data_kg _database_code_CSD 159626 _journal_coden_Cambridge 207 _publ_requested_journal 'Perkin Transactions 1' loop_ _publ_author_name 'Alexander, Karen' 'Cook, Stuart' 'Gibson, C. L.' 'Kennedy, Alan' _publ_contact_author_name 'Dr C L Gibson' _publ_contact_author_address ; Dr C L Gibson Department of Pure & Applied Chemistry University of Strathclyde 295 Cathedral Street Glasgow G1 1XL UNITED KINGDOM ; _audit_creation_method SHELXL-97 _publ_contact_letter ; Dear SIr, This file contains the crystallographic data needed for ms B102020J by Alexander, Cook, Gibson & Kennedy. Please contact me if there are any problems with it. Yours Alan Kennedy P & A Chemistry Univ. of Strathclyde Glasgow G1 1XL ; _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H29 N O3' _chemical_formula_weight 427.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 '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' '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' _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 10.765(4) _cell_length_b 9.013(4) _cell_length_c 12.835(5) _cell_angle_alpha 90.00 _cell_angle_beta 111.43(3) _cell_angle_gamma 90.00 _cell_volume 1159.3(8) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 19 _cell_measurement_theta_min 9.31 _cell_measurement_theta_max 10.74 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.225 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 456 _exptl_absorpt_coefficient_mu 0.079 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method '\w/2\q' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 2.72 _diffrn_reflns_number 4803 _diffrn_reflns_av_R_equivalents 0.0406 _diffrn_reflns_av_sigmaI/netI 0.1014 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.83 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4556 _reflns_number_gt 2954 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'MSC/Rigaku Diff. control' _computing_cell_refinement 'MSC/Rigaku Diff. control' _computing_data_reduction 'texsan' _computing_structure_solution 'SIR' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Absolute structure from previously known information. 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 w=1/[\s^2^(Fo^2^)+(0.1197P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment calc _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 3(2) _refine_ls_number_reflns 4556 _refine_ls_number_parameters 291 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1243 _refine_ls_R_factor_gt 0.0635 _refine_ls_wR_factor_ref 0.1890 _refine_ls_wR_factor_gt 0.1583 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 O1 O -0.0783(3) -0.4772 -0.3730(2) 0.0252(6) Uani 1 d . . . O2 O 0.0348(3) -0.6856(5) -0.3735(2) 0.0311(7) Uani 1 d . . . O3 O 0.0726(3) -0.6752(5) -0.0352(2) 0.0293(7) Uani 1 d . . . N1 N 0.0276(3) -0.5835(5) -0.2081(3) 0.0228(7) Uani 1 d . . . C1 C -0.0015(4) -0.5928(6) -0.3232(3) 0.0244(8) Uani 1 d . . . C2 C -0.1292(4) -0.4030(6) -0.2940(3) 0.0227(9) Uani 1 d . . . C3 C -0.0150(4) -0.4388(5) -0.1806(3) 0.0215(8) Uani 1 d . . . H3 H -0.0536 -0.4520 -0.1212 0.026 Uiso 1 calc R . . C4 C -0.1482(4) -0.2394(6) -0.3206(3) 0.0247(9) Uani 1 d . . . C5 C -0.1981(4) -0.1518(6) -0.2556(3) 0.0281(9) Uani 1 d . . . H5 H -0.2188 -0.1958 -0.1966 0.034 Uiso 1 calc R . . C6 C -0.2180(4) -0.0014(6) -0.2761(3) 0.0294(10) Uani 1 d . . . H6 H -0.2528 0.0572 -0.2316 0.035 Uiso 1 calc R . . C7 C -0.1872(4) 0.0638(6) -0.3611(4) 0.0321(10) Uani 1 d . . . H7 H -0.2000 0.1673 -0.3748 0.039 Uiso 1 calc R . . C8 C -0.1375(4) -0.0233(6) -0.4262(4) 0.0315(10) Uani 1 d . . . H8 H -0.1164 0.0210 -0.4848 0.038 Uiso 1 calc R . . C9 C -0.1184(4) -0.1732(6) -0.4065(3) 0.0280(9) Uani 1 d . . . H9 H -0.0848 -0.2317 -0.4519 0.034 Uiso 1 calc R . . C10 C -0.2617(4) -0.4791(5) -0.3082(3) 0.0221(8) Uani 1 d . . . C11 C -0.3686(4) -0.4528(6) -0.4084(3) 0.0311(10) Uani 1 d . . . H11 H -0.3584 -0.3850 -0.4615 0.037 Uiso 1 calc R . . C12 C -0.4897(4) -0.5252(7) -0.4309(4) 0.0385(11) Uani 1 d . . . H12 H -0.5609 -0.5085 -0.5002 0.046 Uiso 1 calc R . . C13 C -0.5075(4) -0.6206(6) -0.3540(4) 0.0367(11) Uani 1 d . . . H13 H -0.5912 -0.6679 -0.3692 0.044 Uiso 1 calc R . . C14 C -0.4023(4) -0.6475(6) -0.2538(4) 0.0362(10) Uani 1 d . . . H14 H -0.4135 -0.7137 -0.2004 0.043 Uiso 1 calc R . . C15 C -0.2797(4) -0.5767(6) -0.2319(3) 0.0287(9) Uani 1 d . . . H15 H -0.2077 -0.5961 -0.1636 0.034 Uiso 1 calc R . . C16 C 0.0796(4) -0.6946(6) -0.1267(3) 0.0249(8) Uani 1 d . . . C17 C 0.1454(4) -0.8288(6) -0.1542(3) 0.0241(8) Uani 1 d . . . H17 H 0.0846 -0.8708 -0.2272 0.029 Uiso 1 calc R . . C18 C 0.2794(4) -0.7827(6) -0.1664(4) 0.0285(9) Uani 1 d . . . H18A H 0.2624 -0.7006 -0.2211 0.034 Uiso 1 calc R . . H18B H 0.3424 -0.7465 -0.0934 0.034 Uiso 1 calc R . . C20 C 0.3414(4) -0.9118(6) -0.2050(4) 0.0298(9) Uani 1 d . . . C21 C 0.2836(4) -0.9638(6) -0.3140(4) 0.0334(10) Uani 1 d . . . H21 H 0.2058 -0.9169 -0.3643 0.040 Uiso 1 calc R . . C22 C 0.3384(5) -1.0844(7) -0.3506(4) 0.0376(10) Uani 1 d . . . H22 H 0.2971 -1.1199 -0.4251 0.045 Uiso 1 calc R . . C23 C 0.4535(4) -1.1523(6) -0.2779(4) 0.0387(11) Uani 1 d . . . H23 H 0.4916 -1.2337 -0.3027 0.046 Uiso 1 calc R . . C24 C 0.5121(4) -1.1010(6) -0.1696(4) 0.0388(11) Uani 1 d . . . H24 H 0.5904 -1.1471 -0.1193 0.047 Uiso 1 calc R . . C25 C 0.4559(4) -0.9814(6) -0.1343(4) 0.0327(10) Uani 1 d . . . H25 H 0.4971 -0.9465 -0.0597 0.039 Uiso 1 calc R . . C26 C 0.1004(4) -0.3271(6) -0.1403(3) 0.0250(8) Uani 1 d . . . H26 H 0.0601 -0.2268 -0.1417 0.030 Uiso 1 calc R . . C27 C 0.1835(4) -0.3191(7) -0.2152(4) 0.0344(10) Uani 1 d . . . H27A H 0.2506 -0.2406 -0.1881 0.052 Uiso 1 calc R . . H27B H 0.1248 -0.2972 -0.2923 0.052 Uiso 1 calc R . . H27C H 0.2281 -0.4145 -0.2131 0.052 Uiso 1 calc R . . C28 C 0.1904(4) -0.3583(6) -0.0196(3) 0.0345(10) Uani 1 d . . . H28A H 0.1365 -0.3614 0.0275 0.052 Uiso 1 calc R . . H28B H 0.2574 -0.2796 0.0069 0.052 Uiso 1 calc R . . H28C H 0.2351 -0.4540 -0.0157 0.052 Uiso 1 calc R . . C29 C 0.1681(4) -0.9452(6) -0.0642(3) 0.0303(9) Uani 1 d . . . H29A H 0.2233 -0.9034 0.0084 0.045 Uiso 1 calc R . . H29B H 0.2136 -1.0309 -0.0810 0.045 Uiso 1 calc R . . H29C H 0.0820 -0.9766 -0.0619 0.045 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0218(13) 0.0381(16) 0.0192(12) -0.0008(12) 0.0115(11) 0.0027(12) O2 0.0330(15) 0.0377(17) 0.0265(14) -0.0030(13) 0.0156(12) 0.0006(14) O3 0.0359(16) 0.0363(17) 0.0171(13) 0.0019(12) 0.0112(12) 0.0032(14) N1 0.0194(16) 0.0284(17) 0.0223(16) -0.0004(14) 0.0096(13) 0.0002(14) C1 0.0184(18) 0.030(2) 0.026(2) 0.0018(18) 0.0104(16) -0.0037(18) C2 0.0195(19) 0.036(2) 0.0149(17) -0.0037(16) 0.0086(15) -0.0017(17) C3 0.0184(18) 0.028(2) 0.0176(17) 0.0009(15) 0.0062(14) 0.0032(16) C4 0.0188(19) 0.039(2) 0.0149(18) -0.0019(16) 0.0046(15) -0.0011(16) C5 0.024(2) 0.039(3) 0.0191(18) -0.0002(17) 0.0061(15) 0.0030(18) C6 0.024(2) 0.043(3) 0.0178(18) -0.0048(17) 0.0023(16) 0.0046(19) C7 0.026(2) 0.032(2) 0.031(2) 0.0018(18) 0.0020(17) 0.0011(19) C8 0.026(2) 0.042(3) 0.025(2) 0.0042(18) 0.0084(17) -0.0024(19) C9 0.027(2) 0.038(3) 0.0193(18) -0.0001(18) 0.0078(16) -0.0012(19) C10 0.0232(19) 0.027(2) 0.0161(17) 0.0005(15) 0.0070(15) 0.0011(16) C11 0.026(2) 0.042(3) 0.0221(19) 0.0024(18) 0.0052(16) -0.0044(19) C12 0.022(2) 0.058(3) 0.027(2) -0.001(2) -0.0010(18) -0.004(2) C13 0.023(2) 0.054(3) 0.031(2) -0.003(2) 0.0083(18) -0.009(2) C14 0.031(2) 0.046(3) 0.032(2) 0.001(2) 0.0125(18) -0.008(2) C15 0.024(2) 0.039(2) 0.0229(19) -0.0016(18) 0.0080(16) -0.0034(19) C16 0.0158(18) 0.032(2) 0.0247(19) 0.0006(17) 0.0043(15) -0.0032(17) C17 0.0199(18) 0.030(2) 0.0231(19) -0.0012(17) 0.0082(15) -0.0021(17) C18 0.022(2) 0.030(2) 0.035(2) -0.0013(18) 0.0119(17) -0.0017(18) C20 0.027(2) 0.032(2) 0.033(2) -0.0001(18) 0.0150(18) -0.0029(18) C21 0.031(2) 0.039(3) 0.033(2) 0.0063(19) 0.0145(18) 0.006(2) C22 0.041(3) 0.048(3) 0.031(2) -0.002(2) 0.021(2) -0.002(2) C23 0.038(2) 0.039(3) 0.050(3) 0.002(2) 0.029(2) 0.006(2) C24 0.025(2) 0.049(3) 0.045(3) 0.004(2) 0.016(2) 0.005(2) C25 0.022(2) 0.041(3) 0.035(2) 0.001(2) 0.0094(18) 0.0001(19) C26 0.0207(19) 0.033(2) 0.0207(18) 0.0000(17) 0.0065(16) 0.0009(17) C27 0.029(2) 0.040(2) 0.037(2) -0.001(2) 0.0160(19) -0.005(2) C28 0.025(2) 0.045(3) 0.027(2) -0.0020(19) 0.0016(18) -0.003(2) C29 0.029(2) 0.030(2) 0.032(2) 0.0043(18) 0.0124(18) 0.0009(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.339(5) . ? O1 C2 1.477(4) . ? O2 C1 1.205(5) . ? O3 C16 1.216(5) . ? N1 C1 1.395(5) . ? N1 C16 1.408(5) . ? N1 C3 1.468(5) . ? C2 C4 1.510(6) . ? C2 C10 1.532(5) . ? C2 C3 1.557(5) . ? C3 C26 1.535(6) . ? C4 C9 1.390(6) . ? C4 C5 1.392(6) . ? C5 C6 1.383(6) . ? C6 C7 1.382(6) . ? C7 C8 1.388(6) . ? C8 C9 1.376(7) . ? C10 C15 1.382(6) . ? C10 C11 1.398(5) . ? C11 C12 1.391(6) . ? C12 C13 1.375(7) . ? C13 C14 1.389(6) . ? C14 C15 1.399(6) . ? C16 C17 1.508(6) . ? C17 C29 1.512(6) . ? C17 C18 1.562(5) . ? C18 C20 1.512(6) . ? C20 C25 1.385(6) . ? C20 C21 1.389(6) . ? C21 C22 1.397(7) . ? C22 C23 1.392(7) . ? C23 C24 1.380(7) . ? C24 C25 1.390(6) . ? C26 C28 1.524(6) . ? C26 C27 1.536(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 C2 110.1(3) . . ? C1 N1 C16 128.2(3) . . ? C1 N1 C3 109.8(3) . . ? C16 N1 C3 121.8(3) . . ? O2 C1 O1 123.3(3) . . ? O2 C1 N1 128.1(4) . . ? O1 C1 N1 108.6(3) . . ? O1 C2 C4 109.9(3) . . ? O1 C2 C10 106.1(3) . . ? C4 C2 C10 111.5(3) . . ? O1 C2 C3 100.6(3) . . ? C4 C2 C3 114.2(3) . . ? C10 C2 C3 113.6(3) . . ? N1 C3 C26 112.2(3) . . ? N1 C3 C2 99.7(3) . . ? C26 C3 C2 116.3(3) . . ? C9 C4 C5 118.9(4) . . ? C9 C4 C2 123.2(4) . . ? C5 C4 C2 117.9(4) . . ? C6 C5 C4 120.6(4) . . ? C7 C6 C5 120.2(4) . . ? C6 C7 C8 119.4(4) . . ? C9 C8 C7 120.6(4) . . ? C8 C9 C4 120.3(4) . . ? C15 C10 C11 118.6(4) . . ? C15 C10 C2 124.5(3) . . ? C11 C10 C2 116.8(3) . . ? C12 C11 C10 120.4(4) . . ? C13 C12 C11 120.7(4) . . ? C12 C13 C14 119.5(4) . . ? C13 C14 C15 119.8(4) . . ? C10 C15 C14 120.9(4) . . ? O3 C16 N1 117.9(4) . . ? O3 C16 C17 122.8(4) . . ? N1 C16 C17 119.3(3) . . ? C16 C17 C29 109.6(3) . . ? C16 C17 C18 109.9(3) . . ? C29 C17 C18 111.3(3) . . ? C20 C18 C17 111.2(3) . . ? C25 C20 C21 118.1(4) . . ? C25 C20 C18 121.8(4) . . ? C21 C20 C18 120.1(4) . . ? C20 C21 C22 120.9(4) . . ? C23 C22 C21 119.9(4) . . ? C24 C23 C22 119.7(4) . . ? C23 C24 C25 119.7(4) . . ? C20 C25 C24 121.8(4) . . ? C28 C26 C3 110.9(3) . . ? C28 C26 C27 110.2(3) . . ? C3 C26 C27 113.9(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 O1 C1 O2 167.8(4) . . . . ? C2 O1 C1 N1 -13.0(4) . . . . ? C16 N1 C1 O2 -15.7(7) . . . . ? C3 N1 C1 O2 169.1(4) . . . . ? C16 N1 C1 O1 165.1(3) . . . . ? C3 N1 C1 O1 -10.1(4) . . . . ? C1 O1 C2 C4 149.4(3) . . . . ? C1 O1 C2 C10 -89.9(4) . . . . ? C1 O1 C2 C3 28.7(4) . . . . ? C1 N1 C3 C26 -97.1(4) . . . . ? C16 N1 C3 C26 87.3(4) . . . . ? C1 N1 C3 C2 26.6(4) . . . . ? C16 N1 C3 C2 -148.9(3) . . . . ? O1 C2 C3 N1 -31.6(3) . . . . ? C4 C2 C3 N1 -149.2(3) . . . . ? C10 C2 C3 N1 81.4(4) . . . . ? O1 C2 C3 C26 89.3(4) . . . . ? C4 C2 C3 C26 -28.3(5) . . . . ? C10 C2 C3 C26 -157.7(3) . . . . ? O1 C2 C4 C9 -1.1(5) . . . . ? C10 C2 C4 C9 -118.5(4) . . . . ? C3 C2 C4 C9 111.0(4) . . . . ? O1 C2 C4 C5 178.9(3) . . . . ? C10 C2 C4 C5 61.4(4) . . . . ? C3 C2 C4 C5 -69.0(4) . . . . ? C9 C4 C5 C6 0.1(6) . . . . ? C2 C4 C5 C6 -179.9(4) . . . . ? C4 C5 C6 C7 -0.5(6) . . . . ? C5 C6 C7 C8 0.6(6) . . . . ? C6 C7 C8 C9 -0.2(6) . . . . ? C7 C8 C9 C4 -0.3(6) . . . . ? C5 C4 C9 C8 0.4(6) . . . . ? C2 C4 C9 C8 -179.7(4) . . . . ? O1 C2 C10 C15 106.4(4) . . . . ? C4 C2 C10 C15 -134.0(4) . . . . ? C3 C2 C10 C15 -3.2(6) . . . . ? O1 C2 C10 C11 -70.0(4) . . . . ? C4 C2 C10 C11 49.7(5) . . . . ? C3 C2 C10 C11 -179.6(3) . . . . ? C15 C10 C11 C12 -0.8(6) . . . . ? C2 C10 C11 C12 175.8(4) . . . . ? C10 C11 C12 C13 1.7(7) . . . . ? C11 C12 C13 C14 -1.5(7) . . . . ? C12 C13 C14 C15 0.4(7) . . . . ? C11 C10 C15 C14 -0.4(6) . . . . ? C2 C10 C15 C14 -176.7(4) . . . . ? C13 C14 C15 C10 0.6(7) . . . . ? C1 N1 C16 O3 -165.3(4) . . . . ? C3 N1 C16 O3 9.4(5) . . . . ? C1 N1 C16 C17 16.8(6) . . . . ? C3 N1 C16 C17 -168.5(3) . . . . ? O3 C16 C17 C29 13.5(5) . . . . ? N1 C16 C17 C29 -168.7(3) . . . . ? O3 C16 C17 C18 -109.1(4) . . . . ? N1 C16 C17 C18 68.7(4) . . . . ? C16 C17 C18 C20 -174.5(3) . . . . ? C29 C17 C18 C20 63.9(5) . . . . ? C17 C18 C20 C25 -108.8(4) . . . . ? C17 C18 C20 C21 71.1(5) . . . . ? C25 C20 C21 C22 0.9(6) . . . . ? C18 C20 C21 C22 -179.0(4) . . . . ? C20 C21 C22 C23 -1.0(7) . . . . ? C21 C22 C23 C24 0.6(7) . . . . ? C22 C23 C24 C25 -0.3(7) . . . . ? C21 C20 C25 C24 -0.6(6) . . . . ? C18 C20 C25 C24 179.4(4) . . . . ? C23 C24 C25 C20 0.3(7) . . . . ? N1 C3 C26 C28 -77.1(4) . . . . ? C2 C3 C26 C28 169.0(3) . . . . ? N1 C3 C26 C27 47.9(5) . . . . ? C2 C3 C26 C27 -66.0(5) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.277 _refine_diff_density_min -0.350 _refine_diff_density_rms 0.066 #===END