0.0102 0.161 Uiso 1 1 calc R . . C17' C -0.3367(9) 0.5550(9) -0.0458(8) 0.135(5) Uani 1 1 d . . . O17 O -0.4056(6) 0.5753(5) -0.0905(6) 0.181(4) Uani 1 1 d . . . C17B C -0.3214(7) 0.4791(7) -0.1344(6) 0.143(5) Uani 1 1 d . . . H17B H -0.3105 0.4386 -0.1374 0.171 Uiso 1 1 calc R . . H17C H -0.3763 0.4874 -0.1762 0.171 Uiso 1 1 calc R . . C17G C -0.2598(7) 0.5146(5) -0.1469(7) 0.155(5) Uani 1 1 d G . . C17D C -0.1763(8) 0.5052(5) -0.0983(5) 0.166(6) Uani 1 1 d G . . H17D H -0.1593 0.4773 -0.0591 0.199 Uiso 1 1 calc R . . C17E C -0.1183(6) 0.5375(7) -0.1083(8) 0.234(11) Uani 1 1 d G . . H17E H -0.0625 0.5312 -0.0757 0.280 Uiso 1 1 calc R . . C17F C -0.1438(10) 0.5793(6) -0.1668(10) 0.275(15) Uani 1 1 d G . . H17F H -0.1050 0.6009 -0.1735 0.330 Uiso 1 1 calc R . . C17H C -0.2272(11) 0.5887(5) -0.2154(8) 0.268(13) Uani 1 1 d G . . H17H H -0.2443 0.6166 -0.2546 0.321 Uiso 1 1 calc R . . C17I C -0.2852(7) 0.5564(6) -0.2054(6) 0.170(6) Uani 1 1 d G . . H17I H -0.3411 0.5626 -0.2380 0.204 Uiso 1 1 calc R . . N18 N -0.2725(8) 0.5839(6) 0.0056(7) 0.138(4) Uani 1 1 d . . . H18 H -0.2279 0.5650 0.0336 0.166 Uiso 1 1 calc R . . C18A C -0.2721(10) 0.6403(15) 0.0171(10) 0.177(8) Uani 1 1 d . . . H18A H -0.3288 0.6537 -0.0143 0.212 Uiso 1 1 calc R . . C18' C -0.2191(19) 0.6771(9) -0.0054(17) 0.194(9) Uani 1 1 d . . . O18 O -0.2425(14) 0.7164(10) -0.0452(11) 0.278(9) Uani 1 1 d . . . C18B C -0.243(2) 0.6594(9) 0.111(3) 0.34(2) Uani 1 1 d D . . H18B H -0.1877 0.6440 0.1445 0.410 Uiso 1 1 calc R . . C18G C -0.244(3) 0.7150(15) 0.1285(16) 0.38(2) Uani 1 1 d . . . H18C H -0.2054 0.7361 0.1184 0.570 Uiso 1 1 calc R . . H18D H -0.2301 0.7185 0.1832 0.570 Uiso 1 1 calc R . . H18E H -0.2985 0.7303 0.0967 0.570 Uiso 1 1 calc R . . C18D C -0.306(3) 0.6266(11) 0.130(2) 0.48(3) Uani 1 1 d D . . H18F H -0.3053 0.5863 0.1195 0.718 Uiso 1 1 calc R . . H18G H -0.3607 0.6415 0.0971 0.718 Uiso 1 1 calc R . . H18H H -0.2921 0.6322 0.1841 0.718 Uiso 1 1 calc R . . O1ME O -0.1474(13) 0.6648(7) 0.0277(9) 0.250(7) Uani 1 1 d . . . C1ME C -0.0870(18) 0.6928(14) 0.0016(17) 0.339(18) Uani 1 1 d . . . H1M1 H -0.0316 0.6819 0.0377 0.508 Uiso 1 1 calc R . . H1M2 H -0.0921 0.7339 0.0013 0.508 Uiso 1 1 calc R . . H1M3 H -0.1002 0.6797 -0.0503 0.508 Uiso 1 1 calc R . . C21 C -0.1054(13) 0.4123(19) 0.6872(11) 0.258(15) Uani 1 1 d . . . C22 C -0.0615(14) 0.386(2) 0.7749(12) 0.44(3) Uani 1 1 d . . . H22A H -0.0305 0.4155 0.8118 0.657 Uiso 1 1 calc R . . H22B H -0.0252 0.3553 0.7776 0.657 Uiso 1 1 calc R . . H22C H -0.1026 0.3712 0.7875 0.657 Uiso 1 1 calc R . . C23 C -0.1658(14) 0.4635(15) 0.6564(17) 0.290(14) Uani 1 1 d . . . H23A H -0.1839 0.4687 0.6012 0.435 Uiso 1 1 calc R . . H23B H -0.1386 0.4979 0.6842 0.435 Uiso 1 1 calc R . . H23C H -0.2125 0.4559 0.6646 0.435 Uiso 1 1 calc R . . C24 C -0.1550(19) 0.3587(13) 0.6295(17) 0.310(15) Uani 1 1 d . . . H24A H -0.1780 0.3708 0.5756 0.465 Uiso 1 1 calc R . . H24B H -0.1985 0.3465 0.6403 0.465 Uiso 1 1 calc R . . H24C H -0.1178 0.3272 0.6385 0.465 Uiso 1 1 calc R . . O2 O -0.0327(6) 0.4264(7) 0.6721(7) 0.198(5) Uani 1 1 d . . . C20' C -0.0444(12) 0.4462(8) 0.6028(11) 0.162(5) Uani 1 1 d . . . O20 O -0.1100(6) 0.4415(6) 0.5406(6) 0.187(4) Uani 1 1 d . . . N21 N 0.0268(7) 0.4577(6) 0.6016(6) 0.152(4) Uani 1 1 d . . . H21 H 0.0711 0.4508 0.6446 0.182 Uiso 1 1 calc R . . C21A C 0.0385(10) 0.4800(9) 0.5380(8) 0.167(6) Uani 1 1 d . . . H21A H -0.0128 0.4739 0.4891 0.200 Uiso 1 1 calc R . . C21' C 0.1072(6) 0.4491(5) 0.5297(8) 0.120(4) Uani 1 1 d . . . O21 O 0.1753(4) 0.4435(5) 0.6003(4) 0.150(3) Uani 1 1 d . . . C21B C 0.0524(10) 0.5449(10) 0.5493(12) 0.188(7) Uani 1 1 d . . . H21B H 0.0565 0.5514 0.6008 0.226 Uiso 1 1 calc R . . H21C H 0.1080 0.5495 0.5568 0.226 Uiso 1 1 calc R . . C21G C 0.020(4) 0.5850(15) 0.515(3) 0.83(10) Uani 1 1 d . . . H21G H -0.0193 0.5878 0.5360 0.993 Uiso 1 1 calc R . . C21D C -0.0450(18) 0.5905(8) 0.425(4) 0.73(6) Uani 1 1 d . . . H21D H -0.0229 0.6143 0.3991 1.094 Uiso 1 1 calc R . . H21E H -0.0945 0.6076 0.4209 1.094 Uiso 1 1 calc R . . H21F H -0.0571 0.5530 0.4018 1.094 Uiso 1 1 calc R . . C21E C 0.062(3) 0.6354(12) 0.549(3) 0.71(6) Uani 1 1 d . . . H21H H 0.0548 0.6620 0.5081 1.068 Uiso 1 1 calc R . . H21I H 0.1192 0.6272 0.5808 1.068 Uiso 1 1 calc R . . H21J H 0.0401 0.6519 0.5811 1.068 Uiso 1 1 calc R . . N22 N 0.1018(5) 0.4309(4) 0.4682(4) 0.103(3) Uani 1 1 d . . . H22 H 0.0570 0.4390 0.4263 0.124 Uiso 1 1 calc R . . C22A C 0.1554(8) 0.4007(5) 0.4580(5) 0.111(4) Uani 1 1 d . . . H22D H 0.2063 0.4005 0.5082 0.133 Uiso 1 1 calc R . . C22' C 0.1769(7) 0.4217(6) 0.3966(7) 0.130(4) Uani 1 1 d . . . O22 O 0.1232(4) 0.4435(4) 0.3322(4) 0.137(3) Uani 1 1 d . . . C22B C 0.1296(8) 0.3383(6) 0.4363(7) 0.136(4) Uani 1 1 d . . . H22E H 0.1680 0.3200 0.4220 0.163 Uiso 1 1 calc R . . H22F H 0.0757 0.3376 0.3903 0.163 Uiso 1 1 calc R . . C22G C 0.1260(9) 0.3031(5) 0.5026(5) 0.137(5) Uani 1 1 d G . . C22D C 0.1907(7) 0.2662(6) 0.5474(8) 0.190(7) Uani 1 1 d G . . H22G H 0.2342 0.2620 0.5360 0.228 Uiso 1 1 calc R . . C22E C 0.1905(8) 0.2357(5) 0.6095(7) 0.194(8) Uani 1 1 d G . . H22H H 0.2338 0.2110 0.6395 0.233 Uiso 1 1 calc R . . C22F C 0.1255(11) 0.2420(5) 0.6266(6) 0.235(13) Uani 1 1 d G . . H22I H 0.1254 0.2215 0.6681 0.282 Uiso 1 1 calc R . . C22H C 0.0608(8) 0.2789(6) 0.5817(9) 0.186(6) Uani 1 1 d G . . H22J H 0.0173 0.2831 0.5932 0.223 Uiso 1 1 calc R . . C22I C 0.0610(7) 0.3094(4) 0.5197(8) 0.161(6) Uani 1 1 d G . . H22K H 0.0177 0.3341 0.4897 0.193 Uiso 1 1 calc R . . N23 N 0.2546(6) 0.4174(5) 0.4102(6) 0.129(3) Uani 1 1 d . . . H23 H 0.2908 0.4070 0.4565 0.155 Uiso 1 1 calc R . . C23A C 0.2831(7) 0.4289(7) 0.3526(8) 0.127(4) Uani 1 1 d . . . H23D H 0.2360 0.4417 0.3036 0.153 Uiso 1 1 calc R . . C23' C 0.3107(11) 0.3663(11) 0.3379(8) 0.175(8) Uani 1 1 d . . . O23 O 0.3806(6) 0.3492(5) 0.3896(6) 0.168(4) Uani 1 1 d . . . C23B C 0.3495(11) 0.4742(13) 0.3774(10) 0.198(9) Uani 1 1 d . . . H23E H 0.3956 0.4614 0.4271 0.237 Uiso 1 1 calc R . . C23G C 0.3812(11) 0.4780(11) 0.3166(12) 0.228(9) Uani 1 1 d . . . H23F H 0.3975 0.4404 0.3083 0.342 Uiso 1 1 calc R . . H23G H 0.4277 0.5036 0.3356 0.342 Uiso 1 1 calc R . . H23H H 0.3383 0.4925 0.2677 0.342 Uiso 1 1 calc R . . C23D C 0.3270(16) 0.5311(10) 0.3905(17) 0.266(13) Uani 1 1 d . . . H23I H 0.3099 0.5295 0.4305 0.399 Uiso 1 1 calc R . . H23J H 0.2825 0.5454 0.3425 0.399 Uiso 1 1 calc R . . H23K H 0.3735 0.5564 0.4071 0.399 Uiso 1 1 calc R . . N24 N 0.2564(8) 0.3328(10) 0.2803(8) 0.191(6) Uani 1 1 d . . . C24A C 0.2704(12) 0.2687(9) 0.2790(10) 0.172(6) Uani 1 1 d . . . H24D H 0.3213 0.2611 0.2761 0.207 Uiso 1 1 calc R . . C24' C 0.2771(14) 0.2485(9) 0.3504(12) 0.169(7) Uani 1 1 d . . . O24 O 0.2397(9) 0.2556(7) 0.3847(9) 0.211(6) Uani 1 1 d . . . C24B C 0.1980(15) 0.2488(12) 0.2063(12) 0.250(11) Uani 1 1 d . . . H24E H 0.2157 0.2232 0.1773 0.300 Uiso 1 1 calc R . . H24F H 0.1610 0.2276 0.2199 0.300 Uiso 1 1 calc R . . C24G C 0.1563(13) 0.2972(11) 0.1586(13) 0.243(10) Uani 1 1 d . . . H24G H 0.0981 0.2890 0.1272 0.291 Uiso 1 1 calc R . . H24H H 0.1789 0.3066 0.1236 0.291 Uiso 1 1 calc R . . C24D C 0.1701(9) 0.3500(8) 0.2187(9) 0.182(6) Uani 1 1 d . . . H24I H 0.1689 0.3872 0.1953 0.218 Uiso 1 1 calc R . . H24J H 0.1310 0.3494 0.2392 0.218 Uiso 1 1 calc R . . N25 N 0.3556(11) 0.2090(6) 0.3928(8) 0.181(5) Uani 1 1 d . . . H25 H 0.3864 0.2074 0.3704 0.217 Uiso 1 1 calc R . . C25A C 0.3821(14) 0.1765(11) 0.4612(11) 0.197(8) Uani 1 1 d . . . C25' C 0.4127(13) 0.2111(8) 0.5493(17) 0.225(13) Uani 1 1 d . . . O25 O 0.4220(10) 0.1939(6) 0.6056(7) 0.220(6) Uani 1 1 d . . . C25B C 0.315(2) 0.1401(12) 0.4615(15) 0.296(13) Uani 1 1 d . . . H25A H 0.2901 0.1172 0.4144 0.444 Uiso 1 1 calc R . . H25B H 0.2738 0.1645 0.4636 0.444 Uiso 1 1 calc R . . H25C H 0.3375 0.1152 0.5067 0.444 Uiso 1 1 calc R . . C25G C 0.4522(14) 0.1370(10) 0.4767(16) 0.305(15) Uani 1 1 d . . . H25D H 0.4974 0.1589 0.4789 0.457 Uiso 1 1 calc R . . H25E H 0.4351 0.1091 0.4352 0.457 Uiso 1 1 calc R . . H25F H 0.4691 0.1177 0.5261 0.457 Uiso 1 1 calc R . . N26 N 0.4253(6) 0.2626(8) 0.5315(6) 0.161(5) Uani 1 1 d . . . H26 H 0.4081 0.2723 0.4832 0.194 Uiso 1 1 calc R . . C26A C 0.4738(9) 0.3084(8) 0.6014(9) 0.148(5) Uani 1 1 d . . . H26A H 0.5118 0.2876 0.6491 0.178 Uiso 1 1 calc R . . C26' C 0.4074(7) 0.3399(6) 0.6174(8) 0.122(4) Uani 1 1 d . . . O26 O 0.3549(5) 0.3688(4) 0.5662(5) 0.144(3) Uani 1 1 d . . . C26B C 0.5214(10) 0.3555(11) 0.5841(8) 0.193(8) Uani 1 1 d . . . H26B H 0.4807 0.3786 0.5416 0.232 Uiso 1 1 calc R . . H26C H 0.5534 0.3361 0.5629 0.232 Uiso 1 1 calc R . . C26G C 0.5804(16) 0.3983(12) 0.6470(14) 0.238(11) Uani 1 1 d . . . H26G H 0.5514 0.4157 0.6733 0.286 Uiso 1 1 calc R . . C26D C 0.6078(19) 0.444(2) 0.6127(19) 0.38(2) Uani 1 1 d . . . H26D H 0.6411 0.4713 0.6531 0.571 Uiso 1 1 calc R . . H26E H 0.5607 0.4640 0.5728 0.571 Uiso 1 1 calc R . . H26F H 0.6395 0.4282 0.5897 0.571 Uiso 1 1 calc R . . C26E C 0.6600(10) 0.3644(15) 0.7121(13) 0.307(17) Uani 1 1 d . . . H26H H 0.6425 0.3322 0.7316 0.461 Uiso 1 1 calc R . . H26I H 0.6923 0.3900 0.7548 0.461 Uiso 1 1 calc R . . H26J H 0.6927 0.3510 0.6885 0.461 Uiso 1 1 calc R . . N27 N 0.4174(6) 0.3342(4) 0.6921(6) 0.129(3) Uani 1 1 d . . . H27 H 0.4577 0.3134 0.7246 0.155 Uiso 1 1 calc R . . C27A C 0.3658(7) 0.3602(5) 0.7199(6) 0.097(3) Uani 1 1 d . . . H27A H 0.3097 0.3634 0.6764 0.117 Uiso 1 1 calc R . . C27' C 0.4006(8) 0.4216(6) 0.7494(7) 0.118(4) Uani 1 1 d . . . O27 O 0.4702(4) 0.4279(4) 0.8055(4) 0.141(3) Uani 1 1 d . . . C27B C 0.3645(8) 0.3270(7) 0.7834(8) 0.149(5) Uani 1 1 d . . . H27B H 0.4203 0.3256 0.8263 0.178 Uiso 1 1 calc R . . H27C H 0.3491 0.2878 0.7647 0.178 Uiso 1 1 calc R . . C27G C 0.3090(7) 0.3468(5) 0.8172(8) 0.136(4) Uani 1 1 d G . . C27D C 0.2272(7) 0.3606(5) 0.7673(6) 0.182(6) Uani 1 1 d G . . H27D H 0.2077 0.3614 0.7131 0.219 Uiso 1 1 calc R . . C27E C 0.1745(6) 0.3732(6) 0.7985(9) 0.193(7) Uani 1 1 d G . . H27E H 0.1198 0.3825 0.7652 0.231 Uiso 1 1 calc R . . C27F C 0.2036(10) 0.3721(6) 0.8795(10) 0.216(8) Uani 1 1 d G . . H27F H 0.1684 0.3805 0.9004 0.259 Uiso 1 1 calc R . . C27H C 0.2854(11) 0.3583(7) 0.9294(6) 0.244(11) Uani 1 1 d G . . H27H H 0.3049 0.3575 0.9835 0.293 Uiso 1 1 calc R . . C27I C 0.3381(7) 0.3456(6) 0.8982(7) 0.212(9) Uani 1 1 d G . . H27I H 0.3928 0.3364 0.9315 0.255 Uiso 1 1 calc R . . N28 N 0.3495(7) 0.4640(5) 0.7147(6) 0.132(3) Uani 1 1 d . . . H28 H 0.2997 0.4562 0.6803 0.158 Uiso 1 1 calc R . . C28A C 0.3727(9) 0.5197(10) 0.7313(9) 0.168(8) Uani 1 1 d . . . H28A H 0.4285 0.5192 0.7757 0.202 Uiso 1 1 calc R . . C28' C 0.3228(14) 0.5583(8) 0.7556(9) 0.176(8) Uani 1 1 d U . . O28 O 0.3283(8) 0.6120(6) 0.7738(7) 0.203(4) Uani 1 1 d U . . C28B C 0.3781(11) 0.5578(7) 0.6612(10) 0.166(6) Uani 1 1 d . . . H28B H 0.3934 0.5975 0.6797 0.200 Uiso 1 1 calc R . . C28G C 0.2945(8) 0.5581(8) 0.5892(8) 0.181(6) Uani 1 1 d . . . H28C H 0.2549 0.5749 0.6022 0.272 Uiso 1 1 calc R . . H28D H 0.2785 0.5193 0.5713 0.272 Uiso 1 1 calc R . . H28E H 0.2971 0.5802 0.5482 0.272 Uiso 1 1 calc R . . C28D C 0.4438(11) 0.5323(10) 0.6461(11) 0.208(8) Uani 1 1 d . . . H28F H 0.4952 0.5328 0.6939 0.312 Uiso 1 1 calc R . . H28G H 0.4488 0.5543 0.6064 0.312 Uiso 1 1 calc R . . H28H H 0.4296 0.4933 0.6285 0.312 Uiso 1 1 calc R . . O2ME O 0.2625(7) 0.5293(5) 0.7624(6) 0.172(4) Uani 1 1 d . . . C2ME C 0.2106(9) 0.5617(9) 0.7871(9) 0.199(7) Uani 1 1 d . . . H2M1 H 0.1700 0.5364 0.7885 0.298 Uiso 1 1 calc R . . H2M2 H 0.1837 0.5923 0.7505 0.298 Uiso 1 1 calc R . . H2M3 H 0.2440 0.5775 0.8386 0.298 Uiso 1 1 calc R . . O2W O 0.5642(8) 0.2711(9) 0.8133(7) 0.279(8) Uani 1 1 d . . . O1S1 O -0.5288(12) 0.2302(9) 0.3242(11) 0.260(7) Uani 1 1 d D . . O1S2 O -0.5047(14) 0.2495(13) 0.1930(15) 0.298(10) Uani 1 1 d . . . C1S2 C -0.523(2) 0.291(3) 0.241(4) 0.51(5) Uani 1 1 d U . . H1S1 H -0.5827 0.2943 0.2161 0.615 Uiso 1 1 calc R . . H1S2 H -0.5030 0.3282 0.2339 0.615 Uiso 1 1 calc R . . C1S4 C -0.494(2) 0.2849(10) 0.328(3) 0.51(4) Uani 1 1 d DU . . H1S3 H -0.4348 0.2847 0.3580 0.609 Uiso 1 1 calc R . . H1S4 H -0.5172 0.3142 0.3476 0.609 Uiso 1 1 calc R . . C1S3 C -0.521(2) 0.1876(11) 0.285(4) 0.48(4) Uani 1 1 d . . . H1S5 H -0.5666 0.1618 0.2751 0.576 Uiso 1 1 calc R . . H1S6 H -0.4717 0.1676 0.3209 0.576 Uiso 1 1 calc R . . C1S1 C -0.518(3) 0.191(2) 0.1963(17) 0.40(3) Uani 1 1 d . . . H1S7 H -0.4727 0.1679 0.1981 0.481 Uiso 1 1 calc R . . H1S8 H -0.5690 0.1781 0.1524 0.481 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 C11 0.28(3) 1.18(14) 0.19(2) -0.18(5) 0.20(3) -0.14(6) C12 0.29(3) 0.95(11) 0.28(3) -0.04(5) 0.22(3) -0.15(5) C13 0.64(10) 0.41(6) 0.72(10) 0.15(7) 0.55(9) 0.22(7) C14 0.19(3) 1.4(2) 0.30(4) 0.13(8) 0.02(3) -0.28(7) O1 0.147(8) 0.49(3) 0.204(12) 0.050(14) 0.099(9) 0.030(12) C10' 0.160(15) 0.34(3) 0.074(8) 0.020(11) 0.054(10) -0.037(17) O10 0.180(11) 0.37(2) 0.233(14) 0.032(13) 0.138(11) 0.070(12) N11 0.124(8) 0.325(19) 0.222(15) 0.079(12) 0.144(10) 0.053(10) C11A 0.081(7) 0.178(11) 0.123(8) -0.014(8) 0.068(6) 0.018(7) C11' 0.125(10) 0.219(16) 0.107(10) 0.032(10) 0.060(9) 0.040(10) O11 0.123(6) 0.139(7) 0.142(7) 0.047(5) 0.042(6) 0.015(5) C11B 0.165(15) 0.247(19) 0.226(17) -0.079(16) 0.063(13) 0.060(15) C11G 0.27(3) 0.26(2) 0.49(7) 0.00(3) 0.25(4) 0.01(2) C11D 0.23(3) 0.51(6) 0.21(2) 0.00(3) 0.013(19) 0.06(3) C11E 0.48(6) 0.86(10) 0.38(4) 0.30(6) -0.22(4) -0.51(7) N12 0.111(7) 0.190(10) 0.087(6) -0.001(7) 0.040(5) -0.003(7) C12A 0.094(7) 0.175(12) 0.048(5) 0.003(6) 0.012(5) -0.008(8) C12' 0.086(7) 0.151(10) 0.099(8) -0.010(8) -0.001(6) -0.015(8) O12 0.096(4) 0.219(9) 0.077(4) 0.000(5) 0.010(3) 0.002(5) C12B 0.130(9) 0.134(11) 0.139(10) -0.021(8) 0.063(7) -0.004(8) C12G 0.131(10) 0.143(11) 0.112(10) -0.017(8) 0.032(8) -0.013(9) C12D 0.190(14) 0.145(12) 0.114(10) -0.012(9) 0.029(10) 0.000(10) C12E 0.211(19) 0.25(2) 0.148(16) -0.046(15) 0.043(14) 0.009(17) C12F 0.23(2) 0.40(4) 0.160(16) -0.049(19) 0.112(17) -0.03(3) C12H 0.24(2) 0.216(19) 0.23(2) 0.019(18) 0.144(19) -0.030(17) C12I 0.163(13) 0.30(2) 0.126(11) 0.018(13) 0.082(10) 0.011(14) N13 0.096(6) 0.165(8) 0.076(5) -0.008(5) 0.023(5) -0.018(6) C13A 0.068(5) 0.187(13) 0.076(6) -0.014(7) 0.015(5) -0.009(8) C13' 0.108(9) 0.184(14) 0.081(7) 0.003(9) 0.032(7) -0.013(10) O13 0.106(5) 0.149(7) 0.130(6) 0.003(5) 0.024(5) -0.015(5) C13B 0.124(10) 0.177(16) 0.162(14) -0.027(11) 0.046(10) 0.012(11) C13G 0.27(2) 0.227(18) 0.193(15) -0.012(14) 0.158(16) 0.013(15) C13D 0.170(15) 0.24(2) 0.167(14) 0.015(15) 0.083(12) 0.024(16) N14 0.116(8) 0.177(12) 0.122(8) 0.017(9) 0.037(7) -0.010(9) C14A 0.209(14) 0.123(10) 0.077(7) 0.029(7) 0.031(8) -0.029(10) C14' 0.128(12) 0.134(12) 0.148(13) 0.011(9) 0.049(11) -0.014(9) O14 0.146(8) 0.206(10) 0.113(6) -0.014(6) 0.047(6) -0.036(7) C14B 0.25(2) 0.185(16) 0.111(10) -0.004(11) -0.004(12) 0.013(15) C14G 0.178(17) 0.25(3) 0.27(3) -0.03(2) -0.017(16) -0.012(17) C14D 0.189(14) 0.102(11) 0.165(12) 0.045(9) 0.025(11) 0.018(10) N15 0.127(7) 0.156(9) 0.087(6) 0.000(6) 0.025(5) -0.001(7) C15A 0.135(10) 0.127(10) 0.104(9) 0.025(8) 0.037(8) -0.022(8) C15' 0.099(8) 0.170(14) 0.072(7) -0.019(9) -0.006(6) -0.006(8) O15 0.131(6) 0.183(8) 0.115(6) 0.008(6) 0.038(5) 0.012(6) C15B 0.195(15) 0.199(16) 0.162(12) 0.025(11) 0.064(12) 0.098(13) C15G 0.145(11) 0.166(13) 0.144(10) -0.032(9) 0.030(9) -0.060(10) N16 0.096(6) 0.168(11) 0.109(7) -0.019(8) 0.034(5) -0.020(7) C16A 0.105(8) 0.094(8) 0.097(7) 0.008(6) 0.032(6) 0.014(7) C16' 0.091(7) 0.130(9) 0.106(8) 0.026(7) 0.031(7) -0.006(7) O16 0.093(4) 0.212(9) 0.062(4) 0.011(5) -0.006(3) 0.003(5) C16B 0.085(6) 0.095(8) 0.124(8) 0.011(7) 0.033(6) 0.035(6) C16G 0.114(10) 0.208(18) 0.169(14) -0.080(14) 0.068(10) -0.009(11) C16D 0.132(13) 0.25(2) 0.224(19) 0.002(17) 0.029(13) 0.032(13) C16E 0.145(12) 0.199(16) 0.195(15) 0.053(12) 0.052(11) 0.034(11) N17 0.104(6) 0.164(9) 0.084(6) -0.002(6) 0.008(5) -0.012(6) C17A 0.100(9) 0.178(14) 0.095(9) 0.018(8) 0.021(6) 0.004(10) C17' 0.102(9) 0.173(16) 0.096(8) 0.011(10) 0.018(7) -0.017(11) O17 0.126(7) 0.187(9) 0.166(8) 0.015(7) 0.014(6) 0.033(6) C17B 0.126(9) 0.198(13) 0.072(7) -0.007(7) 0.019(6) -0.037(9) C17G 0.144(12) 0.192(15) 0.114(10) -0.018(10) 0.048(9) -0.032(11) C17D 0.109(10) 0.258(18) 0.139(11) 0.053(11) 0.066(10) -0.010(11) C17E 0.182(17) 0.39(3) 0.138(14) -0.072(17) 0.085(13) 0.02(2) C17F 0.21(2) 0.44(5) 0.149(17) -0.03(2) 0.054(15) -0.09(3) C17H 0.41(4) 0.172(18) 0.20(2) 0.091(16) 0.13(2) -0.03(2) C17I 0.195(14) 0.114(11) 0.132(11) 0.032(9) 0.019(10) 0.009(10) N18 0.157(12) 0.098(8) 0.136(9) 0.013(7) 0.049(8) 0.029(8) C18A 0.102(10) 0.22(3) 0.149(14) 0.022(17) 0.013(9) 0.018(16) C18' 0.19(2) 0.098(14) 0.21(2) 0.024(14) 0.027(19) 0.005(15) O18 0.33(2) 0.210(17) 0.265(17) 0.052(14) 0.111(16) -0.016(16) C18B 0.64(6) 0.077(12) 0.58(7) 0.06(2) 0.50(6) 0.05(2) C18G 0.60(6) 0.23(3) 0.24(2) 0.04(2) 0.13(3) -0.06(3) C18D 1.07(11) 0.14(2) 0.41(4) -0.04(2) 0.50(6) -0.06(4) O1ME 0.208(14) 0.221(15) 0.238(14) 0.088(11) 0.036(12) -0.007(13) C1ME 0.31(3) 0.32(3) 0.32(3) 0.06(2) 0.10(3) -0.16(3) C21 0.148(14) 0.51(5) 0.136(14) 0.03(2) 0.086(12) -0.03(2) C22 0.204(18) 0.95(10) 0.160(17) -0.04(3) 0.087(14) -0.22(4) C23 0.161(16) 0.42(4) 0.33(3) 0.00(3) 0.15(2) 0.01(2) C24 0.36(3) 0.37(4) 0.28(3) -0.11(3) 0.22(3) -0.13(3) O2 0.128(7) 0.327(15) 0.143(8) 0.011(9) 0.066(6) 0.000(8) C20' 0.135(13) 0.204(16) 0.118(12) 0.002(12) 0.036(11) -0.012(12) O20 0.107(6) 0.296(14) 0.143(7) -0.017(8) 0.046(6) -0.002(8) N21 0.089(7) 0.215(12) 0.115(8) -0.016(8) 0.017(6) 0.014(7) C21A 0.224(15) 0.184(17) 0.077(8) 0.014(9) 0.059(9) 0.007(12) C21' 0.071(6) 0.139(10) 0.166(10) -0.046(9) 0.069(7) 0.014(7) O21 0.089(4) 0.230(9) 0.103(5) -0.006(6) 0.022(4) 0.010(6) C21B 0.120(11) 0.19(2) 0.214(19) 0.005(16) 0.048(11) 0.015(12) C21G 0.73(10) 0.16(3) 0.60(8) 0.05(4) -0.50(8) -0.03(4) C21D 0.25(3) 0.063(11) 1.25(13) -0.13(3) -0.17(5) -0.036(14) C21E 0.63(6) 0.17(3) 0.69(8) -0.19(4) -0.23(6) -0.18(3) N22 0.154(7) 0.123(7) 0.076(4) -0.045(4) 0.091(5) 0.013(5) C22A 0.191(11) 0.113(9) 0.043(5) -0.008(5) 0.066(6) 0.019(8) C22' 0.085(7) 0.163(11) 0.090(7) -0.028(7) -0.002(6) -0.010(7) O22 0.096(5) 0.190(8) 0.099(5) 0.012(5) 0.024(4) 0.006(5) C22B 0.158(11) 0.137(11) 0.092(8) 0.006(8) 0.042(7) 0.036(9) C22G 0.116(10) 0.124(10) 0.121(10) -0.023(9) 0.015(8) -0.004(9) C22D 0.182(16) 0.194(17) 0.153(13) 0.041(12) 0.045(12) -0.001(14) C22E 0.200(19) 0.125(13) 0.169(17) -0.004(12) 0.013(13) -0.014(12) C22F 0.23(2) 0.26(3) 0.152(14) 0.070(15) 0.034(17) -0.09(2) C22H 0.181(15) 0.145(14) 0.212(19) 0.027(12) 0.077(14) -0.001(12) C22I 0.143(13) 0.156(14) 0.152(13) 0.036(10) 0.044(11) -0.022(11) N23 0.094(6) 0.160(9) 0.116(7) 0.008(6) 0.034(6) -0.004(6) C23A 0.088(7) 0.165(13) 0.118(9) -0.004(9) 0.040(7) 0.003(8) C23' 0.148(13) 0.32(3) 0.059(8) 0.018(12) 0.050(9) -0.012(17) O23 0.136(7) 0.226(10) 0.118(6) 0.019(6) 0.040(6) 0.041(7) C23B 0.145(13) 0.31(3) 0.136(12) 0.048(15) 0.065(11) -0.049(17) C23G 0.180(15) 0.30(3) 0.231(19) -0.022(17) 0.118(14) -0.053(16) C23D 0.28(3) 0.148(16) 0.38(4) 0.01(2) 0.16(2) 0.017(18) N24 0.129(9) 0.28(2) 0.109(9) 0.007(11) 0.010(7) 0.023(11) C24A 0.202(17) 0.191(17) 0.093(11) -0.004(11) 0.044(11) 0.046(14) C24' 0.189(18) 0.167(16) 0.129(16) -0.031(13) 0.056(13) 0.025(13) O24 0.208(13) 0.238(14) 0.195(12) -0.051(10) 0.101(10) -0.029(10) C24B 0.26(2) 0.25(3) 0.137(14) -0.001(16) 0.008(15) 0.00(2) C24G 0.220(19) 0.24(2) 0.172(17) -0.043(19) 0.009(15) 0.004(17) C24D 0.165(13) 0.206(17) 0.125(10) -0.001(11) 0.028(9) 0.038(11) N25 0.257(16) 0.182(12) 0.096(8) -0.018(8) 0.077(9) -0.007(12) C25A 0.202(18) 0.21(2) 0.113(12) -0.015(14) 0.018(11) -0.014(16) C25' 0.223(19) 0.114(12) 0.27(3) 0.094(17) 0.061(18) -0.041(12) O25 0.331(17) 0.177(12) 0.157(9) 0.058(8) 0.119(11) 0.031(11) C25B 0.42(4) 0.23(3) 0.27(3) -0.05(2) 0.18(3) -0.04(3) C25G 0.23(2) 0.28(3) 0.37(3) 0.13(2) 0.11(2) 0.17(2) N26 0.103(7) 0.257(16) 0.101(7) -0.015(9) 0.029(6) 0.059(9) C26A 0.119(10) 0.199(15) 0.131(11) 0.025(11) 0.062(9) 0.037(10) C26' 0.087(7) 0.164(11) 0.098(8) 0.012(8) 0.030(6) 0.022(8) O26 0.107(5) 0.199(8) 0.108(5) 0.020(6) 0.036(4) 0.039(6) C26B 0.158(13) 0.28(2) 0.116(10) -0.017(14) 0.044(10) 0.021(15) C26G 0.27(3) 0.26(3) 0.207(19) -0.14(2) 0.13(2) -0.08(2) C26D 0.26(3) 0.44(6) 0.30(3) 0.05(4) 0.01(2) -0.11(4) C26E 0.091(10) 0.55(5) 0.212(18) -0.02(2) 0.015(11) -0.027(18) N27 0.148(8) 0.120(8) 0.096(7) -0.003(6) 0.039(6) 0.011(7) C27A 0.106(7) 0.105(9) 0.086(6) 0.019(6) 0.049(6) 0.023(7) C27' 0.127(9) 0.105(10) 0.105(8) 0.017(8) 0.040(7) 0.047(9) O27 0.098(5) 0.153(7) 0.103(5) 0.014(5) -0.009(4) 0.009(5) C27B 0.124(9) 0.155(12) 0.136(11) -0.017(10) 0.035(8) -0.019(9) C27G 0.117(10) 0.155(12) 0.130(10) 0.012(9) 0.052(9) -0.008(9) C27D 0.112(10) 0.175(15) 0.212(16) 0.001(12) 0.036(11) 0.012(10) C27E 0.142(12) 0.26(2) 0.187(16) 0.091(15) 0.082(12) 0.041(12) C27F 0.24(2) 0.24(2) 0.23(2) -0.033(18) 0.153(18) -0.103(19) C27H 0.149(15) 0.32(3) 0.25(2) -0.010(19) 0.081(17) -0.047(19) C27I 0.100(10) 0.33(3) 0.165(16) -0.074(16) 0.025(10) -0.007(13) N28 0.141(8) 0.113(8) 0.115(7) -0.050(7) 0.038(6) -0.016(7) C28A 0.107(9) 0.24(2) 0.131(13) -0.063(14) 0.034(8) 0.030(12) C28' 0.195(17) 0.118(9) 0.141(11) -0.002(9) 0.018(11) -0.083(12) O28 0.228(11) 0.154(8) 0.197(10) -0.005(8) 0.075(8) 0.021(9) C28B 0.171(15) 0.156(13) 0.166(13) 0.018(11) 0.074(13) -0.023(11) C28G 0.114(9) 0.244(18) 0.135(10) 0.036(11) 0.017(8) -0.020(10) C28D 0.148(13) 0.27(2) 0.222(18) -0.010(15) 0.100(13) -0.023(14) O2ME 0.165(8) 0.161(9) 0.158(8) -0.063(7) 0.049(7) 0.019(8) C2ME 0.143(12) 0.26(2) 0.164(13) -0.042(13) 0.045(10) 0.039(13) O2W 0.200(10) 0.42(2) 0.179(10) 0.037(12) 0.061(9) 0.136(14) O1S1 0.34(2) 0.179(13) 0.319(18) 0.011(14) 0.203(17) 0.053(16) O1S2 0.252(19) 0.30(2) 0.36(3) 0.05(2) 0.159(17) -0.013(18) C1S2 0.17(2) 0.62(11) 0.82(9) -0.24(8) 0.29(4) -0.12(4) C1S4 0.48(5) 0.21(3) 0.81(9) -0.16(4) 0.28(5) 0.18(3) C1S3 0.34(4) 0.117(17) 0.92(10) -0.08(4) 0.24(5) 0.05(2) C1S1 0.55(7) 0.43(7) 0.21(2) 0.04(3) 0.17(3) -0.17(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C11 C13 1.49(2) . ? C11 C14 1.50(2) . ? C11 C12 1.522(18) . ? C11 O1 1.61(3) . ? O1 C10' 1.424(19) . ? C10' N11 1.12(2) . ? C10' O10 1.36(2) . ? N11 C11A 1.390(15) . ? C11A C11B 1.40(2) . ? C11A C11' 1.567(18) . ? C11' N12 1.317(17) . ? C11' O11 1.264(14) . ? C11B C11G 1.481(19) . ? C11G C11E 1.540(19) . ? C11G C11D 1.77(4) . ? N12 C12A 1.498(14) . ? C12A C12' 1.590(16) . ? C12A C12B 1.523(17) . ? C12' O12 1.297(11) . ? C12' N13 1.301(12) . ? C12B C12G 1.570(15) . ? C12G C12D 1.3900 . ? C12G C12I 1.3900 . ? C12D C12E 1.3900 . ? C12E C12F 1.3900 . ? C12F C12H 1.3900 . ? C12H C12I 1.3900 . ? N13 C13A 1.466(13) . ? C13A C13' 1.532(19) . ? C13A C13B 1.546(18) . ? C13' N14 1.332(17) . ? C13' O13 1.310(13) . ? C13B C13D 1.53(2) . ? C13B C13G 1.55(2) . ? N14 C14D 1.490(16) . ? N14 C14A 1.535(17) . ? C14A C14' 1.49(2) . ? C14A C14B 1.61(2) . ? C14' O14 1.213(15) . ? C14' N15 1.464(16) . ? C14B C14G 1.56(2) . ? C14G C14D 1.50(3) . ? N15 C15A 1.451(14) . ? C15A C15B 1.519(19) . ? C15A C15G 1.583(17) . ? C15A C15' 1.618(19) . ? C15' N16 1.348(15) . ? C15' O15 1.321(15) . ? N16 C16A 1.510(14) . ? C16A C16B 1.446(14) . ? C16A C16' 1.522(14) . ? C16' O16 1.257(12) . ? C16' N17 1.329(13) . ? C16B C16G 1.57(2) . ? C16G C16E 1.565(19) . ? C16G C16D 1.40(2) . ? N17 C17A 1.521(16) . ? C17A C17' 1.53(2) . ? C17A C17B 1.570(16) . ? C17' O17 1.242(15) . ? C17' N18 1.314(16) . ? C17B C17G 1.510(15) . ? C17G C17D 1.3900 . ? C17G C17I 1.3900 . ? C17D C17E 1.3900 . ? C17E C17F 1.3900 . ? C17F C17H 1.3900 . ? C17H C17I 1.3900 . ? N18 C18A 1.33(3) . ? C18A C18' 1.51(3) . ? C18A C18B 1.68(4) . ? C18' O18 1.14(2) . ? C18' O1ME 1.20(2) . ? C18B C18G 1.34(3) . ? C18B C18D 1.577(19) . ? O1ME C1ME 1.56(3) . ? C21 C22 1.61(3) . ? C21 O2 1.53(2) . ? C21 C24 1.63(3) . ? C21 C23 1.54(4) . ? O2 C20' 1.330(17) . ? C20' O20 1.244(16) . ? C20' N21 1.349(17) . ? N21 C21A 1.435(17) . ? C21A C21' 1.528(18) . ? C21A C21B 1.53(2) . ? C21' N22 1.215(12) . ? C21' O21 1.354(12) . ? C21B C21G 1.13(3) . ? C21G C21D 1.58(6) . ? C21G C21E 1.38(4) . ? N22 C22A 1.298(12) . ? C22A C22' 1.493(16) . ? C22A C22B 1.520(16) . ? C22' O22 1.273(12) . ? C22' N23 1.332(14) . ? C22B C22G 1.542(15) . ? C22G C22D 1.3900 . ? C22G C22I 1.3900 . ? C22D C22E 1.3900 . ? C22E C22F 1.3900 . ? C22F C22H 1.3900 . ? C22H C22I 1.3900 . ? N23 C23A 1.456(15) . ? C23A C23' 1.61(2) . ? C23A C23B 1.51(2) . ? C23' O23 1.266(18) . ? C23' N24 1.34(2) . ? C23B C23D 1.44(3) . ? C23B C23G 1.54(2) . ? N24 C24A 1.51(2) . ? N24 C24D 1.524(17) . ? C24A C24' 1.40(2) . ? C24A C24B 1.48(2) . ? C24' O24 1.17(2) . ? C24' N25 1.58(2) . ? C24B C24G 1.43(3) . ? C24G C24D 1.62(2) . ? N25 C25A 1.39(2) . ? C25A C25B 1.50(3) . ? C25A C25' 1.71(3) . ? C25A C25G 1.49(3) . ? C25' O25 1.09(2) . ? C25' N26 1.294(19) . ? N26 C26A 1.616(19) . ? C26A C26B 1.53(2) . ? C26A C26' 1.573(17) . ? C26' O26 1.208(13) . ? C26' N27 1.366(14) . ? C26B C26G 1.55(2) . ? C26G C26D 1.47(4) . ? C26G C26E 1.62(3) . ? N27 C27A 1.427(13) . ? C27A C27B 1.453(16) . ? C27A C27' 1.557(16) . ? C27' O27 1.235(12) . ? C27' N28 1.309(13) . ? C27B C27G 1.518(17) . ? C27G C27D 1.3900 . ? C27G C27I 1.3900 . ? C27D C27E 1.3900 . ? C27E C27F 1.3900 . ? C27F C27H 1.3900 . ? C27H C27I 1.3900 . ? N28 C28A 1.35(2) . ? C28A C28' 1.51(3) . ? C28A C28B 1.65(2) . ? C28' O28 1.287(19) . ? C28' O2ME 1.355(18) . ? C28B C28D 1.49(2) . ? C28B C28G 1.512(19) . ? O2ME C2ME 1.460(17) . ? O1S1 C1S4 1.407(19) . ? O1S1 C1S3 1.29(4) . ? O1S2 C1S1 1.40(4) . ? O1S2 C1S2 1.48(6) . ? C1S2 C1S4 1.50(8) . ? C1S3 C1S1 1.73(6) . ? 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 C13 C11 C14 99(4) . . ? C13 C11 C12 126(5) . . ? C14 C11 C12 117(3) . . ? C13 C11 O1 100(2) . . ? C14 C11 O1 110(3) . . ? C12 C11 O1 102(2) . . ? C10' O1 C11 135.1(16) . . ? N11 C10' O10 128.6(15) . . ? N11 C10' O1 127.1(18) . . ? O10 C10' O1 104.2(19) . . ? C10' N11 C11A 125.1(14) . . ? C11B C11A N11 116.6(16) . . ? C11B C11A C11' 111.1(13) . . ? N11 C11A C11' 103.3(11) . . ? N12 C11' O11 121.5(14) . . ? N12 C11' C11A 121.5(13) . . ? O11 C11' C11A 116.9(14) . . ? C11G C11B C11A 127(2) . . ? C11B C11G C11E 83(3) . . ? C11B C11G C11D 97.1(17) . . ? C11E C11G C11D 80(3) . . ? C11' N12 C12A 123.9(10) . . ? N12 C12A C12' 112.1(9) . . ? N12 C12A C12B 108.2(10) . . ? C12' C12A C12B 107.3(10) . . ? O12 C12' N13 125.4(12) . . ? O12 C12' C12A 119.1(10) . . ? N13 C12' C12A 115.2(8) . . ? C12G C12B C12A 109.4(10) . . ? C12D C12G C12I 120.0 . . ? C12D C12G C12B 118.1(10) . . ? C12I C12G C12B 121.6(10) . . ? C12G C12D C12E 120.0 . . ? C12F C12E C12D 120.0 . . ? C12H C12F C12E 120.0 . . ? C12F C12H C12I 120.0 . . ? C12H C12I C12G 120.0 . . ? C12' N13 C13A 122.9(9) . . ? N13 C13A C13' 102.7(9) . . ? N13 C13A C13B 114.0(12) . . ? C13' C13A C13B 111.3(11) . . ? N14 C13' O13 121.4(14) . . ? N14 C13' C13A 121.6(11) . . ? O13 C13' C13A 117.0(14) . . ? C13D C13B C13G 106.6(14) . . ? C13D C13B C13A 113.1(14) . . ? C13G C13B C13A 112.5(15) . . ? C13' N14 C14D 123.2(13) . . ? C13' N14 C14A 116.7(11) . . ? C14D N14 C14A 119.3(14) . . ? N14 C14A C14' 106.6(11) . . ? N14 C14A C14B 96.5(12) . . ? C14' C14A C14B 104.5(13) . . ? O14 C14' N15 118.6(15) . . ? O14 C14' C14A 130.1(14) . . ? N15 C14' C14A 111.1(14) . . ? C14G C14B C14A 104.7(15) . . ? C14D C14G C14B 107.4(19) . . ? C14G C14D N14 98.3(14) . . ? C15A N15 C14' 124.4(12) . . ? N15 C15A C15B 119.5(11) . . ? N15 C15A C15G 109.5(11) . . ? C15B C15A C15G 113.9(13) . . ? N15 C15A C15' 108.4(12) . . ? C15B C15A C15' 104.4(12) . . ? C15G C15A C15' 98.9(10) . . ? N16 C15' O15 117.7(13) . . ? N16 C15' C15A 123.4(13) . . ? O15 C15' C15A 118.8(14) . . ? C15' N16 C16A 126.5(11) . . ? C16B C16A N16 104.7(10) . . ? C16B C16A C16' 112.6(10) . . ? N16 C16A C16' 109.3(9) . . ? O16 C16' N17 125.5(10) . . ? O16 C16' C16A 120.3(11) . . ? N17 C16' C16A 114.2(10) . . ? C16A C16B C16G 111.6(11) . . ? C16E C16G C16D 108.8(15) . . ? C16E C16G C16B 114.3(12) . . ? C16D C16G C16B 113.5(16) . . ? C16' N17 C17A 121.6(9) . . ? N17 C17A C17' 107.4(11) . . ? N17 C17A C17B 109.2(11) . . ? C17' C17A C17B 111.4(12) . . ? O17 C17' N18 126.3(18) . . ? O17 C17' C17A 120.3(14) . . ? N18 C17' C17A 113.2(14) . . ? C17G C17B C17A 111.9(10) . . ? C17D C17G C17I 120.0 . . ? C17D C17G C17B 118.9(11) . . ? C17I C17G C17B 121.1(11) . . ? C17E C17D C17G 120.0 . . ? C17D C17E C17F 120.0 . . ? C17H C17F C17E 120.0 . . ? C17F C17H C17I 120.0 . . ? C17H C17I C17G 120.0 . . ? C17' N18 C18A 124.1(15) . . ? N18 C18A C18' 118(2) . . ? N18 C18A C18B 114.4(19) . . ? C18' C18A C18B 104(2) . . ? O18 C18' O1ME 122(3) . . ? O18 C18' C18A 124(3) . . ? O1ME C18' C18A 114(2) . . ? C18G C18B C18D 107(3) . . ? C18G C18B C18A 120(3) . . ? C18D C18B C18A 103(3) . . ? C18' O1ME C1ME 120(2) . . ? C22 C21 O2 103.1(16) . . ? C22 C21 C24 106(3) . . ? O2 C21 C24 107(2) . . ? C22 C21 C23 128(3) . . ? O2 C21 C23 107(2) . . ? C24 C21 C23 104.7(18) . . ? C20' O2 C21 121.4(14) . . ? O20 C20' O2 124.1(17) . . ? O20 C20' N21 120.9(16) . . ? O2 C20' N21 112.7(15) . . ? C20' N21 C21A 128.5(12) . . ? N21 C21A C21' 112.5(13) . . ? N21 C21A C21B 108.5(14) . . ? C21' C21A C21B 112.7(15) . . ? N22 C21' O21 123.9(9) . . ? N22 C21' C21A 124.9(11) . . ? O21 C21' C21A 111.2(10) . . ? C21G C21B C21A 136(2) . . ? C21B C21G C21D 128(4) . . ? C21B C21G C21E 114(3) . . ? C21D C21G C21E 114(3) . . ? C21' N22 C22A 127.9(9) . . ? N22 C22A C22' 116.5(10) . . ? N22 C22A C22B 113.2(11) . . ? C22' C22A C22B 105.0(9) . . ? O22 C22' N23 119.4(12) . . ? O22 C22' C22A 121.8(11) . . ? N23 C22' C22A 118.7(10) . . ? C22A C22B C22G 114.0(9) . . ? C22D C22G C22I 120.0 . . ? C22D C22G C22B 118.8(12) . . ? C22I C22G C22B 121.1(12) . . ? C22G C22D C22E 120.0 . . ? C22F C22E C22D 120.0 . . ? C22E C22F C22H 120.0 . . ? C22I C22H C22F 120.0 . . ? C22H C22I C22G 120.0 . . ? C22' N23 C23A 125.1(10) . . ? N23 C23A C23' 102.9(11) . . ? N23 C23A C23B 114.6(12) . . ? C23' C23A C23B 114.2(15) . . ? O23 C23' N24 124(2) . . ? O23 C23' C23A 115.7(15) . . ? N24 C23' C23A 119.8(17) . . ? C23D C23B C23G 109(2) . . ? C23D C23B C23A 115.9(19) . . ? C23G C23B C23A 109.9(17) . . ? C23' N24 C24A 121.3(16) . . ? C23' N24 C24D 126(2) . . ? C24A N24 C24D 111.6(16) . . ? N24 C24A C24' 104.4(14) . . ? N24 C24A C24B 103.8(17) . . ? C24' C24A C24B 117(2) . . ? O24 C24' C24A 135(2) . . ? O24 C24' N25 116(2) . . ? C24A C24' N25 109.8(19) . . ? C24G C24B C24A 110(2) . . ? C24B C24G C24D 106.4(17) . . ? N24 C24D C24G 96.5(14) . . ? C25A N25 C24' 129.3(17) . . ? N25 C25A C25B 112.7(18) . . ? N25 C25A C25' 119.2(18) . . ? C25B C25A C25' 98.5(19) . . ? N25 C25A C25G 114(2) . . ? C25B C25A C25G 107(2) . . ? C25' C25A C25G 103.8(17) . . ? O25 C25' N26 130(3) . . ? O25 C25' C25A 129.5(19) . . ? N26 C25' C25A 101(2) . . ? C25' N26 C26A 119.0(17) . . ? C26B C26A C26' 106.7(14) . . ? C26B C26A N26 115.9(13) . . ? C26' C26A N26 107.0(11) . . ? O26 C26' N27 124.9(12) . . ? O26 C26' C26A 119.7(12) . . ? N27 C26' C26A 115.3(11) . . ? C26A C26B C26G 123.4(17) . . ? C26D C26G C26B 112(2) . . ? C26D C26G C26E 109(2) . . ? C26B C26G C26E 110(2) . . ? C26' N27 C27A 124.7(10) . . ? N27 C27A C27B 111.6(11) . . ? N27 C27A C27' 107.0(9) . . ? C27B C27A C27' 110.2(10) . . ? O27 C27' N28 123.9(12) . . ? O27 C27' C27A 120.5(11) . . ? N28 C27' C27A 115.4(11) . . ? C27A C27B C27G 118.6(12) . . ? C27D C27G C27I 120.0 . . ? C27D C27G C27B 120.2(11) . . ? C27I C27G C27B 119.5(11) . . ? C27G C27D C27E 120.0 . . ? C27D C27E C27F 120.0 . . ? C27H C27F C27E 120.0 . . ? C27I C27H C27F 120.0 . . ? C27H C27I C27G 120.0 . . ? C27' N28 C28A 121.8(12) . . ? N28 C28A C28' 118.1(16) . . ? N28 C28A C28B 116.9(12) . . ? C28' C28A C28B 102.4(17) . . ? O28 C28' O2ME 115(2) . . ? O28 C28' C28A 133(2) . . ? O2ME C28' C28A 112.4(15) . . ? C28D C28B C28G 113.1(16) . . ? C28D C28B C28A 108.1(15) . . ? C28G C28B C28A 108.9(12) . . ? C28' O2ME C2ME 117.8(17) . . ? C1S4 O1S1 C1S3 123(3) . . ? C1S1 O1S2 C1S2 121(4) . . ? O1S2 C1S2 C1S4 124(5) . . ? O1S1 C1S4 C1S2 97(3) . . ? O1S1 C1S3 C1S1 128(4) . . ? O1S2 C1S1 C1S3 100(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 C13 C11 O1 C10' 42(6) . . . . ? C14 C11 O1 C10' -61(4) . . . . ? C12 C11 O1 C10' 173(3) . . . . ? C11 O1 C10' N11 172(3) . . . . ? C11 O1 C10' O10 -10(4) . . . . ? O10 C10' N11 C11A -1(4) . . . . ? O1 C10' N11 C11A 176.9(18) . . . . ? C10' N11 C11A C11B 112(2) . . . . ? C10' N11 C11A C11' -126(2) . . . . ? C11B C11A C11' N12 -104.3(17) . . . . ? N11 C11A C11' N12 129.9(13) . . . . ? C11B C11A C11' O11 78.4(16) . . . . ? N11 C11A C11' O11 -47.4(16) . . . . ? N11 C11A C11B C11G -175(2) . . . . ? C11' C11A C11B C11G 67(2) . . . . ? C11A C11B C11G C11E 155(3) . . . . ? C11A C11B C11G C11D 76(3) . . . . ? O11 C11' N12 C12A -3(2) . . . . ? C11A C11' N12 C12A 180.0(11) . . . . ? C11' N12 C12A C12' -124.4(12) . . . . ? C11' N12 C12A C12B 117.5(13) . . . . ? N12 C12A C12' O12 -41.7(16) . . . . ? C12B C12A C12' O12 76.9(13) . . . . ? N12 C12A C12' N13 143.9(12) . . . . ? C12B C12A C12' N13 -97.5(13) . . . . ? N12 C12A C12B C12G -76.3(11) . . . . ? C12' C12A C12B C12G 162.6(9) . . . . ? C12A C12B C12G C12D -96.6(10) . . . . ? C12A C12B C12G C12I 89.0(11) . . . . ? C12I C12G C12D C12E 0.0 . . . . ? C12B C12G C12D C12E -174.4(10) . . . . ? C12G C12D C12E C12F 0.0 . . . . ? C12D C12E C12F C12H 0.0 . . . . ? C12E C12F C12H C12I 0.0 . . . . ? C12F C12H C12I C12G 0.0 . . . . ? C12D C12G C12I C12H 0.0 . . . . ? C12B C12G C12I C12H 174.2(11) . . . . ? O12 C12' N13 C13A -6(2) . . . . ? C12A C12' N13 C13A 168.5(11) . . . . ? C12' N13 C13A C13' -112.0(13) . . . . ? C12' N13 C13A C13B 127.5(13) . . . . ? N13 C13A C13' N14 96.8(12) . . . . ? C13B C13A C13' N14 -140.8(13) . . . . ? N13 C13A C13' O13 -80.6(12) . . . . ? C13B C13A C13' O13 41.9(15) . . . . ? N13 C13A C13B C13D -61.6(16) . . . . ? C13' C13A C13B C13D -177.2(13) . . . . ? N13 C13A C13B C13G 177.5(12) . . . . ? C13' C13A C13B C13G 61.9(15) . . . . ? O13 C13' N14 C14D 179.8(12) . . . . ? C13A C13' N14 C14D 2.6(19) . . . . ? O13 C13' N14 C14A 10.4(18) . . . . ? C13A C13' N14 C14A -166.8(11) . . . . ? C13' N14 C14A C14' 60.5(16) . . . . ? C14D N14 C14A C14' -109.3(14) . . . . ? C13' N14 C14A C14B 167.8(13) . . . . ? C14D N14 C14A C14B -2.1(16) . . . . ? N14 C14A C14' O14 35(2) . . . . ? C14B C14A C14' O14 -66(2) . . . . ? N14 C14A C14' N15 -139.7(12) . . . . ? C14B C14A C14' N15 118.9(13) . . . . ? N14 C14A C14B C14G 22.9(18) . . . . ? C14' C14A C14B C14G 131.9(18) . . . . ? C14A C14B C14G C14D -38(2) . . . . ? C14B C14G C14D N14 34(2) . . . . ? C13' N14 C14D C14G 170.8(17) . . . . ? C14A N14 C14D C14G -20(2) . . . . ? O14 C14' N15 C15A 8(2) . . . . ? C14A C14' N15 C15A -176.1(12) . . . . ? C14' N15 C15A C15B 44.5(18) . . . . ? C14' N15 C15A C15G 178.3(12) . . . . ? C14' N15 C15A C15' -74.8(15) . . . . ? N15 C15A C15' N16 -12.0(16) . . . . ? C15B C15A C15' N16 -140.4(13) . . . . ? C15G C15A C15' N16 102.1(13) . . . . ? N15 C15A C15' O15 166.3(10) . . . . ? C15B C15A C15' O15 37.9(14) . . . . ? C15G C15A C15' O15 -79.6(13) . . . . ? O15 C15' N16 C16A 5.7(17) . . . . ? C15A C15' N16 C16A -176.0(10) . . . . ? C15' N16 C16A C16B 159.2(10) . . . . ? C15' N16 C16A C16' -79.9(13) . . . . ? C16B C16A C16' O16 53.4(15) . . . . ? N16 C16A C16' O16 -62.6(14) . . . . ? C16B C16A C16' N17 -124.9(11) . . . . ? N16 C16A C16' N17 119.1(11) . . . . ? N16 C16A C16B C16G 179.6(9) . . . . ? C16' C16A C16B C16G 60.9(12) . . . . ? C16A C16B C16G C16E 63.9(14) . . . . ? C16A C16B C16G C16D -170.5(12) . . . . ? O16 C16' N17 C17A -7(2) . . . . ? C16A C16' N17 C17A 171.6(11) . . . . ? C16' N17 C17A C17' -82.2(14) . . . . ? C16' N17 C17A C17B 156.9(11) . . . . ? N17 C17A C17' O17 -55.7(15) . . . . ? C17B C17A C17' O17 63.8(17) . . . . ? N17 C17A C17' N18 129.5(11) . . . . ? C17B C17A C17' N18 -111.0(12) . . . . ? N17 C17A C17B C17G 178.8(11) . . . . ? C17' C17A C17B C17G 60.4(15) . . . . ? C17A C17B C17G C17D 65.4(13) . . . . ? C17A C17B C17G C17I -114.3(10) . . . . ? C17I C17G C17D C17E 0.0 . . . . ? C17B C17G C17D C17E -179.7(11) . . . . ? C17G C17D C17E C17F 0.0 . . . . ? C17D C17E C17F C17H 0.0 . . . . ? C17E C17F C17H C17I 0.0 . . . . ? C17F C17H C17I C17G 0.0 . . . . ? C17D C17G C17I C17H 0.0 . . . . ? C17B C17G C17I C17H 179.7(11) . . . . ? O17 C17' N18 C18A 0(3) . . . . ? C17A C17' N18 C18A 174.2(16) . . . . ? C17' N18 C18A C18' -113.1(19) . . . . ? C17' N18 C18A C18B 125.0(19) . . . . ? N18 C18A C18' O18 128(3) . . . . ? C18B C18A C18' O18 -105(3) . . . . ? N18 C18A C18' O1ME -59(3) . . . . ? C18B C18A C18' O1ME 69(3) . . . . ? N18 C18A C18B C18G -176(3) . . . . ? C18' C18A C18B C18G 54(4) . . . . ? N18 C18A C18B C18D -58(2) . . . . ? C18' C18A C18B C18D 173(2) . . . . ? O18 C18' O1ME C1ME -15(4) . . . . ? C18A C18' O1ME C1ME 171(2) . . . . ? C22 C21 O2 C20' 176(2) . . . . ? C24 C21 O2 C20' 65(3) . . . . ? C23 C21 O2 C20' -47(3) . . . . ? C21 O2 C20' O20 -19(3) . . . . ? C21 O2 C20' N21 178(2) . . . . ? O20 C20' N21 C21A 17(3) . . . . ? O2 C20' N21 C21A -179.4(15) . . . . ? C20' N21 C21A C21' -137.2(16) . . . . ? C20' N21 C21A C21B 97.4(19) . . . . ? N21 C21A C21' N22 132.2(14) . . . . ? C21B C21A C21' N22 -104.7(16) . . . . ? N21 C21A C21' O21 -46.7(17) . . . . ? C21B C21A C21' O21 76.4(16) . . . . ? N21 C21A C21B C21G -118(8) . . . . ? C21' C21A C21B C21G 117(8) . . . . ? C21A C21B C21G C21D -19(15) . . . . ? C21A C21B C21G C21E -176(4) . . . . ? O21 C21' N22 C22A 4(2) . . . . ? C21A C21' N22 C22A -174.5(14) . . . . ? C21' N22 C22A C22' -129.8(12) . . . . ? C21' N22 C22A C22B 108.4(13) . . . . ? N22 C22A C22' O22 -37.8(16) . . . . ? C22B C22A C22' O22 88.3(13) . . . . ? N22 C22A C22' N23 142.1(11) . . . . ? C22B C22A C22' N23 -91.8(13) . . . . ? N22 C22A C22B C22G -66.8(13) . . . . ? C22' C22A C22B C22G 165.1(11) . . . . ? C22A C22B C22G C22D -101.1(11) . . . . ? C22A C22B C22G C22I 76.5(12) . . . . ? C22I C22G C22D C22E 0.0 . . . . ? C22B C22G C22D C22E 177.6(9) . . . . ? C22G C22D C22E C22F 0.0 . . . . ? C22D C22E C22F C22H 0.0 . . . . ? C22E C22F C22H C22I 0.0 . . . . ? C22F C22H C22I C22G 0.0 . . . . ? C22D C22G C22I C22H 0.0 . . . . ? C22B C22G C22I C22H -177.5(9) . . . . ? O22 C22' N23 C23A -8.4(19) . . . . ? C22A C22' N23 C23A 171.7(12) . . . . ? C22' N23 C23A C23' -112.3(14) . . . . ? C22' N23 C23A C23B 123.1(16) . . . . ? N23 C23A C23' O23 -79.9(13) . . . . ? C23B C23A C23' O23 44.9(17) . . . . ? N23 C23A C23' N24 91.1(14) . . . . ? C23B C23A C23' N24 -144.1(14) . . . . ? N23 C23A C23B C23D -62(2) . . . . ? C23' C23A C23B C23D 179.5(17) . . . . ? N23 C23A C23B C23G 173.9(15) . . . . ? C23' C23A C23B C23G 56(2) . . . . ? O23 C23' N24 C24A 8(2) . . . . ? C23A C23' N24 C24A -161.9(15) . . . . ? O23 C23' N24 C24D 177.2(14) . . . . ? C23A C23' N24 C24D 7(2) . . . . ? C23' N24 C24A C24' 58(2) . . . . ? C24D N24 C24A C24' -112.0(17) . . . . ? C23' N24 C24A C24B -179.1(15) . . . . ? C24D N24 C24A C24B 11(2) . . . . ? N24 C24A C24' O24 46(3) . . . . ? C24B C24A C24' O24 -67(3) . . . . ? N24 C24A C24' N25 -131.2(14) . . . . ? C24B C24A C24' N25 115(2) . . . . ? N24 C24A C24B C24G 14(3) . . . . ? C24' C24A C24B C24G 128(2) . . . . ? C24A C24B C24G C24D -31(3) . . . . ? C23' N24 C24D C24G 163.8(17) . . . . ? C24A N24 C24D C24G -26.4(18) . . . . ? C24B C24G C24D N24 34(2) . . . . ? O24 C24' N25 C25A 8(3) . . . . ? C24A C24' N25 C25A -174.3(18) . . . . ? C24' N25 C25A C25B 49(3) . . . . ? C24' N25 C25A C25' -66(3) . . . . ? C24' N25 C25A C25G 170.7(18) . . . . ? N25 C25A C25' O25 165(3) . . . . ? C25B C25A C25' O25 43(3) . . . . ? C25G C25A C25' O25 -67(3) . . . . ? N25 C25A C25' N26 -18(3) . . . . ? C25B C25A C25' N26 -140(2) . . . . ? C25G C25A C25' N26 110(2) . . . . ? O25 C25' N26 C26A 10(4) . . . . ? C25A C25' N26 C26A -167.1(11) . . . . ? C25' N26 C26A C26B 152.3(17) . . . . ? C25' N26 C26A C26' -88.8(18) . . . . ? C26B C26A C26' O26 61.6(16) . . . . ? N26 C26A C26' O26 -63.1(17) . . . . ? C26B C26A C26' N27 -115.1(13) . . . . ? N26 C26A C26' N27 120.2(12) . . . . ? C26' C26A C26B C26G 69(2) . . . . ? N26 C26A C26B C26G -171.8(16) . . . . ? C26A C26B C26G C26D -171(2) . . . . ? C26A C26B C26G C26E 68(2) . . . . ? O26 C26' N27 C27A 2(2) . . . . ? C26A C26' N27 C27A 178.4(12) . . . . ? C26' N27 C27A C27B 152.5(11) . . . . ? C26' N27 C27A C27' -86.8(13) . . . . ? N27 C27A C27' O27 -63.4(13) . . . . ? C27B C27A C27' O27 58.1(15) . . . . ? N27 C27A C27' N28 121.3(11) . . . . ? C27B C27A C27' N28 -117.3(12) . . . . ? N27 C27A C27B C27G -176.8(10) . . . . ? C27' C27A C27B C27G 64.6(14) . . . . ? C27A C27B C27G C27D 48.4(15) . . . . ? C27A C27B C27G C27I -137.9(10) . . . . ? C27I C27G C27D C27E 0.0 . . . . ? C27B C27G C27D C27E 173.7(11) . . . . ? C27G C27D C27E C27F 0.0 . . . . ? C27D C27E C27F C27H 0.0 . . . . ? C27E C27F C27H C27I 0.0 . . . . ? C27F C27H C27I C27G 0.0 . . . . ? C27D C27G C27I C27H 0.0 . . . . ? C27B C27G C27I C27H -173.8(11) . . . . ? O27 C27' N28 C28A 8(2) . . . . ? C27A C27' N28 C28A -176.4(12) . . . . ? C27' N28 C28A C28' -125.7(14) . . . . ? C27' N28 C28A C28B 111.3(15) . . . . ? N28 C28A C28' O28 -179.0(15) . . . . ? C28B C28A C28' O28 -49(2) . . . . ? N28 C28A C28' O2ME 4(2) . . . . ? C28B C28A C28' O2ME 134.1(13) . . . . ? N28 C28A C28B C28D -64.0(17) . . . . ? C28' C28A C28B C28D 165.3(14) . . . . ? N28 C28A C28B C28G 59.2(19) . . . . ? C28' C28A C28B C28G -71.5(18) . . . . ? O28 C28' O2ME C2ME 1.4(19) . . . . ? C28A C28' O2ME C2ME 178.9(12) . . . . ? C1S1 O1S2 C1S2 C1S4 50(5) . . . . ? C1S3 O1S1 C1S4 C1S2 47(4) . . . . ? O1S2 C1S2 C1S4 O1S1 -56(4) . . . . ? C1S4 O1S1 C1S3 C1S1 -34(6) . . . . ? C1S2 O1S2 C1S1 C1S3 -19(5) . . . . ? O1S1 C1S3 C1S1 O1S2 14(5) . . . . ? _diffrn_measured_fraction_theta_max 0.824 _diffrn_reflns_theta_full 27.35 _diffrn_measured_fraction_theta_full 0.824 _refine_diff_density_max 0.146 _refine_diff_density_min -0.146 _refine_diff_density_rms 0.034 data_DPUF8-B _database_code_depnum_ccdc_archive 'CCDC 821279' #TrackingRef 'DPUF8-B.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; t-Butyloxycarbonyl-leucyl-phenylalanyl-valyl-D-prolyl-alpha -aminoisobutyryl-leucyl-phenylalanyl-valyl-methyl ester ; _chemical_name_common Boc-Leu-Phe-Val-D-Pro-Aib-Leu-Phe-Val-OMe _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C55 H84 N8 O11.50' _chemical_formula_weight 1041.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0000 '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 0.0311 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 18.0950(4) _cell_length_b 23.0316(5) _cell_length_c 18.6368(5) _cell_angle_alpha 90.00 _cell_angle_beta 117.471(2) _cell_angle_gamma 90.00 _cell_volume 6891.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plates _exptl_crystal_colour 'color less' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.004 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2248 _exptl_absorpt_coefficient_mu 0.573 _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 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; BRUKER AXS SMART APEXII ULTRA CCD with Cu source ; _diffrn_measurement_method 'omega and phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 40004 _diffrn_reflns_av_R_equivalents 0.0556 _diffrn_reflns_av_sigmaI/netI 0.0575 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 4.64 _diffrn_reflns_theta_max 71.82 _reflns_number_total 12050 _reflns_number_gt 4518 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXD-97 (Schneider and Sheldrick, 2002)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.1000P)^2^+2.0000P] 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 'riding over the heavy atom' _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0032(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -10(10) _refine_ls_number_reflns 12050 _refine_ls_number_parameters 1343 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.1721 _refine_ls_R_factor_gt 0.0915 _refine_ls_wR_factor_ref 0.2644 _refine_ls_wR_factor_gt 0.2096 _refine_ls_goodness_of_fit_ref 0.985 _refine_ls_restrained_S_all 0.985 _refine_ls_shift/su_max 4.271 _refine_ls_shift/su_mean 0.391 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C11 C 0.859(3) 0.6939(16) 1.483(3) 0.32(2) Uani 1 1 d . . . C12 C 0.8965(17) 0.689(2) 1.5881(19) 0.42(2) Uani 1 1 d . . . H12A H 0.8975 0.7270 1.6098 0.628 Uiso 1 1 calc R . . H12B H 0.9518 0.6733 1.6124 0.628 Uiso 1 1 calc R . . H12C H 0.8607 0.6642 1.5996 0.628 Uiso 1 1 calc R . . C13 C 0.830(3) 0.640(3) 1.466(3) 0.54(4) Uani 1 1 d . . . H13A H 0.8746 0.6135 1.4952 0.811 Uiso 1 1 calc R . . H13B H 0.8082 0.6337 1.4091 0.811 Uiso 1 1 calc R . . H13C H 0.7869 0.6351 1.4816 0.811 Uiso 1 1 calc R . . C14 C 0.7767(15) 0.7349(12) 1.4548(13) 0.295(8) Uani 1 1 d . . . H14A H 0.7924 0.7715 1.4824 0.443 Uiso 1 1 calc R . . H14B H 0.7371 0.7160 1.4678 0.443 Uiso 1 1 calc R . . H14C H 0.7521 0.7412 1.3975 0.443 Uiso 1 1 calc R . . O1 O 0.9122(7) 0.7224(14) 1.4631(9) 0.384(19) Uani 1 1 d . . . C10' C 0.9018(17) 0.7094(14) 1.3899(13) 0.264(11) Uani 1 1 d . . . O10 O 0.8383(10) 0.7000(10) 1.3363(10) 0.294(8) Uani 1 1 d . . . N11 N 0.9627(7) 0.7332(6) 1.3831(7) 0.179(4) Uani 1 1 d . . . H11 H 0.9995 0.7524 1.4233 0.215 Uiso 1 1 calc R . . C11A C 0.9705(6) 0.7287(5) 1.3112(6) 0.129(3) Uani 1 1 d . . . H11A H 0.9235 0.7061 1.2716 0.155 Uiso 1 1 calc R . . C11' C 1.0498(6) 0.6982(5) 1.3269(6) 0.121(3) Uani 1 1 d . . . O11 O 1.1151(4) 0.7135(3) 1.3910(4) 0.139(2) Uani 1 1 d . . . C11B C 0.9687(9) 0.7913(6) 1.2744(11) 0.193(6) Uani 1 1 d . . . H11B H 0.9207 0.8114 1.2726 0.231 Uiso 1 1 calc R . . H11C H 1.0176 0.8118 1.3135 0.231 Uiso 1 1 calc R . . C11G C 0.9662(15) 0.7993(12) 1.2019(16) 0.270(10) Uani 1 1 d . . . H11G H 1.0144 0.7810 1.2006 0.324 Uiso 1 1 calc R . . C11D C 0.878(2) 0.776(2) 1.125(2) 0.60(4) Uani 1 1 d . . . H11D H 0.8814 0.7797 1.0757 0.894 Uiso 1 1 calc R . . H11E H 0.8322 0.7979 1.1227 0.894 Uiso 1 1 calc R . . H11F H 0.8702 0.7354 1.1338 0.894 Uiso 1 1 calc R . . C11E C 0.972(3) 0.8702(12) 1.197(3) 0.49(3) Uani 1 1 d . . . H11H H 0.9722 0.8809 1.1476 0.738 Uiso 1 1 calc R . . H11I H 1.0223 0.8837 1.2422 0.738 Uiso 1 1 calc R . . H11J H 0.9248 0.8876 1.1994 0.738 Uiso 1 1 calc R . . N12 N 1.0492(4) 0.6578(4) 1.2815(4) 0.123(2) Uani 1 1 d . . . H12 H 1.0026 0.6510 1.2395 0.147 Uiso 1 1 calc R . . C12A C 1.1183(5) 0.6217(5) 1.2924(5) 0.115(3) Uani 1 1 d . . . H12D H 1.1678 0.6368 1.3389 0.138 Uiso 1 1 calc R . . C12' C 1.1349(6) 0.6234(5) 1.2211(5) 0.120(3) Uani 1 1 d . . . O12 O 1.0756(3) 0.6194(3) 1.1517(3) 0.142(2) Uani 1 1 d . . . C12B C 1.1056(6) 0.5596(6) 1.3118(6) 0.135(3) Uani 1 1 d . . . H12E H 1.0504 0.5470 1.2728 0.162 Uiso 1 1 calc R . . H12F H 1.1456 0.5349 1.3053 0.162 Uiso 1 1 calc R . . C12G C 1.1146(8) 0.5509(5) 1.3938(7) 0.138(3) Uani 1 1 d . . . C12D C 1.1901(8) 0.5331(5) 1.4558(7) 0.161(4) Uani 1 1 d . . . H12G H 1.2342 0.5279 1.4437 0.193 Uiso 1 1 calc R . . C12E C 1.2055(15) 0.5222(9) 1.5359(9) 0.213(7) Uani 1 1 d . . . H12H H 1.2583 0.5114 1.5752 0.256 Uiso 1 1 calc R . . C12F C 1.1458(17) 0.5272(11) 1.5535(12) 0.238(9) Uani 1 1 d . . . H12I H 1.1542 0.5162 1.6047 0.285 Uiso 1 1 calc R . . C12H C 1.0708(14) 0.5480(9) 1.5004(13) 0.212(6) Uani 1 1 d . . . H12J H 1.0298 0.5542 1.5164 0.254 Uiso 1 1 calc R . . C12I C 1.0542(10) 0.5608(8) 1.4162(10) 0.199(5) Uani 1 1 d . . . H12K H 1.0028 0.5755 1.3792 0.239 Uiso 1 1 calc R . . N13 N 1.2150(4) 0.6218(3) 1.2374(4) 0.120(2) Uani 1 1 d . . . H13 H 1.2520 0.6279 1.2865 0.144 Uiso 1 1 calc R . . C13A C 1.2439(6) 0.6104(5) 1.1772(6) 0.130(3) Uani 1 1 d . . . H13D H 1.1959 0.6068 1.1235 0.156 Uiso 1 1 calc R . . C13' C 1.2872(7) 0.5521(6) 1.2034(6) 0.133(3) Uani 1 1 d . . . O13 O 1.3630(4) 0.5531(4) 1.2622(4) 0.153(2) Uani 1 1 d . . . C13B C 1.3003(7) 0.6581(6) 1.1761(7) 0.144(4) Uani 1 1 d . . . H13E H 1.3480 0.6602 1.2301 0.173 Uiso 1 1 calc R . . C13G C 1.3330(9) 0.6415(9) 1.1163(11) 0.237(8) Uani 1 1 d . . . H13F H 1.3589 0.6040 1.1302 0.356 Uiso 1 1 calc R . . H13G H 1.3730 0.6698 1.1187 0.356 Uiso 1 1 calc R . . H13H H 1.2875 0.6402 1.0625 0.356 Uiso 1 1 calc R . . C13D C 1.2593(11) 0.7161(8) 1.1569(9) 0.202(6) Uani 1 1 d . . . H13I H 1.2381 0.7247 1.1944 0.304 Uiso 1 1 calc R . . H13J H 1.2142 0.7158 1.1029 0.304 Uiso 1 1 calc R . . H13K H 1.2992 0.7451 1.1611 0.304 Uiso 1 1 calc R . . N14 N 1.2486(6) 0.5037(5) 1.1711(5) 0.153(3) Uani 1 1 d . . . C14A C 1.2841(8) 0.4473(6) 1.2093(6) 0.159(4) Uani 1 1 d . . . H14D H 1.3356 0.4391 1.2061 0.191 Uiso 1 1 calc R . . C14' C 1.3008(9) 0.4514(5) 1.2968(7) 0.152(4) Uani 1 1 d . . . O14 O 1.2488(5) 0.4709(4) 1.3166(5) 0.160(3) Uani 1 1 d . . . C14B C 1.2180(10) 0.4044(6) 1.1610(9) 0.213(7) Uani 1 1 d . . . H14E H 1.1848 0.3951 1.1880 0.256 Uiso 1 1 calc R . . H14F H 1.2428 0.3689 1.1539 0.256 Uiso 1 1 calc R . . C14G C 1.1591(14) 0.4357(10) 1.0715(15) 0.297(12) Uani 1 1 d . . . H14G H 1.1020 0.4219 1.0470 0.357 Uiso 1 1 calc R . . H14H H 1.1820 0.4307 1.0341 0.357 Uiso 1 1 calc R . . C14D C 1.1673(8) 0.5024(6) 1.1036(7) 0.176(5) Uani 1 1 d . . . H14I H 1.1628 0.5298 1.0623 0.212 Uiso 1 1 calc R . . H14J H 1.1249 0.5112 1.1201 0.212 Uiso 1 1 calc R . . N15 N 1.3723(6) 0.4279(4) 1.3521(5) 0.155(3) Uani 1 1 d . . . H15 H 1.4059 0.4146 1.3351 0.186 Uiso 1 1 calc R . . C15A C 1.3982(7) 0.4228(5) 1.4378(6) 0.137(3) Uani 1 1 d . . . C15' C 1.4118(6) 0.4825(5) 1.4775(7) 0.131(3) Uani 1 1 d . . . O15 O 1.4176(5) 0.4879(4) 1.5455(5) 0.162(3) Uani 1 1 d . . . C15B C 1.4854(8) 0.3939(7) 1.4770(7) 0.199(6) Uani 1 1 d . . . H15A H 1.5229 0.4163 1.4647 0.298 Uiso 1 1 calc R . . H15B H 1.4812 0.3553 1.4559 0.298 Uiso 1 1 calc R . . H15C H 1.5062 0.3921 1.5345 0.298 Uiso 1 1 calc R . . C15G C 1.3355(10) 0.3878(6) 1.4572(8) 0.195(6) Uani 1 1 d . . . H15D H 1.3253 0.3506 1.4310 0.292 Uiso 1 1 calc R . . H15E H 1.2841 0.4088 1.4378 0.292 Uiso 1 1 calc R . . H15F H 1.3587 0.3824 1.5146 0.292 Uiso 1 1 calc R . . N16 N 1.4244(4) 0.5266(4) 1.4392(5) 0.129(2) Uani 1 1 d . . . H16 H 1.4188 0.5212 1.3913 0.154 Uiso 1 1 calc R . . C16A C 1.4485(6) 0.5866(5) 1.4769(5) 0.127(3) Uani 1 1 d . . . H16A H 1.4897 0.5820 1.5337 0.152 Uiso 1 1 calc R . . C16' C 1.3763(5) 0.6189(4) 1.4738(5) 0.115(3) Uani 1 1 d . . . O16 O 1.3151(3) 0.6315(3) 1.4087(3) 0.133(2) Uani 1 1 d . . . C16B C 1.4876(6) 0.6198(6) 1.4353(6) 0.141(3) Uani 1 1 d . . . H16B H 1.4492 0.6201 1.3779 0.169 Uiso 1 1 calc R . . H16C H 1.5370 0.5989 1.4422 0.169 Uiso 1 1 calc R . . C16G C 1.5125(8) 0.6823(7) 1.4622(8) 0.172(5) Uani 1 1 d . . . H16G H 1.4646 0.7016 1.4630 0.206 Uiso 1 1 calc R . . C16D C 1.5847(8) 0.6865(6) 1.5461(7) 0.189(5) Uani 1 1 d . . . H16D H 1.5994 0.7265 1.5593 0.284 Uiso 1 1 calc R . . H16E H 1.6316 0.6658 1.5478 0.284 Uiso 1 1 calc R . . H16F H 1.5691 0.6698 1.5844 0.284 Uiso 1 1 calc R . . C16E C 1.5369(9) 0.7178(10) 1.4042(10) 0.249(10) Uani 1 1 d . . . H16H H 1.5499 0.7570 1.4233 0.374 Uiso 1 1 calc R . . H16I H 1.4910 0.7178 1.3506 0.374 Uiso 1 1 calc R . . H16J H 1.5846 0.7003 1.4033 0.374 Uiso 1 1 calc R . . N17 N 1.3819(5) 0.6351(3) 1.5449(4) 0.123(2) Uani 1 1 d . . . H17 H 1.4243 0.6236 1.5883 0.148 Uiso 1 1 calc R . . C17A C 1.3191(6) 0.6717(5) 1.5526(5) 0.123(3) Uani 1 1 d . . . H17A H 1.2636 0.6618 1.5095 0.148 Uiso 1 1 calc R . . C17' C 1.3387(7) 0.7333(5) 1.5432(6) 0.134(3) Uani 1 1 d . . . O17 O 1.4061(5) 0.7550(4) 1.5877(5) 0.177(3) Uani 1 1 d . . . C17B C 1.3229(7) 0.6586(5) 1.6333(6) 0.143(3) Uani 1 1 d . . . H17B H 1.3097 0.6180 1.6352 0.172 Uiso 1 1 calc R . . H17C H 1.3789 0.6655 1.6758 0.172 Uiso 1 1 calc R . . C17G C 1.2620(8) 0.6962(6) 1.6475(6) 0.147(3) Uani 1 1 d . . . C17D C 1.2808(11) 0.7369(7) 1.7066(9) 0.193(6) Uani 1 1 d . . . H17D H 1.3372 0.7433 1.7399 0.232 Uiso 1 1 calc R . . C17E C 1.2305(17) 0.7675(10) 1.7220(13) 0.273(13) Uani 1 1 d . . . H17E H 1.2503 0.7932 1.7653 0.327 Uiso 1 1 calc R . . C17F C 1.1495(12) 0.7611(10) 1.6743(12) 0.217(7) Uani 1 1 d . . . H17F H 1.1116 0.7840 1.6825 0.261 Uiso 1 1 calc R . . C17H C 1.1217(11) 0.7216(10) 1.6139(12) 0.215(6) Uani 1 1 d . . . H17H H 1.0649 0.7169 1.5807 0.258 Uiso 1 1 calc R . . C17I C 1.1768(11) 0.6894(8) 1.6022(9) 0.187(5) Uani 1 1 d . . . H17I H 1.1570 0.6611 1.5620 0.224 Uiso 1 1 calc R . . N18 N 1.2762(6) 0.7652(4) 1.4896(5) 0.153(3) Uani 1 1 d . . . H18 H 1.2276 0.7497 1.4646 0.183 Uiso 1 1 calc R . . C18A C 1.2860(9) 0.8233(7) 1.4719(10) 0.183(6) Uani 1 1 d D . . H18A H 1.3448 0.8340 1.5031 0.219 Uiso 1 1 calc R . . C18' C 1.2367(19) 0.8573(8) 1.5027(14) 0.283(13) Uani 1 1 d D . . O18 O 1.254(2) 0.8996(11) 1.5432(13) 0.447(19) Uani 1 1 d D . . C18B C 1.2615(13) 0.8277(12) 1.3817(14) 0.30(2) Uani 1 1 d . . . H18B H 1.2732 0.8688 1.3777 0.363 Uiso 1 1 calc R . . C18G C 1.343(2) 0.7944(15) 1.368(2) 0.38(2) Uani 1 1 d D . . H18C H 1.3952 0.8008 1.4155 0.564 Uiso 1 1 calc R . . H18D H 1.3450 0.8111 1.3220 0.564 Uiso 1 1 calc R . . H18E H 1.3326 0.7535 1.3599 0.564 Uiso 1 1 calc R . . C18D C 1.1882(18) 0.8190(13) 1.303(2) 0.347(14) Uani 1 1 d D . . H18F H 1.2038 0.8231 1.2608 0.520 Uiso 1 1 calc R . . H18G H 1.1465 0.8473 1.2965 0.520 Uiso 1 1 calc R . . H18H H 1.1662 0.7807 1.3013 0.520 Uiso 1 1 calc R . . O1M O 1.1581(16) 0.8451(9) 1.4705(12) 0.319(12) Uani 1 1 d D . . C1M C 1.0926(17) 0.8655(12) 1.4878(17) 0.352(17) Uani 1 1 d D . . H1M1 H 1.0426 0.8439 1.4563 0.528 Uiso 1 1 calc R . . H1M2 H 1.0826 0.9060 1.4743 0.528 Uiso 1 1 calc R . . H1M3 H 1.1091 0.8604 1.5442 0.528 Uiso 1 1 calc R . . C21 C 1.0990(12) 0.5782(12) 0.8087(13) 0.232(8) Uani 1 1 d . . . C22 C 1.1653(15) 0.5322(11) 0.8815(14) 0.282(10) Uani 1 1 d . . . H22A H 1.1807 0.5486 0.9339 0.423 Uiso 1 1 calc R . . H22B H 1.2142 0.5265 0.8747 0.423 Uiso 1 1 calc R . . H22C H 1.1382 0.4955 0.8770 0.423 Uiso 1 1 calc R . . C23 C 1.0661(18) 0.557(2) 0.7335(14) 0.49(4) Uani 1 1 d . . . H23A H 1.0338 0.5863 0.6957 0.730 Uiso 1 1 calc R . . H23B H 1.0308 0.5243 0.7291 0.730 Uiso 1 1 calc R . . H23C H 1.1100 0.5442 0.7218 0.730 Uiso 1 1 calc R . . C24 C 1.1562(13) 0.6410(12) 0.8245(18) 0.330(15) Uani 1 1 d . . . H24A H 1.1768 0.6531 0.8797 0.495 Uiso 1 1 calc R . . H24B H 1.1214 0.6709 0.7892 0.495 Uiso 1 1 calc R . . H24C H 1.2022 0.6340 0.8134 0.495 Uiso 1 1 calc R . . O2 O 1.0302(5) 0.5946(6) 0.8265(5) 0.205(4) Uani 1 1 d . . . C20' C 1.0436(9) 0.6197(7) 0.8961(10) 0.163(4) Uani 1 1 d . . . O20 O 1.1097(5) 0.6183(5) 0.9594(5) 0.188(3) Uani 1 1 d . . . N21 N 0.9715(5) 0.6395(4) 0.8919(6) 0.153(3) Uani 1 1 d . . . H21 H 0.9278 0.6378 0.8457 0.184 Uiso 1 1 calc R . . C21A C 0.9616(6) 0.6638(5) 0.9598(6) 0.122(3) Uani 1 1 d . . . H21A H 1.0116 0.6551 1.0103 0.146 Uiso 1 1 calc R . . C21' C 0.8908(6) 0.6331(4) 0.9595(6) 0.121(3) Uani 1 1 d . . . O21 O 0.8247(3) 0.6249(3) 0.8987(3) 0.138(2) Uani 1 1 d . . . C21B C 0.9480(7) 0.7294(7) 0.9530(9) 0.182(5) Uani 1 1 d . . . H21B H 0.9363 0.7420 0.9964 0.218 Uiso 1 1 calc R . . H21C H 0.8992 0.7378 0.9023 0.218 Uiso 1 1 calc R . . C21G C 1.0217(18) 0.7655(10) 0.957(3) 0.361(17) Uani 1 1 d . . . H21G H 1.0725 0.7667 1.0086 0.433 Uiso 1 1 calc R . . C21D C 0.964(3) 0.835(2) 0.918(5) 0.70(4) Uani 1 1 d D . . H21D H 0.9471 0.8501 0.9563 1.056 Uiso 1 1 calc R . . H21E H 0.9164 0.8289 0.8671 1.056 Uiso 1 1 calc R . . H21F H 1.0004 0.8632 0.9116 1.056 Uiso 1 1 calc R . . C21E C 1.032(3) 0.750(3) 0.882(4) 0.64(5) Uani 1 1 d D . . H21H H 1.0811 0.7676 0.8859 0.953 Uiso 1 1 calc R . . H21I H 0.9840 0.7636 0.8347 0.953 Uiso 1 1 calc R . . H21J H 1.0356 0.7084 0.8793 0.953 Uiso 1 1 calc R . . N22 N 0.8998(4) 0.6152(3) 1.0333(4) 0.119(2) Uani 1 1 d . . . H22 H 0.9438 0.6260 1.0757 0.143 Uiso 1 1 calc R . . C22A C 0.8406(5) 0.5795(4) 1.0446(5) 0.112(3) Uani 1 1 d . . . H22D H 0.7885 0.5794 0.9939 0.134 Uiso 1 1 calc R . . C22' C 0.8229(6) 0.6043(4) 1.1080(6) 0.123(3) Uani 1 1 d . . . O22 O 0.8780(3) 0.6227(3) 1.1724(4) 0.142(2) Uani 1 1 d . . . C22B C 0.8725(7) 0.5169(6) 1.0628(6) 0.146(4) Uani 1 1 d . . . H22E H 0.9281 0.5175 1.1080 0.176 Uiso 1 1 calc R . . H22F H 0.8372 0.4956 1.0801 0.176 Uiso 1 1 calc R . . C22G C 0.8755(9) 0.4849(5) 0.9966(8) 0.140(4) Uani 1 1 d . . . C22D C 0.9380(10) 0.4904(7) 0.9796(9) 0.175(5) Uani 1 1 d . . . H22G H 0.9844 0.5132 1.0101 0.210 Uiso 1 1 calc R . . C22E C 0.9276(19) 0.4556(12) 0.9042(17) 0.250(10) Uani 1 1 d . . . H22H H 0.9657 0.4617 0.8845 0.300 Uiso 1 1 calc R . . C22F C 0.8691(18) 0.4189(14) 0.8679(17) 0.283(16) Uani 1 1 d . . . H22I H 0.8725 0.3935 0.8308 0.340 Uiso 1 1 calc R . . C22H C 0.8063(16) 0.4160(9) 0.8812(14) 0.225(9) Uani 1 1 d . . . H22J H 0.7599 0.3941 0.8479 0.271 Uiso 1 1 calc R . . C22I C 0.8090(8) 0.4476(6) 0.9490(10) 0.174(5) Uani 1 1 d . . . H22K H 0.7654 0.4432 0.9619 0.209 Uiso 1 1 calc R . . N23 N 0.7447(5) 0.5995(4) 1.0941(5) 0.137(3) Uani 1 1 d . . . H23 H 0.7077 0.5915 1.0457 0.164 Uiso 1 1 calc R . . C23A C 0.7177(7) 0.6069(6) 1.1554(8) 0.146(4) Uani 1 1 d . . . H23D H 0.7654 0.6197 1.2055 0.176 Uiso 1 1 calc R . . C23' C 0.6910(9) 0.5479(8) 1.1689(9) 0.170(4) Uani 1 1 d . . . O23 O 0.6222(6) 0.5272(5) 1.1181(6) 0.194(3) Uani 1 1 d . . . C23B C 0.6460(9) 0.6531(9) 1.1306(10) 0.193(6) Uani 1 1 d . . . H23E H 0.5990 0.6401 1.0800 0.232 Uiso 1 1 calc R . . C23G C 0.6729(11) 0.7117(9) 1.1161(13) 0.233(7) Uani 1 1 d . . . H23F H 0.6873 0.7091 1.0726 0.349 Uiso 1 1 calc R . . H23G H 0.7206 0.7245 1.1642 0.349 Uiso 1 1 calc R . . H23H H 0.6282 0.7390 1.1021 0.349 Uiso 1 1 calc R . . C23D C 0.6176(11) 0.6565(12) 1.1919(14) 0.291(12) Uani 1 1 d . . . H23I H 0.5991 0.6189 1.1992 0.436 Uiso 1 1 calc R . . H23J H 0.5724 0.6837 1.1750 0.436 Uiso 1 1 calc R . . H23K H 0.6626 0.6693 1.2421 0.436 Uiso 1 1 calc R . . N24 N 0.7439(8) 0.5138(7) 1.2280(8) 0.202(5) Uani 1 1 d . . . C24A C 0.7280(11) 0.4523(9) 1.2291(10) 0.197(6) Uani 1 1 d . . . H24D H 0.6796 0.4471 1.2388 0.236 Uiso 1 1 calc R . . C24' C 0.7108(12) 0.4257(9) 1.1532(14) 0.206(7) Uani 1 1 d . . . O24 O 0.7630(8) 0.4330(5) 1.1221(7) 0.213(4) Uani 1 1 d . . . C24B C 0.8009(14) 0.4314(11) 1.2982(12) 0.262(10) Uani 1 1 d . . . H24E H 0.7851 0.4055 1.3298 0.314 Uiso 1 1 calc R . . H24F H 0.8364 0.4103 1.2811 0.314 Uiso 1 1 calc R . . C24G C 0.8439(17) 0.4804(12) 1.3453(14) 0.321(15) Uani 1 1 d . . . H24G H 0.9031 0.4726 1.3760 0.385 Uiso 1 1 calc R . . H24H H 0.8222 0.4913 1.3823 0.385 Uiso 1 1 calc R . . C24D C 0.8280(12) 0.5248(9) 1.2859(10) 0.260(10) Uani 1 1 d . . . H24I H 0.8340 0.5632 1.3094 0.313 Uiso 1 1 calc R . . H24J H 0.8653 0.5213 1.2618 0.313 Uiso 1 1 calc R . . N25 N 0.6511(9) 0.3875(7) 1.1135(9) 0.195(4) Uani 1 1 d . . . H25 H 0.6194 0.3794 1.1351 0.234 Uiso 1 1 calc R . . C25A C 0.6308(10) 0.3560(9) 1.0350(12) 0.182(5) Uani 1 1 d . . . C25' C 0.5927(10) 0.3962(10) 0.9646(11) 0.188(6) Uani 1 1 d . . . O25 O 0.5845(10) 0.3762(5) 0.9004(8) 0.272(7) Uani 1 1 d . . . C25B C 0.691(2) 0.3198(9) 1.0335(14) 0.286(13) Uani 1 1 d . . . H25A H 0.7136 0.2959 1.0810 0.429 Uiso 1 1 calc R . . H25B H 0.7345 0.3428 1.0321 0.429 Uiso 1 1 calc R . . H25C H 0.6663 0.2957 0.9862 0.429 Uiso 1 1 calc R . . C25G C 0.5565(16) 0.3134(8) 1.0202(11) 0.293(12) Uani 1 1 d . . . H25D H 0.5122 0.3348 1.0226 0.439 Uiso 1 1 calc R . . H25E H 0.5759 0.2838 1.0611 0.439 Uiso 1 1 calc R . . H25F H 0.5365 0.2956 0.9679 0.439 Uiso 1 1 calc R . . N26 N 0.5703(6) 0.4497(6) 0.9743(6) 0.158(3) Uani 1 1 d . . . H26 H 0.5808 0.4612 1.0220 0.190 Uiso 1 1 calc R . . C26A C 0.5266(8) 0.4907(6) 0.9034(7) 0.146(4) Uani 1 1 d . . . H26A H 0.4884 0.4688 0.8554 0.175 Uiso 1 1 calc R . . C26' C 0.5904(6) 0.5217(5) 0.8865(7) 0.131(3) Uani 1 1 d . . . O26 O 0.6460(4) 0.5520(3) 0.9364(4) 0.147(2) Uani 1 1 d . . . C26B C 0.4821(8) 0.5308(7) 0.9241(8) 0.177(5) Uani 1 1 d . . . H26B H 0.5221 0.5522 0.9707 0.213 Uiso 1 1 calc R . . H26C H 0.4477 0.5089 0.9420 0.213 Uiso 1 1 calc R . . C26G C 0.4228(11) 0.5776(8) 0.8592(11) 0.205(6) Uani 1 1 d . . . H26G H 0.4526 0.5955 0.8324 0.246 Uiso 1 1 calc R . . C26D C 0.3414(8) 0.5406(10) 0.7917(8) 0.247(9) Uani 1 1 d . . . H26D H 0.3602 0.5114 0.7671 0.370 Uiso 1 1 calc R . . H26E H 0.3041 0.5667 0.7507 0.370 Uiso 1 1 calc R . . H26F H 0.3127 0.5225 0.8181 0.370 Uiso 1 1 calc R . . C26E C 0.3924(14) 0.6223(11) 0.893(2) 0.318(14) Uani 1 1 d . . . H26H H 0.4384 0.6447 0.9313 0.477 Uiso 1 1 calc R . . H26I H 0.3636 0.6047 0.9197 0.477 Uiso 1 1 calc R . . H26J H 0.3548 0.6472 0.8505 0.477 Uiso 1 1 calc R . . N27 N 0.5797(5) 0.5158(4) 0.8109(5) 0.140(3) Uani 1 1 d . . . H27 H 0.5391 0.4944 0.7783 0.168 Uiso 1 1 calc R . . C27A C 0.6322(6) 0.5434(4) 0.7797(6) 0.119(3) Uani 1 1 d . . . H27A H 0.6893 0.5462 0.8235 0.143 Uiso 1 1 calc R . . C27' C 0.6002(6) 0.6029(5) 0.7517(5) 0.121(3) Uani 1 1 d . . . O27 O 0.5285(4) 0.6099(3) 0.6967(3) 0.136(2) Uani 1 1 d . . . C27B C 0.6319(7) 0.5065(5) 0.7155(7) 0.136(3) Uani 1 1 d . . . H27B H 0.5756 0.5046 0.6716 0.163 Uiso 1 1 calc R . . H27C H 0.6479 0.4674 0.7365 0.163 Uiso 1 1 calc R . . C27G C 0.6886(10) 0.5265(6) 0.6824(10) 0.156(5) Uani 1 1 d . . . C27D C 0.6658(12) 0.5220(9) 0.6066(15) 0.215(7) Uani 1 1 d . . . H27D H 0.6123 0.5086 0.5730 0.258 Uiso 1 1 calc R . . C27E C 0.7210(16) 0.5370(12) 0.5696(12) 0.250(9) Uani 1 1 d . . . H27E H 0.7015 0.5339 0.5140 0.300 Uiso 1 1 calc R . . C27F C 0.7958(16) 0.5543(9) 0.616(2) 0.240(8) Uani 1 1 d . . . H27F H 0.8297 0.5659 0.5929 0.287 Uiso 1 1 calc R . . C27H C 0.8261(12) 0.5558(10) 0.6986(17) 0.218(7) Uani 1 1 d . . . H27H H 0.8809 0.5660 0.7331 0.262 Uiso 1 1 calc R . . C27I C 0.7710(13) 0.5413(7) 0.7272(11) 0.203(7) Uani 1 1 d . . . H27I H 0.7917 0.5414 0.7831 0.243 Uiso 1 1 calc R . . N28 N 0.6515(5) 0.6469(3) 0.7878(4) 0.121(2) Uani 1 1 d . . . H28 H 0.7012 0.6393 0.8244 0.145 Uiso 1 1 calc R . . C28A C 0.6267(7) 0.7089(4) 0.7677(6) 0.126(3) Uani 1 1 d . . . H28A H 0.5698 0.7091 0.7233 0.152 Uiso 1 1 calc R . . C28' C 0.6786(10) 0.7407(7) 0.7401(8) 0.146(4) Uani 1 1 d . . . O28 O 0.6690(7) 0.7898(5) 0.7203(7) 0.214(4) Uani 1 1 d . . . C28B C 0.6248(7) 0.7408(5) 0.8393(8) 0.149(4) Uani 1 1 d . . . H28B H 0.6078 0.7808 0.8215 0.179 Uiso 1 1 calc R . . C28G C 0.5567(8) 0.7144(6) 0.8588(9) 0.184(5) Uani 1 1 d . . . H28C H 0.5571 0.7343 0.9042 0.275 Uiso 1 1 calc R . . H28D H 0.5680 0.6739 0.8715 0.275 Uiso 1 1 calc R . . H28E H 0.5030 0.7187 0.8127 0.275 Uiso 1 1 calc R . . C28D C 0.7074(8) 0.7441(6) 0.9131(8) 0.180(5) Uani 1 1 d . . . H28F H 0.7013 0.7644 0.9550 0.270 Uiso 1 1 calc R . . H28G H 0.7462 0.7645 0.9004 0.270 Uiso 1 1 calc R . . H28H H 0.7277 0.7056 0.9311 0.270 Uiso 1 1 calc R . . O2M O 0.7373(6) 0.7098(4) 0.7362(5) 0.164(3) Uani 1 1 d . . . C2M C 0.7891(10) 0.7396(8) 0.7054(9) 0.219(7) Uani 1 1 d . . . H2M1 H 0.8292 0.7129 0.7042 0.329 Uiso 1 1 calc R . . H2M2 H 0.8175 0.7716 0.7403 0.329 Uiso 1 1 calc R . . H2M3 H 0.7542 0.7538 0.6518 0.329 Uiso 1 1 calc R . . O1W O 1.4381(8) 0.4499(7) 1.6921(5) 0.287(7) Uani 1 1 d . . . 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 C11 0.26(5) 0.24(3) 0.29(4) -0.03(3) -0.01(4) -0.02(3) C12 0.26(2) 0.76(7) 0.27(3) -0.13(4) 0.14(3) -0.12(3) C13 0.64(7) 0.74(10) 0.46(6) -0.06(6) 0.44(6) -0.29(7) C14 0.24(2) 0.41(3) 0.231(19) 0.044(18) 0.108(17) 0.01(2) O1 0.137(9) 0.86(6) 0.162(10) 0.034(17) 0.074(8) 0.092(16) C10' 0.17(2) 0.47(4) 0.115(13) -0.030(17) 0.034(14) -0.04(2) O10 0.189(11) 0.51(2) 0.179(11) 0.035(14) 0.079(10) -0.066(14) N11 0.113(7) 0.280(14) 0.142(9) -0.043(8) 0.056(7) -0.018(7) C11A 0.096(6) 0.147(9) 0.099(6) -0.014(6) 0.006(6) 0.011(5) C11' 0.086(6) 0.146(8) 0.093(6) 0.004(6) 0.007(6) -0.008(6) O11 0.088(4) 0.173(6) 0.115(4) -0.021(4) 0.011(4) -0.006(4) C11B 0.141(10) 0.147(11) 0.204(13) 0.016(10) 0.005(10) 0.000(7) C11G 0.25(2) 0.29(3) 0.26(2) 0.08(2) 0.115(18) -0.021(17) C11D 0.32(4) 0.63(8) 0.39(4) 0.10(4) -0.21(4) -0.23(5) C11E 0.75(8) 0.20(2) 0.63(7) 0.16(3) 0.41(7) 0.08(3) N12 0.075(4) 0.154(6) 0.092(4) -0.024(5) -0.001(4) 0.014(4) C12A 0.079(5) 0.147(8) 0.087(5) -0.010(5) 0.011(4) 0.004(5) C12' 0.085(6) 0.164(8) 0.079(5) -0.002(5) 0.010(5) 0.014(5) O12 0.085(3) 0.202(6) 0.081(3) -0.014(4) -0.010(3) 0.015(4) C12B 0.108(7) 0.172(11) 0.103(6) -0.004(6) 0.031(5) 0.014(6) C12G 0.136(9) 0.148(8) 0.108(8) -0.003(6) 0.037(8) 0.010(7) C12D 0.140(9) 0.178(10) 0.116(8) 0.013(7) 0.018(7) -0.001(7) C12E 0.184(17) 0.30(2) 0.114(11) 0.030(11) 0.029(11) -0.028(16) C12F 0.187(18) 0.34(3) 0.152(13) 0.064(14) 0.046(15) 0.006(17) C12H 0.242(18) 0.259(18) 0.184(14) -0.022(13) 0.141(15) -0.031(15) C12I 0.171(12) 0.263(16) 0.164(13) -0.009(11) 0.077(10) 0.011(11) N13 0.073(4) 0.158(6) 0.088(4) 0.000(4) 0.002(4) 0.010(4) C13A 0.086(6) 0.176(10) 0.088(5) -0.001(6) 0.007(5) 0.014(7) C13' 0.105(8) 0.194(11) 0.074(5) 0.020(7) 0.020(6) 0.027(8) O13 0.095(4) 0.210(7) 0.106(4) 0.003(4) 0.006(4) 0.027(4) C13B 0.116(8) 0.186(11) 0.115(7) 0.012(7) 0.039(7) 0.008(8) C13G 0.163(12) 0.33(2) 0.217(16) 0.079(16) 0.087(13) 0.011(13) C13D 0.215(14) 0.205(15) 0.160(11) 0.045(10) 0.064(11) 0.010(12) N14 0.108(6) 0.184(9) 0.101(5) -0.022(6) -0.008(5) 0.017(6) C14A 0.164(10) 0.161(10) 0.103(7) -0.007(7) 0.020(7) 0.054(9) C14' 0.131(9) 0.149(9) 0.115(8) 0.001(6) 0.006(8) 0.036(7) O14 0.139(6) 0.180(7) 0.127(5) 0.001(5) 0.034(5) 0.030(5) C14B 0.196(14) 0.170(10) 0.158(10) -0.026(9) -0.018(10) 0.048(10) C14G 0.24(2) 0.25(2) 0.26(2) -0.024(19) -0.005(18) 0.044(16) C14D 0.133(9) 0.196(13) 0.117(7) -0.005(8) -0.013(7) 0.008(8) N15 0.136(7) 0.179(8) 0.098(5) 0.001(5) 0.009(5) 0.045(6) C15A 0.122(7) 0.138(8) 0.108(7) 0.003(6) 0.016(6) 0.026(6) C15' 0.111(7) 0.133(9) 0.096(7) 0.001(7) 0.002(6) 0.022(6) O15 0.168(7) 0.170(6) 0.103(4) -0.011(4) 0.024(5) -0.014(5) C15B 0.172(11) 0.200(12) 0.133(8) 0.019(8) -0.008(8) 0.088(10) C15G 0.217(14) 0.146(9) 0.143(9) 0.003(8) 0.015(10) -0.010(10) N16 0.100(5) 0.143(7) 0.094(5) -0.006(5) 0.003(4) 0.009(5) C16A 0.084(6) 0.161(9) 0.085(5) 0.010(6) -0.004(5) 0.005(6) C16' 0.087(6) 0.122(6) 0.092(6) -0.003(5) 0.004(5) 0.007(5) O16 0.081(3) 0.178(6) 0.078(3) 0.001(3) -0.017(3) 0.018(3) C16B 0.080(5) 0.190(11) 0.097(6) -0.008(7) -0.006(5) -0.007(6) C16G 0.149(9) 0.172(11) 0.151(10) 0.021(9) 0.031(9) -0.020(8) C16D 0.137(9) 0.209(12) 0.140(9) -0.019(8) -0.005(8) -0.036(8) C16E 0.173(12) 0.33(2) 0.188(13) 0.116(15) 0.036(11) -0.048(13) N17 0.103(5) 0.137(6) 0.084(4) -0.007(4) 0.003(4) -0.003(4) C17A 0.097(6) 0.152(9) 0.084(6) -0.001(5) 0.011(5) 0.012(6) C17' 0.107(8) 0.129(8) 0.105(6) -0.007(6) -0.004(6) -0.013(6) O17 0.133(6) 0.156(6) 0.155(6) -0.030(5) -0.007(5) -0.022(5) C17B 0.136(8) 0.162(8) 0.103(7) 0.002(6) 0.031(6) 0.022(7) C17G 0.143(10) 0.166(10) 0.097(6) 0.001(7) 0.026(7) 0.003(8) C17D 0.223(16) 0.192(13) 0.141(9) -0.037(9) 0.064(10) 0.029(11) C17E 0.24(2) 0.30(2) 0.225(19) -0.16(2) 0.070(18) 0.014(18) C17F 0.160(15) 0.284(19) 0.158(12) -0.034(13) 0.031(12) 0.016(13) C17H 0.143(12) 0.30(2) 0.181(16) -0.010(15) 0.060(13) 0.010(14) C17I 0.128(11) 0.264(16) 0.149(10) -0.023(10) 0.048(10) -0.014(11) N18 0.130(7) 0.127(7) 0.130(6) 0.001(5) 0.000(6) -0.006(5) C18A 0.157(11) 0.111(9) 0.194(14) -0.011(9) 0.008(10) 0.009(7) C18' 0.40(4) 0.132(14) 0.21(2) 0.028(14) 0.05(3) 0.03(2) O18 0.61(5) 0.31(2) 0.30(2) -0.15(2) 0.11(3) -0.02(3) C18B 0.158(15) 0.31(3) 0.27(2) 0.16(2) -0.051(17) -0.046(19) C18G 0.46(5) 0.39(4) 0.32(3) 0.17(3) 0.21(4) 0.15(4) C18D 0.26(3) 0.38(3) 0.35(4) 0.04(3) 0.10(3) -0.02(2) O1M 0.28(2) 0.276(19) 0.293(18) -0.079(14) 0.039(16) 0.113(16) C1M 0.30(3) 0.26(2) 0.34(3) -0.01(2) 0.01(3) 0.03(2) C21 0.192(15) 0.35(3) 0.189(16) -0.007(17) 0.114(15) 0.021(17) C22 0.31(2) 0.31(2) 0.27(2) 0.06(2) 0.17(2) 0.09(2) C23 0.31(3) 0.96(11) 0.174(15) -0.22(4) 0.097(17) -0.04(4) C24 0.198(17) 0.38(3) 0.46(4) 0.19(3) 0.19(2) 0.035(19) O2 0.127(6) 0.359(14) 0.121(5) -0.015(7) 0.050(5) 0.002(7) C20' 0.119(10) 0.224(13) 0.139(10) 0.000(10) 0.053(9) 0.000(9) O20 0.095(5) 0.269(10) 0.141(5) 0.006(6) 0.005(5) 0.009(6) N21 0.095(6) 0.193(8) 0.120(6) 0.030(6) 0.005(5) -0.002(5) C21A 0.088(6) 0.155(9) 0.091(6) 0.003(6) 0.015(5) 0.001(6) C21' 0.086(6) 0.139(7) 0.091(6) 0.006(5) 0.000(5) 0.005(5) O21 0.076(3) 0.181(6) 0.097(3) 0.001(4) -0.012(3) -0.008(4) C21B 0.103(7) 0.187(13) 0.196(12) 0.041(10) 0.017(8) -0.008(8) C21G 0.28(2) 0.176(18) 0.61(6) 0.09(3) 0.20(3) -0.013(17) C21D 0.53(6) 0.27(6) 1.21(11) -0.04(7) 0.32(7) -0.08(5) C21E 0.58(7) 0.79(10) 0.79(10) -0.39(8) 0.53(7) -0.42(7) N22 0.079(4) 0.139(6) 0.096(5) -0.008(4) 0.003(4) -0.001(4) C22A 0.081(5) 0.122(7) 0.092(6) 0.006(5) 0.006(5) 0.002(5) C22' 0.077(6) 0.141(7) 0.098(6) -0.007(5) -0.005(6) -0.007(5) O22 0.081(4) 0.195(6) 0.104(4) -0.034(4) 0.003(3) -0.013(4) C22B 0.137(8) 0.161(10) 0.096(6) 0.006(7) 0.015(6) 0.002(7) C22G 0.113(8) 0.142(9) 0.124(9) 0.001(7) 0.020(8) 0.005(7) C22D 0.127(11) 0.199(13) 0.150(11) 0.014(10) 0.022(9) 0.046(9) C22E 0.27(3) 0.27(2) 0.21(2) 0.018(19) 0.11(2) 0.13(2) C22F 0.18(2) 0.32(3) 0.194(19) -0.112(18) -0.043(19) 0.00(2) C22H 0.185(17) 0.205(15) 0.181(14) -0.064(12) -0.005(15) 0.026(14) C22I 0.147(10) 0.121(8) 0.175(11) 0.034(9) 0.008(10) 0.006(8) N23 0.077(5) 0.188(8) 0.104(5) 0.006(5) 0.007(5) -0.011(4) C23A 0.101(7) 0.176(11) 0.131(9) -0.006(8) 0.027(7) -0.022(7) C23' 0.125(10) 0.223(14) 0.132(9) 0.008(10) 0.033(9) -0.034(10) O23 0.126(6) 0.259(10) 0.164(7) 0.011(7) 0.040(6) -0.041(6) C23B 0.119(9) 0.264(18) 0.181(13) -0.030(12) 0.057(10) 0.013(10) C23G 0.193(14) 0.200(16) 0.29(2) 0.028(15) 0.098(14) 0.017(12) C23D 0.188(14) 0.41(4) 0.31(2) 0.05(2) 0.152(17) 0.088(18) N24 0.152(10) 0.235(14) 0.158(9) 0.056(9) 0.019(9) -0.041(9) C24A 0.177(14) 0.209(15) 0.135(11) 0.045(11) 0.012(11) -0.034(11) C24' 0.153(13) 0.242(18) 0.175(17) 0.032(14) 0.035(13) -0.056(12) O24 0.176(8) 0.218(9) 0.197(9) 0.040(7) 0.043(8) 0.001(7) C24B 0.206(18) 0.31(2) 0.178(14) -0.003(17) 0.009(15) -0.101(18) C24G 0.30(3) 0.29(2) 0.213(18) 0.11(2) -0.017(18) -0.08(2) C24D 0.203(16) 0.252(19) 0.168(12) 0.070(13) -0.049(12) -0.048(13) N25 0.179(11) 0.203(11) 0.163(10) 0.042(9) 0.044(9) -0.011(9) C25A 0.174(13) 0.155(12) 0.188(16) 0.021(13) 0.059(12) 0.007(10) C25' 0.194(13) 0.164(15) 0.144(12) 0.007(13) 0.026(10) -0.033(11) O25 0.391(19) 0.191(9) 0.146(7) -0.020(7) 0.050(10) 0.008(9) C25B 0.47(4) 0.149(14) 0.25(2) 0.032(14) 0.18(3) 0.01(2) C25G 0.39(3) 0.217(18) 0.212(16) -0.009(13) 0.087(18) -0.16(2) N26 0.128(7) 0.169(9) 0.126(7) 0.021(7) 0.014(5) -0.014(6) C26A 0.116(8) 0.143(9) 0.135(9) -0.001(7) 0.022(7) -0.021(7) C26' 0.086(7) 0.139(8) 0.110(7) 0.014(6) -0.004(6) -0.016(6) O26 0.097(4) 0.176(6) 0.111(4) 0.005(4) -0.001(4) -0.026(4) C26B 0.128(9) 0.202(13) 0.130(8) 0.040(9) -0.002(8) -0.031(9) C26G 0.201(15) 0.219(15) 0.222(14) 0.083(13) 0.121(14) 0.043(13) C26D 0.107(9) 0.40(3) 0.145(9) 0.063(14) -0.016(8) 0.013(13) C26E 0.212(18) 0.24(2) 0.52(4) -0.08(3) 0.19(2) -0.037(16) N27 0.113(6) 0.133(6) 0.102(5) 0.021(5) -0.012(5) -0.032(5) C27A 0.090(6) 0.105(6) 0.097(6) 0.010(5) -0.014(5) 0.000(5) C27' 0.091(6) 0.147(8) 0.089(5) 0.021(5) 0.011(5) 0.001(6) O27 0.086(4) 0.145(5) 0.102(3) 0.014(3) -0.021(3) -0.003(3) C27B 0.101(7) 0.118(7) 0.122(8) -0.013(6) -0.005(6) 0.000(6) C27G 0.120(12) 0.148(9) 0.130(9) 0.003(8) -0.003(10) 0.035(8) C27D 0.137(13) 0.256(18) 0.182(18) 0.038(15) 0.013(15) 0.047(12) C27E 0.156(15) 0.38(3) 0.183(15) 0.012(15) 0.049(16) 0.024(17) C27F 0.168(18) 0.266(18) 0.24(2) -0.038(18) 0.059(17) -0.019(13) C27H 0.125(12) 0.280(19) 0.22(2) -0.043(17) 0.058(15) -0.021(12) C27I 0.146(13) 0.209(16) 0.197(15) -0.029(11) 0.031(14) -0.028(11) N28 0.099(5) 0.099(5) 0.099(4) 0.016(4) -0.011(4) -0.004(4) C28A 0.119(7) 0.112(7) 0.096(6) -0.001(6) 0.006(6) 0.001(6) C28' 0.127(10) 0.118(10) 0.139(9) 0.009(8) 0.016(8) -0.004(8) O28 0.245(10) 0.131(7) 0.212(9) 0.020(7) 0.059(8) -0.020(7) C28B 0.103(7) 0.115(7) 0.166(10) 0.007(7) 0.009(8) 0.010(5) C28G 0.151(10) 0.173(11) 0.220(14) -0.027(10) 0.079(11) -0.002(9) C28D 0.147(10) 0.185(11) 0.145(9) -0.026(8) 0.013(9) -0.001(8) O2M 0.144(6) 0.177(7) 0.126(5) 0.032(5) 0.023(5) -0.023(6) C2M 0.176(12) 0.286(18) 0.175(12) 0.074(12) 0.063(11) -0.036(12) O1W 0.257(11) 0.399(18) 0.114(5) -0.008(8) 0.008(6) -0.153(12) _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 C11 C13 1.32(6) . ? C11 C14 1.63(4) . ? C11 O1 1.35(6) . ? C11 C12 1.75(5) . ? O1 C10' 1.32(2) . ? C10' O10 1.142(19) . ? C10' N11 1.29(3) . ? N11 C11A 1.415(14) . ? C11A C11' 1.499(14) . ? C11A C11B 1.591(18) . ? C11' N12 1.255(12) . ? C11' O11 1.283(10) . ? C11B C11G 1.34(2) . ? C11G C11D 1.66(3) . ? C11G C11E 1.64(4) . ? N12 C12A 1.435(11) . ? C12A C12' 1.493(12) . ? C12A C12B 1.518(14) . ? C12' O12 1.246(9) . ? C12' N13 1.337(10) . ? C12B C12G 1.473(15) . ? C12G C12I 1.358(17) . ? C12G C12D 1.384(14) . ? C12D C12E 1.410(19) . ? C12E C12F 1.27(2) . ? C12F C12H 1.34(2) . ? C12H C12I 1.48(2) . ? N13 C13A 1.463(11) . ? C13A C13B 1.504(16) . ? C13A C13' 1.519(15) . ? C13' O13 1.302(12) . ? C13' N14 1.305(14) . ? C13B C13D 1.489(19) . ? C13B C13G 1.53(2) . ? N14 C14D 1.428(13) . ? N14 C14A 1.478(14) . ? C14A C14B 1.492(19) . ? C14A C14' 1.518(16) . ? C14' O14 1.243(13) . ? C14' N15 1.343(13) . ? C14B C14G 1.67(3) . ? C14G C14D 1.63(2) . ? N15 C15A 1.446(13) . ? C15A C15G 1.564(18) . ? C15A C15' 1.527(15) . ? C15A C15B 1.550(15) . ? C15' O15 1.230(13) . ? C15' N16 1.320(13) . ? N16 C16A 1.521(13) . ? C16A C16B 1.480(14) . ? C16A C16' 1.481(13) . ? C16' O16 1.242(9) . ? C16' N17 1.334(10) . ? C16B C16G 1.523(17) . ? C16G C16E 1.572(18) . ? C16G C16D 1.508(16) . ? N17 C17A 1.474(12) . ? C17A C17' 1.494(14) . ? C17A C17B 1.503(13) . ? C17' O17 1.220(11) . ? C17' N18 1.333(12) . ? C17B C17G 1.518(16) . ? C17G C17D 1.364(17) . ? C17G C17I 1.383(17) . ? C17D C17E 1.28(2) . ? C17E C17F 1.33(2) . ? C17F C17H 1.35(2) . ? C17H C17I 1.340(19) . ? N18 C18A 1.408(16) . ? C18A C18' 1.487(17) . ? C18A C18B 1.53(3) . ? C18' O18 1.181(16) . ? C18' O1M 1.294(18) . ? C18B C18D 1.47(3) . ? C18B C18G 1.78(4) . ? O1M C1M 1.443(19) . ? C21 C23 1.34(2) . ? C21 O2 1.478(17) . ? C21 C22 1.70(3) . ? C21 C24 1.72(3) . ? O2 C20' 1.336(15) . ? C20' O20 1.233(15) . ? C20' N21 1.351(14) . ? N21 C21A 1.468(13) . ? C21A C21' 1.461(13) . ? C21A C21B 1.527(16) . ? C21' O21 1.224(9) . ? C21' N22 1.373(11) . ? C21B C21G 1.55(3) . ? C21G C21E 1.52(5) . ? C21G C21D 1.87(6) . ? N22 C22A 1.441(11) . ? C22A C22' 1.473(12) . ? C22A C22B 1.532(14) . ? C22' O22 1.229(9) . ? C22' N23 1.320(11) . ? C22B C22G 1.460(16) . ? C22G C22D 1.313(17) . ? C22G C22I 1.410(17) . ? C22D C22E 1.55(3) . ? C22E C22F 1.28(3) . ? C22F C22H 1.27(3) . ? C22H C22I 1.44(2) . ? N23 C23A 1.445(13) . ? C23A C23' 1.503(18) . ? C23A C23B 1.573(19) . ? C23' O23 1.259(14) . ? C23' N24 1.332(16) . ? C23B C23G 1.50(2) . ? C23B C23D 1.45(2) . ? N24 C24D 1.426(18) . ? N24 C24A 1.447(19) . ? C24A C24' 1.44(2) . ? C24A C24B 1.44(2) . ? C24' O24 1.325(19) . ? C24' N25 1.32(2) . ? C24B C24G 1.42(3) . ? C24G C24D 1.44(2) . ? N25 C25A 1.52(2) . ? C25A C25B 1.38(3) . ? C25A C25' 1.49(2) . ? C25A C25G 1.58(2) . ? C25' O25 1.23(2) . ? C25' N26 1.34(2) . ? N26 C26A 1.517(15) . ? C26A C26B 1.391(17) . ? C26A C26' 1.508(15) . ? C26' O26 1.226(11) . ? C26' N27 1.337(13) . ? C26B C26G 1.606(19) . ? C26G C26E 1.44(2) . ? C26G C26D 1.66(2) . ? N27 C27A 1.469(12) . ? C27A C27' 1.486(13) . ? C27A C27B 1.466(14) . ? C27' O27 1.238(9) . ? C27' N28 1.329(11) . ? C27B C27G 1.495(18) . ? C27G C27D 1.28(2) . ? C27G C27I 1.37(2) . ? C27D C27E 1.49(3) . ? C27E C27F 1.29(2) . ? C27F C27H 1.38(3) . ? C27H C27I 1.37(2) . ? N28 C28A 1.491(12) . ? C28A C28' 1.460(17) . ? C28A C28B 1.536(15) . ? C28' O28 1.176(14) . ? C28' O2M 1.309(15) . ? C28B C28D 1.495(14) . ? C28B C28G 1.561(16) . ? O2M C2M 1.475(15) . ? 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 C13 C11 C14 105(5) . . ? C13 C11 O1 130(5) . . ? C14 C11 O1 107(3) . . ? C13 C11 C12 97(4) . . ? C14 C11 C12 103(3) . . ? O1 C11 C12 112(3) . . ? C10' O1 C11 113(3) . . ? O10 C10' O1 123(3) . . ? O10 C10' N11 124(2) . . ? O1 C10' N11 106(2) . . ? C10' N11 C11A 121.7(15) . . ? N11 C11A C11' 110.8(9) . . ? N11 C11A C11B 110.5(12) . . ? C11' C11A C11B 109.7(11) . . ? N12 C11' O11 123.3(9) . . ? N12 C11' C11A 120.4(8) . . ? O11 C11' C11A 116.1(11) . . ? C11G C11B C11A 122.8(18) . . ? C11B C11G C11D 113(2) . . ? C11B C11G C11E 102(3) . . ? C11D C11G C11E 110(3) . . ? C11' N12 C12A 126.7(8) . . ? N12 C12A C12' 112.3(8) . . ? N12 C12A C12B 111.2(8) . . ? C12' C12A C12B 110.6(8) . . ? O12 C12' N13 123.9(8) . . ? O12 C12' C12A 119.4(8) . . ? N13 C12' C12A 116.1(7) . . ? C12G C12B C12A 114.7(9) . . ? C12I C12G C12D 114.7(12) . . ? C12I C12G C12B 125.3(12) . . ? C12D C12G C12B 120.0(12) . . ? C12G C12D C12E 125.0(16) . . ? C12F C12E C12D 119(2) . . ? C12H C12F C12E 122(2) . . ? C12F C12H C12I 119.4(17) . . ? C12G C12I C12H 119.5(15) . . ? C12' N13 C13A 124.4(7) . . ? N13 C13A C13B 111.3(9) . . ? N13 C13A C13' 103.1(8) . . ? C13B C13A C13' 113.4(10) . . ? O13 C13' N14 122.4(11) . . ? O13 C13' C13A 116.1(12) . . ? N14 C13' C13A 121.3(10) . . ? C13D C13B C13G 111.5(12) . . ? C13D C13B C13A 113.1(11) . . ? C13G C13B C13A 108.6(12) . . ? C13' N14 C14D 122.6(11) . . ? C13' N14 C14A 120.4(9) . . ? C14D N14 C14A 116.7(11) . . ? N14 C14A C14B 104.0(10) . . ? N14 C14A C14' 106.8(9) . . ? C14B C14A C14' 113.4(13) . . ? O14 C14' N15 120.8(12) . . ? O14 C14' C14A 122.6(10) . . ? N15 C14' C14A 116.3(13) . . ? C14A C14B C14G 106.3(13) . . ? C14B C14G C14D 97.6(13) . . ? N14 C14D C14G 103.0(12) . . ? C14' N15 C15A 126.0(10) . . ? N15 C15A C15G 113.4(10) . . ? N15 C15A C15' 111.1(10) . . ? C15G C15A C15' 108.9(10) . . ? N15 C15A C15B 107.2(10) . . ? C15G C15A C15B 111.0(11) . . ? C15' C15A C15B 104.9(9) . . ? O15 C15' N16 121.8(11) . . ? O15 C15' C15A 120.6(12) . . ? N16 C15' C15A 117.4(11) . . ? C15' N16 C16A 122.3(9) . . ? C16B C16A C16' 110.3(9) . . ? C16B C16A N16 109.3(9) . . ? C16' C16A N16 112.3(8) . . ? O16 C16' N17 122.1(8) . . ? O16 C16' C16A 121.8(9) . . ? N17 C16' C16A 116.1(8) . . ? C16A C16B C16G 117.0(10) . . ? C16B C16G C16E 113.5(14) . . ? C16B C16G C16D 112.7(10) . . ? C16E C16G C16D 107.2(11) . . ? C16' N17 C17A 123.2(8) . . ? N17 C17A C17' 107.2(9) . . ? N17 C17A C17B 107.6(8) . . ? C17' C17A C17B 113.9(9) . . ? O17 C17' N18 121.4(11) . . ? O17 C17' C17A 121.7(10) . . ? N18 C17' C17A 116.6(9) . . ? C17G C17B C17A 110.9(9) . . ? C17D C17G C17I 111.3(14) . . ? C17D C17G C17B 127.0(13) . . ? C17I C17G C17B 121.5(13) . . ? C17E C17D C17G 128.2(17) . . ? C17D C17E C17F 118.0(15) . . ? C17H C17F C17E 120.2(19) . . ? C17I C17H C17F 119.4(18) . . ? C17H C17I C17G 122.8(16) . . ? C17' N18 C18A 123.0(10) . . ? C18' C18A C18B 117.9(18) . . ? C18' C18A N18 104.3(14) . . ? C18B C18A N18 108.4(14) . . ? O18 C18' O1M 113(3) . . ? O18 C18' C18A 130(3) . . ? O1M C18' C18A 116(2) . . ? C18D C18B C18A 139(2) . . ? C18D C18B C18G 103(3) . . ? C18A C18B C18G 106.7(15) . . ? C18' O1M C1M 132(2) . . ? C23 C21 O2 108(2) . . ? C23 C21 C22 115(3) . . ? O2 C21 C22 109.7(14) . . ? C23 C21 C24 116(3) . . ? O2 C21 C24 104.3(17) . . ? C22 C21 C24 103.8(16) . . ? C20' O2 C21 122.3(13) . . ? O2 C20' O20 125.4(13) . . ? O2 C20' N21 110.6(14) . . ? O20 C20' N21 123.3(13) . . ? C20' N21 C21A 125.2(10) . . ? N21 C21A C21' 105.5(9) . . ? N21 C21A C21B 112.6(10) . . ? C21' C21A C21B 111.8(9) . . ? O21 C21' N22 119.6(9) . . ? O21 C21' C21A 124.0(9) . . ? N22 C21' C21A 116.3(8) . . ? C21A C21B C21G 115.2(14) . . ? C21E C21G C21B 107(3) . . ? C21E C21G C21D 98(3) . . ? C21B C21G C21D 98(2) . . ? C21' N22 C22A 124.5(8) . . ? N22 C22A C22' 110.3(8) . . ? N22 C22A C22B 109.8(8) . . ? C22' C22A C22B 112.7(9) . . ? O22 C22' N23 122.3(10) . . ? O22 C22' C22A 122.6(9) . . ? N23 C22' C22A 114.8(8) . . ? C22G C22B C22A 116.5(9) . . ? C22D C22G C22I 119.2(15) . . ? C22D C22G C22B 121.8(14) . . ? C22I C22G C22B 119.0(15) . . ? C22G C22D C22E 114.2(18) . . ? C22F C22E C22D 123(3) . . ? C22H C22F C22E 122(3) . . ? C22F C22H C22I 118(2) . . ? C22H C22I C22G 122.2(17) . . ? C22' N23 C23A 123.9(8) . . ? N23 C23A C23' 106.2(11) . . ? N23 C23A C23B 112.5(11) . . ? C23' C23A C23B 111.9(12) . . ? O23 C23' N24 118.8(15) . . ? O23 C23' C23A 120.0(13) . . ? N24 C23' C23A 120.6(13) . . ? C23G C23B C23D 110.7(18) . . ? C23G C23B C23A 111.5(13) . . ? C23D C23B C23A 110.5(16) . . ? C24D N24 C23' 129.0(15) . . ? C24D N24 C24A 108.3(15) . . ? C23' N24 C24A 121.2(14) . . ? C24' C24A C24B 115.7(19) . . ? C24' C24A N24 110.9(14) . . ? C24B C24A N24 103.5(16) . . ? O24 C24' C24A 120.1(17) . . ? O24 C24' N25 114(2) . . ? C24A C24' N25 126(2) . . ? C24G C24B C24A 108(2) . . ? C24B C24G C24D 103.4(18) . . ? N24 C24D C24G 102.7(16) . . ? C24' N25 C25A 128.9(17) . . ? C25B C25A N25 117.7(18) . . ? C25B C25A C25' 114(2) . . ? N25 C25A C25' 111.1(17) . . ? C25B C25A C25G 104(2) . . ? N25 C25A C25G 105.9(16) . . ? C25' C25A C25G 102.8(14) . . ? O25 C25' N26 124.8(16) . . ? O25 C25' C25A 115(2) . . ? N26 C25' C25A 120.0(19) . . ? C25' N26 C26A 121.6(13) . . ? C26B C26A C26' 110.0(11) . . ? C26B C26A N26 107.8(12) . . ? C26' C26A N26 109.5(10) . . ? O26 C26' N27 121.7(10) . . ? O26 C26' C26A 123.4(11) . . ? N27 C26' C26A 114.8(10) . . ? C26A C26B C26G 120.5(14) . . ? C26E C26G C26D 108.2(15) . . ? C26E C26G C26B 114.1(19) . . ? C26D C26G C26B 106.1(13) . . ? C26' N27 C27A 124.6(8) . . ? N27 C27A C27' 108.6(8) . . ? N27 C27A C27B 108.2(9) . . ? C27' C27A C27B 113.3(8) . . ? O27 C27' N28 122.7(9) . . ? O27 C27' C27A 120.1(9) . . ? N28 C27' C27A 117.2(8) . . ? C27A C27B C27G 114.4(10) . . ? C27D C27G C27I 114(2) . . ? C27D C27G C27B 119.8(18) . . ? C27I C27G C27B 125.8(16) . . ? C27G C27D C27E 123(2) . . ? C27F C27E C27D 119(2) . . ? C27E C27F C27H 120(2) . . ? C27F C27H C27I 116(2) . . ? C27G C27I C27H 127.1(19) . . ? C27' N28 C28A 123.0(7) . . ? C28' C28A C28B 109.9(10) . . ? C28' C28A N28 113.7(11) . . ? C28B C28A N28 111.4(9) . . ? O28 C28' O2M 120.8(16) . . ? O28 C28' C28A 124.6(16) . . ? O2M C28' C28A 114.6(13) . . ? C28A C28B C28D 114.2(10) . . ? C28A C28B C28G 110.6(10) . . ? C28D C28B C28G 111.5(12) . . ? C28' O2M C2M 116.4(13) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C13 C11 O1 C10' 37(7) . . . . ? C14 C11 O1 C10' -90(3) . . . . ? C12 C11 O1 C10' 157(3) . . . . ? C11 O1 C10' O10 35(5) . . . . ? C11 O1 C10' N11 -172(3) . . . . ? O10 C10' N11 C11A -27(4) . . . . ? O1 C10' N11 C11A -179.2(17) . . . . ? C10' N11 C11A C11' -118.4(19) . . . . ? C10' N11 C11A C11B 120(2) . . . . ? N11 C11A C11' N12 132.2(11) . . . . ? C11B C11A C11' N12 -105.6(12) . . . . ? N11 C11A C11' O11 -43.8(13) . . . . ? C11B C11A C11' O11 78.4(11) . . . . ? N11 C11A C11B C11G -172.8(17) . . . . ? C11' C11A C11B C11G 64.8(19) . . . . ? C11A C11B C11G C11D 66(3) . . . . ? C11A C11B C11G C11E -176(2) . . . . ? O11 C11' N12 C12A 1.0(16) . . . . ? C11A C11' N12 C12A -174.7(10) . . . . ? C11' N12 C12A C12' -123.8(10) . . . . ? C11' N12 C12A C12B 111.7(11) . . . . ? N12 C12A C12' O12 -45.3(13) . . . . ? C12B C12A C12' O12 79.5(11) . . . . ? N12 C12A C12' N13 143.0(9) . . . . ? C12B C12A C12' N13 -92.1(10) . . . . ? N12 C12A C12B C12G -72.6(11) . . . . ? C12' C12A C12B C12G 162.0(9) . . . . ? C12A C12B C12G C12I 82.6(16) . . . . ? C12A C12B C12G C12D -95.1(12) . . . . ? C12I C12G C12D C12E 4(2) . . . . ? C12B C12G C12D C12E -178.5(14) . . . . ? C12G C12D C12E C12F 2(3) . . . . ? C12D C12E C12F C12H -7(4) . . . . ? C12E C12F C12H C12I 5(4) . . . . ? C12D C12G C12I C12H -5(2) . . . . ? C12B C12G C12I C12H 177.6(13) . . . . ? C12F C12H C12I C12G 1(3) . . . . ? O12 C12' N13 C13A -5.2(16) . . . . ? C12A C12' N13 C13A 166.1(9) . . . . ? C12' N13 C13A C13B 125.1(10) . . . . ? C12' N13 C13A C13' -113.0(10) . . . . ? N13 C13A C13' O13 -80.9(10) . . . . ? C13B C13A C13' O13 39.6(13) . . . . ? N13 C13A C13' N14 95.8(10) . . . . ? C13B C13A C13' N14 -143.7(10) . . . . ? N13 C13A C13B C13D -59.6(12) . . . . ? C13' C13A C13B C13D -175.3(10) . . . . ? N13 C13A C13B C13G 176.1(9) . . . . ? C13' C13A C13B C13G 60.4(12) . . . . ? O13 C13' N14 C14D -176.4(10) . . . . ? C13A C13' N14 C14D 7.2(17) . . . . ? O13 C13' N14 C14A 10.5(16) . . . . ? C13A C13' N14 C14A -165.9(10) . . . . ? C13' N14 C14A C14B 173.4(12) . . . . ? C14D N14 C14A C14B 0.0(15) . . . . ? C13' N14 C14A C14' 53.3(15) . . . . ? C14D N14 C14A C14' -120.2(12) . . . . ? N14 C14A C14' O14 46.9(17) . . . . ? C14B C14A C14' O14 -67.1(16) . . . . ? N14 C14A C14' N15 -139.0(11) . . . . ? C14B C14A C14' N15 107.0(13) . . . . ? N14 C14A C14B C14G 22.1(16) . . . . ? C14' C14A C14B C14G 137.7(14) . . . . ? C14A C14B C14G C14D -33.3(19) . . . . ? C13' N14 C14D C14G 164.5(15) . . . . ? C14A N14 C14D C14G -22.2(18) . . . . ? C14B C14G C14D N14 31.6(19) . . . . ? O14 C14' N15 C15A -0.8(19) . . . . ? C14A C14' N15 C15A -175.1(12) . . . . ? C14' N15 C15A C15G 58.1(15) . . . . ? C14' N15 C15A C15' -64.9(15) . . . . ? C14' N15 C15A C15B -179.0(12) . . . . ? N15 C15A C15' O15 165.4(10) . . . . ? C15G C15A C15' O15 39.8(13) . . . . ? C15B C15A C15' O15 -79.1(14) . . . . ? N15 C15A C15' N16 -20.5(13) . . . . ? C15G C15A C15' N16 -146.1(9) . . . . ? C15B C15A C15' N16 95.0(11) . . . . ? O15 C15' N16 C16A 1.2(14) . . . . ? C15A C15' N16 C16A -172.8(8) . . . . ? C15' N16 C16A C16B 159.4(8) . . . . ? C15' N16 C16A C16' -77.9(10) . . . . ? C16B C16A C16' O16 60.8(12) . . . . ? N16 C16A C16' O16 -61.4(12) . . . . ? C16B C16A C16' N17 -117.4(9) . . . . ? N16 C16A C16' N17 120.3(9) . . . . ? C16' C16A C16B C16G 53.4(10) . . . . ? N16 C16A C16B C16G 177.3(8) . . . . ? C16A C16B C16G C16E -168.6(9) . . . . ? C16A C16B C16G C16D 69.4(13) . . . . ? O16 C16' N17 C17A -3.6(14) . . . . ? C16A C16' N17 C17A 174.7(9) . . . . ? C16' N17 C17A C17' -82.8(10) . . . . ? C16' N17 C17A C17B 154.4(9) . . . . ? N17 C17A C17' O17 -58.1(13) . . . . ? C17B C17A C17' O17 60.7(14) . . . . ? N17 C17A C17' N18 128.8(9) . . . . ? C17B C17A C17' N18 -112.4(11) . . . . ? N17 C17A C17B C17G 177.9(9) . . . . ? C17' C17A C17B C17G 59.2(13) . . . . ? C17A C17B C17G C17D -116.6(13) . . . . ? C17A C17B C17G C17I 68.1(15) . . . . ? C17I C17G C17D C17E -1(3) . . . . ? C17B C17G C17D C17E -177(2) . . . . ? C17G C17D C17E C17F -2(4) . . . . ? C17D C17E C17F C17H 3(4) . . . . ? C17E C17F C17H C17I -1(3) . . . . ? C17F C17H C17I C17G -3(3) . . . . ? C17D C17G C17I C17H 3(2) . . . . ? C17B C17G C17I C17H 179.4(15) . . . . ? O17 C17' N18 C18A 9.5(19) . . . . ? C17A C17' N18 C18A -177.4(12) . . . . ? C17' N18 C18A C18' -113.1(15) . . . . ? C17' N18 C18A C18B 120.4(16) . . . . ? C18B C18A C18' O18 -107(3) . . . . ? N18 C18A C18' O18 132(3) . . . . ? C18B C18A C18' O1M 60(2) . . . . ? N18 C18A C18' O1M -60(2) . . . . ? C18' C18A C18B C18D -56(4) . . . . ? N18 C18A C18B C18D 62(4) . . . . ? C18' C18A C18B C18G 169(2) . . . . ? N18 C18A C18B C18G -73(2) . . . . ? O18 C18' O1M C1M -15(4) . . . . ? C18A C18' O1M C1M 175(2) . . . . ? C23 C21 O2 C20' -177(3) . . . . ? C22 C21 O2 C20' 57(2) . . . . ? C24 C21 O2 C20' -54(2) . . . . ? C21 O2 C20' O20 -20(2) . . . . ? C21 O2 C20' N21 169.2(15) . . . . ? O2 C20' N21 C21A 173.2(11) . . . . ? O20 C20' N21 C21A 2(2) . . . . ? C20' N21 C21A C21' -129.9(11) . . . . ? C20' N21 C21A C21B 107.9(12) . . . . ? N21 C21A C21' O21 -46.4(12) . . . . ? C21B C21A C21' O21 76.3(14) . . . . ? N21 C21A C21' N22 136.5(8) . . . . ? C21B C21A C21' N22 -100.8(11) . . . . ? N21 C21A C21B C21G -64(2) . . . . ? C21' C21A C21B C21G 177(2) . . . . ? C21A C21B C21G C21E 65(4) . . . . ? C21A C21B C21G C21D 165(3) . . . . ? O21 C21' N22 C22A 9.1(14) . . . . ? C21A C21' N22 C22A -173.6(9) . . . . ? C21' N22 C22A C22' -132.4(9) . . . . ? C21' N22 C22A C22B 102.7(10) . . . . ? N22 C22A C22' O22 -44.4(12) . . . . ? C22B C22A C22' O22 78.8(12) . . . . ? N22 C22A C22' N23 142.4(8) . . . . ? C22B C22A C22' N23 -94.4(10) . . . . ? N22 C22A C22B C22G -68.5(12) . . . . ? C22' C22A C22B C22G 168.0(10) . . . . ? C22A C22B C22G C22D 82.3(14) . . . . ? C22A C22B C22G C22I -96.8(12) . . . . ? C22I C22G C22D C22E 2.5(18) . . . . ? C22B C22G C22D C22E -176.6(11) . . . . ? C22G C22D C22E C22F -9(3) . . . . ? C22D C22E C22F C22H 14(5) . . . . ? C22E C22F C22H C22I -11(5) . . . . ? C22F C22H C22I C22G 5(3) . . . . ? C22D C22G C22I C22H -1.2(19) . . . . ? C22B C22G C22I C22H 178.0(13) . . . . ? O22 C22' N23 C23A -9.5(15) . . . . ? C22A C22' N23 C23A 163.7(10) . . . . ? C22' N23 C23A C23' -111.1(12) . . . . ? C22' N23 C23A C23B 126.2(11) . . . . ? N23 C23A C23' O23 -76.0(14) . . . . ? C23B C23A C23' O23 47.2(18) . . . . ? N23 C23A C23' N24 94.5(14) . . . . ? C23B C23A C23' N24 -142.4(14) . . . . ? N23 C23A C23B C23G -59.8(16) . . . . ? C23' C23A C23B C23G -179.2(14) . . . . ? N23 C23A C23B C23D 176.7(14) . . . . ? C23' C23A C23B C23D 57.2(18) . . . . ? O23 C23' N24 C24D 171.6(17) . . . . ? C23A C23' N24 C24D 1(3) . . . . ? O23 C23' N24 C24A 7(2) . . . . ? C23A C23' N24 C24A -163.3(15) . . . . ? C24D N24 C24A C24' -115.4(18) . . . . ? C23' N24 C24A C24' 52(2) . . . . ? C24D N24 C24A C24B 9(2) . . . . ? C23' N24 C24A C24B 176.5(15) . . . . ? C24B C24A C24' O24 -65(2) . . . . ? N24 C24A C24' O24 52(2) . . . . ? C24B C24A C24' N25 106(2) . . . . ? N24 C24A C24' N25 -136.5(18) . . . . ? C24' C24A C24B C24G 136(2) . . . . ? N24 C24A C24B C24G 15(2) . . . . ? C24A C24B C24G C24D -33(3) . . . . ? C23' N24 C24D C24G 165(2) . . . . ? C24A N24 C24D C24G -29(2) . . . . ? C24B C24G C24D N24 38(3) . . . . ? O24 C24' N25 C25A -6(2) . . . . ? C24A C24' N25 C25A -177.6(16) . . . . ? C24' N25 C25A C25B 62(2) . . . . ? C24' N25 C25A C25' -72(2) . . . . ? C24' N25 C25A C25G 176.7(17) . . . . ? C25B C25A C25' O25 35(3) . . . . ? N25 C25A C25' O25 170.8(15) . . . . ? C25G C25A C25' O25 -76(2) . . . . ? C25B C25A C25' N26 -145(2) . . . . ? N25 C25A C25' N26 -9(2) . . . . ? C25G C25A C25' N26 103.6(18) . . . . ? O25 C25' N26 C26A 4(2) . . . . ? C25A C25' N26 C26A -176.2(11) . . . . ? C25' N26 C26A C26B 155.9(12) . . . . ? C25' N26 C26A C26' -84.4(15) . . . . ? C26B C26A C26' O26 59.4(15) . . . . ? N26 C26A C26' O26 -58.9(15) . . . . ? C26B C26A C26' N27 -117.6(11) . . . . ? N26 C26A C26' N27 124.1(12) . . . . ? C26' C26A C26B C26G 65.3(15) . . . . ? N26 C26A C26B C26G -175.3(11) . . . . ? C26A C26B C26G C26E -169.7(14) . . . . ? C26A C26B C26G C26D 71.3(15) . . . . ? O26 C26' N27 C27A 0.9(16) . . . . ? C26A C26' N27 C27A 178.0(9) . . . . ? C26' N27 C27A C27' -85.5(11) . . . . ? C26' N27 C27A C27B 151.1(9) . . . . ? N27 C27A C27' O27 -61.0(11) . . . . ? C27B C27A C27' O27 59.3(13) . . . . ? N27 C27A C27' N28 119.3(9) . . . . ? C27B C27A C27' N28 -120.5(10) . . . . ? N27 C27A C27B C27G -175.2(8) . . . . ? C27' C27A C27B C27G 64.4(12) . . . . ? C27A C27B C27G C27D -141.8(13) . . . . ? C27A C27B C27G C27I 49.9(16) . . . . ? C27I C27G C27D C27E -6(3) . . . . ? C27B C27G C27D C27E -175.5(15) . . . . ? C27G C27D C27E C27F 2(3) . . . . ? C27D C27E C27F C27H 4(3) . . . . ? C27E C27F C27H C27I -4(3) . . . . ? C27D C27G C27I C27H 6(3) . . . . ? C27B C27G C27I C27H 174.9(17) . . . . ? C27F C27H C27I C27G -1(3) . . . . ? O27 C27' N28 C28A 2.3(14) . . . . ? C27A C27' N28 C28A -178.0(10) . . . . ? C27' N28 C28A C28' -121.3(10) . . . . ? C27' N28 C28A C28B 113.8(10) . . . . ? C28B C28A C28' O28 -55.3(15) . . . . ? N28 C28A C28' O28 179.1(11) . . . . ? C28B C28A C28' O2M 126.6(10) . . . . ? N28 C28A C28' O2M 0.9(13) . . . . ? C28' C28A C28B C28D -64.2(13) . . . . ? N28 C28A C28B C28D 62.8(13) . . . . ? C28' C28A C28B C28G 169.0(10) . . . . ? N28 C28A C28B C28G -64.0(12) . . . . ? O28 C28' O2M C2M -0.6(17) . . . . ? C28A C28' O2M C2M 177.6(10) . . . . ? _diffrn_measured_fraction_theta_max 0.869 _diffrn_reflns_theta_full 71.82 _diffrn_measured_fraction_theta_full 0.869 _refine_diff_density_max 0.406 _refine_diff_density_min -0.151 _refine_diff_density_rms 0.040 data_YDPP8-A _database_code_depnum_ccdc_archive 'CCDC 821280' #TrackingRef 'YDPP8-A.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; t-Butyloxycarbonyl-leucyl-tyrosinyl-valyl-D-prolyl- prolyl-leucyl-phenylalanyl-valyl-methyl ester ; _chemical_name_common Boc-Leu-Tyr-Val-D-Pro-Pro-Leu-Phe-Val-OMe _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H83.50 N8 O13.50' _chemical_formula_weight 1084.81 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 19.086(4) _cell_length_b 26.216(5) _cell_length_c 28.015(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 14018(5) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plates _exptl_crystal_colour 'color less' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.028 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4668 _exptl_absorpt_coefficient_mu 0.074 _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 ; BRUKER AXS SMART APEX CCD with Mo source ; _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7212 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1757 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.55 _diffrn_reflns_theta_max 20.18 _reflns_number_total 7212 _reflns_number_gt 2093 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXD-97 (Schneider and Sheldrick, 2002)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. Diffraction data upto 1.03 A used in the LS refinement. The two molecules in the asymmetric unit were refined as two separate blocks. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+2.0000P] 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 'riding over the heavy atom' _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0061(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -10(10) _refine_ls_number_reflns 7212 _refine_ls_number_parameters 1351 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.2101 _refine_ls_R_factor_gt 0.0989 _refine_ls_wR_factor_ref 0.2713 _refine_ls_wR_factor_gt 0.2064 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 4.965 _refine_ls_shift/su_mean 0.293 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C11 C 0.7985(18) 0.2996(11) -0.0380(16) 0.172(15) Uani 1 1 d . . . C12 C 0.794(2) 0.3368(19) -0.0771(19) 0.32(3) Uani 1 1 d . . . H12A H 0.8355 0.3570 -0.0781 0.474 Uiso 1 1 calc R . . H12B H 0.7538 0.3585 -0.0720 0.474 Uiso 1 1 calc R . . H12C H 0.7882 0.3190 -0.1069 0.474 Uiso 1 1 calc R . . C13 C 0.7357(19) 0.2645(14) -0.0393(14) 0.29(2) Uani 1 1 d . . . H13A H 0.7415 0.2378 -0.0163 0.440 Uiso 1 1 calc R . . H13B H 0.7314 0.2499 -0.0706 0.440 Uiso 1 1 calc R . . H13C H 0.6941 0.2836 -0.0320 0.440 Uiso 1 1 calc R . . C14 C 0.8506(16) 0.2599(12) -0.0514(12) 0.234(16) Uani 1 1 d . . . H14A H 0.8519 0.2340 -0.0272 0.351 Uiso 1 1 calc R . . H14B H 0.8961 0.2752 -0.0544 0.351 Uiso 1 1 calc R . . H14C H 0.8374 0.2448 -0.0814 0.351 Uiso 1 1 calc R . . O1 O 0.8093(10) 0.3226(7) 0.0033(9) 0.168(8) Uani 1 1 d . . . C10' C 0.7720(14) 0.3487(9) 0.0306(9) 0.104(8) Uani 1 1 d . . . O10 O 0.7119(9) 0.3588(7) 0.0091(8) 0.202(10) Uani 1 1 d . . . N11 N 0.7905(9) 0.3664(8) 0.0701(9) 0.119(7) Uani 1 1 d . . . H11 H 0.8294 0.3546 0.0809 0.143 Uiso 1 1 calc R . . C11A C 0.7590(13) 0.4011(9) 0.0985(10) 0.120(8) Uani 1 1 d . . . H11A H 0.7161 0.4134 0.0831 0.143 Uiso 1 1 calc R . . C11' C 0.8048(13) 0.4457(9) 0.1107(7) 0.098(7) Uani 1 1 d . . . O11 O 0.8699(7) 0.4359(5) 0.1191(6) 0.134(6) Uani 1 1 d . . . C11B C 0.7387(19) 0.3661(9) 0.1442(18) 0.21(2) Uani 1 1 d D . . H11B H 0.7050 0.3400 0.1355 0.252 Uiso 1 1 calc R . . H11C H 0.7799 0.3500 0.1576 0.252 Uiso 1 1 calc R . . C11G C 0.7074(17) 0.4032(14) 0.1787(13) 0.20(2) Uani 1 1 d D . . H11G H 0.7321 0.4360 0.1787 0.240 Uiso 1 1 calc R . . C11D C 0.7061(19) 0.3793(17) 0.2267(14) 0.37(3) Uani 1 1 d D . . H11D H 0.6828 0.4016 0.2487 0.550 Uiso 1 1 calc R . . H11E H 0.7532 0.3733 0.2373 0.550 Uiso 1 1 calc R . . H11F H 0.6814 0.3474 0.2250 0.550 Uiso 1 1 calc R . . C11E C 0.6331(18) 0.4090(19) 0.1699(12) 0.30(2) Uani 1 1 d . . . H11H H 0.6119 0.4268 0.1962 0.452 Uiso 1 1 calc R . . H11I H 0.6120 0.3759 0.1667 0.452 Uiso 1 1 calc R . . H11J H 0.6261 0.4280 0.1411 0.452 Uiso 1 1 calc R . . N12 N 0.7802(7) 0.4895(7) 0.1095(7) 0.120(7) Uani 1 1 d . . . H12 H 0.7353 0.4914 0.1076 0.144 Uiso 1 1 calc R . . C12A C 0.8163(8) 0.5369(8) 0.1107(10) 0.098(7) Uani 1 1 d . . . H12D H 0.8647 0.5300 0.1205 0.118 Uiso 1 1 calc R . . C12' C 0.7825(15) 0.5725(8) 0.1495(8) 0.099(7) Uani 1 1 d . . . O12 O 0.7195(7) 0.5767(5) 0.1525(6) 0.120(6) Uani 1 1 d . . . C12B C 0.8188(9) 0.5656(7) 0.0674(10) 0.121(9) Uani 1 1 d . . . H12E H 0.8357 0.5997 0.0742 0.145 Uiso 1 1 calc R . . H12F H 0.7719 0.5685 0.0544 0.145 Uiso 1 1 calc R . . C12G C 0.8671(9) 0.5402(7) 0.0303(5) 0.091(7) Uani 1 1 d G . . C12D C 0.9349(11) 0.5593(5) 0.0272(6) 0.119(9) Uani 1 1 d G . . H12G H 0.9492 0.5853 0.0476 0.143 Uiso 1 1 calc R . . C12E C 0.9812(7) 0.5396(7) -0.0063(7) 0.148(10) Uani 1 1 d G . . H12H H 1.0266 0.5524 -0.0084 0.178 Uiso 1 1 calc R . . C12F C 0.9598(9) 0.5007(7) -0.0368(6) 0.160(11) Uani 1 1 d G . . C12H C 0.8920(11) 0.4816(6) -0.0337(6) 0.157(11) Uani 1 1 d G . . H12I H 0.8777 0.4556 -0.0541 0.188 Uiso 1 1 calc R . . C12I C 0.8457(7) 0.5013(7) -0.0002(7) 0.121(9) Uani 1 1 d G . . H12J H 0.8003 0.4885 0.0019 0.146 Uiso 1 1 calc R . . O1T O 1.0111(11) 0.4793(14) -0.0722(9) 0.258(13) Uani 1 1 d . . . H1T H 1.0014 0.4896 -0.0990 0.387 Uiso 1 1 calc R . . N13 N 0.8289(7) 0.6027(7) 0.1743(7) 0.103(5) Uani 1 1 d . . . H13 H 0.8725 0.5943 0.1746 0.124 Uiso 1 1 calc R . . C13A C 0.8082(15) 0.6469(12) 0.1994(9) 0.119(12) Uani 1 1 d . . . H13D H 0.7573 0.6517 0.1979 0.142 Uiso 1 1 calc R . . C13' C 0.8464(13) 0.6891(9) 0.1728(9) 0.090(7) Uani 1 1 d . . . O13 O 0.9112(8) 0.6968(6) 0.1800(7) 0.164(8) Uani 1 1 d . . . C13B C 0.8298(12) 0.6495(11) 0.2414(17) 0.163(14) Uani 1 1 d D . . H13E H 0.8797 0.6555 0.2357 0.196 Uiso 1 1 calc R . . C13G C 0.834(2) 0.6081(16) 0.2766(9) 0.32(3) Uani 1 1 d D . . H13F H 0.8510 0.6215 0.3064 0.475 Uiso 1 1 calc R . . H13G H 0.8659 0.5824 0.2653 0.475 Uiso 1 1 calc R . . H13H H 0.7886 0.5934 0.2812 0.475 Uiso 1 1 calc R . . C13D C 0.8160(14) 0.6885(11) 0.2754(9) 0.169(11) Uani 1 1 d . . . H13I H 0.8106 0.7205 0.2592 0.253 Uiso 1 1 calc R . . H13J H 0.8544 0.6907 0.2974 0.253 Uiso 1 1 calc R . . H13K H 0.7738 0.6806 0.2925 0.253 Uiso 1 1 calc R . . N14 N 0.8124(11) 0.7138(8) 0.1428(10) 0.126(8) Uani 1 1 d . . . C14A C 0.8465(13) 0.7521(9) 0.1125(11) 0.152(10) Uani 1 1 d . . . H14D H 0.8681 0.7789 0.1320 0.183 Uiso 1 1 calc R . . C14' C 0.9071(12) 0.7174(11) 0.0855(12) 0.142(11) Uani 1 1 d . . . O14 O 0.8869(7) 0.6814(6) 0.0660(7) 0.140(7) Uani 1 1 d . . . C14B C 0.7914(11) 0.7750(9) 0.0776(13) 0.229(19) Uani 1 1 d . . . H14E H 0.7949 0.8119 0.0767 0.275 Uiso 1 1 calc R . . H14F H 0.7981 0.7618 0.0456 0.275 Uiso 1 1 calc R . . C14G C 0.7251(12) 0.7595(11) 0.0964(9) 0.174(10) Uani 1 1 d . . . H14G H 0.6920 0.7538 0.0707 0.209 Uiso 1 1 calc R . . H14H H 0.7064 0.7855 0.1174 0.209 Uiso 1 1 calc R . . C14D C 0.7380(10) 0.7079(10) 0.1252(11) 0.184(12) Uani 1 1 d . . . H14I H 0.7335 0.6783 0.1045 0.220 Uiso 1 1 calc R . . H14J H 0.7055 0.7046 0.1516 0.220 Uiso 1 1 calc R . . N15 N 0.9723(8) 0.7409(7) 0.0831(7) 0.110(6) Uani 1 1 d . . . C15A C 1.0252(10) 0.7126(8) 0.0584(9) 0.124(9) Uani 1 1 d . . . H15A H 1.0090 0.6998 0.0274 0.148 Uiso 1 1 calc R . . C15' C 1.0532(11) 0.6703(8) 0.0904(13) 0.090(9) Uani 1 1 d . . . O15 O 1.0968(7) 0.6438(6) 0.0646(6) 0.128(5) Uani 1 1 d . . . C15B C 1.0795(8) 0.7579(8) 0.0532(8) 0.093(7) Uani 1 1 d . . . H15B H 1.1270 0.7450 0.0518 0.112 Uiso 1 1 calc R . . H15C H 1.0702 0.7776 0.0246 0.112 Uiso 1 1 calc R . . C15G C 1.0697(12) 0.7887(9) 0.0950(10) 0.123(8) Uani 1 1 d . . . H15D H 1.0950 0.7745 0.1219 0.148 Uiso 1 1 calc R . . H15E H 1.0860 0.8232 0.0895 0.148 Uiso 1 1 calc R . . C15D C 0.9953(11) 0.7882(7) 0.1040(8) 0.097(6) Uani 1 1 d . . . H15F H 0.9726 0.8171 0.0889 0.116 Uiso 1 1 calc R . . H15G H 0.9857 0.7890 0.1380 0.116 Uiso 1 1 calc R . . N16 N 1.0384(9) 0.6604(8) 0.1303(10) 0.097(8) Uani 1 1 d . . . H16 H 1.0064 0.6780 0.1443 0.116 Uiso 1 1 calc R . . C16A C 1.0703(11) 0.6225(8) 0.1546(9) 0.084(6) Uani 1 1 d . . . H16A H 1.1194 0.6193 0.1447 0.101 Uiso 1 1 calc R . . C16' C 1.0318(11) 0.5719(7) 0.1480(7) 0.077(5) Uani 1 1 d . . . O16 O 0.9692(6) 0.5668(5) 0.1594(5) 0.116(5) Uani 1 1 d . . . C16B C 1.0661(10) 0.6392(9) 0.2001(14) 0.113(8) Uani 1 1 d . . . H16B H 1.0164 0.6428 0.2066 0.136 Uiso 1 1 calc R . . H16C H 1.0849 0.6736 0.1996 0.136 Uiso 1 1 calc R . . C16G C 1.094(2) 0.6173(16) 0.2401(11) 0.210(19) Uani 1 1 d . . . H16G H 1.0709 0.5838 0.2407 0.252 Uiso 1 1 calc R . . C16D C 1.0937(17) 0.6325(14) 0.2913(13) 0.243(18) Uani 1 1 d . . . H16D H 1.1186 0.6075 0.3097 0.364 Uiso 1 1 calc R . . H16E H 1.0463 0.6349 0.3026 0.364 Uiso 1 1 calc R . . H16F H 1.1163 0.6651 0.2947 0.364 Uiso 1 1 calc R . . C16E C 1.1743(10) 0.6033(9) 0.2314(13) 0.202(14) Uani 1 1 d . . . H16H H 1.1941 0.5901 0.2604 0.303 Uiso 1 1 calc R . . H16I H 1.1993 0.6333 0.2218 0.303 Uiso 1 1 calc R . . H16J H 1.1777 0.5779 0.2067 0.303 Uiso 1 1 calc R . . N17 N 1.0709(7) 0.5343(6) 0.1322(6) 0.093(5) Uani 1 1 d . . . H17 H 1.1130 0.5412 0.1234 0.111 Uiso 1 1 calc R . . C17A C 1.0478(8) 0.4834(7) 0.1287(8) 0.064(5) Uani 1 1 d . . . H17A H 0.9998 0.4828 0.1162 0.077 Uiso 1 1 calc R . . C17' C 1.0499(12) 0.4575(10) 0.1738(13) 0.112(8) Uani 1 1 d . . . O17 O 1.0912(10) 0.4582(8) 0.2001(7) 0.201(11) Uani 1 1 d . . . C17B C 1.0939(11) 0.4584(9) 0.0952(9) 0.118(7) Uani 1 1 d . . . H17B H 1.1402 0.4578 0.1096 0.141 Uiso 1 1 calc R . . H17C H 1.0971 0.4802 0.0673 0.141 Uiso 1 1 calc R . . C17G C 1.0790(13) 0.4059(8) 0.0778(10) 0.173(12) Uani 1 1 d G . . C17D C 1.1142(10) 0.3655(13) 0.0993(10) 0.37(4) Uani 1 1 d G . . H17D H 1.1548 0.3716 0.1168 0.446 Uiso 1 1 calc R . . C17E C 1.0886(13) 0.3161(10) 0.0949(10) 0.32(3) Uani 1 1 d G . . H17E H 1.1121 0.2891 0.1093 0.383 Uiso 1 1 calc R . . C17F C 1.0279(15) 0.3070(8) 0.0688(9) 0.222(13) Uani 1 1 d G . . H17F H 1.0108 0.2740 0.0658 0.266 Uiso 1 1 calc R . . C17H C 0.9927(12) 0.3473(12) 0.0473(7) 0.28(2) Uani 1 1 d G . . H17H H 0.9521 0.3413 0.0299 0.334 Uiso 1 1 calc R . . C17I C 1.0183(13) 0.3968(9) 0.0518(8) 0.219(18) Uani 1 1 d G . . H17I H 0.9947 0.4237 0.0374 0.263 Uiso 1 1 calc R . . N18 N 0.9879(10) 0.4247(7) 0.1781(8) 0.135(7) Uani 1 1 d . . . H18 H 0.9601 0.4197 0.1544 0.162 Uiso 1 1 calc R . . C18A C 0.9751(15) 0.4003(14) 0.2255(11) 0.161(10) Uani 1 1 d . . . H18A H 1.0083 0.4149 0.2484 0.193 Uiso 1 1 calc R . . C18' C 0.9857(18) 0.3436(15) 0.2246(12) 0.196(14) Uani 1 1 d D . . O18 O 1.0343(19) 0.3329(13) 0.2591(17) 0.36(2) Uani 1 1 d D . . C18B C 0.8968(14) 0.4110(17) 0.2449(12) 0.197(15) Uani 1 1 d . . . H18B H 0.8655 0.3951 0.2216 0.236 Uiso 1 1 calc R . . C18G C 0.875(2) 0.4710(14) 0.2458(16) 0.33(3) Uani 1 1 d . . . H18C H 0.8868 0.4864 0.2158 0.494 Uiso 1 1 calc R . . H18D H 0.8996 0.4880 0.2711 0.494 Uiso 1 1 calc R . . H18E H 0.8254 0.4739 0.2510 0.494 Uiso 1 1 calc R . . C18D C 0.8847(16) 0.3836(12) 0.2899(11) 0.206(15) Uani 1 1 d . . . H18F H 0.8358 0.3851 0.2978 0.309 Uiso 1 1 calc R . . H18G H 0.9116 0.3992 0.3149 0.309 Uiso 1 1 calc R . . H18H H 0.8987 0.3487 0.2863 0.309 Uiso 1 1 calc R . . C1M C 1.0233(16) 0.2778(13) 0.1723(13) 0.305(17) Uani 1 1 d D . . H1M1 H 1.0163 0.2685 0.1394 0.458 Uiso 1 1 calc R . . H1M2 H 1.0121 0.2493 0.1923 0.458 Uiso 1 1 calc R . . H1M3 H 1.0713 0.2874 0.1771 0.458 Uiso 1 1 calc R . . O1M O 0.9777(18) 0.3209(10) 0.1843(12) 0.317(18) Uani 1 1 d D . . C21 C 0.568(3) 0.7705(11) 0.2752(15) 0.25(2) Uani 1 1 d . . . C22 C 0.4846(19) 0.7946(17) 0.2811(19) 0.45(4) Uani 1 1 d . . . H22A H 0.4703 0.8100 0.2516 0.678 Uiso 1 1 calc R . . H22B H 0.4839 0.8197 0.3061 0.678 Uiso 1 1 calc R . . H22C H 0.4529 0.7674 0.2890 0.678 Uiso 1 1 calc R . . C23 C 0.594(2) 0.748(2) 0.3172(14) 0.32(3) Uani 1 1 d . . . H23A H 0.5563 0.7426 0.3392 0.483 Uiso 1 1 calc R . . H23B H 0.6285 0.7700 0.3315 0.483 Uiso 1 1 calc R . . H23C H 0.6155 0.7157 0.3097 0.483 Uiso 1 1 calc R . . C24 C 0.602(2) 0.7909(11) 0.2265(14) 0.269(18) Uani 1 1 d . . . H24A H 0.5662 0.8051 0.2067 0.404 Uiso 1 1 calc R . . H24B H 0.6245 0.7632 0.2101 0.404 Uiso 1 1 calc R . . H24C H 0.6364 0.8167 0.2336 0.404 Uiso 1 1 calc R . . O2 O 0.5330(8) 0.7222(8) 0.2455(7) 0.177(7) Uani 1 1 d . . . C20' C 0.5700(17) 0.6795(13) 0.2324(10) 0.134(10) Uani 1 1 d . . . O20 O 0.6356(9) 0.6825(7) 0.2264(7) 0.172(8) Uani 1 1 d . . . N21 N 0.5362(9) 0.6394(8) 0.2218(6) 0.119(7) Uani 1 1 d . . . H21 H 0.4914 0.6417 0.2244 0.143 Uiso 1 1 calc R . . C21A C 0.5645(12) 0.5857(10) 0.2044(9) 0.111(8) Uani 1 1 d U . . H21A H 0.6148 0.5899 0.1983 0.133 Uiso 1 1 calc R . . C21' C 0.5341(14) 0.5792(8) 0.1621(6) 0.099(7) Uani 1 1 d U . . O21 O 0.4694(6) 0.5846(6) 0.1529(6) 0.138(6) Uani 1 1 d . . . C21B C 0.5579(15) 0.5474(15) 0.2370(12) 0.210(17) Uani 1 1 d . . . H21B H 0.5654 0.5155 0.2202 0.252 Uiso 1 1 calc R . . H21C H 0.5097 0.5474 0.2479 0.252 Uiso 1 1 calc R . . C21G C 0.601(3) 0.5468(17) 0.2777(11) 0.36(3) Uani 1 1 d . . . H21G H 0.6491 0.5393 0.2679 0.433 Uiso 1 1 calc R . . C21D C 0.5651(18) 0.4916(12) 0.3075(11) 0.266(15) Uani 1 1 d . . . H21D H 0.5655 0.4631 0.2861 0.399 Uiso 1 1 calc R . . H21E H 0.5179 0.4987 0.3173 0.399 Uiso 1 1 calc R . . H21F H 0.5930 0.4839 0.3351 0.399 Uiso 1 1 calc R . . C21E C 0.6024(13) 0.5838(12) 0.3164(10) 0.232(13) Uani 1 1 d . . . H21H H 0.6385 0.5748 0.3387 0.348 Uiso 1 1 calc R . . H21I H 0.5579 0.5840 0.3324 0.348 Uiso 1 1 calc R . . H21J H 0.6117 0.6172 0.3037 0.348 Uiso 1 1 calc R . . N22 N 0.5724(7) 0.5616(5) 0.1248(6) 0.087(5) Uani 1 1 d . . . H22 H 0.6164 0.5588 0.1309 0.105 Uiso 1 1 calc R . . C22A C 0.5547(7) 0.5476(6) 0.0803(7) 0.075(6) Uani 1 1 d U . . H22D H 0.5035 0.5446 0.0808 0.090 Uiso 1 1 calc R . . C22' C 0.5804(13) 0.4980(6) 0.0595(7) 0.088(6) Uani 1 1 d U . . O22 O 0.6409(6) 0.4868(4) 0.0675(5) 0.118(5) Uani 1 1 d . . . C22B C 0.5717(8) 0.5935(6) 0.0400(7) 0.095(6) Uani 1 1 d . . . H22E H 0.6218 0.5995 0.0390 0.114 Uiso 1 1 calc R . . H22F H 0.5572 0.5818 0.0086 0.114 Uiso 1 1 calc R . . C22G C 0.5385(9) 0.6384(5) 0.0498(7) 0.096(7) Uani 1 1 d G . . C22D C 0.4777(10) 0.6516(7) 0.0254(5) 0.130(9) Uani 1 1 d G . . H22G H 0.4584 0.6291 0.0033 0.155 Uiso 1 1 calc R . . C22E C 0.4456(6) 0.6983(8) 0.0341(7) 0.156(12) Uani 1 1 d G . . H22H H 0.4049 0.7071 0.0178 0.188 Uiso 1 1 calc R . . C22F C 0.4743(10) 0.7318(5) 0.0672(7) 0.154(12) Uani 1 1 d G . . C22H C 0.5352(11) 0.7187(7) 0.0916(5) 0.185(13) Uani 1 1 d G . . H22I H 0.5544 0.7411 0.1137 0.222 Uiso 1 1 calc R . . C22I C 0.5672(6) 0.6720(8) 0.0829(6) 0.117(8) Uani 1 1 d G . . H22J H 0.6079 0.6632 0.0992 0.141 Uiso 1 1 calc R . . O2T O 0.438(2) 0.7814(9) 0.0683(14) 0.41(3) Uani 1 1 d . . . H2T H 0.4227 0.7867 0.0953 0.619 Uiso 1 1 calc R . . N23 N 0.5339(9) 0.4721(6) 0.0391(7) 0.111(6) Uani 1 1 d . . . H23 H 0.4911 0.4810 0.0442 0.133 Uiso 1 1 calc R . . C23A C 0.5454(12) 0.4267(12) 0.0065(14) 0.146(14) Uani 1 1 d . . . H23D H 0.5950 0.4183 0.0108 0.176 Uiso 1 1 calc R . . C23' C 0.5409(15) 0.4413(11) -0.0390(17) 0.143(13) Uani 1 1 d . . . O23 O 0.4804(8) 0.4445(5) -0.0653(7) 0.139(6) Uani 1 1 d . . . C23B C 0.5059(13) 0.3761(11) 0.0197(12) 0.142(10) Uani 1 1 d . . . H23E H 0.4562 0.3831 0.0137 0.170 Uiso 1 1 calc R . . C23G C 0.5117(13) 0.3710(11) 0.0705(14) 0.199(14) Uani 1 1 d . . . H23F H 0.4882 0.3990 0.0858 0.298 Uiso 1 1 calc R . . H23G H 0.5603 0.3711 0.0795 0.298 Uiso 1 1 calc R . . H23H H 0.4906 0.3395 0.0804 0.298 Uiso 1 1 calc R . . C23D C 0.5265(14) 0.3399(11) -0.0171(14) 0.233(18) Uani 1 1 d . . . H23I H 0.5140 0.3532 -0.0479 0.349 Uiso 1 1 calc R . . H23J H 0.5028 0.3081 -0.0120 0.349 Uiso 1 1 calc R . . H23K H 0.5762 0.3346 -0.0157 0.349 Uiso 1 1 calc R . . N24 N 0.5916(11) 0.4701(10) -0.0673(9) 0.136(8) Uani 1 1 d . . . C24A C 0.5796(13) 0.4921(11) -0.1102(13) 0.141(10) Uani 1 1 d . . . H24D H 0.5617 0.4662 -0.1322 0.169 Uiso 1 1 calc R . . C24' C 0.5252(14) 0.5371(10) -0.1072(11) 0.116(8) Uani 1 1 d . . . O24 O 0.5369(8) 0.5686(7) -0.0795(6) 0.138(6) Uani 1 1 d . . . C24B C 0.6552(9) 0.5156(12) -0.1321(11) 0.194(13) Uani 1 1 d . . . H24E H 0.6652 0.5044 -0.1644 0.233 Uiso 1 1 calc R . . H24F H 0.6588 0.5524 -0.1296 0.233 Uiso 1 1 calc R . . C24G C 0.6989(15) 0.4865(16) -0.0931(10) 0.244(19) Uani 1 1 d . . . H24G H 0.7134 0.4541 -0.1067 0.293 Uiso 1 1 calc R . . H24H H 0.7411 0.5061 -0.0872 0.293 Uiso 1 1 calc R . . C24D C 0.6664(11) 0.4756(11) -0.0465(10) 0.158(10) Uani 1 1 d . . . H24I H 0.6705 0.5038 -0.0242 0.189 Uiso 1 1 calc R . . H24J H 0.6836 0.4444 -0.0321 0.189 Uiso 1 1 calc R . . N25 N 0.4706(12) 0.5340(8) -0.1329(7) 0.117(7) Uani 1 1 d . . . C25A C 0.4186(14) 0.5729(9) -0.1283(11) 0.121(9) Uani 1 1 d . . . H25A H 0.4398 0.6069 -0.1306 0.145 Uiso 1 1 calc R . . C25' C 0.3688(15) 0.5711(13) -0.0901(9) 0.116(8) Uani 1 1 d . . . O25 O 0.3316(9) 0.6038(7) -0.0779(8) 0.185(10) Uani 1 1 d . . . C25B C 0.3757(13) 0.5604(12) -0.1735(12) 0.155(10) Uani 1 1 d . . . H25B H 0.3279 0.5722 -0.1694 0.186 Uiso 1 1 calc R . . H25C H 0.3956 0.5783 -0.2007 0.186 Uiso 1 1 calc R . . C25G C 0.3756(12) 0.5091(12) -0.1825(10) 0.155(10) Uani 1 1 d . . . H25D H 0.3619 0.5021 -0.2152 0.186 Uiso 1 1 calc R . . H25E H 0.3438 0.4914 -0.1611 0.186 Uiso 1 1 calc R . . C25D C 0.4490(12) 0.4934(12) -0.1738(11) 0.184(12) Uani 1 1 d . . . H25F H 0.4777 0.4972 -0.2022 0.221 Uiso 1 1 calc R . . H25G H 0.4520 0.4586 -0.1623 0.221 Uiso 1 1 calc R . . N26 N 0.3667(9) 0.5246(8) -0.0667(9) 0.119(6) Uani 1 1 d . . . H26 H 0.3961 0.5010 -0.0739 0.143 Uiso 1 1 calc R . . C26A C 0.3179(14) 0.5166(9) -0.0323(9) 0.109(7) Uani 1 1 d U . . C26' C 0.3404(11) 0.5323(9) 0.0133(12) 0.116(9) Uani 1 1 d . . . O26 O 0.3971(8) 0.5235(5) 0.0385(5) 0.126(5) Uani 1 1 d . . . C26B C 0.3096(10) 0.4532(10) -0.0235(12) 0.188(14) Uani 1 1 d U . . H26A H 0.3054 0.4387 -0.0552 0.225 Uiso 1 1 calc R . . H26B H 0.3548 0.4422 -0.0115 0.225 Uiso 1 1 calc R . . C26G C 0.2650(17) 0.430(2) 0.002(2) 0.36(3) Uani 1 1 d . . . H26G H 0.2555 0.4517 0.0292 0.437 Uiso 1 1 calc R . . C26D C 0.272(2) 0.3722(12) 0.022(2) 0.40(4) Uani 1 1 d . . . H26C H 0.2281 0.3610 0.0344 0.598 Uiso 1 1 calc R . . H26D H 0.3067 0.3716 0.0471 0.598 Uiso 1 1 calc R . . H26E H 0.2869 0.3498 -0.0032 0.598 Uiso 1 1 calc R . . C26E C 0.1893(18) 0.4385(14) -0.0404(16) 0.30(2) Uani 1 1 d . . . H26F H 0.1503 0.4185 -0.0296 0.454 Uiso 1 1 calc R . . H26H H 0.2027 0.4276 -0.0718 0.454 Uiso 1 1 calc R . . H26I H 0.1762 0.4738 -0.0413 0.454 Uiso 1 1 calc R . . N27 N 0.3018(7) 0.5680(7) 0.0371(6) 0.089(5) Uani 1 1 d . . . H27 H 0.2635 0.5764 0.0230 0.106 Uiso 1 1 calc R . . C27A C 0.3139(8) 0.5949(8) 0.0826(9) 0.097(7) Uani 1 1 d . . . H27A H 0.3645 0.5993 0.0870 0.117 Uiso 1 1 calc R . . C27' C 0.2841(13) 0.5588(7) 0.1253(11) 0.124(9) Uani 1 1 d . . . O27 O 0.2209(6) 0.5487(5) 0.1215(6) 0.126(5) Uani 1 1 d . . . C27B C 0.2800(9) 0.6449(7) 0.0857(7) 0.103(6) Uani 1 1 d . . . H27B H 0.2299 0.6390 0.0833 0.123 Uiso 1 1 calc R . . H27C H 0.2935 0.6638 0.0574 0.123 Uiso 1 1 calc R . . C27G C 0.2904(10) 0.6785(6) 0.1257(5) 0.089(6) Uani 1 1 d G . . C27D C 0.3555(8) 0.6810(6) 0.1477(7) 0.135(8) Uani 1 1 d G . . H27D H 0.3931 0.6627 0.1353 0.162 Uiso 1 1 calc R . . C27E C 0.3646(8) 0.7109(8) 0.1882(7) 0.158(11) Uani 1 1 d G . . H27E H 0.4082 0.7125 0.2030 0.189 Uiso 1 1 calc R . . C27F C 0.3085(13) 0.7382(7) 0.2068(6) 0.211(15) Uani 1 1 d G . . H27F H 0.3146 0.7582 0.2339 0.253 Uiso 1 1 calc R . . C27H C 0.2433(10) 0.7358(7) 0.1848(8) 0.178(12) Uani 1 1 d G . . H27H H 0.2058 0.7541 0.1972 0.214 Uiso 1 1 calc R . . C27I C 0.2343(7) 0.7059(8) 0.1442(8) 0.171(12) Uani 1 1 d G . . H27I H 0.1906 0.7043 0.1295 0.206 Uiso 1 1 calc R . . N28 N 0.3258(8) 0.5415(8) 0.1618(8) 0.138(8) Uani 1 1 d . . . H28 H 0.3696 0.5486 0.1590 0.165 Uiso 1 1 calc R . . C28A C 0.3074(13) 0.5131(12) 0.2041(14) 0.134(11) Uani 1 1 d . . . H28A H 0.2564 0.5142 0.2076 0.161 Uiso 1 1 calc R . . C28' C 0.3374(15) 0.5355(15) 0.2452(9) 0.127(12) Uani 1 1 d D . . O28 O 0.3617(12) 0.5734(9) 0.2476(11) 0.224(14) Uani 1 1 d D . . C28B C 0.327(2) 0.461(2) 0.1872(15) 0.27(3) Uani 1 1 d . . . H28B H 0.3155 0.4381 0.2140 0.325 Uiso 1 1 calc R . . C28G C 0.316(2) 0.4281(13) 0.1430(15) 0.28(2) Uani 1 1 d . . . H28C H 0.3393 0.3959 0.1469 0.423 Uiso 1 1 calc R . . H28D H 0.3350 0.4453 0.1156 0.423 Uiso 1 1 calc R . . H28E H 0.2668 0.4224 0.1384 0.423 Uiso 1 1 calc R . . C28D C 0.4112(17) 0.4514(12) 0.1784(12) 0.224(14) Uani 1 1 d . . . H28F H 0.4373 0.4671 0.2038 0.336 Uiso 1 1 calc R . . H28G H 0.4247 0.4663 0.1485 0.336 Uiso 1 1 calc R . . H28H H 0.4208 0.4155 0.1779 0.336 Uiso 1 1 calc R . . O2M O 0.3066(12) 0.4928(11) 0.2704(11) 0.220(11) Uani 1 1 d D . . C2M C 0.323(2) 0.510(2) 0.3176(17) 0.34(3) Uani 1 1 d D . . H2M1 H 0.3037 0.4875 0.3408 0.511 Uiso 1 1 calc R . . H2M2 H 0.3045 0.5440 0.3222 0.511 Uiso 1 1 calc R . . H2M3 H 0.3734 0.5115 0.3214 0.511 Uiso 1 1 calc R . . O1W O 1.1032(17) 0.5728(14) -0.0961(8) 0.345(16) Uani 1 1 d . . . O2W O 1.1617(6) 0.5940(6) -0.0069(6) 0.187(8) Uani 1 1 d . . . O3W O 0.3055(15) 0.8529(9) 0.0869(10) 0.385(12) Uani 1 1 d . . . 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 C11 0.15(3) 0.09(2) 0.27(4) -0.02(3) 0.12(3) 0.06(2) C12 0.25(5) 0.29(5) 0.40(8) -0.24(5) 0.06(6) -0.05(4) C13 0.23(4) 0.31(4) 0.34(5) -0.08(4) -0.01(3) -0.18(4) C14 0.19(3) 0.20(3) 0.31(4) -0.13(3) -0.01(3) 0.00(3) O1 0.139(14) 0.133(15) 0.23(2) -0.110(15) -0.039(16) 0.027(12) C10' 0.12(2) 0.075(15) 0.115(18) -0.086(14) 0.018(18) 0.005(15) O10 0.091(12) 0.217(18) 0.30(3) -0.106(17) -0.063(15) 0.071(13) N11 0.080(13) 0.090(15) 0.19(2) -0.061(15) -0.034(14) -0.007(11) C11A 0.111(19) 0.062(15) 0.19(2) -0.045(19) -0.030(18) 0.005(15) C11' 0.11(2) 0.068(16) 0.117(17) -0.005(14) -0.013(14) -0.062(16) O11 0.062(9) 0.083(9) 0.258(18) -0.013(10) -0.023(11) 0.018(8) C11B 0.18(3) 0.044(16) 0.40(7) -0.04(3) -0.11(4) -0.016(19) C11G 0.18(4) 0.19(4) 0.23(4) 0.12(3) -0.10(3) -0.11(3) C11D 0.20(4) 0.27(5) 0.63(10) 0.09(7) 0.14(5) 0.09(3) C11E 0.13(3) 0.57(8) 0.20(3) 0.08(4) -0.07(3) 0.03(4) N12 0.057(10) 0.058(11) 0.25(2) 0.067(13) -0.008(11) 0.015(11) C12A 0.026(10) 0.053(14) 0.22(3) -0.013(18) -0.011(14) -0.014(11) C12' 0.11(2) 0.056(14) 0.14(2) -0.010(13) 0.048(18) -0.023(16) O12 0.032(7) 0.100(10) 0.226(17) -0.036(10) 0.032(9) 0.013(7) C12B 0.045(11) 0.057(14) 0.26(3) 0.086(18) 0.014(16) -0.017(10) C12G 0.089(19) 0.108(18) 0.077(15) 0.024(14) -0.029(15) -0.016(16) C12D 0.12(2) 0.115(17) 0.121(19) -0.018(14) 0.081(17) -0.026(17) C12E 0.086(19) 0.19(3) 0.17(3) 0.05(2) -0.04(2) -0.04(2) C12F 0.19(3) 0.14(2) 0.15(3) 0.00(2) -0.05(2) -0.05(2) C12H 0.069(15) 0.124(19) 0.28(3) -0.04(2) -0.04(2) -0.047(16) C12I 0.038(13) 0.17(2) 0.16(2) 0.02(2) 0.043(15) 0.007(15) O1T 0.150(17) 0.38(4) 0.24(2) -0.11(3) 0.058(18) 0.039(19) N13 0.042(10) 0.072(11) 0.194(17) -0.030(13) -0.021(11) 0.001(9) C13A 0.13(2) 0.14(3) 0.083(18) -0.055(19) 0.002(17) -0.05(2) C13' 0.049(15) 0.055(15) 0.17(2) 0.007(14) -0.005(16) -0.010(13) O13 0.066(11) 0.142(15) 0.28(2) -0.062(14) 0.007(13) -0.012(10) C13B 0.049(16) 0.15(3) 0.29(5) -0.08(4) 0.05(2) 0.022(16) C13G 0.59(8) 0.29(5) 0.071(19) -0.06(2) -0.04(3) 0.17(5) C13D 0.16(2) 0.21(3) 0.14(2) -0.08(2) 0.02(2) 0.01(2) N14 0.093(18) 0.066(14) 0.22(3) -0.003(15) 0.038(17) 0.044(13) C14A 0.12(2) 0.064(15) 0.27(3) 0.044(19) 0.05(2) 0.033(16) C14' 0.051(17) 0.10(2) 0.28(4) 0.01(2) -0.007(18) 0.006(17) O14 0.058(10) 0.067(10) 0.29(2) 0.021(12) -0.024(11) 0.005(8) C14B 0.040(14) 0.14(2) 0.51(6) 0.14(3) 0.02(2) 0.039(14) C14G 0.077(18) 0.20(3) 0.25(3) 0.10(2) 0.035(17) 0.039(17) C14D 0.027(13) 0.17(2) 0.36(4) 0.04(2) -0.035(18) -0.016(13) N15 0.027(10) 0.078(12) 0.226(19) 0.028(13) -0.002(11) -0.008(10) C15A 0.035(12) 0.082(16) 0.25(3) 0.002(18) 0.015(16) 0.017(13) C15' 0.036(14) 0.033(12) 0.20(3) 0.021(17) -0.009(17) 0.009(11) O15 0.051(8) 0.105(11) 0.229(16) -0.003(11) -0.003(10) 0.021(8) C15B 0.019(9) 0.098(16) 0.16(2) 0.023(15) 0.016(12) 0.013(10) C15G 0.069(19) 0.119(19) 0.18(3) 0.033(18) -0.013(18) 0.034(15) C15D 0.072(16) 0.051(13) 0.169(19) 0.022(13) 0.003(14) 0.009(12) N16 0.036(11) 0.068(15) 0.19(2) 0.012(15) 0.031(15) -0.028(10) C16A 0.096(16) 0.085(16) 0.071(16) 0.015(13) -0.024(14) -0.037(14) C16' 0.065(14) 0.057(14) 0.108(16) 0.005(11) -0.038(13) 0.002(13) O16 0.033(7) 0.083(9) 0.232(16) -0.028(9) 0.031(9) -0.002(7) C16B 0.045(12) 0.12(2) 0.18(3) 0.05(2) 0.018(18) -0.012(12) C16G 0.26(5) 0.31(5) 0.062(18) -0.04(3) 0.11(3) -0.04(3) C16D 0.18(3) 0.29(4) 0.25(4) 0.15(4) -0.04(3) 0.00(3) C16E 0.040(13) 0.17(2) 0.39(5) 0.05(3) 0.03(2) 0.020(14) N17 0.044(8) 0.055(11) 0.179(16) -0.029(10) 0.057(10) 0.013(9) C17A 0.026(10) 0.061(14) 0.106(16) -0.005(12) 0.019(11) 0.007(9) C17' 0.052(16) 0.12(2) 0.16(3) -0.01(2) -0.008(18) -0.016(15) O17 0.138(15) 0.22(2) 0.24(2) 0.147(17) -0.132(15) -0.085(15) C17B 0.083(15) 0.111(18) 0.16(2) 0.003(17) -0.028(16) -0.022(15) C17G 0.048(16) 0.17(3) 0.30(3) -0.06(3) 0.00(2) 0.024(19) C17D 0.16(4) 0.14(3) 0.82(12) -0.14(6) -0.08(5) 0.10(3) C17E 0.09(2) 0.21(5) 0.66(8) -0.07(5) 0.03(4) 0.05(3) C17F 0.23(4) 0.19(3) 0.25(3) -0.08(3) 0.03(3) 0.02(3) C17H 0.32(5) 0.19(4) 0.33(5) 0.15(4) -0.10(4) -0.06(4) C17I 0.15(3) 0.14(3) 0.37(5) -0.04(3) 0.12(4) 0.00(2) N18 0.115(16) 0.121(15) 0.17(2) 0.095(15) -0.010(15) 0.006(13) C18A 0.11(2) 0.19(3) 0.19(3) 0.07(2) -0.03(2) 0.01(2) C18' 0.21(3) 0.25(4) 0.12(2) -0.01(3) 0.02(2) 0.10(3) O18 0.32(3) 0.27(4) 0.48(5) 0.08(4) -0.09(4) 0.01(3) C18B 0.08(2) 0.36(5) 0.15(3) 0.02(3) -0.04(2) -0.08(3) C18G 0.42(6) 0.16(3) 0.42(7) -0.05(4) 0.02(5) 0.11(4) C18D 0.20(3) 0.26(4) 0.15(3) 0.05(3) -0.02(2) -0.09(3) C1M 0.19(3) 0.19(3) 0.54(5) -0.10(3) -0.21(3) 0.04(2) O1M 0.47(5) 0.122(19) 0.36(4) 0.02(2) -0.07(4) 0.11(3) C21 0.42(7) 0.08(2) 0.24(4) 0.00(2) 0.10(4) -0.16(3) C22 0.21(4) 0.44(7) 0.71(9) -0.37(7) -0.10(5) 0.26(5) C23 0.20(3) 0.56(8) 0.21(4) -0.15(5) -0.10(3) 0.12(4) C24 0.36(5) 0.10(2) 0.35(5) -0.03(3) -0.03(5) -0.02(3) O2 0.100(12) 0.173(19) 0.26(2) -0.011(16) -0.022(13) 0.019(13) C20' 0.10(2) 0.14(3) 0.17(2) -0.02(2) -0.01(2) 0.06(2) O20 0.088(11) 0.157(16) 0.27(2) -0.049(13) -0.011(14) -0.003(11) N21 0.075(12) 0.133(17) 0.151(17) -0.064(14) -0.002(11) -0.031(13) C21A 0.116(18) 0.14(2) 0.071(15) -0.082(16) 0.000(14) 0.033(16) C21' 0.14(2) 0.128(17) 0.029(11) -0.050(12) 0.037(13) -0.050(16) O21 0.028(7) 0.179(14) 0.208(17) -0.028(11) -0.007(9) 0.004(8) C21B 0.15(3) 0.39(5) 0.09(3) 0.07(3) 0.05(2) 0.02(3) C21G 0.70(10) 0.36(5) 0.028(16) 0.00(3) 0.12(4) -0.14(6) C21D 0.33(4) 0.24(3) 0.23(3) 0.08(3) -0.06(3) -0.06(3) C21E 0.15(2) 0.36(4) 0.19(3) 0.07(3) 0.07(2) 0.01(2) N22 0.093(11) 0.095(11) 0.074(11) -0.062(9) -0.017(11) -0.009(9) C22A 0.035(9) 0.065(11) 0.125(17) -0.043(12) 0.030(11) -0.004(8) C22' 0.102(18) 0.035(10) 0.127(16) -0.043(10) 0.015(14) -0.011(12) O22 0.021(6) 0.103(10) 0.231(15) -0.032(9) -0.013(8) 0.019(6) C22B 0.052(11) 0.061(13) 0.173(19) 0.021(13) 0.034(12) 0.007(10) C22G 0.088(16) 0.045(14) 0.15(2) 0.017(13) 0.036(15) 0.039(13) C22D 0.072(16) 0.050(13) 0.27(3) 0.047(16) -0.044(18) -0.008(11) C22E 0.061(15) 0.17(3) 0.24(3) 0.09(3) -0.032(18) -0.04(2) C22F 0.078(17) 0.10(2) 0.28(4) -0.01(2) 0.08(2) 0.027(17) C22H 0.11(2) 0.19(4) 0.25(4) -0.01(3) -0.01(3) -0.06(2) C22I 0.059(12) 0.075(15) 0.22(3) -0.042(17) 0.010(15) 0.038(12) O2T 0.43(4) 0.127(17) 0.68(6) -0.01(3) 0.34(5) 0.10(2) N23 0.070(12) 0.053(11) 0.209(19) -0.050(12) 0.006(12) 0.010(10) C23A 0.033(12) 0.18(3) 0.22(4) 0.08(3) 0.012(19) -0.050(16) C23' 0.07(2) 0.10(2) 0.26(4) -0.01(2) 0.08(3) -0.026(17) O23 0.056(9) 0.103(11) 0.258(19) -0.043(12) 0.017(11) -0.007(8) C23B 0.088(17) 0.13(2) 0.20(3) -0.02(2) -0.02(2) -0.019(17) C23G 0.091(19) 0.17(3) 0.34(5) -0.08(3) 0.01(3) -0.046(17) C23D 0.11(2) 0.17(3) 0.42(5) -0.16(3) -0.02(3) -0.02(2) N24 0.094(19) 0.20(2) 0.118(18) -0.032(17) -0.025(16) 0.004(17) C24A 0.090(19) 0.14(3) 0.19(3) -0.05(2) -0.02(2) -0.002(18) C24' 0.075(18) 0.12(2) 0.16(3) -0.051(18) 0.01(2) -0.010(18) O24 0.103(11) 0.170(16) 0.141(14) -0.069(12) 0.005(10) -0.016(11) C24B 0.030(13) 0.35(4) 0.20(3) -0.10(3) 0.020(16) -0.038(17) C24G 0.12(2) 0.51(6) 0.10(2) 0.00(3) -0.07(2) -0.08(3) C24D 0.064(16) 0.23(3) 0.18(3) 0.00(2) 0.002(19) -0.020(16) N25 0.084(15) 0.16(2) 0.105(15) -0.043(14) -0.005(12) -0.032(17) C25A 0.078(17) 0.112(19) 0.17(3) -0.034(19) -0.04(2) 0.045(16) C25' 0.11(2) 0.13(3) 0.11(2) -0.01(2) 0.030(18) -0.02(2) O25 0.135(15) 0.158(16) 0.26(2) -0.068(15) 0.070(14) 0.075(12) C25B 0.078(17) 0.14(3) 0.25(3) 0.04(3) 0.00(2) 0.009(18) C25G 0.089(19) 0.15(2) 0.23(3) -0.03(2) -0.050(18) -0.010(19) C25D 0.087(19) 0.25(3) 0.22(3) 0.01(3) -0.05(2) 0.04(2) N26 0.104(14) 0.078(14) 0.18(2) -0.034(14) 0.029(14) 0.028(12) C26A 0.13(2) 0.133(15) 0.066(14) -0.006(14) -0.008(16) -0.017(16) C26' 0.035(14) 0.102(18) 0.21(3) 0.011(18) 0.016(18) 0.034(13) O26 0.083(10) 0.111(10) 0.184(14) -0.043(10) -0.026(10) 0.025(9) C26B 0.022(11) 0.151(16) 0.39(4) 0.09(3) 0.048(18) 0.024(14) C26G 0.06(2) 0.34(7) 0.69(9) 0.00(7) 0.07(4) -0.03(3) C26D 0.30(5) 0.10(2) 0.80(11) -0.11(4) 0.07(6) -0.15(3) C26E 0.14(3) 0.28(4) 0.49(7) 0.09(4) 0.03(4) -0.07(3) N27 0.029(9) 0.129(15) 0.108(13) 0.001(12) -0.026(9) -0.022(10) C27A 0.033(11) 0.096(17) 0.16(2) 0.043(18) -0.036(13) 0.000(12) C27' 0.065(16) 0.051(13) 0.26(3) 0.019(17) 0.03(2) 0.021(12) O27 0.028(7) 0.143(12) 0.209(15) 0.039(11) -0.007(9) 0.003(7) C27B 0.066(12) 0.085(14) 0.16(2) 0.025(14) -0.003(14) 0.036(12) C27G 0.063(14) 0.071(14) 0.134(19) -0.017(13) -0.018(15) 0.015(11) C27D 0.070(17) 0.136(19) 0.20(2) -0.085(17) -0.041(16) 0.036(13) C27E 0.073(16) 0.20(3) 0.20(3) -0.08(2) -0.037(17) 0.047(17) C27F 0.26(4) 0.17(3) 0.20(3) -0.09(2) -0.05(4) -0.01(3) C27H 0.11(2) 0.14(3) 0.28(4) -0.03(3) 0.02(2) 0.036(19) C27I 0.17(3) 0.14(3) 0.20(3) -0.07(2) -0.06(2) 0.02(2) N28 0.039(10) 0.18(2) 0.19(2) 0.071(17) -0.015(13) 0.023(12) C28A 0.080(17) 0.15(2) 0.18(3) 0.05(3) 0.07(2) -0.002(17) C28' 0.15(3) 0.19(4) 0.042(15) -0.05(2) 0.021(17) 0.01(2) O28 0.20(2) 0.15(2) 0.32(3) -0.030(19) 0.03(2) -0.054(18) C28B 0.14(4) 0.46(8) 0.21(4) -0.01(5) -0.06(3) -0.16(4) C28G 0.21(4) 0.22(3) 0.42(6) 0.18(4) -0.07(4) 0.05(3) C28D 0.16(3) 0.19(3) 0.32(4) 0.03(3) 0.01(3) 0.04(2) O2M 0.153(18) 0.31(3) 0.20(2) 0.07(2) -0.007(18) -0.061(19) C2M 0.18(3) 0.54(8) 0.31(5) -0.06(6) 0.01(4) 0.01(4) O1W 0.35(3) 0.49(4) 0.20(2) -0.02(2) 0.06(2) 0.09(3) O2W 0.062(9) 0.222(17) 0.276(19) -0.146(15) -0.017(11) 0.045(10) O3W 0.44(3) 0.22(2) 0.50(3) -0.01(2) 0.13(3) 0.09(2) _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 C11 O1 1.32(7) . ? C11 C12 1.47(9) . ? C11 C13 1.51(9) . ? C11 C14 1.49(8) . ? O1 C10' 1.25(5) . ? C10' N11 1.25(4) . ? C10' O10 1.32(4) . ? N11 C11A 1.35(5) . ? C11A C11B 1.62(8) . ? C11A C11' 1.50(6) . ? C11' N12 1.24(5) . ? C11' O11 1.29(5) . ? C11B C11G 1.49(3) . ? C11G C11D 1.48(3) . ? C11G C11E 1.45(8) . ? N12 C12A 1.42(5) . ? C12A C12B 1.43(5) . ? C12A C12' 1.57(5) . ? C12' O12 1.21(6) . ? C12' N13 1.38(5) . ? C12B C12G 1.54(5) . ? C12G C12D 1.3900 . ? C12G C12I 1.3900 . ? C12D C12E 1.3900 . ? C12E C12F 1.3900 . ? C12F C12H 1.3900 . ? C12F O1T 1.50(5) . ? C12H C12I 1.3900 . ? N13 C13A 1.41(5) . ? C13A C13B 1.25(6) . ? C13A C13' 1.52(6) . ? C13' O13 1.27(5) . ? C13' N14 1.24(5) . ? C13B C13G 1.47(2) . ? C13B C13D 1.42(7) . ? N14 C14A 1.47(6) . ? N14 C14D 1.51(7) . ? C14A C14B 1.56(7) . ? C14A C14' 1.65(7) . ? C14' O14 1.16(5) . ? C14' N15 1.39(5) . ? C14B C14G 1.43(7) . ? C14G C14D 1.59(10) . ? N15 C15D 1.44(5) . ? N15 C15A 1.43(5) . ? C15A C15' 1.52(6) . ? C15A C15B 1.58(5) . ? C15' N16 1.18(4) . ? C15' O15 1.30(5) . ? C15B C15G 1.43(5) . ? C15G C15D 1.44(5) . ? N16 C16A 1.35(4) . ? C16A C16B 1.35(5) . ? C16A C16' 1.53(5) . ? C16' O16 1.24(4) . ? C16' N17 1.31(4) . ? C16B C16G 1.36(8) . ? C16G C16E 1.60(8) . ? C16G C16D 1.49(10) . ? N17 C17A 1.41(4) . ? C17A C17' 1.44(6) . ? C17A C17B 1.44(4) . ? C17' O17 1.08(5) . ? C17' N18 1.47(6) . ? C17B C17G 1.49(5) . ? C17G C17D 1.3900 . ? C17G C17I 1.3900 . ? C17D C17E 1.3900 . ? C17E C17F 1.3900 . ? C17F C17H 1.3900 . ? C17H C17I 1.3900 . ? N18 C18A 1.49(6) . ? C18A C18B 1.61(7) . ? C18A C18' 1.50(7) . ? C18' O1M 1.29(2) . ? C18' O18 1.37(6) . ? C18B C18D 1.47(7) . ? C18B C18G 1.63(10) . ? C1M O1M 1.47(5) . ? C21 C23 1.41(8) . ? C21 C24 1.60(9) . ? C21 O2 1.66(8) . ? C21 C22 1.73(10) . ? O2 C20' 1.37(5) . ? C20' O20 1.27(5) . ? C20' N21 1.27(6) . ? N21 C21A 1.58(5) . ? C21A C21' 1.33(4) . ? C21A C21B 1.36(5) . ? C21' O21 1.27(3) . ? C21' N22 1.35(3) . ? C21B C21G 1.40(9) . ? C21G C21E 1.46(10) . ? C21G C21D 1.80(7) . ? N22 C22A 1.34(3) . ? C22A C22' 1.51(4) . ? C22A C22B 1.68(4) . ? C22' N23 1.26(3) . ? C22' O22 1.21(3) . ? C22B C22G 1.36(3) . ? C22G C22D 1.3900 . ? C22G C22I 1.3900 . ? C22D C22E 1.3900 . ? C22E C22F 1.3900 . ? C22F C22H 1.3900 . ? C22F O2T 1.48(5) . ? C22H C22I 1.3900 . ? N23 C23A 1.51(5) . ? C23A C23' 1.33(5) . ? C23A C23B 1.57(6) . ? C23' O23 1.37(6) . ? C23' N24 1.46(6) . ? C23B C23G 1.43(5) . ? C23B C23D 1.46(6) . ? N24 C24A 1.35(5) . ? N24 C24D 1.55(5) . ? C24A C24' 1.57(7) . ? C24A C24B 1.68(6) . ? C24' O24 1.15(5) . ? C24' N25 1.27(5) . ? C24B C24G 1.57(6) . ? C24G C24D 1.47(5) . ? N25 C25A 1.43(5) . ? N25 C25D 1.62(5) . ? C25A C25' 1.43(6) . ? C25A C25B 1.55(6) . ? C25' O25 1.16(5) . ? C25' N26 1.39(5) . ? C25B C25G 1.37(5) . ? C25G C25D 1.48(5) . ? N26 C26A 1.36(4) . ? C26A C26' 1.41(5) . ? C26A C26B 1.69(7) . ? C26' O26 1.31(5) . ? C26' N27 1.37(5) . ? C26B C26G 1.26(9) . ? C26G C26D 1.62(9) . ? C26G C26E 1.88(10) . ? N27 C27A 1.47(4) . ? C27A C27B 1.47(4) . ? C27A C27' 1.63(5) . ? C27' O27 1.24(4) . ? C27' N28 1.37(5) . ? C27B C27G 1.44(4) . ? C27G C27D 1.3900 . ? C27G C27I 1.3900 . ? C27D C27E 1.3900 . ? C27E C27F 1.3900 . ? C27F C27H 1.3900 . ? C27H C27I 1.3900 . ? N28 C28A 1.44(5) . ? C28A C28' 1.41(9) . ? C28A C28B 1.50(7) . ? C28' O28 1.10(8) . ? C28' O2M 1.45(9) . ? C28B C28G 1.52(7) . ? C28B C28D 1.64(7) . ? O2M C2M 1.44(7) . ? 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 C11 C12 111(6) . . ? O1 C11 C13 115(7) . . ? C12 C11 C13 109(10) . . ? O1 C11 C14 116(7) . . ? C12 C11 C14 108(8) . . ? C13 C11 C14 96(6) . . ? C10' O1 C11 134(5) . . ? N11 C10' O1 126(4) . . ? N11 C10' O10 125(4) . . ? O1 C10' O10 109(4) . . ? C10' N11 C11A 130(4) . . ? N11 C11A C11B 101(5) . . ? N11 C11A C11' 114(4) . . ? C11B C11A C11' 114(5) . . ? N12 C11' O11 124(4) . . ? N12 C11' C11A 120(5) . . ? O11 C11' C11A 117(5) . . ? C11G C11B C11A 104(7) . . ? C11B C11G C11D 109(8) . . ? C11B C11G C11E 110(8) . . ? C11D C11G C11E 100(6) . . ? C11' N12 C12A 129(4) . . ? C12B C12A N12 117(4) . . ? C12B C12A C12' 107(4) . . ? N12 C12A C12' 110(4) . . ? O12 C12' N13 124(5) . . ? O12 C12' C12A 121(4) . . ? N13 C12' C12A 115(5) . . ? C12A C12B C12G 111(3) . . ? C12D C12G C12I 120.0 . . ? C12D C12G C12B 116(4) . . ? C12I C12G C12B 124(4) . . ? C12G C12D C12E 120.0 . . ? C12D C12E C12F 120.0 . . ? C12H C12F C12E 120.0 . . ? C12H C12F O1T 121(4) . . ? C12E C12F O1T 119(4) . . ? C12F C12H C12I 120.0 . . ? C12H C12I C12G 120.0 . . ? C12' N13 C13A 123(4) . . ? C13B C13A N13 115(5) . . ? C13B C13A C13' 105(5) . . ? N13 C13A C13' 103(3) . . ? O13 C13' N14 122(5) . . ? O13 C13' C13A 120(5) . . ? N14 C13' C13A 117(5) . . ? C13G C13B C13A 128(6) . . ? C13G C13B C13D 95(6) . . ? C13A C13B C13D 127(5) . . ? C13' N14 C14A 121(5) . . ? C13' N14 C14D 131(6) . . ? C14A N14 C14D 107(6) . . ? N14 C14A C14B 109(6) . . ? N14 C14A C14' 101(3) . . ? C14B C14A C14' 113(6) . . ? O14 C14' N15 129(6) . . ? O14 C14' C14A 116(5) . . ? N15 C14' C14A 114(5) . . ? C14G C14B C14A 105(5) . . ? C14B C14G C14D 107(3) . . ? C14G C14D N14 103(5) . . ? C14' N15 C15D 129(5) . . ? C14' N15 C15A 115(4) . . ? C15D N15 C15A 115(3) . . ? N15 C15A C15' 110(4) . . ? N15 C15A C15B 97(3) . . ? C15' C15A C15B 112(4) . . ? N16 C15' O15 124(4) . . ? N16 C15' C15A 129(5) . . ? O15 C15' C15A 106(4) . . ? C15G C15B C15A 105(4) . . ? C15D C15G C15B 105(4) . . ? C15G C15D N15 104(3) . . ? C15' N16 C16A 122(4) . . ? C16B C16A N16 102(4) . . ? C16B C16A C16' 112(3) . . ? N16 C16A C16' 111(3) . . ? O16 C16' N17 123(4) . . ? O16 C16' C16A 122(4) . . ? N17 C16' C16A 115(4) . . ? C16A C16B C16G 128(5) . . ? C16B C16G C16E 110(4) . . ? C16B C16G C16D 133(7) . . ? C16E C16G C16D 102(7) . . ? C16' N17 C17A 124(3) . . ? C17' C17A C17B 110(3) . . ? C17' C17A N17 112(4) . . ? C17B C17A N17 107(3) . . ? O17 C17' C17A 128(6) . . ? O17 C17' N18 123(5) . . ? C17A C17' N18 109(5) . . ? C17A C17B C17G 121(4) . . ? C17D C17G C17I 120.0 . . ? C17D C17G C17B 118(4) . . ? C17I C17G C17B 119(4) . . ? C17E C17D C17G 120.0 . . ? C17D C17E C17F 120.0 . . ? C17H C17F C17E 120.0 . . ? C17F C17H C17I 120.0 . . ? C17H C17I C17G 120.0 . . ? C18A N18 C17' 117(5) . . ? N18 C18A C18B 112(5) . . ? N18 C18A C18' 113(5) . . ? C18B C18A C18' 108(5) . . ? O1M C18' O18 127(5) . . ? O1M C18' C18A 117(4) . . ? O18 C18' C18A 106(4) . . ? C18D C18B C18A 110(5) . . ? C18D C18B C18G 115(7) . . ? C18A C18B C18G 114(6) . . ? C18' O1M C1M 119(5) . . ? C23 C21 C24 135(9) . . ? C23 C21 O2 104(5) . . ? C24 C21 O2 90(5) . . ? C23 C21 C22 113(8) . . ? C24 C21 C22 109(7) . . ? O2 C21 C22 87(6) . . ? C20' O2 C21 123(5) . . ? O20 C20' N21 122(6) . . ? O20 C20' O2 119(6) . . ? N21 C20' O2 118(5) . . ? C20' N21 C21A 129(4) . . ? C21' C21A C21B 117(5) . . ? C21' C21A N21 104(4) . . ? C21B C21A N21 115(3) . . ? C21A C21' O21 126(3) . . ? C21A C21' N22 120(3) . . ? O21 C21' N22 114(3) . . ? C21A C21B C21G 120(6) . . ? C21E C21G C21B 128(8) . . ? C21E C21G C21D 101(4) . . ? C21B C21G C21D 99(6) . . ? C21' N22 C22A 132(3) . . ? N22 C22A C22' 121(3) . . ? N22 C22A C22B 112(3) . . ? C22' C22A C22B 107(2) . . ? N23 C22' O22 129(3) . . ? N23 C22' C22A 114(3) . . ? O22 C22' C22A 117(3) . . ? C22G C22B C22A 113(2) . . ? C22B C22G C22D 120(4) . . ? C22B C22G C22I 120(4) . . ? C22D C22G C22I 120.0 . . ? C22E C22D C22G 120.0 . . ? C22F C22E C22D 120.0 . . ? C22H C22F C22E 120.0 . . ? C22H C22F O2T 127(5) . . ? C22E C22F O2T 113(5) . . ? C22F C22H C22I 120.0 . . ? C22H C22I C22G 120.0 . . ? C22' N23 C23A 127(3) . . ? C23' C23A N23 110(5) . . ? C23' C23A C23B 116(5) . . ? N23 C23A C23B 117(4) . . ? C23A C23' O23 126(5) . . ? C23A C23' N24 129(6) . . ? O23 C23' N24 103(5) . . ? C23G C23B C23D 128(4) . . ? C23G C23B C23A 106(4) . . ? C23D C23B C23A 105(4) . . ? C24A N24 C23' 126(5) . . ? C24A N24 C24D 117(5) . . ? C23' N24 C24D 117(5) . . ? N24 C24A C24' 113(5) . . ? N24 C24A C24B 110(5) . . ? C24' C24A C24B 108(4) . . ? O24 C24' N25 126(5) . . ? O24 C24' C24A 116(5) . . ? N25 C24' C24A 118(5) . . ? C24G C24B C24A 91(4) . . ? C24D C24G C24B 119(5) . . ? C24G C24D N24 94(4) . . ? C24' N25 C25A 118(4) . . ? C24' N25 C25D 131(5) . . ? C25A N25 C25D 111(4) . . ? C25' C25A N25 120(4) . . ? C25' C25A C25B 105(4) . . ? N25 C25A C25B 98(4) . . ? O25 C25' N26 119(6) . . ? O25 C25' C25A 127(5) . . ? N26 C25' C25A 114(5) . . ? C25G C25B C25A 111(5) . . ? C25B C25G C25D 104(5) . . ? C25G C25D N25 100(4) . . ? C26A N26 C25' 120(4) . . ? C26' C26A N26 113(4) . . ? C26' C26A C26B 101(4) . . ? N26 C26A C26B 109(4) . . ? C26A C26' O26 134(5) . . ? C26A C26' N27 119(5) . . ? O26 C26' N27 108(4) . . ? C26G C26B C26A 129(5) . . ? C26B C26G C26D 126(6) . . ? C26B C26G C26E 96(6) . . ? C26D C26G C26E 114(7) . . ? C27A N27 C26' 132(4) . . ? N27 C27A C27B 114(3) . . ? N27 C27A C27' 108(3) . . ? C27B C27A C27' 109(3) . . ? O27 C27' N28 124(5) . . ? O27 C27' C27A 114(4) . . ? N28 C27' C27A 122(3) . . ? C27A C27B C27G 122(3) . . ? C27D C27G C27I 120.0 . . ? C27D C27G C27B 120(3) . . ? C27I C27G C27B 120(3) . . ? C27E C27D C27G 120.0 . . ? C27D C27E C27F 120.0 . . ? C27H C27F C27E 120.0 . . ? C27F C27H C27I 120.0 . . ? C27H C27I C27G 120.0 . . ? C27' N28 C28A 130(4) . . ? N28 C28A C28' 111(5) . . ? N28 C28A C28B 99(4) . . ? C28' C28A C28B 122(5) . . ? O28 C28' O2M 147(10) . . ? O28 C28' C28A 127(10) . . ? O2M C28' C28A 85(7) . . ? C28G C28B C28A 137(5) . . ? C28G C28B C28D 86(6) . . ? C28A C28B C28D 115(5) . . ? C28' O2M C2M 96(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C12 C11 O1 C10' 73(9) . . . . ? C13 C11 O1 C10' -52(11) . . . . ? C14 C11 O1 C10' -162(6) . . . . ? C11 O1 C10' N11 177(6) . . . . ? C11 O1 C10' O10 -9(8) . . . . ? O1 C10' N11 C11A 168(5) . . . . ? O10 C10' N11 C11A -5(7) . . . . ? C10' N11 C11A C11B 114(6) . . . . ? C10' N11 C11A C11' -125(5) . . . . ? N11 C11A C11' N12 137(5) . . . . ? C11B C11A C11' N12 -109(6) . . . . ? N11 C11A C11' O11 -39(6) . . . . ? C11B C11A C11' O11 76(6) . . . . ? N11 C11A C11B C11G 176(6) . . . . ? C11' C11A C11B C11G 55(8) . . . . ? C11A C11B C11G C11D -163(6) . . . . ? C11A C11B C11G C11E 87(8) . . . . ? O11 C11' N12 C12A 8(8) . . . . ? C11A C11' N12 C12A -167(5) . . . . ? C11' N12 C12A C12B 108(5) . . . . ? C11' N12 C12A C12' -130(5) . . . . ? C12B C12A C12' O12 83(5) . . . . ? N12 C12A C12' O12 -45(6) . . . . ? C12B C12A C12' N13 -89(5) . . . . ? N12 C12A C12' N13 143(4) . . . . ? N12 C12A C12B C12G -71(5) . . . . ? C12' C12A C12B C12G 166(4) . . . . ? C12A C12B C12G C12D -98(3) . . . . ? C12A C12B C12G C12I 84(4) . . . . ? C12I C12G C12D C12E 0.0 . . . . ? C12B C12G C12D C12E -178(3) . . . . ? C12G C12D C12E C12F 0.0 . . . . ? C12D C12E C12F C12H 0.0 . . . . ? C12D C12E C12F O1T -179(4) . . . . ? C12E C12F C12H C12I 0.0 . . . . ? O1T C12F C12H C12I 179(4) . . . . ? C12F C12H C12I C12G 0.0 . . . . ? C12D C12G C12I C12H 0.0 . . . . ? C12B C12G C12I C12H 178(3) . . . . ? O12 C12' N13 C13A -11(7) . . . . ? C12A C12' N13 C13A 160(4) . . . . ? C12' N13 C13A C13B 130(5) . . . . ? C12' N13 C13A C13' -116(5) . . . . ? C13B C13A C13' O13 42(7) . . . . ? N13 C13A C13' O13 -78(6) . . . . ? C13B C13A C13' N14 -140(5) . . . . ? N13 C13A C13' N14 99(5) . . . . ? N13 C13A C13B C13G -40(8) . . . . ? C13' C13A C13B C13G -153(7) . . . . ? N13 C13A C13B C13D -178(5) . . . . ? C13' C13A C13B C13D 69(6) . . . . ? O13 C13' N14 C14A 2(8) . . . . ? C13A C13' N14 C14A -175(4) . . . . ? O13 C13' N14 C14D 173(5) . . . . ? C13A C13' N14 C14D -4(7) . . . . ? C13' N14 C14A C14B 178(5) . . . . ? C14D N14 C14A C14B 5(6) . . . . ? C13' N14 C14A C14' 58(6) . . . . ? C14D N14 C14A C14' -115(4) . . . . ? N14 C14A C14' O14 54(6) . . . . ? C14B C14A C14' O14 -63(8) . . . . ? N14 C14A C14' N15 -136(5) . . . . ? C14B C14A C14' N15 107(7) . . . . ? N14 C14A C14B C14G 14(7) . . . . ? C14' C14A C14B C14G 126(6) . . . . ? C14A C14B C14G C14D -27(6) . . . . ? C14B C14G C14D N14 30(6) . . . . ? C13' N14 C14D C14G 168(5) . . . . ? C14A N14 C14D C14G -20(5) . . . . ? O14 C14' N15 C15D 174(5) . . . . ? C14A C14' N15 C15D 6(8) . . . . ? O14 C14' N15 C15A -10(8) . . . . ? C14A C14' N15 C15A -178(4) . . . . ? C14' N15 C15A C15' -78(5) . . . . ? C15D N15 C15A C15' 99(4) . . . . ? C14' N15 C15A C15B 166(4) . . . . ? C15D N15 C15A C15B -17(5) . . . . ? N15 C15A C15' N16 -2(7) . . . . ? C15B C15A C15' N16 104(7) . . . . ? N15 C15A C15' O15 175(3) . . . . ? C15B C15A C15' O15 -79(4) . . . . ? N15 C15A C15B C15G 32(4) . . . . ? C15' C15A C15B C15G -82(5) . . . . ? C15A C15B C15G C15D -38(5) . . . . ? C15B C15G C15D N15 26(5) . . . . ? C14' N15 C15D C15G 172(5) . . . . ? C15A N15 C15D C15G -4(5) . . . . ? O15 C15' N16 C16A 6(7) . . . . ? C15A C15' N16 C16A -177(4) . . . . ? C15' N16 C16A C16B 151(5) . . . . ? C15' N16 C16A C16' -90(5) . . . . ? C16B C16A C16' O16 55(5) . . . . ? N16 C16A C16' O16 -59(4) . . . . ? C16B C16A C16' N17 -122(4) . . . . ? N16 C16A C16' N17 125(4) . . . . ? N16 C16A C16B C16G -176(5) . . . . ? C16' C16A C16B C16G 65(6) . . . . ? C16A C16B C16G C16E 49(8) . . . . ? C16A C16B C16G C16D 179(8) . . . . ? O16 C16' N17 C17A -4(6) . . . . ? C16A C16' N17 C17A 173(3) . . . . ? C16' N17 C17A C17' -80(5) . . . . ? C16' N17 C17A C17B 160(4) . . . . ? C17B C17A C17' O17 74(8) . . . . ? N17 C17A C17' O17 -44(8) . . . . ? C17B C17A C17' N18 -101(4) . . . . ? N17 C17A C17' N18 141(3) . . . . ? C17' C17A C17B C17G 67(5) . . . . ? N17 C17A C17B C17G -172(4) . . . . ? C17A C17B C17G C17D -99(4) . . . . ? C17A C17B C17G C17I 63(5) . . . . ? C17I C17G C17D C17E 0.0 . . . . ? C17B C17G C17D C17E 161(4) . . . . ? C17G C17D C17E C17F 0.0 . . . . ? C17D C17E C17F C17H 0.0 . . . . ? C17E C17F C17H C17I 0.0 . . . . ? C17F C17H C17I C17G 0.0 . . . . ? C17D C17G C17I C17H 0.0 . . . . ? C17B C17G C17I C17H -161(4) . . . . ? O17 C17' N18 C18A 13(7) . . . . ? C17A C17' N18 C18A -171(4) . . . . ? C17' N18 C18A C18B 127(5) . . . . ? C17' N18 C18A C18' -111(4) . . . . ? N18 C18A C18' O1M -26(7) . . . . ? C18B C18A C18' O1M 99(6) . . . . ? N18 C18A C18' O18 124(4) . . . . ? C18B C18A C18' O18 -112(4) . . . . ? N18 C18A C18B C18D 176(5) . . . . ? C18' C18A C18B C18D 52(6) . . . . ? N18 C18A C18B C18G -53(7) . . . . ? C18' C18A C18B C18G -177(6) . . . . ? O18 C18' O1M C1M 1(5) . . . . ? C18A C18' O1M C1M 144(5) . . . . ? C23 C21 O2 C20' -58(9) . . . . ? C24 C21 O2 C20' 79(6) . . . . ? C22 C21 O2 C20' -171(5) . . . . ? C21 O2 C20' O20 -26(8) . . . . ? C21 O2 C20' N21 161(5) . . . . ? O20 C20' N21 C21A 6(8) . . . . ? O2 C20' N21 C21A 178(4) . . . . ? C20' N21 C21A C21' -121(5) . . . . ? C20' N21 C21A C21B 110(6) . . . . ? C21B C21A C21' O21 78(6) . . . . ? N21 C21A C21' O21 -49(5) . . . . ? C21B C21A C21' N22 -96(5) . . . . ? N21 C21A C21' N22 136(3) . . . . ? C21' C21A C21B C21G 166(6) . . . . ? N21 C21A C21B C21G -72(7) . . . . ? C21A C21B C21G C21E 64(7) . . . . ? C21A C21B C21G C21D 177(4) . . . . ? C21A C21' N22 C22A 174(4) . . . . ? O21 C21' N22 C22A -2(5) . . . . ? C21' N22 C22A C22' -132(3) . . . . ? C21' N22 C22A C22B 100(4) . . . . ? N22 C22A C22' N23 133(3) . . . . ? C22B C22A C22' N23 -96(3) . . . . ? N22 C22A C22' O22 -42(4) . . . . ? C22B C22A C22' O22 89(3) . . . . ? N22 C22A C22B C22G -58(4) . . . . ? C22' C22A C22B C22G 167(3) . . . . ? C22A C22B C22G C22D -101(3) . . . . ? C22A C22B C22G C22I 82(3) . . . . ? C22B C22G C22D C22E -177(3) . . . . ? C22I C22G C22D C22E 0.0 . . . . ? C22G C22D C22E C22F 0.0 . . . . ? C22D C22E C22F C22H 0.0 . . . . ? C22D C22E C22F O2T 174(3) . . . . ? C22E C22F C22H C22I 0.0 . . . . ? O2T C22F C22H C22I -173(3) . . . . ? C22F C22H C22I C22G 0.0 . . . . ? C22B C22G C22I C22H 177(3) . . . . ? C22D C22G C22I C22H 0.0 . . . . ? O22 C22' N23 C23A -19(6) . . . . ? C22A C22' N23 C23A 166(4) . . . . ? C22' N23 C23A C23' -99(5) . . . . ? C22' N23 C23A C23B 126(4) . . . . ? N23 C23A C23' O23 -87(6) . . . . ? C23B C23A C23' O23 49(8) . . . . ? N23 C23A C23' N24 75(7) . . . . ? C23B C23A C23' N24 -150(4) . . . . ? C23' C23A C23B C23G -174(5) . . . . ? N23 C23A C23B C23G -42(5) . . . . ? C23' C23A C23B C23D 48(6) . . . . ? N23 C23A C23B C23D 180(4) . . . . ? C23A C23' N24 C24A -167(7) . . . . ? O23 C23' N24 C24A -2(7) . . . . ? C23A C23' N24 C24D 14(8) . . . . ? O23 C23' N24 C24D 178(4) . . . . ? C23' N24 C24A C24' 66(7) . . . . ? C24D N24 C24A C24' -115(4) . . . . ? C23' N24 C24A C24B -174(4) . . . . ? C24D N24 C24A C24B 6(6) . . . . ? N24 C24A C24' O24 53(6) . . . . ? C24B C24A C24' O24 -68(5) . . . . ? N24 C24A C24' N25 -122(6) . . . . ? C24B C24A C24' N25 116(5) . . . . ? N24 C24A C24B C24G 12(5) . . . . ? C24' C24A C24B C24G 135(5) . . . . ? C24A C24B C24G C24D -29(6) . . . . ? C24B C24G C24D N24 32(6) . . . . ? C24A N24 C24D C24G -21(6) . . . . ? C23' N24 C24D C24G 159(4) . . . . ? O24 C24' N25 C25A 1(8) . . . . ? C24A C24' N25 C25A 176(4) . . . . ? O24 C24' N25 C25D 178(5) . . . . ? C24A C24' N25 C25D -7(7) . . . . ? C24' N25 C25A C25' -81(5) . . . . ? C25D N25 C25A C25' 101(4) . . . . ? C24' N25 C25A C25B 166(4) . . . . ? C25D N25 C25A C25B -11(5) . . . . ? N25 C25A C25' O25 167(4) . . . . ? C25B C25A C25' O25 -84(5) . . . . ? N25 C25A C25' N26 -13(6) . . . . ? C25B C25A C25' N26 96(5) . . . . ? C25' C25A C25B C25G -91(6) . . . . ? N25 C25A C25B C25G 34(6) . . . . ? C25A C25B C25G C25D -43(6) . . . . ? C25B C25G C25D N25 31(5) . . . . ? C24' N25 C25D C25G 172(5) . . . . ? C25A N25 C25D C25G -11(5) . . . . ? O25 C25' N26 C26A 5(6) . . . . ? C25A C25' N26 C26A -175(4) . . . . ? C25' N26 C26A C26' -88(5) . . . . ? C25' N26 C26A C26B 161(4) . . . . ? N26 C26A C26' O26 -50(7) . . . . ? C26B C26A C26' O26 65(6) . . . . ? N26 C26A C26' N27 122(4) . . . . ? C26B C26A C26' N27 -123(4) . . . . ? C26' C26A C26B C26G 69(9) . . . . ? N26 C26A C26B C26G -172(8) . . . . ? C26A C26B C26G C26D -160(8) . . . . ? C26A C26B C26G C26E 74(9) . . . . ? C26A C26' N27 C27A -174(4) . . . . ? O26 C26' N27 C27A 0(6) . . . . ? C26' N27 C27A C27B 153(4) . . . . ? C26' N27 C27A C27' -86(5) . . . . ? N27 C27A C27' O27 -59(4) . . . . ? C27B C27A C27' O27 65(4) . . . . ? N27 C27A C27' N28 121(4) . . . . ? C27B C27A C27' N28 -115(4) . . . . ? N27 C27A C27B C27G -175(3) . . . . ? C27' C27A C27B C27G 65(4) . . . . ? C27A C27B C27G C27D 36(4) . . . . ? C27A C27B C27G C27I -140(3) . . . . ? C27I C27G C27D C27E 0.0 . . . . ? C27B C27G C27D C27E -176(3) . . . . ? C27G C27D C27E C27F 0.0 . . . . ? C27D C27E C27F C27H 0.0 . . . . ? C27E C27F C27H C27I 0.0 . . . . ? C27F C27H C27I C27G 0.0 . . . . ? C27D C27G C27I C27H 0.0 . . . . ? C27B C27G C27I C27H 176(3) . . . . ? O27 C27' N28 C28A -6(7) . . . . ? C27A C27' N28 C28A 174(5) . . . . ? C27' N28 C28A C28' -131(4) . . . . ? C27' N28 C28A C28B 99(5) . . . . ? N28 C28A C28' O28 13(7) . . . . ? C28B C28A C28' O28 128(6) . . . . ? N28 C28A C28' O2M -177(4) . . . . ? C28B C28A C28' O2M -61(5) . . . . ? N28 C28A C28B C28G -47(7) . . . . ? C28' C28A C28B C28G -169(7) . . . . ? N28 C28A C28B C28D 67(6) . . . . ? C28' C28A C28B C28D -55(8) . . . . ? O28 C28' O2M C2M -8(7) . . . . ? C28A C28' O2M C2M -173(6) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 20.18 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.317 _refine_diff_density_min -0.226 _refine_diff_density_rms 0.051 data_YDPP8-B _database_code_depnum_ccdc_archive 'CCDC 821281' #TrackingRef 'YDPP8-B.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; t-Butyloxycarbonyl-leucyl-tyrosinyl-valyl-D- prolyl-prolyl-leucyl-phenylalanyl-valyl-methyl ester ; _chemical_name_common Boc-Leu-Tyr-Val-D-Pro-Pro-Leu-Phe-Val-OMe _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H83 N8 O13.50' _chemical_formula_weight 1084.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0000 '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 0.0311 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0000 '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) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 14.3184(8) _cell_length_b 18.9924(9) _cell_length_c 25.1569(14) _cell_angle_alpha 90.00 _cell_angle_beta 105.590(4) _cell_angle_gamma 90.00 _cell_volume 6589.5(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plates _exptl_crystal_colour 'color less' _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.093 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2332 _exptl_absorpt_coefficient_mu 0.642 _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 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ; BRUKER AXS SMART APEXII ULTRA CCD with Cu source ; _diffrn_measurement_method 'omega and phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34052 _diffrn_reflns_av_R_equivalents 0.0451 _diffrn_reflns_av_sigmaI/netI 0.0505 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 71.74 _reflns_number_total 12392 _reflns_number_gt 4214 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXD-97 (Schneider and Sheldrick, 2002)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.1000P)^2^+9.2000P] 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 'riding over the heavy atom' _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0030(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 10(10) _refine_ls_number_reflns 12392 _refine_ls_number_parameters 1397 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.2475 _refine_ls_R_factor_gt 0.1249 _refine_ls_wR_factor_ref 0.3664 _refine_ls_wR_factor_gt 0.2929 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_restrained_S_all 1.075 _refine_ls_shift/su_max 6.962 _refine_ls_shift/su_mean 0.289 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C11 C 0.4279(15) 0.8441(17) 0.5020(10) 0.215(12) Uani 1 1 d . . . H11A H 0.3766 0.8227 0.5143 0.322 Uiso 1 1 calc R . . H11B H 0.4034 0.8847 0.4800 0.322 Uiso 1 1 calc R . . H11C H 0.4791 0.8582 0.5335 0.322 Uiso 1 1 calc R . . C12 C 0.5421(14) 0.8238(13) 0.4466(8) 0.180(9) Uani 1 1 d . . . H12A H 0.5654 0.7901 0.4247 0.270 Uiso 1 1 calc R . . H12B H 0.5948 0.8387 0.4769 0.270 Uiso 1 1 calc R . . H12C H 0.5157 0.8637 0.4242 0.270 Uiso 1 1 calc R . . C13 C 0.495(3) 0.7236(13) 0.5064(12) 0.286(17) Uani 1 1 d . . . H13A H 0.4380 0.7065 0.5158 0.429 Uiso 1 1 calc R . . H13B H 0.5433 0.7360 0.5396 0.429 Uiso 1 1 calc R . . H13C H 0.5195 0.6875 0.4872 0.429 Uiso 1 1 calc R . . C14 C 0.4670(15) 0.7915(11) 0.4678(10) 0.144(6) Uani 1 1 d . . . O01 O 0.3870(9) 0.7656(7) 0.4198(6) 0.154(4) Uani 1 1 d . . . C02 C 0.3375(19) 0.8105(18) 0.3763(12) 0.171(10) Uani 1 1 d . . . O02 O 0.3530(10) 0.8696(7) 0.3780(6) 0.143(4) Uani 1 1 d . . . N11 N 0.2853(12) 0.7671(9) 0.3409(7) 0.149(6) Uani 1 1 d . . . H11 H 0.2888 0.7225 0.3467 0.179 Uiso 1 1 calc R . . C11A C 0.2183(12) 0.7969(8) 0.2892(7) 0.122(5) Uani 1 1 d . . . H11D H 0.2088 0.8474 0.2939 0.147 Uiso 1 1 calc R . . C11' C 0.1231(11) 0.7583(7) 0.2820(6) 0.104(4) Uani 1 1 d . . . O11 O 0.1242(7) 0.6949(5) 0.2862(4) 0.118(3) Uani 1 1 d . . . C11B C 0.2674(16) 0.7856(11) 0.2442(10) 0.163(8) Uani 1 1 d . . . H11E H 0.2759 0.7354 0.2402 0.195 Uiso 1 1 calc R . . H11F H 0.3314 0.8066 0.2556 0.195 Uiso 1 1 calc R . . C11G C 0.2140(18) 0.8158(10) 0.1873(9) 0.153(7) Uani 1 1 d . . . H11G H 0.1467 0.7993 0.1770 0.184 Uiso 1 1 calc R . . C11D C 0.216(2) 0.8944(11) 0.1873(9) 0.192(10) Uani 1 1 d . . . H11H H 0.1783 0.9115 0.1521 0.289 Uiso 1 1 calc R . . H11I H 0.2815 0.9105 0.1940 0.289 Uiso 1 1 calc R . . H11J H 0.1887 0.9118 0.2158 0.289 Uiso 1 1 calc R . . C11E C 0.266(2) 0.7906(13) 0.1436(9) 0.225(13) Uani 1 1 d . . . H11K H 0.2309 0.8077 0.1079 0.338 Uiso 1 1 calc R . . H11L H 0.2673 0.7401 0.1432 0.338 Uiso 1 1 calc R . . H11M H 0.3308 0.8086 0.1529 0.338 Uiso 1 1 calc R . . N12 N 0.0449(9) 0.8005(6) 0.2705(5) 0.103(3) Uani 1 1 d . . . H12 H 0.0495 0.8445 0.2635 0.124 Uiso 1 1 calc R . . C12A C -0.0464(11) 0.7695(9) 0.2703(7) 0.118(5) Uani 1 1 d . . . H12D H -0.0418 0.7184 0.2664 0.142 Uiso 1 1 calc R . . C12' C -0.1286(13) 0.7975(11) 0.2218(8) 0.128(5) Uani 1 1 d . . . O12 O -0.1287(8) 0.8613(5) 0.2107(5) 0.130(3) Uani 1 1 d . . . C12B C -0.0772(12) 0.7856(9) 0.3248(7) 0.129(5) Uani 1 1 d . . . H12E H -0.1387 0.7628 0.3226 0.155 Uiso 1 1 calc R . . H12F H -0.0864 0.8360 0.3274 0.155 Uiso 1 1 calc R . . C12G C 0.0010(13) 0.7594(9) 0.3795(7) 0.115(4) Uani 1 1 d . . . C12D C -0.0204(16) 0.6950(12) 0.3996(10) 0.150(6) Uani 1 1 d . . . H12G H -0.0757 0.6688 0.3835 0.179 Uiso 1 1 calc R . . C12E C 0.0497(19) 0.6743(11) 0.4461(11) 0.157(8) Uani 1 1 d . . . H12H H 0.0403 0.6332 0.4640 0.188 Uiso 1 1 calc R . . C12F C 0.1289(18) 0.7107(11) 0.4658(9) 0.143(6) Uani 1 1 d . . . O12T O 0.1993(10) 0.6899(9) 0.5176(5) 0.184(6) Uani 1 1 d . . . C12Z C 0.1413(17) 0.7748(10) 0.4453(11) 0.154(7) Uani 1 1 d . . . H12Z H 0.1917 0.8042 0.4635 0.185 Uiso 1 1 calc R . . C12H C 0.0762(15) 0.7955(10) 0.3959(9) 0.130(5) Uani 1 1 d . . . H12I H 0.0882 0.8342 0.3761 0.157 Uiso 1 1 calc R . . N13 N -0.1983(10) 0.7509(6) 0.2033(6) 0.119(4) Uani 1 1 d . . . H13 H -0.1862 0.7077 0.2127 0.143 Uiso 1 1 calc R . . C13A C -0.2954(13) 0.7681(9) 0.1675(7) 0.124(5) Uani 1 1 d . . . H13D H -0.2976 0.8185 0.1590 0.149 Uiso 1 1 calc R . . C13' C -0.3601(14) 0.7540(11) 0.2038(9) 0.139(6) Uani 1 1 d . . . O13 O -0.3912(9) 0.6922(7) 0.2082(5) 0.134(3) Uani 1 1 d . . . C13B C -0.3265(15) 0.7262(11) 0.1124(8) 0.149(6) Uani 1 1 d . . . H13E H -0.3240 0.6756 0.1201 0.179 Uiso 1 1 calc R . . C13G C -0.4317(16) 0.7480(13) 0.0814(8) 0.182(8) Uani 1 1 d . . . H13F H -0.4755 0.7324 0.1019 0.273 Uiso 1 1 calc R . . H13G H -0.4492 0.7267 0.0455 0.273 Uiso 1 1 calc R . . H13H H -0.4354 0.7983 0.0777 0.273 Uiso 1 1 calc R . . C13D C -0.2514(17) 0.7453(12) 0.0824(9) 0.178(8) Uani 1 1 d . . . H13I H -0.1890 0.7286 0.1031 0.267 Uiso 1 1 calc R . . H13J H -0.2494 0.7955 0.0785 0.267 Uiso 1 1 calc R . . H13K H -0.2684 0.7238 0.0465 0.267 Uiso 1 1 calc R . . N14 N -0.3873(10) 0.8059(8) 0.2341(6) 0.128(4) Uani 1 1 d . . . C14A C -0.4446(13) 0.7846(8) 0.2729(8) 0.129(5) Uani 1 1 d . . . H14A H -0.5105 0.7699 0.2535 0.155 Uiso 1 1 calc R . . C14' C -0.3912(18) 0.7287(13) 0.3137(10) 0.150(7) Uani 1 1 d . . . O14 O -0.3017(11) 0.7381(7) 0.3385(5) 0.146(4) Uani 1 1 d . . . C14B C -0.4433(15) 0.8542(9) 0.3045(9) 0.146(6) Uani 1 1 d . . . H14B H -0.3892 0.8558 0.3374 0.176 Uiso 1 1 calc R . . H14C H -0.5032 0.8608 0.3149 0.176 Uiso 1 1 calc R . . C14G C -0.432(2) 0.9088(13) 0.2631(14) 0.231(13) Uani 1 1 d . . . H14D H -0.4937 0.9165 0.2356 0.277 Uiso 1 1 calc R . . H14E H -0.4100 0.9531 0.2811 0.277 Uiso 1 1 calc R . . C14D C -0.3582(15) 0.8780(9) 0.2370(9) 0.150(7) Uani 1 1 d . . . H14F H -0.3636 0.8976 0.2007 0.180 Uiso 1 1 calc R . . H14G H -0.2926 0.8844 0.2601 0.180 Uiso 1 1 calc R . . N15 N -0.4384(14) 0.6699(9) 0.3208(7) 0.149(5) Uani 1 1 d . . . C15A C -0.3867(15) 0.6149(14) 0.3588(9) 0.157(7) Uani 1 1 d . . . H15A H -0.3510 0.6365 0.3937 0.188 Uiso 1 1 calc R . . C15' C -0.3239(19) 0.5713(12) 0.3390(15) 0.174(9) Uani 1 1 d . . . O15 O -0.2709(13) 0.5224(10) 0.3682(7) 0.199(6) Uani 1 1 d . . . C15B C -0.4743(16) 0.5719(10) 0.3678(11) 0.172(9) Uani 1 1 d . . . H15B H -0.4969 0.5916 0.3977 0.207 Uiso 1 1 calc R . . H15C H -0.4568 0.5230 0.3761 0.207 Uiso 1 1 calc R . . C15G C -0.5488(17) 0.5786(13) 0.3148(10) 0.177(8) Uani 1 1 d . . . H15D H -0.5385 0.5438 0.2887 0.212 Uiso 1 1 calc R . . H15E H -0.6130 0.5716 0.3199 0.212 Uiso 1 1 calc R . . C15D C -0.5396(14) 0.6517(12) 0.2938(10) 0.161(8) Uani 1 1 d . . . H15F H -0.5520 0.6522 0.2539 0.193 Uiso 1 1 calc R . . H15G H -0.5839 0.6840 0.3044 0.193 Uiso 1 1 calc R . . N16 N -0.3187(12) 0.5747(9) 0.2859(8) 0.144(5) Uani 1 1 d . . . H16 H -0.3543 0.6051 0.2643 0.173 Uiso 1 1 calc R . . C16A C -0.2531(15) 0.5275(10) 0.2630(11) 0.157(7) Uani 1 1 d . . . H16A H -0.2534 0.4807 0.2793 0.189 Uiso 1 1 calc R . . C16' C -0.149(2) 0.5539(9) 0.2790(13) 0.180(12) Uani 1 1 d . . . O16 O -0.1416(8) 0.6158(6) 0.2570(6) 0.152(5) Uani 1 1 d . . . C16B C -0.3010(16) 0.5210(12) 0.2010(9) 0.173(8) Uani 1 1 d . . . H16B H -0.3114 0.5681 0.1857 0.207 Uiso 1 1 calc R . . H16C H -0.2555 0.4978 0.1843 0.207 Uiso 1 1 calc R . . C16G C -0.397(2) 0.4816(16) 0.1834(11) 0.203(10) Uani 1 1 d . . . H16G H -0.4426 0.5095 0.1975 0.243 Uiso 1 1 calc R . . C16D C -0.437(4) 0.483(3) 0.1194(12) 0.39(3) Uani 1 1 d . . . H16D H -0.4983 0.4582 0.1090 0.584 Uiso 1 1 calc R . . H16E H -0.3922 0.4596 0.1029 0.584 Uiso 1 1 calc R . . H16F H -0.4464 0.5304 0.1067 0.584 Uiso 1 1 calc R . . C16E C -0.397(3) 0.4105(15) 0.2075(18) 0.35(3) Uani 1 1 d . . . H16H H -0.4613 0.3908 0.1952 0.529 Uiso 1 1 calc R . . H16I H -0.3787 0.4138 0.2470 0.529 Uiso 1 1 calc R . . H16J H -0.3524 0.3807 0.1958 0.529 Uiso 1 1 calc R . . N17 N -0.0819(13) 0.5177(8) 0.3066(7) 0.143(5) Uani 1 1 d . . . H17 H -0.0936 0.4792 0.3216 0.172 Uiso 1 1 calc R . . C17A C 0.0143(13) 0.5402(9) 0.3134(7) 0.123(5) Uani 1 1 d . . . H17A H 0.0197 0.5917 0.3154 0.148 Uiso 1 1 calc R . . C17' C 0.0481(12) 0.5123(9) 0.2689(8) 0.124(5) Uani 1 1 d . . . O17 O 0.0477(10) 0.4472(6) 0.2609(5) 0.149(4) Uani 1 1 d . . . C17B C 0.0635(13) 0.5044(9) 0.3714(8) 0.127(5) Uani 1 1 d . . . H17B H 0.0276 0.5188 0.3972 0.153 Uiso 1 1 calc R . . H17C H 0.0561 0.4538 0.3669 0.153 Uiso 1 1 calc R . . C17G C 0.1668(19) 0.5196(10) 0.3964(8) 0.140(7) Uani 1 1 d . . . C17D C 0.2154(15) 0.5787(10) 0.3959(8) 0.135(6) Uani 1 1 d . . . H17D H 0.1810 0.6168 0.3771 0.162 Uiso 1 1 calc R . . C17E C 0.3133(17) 0.5888(14) 0.4212(10) 0.176(8) Uani 1 1 d . . . H17E H 0.3455 0.6296 0.4160 0.211 Uiso 1 1 calc R . . C17F C 0.362(2) 0.532(2) 0.4562(11) 0.225(13) Uani 1 1 d . . . H17F H 0.4228 0.5362 0.4813 0.270 Uiso 1 1 calc R . . C17Z C 0.305(3) 0.4687(14) 0.4472(14) 0.277(19) Uani 1 1 d . . . H17Z H 0.3364 0.4279 0.4627 0.332 Uiso 1 1 calc R . . C17H C 0.206(2) 0.461(2) 0.417(2) 0.30(2) Uani 1 1 d . . . H17H H 0.1730 0.4186 0.4135 0.355 Uiso 1 1 calc R . . N18 N 0.0884(11) 0.5544(7) 0.2405(7) 0.141(5) Uani 1 1 d . . . H18 H 0.1051 0.5957 0.2535 0.169 Uiso 1 1 calc R . . C18A C 0.1071(17) 0.5357(9) 0.1877(8) 0.142(6) Uani 1 1 d . . . H18A H 0.1021 0.4845 0.1830 0.171 Uiso 1 1 calc R . . C18' C 0.204(2) 0.5571(16) 0.1892(12) 0.168(8) Uani 1 1 d . . . O18 O 0.2630(14) 0.5897(10) 0.2233(8) 0.193(7) Uani 1 1 d . . . C18B C 0.0333(16) 0.5709(11) 0.1386(10) 0.151(7) Uani 1 1 d . . . H18B H 0.0534 0.5599 0.1052 0.181 Uiso 1 1 calc R . . C18G C 0.0238(16) 0.6488(9) 0.1408(8) 0.165(7) Uani 1 1 d . . . H18C H 0.0855 0.6703 0.1435 0.248 Uiso 1 1 calc R . . H18D H 0.0020 0.6614 0.1725 0.248 Uiso 1 1 calc R . . H18E H -0.0225 0.6649 0.1079 0.248 Uiso 1 1 calc R . . C18D C -0.0638(16) 0.5387(13) 0.1319(8) 0.173(8) Uani 1 1 d . . . H18F H -0.0594 0.4887 0.1276 0.259 Uiso 1 1 calc R . . H18G H -0.1088 0.5581 0.0999 0.259 Uiso 1 1 calc R . . H18H H -0.0858 0.5486 0.1640 0.259 Uiso 1 1 calc R . . O1M O 0.2299(14) 0.5324(10) 0.1464(7) 0.205(7) Uani 1 1 d . . . C1M C 0.3305(19) 0.545(2) 0.1412(12) 0.279(18) Uani 1 1 d . . . H1M1 H 0.3375 0.5230 0.1081 0.418 Uiso 1 1 calc R . . H1M2 H 0.3767 0.5250 0.1726 0.418 Uiso 1 1 calc R . . H1M3 H 0.3417 0.5946 0.1397 0.418 Uiso 1 1 calc R . . C21 C -0.549(2) 1.0922(17) 0.0391(18) 0.38(3) Uani 1 1 d . . . H21A H -0.5261 1.0967 0.0068 0.574 Uiso 1 1 calc R . . H21B H -0.5318 1.1335 0.0616 0.574 Uiso 1 1 calc R . . H21C H -0.6185 1.0873 0.0283 0.574 Uiso 1 1 calc R . . C22 C -0.529(3) 0.968(2) 0.039(3) 0.42(5) Uani 1 1 d . . . H22A H -0.5159 0.9754 0.0043 0.627 Uiso 1 1 calc R . . H22B H -0.5969 0.9586 0.0337 0.627 Uiso 1 1 calc R . . H22C H -0.4918 0.9292 0.0579 0.627 Uiso 1 1 calc R . . C23 C -0.531(3) 1.001(4) 0.120(2) 0.45(5) Uani 1 1 d . . . H23A H -0.4987 0.9563 0.1309 0.671 Uiso 1 1 calc R . . H23B H -0.5998 0.9937 0.1115 0.671 Uiso 1 1 calc R . . H23C H -0.5114 1.0333 0.1503 0.671 Uiso 1 1 calc R . . C24 C -0.504(2) 1.0286(19) 0.0714(18) 0.216(13) Uani 1 1 d . . . O03 O -0.4080(17) 1.0411(10) 0.0760(9) 0.219(8) Uani 1 1 d . . . C04 C -0.331(2) 0.9977(14) 0.0934(13) 0.188(11) Uani 1 1 d . . . O04 O -0.3450(13) 0.9378(10) 0.1074(7) 0.204(7) Uani 1 1 d . . . N21 N -0.2473(16) 1.0274(9) 0.0951(7) 0.162(6) Uani 1 1 d . . . H21 H -0.2455 1.0704 0.0846 0.194 Uiso 1 1 calc R . . C21A C -0.1577(17) 0.9880(11) 0.1148(9) 0.150(7) Uani 1 1 d . . . H21D H -0.1698 0.9414 0.1283 0.180 Uiso 1 1 calc R . . C21' C -0.0882(15) 1.0308(10) 0.1602(12) 0.157(8) Uani 1 1 d . . . O21 O -0.0732(12) 1.0951(7) 0.1524(5) 0.176(6) Uani 1 1 d . . . C21B C -0.096(2) 0.9828(10) 0.0759(12) 0.199(10) Uani 1 1 d . . . H21E H -0.1431 0.9821 0.0399 0.239 Uiso 1 1 calc R . . H21F H -0.0657 1.0287 0.0785 0.239 Uiso 1 1 calc R . . C21G C -0.030(4) 0.9405(16) 0.0701(15) 0.33(3) Uani 1 1 d . . . H21G H 0.0305 0.9559 0.0965 0.397 Uiso 1 1 calc R . . C21D C -0.043(3) 0.8663(17) 0.0830(15) 0.308(18) Uani 1 1 d . . . H21H H 0.0133 0.8398 0.0812 0.462 Uiso 1 1 calc R . . H21I H -0.0991 0.8478 0.0568 0.462 Uiso 1 1 calc R . . H21J H -0.0513 0.8629 0.1195 0.462 Uiso 1 1 calc R . . C21E C -0.006(4) 0.934(2) 0.0114(14) 0.34(2) Uani 1 1 d . . . H21K H 0.0488 0.9035 0.0147 0.508 Uiso 1 1 calc R . . H21L H 0.0096 0.9801 -0.0001 0.508 Uiso 1 1 calc R . . H21M H -0.0609 0.9157 -0.0154 0.508 Uiso 1 1 calc R . . N22 N -0.0519(11) 1.0029(9) 0.2117(7) 0.141(5) Uani 1 1 d . . . H22 H -0.0596 0.9585 0.2158 0.169 Uiso 1 1 calc R . . C22A C -0.0012(15) 1.0428(9) 0.2600(8) 0.134(6) Uani 1 1 d . . . H22D H 0.0105 1.0912 0.2499 0.161 Uiso 1 1 calc R . . C22' C 0.0904(13) 1.0083(10) 0.2889(10) 0.147(7) Uani 1 1 d . . . O22 O 0.1004(8) 0.9453(5) 0.2954(5) 0.127(3) Uani 1 1 d . . . C22B C -0.0648(11) 1.0419(8) 0.2967(8) 0.128(5) Uani 1 1 d . . . H22E H -0.0263 1.0536 0.3337 0.154 Uiso 1 1 calc R . . H22F H -0.0884 0.9942 0.2979 0.154 Uiso 1 1 calc R . . C22G C -0.1519(14) 1.0910(10) 0.2818(9) 0.147(6) Uani 1 1 d . . . C22D C -0.2535(18) 1.0752(13) 0.2521(14) 0.235(13) Uani 1 1 d . . . H22G H -0.2670 1.0286 0.2414 0.282 Uiso 1 1 calc R . . C22E C -0.329(3) 1.120(2) 0.239(2) 0.38(3) Uani 1 1 d . . . H22H H -0.3899 1.1081 0.2164 0.461 Uiso 1 1 calc R . . C22F C -0.307(3) 1.1834(19) 0.261(3) 0.31(2) Uani 1 1 d . . . O22T O -0.385(2) 1.2273(19) 0.252(2) 0.47(3) Uani 1 1 d . . . C22Z C -0.219(3) 1.2119(18) 0.2897(15) 0.246(18) Uani 1 1 d . . . H22Z H -0.2138 1.2583 0.3021 0.296 Uiso 1 1 calc R . . C22H C -0.136(2) 1.1664(10) 0.2993(11) 0.183(9) Uani 1 1 d . . . H22I H -0.0737 1.1832 0.3159 0.220 Uiso 1 1 calc R . . N23 N 0.1551(10) 1.0571(7) 0.3093(5) 0.120(4) Uani 1 1 d . . . H23 H 0.1453 1.0992 0.2964 0.144 Uiso 1 1 calc R . . C23A C 0.2500(12) 1.0414(9) 0.3565(8) 0.124(5) Uani 1 1 d . . . H23D H 0.2545 0.9904 0.3629 0.148 Uiso 1 1 calc R . . C23' C 0.2363(12) 1.0762(11) 0.4068(8) 0.132(6) Uani 1 1 d . . . O23 O 0.2546(8) 1.1417(5) 0.4136(5) 0.128(3) Uani 1 1 d . . . C23B C 0.3391(14) 1.0651(11) 0.3431(7) 0.141(6) Uani 1 1 d . . . H23E H 0.3359 1.1164 0.3385 0.169 Uiso 1 1 calc R . . C23G C 0.3518(16) 1.0307(11) 0.2876(8) 0.172(8) Uani 1 1 d . . . H23F H 0.4093 1.0489 0.2800 0.259 Uiso 1 1 calc R . . H23G H 0.2965 1.0419 0.2576 0.259 Uiso 1 1 calc R . . H23H H 0.3572 0.9805 0.2919 0.259 Uiso 1 1 calc R . . C23D C 0.4304(13) 1.0472(11) 0.3875(9) 0.158(7) Uani 1 1 d . . . H23I H 0.4860 1.0622 0.3761 0.237 Uiso 1 1 calc R . . H23J H 0.4335 0.9972 0.3934 0.237 Uiso 1 1 calc R . . H23K H 0.4296 1.0706 0.4212 0.237 Uiso 1 1 calc R . . N24 N 0.1997(9) 1.0408(6) 0.4426(7) 0.128(4) Uani 1 1 d . . . C24A C 0.1648(14) 1.0819(8) 0.4850(8) 0.140(6) Uani 1 1 d . . . H24A H 0.2211 1.1011 0.5125 0.168 Uiso 1 1 calc R . . C24' C 0.1003(15) 1.1389(8) 0.4620(9) 0.128(6) Uani 1 1 d . . . O24 O 0.0268(11) 1.1249(6) 0.4204(6) 0.140(4) Uani 1 1 d . . . C24B C 0.1179(15) 1.0226(8) 0.5127(8) 0.149(6) Uani 1 1 d . . . H24B H 0.1336 1.0295 0.5524 0.179 Uiso 1 1 calc R . . H24C H 0.0479 1.0227 0.4981 0.179 Uiso 1 1 calc R . . C24G C 0.159(2) 0.9563(8) 0.4998(11) 0.190(10) Uani 1 1 d . . . H24D H 0.1161 0.9172 0.5019 0.228 Uiso 1 1 calc R . . H24E H 0.2217 0.9477 0.5252 0.228 Uiso 1 1 calc R . . C24D C 0.1675(15) 0.9658(7) 0.4375(10) 0.157(8) Uani 1 1 d . . . H24F H 0.2157 0.9347 0.4295 0.189 Uiso 1 1 calc R . . H24G H 0.1059 0.9595 0.4102 0.189 Uiso 1 1 calc R . . N25 N 0.1133(10) 1.2045(6) 0.4773(6) 0.117(4) Uani 1 1 d . . . C25A C 0.0489(12) 1.2627(7) 0.4521(7) 0.131(5) Uani 1 1 d . . . H25A H -0.0185 1.2475 0.4465 0.158 Uiso 1 1 calc R . . C25' C 0.0620(17) 1.2909(11) 0.3964(7) 0.129(6) Uani 1 1 d . . . O25 O 0.0016(10) 1.3328(7) 0.3737(5) 0.141(4) Uani 1 1 d . . . C25B C 0.0725(13) 1.3198(8) 0.4983(8) 0.135(6) Uani 1 1 d . . . H25B H 0.0604 1.3670 0.4833 0.162 Uiso 1 1 calc R . . H25C H 0.0365 1.3123 0.5254 0.162 Uiso 1 1 calc R . . C25G C 0.1746(16) 1.3063(9) 0.5208(8) 0.140(6) Uani 1 1 d . . . H25D H 0.1960 1.3242 0.5582 0.168 Uiso 1 1 calc R . . H25E H 0.2112 1.3300 0.4988 0.168 Uiso 1 1 calc R . . C25D C 0.1928(17) 1.2258(10) 0.5206(10) 0.158(7) Uani 1 1 d . . . H25F H 0.2539 1.2151 0.5127 0.190 Uiso 1 1 calc R . . H25G H 0.1915 1.2043 0.5554 0.190 Uiso 1 1 calc R . . N26 N 0.1366(10) 1.2704(6) 0.3832(5) 0.115(4) Uani 1 1 d . . . H26 H 0.1750 1.2403 0.4035 0.138 Uiso 1 1 calc R . . C26A C 0.1577(12) 1.2978(9) 0.3332(7) 0.119(5) Uani 1 1 d . . . H26A H 0.1419 1.3481 0.3293 0.143 Uiso 1 1 calc R . . C26' C 0.0999(16) 1.2590(10) 0.2833(9) 0.140(6) Uani 1 1 d . . . O26 O 0.1016(9) 1.1951(5) 0.2764(5) 0.141(4) Uani 1 1 d . . . C26B C 0.2602(14) 1.2873(10) 0.3341(9) 0.151(7) Uani 1 1 d . . . H26B H 0.2715 1.2369 0.3339 0.181 Uiso 1 1 calc R . . H26C H 0.2996 1.3052 0.3691 0.181 Uiso 1 1 calc R . . C26G C 0.2965(15) 1.3182(12) 0.2907(9) 0.157(7) Uani 1 1 d . . . H26G H 0.2537 1.3055 0.2545 0.189 Uiso 1 1 calc R . . C26D C 0.306(3) 1.3994(12) 0.2955(15) 0.284(19) Uani 1 1 d . . . H26D H 0.3305 1.4173 0.2663 0.426 Uiso 1 1 calc R . . H26E H 0.3492 1.4116 0.3305 0.426 Uiso 1 1 calc R . . H26F H 0.2431 1.4195 0.2927 0.426 Uiso 1 1 calc R . . C26E C 0.397(2) 1.2922(16) 0.2951(14) 0.262(16) Uani 1 1 d . . . H26H H 0.3961 1.2417 0.2934 0.394 Uiso 1 1 calc R . . H26I H 0.4391 1.3073 0.3296 0.394 Uiso 1 1 calc R . . H26J H 0.4188 1.3108 0.2652 0.394 Uiso 1 1 calc R . . N27 N 0.0344(10) 1.2988(7) 0.2478(6) 0.126(4) Uani 1 1 d . . . H27 H 0.0309 1.3423 0.2567 0.152 Uiso 1 1 calc R . . C27A C -0.0329(14) 1.2756(9) 0.1946(9) 0.132(5) Uani 1 1 d . . . H27A H -0.0542 1.2275 0.1994 0.158 Uiso 1 1 calc R . . C27' C 0.0217(18) 1.2742(10) 0.1530(11) 0.167(8) Uani 1 1 d . . . O27 O 0.0644(14) 1.3287(8) 0.1426(6) 0.203(6) Uani 1 1 d . . . C27B C -0.1204(15) 1.3220(9) 0.1800(8) 0.149(6) Uani 1 1 d . . . H27B H -0.1520 1.3203 0.2095 0.178 Uiso 1 1 calc R . . H27C H -0.0998 1.3702 0.1770 0.178 Uiso 1 1 calc R . . C27G C -0.1961(19) 1.3006(17) 0.1239(12) 0.181(9) Uani 1 1 d . . . C27D C -0.198(3) 1.3379(14) 0.0704(15) 0.249(15) Uani 1 1 d . . . H27D H -0.1518 1.3722 0.0698 0.299 Uiso 1 1 calc R . . C27E C -0.267(4) 1.321(4) 0.0230(14) 0.45(5) Uani 1 1 d . . . H27E H -0.2704 1.3473 -0.0087 0.537 Uiso 1 1 calc R . . C27F C -0.326(7) 1.271(5) 0.021(5) 0.53(10) Uani 1 1 d . . . H27F H -0.3772 1.2645 -0.0103 0.634 Uiso 1 1 calc R . . C27Z C -0.317(6) 1.237(4) 0.056(3) 0.38(5) Uani 1 1 d . . . H27Z H -0.3452 1.1935 0.0460 0.451 Uiso 1 1 calc R . . C27H C -0.265(2) 1.2442(13) 0.1223(13) 0.234(13) Uani 1 1 d . . . H27H H -0.2766 1.2185 0.1513 0.281 Uiso 1 1 calc R . . N28 N 0.0276(17) 1.2160(8) 0.1244(8) 0.191(8) Uani 1 1 d . . . H28 H -0.0088 1.1808 0.1269 0.229 Uiso 1 1 calc R . . C28A C 0.097(3) 1.209(2) 0.0868(11) 0.252(18) Uani 1 1 d D . . H28A H 0.1111 1.2570 0.0767 0.303 Uiso 1 1 calc R . . C28' C 0.019(2) 1.180(2) 0.0385(13) 0.32(2) Uani 1 1 d D . . O28 O 0.043(5) 1.185(4) -0.0053(17) 0.77(8) Uani 1 1 d D . . C28B C 0.206(3) 1.169(2) 0.111(3) 0.35(3) Uani 1 1 d . . . H28B H 0.2309 1.1648 0.0785 0.423 Uiso 1 1 calc R . . C28G C 0.162(4) 1.105(3) 0.113(2) 0.40(4) Uani 1 1 d . . . H28C H 0.1305 1.0898 0.0767 0.600 Uiso 1 1 calc R . . H28D H 0.1150 1.1105 0.1341 0.600 Uiso 1 1 calc R . . H28E H 0.2100 1.0715 0.1312 0.600 Uiso 1 1 calc R . . C28D C 0.280(4) 1.223(5) 0.151(2) 0.65(9) Uani 1 1 d . . . H28F H 0.2982 1.2594 0.1288 0.968 Uiso 1 1 calc R . . H28G H 0.3367 1.1985 0.1710 0.968 Uiso 1 1 calc R . . H28H H 0.2486 1.2445 0.1761 0.968 Uiso 1 1 calc R . . O2M O -0.076(2) 1.1798(17) 0.0244(9) 0.291(16) Uani 1 1 d D . . C2M C -0.168(3) 1.1588(17) -0.0211(11) 0.34(3) Uani 1 1 d . . . H2M1 H -0.2247 1.1712 -0.0096 0.510 Uiso 1 1 calc R . . H2M2 H -0.1675 1.1090 -0.0273 0.510 Uiso 1 1 calc R . . H2M3 H -0.1688 1.1833 -0.0546 0.510 Uiso 1 1 calc R . . O1W O -0.1727(12) 1.3898(8) 0.3496(9) 0.234(8) Uani 1 1 d . . . O2W O -0.1499(15) 1.0756(13) 0.4318(8) 0.269(9) Uani 1 1 d . . . O3W O -0.3436(14) 1.3020(12) 0.3608(9) 0.342(8) Uani 1 1 d . . . 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 C11 0.123(17) 0.33(4) 0.175(19) 0.05(2) 0.008(15) 0.00(2) C12 0.124(14) 0.25(2) 0.172(17) -0.042(17) 0.051(13) -0.056(15) C13 0.33(4) 0.161(19) 0.27(3) 0.08(2) -0.09(3) -0.07(2) C14 0.124(14) 0.141(15) 0.166(17) 0.024(14) 0.035(13) -0.004(11) O01 0.123(9) 0.130(9) 0.182(11) 0.001(9) -0.006(8) -0.013(7) C02 0.138(19) 0.19(3) 0.19(3) 0.08(2) 0.065(18) 0.05(2) O02 0.150(10) 0.107(8) 0.153(10) 0.004(8) 0.010(8) -0.008(7) N11 0.134(13) 0.126(12) 0.159(14) 0.014(10) -0.008(10) 0.019(10) C11A 0.121(12) 0.090(9) 0.167(14) -0.009(10) 0.058(12) -0.008(8) C11' 0.126(11) 0.073(8) 0.123(11) -0.012(7) 0.051(9) -0.018(7) O11 0.138(8) 0.072(5) 0.149(8) -0.010(5) 0.047(7) 0.000(5) C11B 0.20(2) 0.128(15) 0.19(2) -0.034(15) 0.098(18) -0.004(14) C11G 0.21(2) 0.109(13) 0.156(16) -0.008(12) 0.075(15) -0.009(13) C11D 0.30(3) 0.120(15) 0.157(17) 0.008(13) 0.058(18) 0.011(17) C11E 0.37(4) 0.18(2) 0.166(18) -0.026(17) 0.15(2) 0.01(2) N12 0.112(9) 0.088(7) 0.117(8) 0.010(6) 0.041(7) 0.000(6) C12A 0.102(11) 0.127(12) 0.130(12) 0.013(10) 0.039(10) -0.005(9) C12' 0.128(14) 0.126(14) 0.140(13) -0.019(11) 0.051(11) 0.012(11) O12 0.141(9) 0.078(6) 0.165(9) -0.004(6) 0.030(7) -0.010(5) C12B 0.139(14) 0.127(12) 0.142(13) -0.004(10) 0.073(12) 0.012(10) C12G 0.121(12) 0.093(10) 0.135(12) -0.010(9) 0.042(10) -0.015(9) C12D 0.136(15) 0.150(16) 0.160(18) -0.029(14) 0.035(14) -0.014(12) C12E 0.151(19) 0.126(15) 0.22(2) -0.016(15) 0.091(18) -0.039(15) C12F 0.166(19) 0.123(15) 0.157(18) -0.009(13) 0.070(16) 0.022(13) O12T 0.157(11) 0.248(16) 0.132(9) 0.015(10) 0.013(8) 0.061(11) C12Z 0.18(2) 0.107(13) 0.20(2) -0.037(13) 0.095(17) -0.023(13) C12H 0.126(14) 0.131(13) 0.132(14) -0.008(11) 0.032(12) -0.016(11) N13 0.120(10) 0.087(7) 0.152(10) 0.004(7) 0.038(9) -0.012(7) C13A 0.115(12) 0.107(11) 0.151(13) 0.013(10) 0.035(11) 0.007(9) C13' 0.121(14) 0.118(14) 0.167(16) 0.011(12) 0.020(12) 0.020(11) O13 0.149(9) 0.119(8) 0.132(8) -0.015(7) 0.034(7) -0.014(7) C13B 0.159(17) 0.149(15) 0.142(14) -0.034(13) 0.043(13) -0.013(13) C13G 0.159(18) 0.19(2) 0.159(16) -0.021(15) -0.023(14) 0.021(15) C13D 0.21(2) 0.185(19) 0.173(17) 0.000(15) 0.111(17) -0.002(17) N14 0.108(10) 0.118(10) 0.156(12) 0.000(9) 0.032(9) 0.001(8) C14A 0.116(12) 0.103(11) 0.170(15) 0.002(10) 0.041(11) 0.017(9) C14' 0.125(16) 0.150(17) 0.192(19) 0.006(15) 0.073(16) 0.035(13) O14 0.132(10) 0.167(11) 0.147(9) -0.004(8) 0.050(8) -0.003(8) C14B 0.170(17) 0.097(11) 0.189(17) -0.011(11) 0.078(14) 0.018(11) C14G 0.25(3) 0.137(18) 0.37(4) -0.03(2) 0.21(3) -0.002(17) C14D 0.165(16) 0.097(11) 0.203(18) -0.027(12) 0.074(15) 0.001(11) N15 0.177(16) 0.127(12) 0.150(12) 0.013(10) 0.053(12) -0.002(12) C15A 0.144(16) 0.20(2) 0.130(15) -0.005(16) 0.042(13) 0.026(16) C15' 0.16(2) 0.137(16) 0.22(3) -0.001(19) 0.03(2) 0.020(13) O15 0.213(16) 0.201(15) 0.170(12) 0.016(12) 0.027(11) 0.045(13) C15B 0.161(18) 0.123(14) 0.26(3) 0.032(15) 0.11(2) -0.024(12) C15G 0.150(18) 0.18(2) 0.182(19) 0.025(16) 0.019(16) 0.009(15) C15D 0.118(14) 0.158(19) 0.21(2) -0.032(16) 0.051(14) -0.046(13) N16 0.134(13) 0.140(12) 0.153(12) -0.004(11) 0.030(11) -0.030(10) C16A 0.158(17) 0.103(12) 0.23(2) 0.013(14) 0.087(18) 0.002(12) C16' 0.26(3) 0.074(10) 0.27(3) -0.026(13) 0.18(3) -0.050(13) O16 0.116(8) 0.094(7) 0.222(13) -0.005(8) 0.001(8) -0.005(6) C16B 0.168(19) 0.19(2) 0.135(15) 0.011(14) 0.001(14) -0.066(16) C16G 0.18(2) 0.19(2) 0.19(2) -0.034(19) -0.021(18) 0.02(2) C16D 0.53(7) 0.43(7) 0.15(2) -0.11(3) 0.01(3) 0.04(5) C16E 0.49(6) 0.13(2) 0.37(5) 0.04(3) -0.01(4) -0.11(3) N17 0.156(14) 0.088(9) 0.194(16) -0.002(9) 0.060(12) 0.008(9) C17A 0.117(12) 0.121(12) 0.137(12) 0.030(10) 0.044(11) 0.009(10) C17' 0.137(13) 0.089(10) 0.157(15) 0.007(10) 0.058(12) -0.012(9) O17 0.207(12) 0.084(6) 0.155(9) 0.007(7) 0.050(9) 0.002(7) C17B 0.113(12) 0.106(11) 0.158(15) 0.011(10) 0.030(11) -0.004(9) C17G 0.21(2) 0.085(10) 0.144(14) -0.009(10) 0.077(15) -0.011(13) C17D 0.147(16) 0.106(12) 0.165(16) 0.020(11) 0.063(13) 0.013(11) C17E 0.125(16) 0.19(2) 0.21(2) -0.003(18) 0.032(16) -0.030(15) C17F 0.19(3) 0.26(3) 0.19(2) 0.07(2) 0.002(19) 0.07(3) C17Z 0.38(5) 0.127(19) 0.27(3) 0.08(2) -0.01(3) -0.09(3) C17H 0.15(2) 0.22(3) 0.47(7) 0.03(4) 0.02(3) -0.08(2) N18 0.161(12) 0.098(9) 0.175(13) 0.003(9) 0.066(10) 0.000(8) C18A 0.19(2) 0.093(10) 0.162(15) 0.007(10) 0.086(15) 0.028(12) C18' 0.17(2) 0.21(2) 0.15(2) 0.024(18) 0.076(19) 0.039(18) O18 0.187(16) 0.206(16) 0.191(16) -0.046(13) 0.059(13) -0.020(12) C18B 0.138(16) 0.140(16) 0.183(19) 0.000(14) 0.057(14) -0.009(12) C18G 0.23(2) 0.106(13) 0.149(15) -0.020(11) 0.038(14) -0.002(13) C18D 0.18(2) 0.19(2) 0.136(15) -0.023(15) 0.024(14) -0.015(18) O1M 0.220(17) 0.222(17) 0.183(13) -0.035(12) 0.071(13) 0.044(14) C1M 0.16(2) 0.48(5) 0.23(3) 0.02(3) 0.11(2) 0.01(3) C21 0.22(3) 0.22(3) 0.59(7) 0.13(4) -0.08(4) 0.08(3) C22 0.25(4) 0.20(4) 0.65(12) 0.12(5) -0.15(6) -0.01(3) C23 0.26(5) 0.75(13) 0.35(5) 0.25(8) 0.12(4) 0.19(6) C24 0.13(2) 0.19(3) 0.29(4) 0.00(3) 0.00(2) -0.01(2) O03 0.177(17) 0.161(14) 0.29(2) 0.066(14) 0.011(16) 0.021(13) C04 0.18(2) 0.121(17) 0.25(3) 0.029(18) 0.03(2) -0.034(17) O04 0.226(17) 0.186(15) 0.172(13) 0.014(11) 0.004(11) -0.056(13) N21 0.164(16) 0.113(11) 0.171(14) 0.009(10) -0.021(12) 0.020(12) C21A 0.178(19) 0.126(15) 0.167(16) -0.024(13) 0.081(16) -0.040(14) C21' 0.148(16) 0.094(11) 0.22(2) -0.051(14) 0.030(16) -0.050(11) O21 0.246(16) 0.118(9) 0.137(9) -0.003(8) 0.003(10) -0.038(10) C21B 0.26(3) 0.075(11) 0.26(3) 0.018(14) 0.06(2) -0.009(13) C21G 0.61(8) 0.13(2) 0.31(4) 0.07(2) 0.23(4) 0.16(3) C21D 0.40(5) 0.20(3) 0.31(4) 0.00(3) 0.06(3) 0.12(3) C21E 0.59(7) 0.27(4) 0.24(3) -0.03(3) 0.26(4) 0.03(4) N22 0.130(12) 0.133(12) 0.147(12) -0.023(11) 0.014(10) -0.003(9) C22A 0.151(16) 0.092(10) 0.171(17) -0.020(11) 0.063(14) -0.012(10) C22' 0.099(11) 0.090(11) 0.25(2) 0.005(13) 0.051(13) -0.006(9) O22 0.125(8) 0.092(6) 0.160(9) -0.008(6) 0.032(7) -0.011(6) C22B 0.119(11) 0.083(9) 0.171(14) -0.019(9) 0.019(11) 0.011(8) C22G 0.121(13) 0.129(14) 0.185(17) 0.018(12) 0.031(12) 0.039(11) C22D 0.125(17) 0.152(19) 0.40(4) -0.08(2) 0.02(2) -0.002(14) C22E 0.20(3) 0.22(3) 0.66(9) -0.15(5) -0.01(4) 0.11(3) C22F 0.26(4) 0.14(3) 0.51(8) -0.01(4) 0.05(5) 0.09(3) O22T 0.26(3) 0.36(4) 0.74(7) -0.04(4) 0.04(4) 0.21(3) C22Z 0.23(3) 0.16(3) 0.31(4) -0.05(2) -0.01(3) 0.07(3) C22H 0.24(2) 0.088(11) 0.25(3) -0.016(14) 0.11(2) 0.023(13) N23 0.123(10) 0.114(9) 0.114(8) -0.004(7) 0.014(8) 0.012(8) C23A 0.120(12) 0.095(10) 0.167(14) 0.010(10) 0.057(12) -0.007(8) C23' 0.112(12) 0.142(16) 0.156(16) 0.027(13) 0.058(11) 0.025(11) O23 0.151(9) 0.073(6) 0.157(9) 0.005(6) 0.036(7) -0.004(5) C23B 0.131(14) 0.145(15) 0.139(13) -0.002(12) 0.024(12) 0.016(11) C23G 0.21(2) 0.139(16) 0.187(17) -0.036(14) 0.085(16) 0.005(15) C23D 0.115(13) 0.146(15) 0.196(19) -0.005(14) 0.012(13) 0.009(11) N24 0.116(9) 0.089(8) 0.185(13) -0.009(8) 0.050(9) 0.001(7) C24A 0.177(16) 0.090(10) 0.166(15) -0.005(10) 0.069(13) 0.035(10) C24' 0.161(17) 0.074(9) 0.151(15) 0.012(9) 0.047(13) 0.048(10) O24 0.174(12) 0.102(7) 0.143(9) -0.004(7) 0.039(9) 0.009(7) C24B 0.198(19) 0.087(10) 0.178(16) 0.004(11) 0.078(15) -0.018(11) C24G 0.30(3) 0.046(7) 0.25(3) 0.003(11) 0.11(2) 0.021(11) C24D 0.192(18) 0.048(7) 0.25(2) -0.006(10) 0.093(17) -0.033(9) N25 0.118(10) 0.074(7) 0.160(11) 0.010(7) 0.040(8) 0.016(6) C25A 0.134(12) 0.074(8) 0.186(15) -0.034(9) 0.042(11) 0.029(8) C25' 0.158(17) 0.143(16) 0.112(12) -0.025(11) 0.079(13) -0.047(13) O25 0.150(11) 0.125(9) 0.151(10) 0.010(8) 0.044(8) 0.019(8) C25B 0.133(14) 0.085(9) 0.189(16) -0.035(10) 0.048(13) -0.001(9) C25G 0.167(18) 0.108(12) 0.136(13) 0.002(10) 0.026(12) 0.013(11) C25D 0.156(18) 0.114(13) 0.22(2) 0.029(14) 0.069(18) 0.020(12) N26 0.140(10) 0.100(8) 0.121(8) -0.009(7) 0.061(8) -0.013(7) C26A 0.133(13) 0.107(10) 0.132(12) -0.004(10) 0.060(11) -0.005(9) C26' 0.165(17) 0.104(13) 0.162(16) 0.010(12) 0.064(13) 0.029(12) O26 0.190(11) 0.077(6) 0.145(9) 0.009(6) 0.028(8) 0.015(6) C26B 0.168(17) 0.125(14) 0.192(18) 0.002(13) 0.103(15) 0.015(12) C26G 0.142(16) 0.183(19) 0.157(16) -0.011(14) 0.058(14) -0.004(13) C26D 0.44(5) 0.097(15) 0.40(4) 0.01(2) 0.25(4) -0.06(2) C26E 0.23(3) 0.24(3) 0.36(4) 0.13(3) 0.15(3) 0.03(2) N27 0.127(11) 0.091(8) 0.153(12) -0.009(8) 0.023(9) -0.007(7) C27A 0.132(14) 0.097(11) 0.166(16) 0.011(11) 0.040(13) -0.006(10) C27' 0.19(2) 0.081(11) 0.21(2) -0.012(13) 0.026(17) -0.013(12) O27 0.31(2) 0.135(11) 0.180(12) -0.005(10) 0.097(12) -0.047(12) C27B 0.179(18) 0.091(10) 0.168(16) -0.003(10) 0.032(14) 0.020(11) C27G 0.17(2) 0.18(2) 0.18(2) -0.02(2) 0.019(18) 0.004(18) C27D 0.38(5) 0.13(2) 0.24(3) 0.02(2) 0.09(3) 0.01(2) C27E 0.48(9) 0.60(11) 0.13(2) 0.04(4) -0.14(4) -0.23(7) C27F 0.24(6) 0.32(8) 0.8(2) 0.08(11) -0.18(11) 0.05(6) C27Z 0.28(7) 0.44(13) 0.30(6) -0.18(8) -0.10(5) -0.06(8) C27H 0.22(3) 0.127(17) 0.29(3) 0.04(2) -0.03(2) 0.009(18) N28 0.31(3) 0.089(10) 0.198(17) -0.019(10) 0.117(18) -0.023(12) C28A 0.26(4) 0.38(6) 0.126(17) -0.01(3) 0.07(2) -0.06(4) C28' 0.41(8) 0.27(4) 0.26(5) 0.14(4) 0.08(6) 0.03(5) O28 1.07(14) 1.09(16) 0.27(4) -0.22(6) 0.38(6) -0.69(13) C28B 0.17(3) 0.20(3) 0.65(10) 0.03(5) 0.05(4) 0.03(3) C28G 0.59(10) 0.23(5) 0.53(8) -0.11(5) 0.42(8) -0.15(6) C28D 0.50(9) 1.1(2) 0.33(7) -0.37(11) 0.19(7) -0.53(13) O2M 0.32(3) 0.38(4) 0.146(15) -0.001(19) 0.029(18) 0.18(3) C2M 0.54(7) 0.23(3) 0.137(19) -0.03(2) -0.10(3) 0.05(4) O1W 0.192(14) 0.127(10) 0.36(2) 0.029(13) 0.033(15) 0.042(10) O2W 0.254(18) 0.32(3) 0.250(18) -0.064(18) 0.096(15) -0.048(17) O3W 0.262(17) 0.39(2) 0.394(19) -0.086(16) 0.121(15) 0.026(15) _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 C11 C14 1.52(3) . ? C12 C14 1.46(2) . ? C13 C14 1.60(3) . ? C14 O01 1.51(2) . ? O01 C02 1.42(2) . ? C02 O02 1.14(3) . ? C02 N11 1.29(3) . ? N11 C11A 1.50(2) . ? C11A C11' 1.515(19) . ? C11A C11B 1.50(2) . ? C11' O11 1.207(14) . ? C11' N12 1.344(17) . ? C11B C11G 1.54(3) . ? C11G C11D 1.49(3) . ? C11G C11E 1.56(3) . ? N12 C12A 1.432(17) . ? C12A C12B 1.58(2) . ? C12A C12' 1.54(2) . ? C12' O12 1.24(2) . ? C12' N13 1.32(2) . ? C12B C12G 1.60(2) . ? C12G C12H 1.25(2) . ? C12G C12D 1.39(2) . ? C12D C12E 1.38(3) . ? C12E C12F 1.31(3) . ? C12F C12Z 1.35(3) . ? C12F O12T 1.47(2) . ? C12Z C12H 1.39(3) . ? N13 C13A 1.475(19) . ? C13A C13' 1.49(2) . ? C13A C13B 1.56(2) . ? C13' O13 1.27(2) . ? C13' N14 1.36(2) . ? C13B C13G 1.55(2) . ? C13B C13D 1.51(2) . ? N14 C14D 1.43(2) . ? N14 C14A 1.49(2) . ? C14A C14B 1.54(2) . ? C14A C14' 1.53(3) . ? C14' O14 1.28(2) . ? C14' N15 1.34(3) . ? C14B C14G 1.51(3) . ? C14G C14D 1.51(2) . ? N15 C15D 1.47(2) . ? N15 C15A 1.48(2) . ? C15A C15' 1.41(3) . ? C15A C15B 1.56(3) . ? C15' O15 1.30(3) . ? C15' N16 1.36(3) . ? C15B C15G 1.47(3) . ? C15G C15D 1.50(3) . ? N16 C16A 1.52(2) . ? C16A C16B 1.53(3) . ? C16A C16' 1.52(3) . ? C16' N17 1.24(3) . ? C16' O16 1.32(2) . ? C16B C16G 1.52(3) . ? C16G C16E 1.48(3) . ? C16G C16D 1.56(4) . ? N17 C17A 1.41(2) . ? C17A C17' 1.44(2) . ? C17A C17B 1.59(2) . ? C17' O17 1.252(17) . ? C17' N18 1.306(19) . ? C17B C17G 1.47(2) . ? C17G C17H 1.29(4) . ? C17G C17D 1.32(2) . ? C17D C17E 1.39(3) . ? C17E C17F 1.44(3) . ? C17F C17Z 1.44(4) . ? C17Z C17H 1.42(4) . ? N18 C18A 1.47(2) . ? C18A C18' 1.44(3) . ? C18A C18B 1.54(3) . ? C18' O18 1.20(3) . ? C18' O1M 1.31(3) . ? C18B C18D 1.49(2) . ? C18B C18G 1.49(2) . ? O1M C1M 1.50(3) . ? C21 C24 1.50(4) . ? C22 C24 1.39(5) . ? C23 C24 1.48(5) . ? C24 O03 1.37(3) . ? O03 C04 1.35(3) . ? C04 O04 1.22(3) . ? C04 N21 1.32(3) . ? N21 C21A 1.45(2) . ? C21A C21B 1.48(3) . ? C21A C21' 1.53(3) . ? C21' O21 1.27(2) . ? C21' N22 1.37(3) . ? C21B C21G 1.29(4) . ? C21G C21D 1.47(4) . ? C21G C21E 1.61(4) . ? N22 C22A 1.45(2) . ? C22A C22B 1.46(2) . ? C22A C22' 1.47(2) . ? C22' O22 1.211(18) . ? C22' N23 1.31(2) . ? C22B C22G 1.52(2) . ? C22G C22D 1.48(3) . ? C22G C22H 1.50(3) . ? C22D C22E 1.35(3) . ? C22E C22F 1.33(5) . ? C22F O22T 1.36(3) . ? C22F C22Z 1.38(5) . ? C22Z C22H 1.44(3) . ? N23 C23A 1.574(19) . ? C23A C23' 1.49(2) . ? C23A C23B 1.47(2) . ? C23' O23 1.27(2) . ? C23' N24 1.34(2) . ? C23B C23D 1.51(2) . ? C23B C23G 1.60(2) . ? N24 C24D 1.492(17) . ? N24 C24A 1.51(2) . ? C24A C24' 1.44(2) . ? C24A C24B 1.57(2) . ? C24' N25 1.303(19) . ? C24' O24 1.30(2) . ? C24B C24G 1.46(2) . ? C24G C24D 1.62(3) . ? N25 C25A 1.468(17) . ? N25 C25D 1.41(2) . ? C25A C25B 1.56(2) . ? C25A C25' 1.56(2) . ? C25' O25 1.20(2) . ? C25' N26 1.26(2) . ? C25B C25G 1.44(2) . ? C25G C25D 1.55(2) . ? N26 C26A 1.466(18) . ? C26A C26B 1.47(2) . ? C26A C26' 1.50(2) . ? C26' O26 1.227(19) . ? C26' N27 1.34(2) . ? C26B C26G 1.45(2) . ? C26G C26D 1.55(3) . ? C26G C26E 1.49(3) . ? N27 C27A 1.49(2) . ? C27A C27' 1.47(3) . ? C27A C27B 1.49(2) . ? C27' O27 1.26(2) . ? C27' N28 1.33(2) . ? C27B C27G 1.58(3) . ? C27G C27D 1.52(4) . ? C27G C27H 1.45(3) . ? C27D C27E 1.37(4) . ? C27E C27F 1.26(15) . ? C27F C27Z 1.06(19) . ? C27Z C27H 1.65(6) . ? N28 C28A 1.56(3) . ? C28A C28' 1.514(19) . ? C28A C28B 1.69(5) . ? C28' O28 1.237(19) . ? C28' O2M 1.322(19) . ? C28B C28G 1.37(5) . ? C28B C28D 1.62(6) . ? O2M C2M 1.54(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 C12 C14 O01 108.8(18) . . ? C12 C14 C11 110.6(19) . . ? O01 C14 C11 110.6(17) . . ? C12 C14 C13 118(2) . . ? O01 C14 C13 103.5(16) . . ? C11 C14 C13 105(2) . . ? C02 O01 C14 122(2) . . ? O02 C02 N11 136(3) . . ? O02 C02 O01 121(3) . . ? N11 C02 O01 103(2) . . ? C02 N11 C11A 118.2(18) . . ? C11' C11A C11B 115.5(15) . . ? C11' C11A N11 105.4(14) . . ? C11B C11A N11 106.3(16) . . ? O11 C11' N12 127.1(14) . . ? O11 C11' C11A 118.9(14) . . ? N12 C11' C11A 114.0(12) . . ? C11A C11B C11G 115.6(18) . . ? C11B C11G C11D 111.6(19) . . ? C11B C11G C11E 109.3(19) . . ? C11D C11G C11E 107.2(19) . . ? C11' N12 C12A 117.6(12) . . ? N12 C12A C12B 112.6(14) . . ? N12 C12A C12' 111.3(14) . . ? C12B C12A C12' 106.7(13) . . ? O12 C12' N13 128.2(18) . . ? O12 C12' C12A 117.9(17) . . ? N13 C12' C12A 113.0(17) . . ? C12A C12B C12G 113.2(13) . . ? C12H C12G C12D 128(2) . . ? C12H C12G C12B 117.0(18) . . ? C12D C12G C12B 114.5(17) . . ? C12G C12D C12E 112.2(19) . . ? C12F C12E C12D 122(2) . . ? C12E C12F C12Z 121(2) . . ? C12E C12F O12T 121(2) . . ? C12Z C12F O12T 117(2) . . ? C12F C12Z C12H 118(2) . . ? C12G C12H C12Z 117(2) . . ? C12' N13 C13A 124.4(14) . . ? C13' C13A N13 103.1(14) . . ? C13' C13A C13B 112.2(16) . . ? N13 C13A C13B 115.3(15) . . ? O13 C13' N14 117.4(19) . . ? O13 C13' C13A 120.6(18) . . ? N14 C13' C13A 122.0(19) . . ? C13G C13B C13D 114(2) . . ? C13G C13B C13A 108.6(16) . . ? C13D C13B C13A 104.5(16) . . ? C13' N14 C14D 126.7(17) . . ? C13' N14 C14A 117.3(15) . . ? C14D N14 C14A 115.6(15) . . ? C14B C14A C14' 108.3(16) . . ? C14B C14A N14 99.9(14) . . ? C14' C14A N14 111.4(14) . . ? O14 C14' N15 122(2) . . ? O14 C14' C14A 119(2) . . ? N15 C14' C14A 119(2) . . ? C14A C14B C14G 102.9(16) . . ? C14D C14G C14B 104.5(19) . . ? N14 C14D C14G 99.4(16) . . ? C14' N15 C15D 127(2) . . ? C14' N15 C15A 120(2) . . ? C15D N15 C15A 113.2(18) . . ? C15' C15A N15 116(2) . . ? C15' C15A C15B 111(2) . . ? N15 C15A C15B 100.4(17) . . ? O15 C15' N16 114(2) . . ? O15 C15' C15A 124(3) . . ? N16 C15' C15A 122(2) . . ? C15A C15B C15G 103.8(19) . . ? C15D C15G C15B 107(2) . . ? N15 C15D C15G 103(2) . . ? C15' N16 C16A 123(2) . . ? C16B C16A N16 106.3(19) . . ? C16B C16A C16' 115.8(19) . . ? N16 C16A C16' 111.5(18) . . ? N17 C16' O16 126(2) . . ? N17 C16' C16A 121.8(18) . . ? O16 C16' C16A 112(3) . . ? C16G C16B C16A 117.3(19) . . ? C16B C16G C16E 116(2) . . ? C16B C16G C16D 111(3) . . ? C16E C16G C16D 113(3) . . ? C16' N17 C17A 119.3(18) . . ? N17 C17A C17' 108.5(16) . . ? N17 C17A C17B 99.1(14) . . ? C17' C17A C17B 113.4(14) . . ? O17 C17' N18 120.0(17) . . ? O17 C17' C17A 120.2(16) . . ? N18 C17' C17A 119.5(15) . . ? C17G C17B C17A 116.9(15) . . ? C17H C17G C17D 124(3) . . ? C17H C17G C17B 106(2) . . ? C17D C17G C17B 129(2) . . ? C17G C17D C17E 126(2) . . ? C17D C17E C17F 116(2) . . ? C17E C17F C17Z 111(3) . . ? C17H C17Z C17F 128(3) . . ? C17G C17H C17Z 113(3) . . ? C17' N18 C18A 124.3(15) . . ? C18' C18A N18 108.5(19) . . ? C18' C18A C18B 110.3(18) . . ? N18 C18A C18B 111.6(15) . . ? O18 C18' O1M 118(3) . . ? O18 C18' C18A 131(3) . . ? O1M C18' C18A 111(3) . . ? C18D C18B C18G 108.7(19) . . ? C18D C18B C18A 109.3(18) . . ? C18G C18B C18A 116.8(19) . . ? C18' O1M C1M 120(2) . . ? O03 C24 C23 118(4) . . ? O03 C24 C21 100(3) . . ? C23 C24 C21 125(4) . . ? O03 C24 C22 107(4) . . ? C23 C24 C22 96(4) . . ? C21 C24 C22 110(4) . . ? C04 O03 C24 129(2) . . ? O04 C04 N21 127(3) . . ? O04 C04 O03 119(3) . . ? N21 C04 O03 114(2) . . ? C04 N21 C21A 120(2) . . ? C21B C21A C21' 98.4(18) . . ? C21B C21A N21 116(2) . . ? C21' C21A N21 108.5(17) . . ? O21 C21' N22 118.9(19) . . ? O21 C21' C21A 120(2) . . ? N22 C21' C21A 120.5(18) . . ? C21G C21B C21A 135(3) . . ? C21B C21G C21D 115(4) . . ? C21B C21G C21E 120(3) . . ? C21D C21G C21E 102(3) . . ? C21' N22 C22A 124.7(16) . . ? C22B C22A N22 105.5(15) . . ? C22B C22A C22' 107.9(17) . . ? N22 C22A C22' 111.1(16) . . ? O22 C22' N23 126.8(19) . . ? O22 C22' C22A 124.4(17) . . ? N23 C22' C22A 108.7(16) . . ? C22A C22B C22G 116.4(16) . . ? C22D C22G C22H 113.4(18) . . ? C22D C22G C22B 129.1(19) . . ? C22H C22G C22B 117.5(19) . . ? C22E C22D C22G 128(3) . . ? C22F C22E C22D 113(4) . . ? O22T C22F C22E 113(5) . . ? O22T C22F C22Z 116(4) . . ? C22E C22F C22Z 131(3) . . ? C22F C22Z C22H 117(3) . . ? C22Z C22H C22G 118(2) . . ? C22' N23 C23A 122.4(15) . . ? C23' C23A C23B 112.2(15) . . ? C23' C23A N23 105.8(13) . . ? C23B C23A N23 113.2(14) . . ? O23 C23' N24 120.3(18) . . ? O23 C23' C23A 118.6(16) . . ? N24 C23' C23A 120.9(18) . . ? C23A C23B C23D 113.1(17) . . ? C23A C23B C23G 112.5(16) . . ? C23D C23B C23G 105.9(16) . . ? C23' N24 C24D 126.2(17) . . ? C23' N24 C24A 118.6(14) . . ? C24D N24 C24A 113.6(15) . . ? C24' C24A N24 113.8(16) . . ? C24' C24A C24B 114.5(16) . . ? N24 C24A C24B 101.8(13) . . ? N25 C24' O24 117.0(14) . . ? N25 C24' C24A 125(2) . . ? O24 C24' C24A 117.7(16) . . ? C24G C24B C24A 106.1(16) . . ? C24B C24G C24D 105.1(16) . . ? N24 C24D C24G 97.3(15) . . ? C24' N25 C25A 124.7(16) . . ? C24' N25 C25D 121.7(15) . . ? C25A N25 C25D 113.6(14) . . ? N25 C25A C25B 102.5(14) . . ? N25 C25A C25' 115.7(15) . . ? C25B C25A C25' 112.1(14) . . ? O25 C25' N26 129.3(17) . . ? O25 C25' C25A 114.2(16) . . ? N26 C25' C25A 116(2) . . ? C25G C25B C25A 99.4(13) . . ? C25B C25G C25D 109.1(17) . . ? N25 C25D C25G 100.6(16) . . ? C25' N26 C26A 120.0(15) . . ? N26 C26A C26B 111.8(15) . . ? N26 C26A C26' 110.4(14) . . ? C26B C26A C26' 105.7(15) . . ? O26 C26' N27 120(2) . . ? O26 C26' C26A 125.3(19) . . ? N27 C26' C26A 114.2(16) . . ? C26A C26B C26G 119.2(18) . . ? C26D C26G C26B 112.5(19) . . ? C26D C26G C26E 105(2) . . ? C26B C26G C26E 109.8(19) . . ? C26' N27 C27A 126.8(15) . . ? C27' C27A C27B 114.0(18) . . ? C27' C27A N27 107.8(16) . . ? C27B C27A N27 110.1(16) . . ? O27 C27' N28 118(3) . . ? O27 C27' C27A 120.9(19) . . ? N28 C27' C27A 122(2) . . ? C27G C27B C27A 113.4(17) . . ? C27D C27G C27B 121(3) . . ? C27D C27G C27H 118(3) . . ? C27B C27G C27H 121(3) . . ? C27E C27D C27G 120(4) . . ? C27F C27E C27D 122(7) . . ? C27Z C27F C27E 119(9) . . ? C27F C27Z C27H 135(10) . . ? C27G C27H C27Z 102(4) . . ? C27' N28 C28A 123(2) . . ? C28' C28A N28 94(2) . . ? C28' C28A C28B 122(4) . . ? N28 C28A C28B 120(3) . . ? O28 C28' O2M 106(4) . . ? O28 C28' C28A 112(3) . . ? O2M C28' C28A 135(4) . . ? C28G C28B C28D 140(6) . . ? C28G C28B C28A 91(4) . . ? C28D C28B C28A 109(4) . . ? C28' O2M C2M 145(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 C12 C14 O01 C02 -56(3) . . . . ? C11 C14 O01 C02 65(2) . . . . ? C13 C14 O01 C02 177(2) . . . . ? C14 O01 C02 O02 -5(3) . . . . ? C14 O01 C02 N11 171.8(18) . . . . ? O02 C02 N11 C11A -7(4) . . . . ? O01 C02 N11 C11A 177.4(14) . . . . ? C02 N11 C11A C11' -134.9(19) . . . . ? C02 N11 C11A C11B 102(2) . . . . ? C11B C11A C11' O11 69(2) . . . . ? N11 C11A C11' O11 -47.8(18) . . . . ? C11B C11A C11' N12 -109.8(17) . . . . ? N11 C11A C11' N12 133.3(14) . . . . ? C11' C11A C11B C11G 67(2) . . . . ? N11 C11A C11B C11G -176.9(16) . . . . ? C11A C11B C11G C11D 70(2) . . . . ? C11A C11B C11G C11E -171.8(18) . . . . ? O11 C11' N12 C12A 9(2) . . . . ? C11A C11' N12 C12A -172.0(13) . . . . ? C11' N12 C12A C12B 101.3(16) . . . . ? C11' N12 C12A C12' -138.9(14) . . . . ? N12 C12A C12' O12 -41(2) . . . . ? C12B C12A C12' O12 82.3(18) . . . . ? N12 C12A C12' N13 149.2(14) . . . . ? C12B C12A C12' N13 -87.6(16) . . . . ? N12 C12A C12B C12G -57.8(19) . . . . ? C12' C12A C12B C12G 179.9(14) . . . . ? C12A C12B C12G C12H 76(2) . . . . ? C12A C12B C12G C12D -98.4(17) . . . . ? C12H C12G C12D C12E 6(3) . . . . ? C12B C12G C12D C12E 179.0(16) . . . . ? C12G C12D C12E C12F -4(3) . . . . ? C12D C12E C12F C12Z 8(3) . . . . ? C12D C12E C12F O12T 175.8(17) . . . . ? C12E C12F C12Z C12H -12(3) . . . . ? O12T C12F C12Z C12H 179.3(16) . . . . ? C12D C12G C12H C12Z -11(3) . . . . ? C12B C12G C12H C12Z 176.4(14) . . . . ? C12F C12Z C12H C12G 13(3) . . . . ? O12 C12' N13 C13A -5(3) . . . . ? C12A C12' N13 C13A 164.1(13) . . . . ? C12' N13 C13A C13' -112.8(18) . . . . ? C12' N13 C13A C13B 124.6(18) . . . . ? N13 C13A C13' O13 -85(2) . . . . ? C13B C13A C13' O13 40(2) . . . . ? N13 C13A C13' N14 94.4(18) . . . . ? C13B C13A C13' N14 -141.0(18) . . . . ? C13' C13A C13B C13G 60(2) . . . . ? N13 C13A C13B C13G 177.2(16) . . . . ? C13' C13A C13B C13D -178.2(17) . . . . ? N13 C13A C13B C13D -61(2) . . . . ? O13 C13' N14 C14D 177.6(18) . . . . ? C13A C13' N14 C14D -1(3) . . . . ? O13 C13' N14 C14A 5(2) . . . . ? C13A C13' N14 C14A -174.4(15) . . . . ? C13' N14 C14A C14B 170.6(15) . . . . ? C14D N14 C14A C14B -3(2) . . . . ? C13' N14 C14A C14' 56(2) . . . . ? C14D N14 C14A C14' -117.5(19) . . . . ? C14B C14A C14' O14 -62(2) . . . . ? N14 C14A C14' O14 47(2) . . . . ? C14B C14A C14' N15 121.2(19) . . . . ? N14 C14A C14' N15 -129.8(17) . . . . ? C14' C14A C14B C14G 143.6(19) . . . . ? N14 C14A C14B C14G 27.0(19) . . . . ? C14A C14B C14G C14D -42(2) . . . . ? C13' N14 C14D C14G 165(2) . . . . ? C14A N14 C14D C14G -22(2) . . . . ? C14B C14G C14D N14 38(2) . . . . ? O14 C14' N15 C15D -178.0(17) . . . . ? C14A C14' N15 C15D -1(3) . . . . ? O14 C14' N15 C15A 1(3) . . . . ? C14A C14' N15 C15A 178.2(15) . . . . ? C14' N15 C15A C15' -78(3) . . . . ? C15D N15 C15A C15' 102(2) . . . . ? C14' N15 C15A C15B 162.6(18) . . . . ? C15D N15 C15A C15B -18(2) . . . . ? N15 C15A C15' O15 177(2) . . . . ? C15B C15A C15' O15 -69(3) . . . . ? N15 C15A C15' N16 -7(3) . . . . ? C15B C15A C15' N16 107(3) . . . . ? C15' C15A C15B C15G -91(3) . . . . ? N15 C15A C15B C15G 32(2) . . . . ? C15A C15B C15G C15D -36(2) . . . . ? C14' N15 C15D C15G 176.3(19) . . . . ? C15A N15 C15D C15G -3(2) . . . . ? C15B C15G C15D N15 25(2) . . . . ? O15 C15' N16 C16A -3(3) . . . . ? C15A C15' N16 C16A -179(2) . . . . ? C15' N16 C16A C16B 153(2) . . . . ? C15' N16 C16A C16' -80(3) . . . . ? C16B C16A C16' N17 -119(3) . . . . ? N16 C16A C16' N17 120(2) . . . . ? C16B C16A C16' O16 57(2) . . . . ? N16 C16A C16' O16 -65(2) . . . . ? N16 C16A C16B C16G -67(3) . . . . ? C16' C16A C16B C16G 168(2) . . . . ? C16A C16B C16G C16E -52(4) . . . . ? C16A C16B C16G C16D 178(3) . . . . ? O16 C16' N17 C17A -5(4) . . . . ? C16A C16' N17 C17A 170.7(18) . . . . ? C16' N17 C17A C17' -89(2) . . . . ? C16' N17 C17A C17B 152(2) . . . . ? N17 C17A C17' O17 -57(2) . . . . ? C17B C17A C17' O17 52(2) . . . . ? N17 C17A C17' N18 129.5(18) . . . . ? C17B C17A C17' N18 -121.4(18) . . . . ? N17 C17A C17B C17G -175.6(16) . . . . ? C17' C17A C17B C17G 70(2) . . . . ? C17A C17B C17G C17H -140(3) . . . . ? C17A C17B C17G C17D 37(3) . . . . ? C17H C17G C17D C17E -5(4) . . . . ? C17B C17G C17D C17E 179(2) . . . . ? C17G C17D C17E C17F -8(3) . . . . ? C17D C17E C17F C17Z 14(4) . . . . ? C17E C17F C17Z C17H -12(6) . . . . ? C17D C17G C17H C17Z 8(5) . . . . ? C17B C17G C17H C17Z -175(3) . . . . ? C17F C17Z C17H C17G 1(7) . . . . ? O17 C17' N18 C18A 20(3) . . . . ? C17A C17' N18 C18A -166.6(17) . . . . ? C17' N18 C18A C18' -134.1(19) . . . . ? C17' N18 C18A C18B 104(2) . . . . ? N18 C18A C18' O18 -6(4) . . . . ? C18B C18A C18' O18 117(3) . . . . ? N18 C18A C18' O1M 170.6(17) . . . . ? C18B C18A C18' O1M -67(2) . . . . ? C18' C18A C18B C18D 170(2) . . . . ? N18 C18A C18B C18D -69(2) . . . . ? C18' C18A C18B C18G -66(3) . . . . ? N18 C18A C18B C18G 55(2) . . . . ? O18 C18' O1M C1M 0(4) . . . . ? C18A C18' O1M C1M -177(2) . . . . ? C23 C24 O03 C04 52(7) . . . . ? C21 C24 O03 C04 -169(3) . . . . ? C22 C24 O03 C04 -54(5) . . . . ? C24 O03 C04 O04 0(5) . . . . ? C24 O03 C04 N21 -177(3) . . . . ? O04 C04 N21 C21A 1(5) . . . . ? O03 C04 N21 C21A 178(2) . . . . ? C04 N21 C21A C21B 123(3) . . . . ? C04 N21 C21A C21' -127(2) . . . . ? C21B C21A C21' O21 72(3) . . . . ? N21 C21A C21' O21 -49(3) . . . . ? C21B C21A C21' N22 -117(2) . . . . ? N21 C21A C21' N22 122(2) . . . . ? C21' C21A C21B C21G 87(4) . . . . ? N21 C21A C21B C21G -158(4) . . . . ? C21A C21B C21G C21D 36(6) . . . . ? C21A C21B C21G C21E 158(3) . . . . ? O21 C21' N22 C22A 4(3) . . . . ? C21A C21' N22 C22A -167.6(17) . . . . ? C21' N22 C22A C22B 113(2) . . . . ? C21' N22 C22A C22' -130(2) . . . . ? C22B C22A C22' O22 75(3) . . . . ? N22 C22A C22' O22 -40(3) . . . . ? C22B C22A C22' N23 -100.1(18) . . . . ? N22 C22A C22' N23 144.8(17) . . . . ? N22 C22A C22B C22G -76.8(19) . . . . ? C22' C22A C22B C22G 164.4(15) . . . . ? C22A C22B C22G C22D 98(3) . . . . ? C22A C22B C22G C22H -82(2) . . . . ? C22H C22G C22D C22E 2(5) . . . . ? C22B C22G C22D C22E -179(4) . . . . ? C22G C22D C22E C22F -8(8) . . . . ? C22D C22E C22F O22T -175(4) . . . . ? C22D C22E C22F C22Z 8(10) . . . . ? O22T C22F C22Z C22H -179(4) . . . . ? C22E C22F C22Z C22H -2(10) . . . . ? C22F C22Z C22H C22G -5(6) . . . . ? C22D C22G C22H C22Z 5(4) . . . . ? C22B C22G C22H C22Z -175(3) . . . . ? O22 C22' N23 C23A -13(3) . . . . ? C22A C22' N23 C23A 161.7(14) . . . . ? C22' N23 C23A C23' -108.7(19) . . . . ? C22' N23 C23A C23B 128.1(18) . . . . ? C23B C23A C23' O23 42(2) . . . . ? N23 C23A C23' O23 -82.4(18) . . . . ? C23B C23A C23' N24 -142.8(17) . . . . ? N23 C23A C23' N24 93.3(18) . . . . ? C23' C23A C23B C23D 63(2) . . . . ? N23 C23A C23B C23D -177.6(14) . . . . ? C23' C23A C23B C23G -177.4(15) . . . . ? N23 C23A C23B C23G -58(2) . . . . ? O23 C23' N24 C24D 174.8(17) . . . . ? C23A C23' N24 C24D -1(3) . . . . ? O23 C23' N24 C24A 10(2) . . . . ? C23A C23' N24 C24A -165.4(15) . . . . ? C23' N24 C24A C24' 50(2) . . . . ? C24D N24 C24A C24' -116.4(19) . . . . ? C23' N24 C24A C24B 173.7(16) . . . . ? C24D N24 C24A C24B 7(2) . . . . ? N24 C24A C24' N25 -124.4(19) . . . . ? C24B C24A C24' N25 119(2) . . . . ? N24 C24A C24' O24 51(2) . . . . ? C24B C24A C24' O24 -66(2) . . . . ? C24' C24A C24B C24G 143(2) . . . . ? N24 C24A C24B C24G 19(2) . . . . ? C24A C24B C24G C24D -37(2) . . . . ? C23' N24 C24D C24G 167.1(17) . . . . ? C24A N24 C24D C24G -28(2) . . . . ? C24B C24G C24D N24 39(2) . . . . ? O24 C24' N25 C25A 2(3) . . . . ? C24A C24' N25 C25A 177.5(16) . . . . ? O24 C24' N25 C25D -177.5(17) . . . . ? C24A C24' N25 C25D -2(3) . . . . ? C24' N25 C25A C25B 158.7(16) . . . . ? C25D N25 C25A C25B -21.5(19) . . . . ? C24' N25 C25A C25' -79(2) . . . . ? C25D N25 C25A C25' 100.9(17) . . . . ? N25 C25A C25' O25 172.1(16) . . . . ? C25B C25A C25' O25 -71(2) . . . . ? N25 C25A C25' N26 -12(2) . . . . ? C25B C25A C25' N26 105.0(17) . . . . ? N25 C25A C25B C25G 34.9(17) . . . . ? C25' C25A C25B C25G -89.9(19) . . . . ? C25A C25B C25G C25D -38(2) . . . . ? C24' N25 C25D C25G 179.0(15) . . . . ? C25A N25 C25D C25G -1(2) . . . . ? C25B C25G C25D N25 26(2) . . . . ? O25 C25' N26 C26A -1(3) . . . . ? C25A C25' N26 C26A -176.2(13) . . . . ? C25' N26 C26A C26B 161.0(15) . . . . ? C25' N26 C26A C26' -81.6(18) . . . . ? N26 C26A C26' O26 -57(2) . . . . ? C26B C26A C26' O26 64(2) . . . . ? N26 C26A C26' N27 114.9(17) . . . . ? C26B C26A C26' N27 -124.0(17) . . . . ? N26 C26A C26B C26G -173.2(16) . . . . ? C26' C26A C26B C26G 67(2) . . . . ? C26A C26B C26G C26D 71(3) . . . . ? C26A C26B C26G C26E -172(2) . . . . ? O26 C26' N27 C27A -8(3) . . . . ? C26A C26' N27 C27A 179.4(15) . . . . ? C26' N27 C27A C27' -80(2) . . . . ? C26' N27 C27A C27B 154.8(17) . . . . ? C27B C27A C27' O27 66(3) . . . . ? N27 C27A C27' O27 -57(3) . . . . ? C27B C27A C27' N28 -114(2) . . . . ? N27 C27A C27' N28 124(2) . . . . ? C27' C27A C27B C27G 59(2) . . . . ? N27 C27A C27B C27G -179.7(18) . . . . ? C27A C27B C27G C27D -98(3) . . . . ? C27A C27B C27G C27H 82(3) . . . . ? C27B C27G C27D C27E -177(4) . . . . ? C27H C27G C27D C27E 4(6) . . . . ? C27G C27D C27E C27F -5(11) . . . . ? C27D C27E C27F C27Z -8(18) . . . . ? C27E C27F C27Z C27H 24(24) . . . . ? C27D C27G C27H C27Z 5(4) . . . . ? C27B C27G C27H C27Z -174(3) . . . . ? C27F C27Z C27H C27G -22(18) . . . . ? O27 C27' N28 C28A 10(4) . . . . ? C27A C27' N28 C28A -170(2) . . . . ? C27' N28 C28A C28' -132(3) . . . . ? C27' N28 C28A C28B 97(4) . . . . ? N28 C28A C28' O28 162(6) . . . . ? C28B C28A C28' O28 -69(7) . . . . ? N28 C28A C28' O2M 18(6) . . . . ? C28B C28A C28' O2M 147(5) . . . . ? C28' C28A C28B C28G -50(5) . . . . ? N28 C28A C28B C28G 67(5) . . . . ? C28' C28A C28B C28D 165(4) . . . . ? N28 C28A C28B C28D -78(5) . . . . ? O28 C28' O2M C2M 31(8) . . . . ? C28A C28' O2M C2M 176(4) . . . . ? _diffrn_measured_fraction_theta_max 0.931 _diffrn_reflns_theta_full 71.74 _diffrn_measured_fraction_theta_full 0.931 _refine_diff_density_max 0.410 _refine_diff_density_min -0.359 _refine_diff_density_rms 0.082