data_shelxl _audit_creation_method SHELXL-97 _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C121 H112 N8 O12' _chemical_formula_weight 1870.19 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 monoclinic _symmetry_space_group_name_H-M 'C c ' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 16.1723(13) _cell_length_b 24.7158(17) _cell_length_c 24.1251(18) _cell_angle_alpha 90.00 _cell_angle_beta 90.474(3) _cell_angle_gamma 90.00 _cell_volume 9642.7(12) _cell_formula_units_Z 4 _cell_measurement_temperature 100(1) _exptl_crystal_description plate _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.08 _exptl_crystal_density_diffrn 1.288 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3960 _exptl_absorpt_coefficient_mu 0.083 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details '(SADABS; Sheldrick, 2007)' _exptl_absorpt_correction_T_min 0.6023 _exptl_absorpt_correction_T_max 0.7452 _diffrn_ambient_temperature 100(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'CCD Area Detector' _diffrn_measurement_device_type 'Bruker APEXII' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 78535 _diffrn_reflns_av_R_equivalents 0.0476 _diffrn_reflns_av_sigmaI/netI 0.0474 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 25.55 _reflns_number_total 17225 _reflns_number_gt 15120 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0343P)^2^+54.4232P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _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 0.1(14) _refine_ls_number_reflns 17225 _refine_ls_number_parameters 1287 _refine_ls_number_restraints 93 _refine_ls_R_factor_all 0.0863 _refine_ls_R_factor_gt 0.0735 _refine_ls_wR_factor_ref 0.1763 _refine_ls_wR_factor_gt 0.1673 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.022 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.8329(4) 0.3794(3) 0.4690(3) 0.0278(16) Uani 1 1 d . . . C2 C 0.8629(4) 0.4284(3) 0.4521(3) 0.0313(18) Uani 1 1 d . . . H2 H 0.8848 0.4324 0.4168 0.042 Uiso 1 1 calc R . . C3 C 0.8603(6) 0.4721(3) 0.4881(3) 0.0371(19) Uani 1 1 d . . . C4 C 0.8258(4) 0.4683(3) 0.5409(3) 0.0245(16) Uani 1 1 d . . . C5 C 0.7916(4) 0.4193(3) 0.5564(3) 0.0261(16) Uani 1 1 d . . . H5 H 0.7665 0.4160 0.5908 0.035 Uiso 1 1 calc R . . C6 C 0.7945(5) 0.3732(3) 0.5196(3) 0.0312(17) Uani 1 1 d . . . C7 C 0.7660(6) 0.3190(3) 0.5234(3) 0.038(2) Uani 1 1 d . . . C8 C 0.7220(6) 0.2908(4) 0.5641(4) 0.047(2) Uani 1 1 d . . . H8 H 0.7040 0.3074 0.5964 0.063 Uiso 1 1 calc R . . C9 C 0.7065(7) 0.2355(4) 0.5527(4) 0.051(2) Uani 1 1 d . . . H9 H 0.6763 0.2153 0.5780 0.068 Uiso 1 1 calc R . . C10 C 0.7352(7) 0.2104(4) 0.5049(4) 0.055(3) Uani 1 1 d . . . H10 H 0.7258 0.1736 0.4998 0.073 Uiso 1 1 calc R . . C11 C 0.7758(7) 0.2380(4) 0.4661(4) 0.050(2) Uani 1 1 d . . . H11 H 0.7940 0.2210 0.4340 0.066 Uiso 1 1 calc R . . C12 C 0.7904(5) 0.2933(4) 0.4751(4) 0.0380(19) Uani 1 1 d . . . C13 C 0.8637(4) 0.3205(4) 0.3876(4) 0.037(2) Uani 1 1 d . . . H13a H 0.8585 0.3523 0.3650 0.056 Uiso 1 1 calc R . . H13b H 0.8341 0.2911 0.3705 0.056 Uiso 1 1 calc R . . H13c H 0.9211 0.3109 0.3913 0.056 Uiso 1 1 calc R . . N1 N 0.8299(4) 0.3310(3) 0.4417(3) 0.0371(16) Uani 1 1 d . . . O1 O 0.8942(5) 0.5202(3) 0.4701(2) 0.0482(16) Uani 1 1 d . . . H1 H 0.8860 0.5439 0.4932 0.072 Uiso 1 1 calc R . . C14 C 0.8999(5) 0.5216(3) 0.6171(3) 0.0307(17) Uani 1 1 d . . . C15 C 0.8298(5) 0.5141(3) 0.5800(3) 0.0298(17) Uani 1 1 d . . . C16 C 0.7646(5) 0.5511(3) 0.5827(3) 0.0281(17) Uani 1 1 d . . . C17 C 0.7652(4) 0.5934(3) 0.6218(3) 0.0243(15) Uani 1 1 d . . . C18 C 0.8317(5) 0.5992(3) 0.6577(3) 0.0292(17) Uani 1 1 d . . . H18 H 0.8325 0.6273 0.6833 0.039 Uiso 1 1 calc R . . C19 C 0.8958(5) 0.5640(3) 0.6555(3) 0.0297(17) Uani 1 1 d . . . C20 C 0.9741(5) 0.5620(3) 0.6870(4) 0.038(2) Uani 1 1 d . . . C21 C 1.0092(7) 0.5910(3) 0.7316(4) 0.052(3) Uani 1 1 d . . . H21 H 0.9808 0.6193 0.7482 0.069 Uiso 1 1 calc R . . C22 C 1.0883(6) 0.5759(4) 0.7501(4) 0.053(3) Uani 1 1 d . . . H22 H 1.1124 0.5940 0.7799 0.070 Uiso 1 1 calc R . . C23 C 1.1292(7) 0.5361(4) 0.7254(4) 0.053(3) Uani 1 1 d . . . H23 H 1.1817 0.5273 0.7386 0.070 Uiso 1 1 calc R . . C24 C 1.0977(6) 0.5073(4) 0.6815(4) 0.042(2) Uani 1 1 d . . . H24 H 1.1290 0.4805 0.6646 0.056 Uiso 1 1 calc R . . C25 C 1.0194(5) 0.5187(3) 0.6628(3) 0.0308(17) Uani 1 1 d . . . C26 C 1.0013(7) 0.4492(4) 0.5883(3) 0.049(2) Uani 1 1 d . . . H26a H 0.9584 0.4224 0.5854 0.073 Uiso 1 1 calc R . . H26b H 1.0488 0.4337 0.6063 0.073 Uiso 1 1 calc R . . H26c H 1.0160 0.4614 0.5519 0.073 Uiso 1 1 calc R . . N2 N 0.9713(4) 0.4954(3) 0.6211(3) 0.0304(15) Uani 1 1 d . . . O2 O 0.7026(3) 0.5446(2) 0.5451(2) 0.0331(13) Uani 1 1 d . . . H2a H 0.6626 0.5628 0.5545 0.050 Uiso 1 1 calc R . . C27 C 0.5566(4) 0.7028(3) 0.6211(3) 0.0230(15) Uani 1 1 d U . . C28 C 0.6304(5) 0.7168(3) 0.5930(3) 0.0250(16) Uani 1 1 d . . . C29 C 0.6948(5) 0.6815(3) 0.5935(3) 0.0286(16) Uani 1 1 d . . . C30 C 0.6914(5) 0.6307(3) 0.6227(3) 0.0271(16) Uani 1 1 d . . . C31 C 0.6208(5) 0.6179(3) 0.6488(3) 0.0272(16) Uani 1 1 d . . . H31 H 0.6178 0.5851 0.6675 0.036 Uiso 1 1 calc R . . C32 C 0.5521(5) 0.6517(3) 0.6489(3) 0.0277(17) Uani 1 1 d . . . C33 C 0.4701(5) 0.6468(3) 0.6682(3) 0.0298(17) Uani 1 1 d U . . C34 C 0.4251(5) 0.6057(3) 0.6929(3) 0.0323(17) Uani 1 1 d . . . H34 H 0.4522 0.5743 0.7039 0.043 Uiso 1 1 calc R . . C35 C 0.3439(6) 0.6100(3) 0.7011(4) 0.039(2) Uani 1 1 d . . . H35 H 0.3150 0.5819 0.7177 0.052 Uiso 1 1 calc R . . C36 C 0.3028(5) 0.6566(3) 0.6848(3) 0.0376(19) Uani 1 1 d U . . H36 H 0.2463 0.6596 0.6908 0.050 Uiso 1 1 calc R . . C37 C 0.3446(6) 0.6991(3) 0.6596(3) 0.044(2) Uani 1 1 d . . . H37 H 0.3161 0.7301 0.6488 0.058 Uiso 1 1 calc R . . C38 C 0.4284(4) 0.6951(3) 0.6508(3) 0.0265(16) Uani 1 1 d . . . C39 C 0.4558(7) 0.7816(3) 0.6035(4) 0.047(2) Uani 1 1 d . . . H39a H 0.4335 0.7778 0.5667 0.070 Uiso 1 1 calc R . . H39b H 0.5027 0.8054 0.6027 0.070 Uiso 1 1 calc R . . H39c H 0.4143 0.7965 0.6273 0.070 Uiso 1 1 calc R . . N3 N 0.4819(4) 0.7274(3) 0.6249(2) 0.0294(15) Uani 1 1 d . . . O3 O 0.7644(4) 0.6946(2) 0.5666(2) 0.0387(14) Uani 1 1 d . . . H3 H 0.7983 0.6702 0.5702 0.058 Uiso 1 1 calc R . . C40 C 0.6329(5) 0.8635(3) 0.4984(3) 0.0307(18) Uani 1 1 d . . . C41 C 0.5941(5) 0.8179(4) 0.4760(3) 0.037(2) Uani 1 1 d . . . H41 H 0.5672 0.8193 0.4418 0.049 Uiso 1 1 calc R . . C42 C 0.5971(5) 0.7699(3) 0.5068(3) 0.0353(19) Uani 1 1 d . . . C43 C 0.6364(4) 0.7682(3) 0.5593(3) 0.0233(15) Uani 1 1 d U . . C44 C 0.6738(5) 0.8148(3) 0.5800(3) 0.0300(17) Uani 1 1 d . . . H44 H 0.6979 0.8142 0.6151 0.040 Uiso 1 1 calc R . . C45 C 0.6756(4) 0.8620(3) 0.5491(3) 0.0267(16) Uani 1 1 d . . . C46 C 0.7098(5) 0.9155(3) 0.5583(3) 0.0318(17) Uani 1 1 d . . . C47 C 0.7582(5) 0.9382(4) 0.5994(4) 0.041(2) Uani 1 1 d . . . H47 H 0.7769 0.9176 0.6292 0.055 Uiso 1 1 calc R . . C48 C 0.7782(7) 0.9921(4) 0.5953(4) 0.056(3) Uani 1 1 d . . . H48 H 0.8103 1.0077 0.6232 0.074 Uiso 1 1 calc R . . C49 C 0.7528(5) 1.0236(4) 0.5520(5) 0.045(2) Uani 1 1 d . . . H49 H 0.7671 1.0601 0.5516 0.060 Uiso 1 1 calc R . . C50 C 0.7067(5) 1.0028(4) 0.5090(4) 0.043(2) Uani 1 1 d . . . H50 H 0.6918 1.0242 0.4788 0.057 Uiso 1 1 calc R . . C51 C 0.6818(4) 0.9466(3) 0.5119(4) 0.0314(18) Uani 1 1 d . . . C52 C 0.6021(6) 0.9328(4) 0.4222(4) 0.050(2) Uani 1 1 d . . . H52a H 0.5600 0.9592 0.4293 0.076 Uiso 1 1 calc R . . H52b H 0.5783 0.9025 0.4030 0.076 Uiso 1 1 calc R . . H52c H 0.6444 0.9487 0.3997 0.076 Uiso 1 1 calc R . . N4 N 0.6385(4) 0.9145(3) 0.4750(3) 0.0337(15) Uani 1 1 d . . . O4 O 0.5586(4) 0.7261(2) 0.4832(2) 0.0434(15) Uani 1 1 d . . . H4 H 0.5772 0.6982 0.4969 0.065 Uiso 1 1 calc R . . C53 C 0.5014(5) 0.5965(3) 0.5328(3) 0.0243(16) Uani 1 1 d . . . C54 C 0.4243(5) 0.6296(3) 0.5244(4) 0.0337(18) Uani 1 1 d . . . H54a H 0.4389 0.6647 0.5105 0.050 Uiso 1 1 calc R . . H54b H 0.3963 0.6335 0.5591 0.050 Uiso 1 1 calc R . . H54c H 0.3885 0.6118 0.4982 0.050 Uiso 1 1 calc R . . C55 C 0.4906(5) 0.5429(3) 0.5604(3) 0.0339(19) Uani 1 1 d . . . H55a H 0.5435 0.5257 0.5646 0.051 Uiso 1 1 calc R . . H55b H 0.4549 0.5206 0.5382 0.051 Uiso 1 1 calc R . . H55c H 0.4665 0.5481 0.5963 0.051 Uiso 1 1 calc R . . O5 O 0.5682(4) 0.6122(2) 0.5176(2) 0.0363(13) Uani 1 1 d . . . C56 C 0.9630(6) 0.6367(4) 0.5372(4) 0.045(2) Uani 1 1 d . . . C57 C 0.9807(8) 0.6918(5) 0.5576(6) 0.074(3) Uani 1 1 d . . . H57a H 1.0111 0.7114 0.5302 0.111 Uiso 1 1 calc R . . H57b H 1.0128 0.6897 0.5912 0.111 Uiso 1 1 calc R . . H57c H 0.9296 0.7102 0.5648 0.111 Uiso 1 1 calc R . . C58 C 1.0427(6) 0.6029(4) 0.5308(4) 0.056(3) Uani 1 1 d . . . H58a H 1.0291 0.5684 0.5149 0.084 Uiso 1 1 calc R . . H58b H 1.0680 0.5976 0.5665 0.084 Uiso 1 1 calc R . . H58c H 1.0804 0.6216 0.5070 0.084 Uiso 1 1 calc R . . O6 O 0.8961(4) 0.6225(3) 0.5242(3) 0.0436(15) Uani 1 1 d . . . C1' C 0.8368(5) 1.1143(3) 0.9370(3) 0.0338(18) Uani 1 1 d . . . C2' C 0.8733(5) 1.0660(3) 0.9532(3) 0.0339(18) Uani 1 1 d . . . H2' H 0.9030 1.0629 0.9862 0.045 Uiso 1 1 calc R . . C3' C 0.8633(5) 1.0226(3) 0.9174(3) 0.0296(17) Uani 1 1 d . . . C4' C 0.8239(4) 1.0285(3) 0.8652(3) 0.0289(17) Uani 1 1 d . . . C5' C 0.7906(5) 1.0771(3) 0.8502(3) 0.0317(18) Uani 1 1 d . . . H5' H 0.7636 1.0805 0.8162 0.042 Uiso 1 1 calc R . . C6' C 0.7963(5) 1.1212(3) 0.8847(3) 0.0280(16) Uani 1 1 d . . . C7' C 0.7676(4) 1.1767(3) 0.8813(3) 0.0266(16) Uani 1 1 d U . . C8' C 0.7219(5) 1.2066(3) 0.8455(4) 0.0345(18) Uani 1 1 d . . . H8' H 0.7025 1.1899 0.8133 0.046 Uiso 1 1 calc R . . C9' C 0.7025(6) 1.2597(4) 0.8536(4) 0.050(2) Uani 1 1 d . . . H9' H 0.6713 1.2791 0.8278 0.066 Uiso 1 1 calc R . . C10' C 0.7319(6) 1.2836(4) 0.9027(4) 0.044(2) Uani 1 1 d . . . H10' H 0.7188 1.3196 0.9096 0.059 Uiso 1 1 calc R . . C11' C 0.7801(6) 1.2557(4) 0.9418(4) 0.043(2) Uani 1 1 d . . . H11' H 0.8003 1.2730 0.9733 0.058 Uiso 1 1 calc R . . C12' C 0.7968(5) 1.2020(3) 0.9324(3) 0.0311(17) Uani 1 1 d . . . C13' C 0.8781(6) 1.1745(4) 1.0173(3) 0.049(2) Uani 1 1 d U . . H13a' H 0.9276 1.1951 1.0114 0.073 Uiso 1 1 calc R . . H13b' H 0.8922 1.1405 1.0342 0.073 Uiso 1 1 calc R . . H13c' H 0.8420 1.1943 1.0414 0.073 Uiso 1 1 calc R . . N1' N 0.8368(4) 1.1649(3) 0.9646(3) 0.0353(16) Uani 1 1 d . . . O1' O 0.8983(4) 0.9749(2) 0.9337(2) 0.0391(14) Uani 1 1 d . . . H1' H 0.8828 0.9505 0.9130 0.059 Uiso 1 1 calc R . . C14' C 0.8867(4) 0.9730(3) 0.7877(3) 0.0254(16) Uani 1 1 d . . . C15' C 0.8235(4) 0.9819(3) 0.8239(3) 0.0249(16) Uani 1 1 d . . . C16' C 0.7549(5) 0.9464(3) 0.8235(3) 0.0291(17) Uani 1 1 d . . . C17' C 0.7491(5) 0.9044(3) 0.7824(3) 0.0274(16) Uani 1 1 d . . . C18' C 0.8091(5) 0.9000(3) 0.7442(3) 0.0317(18) Uani 1 1 d . . . H18' H 0.8022 0.8750 0.7158 0.042 Uiso 1 1 calc R . . C19' C 0.8799(5) 0.9308(3) 0.7454(3) 0.0275(16) Uani 1 1 d . . . C20' C 0.9541(6) 0.9339(3) 0.7144(4) 0.041(2) Uani 1 1 d . . . C21' C 0.9856(6) 0.9068(4) 0.6685(4) 0.049(2) Uani 1 1 d . . . H21' H 0.9538 0.8800 0.6517 0.065 Uiso 1 1 calc R . . C22' C 1.0590(6) 0.9180(4) 0.6480(4) 0.050(2) Uani 1 1 d . . . H22' H 1.0766 0.8996 0.6166 0.067 Uiso 1 1 calc R . . C23' C 1.1112(6) 0.9567(4) 0.6724(5) 0.056(3) Uani 1 1 d . . . H23' H 1.1632 0.9633 0.6576 0.074 Uiso 1 1 calc R . . C24' C 1.0850(6) 0.9854(4) 0.7189(4) 0.047(2) Uani 1 1 d . . . H24' H 1.1190 1.0108 0.7361 0.063 Uiso 1 1 calc R . . C25' C 1.0061(6) 0.9745(3) 0.7387(4) 0.043(2) Uani 1 1 d . . . C26' C 0.9975(5) 1.0415(4) 0.8157(4) 0.043(2) Uani 1 1 d . . . H26a' H 0.9563 1.0689 0.8212 0.065 Uiso 1 1 calc R . . H26b' H 1.0444 1.0570 0.7974 0.065 Uiso 1 1 calc R . . H26c' H 1.0146 1.0272 0.8510 0.065 Uiso 1 1 calc R . . N2' N 0.9631(4) 0.9981(3) 0.7818(3) 0.0334(15) Uani 1 1 d . . . O2' O 0.6975(4) 0.9535(2) 0.8622(2) 0.0328(12) Uani 1 1 d . . . H2A' H 0.6673 0.9269 0.8632 0.049 Uiso 1 1 calc R . . C27' C 0.5419(5) 0.7973(3) 0.7839(3) 0.0296(17) Uani 1 1 d . . . C28' C 0.6133(5) 0.7821(3) 0.8113(3) 0.0269(17) Uani 1 1 d . . . C29' C 0.6806(5) 0.8183(3) 0.8096(3) 0.0315(18) Uani 1 1 d . . . C30' C 0.6755(5) 0.8688(3) 0.7817(3) 0.0260(16) Uani 1 1 d . . . C31' C 0.6027(5) 0.8814(3) 0.7543(3) 0.0312(18) Uani 1 1 d . . . H31' H 0.5997 0.9133 0.7338 0.041 Uiso 1 1 calc R . . C32' C 0.5347(5) 0.8485(3) 0.7563(3) 0.0282(17) Uani 1 1 d . . . C33' C 0.4522(5) 0.8546(3) 0.7378(3) 0.0288(17) Uani 1 1 d . . . C34' C 0.4040(6) 0.8965(3) 0.7128(3) 0.038(2) Uani 1 1 d . . . H34' H 0.4297 0.9284 0.7020 0.050 Uiso 1 1 calc R . . C35' C 0.3221(6) 0.8907(4) 0.7047(3) 0.044(2) Uani 1 1 d . . . H35' H 0.2925 0.9185 0.6877 0.059 Uiso 1 1 calc R . . C36' C 0.2799(5) 0.8429(3) 0.7215(3) 0.0359(18) Uani 1 1 d . . . H36' H 0.2229 0.8397 0.7171 0.048 Uiso 1 1 calc R . . C37' C 0.3271(5) 0.8010(3) 0.7450(3) 0.0309(17) Uani 1 1 d . . . H37' H 0.3016 0.7687 0.7548 0.041 Uiso 1 1 calc R . . C38' C 0.4085(5) 0.8071(3) 0.7534(3) 0.0315(18) Uani 1 1 d . . . C39' C 0.4419(6) 0.7200(3) 0.8033(3) 0.0329(18) Uani 1 1 d . . . H39a' H 0.4868 0.6950 0.7991 0.049 Uiso 1 1 calc R . . H39b' H 0.3938 0.7063 0.7844 0.049 Uiso 1 1 calc R . . H39c' H 0.4300 0.7242 0.8420 0.049 Uiso 1 1 calc R . . N3' N 0.4648(4) 0.7722(3) 0.7799(3) 0.0350(16) Uani 1 1 d . . . O3' O 0.7512(4) 0.8044(2) 0.8384(2) 0.0389(14) Uani 1 1 d . . . H3' H 0.7839 0.8297 0.8379 0.058 Uiso 1 1 calc R . . C40' C 0.6268(5) 0.6346(3) 0.9035(4) 0.0352(19) Uani 1 1 d . . . C41' C 0.5916(5) 0.6794(3) 0.9263(3) 0.0292(17) Uani 1 1 d U . . H41' H 0.5685 0.6778 0.9615 0.039 Uiso 1 1 calc R . . C42' C 0.5905(4) 0.7270(3) 0.8969(3) 0.0268(17) Uani 1 1 d . . . C43' C 0.6217(4) 0.7305(3) 0.8437(3) 0.0239(15) Uani 1 1 d . . . C44' C 0.6599(4) 0.6865(3) 0.8213(3) 0.0268(16) Uani 1 1 d . . . H44' H 0.6838 0.6891 0.7864 0.036 Uiso 1 1 calc R . . C45' C 0.6636(4) 0.6375(3) 0.8499(3) 0.0240(15) Uani 1 1 d U . . C46' C 0.7012(5) 0.5854(3) 0.8395(4) 0.037(2) Uani 1 1 d . . . C47' C 0.7462(6) 0.5631(4) 0.7971(4) 0.054(3) Uani 1 1 d . . . H47' H 0.7595 0.5843 0.7666 0.071 Uiso 1 1 calc R . . C48' C 0.7725(7) 0.5091(5) 0.7988(6) 0.068(3) Uani 1 1 d . . . H48' H 0.8041 0.4940 0.7708 0.091 Uiso 1 1 calc R . . C49' C 0.7475(7) 0.4781(4) 0.8470(6) 0.072(4) Uani 1 1 d . . . H49' H 0.7622 0.4418 0.8489 0.096 Uiso 1 1 calc R . . C50' C 0.7048(5) 0.4992(4) 0.8883(5) 0.053(3) Uani 1 1 d . . . H50' H 0.6895 0.4779 0.9183 0.071 Uiso 1 1 calc R . . C51' C 0.6833(5) 0.5531(3) 0.8861(4) 0.038(2) Uani 1 1 d . . . C52' C 0.6056(5) 0.5625(4) 0.9744(4) 0.045(2) Uani 1 1 d U . . H52a' H 0.5509 0.5489 0.9674 0.068 Uiso 1 1 calc R . . H52b' H 0.6030 0.5914 1.0010 0.068 Uiso 1 1 calc R . . H52c' H 0.6396 0.5339 0.9889 0.068 Uiso 1 1 calc R . . N4' N 0.6404(4) 0.5824(3) 0.9235(3) 0.0371(16) Uani 1 1 d U . . O4' O 0.5541(3) 0.7705(2) 0.9211(2) 0.0345(13) Uani 1 1 d . . . H4' H 0.5646 0.7978 0.9033 0.052 Uiso 1 1 calc R . . C53' C 0.4926(5) 0.9017(4) 0.8745(3) 0.0342(19) Uani 1 1 d . . . C54' C 0.4187(5) 0.8707(3) 0.8825(4) 0.0345(19) Uani 1 1 d . . . H54a' H 0.4329 0.8355 0.8965 0.052 Uiso 1 1 calc R . . H54b' H 0.3898 0.8671 0.8478 0.052 Uiso 1 1 calc R . . H54c' H 0.3839 0.8889 0.9087 0.052 Uiso 1 1 calc R . . C55' C 0.4830(6) 0.9575(3) 0.8476(3) 0.0363(19) Uani 1 1 d . . . H55a' H 0.5359 0.9749 0.8461 0.054 Uiso 1 1 calc R . . H55b' H 0.4458 0.9791 0.8692 0.054 Uiso 1 1 calc R . . H55c' H 0.4612 0.9534 0.8107 0.054 Uiso 1 1 calc R . . O5' O 0.5626(3) 0.8857(2) 0.8892(2) 0.0332(13) Uani 1 1 d . . . C56' C 0.9593(5) 0.8591(4) 0.8641(4) 0.038(2) Uani 1 1 d . . . C57' C 0.9747(9) 0.8049(5) 0.8340(8) 0.105(6) Uani 1 1 d . . . H57a' H 0.9955 0.7787 0.8600 0.157 Uiso 1 1 calc R . . H57b' H 1.0144 0.8102 0.8052 0.157 Uiso 1 1 calc R . . H57c' H 0.9237 0.7920 0.8181 0.157 Uiso 1 1 calc R . . C58' C 1.0350(6) 0.8917(4) 0.8741(4) 0.051(3) Uani 1 1 d . . . H58a' H 1.0199 0.9264 0.8887 0.077 Uiso 1 1 calc R . . H58b' H 1.0638 0.8965 0.8398 0.077 Uiso 1 1 calc R . . H58c' H 1.0702 0.8733 0.9002 0.077 Uiso 1 1 calc R . . O6' O 0.8920(3) 0.8724(2) 0.8779(2) 0.0352(13) Uani 1 1 d . . . C59 C 0.7966(5) 0.7480(5) 0.7078(6) 0.095(4) Uani 1 1 d GU . . H59a H 0.7513 0.7712 0.6977 0.143 Uiso 1 1 calc R . . H59b H 0.7989 0.7443 0.7474 0.143 Uiso 1 1 calc R . . H59c H 0.7888 0.7130 0.6912 0.143 Uiso 1 1 calc R . . C60 C 0.8776(5) 0.7727(3) 0.6873(4) 0.096(4) Uani 1 1 d GU . . H60a H 0.8851 0.8079 0.7043 0.128 Uiso 1 1 calc R . . H60b H 0.8735 0.7780 0.6475 0.128 Uiso 1 1 calc R . . C61 C 0.9535(5) 0.7376(3) 0.7001(3) 0.083(3) Uani 1 1 d GU . . H61a H 0.9574 0.7322 0.7399 0.111 Uiso 1 1 calc R . . H61b H 0.9459 0.7024 0.6831 0.111 Uiso 1 1 calc R . . C62 C 1.0351(5) 0.7618(4) 0.6797(4) 0.092(3) Uani 1 1 d GU . . H62a H 1.0314 0.7672 0.6400 0.123 Uiso 1 1 calc R . . H62b H 1.0429 0.7970 0.6968 0.123 Uiso 1 1 calc R . . C63 C 1.1104(5) 0.7264(5) 0.6928(5) 0.144(8) Uani 1 1 d GU . . H63a H 1.1594 0.7436 0.6792 0.216 Uiso 1 1 calc R . . H63b H 1.1038 0.6918 0.6754 0.216 Uiso 1 1 calc R . . H63c H 1.1153 0.7216 0.7322 0.216 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 C1 0.020(3) 0.038(4) 0.025(4) -0.001(3) -0.009(3) 0.011(3) C2 0.023(4) 0.049(5) 0.022(4) -0.008(3) 0.000(3) 0.011(3) C3 0.053(5) 0.034(4) 0.024(4) 0.003(3) -0.009(4) 0.001(4) C4 0.020(3) 0.033(4) 0.021(4) -0.002(3) -0.006(3) 0.009(3) C5 0.015(3) 0.040(4) 0.024(4) 0.005(3) 0.008(3) 0.000(3) C6 0.027(4) 0.035(4) 0.030(4) 0.000(3) -0.013(3) 0.001(3) C7 0.058(5) 0.025(4) 0.030(4) -0.005(3) -0.018(4) 0.007(4) C8 0.062(6) 0.041(5) 0.039(5) -0.002(4) -0.005(4) 0.006(4) C9 0.073(7) 0.032(5) 0.047(5) -0.001(4) -0.017(5) -0.008(5) C10 0.070(7) 0.038(5) 0.057(6) 0.004(5) -0.028(5) -0.001(5) C11 0.074(7) 0.033(5) 0.041(5) -0.016(4) -0.018(5) -0.003(5) C12 0.041(5) 0.041(5) 0.032(4) -0.002(4) -0.006(4) 0.004(4) C13 0.008(3) 0.052(5) 0.050(5) -0.017(4) 0.006(3) 0.001(3) N1 0.043(4) 0.039(4) 0.029(4) -0.003(3) -0.001(3) 0.011(3) O1 0.078(5) 0.046(4) 0.021(3) 0.002(3) 0.006(3) -0.007(3) C14 0.043(4) 0.029(4) 0.020(4) 0.014(3) -0.009(3) -0.006(3) C15 0.046(5) 0.017(4) 0.026(4) 0.004(3) -0.001(3) -0.004(3) C16 0.036(4) 0.029(4) 0.019(3) 0.014(3) -0.007(3) 0.003(3) C17 0.030(4) 0.024(4) 0.019(3) 0.012(3) 0.007(3) 0.002(3) C18 0.037(4) 0.023(4) 0.027(4) 0.008(3) -0.011(3) -0.005(3) C19 0.029(4) 0.029(4) 0.031(4) 0.016(3) 0.001(3) 0.004(3) C20 0.049(5) 0.030(4) 0.035(4) 0.020(4) -0.017(4) -0.014(4) C21 0.088(7) 0.025(4) 0.042(5) 0.007(4) -0.036(5) -0.024(4) C22 0.072(6) 0.031(5) 0.056(6) 0.011(4) -0.030(5) -0.005(4) C23 0.077(7) 0.030(5) 0.051(5) 0.015(4) -0.026(5) -0.018(4) C24 0.048(5) 0.027(4) 0.052(5) 0.020(4) -0.014(4) -0.004(4) C25 0.031(4) 0.025(4) 0.036(4) 0.016(3) 0.000(3) -0.009(3) C26 0.078(7) 0.045(5) 0.023(4) -0.003(4) -0.012(4) 0.012(5) N2 0.032(3) 0.028(3) 0.031(3) 0.007(3) -0.015(3) 0.002(3) O2 0.034(3) 0.036(3) 0.029(3) -0.008(2) -0.007(2) 0.009(2) C27 0.026(3) 0.024(3) 0.020(3) -0.008(2) -0.001(2) 0.008(2) C28 0.041(4) 0.017(3) 0.017(3) -0.002(3) 0.000(3) -0.002(3) C29 0.039(4) 0.026(4) 0.021(4) 0.008(3) 0.001(3) 0.004(3) C30 0.030(4) 0.031(4) 0.020(3) 0.009(3) -0.007(3) 0.007(3) C31 0.048(5) 0.014(3) 0.019(4) -0.003(3) -0.004(3) 0.010(3) C32 0.044(4) 0.023(4) 0.016(3) 0.003(3) -0.006(3) 0.006(3) C33 0.044(3) 0.024(3) 0.022(3) -0.006(2) 0.001(2) 0.003(3) C34 0.039(4) 0.023(4) 0.035(4) -0.006(3) 0.004(3) -0.001(3) C35 0.056(6) 0.024(4) 0.037(5) 0.004(3) 0.010(4) -0.020(4) C36 0.035(3) 0.043(3) 0.035(3) -0.004(3) 0.016(3) -0.006(3) C37 0.082(7) 0.027(4) 0.023(4) -0.002(3) 0.000(4) -0.005(4) C38 0.025(4) 0.031(4) 0.024(4) -0.011(3) 0.003(3) -0.002(3) C39 0.084(7) 0.026(4) 0.030(4) 0.003(3) -0.003(4) 0.002(4) N3 0.046(4) 0.027(3) 0.015(3) 0.003(2) 0.003(3) -0.006(3) O3 0.045(3) 0.034(3) 0.037(3) 0.019(3) 0.011(3) -0.002(3) C40 0.031(4) 0.032(4) 0.030(4) 0.011(3) 0.009(3) 0.009(3) C41 0.041(4) 0.043(5) 0.027(4) 0.019(3) -0.003(3) 0.006(4) C42 0.057(5) 0.023(4) 0.026(4) 0.005(3) -0.001(4) -0.008(4) C43 0.016(3) 0.026(3) 0.027(3) 0.005(2) 0.001(2) 0.008(2) C44 0.029(4) 0.033(4) 0.027(4) 0.000(3) -0.005(3) -0.006(3) C45 0.022(4) 0.030(4) 0.028(4) 0.007(3) 0.001(3) 0.005(3) C46 0.039(4) 0.024(4) 0.032(4) -0.001(3) 0.013(3) 0.005(3) C47 0.044(5) 0.036(5) 0.044(5) -0.002(4) -0.013(4) -0.009(4) C48 0.087(7) 0.037(5) 0.043(5) -0.012(4) -0.003(5) -0.012(5) C49 0.030(4) 0.033(5) 0.072(6) 0.008(4) 0.009(4) -0.009(3) C50 0.033(4) 0.041(5) 0.053(5) 0.020(4) 0.009(4) 0.008(4) C51 0.015(3) 0.037(5) 0.043(4) 0.010(4) 0.004(3) 0.001(3) C52 0.060(6) 0.052(6) 0.039(5) 0.030(4) 0.002(4) 0.012(5) N4 0.037(4) 0.029(3) 0.036(3) 0.013(3) -0.001(3) 0.014(3) O4 0.070(4) 0.031(3) 0.030(3) 0.009(3) -0.003(3) -0.012(3) C53 0.034(4) 0.017(3) 0.022(4) -0.004(3) -0.008(3) 0.000(3) C54 0.030(4) 0.036(5) 0.035(4) -0.006(4) -0.001(3) -0.009(3) C55 0.036(4) 0.038(5) 0.027(4) -0.012(3) -0.015(3) -0.011(4) O5 0.044(3) 0.032(3) 0.033(3) -0.001(2) -0.007(3) -0.005(3) C56 0.048(6) 0.051(6) 0.034(5) 0.018(4) -0.006(4) -0.014(4) C57 0.084(8) 0.053(7) 0.084(8) -0.024(6) -0.011(7) -0.006(6) C58 0.056(6) 0.059(7) 0.052(6) 0.017(5) 0.007(5) 0.007(5) O6 0.053(4) 0.044(4) 0.034(3) 0.009(3) -0.008(3) -0.001(3) C1' 0.046(5) 0.032(4) 0.023(4) 0.001(3) -0.002(3) -0.005(4) C2' 0.042(5) 0.039(5) 0.020(4) 0.008(3) -0.008(3) -0.006(4) C3' 0.032(4) 0.033(4) 0.024(4) 0.009(3) -0.004(3) -0.006(3) C4' 0.029(4) 0.032(4) 0.025(4) 0.002(3) -0.006(3) -0.006(3) C5' 0.052(5) 0.028(4) 0.015(3) 0.000(3) -0.006(3) -0.017(4) C6' 0.043(4) 0.021(4) 0.020(4) -0.002(3) -0.001(3) -0.007(3) C7' 0.017(3) 0.033(3) 0.030(3) 0.000(3) -0.007(2) 0.000(2) C8' 0.036(4) 0.036(5) 0.032(4) 0.002(3) 0.015(3) 0.006(3) C9' 0.055(6) 0.053(6) 0.040(5) 0.003(4) 0.002(4) 0.028(5) C10' 0.046(5) 0.033(5) 0.055(6) -0.007(4) 0.013(4) 0.005(4) C11' 0.047(5) 0.040(5) 0.044(5) -0.014(4) 0.014(4) -0.018(4) C12' 0.033(4) 0.031(4) 0.030(4) -0.005(3) 0.010(3) -0.006(3) C13' 0.060(5) 0.060(5) 0.026(4) -0.015(4) -0.002(3) -0.018(4) N1' 0.035(4) 0.044(4) 0.026(3) -0.015(3) 0.002(3) -0.005(3) O1' 0.044(3) 0.040(3) 0.033(3) 0.006(3) -0.005(3) 0.005(3) C14' 0.033(4) 0.019(4) 0.024(4) 0.011(3) -0.013(3) -0.011(3) C15' 0.023(4) 0.034(4) 0.018(3) 0.011(3) -0.003(3) 0.007(3) C16' 0.045(5) 0.023(4) 0.018(3) -0.004(3) -0.012(3) -0.001(3) C17' 0.040(4) 0.026(4) 0.016(3) 0.001(3) -0.003(3) 0.004(3) C18' 0.051(5) 0.025(4) 0.019(3) -0.001(3) -0.013(3) -0.012(3) C19' 0.033(4) 0.031(4) 0.019(3) 0.008(3) 0.002(3) 0.002(3) C20' 0.071(6) 0.019(4) 0.034(4) 0.010(3) -0.001(4) 0.007(4) C21' 0.057(6) 0.046(5) 0.043(5) 0.016(4) 0.009(4) -0.004(4) C22' 0.068(6) 0.036(5) 0.046(5) 0.007(4) 0.011(5) 0.004(4) C23' 0.053(6) 0.052(6) 0.063(6) 0.027(5) 0.006(5) 0.015(5) C24' 0.049(5) 0.043(5) 0.049(5) 0.019(4) 0.012(4) 0.009(4) C25' 0.062(6) 0.033(5) 0.034(4) 0.022(4) 0.004(4) 0.012(4) C26' 0.033(4) 0.056(6) 0.042(5) 0.011(4) -0.024(4) -0.017(4) N2' 0.041(4) 0.032(4) 0.027(3) 0.013(3) -0.006(3) 0.001(3) O2' 0.041(3) 0.029(3) 0.029(3) -0.002(2) 0.007(2) -0.009(2) C27' 0.048(5) 0.028(4) 0.012(3) 0.000(3) 0.001(3) -0.001(3) C28' 0.039(4) 0.024(4) 0.018(3) -0.003(3) -0.001(3) -0.015(3) C29' 0.043(4) 0.035(4) 0.016(3) -0.003(3) -0.012(3) 0.009(4) C30' 0.041(4) 0.021(4) 0.016(3) -0.002(3) -0.005(3) -0.008(3) C31' 0.058(5) 0.021(4) 0.014(3) 0.003(3) -0.007(3) 0.002(3) C32' 0.052(5) 0.017(4) 0.015(3) -0.006(3) -0.008(3) -0.008(3) C33' 0.050(5) 0.024(4) 0.013(3) -0.004(3) -0.004(3) -0.008(3) C34' 0.071(6) 0.027(4) 0.015(3) 0.001(3) -0.014(4) 0.007(4) C35' 0.064(6) 0.046(5) 0.023(4) -0.012(3) -0.023(4) 0.013(4) C36' 0.042(5) 0.036(4) 0.030(4) -0.017(3) -0.002(3) -0.007(3) C37' 0.042(4) 0.021(4) 0.029(4) -0.011(3) -0.015(3) 0.006(3) C38' 0.055(5) 0.018(4) 0.022(4) -0.004(3) -0.018(3) 0.003(3) C39' 0.048(5) 0.024(4) 0.026(4) 0.001(3) 0.001(3) -0.012(3) N3' 0.061(4) 0.020(3) 0.024(3) -0.004(3) -0.002(3) -0.019(3) O3' 0.055(4) 0.024(3) 0.037(3) 0.005(2) -0.004(3) -0.015(2) C40' 0.038(4) 0.033(4) 0.034(4) 0.012(4) -0.003(3) 0.002(3) C41' 0.025(3) 0.038(3) 0.025(3) 0.006(3) 0.005(2) 0.001(3) C42' 0.010(3) 0.045(5) 0.025(4) 0.001(3) -0.006(3) -0.008(3) C43' 0.029(4) 0.022(4) 0.021(3) 0.004(3) 0.004(3) -0.003(3) C44' 0.028(4) 0.026(4) 0.026(4) 0.010(3) 0.007(3) -0.010(3) C45' 0.014(2) 0.026(3) 0.032(3) 0.002(2) -0.007(2) -0.001(2) C46' 0.037(4) 0.026(4) 0.048(5) 0.005(4) -0.009(4) -0.007(3) C47' 0.077(7) 0.028(5) 0.056(6) -0.013(4) -0.016(5) -0.008(4) C48' 0.065(7) 0.057(7) 0.082(8) -0.029(6) 0.000(6) -0.007(6) C49' 0.072(7) 0.031(6) 0.113(10) -0.026(6) -0.042(7) 0.011(5) C50' 0.043(5) 0.026(5) 0.091(8) 0.003(5) -0.042(5) 0.000(4) C51' 0.023(4) 0.024(4) 0.068(6) 0.002(4) -0.023(4) 0.001(3) C52' 0.036(4) 0.050(5) 0.049(4) 0.026(4) -0.008(3) -0.027(4) N4' 0.040(3) 0.032(3) 0.040(3) 0.013(2) -0.008(3) 0.004(2) O4' 0.033(3) 0.040(3) 0.031(3) -0.001(3) 0.009(2) 0.008(3) C53' 0.037(4) 0.045(5) 0.020(4) -0.019(3) -0.004(3) -0.003(4) C54' 0.038(4) 0.033(5) 0.033(4) -0.010(4) -0.001(3) -0.012(3) C55' 0.055(5) 0.020(4) 0.034(4) -0.005(3) 0.002(4) -0.010(4) O5' 0.042(3) 0.036(3) 0.022(3) -0.007(2) -0.004(2) -0.011(3) C56' 0.034(5) 0.039(5) 0.040(5) 0.024(4) -0.002(3) -0.008(4) C57' 0.095(10) 0.046(7) 0.174(16) -0.035(8) 0.046(10) -0.009(7) C58' 0.049(5) 0.071(7) 0.035(5) 0.012(5) 0.013(4) 0.012(5) O6' 0.025(3) 0.044(3) 0.036(3) 0.014(3) -0.011(2) 0.001(2) C59 0.119(7) 0.052(5) 0.116(9) -0.023(6) 0.043(9) 0.005(8) C60 0.106(7) 0.075(8) 0.108(10) -0.018(7) 0.027(8) 0.002(6) C61 0.115(6) 0.080(9) 0.055(5) 0.019(6) 0.007(7) 0.006(6) C62 0.126(8) 0.075(8) 0.076(8) 0.014(6) 0.014(7) -0.002(7) C63 0.125(9) 0.21(2) 0.091(11) 0.039(13) -0.030(10) 0.026(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.365(10) . ? C1 C2 1.369(12) . ? C1 C6 1.383(12) . ? C2 C3 1.386(11) . ? C3 O1 1.383(10) . ? C3 C4 1.398(11) . ? C4 C5 1.386(11) . ? C4 C15 1.473(11) . ? C5 C6 1.444(11) . ? C6 C7 1.421(12) . ? C7 C12 1.387(12) . ? C7 C8 1.402(13) . ? C8 C9 1.417(13) . ? C9 C10 1.394(15) . ? C10 C11 1.334(15) . ? C11 C12 1.403(12) . ? C12 N1 1.392(12) . ? C13 N1 1.443(11) . ? C14 N2 1.327(10) . ? C14 C19 1.400(12) . ? C14 C15 1.451(11) . ? C15 C16 1.397(11) . ? C16 O2 1.356(9) . ? C16 C17 1.409(11) . ? C17 C18 1.382(10) . ? C17 C30 1.508(10) . ? C18 C19 1.354(11) . ? C19 C20 1.471(11) . ? C20 C21 1.409(12) . ? C20 C25 1.425(13) . ? C21 C22 1.402(14) . ? C22 C23 1.329(15) . ? C23 C24 1.372(13) . ? C24 C25 1.369(12) . ? C25 N2 1.391(10) . ? C26 N2 1.474(11) . ? C27 N3 1.358(10) . ? C27 C28 1.420(10) . ? C27 C32 1.430(10) . ? C28 C29 1.359(11) . ? C28 C43 1.511(10) . ? C29 O3 1.344(9) . ? C29 C30 1.439(10) . ? C30 C31 1.347(11) . ? C31 C32 1.390(10) . ? C32 C33 1.416(11) . ? C33 C34 1.386(11) . ? C33 C38 1.433(11) . ? C34 C35 1.334(12) . ? C35 C36 1.386(12) . ? C36 C37 1.392(12) . ? C37 C38 1.377(12) . ? C38 N3 1.335(10) . ? C39 N3 1.495(11) . ? C40 N4 1.387(10) . ? C40 C41 1.397(12) . ? C40 C45 1.400(11) . ? C41 C42 1.400(11) . ? C42 O4 1.370(10) . ? C42 C43 1.413(11) . ? C43 C44 1.390(11) . ? C44 C45 1.385(11) . ? C45 C46 1.450(11) . ? C46 C47 1.378(12) . ? C46 C51 1.429(11) . ? C47 C48 1.374(13) . ? C48 C49 1.364(14) . ? C49 C50 1.374(14) . ? C50 C51 1.448(12) . ? C51 N4 1.379(11) . ? C52 N4 1.469(10) . ? C53 O5 1.208(9) . ? C53 C55 1.492(11) . ? C53 C54 1.505(11) . ? C56 O6 1.177(11) . ? C56 C57 1.475(14) . ? C56 C58 1.545(14) . ? C1' C2' 1.386(12) . ? C1' N1' 1.419(10) . ? C1' C6' 1.427(11) . ? C2' C3' 1.387(11) . ? C3' O1' 1.364(9) . ? C3' C4' 1.414(10) . ? C4' C5' 1.365(11) . ? C4' C15' 1.522(11) . ? C5' C6' 1.371(10) . ? C6' C7' 1.451(11) . ? C7' C8' 1.352(11) . ? C7' C12' 1.458(11) . ? C8' C9' 1.364(13) . ? C9' C10' 1.404(14) . ? C10' C11' 1.402(14) . ? C11' C12' 1.373(12) . ? C12' N1' 1.361(11) . ? C13' N1' 1.451(10) . ? C14' C15' 1.367(11) . ? C14' N2' 1.390(10) . ? C14' C19' 1.462(11) . ? C15' C16' 1.415(10) . ? C16' O2' 1.333(10) . ? C16' C17' 1.438(10) . ? C17' C18' 1.347(11) . ? C17' C30' 1.481(10) . ? C18' C19' 1.375(11) . ? C19' C20' 1.422(12) . ? C20' C21' 1.395(13) . ? C20' C25' 1.432(13) . ? C21' C22' 1.318(13) . ? C22' C23' 1.403(15) . ? C23' C24' 1.396(15) . ? C24' C25' 1.393(13) . ? C25' N2' 1.385(12) . ? C26' N2' 1.458(11) . ? C27' C28' 1.379(11) . ? C27' N3' 1.395(10) . ? C27' C32' 1.433(10) . ? C28' C29' 1.410(11) . ? C28' C43' 1.500(10) . ? C29' O3' 1.376(9) . ? C29' C30' 1.421(11) . ? C30' C31' 1.382(11) . ? C31' C32' 1.370(11) . ? C32' C33' 1.411(11) . ? C33' C38' 1.423(11) . ? C33' C34' 1.426(11) . ? C34' C35' 1.344(13) . ? C35' C36' 1.426(13) . ? C36' C37' 1.404(11) . ? C37' C38' 1.339(11) . ? C38' N3' 1.403(10) . ? C39' N3' 1.459(10) . ? C40' C41' 1.365(12) . ? C40' N4' 1.395(10) . ? C40' C45' 1.429(11) . ? C41' C42' 1.373(11) . ? C42' O4' 1.361(10) . ? C42' C43' 1.386(10) . ? C43' C44' 1.366(11) . ? C44' C45' 1.394(10) . ? C45' C46' 1.447(11) . ? C46' C47' 1.376(14) . ? C46' C51' 1.411(13) . ? C47' C48' 1.401(15) . ? C48' C49' 1.452(19) . ? C49' C50' 1.324(17) . ? C50' C51' 1.378(12) . ? C51' N4' 1.353(12) . ? C52' N4' 1.443(11) . ? C53' O5' 1.248(10) . ? C53' C54' 1.433(11) . ? C53' C55' 1.531(12) . ? C56' O6' 1.187(10) . ? C56' C58' 1.484(13) . ? C56' C57' 1.545(15) . ? C59 C60 1.5311 . ? C60 C61 1.5331 . ? C61 C62 1.5331 . ? C62 C63 1.5312 . ? 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 N1 C1 C2 130.0(7) . . ? N1 C1 C6 108.4(7) . . ? C2 C1 C6 121.5(7) . . ? C1 C2 C3 119.3(7) . . ? O1 C3 C2 117.3(8) . . ? O1 C3 C4 120.4(7) . . ? C2 C3 C4 122.3(8) . . ? C5 C4 C3 117.8(7) . . ? C5 C4 C15 120.9(7) . . ? C3 C4 C15 121.2(7) . . ? C4 C5 C6 120.5(7) . . ? C1 C6 C7 108.0(7) . . ? C1 C6 C5 118.3(7) . . ? C7 C6 C5 133.7(8) . . ? C12 C7 C8 120.6(8) . . ? C12 C7 C6 106.5(8) . . ? C8 C7 C6 132.9(8) . . ? C7 C8 C9 115.8(9) . . ? C10 C9 C8 122.0(10) . . ? C11 C10 C9 121.5(10) . . ? C10 C11 C12 118.2(9) . . ? C7 C12 N1 108.3(8) . . ? C7 C12 C11 121.9(9) . . ? N1 C12 C11 129.8(9) . . ? C1 N1 C12 108.8(7) . . ? C1 N1 C13 125.6(7) . . ? C12 N1 C13 125.6(7) . . ? N2 C14 C19 111.3(7) . . ? N2 C14 C15 131.1(8) . . ? C19 C14 C15 117.6(7) . . ? C16 C15 C14 118.2(7) . . ? C16 C15 C4 120.2(7) . . ? C14 C15 C4 121.6(7) . . ? O2 C16 C15 116.5(7) . . ? O2 C16 C17 122.4(7) . . ? C15 C16 C17 121.1(7) . . ? C18 C17 C16 119.7(7) . . ? C18 C17 C30 122.7(7) . . ? C16 C17 C30 117.6(6) . . ? C19 C18 C17 120.2(8) . . ? C18 C19 C14 123.1(7) . . ? C18 C19 C20 131.1(8) . . ? C14 C19 C20 105.7(7) . . ? C21 C20 C25 119.3(8) . . ? C21 C20 C19 135.7(9) . . ? C25 C20 C19 105.0(7) . . ? C22 C21 C20 117.9(10) . . ? C23 C22 C21 120.8(9) . . ? C22 C23 C24 123.1(10) . . ? C25 C24 C23 119.0(10) . . ? C24 C25 N2 131.6(8) . . ? C24 C25 C20 119.8(8) . . ? N2 C25 C20 108.6(7) . . ? C14 N2 C25 109.4(7) . . ? C14 N2 C26 129.0(7) . . ? C25 N2 C26 121.6(7) . . ? N3 C27 C28 132.4(7) . . ? N3 C27 C32 108.4(6) . . ? C28 C27 C32 119.0(6) . . ? C29 C28 C27 119.1(7) . . ? C29 C28 C43 119.5(7) . . ? C27 C28 C43 121.3(6) . . ? O3 C29 C28 119.0(7) . . ? O3 C29 C30 118.8(7) . . ? C28 C29 C30 122.1(7) . . ? C31 C30 C29 118.0(7) . . ? C31 C30 C17 122.4(6) . . ? C29 C30 C17 119.6(6) . . ? C30 C31 C32 122.6(7) . . ? C31 C32 C33 134.4(7) . . ? C31 C32 C27 119.1(7) . . ? C33 C32 C27 106.3(6) . . ? C34 C33 C32 134.5(7) . . ? C34 C33 C38 119.3(7) . . ? C32 C33 C38 105.8(7) . . ? C35 C34 C33 121.8(8) . . ? C34 C35 C36 119.6(7) . . ? C35 C36 C37 121.3(8) . . ? C38 C37 C36 119.7(8) . . ? N3 C38 C37 132.1(8) . . ? N3 C38 C33 109.3(7) . . ? C37 C38 C33 118.4(7) . . ? C38 N3 C27 110.1(6) . . ? C38 N3 C39 121.0(7) . . ? C27 N3 C39 128.9(7) . . ? N4 C40 C41 127.3(7) . . ? N4 C40 C45 110.3(7) . . ? C41 C40 C45 122.3(7) . . ? C40 C41 C42 117.6(7) . . ? O4 C42 C41 115.7(7) . . ? O4 C42 C43 123.2(7) . . ? C41 C42 C43 121.1(7) . . ? C44 C43 C42 119.1(7) . . ? C44 C43 C28 122.2(6) . . ? C42 C43 C28 118.5(7) . . ? C45 C44 C43 121.1(7) . . ? C44 C45 C40 118.6(7) . . ? C44 C45 C46 134.2(7) . . ? C40 C45 C46 107.1(7) . . ? C47 C46 C51 121.3(8) . . ? C47 C46 C45 134.0(8) . . ? C51 C46 C45 104.7(7) . . ? C48 C47 C46 118.4(9) . . ? C49 C48 C47 122.6(10) . . ? C48 C49 C50 121.6(9) . . ? C49 C50 C51 118.1(8) . . ? N4 C51 C46 110.7(7) . . ? N4 C51 C50 131.3(8) . . ? C46 C51 C50 117.9(8) . . ? C51 N4 C40 107.1(6) . . ? C51 N4 C52 125.5(7) . . ? C40 N4 C52 127.3(8) . . ? O5 C53 C55 122.0(7) . . ? O5 C53 C54 121.7(7) . . ? C55 C53 C54 116.3(7) . . ? O6 C56 C57 122.7(10) . . ? O6 C56 C58 125.2(10) . . ? C57 C56 C58 112.0(9) . . ? C2' C1' N1' 129.0(7) . . ? C2' C1' C6' 122.9(7) . . ? N1' C1' C6' 108.0(7) . . ? C3' C2' C1' 116.3(7) . . ? O1' C3' C2' 116.3(7) . . ? O1' C3' C4' 121.9(7) . . ? C2' C3' C4' 121.6(7) . . ? C5' C4' C3' 120.0(7) . . ? C5' C4' C15' 119.6(6) . . ? C3' C4' C15' 120.3(7) . . ? C4' C5' C6' 121.0(7) . . ? C5' C6' C1' 118.0(7) . . ? C5' C6' C7' 134.1(7) . . ? C1' C6' C7' 107.9(6) . . ? C8' C7' C6' 136.5(7) . . ? C8' C7' C12' 118.6(8) . . ? C6' C7' C12' 104.9(6) . . ? C7' C8' C9' 124.0(9) . . ? C8' C9' C10' 116.8(9) . . ? C11' C10' C9' 122.9(8) . . ? C12' C11' C10' 118.3(9) . . ? N1' C12' C11' 130.5(8) . . ? N1' C12' C7' 110.1(7) . . ? C11' C12' C7' 119.4(8) . . ? C12' N1' C1' 109.1(6) . . ? C12' N1' C13' 127.1(8) . . ? C1' N1' C13' 123.7(7) . . ? C15' C14' N2' 131.5(7) . . ? C15' C14' C19' 120.6(6) . . ? N2' C14' C19' 108.0(7) . . ? C14' C15' C16' 119.1(7) . . ? C14' C15' C4' 122.8(7) . . ? C16' C15' C4' 118.2(6) . . ? O2' C16' C15' 117.7(6) . . ? O2' C16' C17' 122.4(7) . . ? C15' C16' C17' 119.9(7) . . ? C18' C17' C16' 119.1(7) . . ? C18' C17' C30' 121.8(7) . . ? C16' C17' C30' 119.0(7) . . ? C17' C18' C19' 123.1(7) . . ? C18' C19' C20' 136.5(8) . . ? C18' C19' C14' 117.8(7) . . ? C20' C19' C14' 105.7(7) . . ? C21' C20' C19' 135.1(9) . . ? C21' C20' C25' 116.4(9) . . ? C19' C20' C25' 108.5(8) . . ? C22' C21' C20' 122.3(10) . . ? C21' C22' C23' 121.7(10) . . ? C24' C23' C22' 119.9(10) . . ? C25' C24' C23' 117.5(10) . . ? N2' C25' C24' 130.0(10) . . ? N2' C25' C20' 107.8(8) . . ? C24' C25' C20' 122.2(9) . . ? C25' N2' C14' 110.0(7) . . ? C25' N2' C26' 122.6(8) . . ? C14' N2' C26' 127.4(7) . . ? C28' C27' N3' 131.0(7) . . ? C28' C27' C32' 121.9(7) . . ? N3' C27' C32' 106.9(7) . . ? C27' C28' C29' 117.1(7) . . ? C27' C28' C43' 123.6(6) . . ? C29' C28' C43' 119.2(7) . . ? O3' C29' C28' 117.7(7) . . ? O3' C29' C30' 120.2(7) . . ? C28' C29' C30' 122.0(7) . . ? C31' C30' C29' 118.1(7) . . ? C31' C30' C17' 123.6(7) . . ? C29' C30' C17' 118.3(7) . . ? C32' C31' C30' 122.0(7) . . ? C31' C32' C33' 133.0(7) . . ? C31' C32' C27' 118.6(7) . . ? C33' C32' C27' 108.3(7) . . ? C32' C33' C38' 107.3(6) . . ? C32' C33' C34' 136.3(7) . . ? C38' C33' C34' 116.1(7) . . ? C35' C34' C33' 121.3(8) . . ? C34' C35' C36' 121.3(8) . . ? C37' C36' C35' 117.8(8) . . ? C38' C37' C36' 120.5(8) . . ? C37' C38' N3' 129.3(7) . . ? C37' C38' C33' 122.9(7) . . ? N3' C38' C33' 107.7(7) . . ? C27' N3' C38' 109.6(6) . . ? C27' N3' C39' 126.6(7) . . ? C38' N3' C39' 123.6(7) . . ? C41' C40' N4' 132.5(8) . . ? C41' C40' C45' 120.2(7) . . ? N4' C40' C45' 107.1(7) . . ? C40' C41' C42' 119.3(7) . . ? O4' C42' C41' 117.2(7) . . ? O4' C42' C43' 120.7(7) . . ? C41' C42' C43' 122.0(7) . . ? C44' C43' C42' 119.0(7) . . ? C44' C43' C28' 120.7(6) . . ? C42' C43' C28' 120.3(7) . . ? C43' C44' C45' 120.9(7) . . ? C44' C45' C40' 118.4(7) . . ? C44' C45' C46' 134.6(7) . . ? C40' C45' C46' 106.9(7) . . ? C47' C46' C51' 118.6(8) . . ? C47' C46' C45' 135.4(8) . . ? C51' C46' C45' 106.0(8) . . ? C46' C47' C48' 121.4(11) . . ? C47' C48' C49' 116.2(11) . . ? C50' C49' C48' 123.0(10) . . ? C49' C50' C51' 119.0(11) . . ? N4' C51' C50' 128.5(10) . . ? N4' C51' C46' 109.8(7) . . ? C50' C51' C46' 121.7(10) . . ? C51' N4' C40' 110.1(7) . . ? C51' N4' C52' 126.3(8) . . ? C40' N4' C52' 123.3(8) . . ? O5' C53' C54' 123.3(8) . . ? O5' C53' C55' 119.5(7) . . ? C54' C53' C55' 117.2(7) . . ? O6' C56' C58' 124.1(9) . . ? O6' C56' C57' 121.6(9) . . ? C58' C56' C57' 114.3(9) . . ? C59 C60 C61 113.3 . . ? C62 C61 C60 113.8 . . ? C63 C62 C61 113.3 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1 O6 0.82 2.09 2.844(9) 153.5 . O2 H2a O5 0.82 2.14 2.817(8) 139.4 . O3 H3 O6 0.82 2.27 2.966(9) 143.0 . O4 H4 O5 0.82 2.19 2.938(8) 152.0 . O1' H1' O6' 0.82 2.12 2.870(9) 153.1 . O2' H2a' O5' 0.82 2.08 2.831(8) 152.8 . O3' H3' O6' 0.82 2.25 2.979(8) 148.1 . O4' H4' O5' 0.82 2.20 2.954(8) 153.2 . _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.55 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.378 _refine_diff_density_min -0.386 _refine_diff_density_rms 0.071