Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_luv13 _database_code_CSD 191531 _journal_coden_Cambridge 182 loop_ _publ_author_name 'Padmanabhan Balaram' 'Subrayashastry Aravinda' 'Shrilakshmi Desiraju' 'Narayanaswamy Shamala' _publ_contact_author_name 'Prof Padmanabhan Balaram' _publ_contact_author_address ; Molecular Biophysics Unit Indian Institute of Science C. V. Raman Avenue Bangalore Karnataka 560 012 INDIA ; _publ_contact_author_email 'PB@MBU.IISC.ERNET.IN' _publ_requested_journal 'Chemical Communications' _publ_section_title ; A Right Handed Peptide Helix Containing a Central Double D-Amino Acid Segment ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; t-Butoxycarbonyl-leucyl-(alpha-aminoisobutyryl)-valyl-alanyl-leucyl- (alpha-aminoisobutyryl)-valyl-D-alanyl-D-leucyl-(alpha-aminoisobutyryl)-leucyl -(alpha-aminoisobutyryl)-valyl-methyl ester monohydrate ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C67 H121 N13 O16 * H2O' _chemical_formula_sum 'C67 H121 N13 O17' _chemical_formula_weight 1380.77 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' .0106 .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 'P21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 17.179(5) _cell_length_b 13.686(4) _cell_length_c 19.053(6) _cell_angle_alpha 90.00 _cell_angle_beta 108.845(5) _cell_angle_gamma 90.00 _cell_volume 4239(2) _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 ? _exptl_crystal_colour 'colour less' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.082 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1500 _exptl_absorpt_coefficient_mu 0.078 _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 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 52023 _diffrn_reflns_av_R_equivalents 0.0441 _diffrn_reflns_av_sigmaI/netI 0.0587 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.13 _diffrn_reflns_theta_max 26.82 _reflns_number_total 16075 _reflns_number_gt 8457 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.1387P)^2^+0.4614P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 1.2(15) _refine_ls_number_reflns 16075 _refine_ls_number_parameters 874 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1592 _refine_ls_R_factor_gt 0.0868 _refine_ls_wR_factor_ref 0.2629 _refine_ls_wR_factor_gt 0.2181 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.209 _refine_ls_shift/su_mean 0.015 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C -0.3968(7) 0.1507(9) -0.0979(6) 0.181(5) Uani 1 1 d . . . H1A H -0.4303 0.2076 -0.1003 0.272 Uiso 1 1 calc R . . H1B H -0.4247 0.0942 -0.0880 0.272 Uiso 1 1 calc R . . H1C H -0.3870 0.1425 -0.1444 0.272 Uiso 1 1 calc R . . C2 C -0.2594(11) 0.0786(9) -0.0260(12) 0.317(13) Uani 1 1 d . . . H2A H -0.2483 0.0648 -0.0713 0.475 Uiso 1 1 calc R . . H2B H -0.2837 0.0223 -0.0114 0.475 Uiso 1 1 calc R . . H2C H -0.2089 0.0944 0.0122 0.475 Uiso 1 1 calc R . . C3 C -0.3373(7) 0.1907(11) 0.0334(6) 0.189(5) Uani 1 1 d . . . H3A H -0.3751 0.2446 0.0230 0.283 Uiso 1 1 calc R . . H3B H -0.2876 0.2088 0.0718 0.283 Uiso 1 1 calc R . . H3C H -0.3618 0.1356 0.0496 0.283 Uiso 1 1 calc R . . C4 C -0.3171(7) 0.1630(8) -0.0377(5) 0.155(4) Uani 1 1 d . . . O O -0.2799(3) 0.2493(5) -0.0575(2) 0.1072(13) Uani 1 1 d . . . C0' C -0.2117(4) 0.2907(6) -0.0103(3) 0.0960(18) Uani 1 1 d . . . O0 O -0.1664(3) 0.2543(5) 0.0467(2) 0.1090(13) Uani 1 1 d . . . N1 N -0.1985(3) 0.3792(5) -0.0347(2) 0.0842(12) Uani 1 1 d . . . H1 H -0.2331 0.4018 -0.0748 0.101 Uiso 1 1 calc R . . C1A C -0.1284(3) 0.4371(5) 0.0042(3) 0.0847(15) Uani 1 1 d . . . H1A1 H -0.0796 0.3972 0.0089 0.102 Uiso 1 1 calc R . . C1' C -0.1261(3) 0.4631(5) 0.0832(3) 0.0811(15) Uani 1 1 d . . . O1 O -0.0599(2) 0.4868(4) 0.1308(2) 0.0970(12) Uani 1 1 d . . . C1B C -0.1227(3) 0.5257(6) -0.0404(3) 0.0962(17) Uani 1 1 d . . . H1B1 H -0.1412 0.5069 -0.0922 0.115 Uiso 1 1 calc R . . H1B2 H -0.1614 0.5736 -0.0340 0.115 Uiso 1 1 calc R . . C1G C -0.0440(6) 0.5737(9) -0.0252(5) 0.159(4) Uani 1 1 d . . . H1G H -0.0228 0.5844 0.0285 0.191 Uiso 1 1 calc R . . C1D1 C -0.0535(6) 0.6753(10) -0.0617(7) 0.209(6) Uani 1 1 d . . . H1D1 H -0.0002 0.7046 -0.0517 0.313 Uiso 1 1 calc R . . H1D2 H -0.0869 0.7158 -0.0419 0.313 Uiso 1 1 calc R . . H1D3 H -0.0791 0.6687 -0.1143 0.313 Uiso 1 1 calc R . . C1D2 C 0.0201(7) 0.5091(15) -0.0450(8) 0.256(9) Uani 1 1 d . . . H1D4 H 0.0715 0.5434 -0.0330 0.384 Uiso 1 1 calc R . . H1D5 H 0.0007 0.4945 -0.0971 0.384 Uiso 1 1 calc R . . H1D6 H 0.0278 0.4493 -0.0172 0.384 Uiso 1 1 calc R . . N2 N -0.1966(3) 0.4575(5) 0.0994(2) 0.0831(12) Uani 1 1 d . . . H2 H -0.2415 0.4444 0.0644 0.100 Uiso 1 1 calc R . . C2A C -0.1994(3) 0.4730(6) 0.1743(3) 0.0875(16) Uani 1 1 d . . . C2' C -0.1301(3) 0.4152(6) 0.2307(3) 0.0822(15) Uani 1 1 d . . . O2 O -0.0922(2) 0.4459(5) 0.2923(2) 0.0974(11) Uani 1 1 d . . . C2B1 C -0.2805(4) 0.4325(8) 0.1776(3) 0.117(2) Uani 1 1 d . . . H2B1 H -0.2840 0.3642 0.1657 0.176 Uiso 1 1 calc R . . H2B2 H -0.3253 0.4666 0.1427 0.176 Uiso 1 1 calc R . . H2B3 H -0.2835 0.4412 0.2267 0.176 Uiso 1 1 calc R . . C2B2 C -0.1904(5) 0.5835(7) 0.1945(4) 0.125(2) Uani 1 1 d . . . H2B4 H -0.1386 0.6069 0.1923 0.188 Uiso 1 1 calc R . . H2B5 H -0.1928 0.5925 0.2437 0.188 Uiso 1 1 calc R . . H2B6 H -0.2343 0.6193 0.1599 0.188 Uiso 1 1 calc R . . N3 N -0.1167(2) 0.3240(5) 0.2103(2) 0.0752(11) Uani 1 1 d . . . H3 H -0.1455 0.3034 0.1670 0.090 Uiso 1 1 calc R . . C3A C -0.0566(3) 0.2605(5) 0.2579(3) 0.0770(14) Uani 1 1 d . . . H3A1 H -0.0679 0.2570 0.3050 0.092 Uiso 1 1 calc R . . C3' C 0.0309(3) 0.2985(5) 0.2751(2) 0.0708(13) Uani 1 1 d . . . O3 O 0.0826(2) 0.2877(4) 0.33629(16) 0.0804(10) Uani 1 1 d . . . C3B C -0.0654(4) 0.1557(6) 0.2257(4) 0.111(2) Uani 1 1 d . . . H3B1 H -0.0672 0.1597 0.1739 0.133 Uiso 1 1 calc R . . C3G1 C 0.0049(5) 0.0900(6) 0.2668(4) 0.128(3) Uani 1 1 d . . . H3G1 H 0.0556 0.1171 0.2646 0.192 Uiso 1 1 calc R . . H3G2 H -0.0032 0.0264 0.2442 0.192 Uiso 1 1 calc R . . H3G3 H 0.0071 0.0845 0.3176 0.192 Uiso 1 1 calc R . . C3G2 C -0.1458(5) 0.1125(7) 0.2278(6) 0.169(4) Uani 1 1 d . . . H3G4 H -0.1521 0.0477 0.2074 0.253 Uiso 1 1 calc R . . H3G5 H -0.1907 0.1526 0.1991 0.253 Uiso 1 1 calc R . . H3G6 H -0.1457 0.1098 0.2782 0.253 Uiso 1 1 calc R . . N4 N 0.0502(3) 0.3402(5) 0.2191(2) 0.0736(11) Uani 1 1 d . . . H4 H 0.0141 0.3424 0.1756 0.088 Uiso 1 1 calc R . . C4A C 0.1317(3) 0.3819(5) 0.2313(3) 0.0814(14) Uani 1 1 d . . . H4A H 0.1725 0.3300 0.2498 0.098 Uiso 1 1 calc R . . C4' C 0.1491(3) 0.4617(5) 0.2892(3) 0.0793(14) Uani 1 1 d . . . O4 O 0.2168(2) 0.4700(5) 0.3368(2) 0.1001(12) Uani 1 1 d . . . C4B C 0.1391(4) 0.4199(7) 0.1580(3) 0.110(2) Uani 1 1 d . . . H4B1 H 0.1286 0.3675 0.1227 0.165 Uiso 1 1 calc R . . H4B2 H 0.1936 0.4448 0.1663 0.165 Uiso 1 1 calc R . . H4B3 H 0.0997 0.4711 0.1391 0.165 Uiso 1 1 calc R . . N5 N 0.0880(3) 0.5242(5) 0.2850(3) 0.0917(14) Uani 1 1 d . . . H5 H 0.0421 0.5178 0.2496 0.110 Uiso 1 1 calc R . . C5A C 0.0964(5) 0.6021(6) 0.3379(4) 0.122(3) Uani 1 1 d . . . H5A H 0.1456 0.6390 0.3388 0.146 Uiso 1 1 calc R . . C5' C 0.1126(4) 0.5624(6) 0.4153(4) 0.109(2) Uani 1 1 d . . . O5 O 0.1673(3) 0.5918(5) 0.4701(3) 0.1321(19) Uani 1 1 d . . . C5B C 0.0294(8) 0.6674(6) 0.3131(8) 0.203(5) Uani 1 1 d D . . H5B1 H -0.0129 0.6316 0.2758 0.243 Uiso 1 1 calc R . . H5B2 H 0.0093 0.6752 0.3549 0.243 Uiso 1 1 calc R . . C5G C 0.0282(9) 0.7708(10) 0.2810(18) 0.53(3) Uani 1 1 d D . . H5G H 0.0229 0.7593 0.2289 0.631 Uiso 1 1 calc R . . C5D1 C 0.1130(16) 0.8199(18) 0.313(2) 0.60(4) Uani 1 1 d D . . H5D1 H 0.1072 0.8802 0.3366 0.902 Uiso 1 1 calc R . . H5D2 H 0.1351 0.8329 0.2737 0.902 Uiso 1 1 calc R . . H5D3 H 0.1495 0.7773 0.3488 0.902 Uiso 1 1 calc R . . C5D2 C -0.0570(10) 0.8094(13) 0.2779(12) 0.347(14) Uani 1 1 d D . . H5D4 H -0.0505 0.8633 0.3116 0.520 Uiso 1 1 calc R . . H5D5 H -0.0874 0.7582 0.2917 0.520 Uiso 1 1 calc R . . H5D6 H -0.0863 0.8309 0.2284 0.520 Uiso 1 1 calc R . . N6 N 0.0598(3) 0.4913(5) 0.4231(3) 0.0961(16) Uani 1 1 d . . . H6 H 0.0234 0.4696 0.3837 0.115 Uiso 1 1 calc R . . C6A C 0.0615(3) 0.4504(7) 0.4934(3) 0.113(2) Uani 1 1 d . . . C6' C 0.1460(3) 0.4032(6) 0.5321(3) 0.0896(18) Uani 1 1 d . . . O6 O 0.1857(2) 0.4206(5) 0.59719(19) 0.1101(15) Uani 1 1 d . . . C6B1 C -0.0044(4) 0.3718(9) 0.4775(4) 0.150(4) Uani 1 1 d . . . H6B1 H 0.0065 0.3230 0.4457 0.225 Uiso 1 1 calc R . . H6B2 H -0.0573 0.4006 0.4536 0.225 Uiso 1 1 calc R . . H6B3 H -0.0040 0.3421 0.5233 0.225 Uiso 1 1 calc R . . C6B2 C 0.0448(5) 0.5290(11) 0.5455(5) 0.197(6) Uani 1 1 d . . . H6B4 H -0.0073 0.5598 0.5214 0.296 Uiso 1 1 calc R . . H6B5 H 0.0876 0.5773 0.5567 0.296 Uiso 1 1 calc R . . H6B6 H 0.0437 0.4987 0.5906 0.296 Uiso 1 1 calc R . . N7 N 0.1707(2) 0.3379(5) 0.4919(2) 0.0753(12) Uani 1 1 d . . . H7 H 0.1410 0.3274 0.4466 0.090 Uiso 1 1 calc R . . C7A C 0.2474(3) 0.2839(5) 0.5236(2) 0.0718(13) Uani 1 1 d . . . H7A H 0.2485 0.2607 0.5725 0.086 Uiso 1 1 calc R . . C7' C 0.3217(3) 0.3489(5) 0.5353(2) 0.0632(12) Uani 1 1 d . . . O7 O 0.3803(2) 0.3447(4) 0.59230(17) 0.0751(9) Uani 1 1 d . . . C7B C 0.2493(3) 0.1925(5) 0.4763(3) 0.0833(15) Uani 1 1 d . . . H7B H 0.2421 0.2145 0.4257 0.100 Uiso 1 1 calc R . . C7G1 C 0.3324(4) 0.1425(6) 0.5055(4) 0.109(2) Uani 1 1 d . . . H7G1 H 0.3751 0.1888 0.5076 0.164 Uiso 1 1 calc R . . H7G2 H 0.3347 0.0898 0.4730 0.164 Uiso 1 1 calc R . . H7G3 H 0.3400 0.1174 0.5543 0.164 Uiso 1 1 calc R . . C7G2 C 0.1805(5) 0.1220(7) 0.4729(4) 0.132(3) Uani 1 1 d . . . H7G4 H 0.1833 0.0672 0.4424 0.198 Uiso 1 1 calc R . . H7G5 H 0.1285 0.1544 0.4521 0.198 Uiso 1 1 calc R . . H7G6 H 0.1859 0.0996 0.5220 0.198 Uiso 1 1 calc R . . N8 N 0.3195(2) 0.4091(5) 0.4795(2) 0.0749(11) Uani 1 1 d . . . H8 H 0.2791 0.4049 0.4387 0.090 Uiso 1 1 calc R . . C8A C 0.3831(3) 0.4813(6) 0.4855(3) 0.0927(18) Uani 1 1 d . . . H8A H 0.3622 0.5270 0.4441 0.111 Uiso 1 1 calc R . . C8' C 0.3988(4) 0.5401(5) 0.5580(3) 0.0847(16) Uani 1 1 d . . . O8 O 0.4680(2) 0.5538(4) 0.6007(2) 0.0974(12) Uani 1 1 d . . . C8B C 0.4625(4) 0.4365(8) 0.4797(4) 0.121(3) Uani 1 1 d . . . H8B1 H 0.4505 0.4012 0.4339 0.182 Uiso 1 1 calc R . . H8B2 H 0.4854 0.3927 0.5205 0.182 Uiso 1 1 calc R . . H8B3 H 0.5013 0.4875 0.4810 0.182 Uiso 1 1 calc R . . N9 N 0.3314(3) 0.5745(5) 0.5697(3) 0.0949(15) Uani 1 1 d . . . H9 H 0.2846 0.5611 0.5374 0.114 Uiso 1 1 calc R . . C9A C 0.3316(4) 0.6329(6) 0.6329(4) 0.111(2) Uani 1 1 d . . . H9A H 0.2741 0.6391 0.6308 0.133 Uiso 1 1 calc R . . C9' C 0.3765(4) 0.5806(6) 0.7058(4) 0.100(2) Uani 1 1 d . . . O9 O 0.4343(3) 0.6161(5) 0.7544(3) 0.1294(18) Uani 1 1 d . . . C9B C 0.3629(5) 0.7353(7) 0.6307(6) 0.157(4) Uani 1 1 d . . . H9B1 H 0.3971 0.7507 0.6809 0.188 Uiso 1 1 calc R . . H9B2 H 0.3992 0.7326 0.6010 0.188 Uiso 1 1 calc R . . C9G C 0.3181(7) 0.8056(9) 0.6087(14) 0.337(14) Uani 1 1 d . . . H9G H 0.3170 0.7996 0.5571 0.404 Uiso 1 1 calc R . . C9D1 C 0.2322(7) 0.8251(10) 0.5903(8) 0.208(5) Uani 1 1 d . . . H9D1 H 0.2182 0.8815 0.5588 0.312 Uiso 1 1 calc R . . H9D2 H 0.2192 0.8372 0.6349 0.312 Uiso 1 1 calc R . . H9D3 H 0.2014 0.7697 0.5649 0.312 Uiso 1 1 calc R . . C9D2 C 0.3642(11) 0.9038(10) 0.6225(15) 0.375(17) Uani 1 1 d . . . H9D4 H 0.3269 0.9553 0.5991 0.562 Uiso 1 1 calc R . . H9D5 H 0.4085 0.9015 0.6021 0.562 Uiso 1 1 calc R . . H9D6 H 0.3860 0.9158 0.6749 0.562 Uiso 1 1 calc R . . N10 N 0.3477(3) 0.4917(5) 0.7114(2) 0.0896(14) Uani 1 1 d . . . H10 H 0.3092 0.4686 0.6741 0.108 Uiso 1 1 calc R . . C10A C 0.3780(3) 0.4314(7) 0.7778(3) 0.0931(19) Uani 1 1 d . . . C10' C 0.4714(3) 0.4175(6) 0.7996(3) 0.0830(15) Uani 1 1 d . . . O10 O 0.5148(2) 0.4158(6) 0.8638(2) 0.1228(17) Uani 1 1 d . . . C10B C 0.3375(4) 0.3316(7) 0.7615(3) 0.115(2) Uani 1 1 d . . . H10A H 0.2789 0.3388 0.7477 0.173 Uiso 1 1 calc R . . H10B H 0.3567 0.2913 0.8049 0.173 Uiso 1 1 calc R . . H10C H 0.3513 0.3015 0.7215 0.173 Uiso 1 1 calc R . . C10G C 0.3570(4) 0.4816(10) 0.8425(4) 0.158(4) Uani 1 1 d . . . H10D H 0.2986 0.4912 0.8287 0.237 Uiso 1 1 calc R . . H10E H 0.3843 0.5437 0.8529 0.237 Uiso 1 1 calc R . . H10F H 0.3751 0.4410 0.8858 0.237 Uiso 1 1 calc R . . N11 N 0.5006(2) 0.3997(4) 0.7436(2) 0.0671(10) Uani 1 1 d . . . H11 H 0.4674 0.4003 0.6987 0.081 Uiso 1 1 calc R . . C11A C 0.5864(3) 0.3796(5) 0.7572(3) 0.0709(12) Uani 1 1 d . . . H11A H 0.6050 0.3331 0.7983 0.085 Uiso 1 1 calc R . . C11' C 0.6394(3) 0.4706(5) 0.7770(2) 0.0655(12) Uani 1 1 d . . . O11 O 0.7047(2) 0.4705(4) 0.82856(18) 0.0857(10) Uani 1 1 d . . . C11B C 0.5960(4) 0.3320(6) 0.6869(4) 0.0961(18) Uani 1 1 d . . . H11B H 0.5570 0.2785 0.6733 0.115 Uiso 1 1 calc R . . H11C H 0.5783 0.3800 0.6475 0.115 Uiso 1 1 calc R . . C11G C 0.6699(10) 0.2962(10) 0.6857(4) 0.239(8) Uani 1 1 d D . . H11G H 0.7075 0.3521 0.6937 0.287 Uiso 1 1 calc R . . C11D C 0.6575(14) 0.2588(19) 0.6066(6) 0.42(2) Uani 1 1 d D . . H11D H 0.7089 0.2350 0.6035 0.637 Uiso 1 1 calc R . . H11E H 0.6381 0.3112 0.5719 0.637 Uiso 1 1 calc R . . H11F H 0.6179 0.2068 0.5951 0.637 Uiso 1 1 calc R . . C11E C 0.7107(13) 0.2213(14) 0.7468(10) 0.354(14) Uani 1 1 d D . . H11H H 0.7640 0.2041 0.7443 0.531 Uiso 1 1 calc R . . H11I H 0.6770 0.1638 0.7398 0.531 Uiso 1 1 calc R . . H11J H 0.7166 0.2492 0.7945 0.531 Uiso 1 1 calc R . . N12 N 0.6133(2) 0.5496(4) 0.7337(2) 0.0681(10) Uani 1 1 d . . . H12 H 0.5639 0.5500 0.7033 0.082 Uiso 1 1 calc R . . C12A C 0.6659(3) 0.6354(5) 0.7362(3) 0.0763(14) Uani 1 1 d . . . C12' C 0.6838(3) 0.6901(5) 0.8096(3) 0.0795(14) Uani 1 1 d . . . O12 O 0.7486(3) 0.7345(5) 0.8382(2) 0.1173(15) Uani 1 1 d . . . C12B C 0.7459(3) 0.6058(6) 0.7232(3) 0.0967(18) Uani 1 1 d . . . H12A H 0.7334 0.5718 0.6768 0.145 Uiso 1 1 calc R . . H12B H 0.7769 0.5637 0.7626 0.145 Uiso 1 1 calc R . . H12C H 0.7775 0.6632 0.7220 0.145 Uiso 1 1 calc R . . C12G C 0.6174(4) 0.7067(6) 0.6774(3) 0.0980(18) Uani 1 1 d . . . H12D H 0.6042 0.6768 0.6294 0.147 Uiso 1 1 calc R . . H12E H 0.6497 0.7643 0.6787 0.147 Uiso 1 1 calc R . . H12F H 0.5675 0.7242 0.6867 0.147 Uiso 1 1 calc R . . N13 N 0.6250(3) 0.6968(5) 0.8402(3) 0.0910(13) Uani 1 1 d . . . H13 H 0.5832 0.6584 0.8253 0.109 Uiso 1 1 calc R . . C13A C 0.6292(4) 0.7661(6) 0.8974(4) 0.106(2) Uani 1 1 d . . . H13A H 0.6413 0.8294 0.8791 0.128 Uiso 1 1 calc R . . C13' C 0.6997(5) 0.7449(7) 0.9668(4) 0.109(2) Uani 1 1 d . . . O13 O 0.7154(4) 0.6649(5) 0.9947(3) 0.1328(17) Uani 1 1 d . . . C13B C 0.5484(6) 0.7788(10) 0.9129(6) 0.165(4) Uani 1 1 d . . . H13B H 0.5289 0.7146 0.9229 0.198 Uiso 1 1 calc R . . C13G C 0.4862(9) 0.8232(13) 0.8514(8) 0.249(8) Uani 1 1 d . . . H13C H 0.4774 0.7837 0.8079 0.374 Uiso 1 1 calc R . . H13D H 0.5040 0.8872 0.8426 0.374 Uiso 1 1 calc R . . H13E H 0.4358 0.8284 0.8627 0.374 Uiso 1 1 calc R . . C13D C 0.5544(9) 0.8437(17) 0.9754(10) 0.318(13) Uani 1 1 d . . . H13F H 0.5028 0.8446 0.9849 0.477 Uiso 1 1 calc R . . H13G H 0.5675 0.9086 0.9637 0.477 Uiso 1 1 calc R . . H13H H 0.5968 0.8207 1.0186 0.477 Uiso 1 1 calc R . . O0ME O 0.7411(4) 0.8229(5) 0.9959(3) 0.1383(18) Uani 1 1 d . . . C0ME C 0.8097(7) 0.8115(9) 1.0655(5) 0.184(5) Uani 1 1 d . . . H0M1 H 0.8345 0.8740 1.0813 0.277 Uiso 1 1 calc R . . H0M2 H 0.8499 0.7678 1.0578 0.277 Uiso 1 1 calc R . . H0M3 H 0.7893 0.7851 1.1030 0.277 Uiso 1 1 calc R . . O1W O -0.3613(3) 0.4778(5) -0.0076(3) 0.1268(16) 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 C1 0.194(10) 0.150(8) 0.160(8) 0.027(7) 0.001(7) -0.072(8) C2 0.32(2) 0.083(7) 0.42(3) -0.006(11) -0.065(19) -0.003(10) C3 0.164(9) 0.226(12) 0.171(9) 0.076(9) 0.046(7) -0.042(8) C4 0.201(10) 0.111(6) 0.127(6) 0.026(5) 0.017(7) -0.048(7) O 0.129(3) 0.087(3) 0.081(2) 0.015(2) 0.000(2) -0.028(3) C0' 0.115(5) 0.089(4) 0.077(4) 0.032(3) 0.021(4) 0.021(4) O0 0.127(3) 0.095(3) 0.086(3) 0.025(2) 0.008(2) 0.018(3) N1 0.081(3) 0.083(3) 0.070(2) 0.024(2) 0.000(2) -0.001(2) C1A 0.065(3) 0.098(4) 0.080(3) 0.027(3) 0.007(3) 0.007(3) C1' 0.063(3) 0.079(3) 0.080(3) 0.031(3) -0.007(3) -0.002(3) O1 0.057(2) 0.112(3) 0.092(2) 0.042(2) -0.0172(18) -0.014(2) C1B 0.070(4) 0.107(4) 0.108(4) 0.033(4) 0.023(3) -0.009(3) C1G 0.124(7) 0.194(10) 0.147(7) 0.057(7) 0.028(5) -0.014(7) C1D1 0.145(8) 0.199(11) 0.271(14) 0.101(11) 0.052(8) -0.048(8) C1D2 0.138(8) 0.39(2) 0.282(15) 0.148(16) 0.123(10) 0.096(12) N2 0.055(2) 0.101(3) 0.073(3) 0.012(2) -0.008(2) -0.004(2) C2A 0.058(3) 0.111(5) 0.079(3) 0.003(3) 0.002(3) 0.001(3) C2' 0.055(3) 0.112(5) 0.065(3) 0.002(3) -0.001(2) -0.014(3) O2 0.076(2) 0.120(3) 0.070(2) -0.010(2) -0.0119(18) -0.001(2) C2B1 0.068(4) 0.185(7) 0.088(4) 0.006(4) 0.009(3) 0.005(4) C2B2 0.114(5) 0.115(6) 0.118(5) -0.008(4) -0.003(4) 0.028(4) N3 0.065(3) 0.082(3) 0.057(2) 0.008(2) -0.0088(19) -0.015(2) C3A 0.074(3) 0.087(4) 0.055(2) 0.019(2) 0.000(2) -0.014(3) C3' 0.086(4) 0.065(3) 0.044(2) 0.007(2) -0.002(2) 0.005(3) O3 0.079(2) 0.093(2) 0.0505(17) 0.0122(16) -0.0052(16) -0.0062(18) C3B 0.121(5) 0.087(4) 0.087(4) 0.025(3) -0.016(3) -0.025(4) C3G1 0.133(6) 0.084(4) 0.132(6) 0.020(4) -0.006(5) -0.003(4) C3G2 0.116(6) 0.122(6) 0.202(9) 0.050(6) -0.040(6) -0.059(5) N4 0.073(3) 0.082(3) 0.052(2) 0.007(2) 0.0012(18) 0.001(2) C4A 0.065(3) 0.089(4) 0.084(3) 0.023(3) 0.016(3) 0.011(3) C4' 0.063(3) 0.085(4) 0.076(3) 0.022(3) 0.003(3) 0.005(3) O4 0.060(2) 0.119(3) 0.095(2) 0.024(2) -0.0099(19) -0.003(2) C4B 0.096(4) 0.134(6) 0.102(4) 0.032(4) 0.035(3) 0.011(4) N5 0.075(3) 0.064(3) 0.105(3) 0.010(3) -0.014(2) 0.000(2) C5A 0.106(5) 0.072(4) 0.139(6) 0.004(4) -0.027(4) 0.008(4) C5' 0.066(4) 0.087(4) 0.141(6) -0.055(4) -0.012(4) 0.016(4) O5 0.079(3) 0.120(4) 0.148(4) -0.057(3) -0.031(3) 0.007(2) C5B 0.198(11) 0.109(7) 0.257(13) -0.005(8) 0.012(10) 0.043(7) C5G 0.22(2) 0.38(4) 0.88(8) 0.13(5) 0.04(3) 0.17(3) C5D1 0.34(3) 0.23(2) 0.92(8) 0.19(4) -0.22(5) -0.04(2) C5D2 0.29(2) 0.165(13) 0.49(3) -0.013(16) -0.02(2) 0.107(14) N6 0.055(3) 0.126(4) 0.084(3) -0.035(3) -0.010(2) 0.015(3) C6A 0.051(3) 0.198(7) 0.079(4) -0.048(4) 0.007(3) 0.006(4) C6' 0.050(3) 0.151(5) 0.063(3) -0.026(3) 0.012(2) -0.006(3) O6 0.062(2) 0.191(5) 0.064(2) -0.031(2) 0.0026(18) 0.009(3) C6B1 0.055(4) 0.292(12) 0.100(5) -0.005(6) 0.023(3) -0.016(5) C6B2 0.088(5) 0.332(16) 0.144(6) -0.107(9) -0.003(4) 0.089(7) N7 0.052(2) 0.114(3) 0.0498(19) -0.008(2) 0.0025(18) -0.010(2) C7A 0.061(3) 0.098(4) 0.048(2) 0.001(2) 0.006(2) -0.005(3) C7' 0.047(3) 0.083(3) 0.051(2) -0.013(2) 0.005(2) 0.000(2) O7 0.0623(19) 0.083(2) 0.0606(18) 0.0007(16) -0.0076(16) 0.0018(17) C7B 0.090(4) 0.085(4) 0.061(3) 0.009(3) 0.005(3) -0.006(3) C7G1 0.104(5) 0.089(4) 0.109(4) -0.002(3) -0.001(4) 0.025(4) C7G2 0.135(6) 0.096(5) 0.139(6) 0.008(4) 0.008(5) -0.036(4) N8 0.060(2) 0.097(3) 0.052(2) 0.003(2) -0.0048(17) -0.020(2) C8A 0.075(4) 0.117(5) 0.067(3) 0.014(3) -0.004(3) -0.031(3) C8' 0.061(3) 0.078(3) 0.085(4) 0.020(3) -0.018(3) -0.007(3) O8 0.061(2) 0.104(3) 0.097(2) -0.005(2) -0.0160(19) -0.013(2) C8B 0.073(4) 0.195(8) 0.096(4) -0.023(5) 0.027(3) -0.037(4) N9 0.062(3) 0.081(3) 0.104(3) -0.004(3) -0.027(2) -0.002(2) C9A 0.059(3) 0.082(4) 0.157(6) -0.020(4) -0.014(4) 0.010(3) C9' 0.062(3) 0.090(4) 0.120(5) -0.047(4) -0.011(3) 0.018(3) O9 0.083(3) 0.122(3) 0.138(4) -0.063(3) -0.027(3) 0.012(3) C9B 0.123(6) 0.089(5) 0.208(9) -0.036(5) -0.016(6) 0.040(5) C9G 0.151(10) 0.132(9) 0.78(4) 0.205(16) 0.220(17) 0.072(8) C9D1 0.143(8) 0.195(11) 0.276(13) 0.052(10) 0.054(8) 0.101(8) C9D2 0.32(2) 0.113(8) 0.81(5) 0.140(17) 0.35(3) 0.069(11) N10 0.055(2) 0.124(4) 0.073(3) -0.034(3) -0.002(2) 0.010(3) C10A 0.055(3) 0.162(6) 0.057(3) -0.016(3) 0.010(2) -0.006(4) C10' 0.060(3) 0.112(4) 0.070(3) -0.012(3) 0.011(3) -0.006(3) O10 0.076(2) 0.215(5) 0.058(2) -0.025(3) -0.0051(19) 0.004(3) C10B 0.083(4) 0.180(8) 0.076(3) 0.019(4) 0.016(3) -0.016(5) C10G 0.088(4) 0.291(13) 0.092(4) -0.038(6) 0.022(4) 0.054(6) N11 0.053(2) 0.079(3) 0.057(2) -0.0018(19) 0.0015(18) -0.0005(19) C11A 0.063(3) 0.075(3) 0.068(3) 0.007(2) 0.011(2) 0.010(2) C11' 0.051(3) 0.084(3) 0.056(2) 0.006(2) 0.009(2) -0.002(2) O11 0.0573(19) 0.109(3) 0.0689(19) 0.0160(19) -0.0098(16) -0.0060(19) C11B 0.082(4) 0.088(4) 0.114(4) -0.031(3) 0.025(3) 0.017(3) C11G 0.328(18) 0.268(16) 0.116(7) 0.012(8) 0.065(9) 0.149(15) C11D 0.56(4) 0.51(4) 0.200(13) -0.089(18) 0.123(18) 0.32(3) C11E 0.32(2) 0.36(3) 0.40(3) 0.14(2) 0.15(2) 0.25(2) N12 0.045(2) 0.081(3) 0.067(2) 0.010(2) 0.0022(17) -0.0049(19) C12A 0.057(3) 0.100(4) 0.062(3) 0.015(3) 0.006(2) -0.012(3) C12' 0.058(3) 0.083(3) 0.094(4) 0.007(3) 0.018(3) -0.007(3) O12 0.086(3) 0.145(4) 0.107(3) -0.006(3) 0.011(2) -0.040(3) C12B 0.074(4) 0.123(5) 0.093(4) 0.010(3) 0.027(3) -0.005(3) C12G 0.096(4) 0.091(4) 0.088(4) 0.022(3) 0.004(3) -0.013(3) N13 0.072(3) 0.092(3) 0.096(3) -0.017(3) 0.009(3) -0.003(2) C13A 0.105(5) 0.096(4) 0.097(4) -0.013(3) 0.004(4) 0.016(4) C13' 0.129(6) 0.076(4) 0.117(5) -0.016(4) 0.033(4) -0.013(4) O13 0.142(4) 0.100(4) 0.124(4) -0.008(3) -0.002(3) -0.004(3) C13B 0.115(7) 0.196(10) 0.172(8) -0.082(8) 0.028(6) 0.029(6) C13G 0.186(12) 0.275(17) 0.250(15) -0.107(13) 0.019(11) 0.088(12) C13D 0.191(13) 0.43(3) 0.32(2) -0.25(2) 0.065(13) -0.017(15) O0ME 0.154(5) 0.104(4) 0.132(4) -0.014(3) 0.012(3) -0.022(3) C0ME 0.164(9) 0.181(10) 0.148(7) -0.038(7) -0.034(7) -0.033(7) O1W 0.098(3) 0.129(4) 0.113(3) 0.009(3) -0.021(2) -0.004(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 C4 1.484(12) . C2 C4 1.492(18) . C3 C4 1.551(16) . C4 O 1.450(9) . O C0' 1.349(8) . C0' O0 1.220(6) . C0' N1 1.342(8) . N1 C1A 1.433(7) . C1A C1B 1.502(8) . C1A C1' 1.534(8) . C1' O1 1.248(6) . C1' N2 1.344(7) . C1B C1G 1.445(11) . C1G C1D2 1.551(17) . C1G C1D1 1.540(15) . N2 C2A 1.460(7) . C2A C2B1 1.519(9) . C2A C2B2 1.555(10) . C2A C2' 1.540(8) . C2' O2 1.218(6) . C2' N3 1.349(7) . N3 C3A 1.428(6) . C3A C3' 1.522(7) . C3A C3B 1.548(9) . C3' O3 1.225(5) . C3' N4 1.342(6) . C3B C3G1 1.506(10) . C3B C3G2 1.516(11) . N4 C4A 1.460(7) . C4A C4' 1.512(8) . C4A C4B 1.534(8) . C4' O4 1.227(6) . C4' N5 1.336(7) . N5 C5A 1.442(9) . C5A C5B 1.412(12) . C5A C5' 1.510(11) . C5' O5 1.226(7) . C5' N6 1.370(9) . C5B C5G 1.5396(11) . C5G C5D1 1.5399(12) . C5G C5D2 1.5403(11) . N6 C6A 1.442(9) . C6A C6B1 1.520(12) . C6A C6' 1.542(9) . C6A C6B2 1.552(10) . C6' O6 1.231(6) . C6' N7 1.332(7) . N7 C7A 1.461(6) . C7A C7' 1.511(7) . C7A C7B 1.547(8) . C7' O7 1.221(5) . C7' N8 1.337(6) . C7B C7G2 1.512(9) . C7B C7G1 1.517(8) . N8 C8A 1.450(7) . C8A C8B 1.532(9) . C8A C8' 1.544(8) . C8' O8 1.220(6) . C8' N9 1.334(8) . N9 C9A 1.445(9) . C9A C9B 1.506(11) . C9A C9' 1.532(10) . C9' O9 1.219(7) . C9' N10 1.331(9) . C9B C9G 1.217(11) . C9G C9D1 1.428(14) . C9G C9D2 1.54(2) . N10 C10A 1.458(8) . C10A C10B 1.519(10) . C10A C10' 1.534(8) . C10A C10G 1.552(9) . C10' O10 1.210(6) . C10' N11 1.339(6) . N11 C11A 1.438(6) . C11A C11' 1.517(7) . C11A C11B 1.546(8) . C11' O11 1.229(5) . C11' N12 1.346(6) . C11B C11G 1.368(14) . C11G C11D 1.5404(11) . C11G C11E 1.5402(11) . N12 C12A 1.472(7) . C12A C12G 1.516(7) . C12A C12B 1.527(8) . C12A C12' 1.529(8) . C12' O12 1.230(6) . C12' N13 1.323(7) . N13 C13A 1.430(8) . C13A C13' 1.505(10) . C13A C13B 1.521(11) . C13' O13 1.210(8) . C13' O0ME 1.303(8) . C13B C13D 1.462(15) . C13B C13G 1.441(15) . O0ME C0ME 1.470(10) . 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 O C4 C1 105.4(7) . . O C4 C2 110.0(11) . . C1 C4 C2 115.5(10) . . O C4 C3 105.7(8) . . C1 C4 C3 107.0(10) . . C2 C4 C3 112.6(11) . . C0' O C4 122.0(5) . . O0 C0' N1 123.1(7) . . O0 C0' O 126.0(6) . . N1 C0' O 110.8(5) . . C0' N1 C1A 121.8(5) . . N1 C1A C1B 110.5(4) . . N1 C1A C1' 112.8(4) . . C1B C1A C1' 112.4(5) . . O1 C1' N2 121.7(5) . . O1 C1' C1A 120.1(5) . . N2 C1' C1A 118.1(4) . . C1G C1B C1A 118.8(6) . . C1B C1G C1D2 112.6(11) . . C1B C1G C1D1 111.4(8) . . C1D2 C1G C1D1 112.6(9) . . C1' N2 C2A 122.2(4) . . N2 C2A C2B1 108.0(4) . . N2 C2A C2B2 110.5(5) . . C2B1 C2A C2B2 111.3(6) . . N2 C2A C2' 110.1(5) . . C2B1 C2A C2' 107.3(5) . . C2B2 C2A C2' 109.5(5) . . O2 C2' N3 120.6(5) . . O2 C2' C2A 123.2(6) . . N3 C2' C2A 116.1(5) . . C2' N3 C3A 122.4(4) . . N3 C3A C3' 113.0(4) . . N3 C3A C3B 110.8(4) . . C3' C3A C3B 111.4(5) . . O3 C3' N4 121.2(5) . . O3 C3' C3A 121.8(4) . . N4 C3' C3A 117.0(4) . . C3G1 C3B C3G2 109.8(6) . . C3G1 C3B C3A 112.9(5) . . C3G2 C3B C3A 108.9(7) . . C3' N4 C4A 120.7(4) . . N4 C4A C4' 110.6(4) . . N4 C4A C4B 110.1(4) . . C4' C4A C4B 111.4(5) . . O4 C4' N5 121.6(5) . . O4 C4' C4A 121.5(5) . . N5 C4' C4A 116.9(4) . . C4' N5 C5A 122.1(5) . . N5 C5A C5B 110.3(7) . . N5 C5A C5' 111.2(5) . . C5B C5A C5' 115.3(9) . . O5 C5' N6 119.5(8) . . O5 C5' C5A 124.2(8) . . N6 C5' C5A 116.2(5) . . C5G C5B C5A 128.3(11) . . C5B C5G C5D1 110.8(16) . . C5B C5G C5D2 102.8(10) . . C5D1 C5G C5D2 129(3) . . C5' N6 C6A 124.1(5) . . N6 C6A C6B1 107.5(5) . . N6 C6A C6' 109.9(4) . . C6B1 C6A C6' 108.9(7) . . N6 C6A C6B2 111.9(8) . . C6B1 C6A C6B2 109.8(7) . . C6' C6A C6B2 108.9(5) . . O6 C6' N7 122.3(5) . . O6 C6' C6A 122.0(5) . . N7 C6' C6A 115.6(4) . . C6' N7 C7A 120.9(4) . . N7 C7A C7' 111.7(4) . . N7 C7A C7B 110.7(4) . . C7' C7A C7B 112.8(4) . . O7 C7' N8 122.7(4) . . O7 C7' C7A 121.2(4) . . N8 C7' C7A 116.1(4) . . C7G2 C7B C7G1 111.0(6) . . C7G2 C7B C7A 112.2(5) . . C7G1 C7B C7A 110.2(4) . . C7' N8 C8A 122.0(4) . . N8 C8A C8B 112.7(6) . . N8 C8A C8' 109.6(4) . . C8B C8A C8' 111.8(5) . . O8 C8' N9 123.1(6) . . O8 C8' C8A 121.8(6) . . N9 C8' C8A 115.0(5) . . C8' N9 C9A 124.5(4) . . N9 C9A C9B 113.4(8) . . N9 C9A C9' 111.2(5) . . C9B C9A C9' 112.4(6) . . O9 C9' N10 122.4(7) . . O9 C9' C9A 123.4(7) . . N10 C9' C9A 114.2(5) . . C9G C9B C9A 123.6(9) . . C9B C9G C9D1 136.0(11) . . C9B C9G C9D2 113.5(13) . . C9D1 C9G C9D2 108.2(10) . . C9' N10 C10A 123.3(5) . . N10 C10A C10B 108.7(4) . . N10 C10A C10' 110.8(5) . . C10B C10A C10' 108.3(6) . . N10 C10A C10G 109.1(6) . . C10B C10A C10G 110.6(6) . . C10' C10A C10G 109.4(5) . . O10 C10' N11 122.4(5) . . O10 C10' C10A 121.6(5) . . N11 C10' C10A 115.8(4) . . C10' N11 C11A 121.1(4) . . N11 C11A C11' 112.7(4) . . N11 C11A C11B 108.3(4) . . C11' C11A C11B 109.7(4) . . O11 C11' N12 121.9(4) . . O11 C11' C11A 121.1(4) . . N12 C11' C11A 116.9(4) . . C11G C11B C11A 121.7(6) . . C11B C11G C11D 107.4(11) . . C11B C11G C11E 115.1(11) . . C11D C11G C11E 113.8(14) . . C11' N12 C12A 122.8(4) . . N12 C12A C12G 107.8(4) . . N12 C12A C12B 111.0(5) . . C12G C12A C12B 111.1(5) . . N12 C12A C12' 111.1(4) . . C12G C12A C12' 105.1(5) . . C12B C12A C12' 110.6(4) . . O12 C12' N13 118.9(6) . . O12 C12' C12A 122.2(5) . . N13 C12' C12A 118.7(5) . . C12' N13 C13A 121.6(5) . . N13 C13A C13' 111.7(5) . . N13 C13A C13B 113.5(6) . . C13' C13A C13B 112.2(7) . . O13 C13' O0ME 122.8(7) . . O13 C13' C13A 124.2(7) . . O0ME C13' C13A 113.0(7) . . C13D C13B C13G 104.2(12) . . C13D C13B C13A 113.5(9) . . C13G C13B C13A 111.9(11) . . C13' O0ME C0ME 117.7(7) . . 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 C1 C4 O C0' 170.8(8) . . . . C2 C4 O C0' -64.0(12) . . . . C3 C4 O C0' 57.7(11) . . . . C4 O C0' O0 12.9(11) . . . . C4 O C0' N1 -167.8(7) . . . . O0 C0' N1 C1A 1.4(9) . . . . O C0' N1 C1A -178.0(5) . . . . C0' N1 C1A C1B 172.2(5) . . . . C0' N1 C1A C1' -61.0(7) . . . . N1 C1A C1' O1 158.8(5) . . . . C1B C1A C1' O1 -75.4(6) . . . . N1 C1A C1' N2 -19.9(7) . . . . C1B C1A C1' N2 105.9(5) . . . . N1 C1A C1B C1G -158.1(8) . . . . C1' C1A C1B C1G 74.9(9) . . . . C1A C1B C1G C1D2 66.2(10) . . . . C1A C1B C1G C1D1 -166.2(8) . . . . O1 C1' N2 C2A -3.7(8) . . . . C1A C1' N2 C2A 174.9(5) . . . . C1' N2 C2A C2B1 -163.4(5) . . . . C1' N2 C2A C2B2 74.5(7) . . . . C1' N2 C2A C2' -46.6(7) . . . . N2 C2A C2' O2 143.1(5) . . . . C2B1 C2A C2' O2 -99.6(7) . . . . C2B2 C2A C2' O2 21.3(8) . . . . N2 C2A C2' N3 -41.6(6) . . . . C2B1 C2A C2' N3 75.7(6) . . . . C2B2 C2A C2' N3 -163.4(5) . . . . O2 C2' N3 C3A -2.2(8) . . . . C2A C2' N3 C3A -177.6(4) . . . . C2' N3 C3A C3' -64.2(6) . . . . C2' N3 C3A C3B 170.1(5) . . . . N3 C3A C3' O3 143.0(5) . . . . C3B C3A C3' O3 -91.6(6) . . . . N3 C3A C3' N4 -40.1(6) . . . . C3B C3A C3' N4 85.3(5) . . . . N3 C3A C3B C3G1 170.4(6) . . . . C3' C3A C3B C3G1 43.7(7) . . . . N3 C3A C3B C3G2 -67.4(6) . . . . C3' C3A C3B C3G2 165.9(5) . . . . O3 C3' N4 C4A -5.4(7) . . . . C3A C3' N4 C4A 177.7(5) . . . . C3' N4 C4A C4' -59.4(6) . . . . C3' N4 C4A C4B 177.0(5) . . . . N4 C4A C4' O4 138.9(5) . . . . C4B C4A C4' O4 -98.3(6) . . . . N4 C4A C4' N5 -42.7(6) . . . . C4B C4A C4' N5 80.2(6) . . . . O4 C4' N5 C5A -2.9(8) . . . . C4A C4' N5 C5A 178.6(6) . . . . C4' N5 C5A C5B 169.1(8) . . . . C4' N5 C5A C5' -61.7(8) . . . . N5 C5A C5' O5 131.5(6) . . . . C5B C5A C5' O5 -102.0(9) . . . . N5 C5A C5' N6 -50.7(8) . . . . C5B C5A C5' N6 75.8(8) . . . . N5 C5A C5B C5G -106(2) . . . . C5' C5A C5B C5G 127(2) . . . . C5A C5B C5G C5D1 -29(4) . . . . C5A C5B C5G C5D2 -170.5(14) . . . . O5 C5' N6 C6A 3.1(8) . . . . C5A C5' N6 C6A -174.7(6) . . . . C5' N6 C6A C6B1 -177.9(6) . . . . C5' N6 C6A C6' -59.6(8) . . . . C5' N6 C6A C6B2 61.5(7) . . . . N6 C6A C6' O6 130.6(6) . . . . C6B1 C6A C6' O6 -112.0(7) . . . . C6B2 C6A C6' O6 7.7(11) . . . . N6 C6A C6' N7 -53.4(8) . . . . C6B1 C6A C6' N7 64.1(7) . . . . C6B2 C6A C6' N7 -176.3(7) . . . . O6 C6' N7 C7A -0.5(9) . . . . C6A C6' N7 C7A -176.5(5) . . . . C6' N7 C7A C7' -71.0(6) . . . . C6' N7 C7A C7B 162.4(5) . . . . N7 C7A C7' O7 136.3(4) . . . . C7B C7A C7' O7 -98.2(5) . . . . N7 C7A C7' N8 -44.7(5) . . . . C7B C7A C7' N8 80.7(5) . . . . N7 C7A C7B C7G2 -61.2(6) . . . . C7' C7A C7B C7G2 172.9(5) . . . . N7 C7A C7B C7G1 174.6(5) . . . . C7' C7A C7B C7G1 48.7(6) . . . . O7 C7' N8 C8A -6.5(7) . . . . C7A C7' N8 C8A 174.6(5) . . . . C7' N8 C8A C8B 75.9(6) . . . . C7' N8 C8A C8' -49.3(7) . . . . N8 C8A C8' O8 131.3(5) . . . . C8B C8A C8' O8 5.6(8) . . . . N8 C8A C8' N9 -49.0(6) . . . . C8B C8A C8' N9 -174.7(5) . . . . O8 C8' N9 C9A 1.0(9) . . . . C8A C8' N9 C9A -178.7(5) . . . . C8' N9 C9A C9B 71.8(7) . . . . C8' N9 C9A C9' -56.1(8) . . . . N9 C9A C9' O9 124.2(6) . . . . C9B C9A C9' O9 -4.2(10) . . . . N9 C9A C9' N10 -55.0(7) . . . . C9B C9A C9' N10 176.6(6) . . . . N9 C9A C9B C9G 97.4(17) . . . . C9' C9A C9B C9G -135.4(17) . . . . C9A C9B C9G C9D1 12(4) . . . . C9A C9B C9G C9D2 171.6(15) . . . . O9 C9' N10 C10A 4.6(9) . . . . C9A C9' N10 C10A -176.2(5) . . . . C9' N10 C10A C10B -174.3(5) . . . . C9' N10 C10A C10' -55.4(7) . . . . C9' N10 C10A C10G 65.1(7) . . . . N10 C10A C10' O10 142.6(6) . . . . C10B C10A C10' O10 -98.3(7) . . . . C10G C10A C10' O10 22.3(10) . . . . N10 C10A C10' N11 -42.5(8) . . . . C10B C10A C10' N11 76.6(6) . . . . C10G C10A C10' N11 -162.8(7) . . . . O10 C10' N11 C11A -1.4(9) . . . . C10A C10' N11 C11A -176.3(5) . . . . C10' N11 C11A C11' -75.5(6) . . . . C10' N11 C11A C11B 162.9(5) . . . . N11 C11A C11' O11 135.4(4) . . . . C11B C11A C11' O11 -103.8(5) . . . . N11 C11A C11' N12 -47.3(6) . . . . C11B C11A C11' N12 73.5(5) . . . . N11 C11A C11B C11G -173.7(9) . . . . C11' C11A C11B C11G 62.9(10) . . . . C11A C11B C11G C11D -177.5(13) . . . . C11A C11B C11G C11E 54.5(17) . . . . O11 C11' N12 C12A 10.4(7) . . . . C11A C11' N12 C12A -166.9(4) . . . . C11' N12 C12A C12G 177.1(5) . . . . C11' N12 C12A C12B 55.3(6) . . . . C11' N12 C12A C12' -68.2(6) . . . . N12 C12A C12' O12 148.6(5) . . . . C12G C12A C12' O12 -95.1(6) . . . . C12B C12A C12' O12 24.9(7) . . . . N12 C12A C12' N13 -37.2(6) . . . . C12G C12A C12' N13 79.1(6) . . . . C12B C12A C12' N13 -160.9(5) . . . . O12 C12' N13 C13A 10.5(8) . . . . C12A C12' N13 C13A -163.8(5) . . . . C12' N13 C13A C13' -65.1(8) . . . . C12' N13 C13A C13B 166.8(7) . . . . N13 C13A C13' O13 -46.9(10) . . . . C13B C13A C13' O13 81.9(10) . . . . N13 C13A C13' O0ME 135.6(7) . . . . C13B C13A C13' O0ME -95.6(9) . . . . N13 C13A C13B C13D 175.4(13) . . . . C13' C13A C13B C13D 47.5(15) . . . . N13 C13A C13B C13G -67.1(12) . . . . C13' C13A C13B C13G 165.0(9) . . . . O13 C13' O0ME C0ME 0.2(12) . . . . C13A C13' O0ME C0ME 177.8(8) . . . . _diffrn_measured_fraction_theta_max .935 _diffrn_reflns_theta_full 26.82 _diffrn_measured_fraction_theta_full .935 _refine_diff_density_max .410 _refine_diff_density_min -.296 _refine_diff_density_rms .056