# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 207/324 data_cf2 _audit_creation_method SHELXL-97 _chemical_name_systematic ? 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_space_group_name_H-M P212121 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 8.95410(10) _cell_length_b 14.9705(2) _cell_length_c 35.6640(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4780.66(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.605 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2408 _exptl_absorpt_coefficient_mu 0.107 _diffrn_radiation_wavelength 0.68750 _diffrn_radiation_type X-ray _diffrn_radiation_source 'synchrotron' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'SMART CCD' _diffrn_reflns_number 17873 _diffrn_reflns_av_R_equivalents 0.0445 _diffrn_reflns_av_sigmaI/netI 0.0730 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 27.40 _reflns_number_total 9834 _reflns_number_gt 7663 _reflns_threshold_expression >2sigma(I) _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1414P)^2^+1.6322P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 1.7(15) _refine_ls_number_reflns 9834 _refine_ls_number_parameters 835 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0782 _refine_ls_R_factor_gt 0.0543 _refine_ls_wR_factor_ref 0.1694 _refine_ls_wR_factor_gt 0.1430 _refine_ls_goodness_of_fit_ref 0.790 _refine_ls_restrained_S_all 0.790 _refine_ls_shift/su_max 0.025 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1A N -0.4170(3) -1.11744(17) -0.22430(7) 0.0245(6) Uani 1 d . . . C2A C -0.4848(4) -1.1075(2) -0.25617(8) 0.0245(6) Uani 1 d . . . C2'A C -0.5755(5) -1.1828(3) -0.27095(11) 0.0365(8) Uani 1 d . . . N3A N -0.4759(3) -1.02993(18) -0.27739(7) 0.0232(6) Uani 1 d . . . C3A C -0.5548(4) -1.0223(3) -0.31363(10) 0.0326(8) Uani 1 d . . . C4A C -0.3900(3) -0.9568(2) -0.26642(8) 0.0208(6) Uani 1 d . . . O4A O -0.3788(3) -0.89063(15) -0.28648(6) 0.0299(5) Uani 1 d . . . C5A C -0.3153(3) -0.9668(2) -0.23019(8) 0.0194(6) Uani 1 d . . . C6A C -0.3306(3) -1.0474(2) -0.21079(8) 0.0207(6) Uani 1 d . . . C7A C -0.2573(4) -1.0597(2) -0.17626(8) 0.0225(6) Uani 1 d . . . C8A C -0.1719(3) -0.9911(2) -0.16221(8) 0.0206(6) Uani 1 d . . . C9A C -0.0820(4) -0.9883(2) -0.12623(9) 0.0261(7) Uani 1 d . . . C10A C -0.0304(4) -0.8909(2) -0.12262(9) 0.0260(7) Uani 1 d . . . C11A C -0.0442(3) -0.8506(2) -0.16242(8) 0.0202(6) Uani 1 d . . . C12A C -0.1560(3) -0.91038(19) -0.18211(8) 0.0178(6) Uani 1 d . . . C13A C -0.2265(3) -0.8977(2) -0.21594(8) 0.0200(6) Uani 1 d . . . N14A N -0.0721(3) -0.75372(17) -0.16599(7) 0.0208(5) Uani 1 d . . . C15A C 0.0506(4) -0.7027(2) -0.18290(8) 0.0232(7) Uani 1 d . . . C16A C 0.1716(3) -0.6836(2) -0.15626(9) 0.0248(7) Uani 1 d . . . C17A C 0.2615(4) -0.6677(3) -0.13307(11) 0.0353(8) Uani 1 d . . . C18A C -0.1685(3) -0.7099(2) -0.14176(7) 0.0190(6) Uani 1 d . . . C19A C -0.1450(3) -0.6213(2) -0.13029(8) 0.0203(6) Uani 1 d . . . C20A C -0.2399(3) -0.5807(2) -0.10506(8) 0.0188(6) Uani 1 d . . . C21A C -0.3627(3) -0.6250(2) -0.08972(8) 0.0195(6) Uani 1 d . . . C22A C -0.3906(3) -0.7125(2) -0.10234(8) 0.0218(6) Uani 1 d . . . C23A C -0.2973(3) -0.7533(2) -0.12794(9) 0.0229(6) Uani 1 d . . . C24A C -0.4620(3) -0.5866(2) -0.06051(8) 0.0218(6) Uani 1 d . . . O24A O -0.5934(2) -0.61311(16) -0.05743(6) 0.0291(5) Uani 1 d . . . N25A N -0.4034(3) -0.5252(2) -0.03799(8) 0.0300(6) Uani 1 d . . . C26A C -0.4852(4) -0.4847(3) -0.00668(10) 0.0364(9) Uani 1 d . . . C27A C -0.3903(6) -0.4942(3) 0.02900(11) 0.0470(10) Uani 1 d . . . C28A C -0.5281(5) -0.3893(3) -0.01480(12) 0.0481(11) Uani 1 d . . . C29A C -0.6420(6) -0.3523(4) 0.01355(17) 0.0676(16) Uani 1 d . . . N1B N 0.2783(3) 0.14394(18) -0.23052(8) 0.0280(6) Uani 1 d . . . C2B C 0.1892(4) 0.1345(2) -0.25884(9) 0.0276(7) Uani 1 d . . . C2'B C 0.1709(6) 0.2115(3) -0.28533(12) 0.0432(9) Uani 1 d . . . C3B C -0.0014(5) 0.0553(3) -0.29729(10) 0.0368(9) Uani 1 d . . . N3B N 0.1050(3) 0.05881(18) -0.26554(7) 0.0290(6) Uani 1 d . . . C4B C 0.1152(4) -0.0173(2) -0.24291(9) 0.0295(7) Uani 1 d . . . O4B O 0.0458(3) -0.08508(17) -0.25018(7) 0.0452(7) Uani 1 d . . . C5B C 0.2127(4) -0.0071(2) -0.21044(9) 0.0261(7) Uani 1 d . . . C6B C 0.2888(4) 0.0739(2) -0.20504(9) 0.0251(7) Uani 1 d . . . C7B C 0.3742(4) 0.0874(2) -0.17245(9) 0.0263(7) Uani 1 d . . . C8B C 0.3796(4) 0.0201(2) -0.14613(8) 0.0246(6) Uani 1 d . . . C9B C 0.4538(4) 0.0206(2) -0.10802(10) 0.0310(7) Uani 1 d . . . C10B C 0.4538(5) -0.0782(2) -0.09639(9) 0.0321(8) Uani 1 d . . . C11B C 0.3213(4) -0.1209(2) -0.11773(8) 0.0257(7) Uani 1 d . . . C12B C 0.3058(4) -0.0612(2) -0.15192(9) 0.0247(7) Uani 1 d . . . C13B C 0.2232(4) -0.0758(2) -0.18378(9) 0.0268(7) Uani 1 d . . . N14B N 0.3345(3) -0.21537(17) -0.12693(7) 0.0258(6) Uani 1 d . . . C15B C 0.4616(4) -0.2410(2) -0.15018(9) 0.0272(7) Uani 1 d . . . C16B C 0.5891(4) -0.2758(2) -0.12837(10) 0.0331(8) Uani 1 d . . . C17B C 0.6895(5) -0.3029(3) -0.11056(14) 0.0514(11) Uani 1 d . . . C18B C 0.2586(4) -0.2814(2) -0.10691(8) 0.0231(6) Uani 1 d . . . C19B C 0.2741(4) -0.3711(2) -0.11728(9) 0.0282(7) Uani 1 d . . . C20B C 0.1997(4) -0.4380(2) -0.09790(9) 0.0258(7) Uani 1 d . . . C21B C 0.1050(3) -0.4183(2) -0.06811(8) 0.0237(6) Uani 1 d . . . C22B C 0.0874(4) -0.3294(2) -0.05836(10) 0.0314(7) Uani 1 d . . . C23B C 0.1637(4) -0.2620(2) -0.07656(10) 0.0314(8) Uani 1 d . . . C24B C 0.0216(4) -0.4872(2) -0.04669(9) 0.0252(7) Uani 1 d . . . O24B O -0.1000(3) -0.46942(16) -0.03213(7) 0.0321(5) Uani 1 d . . . N25B N 0.0836(3) -0.56862(18) -0.04471(7) 0.0244(6) Uani 1 d . . . C26B C 0.0095(4) -0.6439(2) -0.02583(9) 0.0293(7) Uani 1 d . . . C27B C 0.0646(6) -0.7299(3) -0.04308(13) 0.0454(10) Uani 1 d . . . C28B C 0.0236(5) -0.6378(3) 0.01629(10) 0.0411(9) Uani 1 d . . . C29B C 0.1824(6) -0.6424(6) 0.03027(15) 0.074(2) Uani 1 d . . . H1A H -0.681(6) -1.167(3) -0.2715(14) 0.058(14) Uiso 1 d . . . H2A H -0.535(5) -1.199(3) -0.2959(12) 0.036(10) Uiso 1 d . . . H3A H -0.568(6) -1.229(3) -0.2541(14) 0.060(14) Uiso 1 d . . . H4A H -0.491(7) -1.047(4) -0.3311(17) 0.082(18) Uiso 1 d . . . H5A H -0.661(6) -1.044(3) -0.3112(13) 0.062(14) Uiso 1 d . . . H6A H -0.568(6) -0.957(4) -0.3183(15) 0.074(17) Uiso 1 d . . . H7A H -0.266(4) -1.115(3) -0.1621(10) 0.029(9) Uiso 1 d . . . H8A H 0.005(5) -1.028(3) -0.1285(11) 0.038(10) Uiso 1 d . . . H9A H -0.139(4) -1.009(2) -0.1052(10) 0.023(8) Uiso 1 d . . . H10A H -0.099(4) -0.860(2) -0.1043(10) 0.028(9) Uiso 1 d . . . H11A H 0.072(5) -0.885(3) -0.1131(10) 0.035(10) Uiso 1 d . . . H12A H 0.050(3) -0.862(2) -0.1759(8) 0.008(7) Uiso 1 d . . . H13A H -0.212(4) -0.840(2) -0.2301(10) 0.024(9) Uiso 1 d . . . H14A H 0.004(3) -0.644(2) -0.1942(8) 0.009(7) Uiso 1 d . . . H15A H 0.095(4) -0.732(2) -0.2027(10) 0.024(9) Uiso 1 d . . . H16A H -0.060(4) -0.591(2) -0.1393(10) 0.028(9) Uiso 1 d . . . H17A H -0.221(4) -0.521(3) -0.0990(9) 0.020(8) Uiso 1 d . . . H18A H -0.478(4) -0.744(2) -0.0931(10) 0.025(9) Uiso 1 d . . . H19A H -0.320(4) -0.812(3) -0.1354(10) 0.026(9) Uiso 1 d . . . H20A H -0.319(4) -0.509(2) -0.0413(9) 0.017(8) Uiso 1 d . . . H21A H -0.572(5) -0.521(3) -0.0040(11) 0.038(10) Uiso 1 d . . . H22A H -0.306(6) -0.457(3) 0.0235(13) 0.051(13) Uiso 1 d . . . H23A H -0.359(7) -0.557(4) 0.0310(16) 0.082(18) Uiso 1 d . . . H24A H -0.447(5) -0.464(3) 0.0486(14) 0.057(13) Uiso 1 d . . . H25A H -0.433(5) -0.352(3) -0.0165(10) 0.029(10) Uiso 1 d . . . H26A H -0.581(5) -0.387(3) -0.0396(13) 0.055(13) Uiso 1 d . . . H27A H -0.743(7) -0.392(4) 0.0133(14) 0.074(16) Uiso 1 d . . . H28A H -0.588(6) -0.351(3) 0.0417(15) 0.066(15) Uiso 1 d . . . H29A H -0.684(9) -0.294(5) 0.0062(18) 0.11(2) Uiso 1 d . . . H30A H 0.326(6) -0.656(4) -0.1121(15) 0.065(15) Uiso 1 d . . . H1B H 0.069(7) 0.240(4) -0.2814(16) 0.084(18) Uiso 1 d . . . H2B H 0.180(5) 0.193(3) -0.3106(13) 0.045(12) Uiso 1 d . . . H3B H 0.256(6) 0.256(3) -0.2804(13) 0.059(14) Uiso 1 d . . . H4B H 0.058(5) 0.058(3) -0.3201(12) 0.044(11) Uiso 1 d . . . H5B H -0.061(4) 0.108(3) -0.2974(10) 0.030(10) Uiso 1 d . . . H6B H -0.065(5) -0.001(3) -0.2942(13) 0.055(13) Uiso 1 d . . . H7B H 0.429(4) 0.145(3) -0.1676(11) 0.036(10) Uiso 1 d . . . H8B H 0.558(4) 0.051(2) -0.1089(9) 0.022(8) Uiso 1 d . . . H9B H 0.388(5) 0.058(3) -0.0904(12) 0.051(12) Uiso 1 d . . . H10B H 0.549(5) -0.105(3) -0.1050(11) 0.036(10) Uiso 1 d . . . H11B H 0.447(4) -0.089(2) -0.0691(10) 0.027(9) Uiso 1 d . . . H12B H 0.239(4) -0.114(2) -0.1030(9) 0.016(8) Uiso 1 d . . . H13B H 0.172(5) -0.131(3) -0.1875(11) 0.037(11) Uiso 1 d . . . H14B H 0.426(4) -0.285(3) -0.1674(10) 0.030(10) Uiso 1 d . . . H15B H 0.492(4) -0.190(2) -0.1614(9) 0.013(8) Uiso 1 d . . . H16B H 0.332(4) -0.385(2) -0.1392(10) 0.029(9) Uiso 1 d . . . H17B H 0.207(4) -0.494(3) -0.1070(10) 0.026(9) Uiso 1 d . . . H18B H 0.021(5) -0.317(3) -0.0397(13) 0.050(12) Uiso 1 d . . . H19B H 0.145(5) -0.201(3) -0.0683(11) 0.043(11) Uiso 1 d . . . H20B H 0.176(4) -0.568(3) -0.0521(10) 0.030(10) Uiso 1 d . . . H21B H -0.102(4) -0.641(2) -0.0315(9) 0.015(8) Uiso 1 d . . . H22B H 0.168(5) -0.735(3) -0.0388(11) 0.039(11) Uiso 1 d . . . H23B H 0.018(5) -0.785(3) -0.0287(13) 0.055(13) Uiso 1 d . . . H24B H 0.050(5) -0.730(3) -0.0710(14) 0.057(14) Uiso 1 d . . . H25B H -0.026(8) -0.577(5) 0.0253(18) 0.10(2) Uiso 1 d . . . H26B H -0.045(5) -0.692(3) 0.0267(12) 0.047(12) Uiso 1 d . . . H27B H 0.229(9) -0.583(6) 0.018(2) 0.12(3) Uiso 1 d . . . H28B H 0.195(6) -0.632(3) 0.0582(15) 0.067(15) Uiso 1 d . . . H29B H 0.225(12) -0.674(7) 0.014(3) 0.16(4) Uiso 1 d . . . H30B H 0.766(6) -0.321(3) -0.0950(13) 0.057(14) Uiso 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 N1A 0.0319(14) 0.0191(13) 0.0226(13) -0.0001(10) -0.0027(11) -0.0040(11) C2A 0.0307(15) 0.0203(16) 0.0224(15) 0.0000(12) -0.0009(12) 0.0006(13) C2'A 0.046(2) 0.030(2) 0.033(2) -0.0014(16) -0.0101(17) -0.0083(17) N3A 0.0284(13) 0.0254(14) 0.0157(12) -0.0035(10) -0.0029(10) -0.0008(11) C3A 0.038(2) 0.037(2) 0.0221(16) -0.0019(15) -0.0088(14) -0.0009(16) C4A 0.0243(14) 0.0199(15) 0.0183(13) -0.0010(11) 0.0003(12) 0.0019(12) O4A 0.0455(13) 0.0229(12) 0.0211(10) 0.0044(9) -0.0080(10) -0.0047(10) C5A 0.0259(14) 0.0164(15) 0.0161(13) -0.0026(11) 0.0020(11) 0.0031(12) C6A 0.0251(14) 0.0182(15) 0.0187(13) -0.0024(11) 0.0007(11) -0.0014(12) C7A 0.0303(15) 0.0172(16) 0.0201(14) 0.0027(12) 0.0012(12) 0.0006(13) C8A 0.0245(14) 0.0204(16) 0.0170(13) -0.0008(11) 0.0018(11) 0.0071(12) C9A 0.0328(16) 0.0260(17) 0.0197(15) -0.0009(12) -0.0042(13) 0.0023(14) C10A 0.0283(16) 0.0253(18) 0.0243(16) -0.0043(13) -0.0089(13) 0.0057(14) C11A 0.0216(14) 0.0175(15) 0.0214(14) -0.0066(11) -0.0025(12) 0.0027(12) C12A 0.0200(13) 0.0147(15) 0.0185(14) -0.0045(11) 0.0024(11) 0.0004(11) C13A 0.0283(15) 0.0153(15) 0.0163(13) -0.0016(11) 0.0031(11) 0.0024(12) N14A 0.0215(12) 0.0189(13) 0.0222(12) -0.0052(10) 0.0007(10) -0.0023(10) C15A 0.0303(16) 0.0251(17) 0.0141(14) -0.0027(12) 0.0042(12) -0.0007(13) C16A 0.0205(14) 0.0232(17) 0.0309(17) -0.0059(13) 0.0075(13) -0.0020(12) C17A 0.0261(16) 0.037(2) 0.043(2) -0.0122(16) -0.0048(16) 0.0015(15) C18A 0.0226(14) 0.0195(16) 0.0149(13) -0.0025(11) -0.0043(11) -0.0012(12) C19A 0.0249(14) 0.0188(15) 0.0172(13) 0.0018(11) -0.0007(11) -0.0015(12) C20A 0.0259(14) 0.0141(15) 0.0164(13) -0.0010(11) -0.0013(11) 0.0014(12) C21A 0.0215(13) 0.0186(15) 0.0183(13) -0.0001(11) -0.0036(11) 0.0024(11) C22A 0.0235(14) 0.0211(16) 0.0206(14) 0.0009(12) -0.0023(12) -0.0038(13) C23A 0.0266(15) 0.0160(16) 0.0262(15) -0.0028(12) -0.0047(12) -0.0036(12) C24A 0.0244(14) 0.0216(16) 0.0194(14) 0.0013(12) -0.0014(11) 0.0003(12) O24A 0.0218(10) 0.0346(13) 0.0308(11) -0.0109(10) 0.0029(9) -0.0045(10) N25A 0.0243(14) 0.0392(17) 0.0267(14) -0.0154(12) 0.0071(11) -0.0100(13) C26A 0.0299(17) 0.044(2) 0.0351(19) -0.0229(17) 0.0130(14) -0.0116(16) C27A 0.068(3) 0.044(3) 0.0284(19) -0.0065(17) 0.015(2) 0.002(2) C28A 0.045(2) 0.056(3) 0.043(2) -0.019(2) -0.0127(19) 0.017(2) C29A 0.049(3) 0.083(4) 0.071(3) -0.044(3) -0.013(2) 0.024(3) N1B 0.0352(15) 0.0206(14) 0.0283(14) 0.0023(11) 0.0054(12) 0.0025(12) C2B 0.0364(17) 0.0245(18) 0.0220(15) 0.0001(12) 0.0114(13) 0.0031(14) C2'B 0.065(3) 0.032(2) 0.032(2) 0.0080(16) -0.0015(19) -0.001(2) C3B 0.049(2) 0.031(2) 0.0303(19) -0.0042(15) -0.0052(16) 0.0083(19) N3B 0.0390(15) 0.0239(15) 0.0242(13) -0.0037(10) -0.0004(12) 0.0044(13) C4B 0.0412(18) 0.0211(17) 0.0261(16) -0.0042(12) 0.0016(14) 0.0015(15) O4B 0.0719(19) 0.0255(14) 0.0382(14) -0.0047(11) -0.0183(14) -0.0088(13) C5B 0.0336(16) 0.0212(17) 0.0235(15) -0.0051(12) 0.0045(13) 0.0015(13) C6B 0.0292(15) 0.0204(16) 0.0257(15) -0.0001(12) 0.0091(12) 0.0027(13) C7B 0.0275(15) 0.0204(17) 0.0312(17) -0.0014(12) 0.0045(13) -0.0008(13) C8B 0.0285(15) 0.0209(16) 0.0245(15) -0.0024(12) 0.0048(12) 0.0020(13) C9B 0.045(2) 0.0206(17) 0.0270(17) -0.0032(13) -0.0026(15) -0.0039(15) C10B 0.050(2) 0.0243(18) 0.0223(16) -0.0014(13) -0.0032(15) -0.0013(16) C11B 0.0389(18) 0.0166(16) 0.0216(15) -0.0004(12) 0.0059(13) 0.0010(13) C12B 0.0326(16) 0.0182(16) 0.0234(14) -0.0021(12) 0.0058(13) 0.0000(13) C13B 0.0386(18) 0.0147(16) 0.0272(16) -0.0009(12) 0.0048(14) -0.0012(14) N14B 0.0358(15) 0.0179(13) 0.0236(13) 0.0003(10) 0.0091(11) 0.0006(11) C15B 0.0401(18) 0.0144(16) 0.0269(16) 0.0013(13) 0.0059(14) -0.0043(14) C16B 0.0391(19) 0.0274(18) 0.0329(17) 0.0001(14) 0.0090(15) -0.0008(15) C17B 0.048(2) 0.051(3) 0.055(3) -0.005(2) -0.002(2) 0.011(2) C18B 0.0301(15) 0.0197(16) 0.0196(14) 0.0007(12) 0.0010(12) 0.0036(13) C19B 0.0392(18) 0.0241(18) 0.0211(15) -0.0031(12) 0.0099(13) -0.0005(14) C20B 0.0346(17) 0.0184(17) 0.0245(16) -0.0050(12) 0.0024(13) -0.0012(13) C21B 0.0230(14) 0.0223(16) 0.0256(15) 0.0012(12) 0.0008(12) -0.0013(13) C22B 0.0336(17) 0.0253(18) 0.0352(18) -0.0043(14) 0.0127(15) 0.0004(15) C23B 0.0404(19) 0.0213(18) 0.0326(18) -0.0050(13) 0.0108(14) -0.0003(15) C24B 0.0242(14) 0.0287(18) 0.0227(15) -0.0065(13) 0.0005(12) -0.0051(13) O24B 0.0246(11) 0.0296(13) 0.0421(13) -0.0075(10) 0.0081(10) -0.0057(10) N25B 0.0248(13) 0.0243(15) 0.0241(13) 0.0019(11) 0.0066(11) -0.0059(11) C26B 0.0336(18) 0.0267(18) 0.0275(17) 0.0025(13) 0.0015(14) -0.0061(14) C27B 0.058(3) 0.031(2) 0.047(2) -0.0027(17) 0.008(2) -0.0100(19) C28B 0.048(2) 0.047(2) 0.0283(18) 0.0083(17) 0.0029(16) -0.006(2) C29B 0.055(3) 0.132(6) 0.034(2) 0.032(3) -0.011(2) -0.033(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1A C2A 1.297(4) . ? N1A C6A 1.390(4) . ? C2A N3A 1.388(4) . ? C2A C2'A 1.486(5) . ? N3A C4A 1.394(4) . ? N3A C3A 1.477(4) . ? C4A O4A 1.226(4) . ? C4A C5A 1.463(4) . ? C5A C6A 1.397(4) . ? C5A C13A 1.401(4) . ? C6A C7A 1.408(4) . ? C7A C8A 1.375(4) . ? C8A C12A 1.408(4) . ? C8A C9A 1.516(4) . ? C9A C10A 1.535(5) . ? C10A C11A 1.547(4) . ? C11A N14A 1.477(4) . ? C11A C12A 1.516(4) . ? C12A C13A 1.375(4) . ? N14A C18A 1.387(4) . ? N14A C15A 1.468(4) . ? C15A C16A 1.469(4) . ? C16A C17A 1.178(5) . ? C18A C19A 1.403(4) . ? C18A C23A 1.412(4) . ? C19A C20A 1.380(4) . ? C20A C21A 1.396(4) . ? C21A C22A 1.407(4) . ? C21A C24A 1.486(4) . ? C22A C23A 1.380(4) . ? C24A O24A 1.246(4) . ? C24A N25A 1.329(4) . ? N25A C26A 1.467(4) . ? C26A C28A 1.507(6) . ? C26A C27A 1.537(6) . ? C28A C29A 1.540(6) . ? N1B C2B 1.295(4) . ? N1B C6B 1.390(4) . ? C2B N3B 1.382(4) . ? C2B C2'B 1.500(5) . ? C3B N3B 1.481(5) . ? N3B C4B 1.399(4) . ? C4B O4B 1.218(4) . ? C4B C5B 1.458(5) . ? C5B C6B 1.404(5) . ? C5B C13B 1.404(5) . ? C6B C7B 1.406(5) . ? C7B C8B 1.377(4) . ? C8B C12B 1.401(5) . ? C8B C9B 1.513(5) . ? C9B C10B 1.537(5) . ? C10B C11B 1.548(5) . ? C11B N14B 1.457(4) . ? C11B C12B 1.518(4) . ? C12B C13B 1.373(5) . ? N14B C18B 1.396(4) . ? N14B C15B 1.460(4) . ? C15B C16B 1.476(5) . ? C16B C17B 1.173(6) . ? C18B C19B 1.400(5) . ? C18B C23B 1.406(4) . ? C19B C20B 1.387(5) . ? C20B C21B 1.391(4) . ? C21B C22B 1.385(5) . ? C21B C24B 1.486(4) . ? C22B C23B 1.380(5) . ? C24B O24B 1.236(4) . ? C24B N25B 1.341(4) . ? N25B C26B 1.471(4) . ? C26B C28B 1.510(5) . ? C26B C27B 1.509(6) . ? C28B C29B 1.508(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 C2A N1A C6A 118.6(3) . . ? N1A C2A N3A 123.1(3) . . ? N1A C2A C2'A 118.7(3) . . ? N3A C2A C2'A 118.2(3) . . ? C2A N3A C4A 122.4(2) . . ? C2A N3A C3A 120.9(3) . . ? C4A N3A C3A 116.6(3) . . ? O4A C4A N3A 121.1(3) . . ? O4A C4A C5A 124.1(3) . . ? N3A C4A C5A 114.8(3) . . ? C6A C5A C13A 120.9(3) . . ? C6A C5A C4A 118.8(3) . . ? C13A C5A C4A 120.3(3) . . ? N1A C6A C5A 122.3(3) . . ? N1A C6A C7A 117.6(3) . . ? C5A C6A C7A 120.1(3) . . ? C8A C7A C6A 118.7(3) . . ? C7A C8A C12A 120.9(3) . . ? C7A C8A C9A 128.6(3) . . ? C12A C8A C9A 110.4(3) . . ? C8A C9A C10A 104.9(3) . . ? C9A C10A C11A 105.7(2) . . ? N14A C11A C12A 115.3(2) . . ? N14A C11A C10A 118.4(2) . . ? C12A C11A C10A 104.3(2) . . ? C13A C12A C8A 120.9(3) . . ? C13A C12A C11A 128.9(3) . . ? C8A C12A C11A 109.9(2) . . ? C12A C13A C5A 118.5(3) . . ? C18A N14A C15A 118.4(2) . . ? C18A N14A C11A 121.1(2) . . ? C15A N14A C11A 114.8(2) . . ? N14A C15A C16A 112.8(2) . . ? C17A C16A C15A 175.6(3) . . ? N14A C18A C19A 122.3(3) . . ? N14A C18A C23A 120.5(3) . . ? C19A C18A C23A 117.1(3) . . ? C20A C19A C18A 120.9(3) . . ? C19A C20A C21A 122.1(3) . . ? C20A C21A C22A 117.2(3) . . ? C20A C21A C24A 124.2(3) . . ? C22A C21A C24A 118.6(3) . . ? C23A C22A C21A 121.1(3) . . ? C22A C23A C18A 121.4(3) . . ? O24A C24A N25A 122.7(3) . . ? O24A C24A C21A 120.3(3) . . ? N25A C24A C21A 117.1(3) . . ? C24A N25A C26A 123.3(3) . . ? N25A C26A C28A 111.9(3) . . ? N25A C26A C27A 108.4(3) . . ? C28A C26A C27A 112.8(3) . . ? C26A C28A C29A 112.5(4) . . ? C2B N1B C6B 118.0(3) . . ? N1B C2B N3B 124.1(3) . . ? N1B C2B C2'B 118.3(3) . . ? N3B C2B C2'B 117.5(3) . . ? C2B N3B C4B 122.1(3) . . ? C2B N3B C3B 120.8(3) . . ? C4B N3B C3B 117.0(3) . . ? O4B C4B N3B 121.5(3) . . ? O4B C4B C5B 124.2(3) . . ? N3B C4B C5B 114.3(3) . . ? C6B C5B C13B 120.5(3) . . ? C6B C5B C4B 119.3(3) . . ? C13B C5B C4B 120.1(3) . . ? N1B C6B C5B 121.9(3) . . ? N1B C6B C7B 118.0(3) . . ? C5B C6B C7B 120.1(3) . . ? C8B C7B C6B 118.5(3) . . ? C7B C8B C12B 121.2(3) . . ? C7B C8B C9B 128.6(3) . . ? C12B C8B C9B 110.1(3) . . ? C8B C9B C10B 103.8(3) . . ? C9B C10B C11B 105.3(3) . . ? N14B C11B C12B 113.5(3) . . ? N14B C11B C10B 116.7(3) . . ? C12B C11B C10B 102.9(3) . . ? C13B C12B C8B 120.9(3) . . ? C13B C12B C11B 128.4(3) . . ? C8B C12B C11B 110.5(3) . . ? C12B C13B C5B 118.7(3) . . ? C18B N14B C11B 122.2(3) . . ? C18B N14B C15B 119.0(3) . . ? C11B N14B C15B 116.5(3) . . ? N14B C15B C16B 113.4(3) . . ? C17B C16B C15B 179.0(4) . . ? N14B C18B C19B 119.7(3) . . ? N14B C18B C23B 122.8(3) . . ? C19B C18B C23B 117.5(3) . . ? C20B C19B C18B 120.9(3) . . ? C19B C20B C21B 121.3(3) . . ? C22B C21B C20B 117.7(3) . . ? C22B C21B C24B 118.8(3) . . ? C20B C21B C24B 123.5(3) . . ? C23B C22B C21B 121.8(3) . . ? C22B C23B C18B 120.7(3) . . ? O24B C24B N25B 122.6(3) . . ? O24B C24B C21B 120.6(3) . . ? N25B C24B C21B 116.7(3) . . ? C24B N25B C26B 122.2(3) . . ? N25B C26B C28B 111.8(3) . . ? N25B C26B C27B 108.6(3) . . ? C28B C26B C27B 115.5(3) . . ? C26B C28B C29B 113.9(4) . . ? _diffrn_measured_fraction_theta_max 0.879 _diffrn_reflns_theta_full 27.40 _diffrn_measured_fraction_theta_full 0.879 _refine_diff_density_max 0.252 _refine_diff_density_min -0.232 _refine_diff_density_rms 0.049