data_13288b _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 13288b _chemical_melting_point ? _chemical_formula_moiety 'C21 H20 N2 O5 S' _chemical_formula_sum 'C21 H20 N2 O5 S' _chemical_formula_weight 412.45 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.3331 0.5567 '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/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.4124(3) _cell_length_b 12.0079(4) _cell_length_c 14.6814(4) _cell_angle_alpha 90.00 _cell_angle_beta 107.6791(16) _cell_angle_gamma 90.00 _cell_volume 1916.90(10) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 2976 _cell_measurement_theta_min 4.33 _cell_measurement_theta_max 68.15 _exptl_crystal_description 'plate' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.429 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 864 _exptl_absorpt_coefficient_mu 1.823 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7119 _exptl_absorpt_correction_T_max 0.9144 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details 'X.-N. Wang / Prof. R. Hsung' _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'ImuS micro-focus' _diffrn_radiation_monochromator 'normal, parabolic mirrors' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 13381 _diffrn_reflns_av_R_equivalents 0.0273 _diffrn_reflns_av_sigmaI/netI 0.0241 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 4.33 _diffrn_reflns_theta_max 68.21 _reflns_number_total 3465 _reflns_number_gt 3104 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick 2013)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0340P)^2^+0.8730P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3465 _refine_ls_number_parameters 263 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0340 _refine_ls_R_factor_gt 0.0294 _refine_ls_wR_factor_ref 0.0767 _refine_ls_wR_factor_gt 0.0737 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.000 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.19547(3) 0.58584(3) 0.17663(2) 0.01981(10) Uani 1 1 d . . . O1 O 0.09412(9) 0.64552(9) 0.11358(7) 0.0248(2) Uani 1 1 d . . . O2 O 0.29746(9) 0.64577(9) 0.23808(7) 0.0262(2) Uani 1 1 d . . . O3 O 0.32969(10) 0.28984(10) -0.15827(7) 0.0336(3) Uani 1 1 d . . . O4 O 0.50734(10) 0.28146(11) -0.05037(9) 0.0391(3) Uani 1 1 d . . . O5 O -0.26519(9) 0.43533(9) 0.18131(7) 0.0264(2) Uani 1 1 d . . . N1 N 0.39925(11) 0.30986(11) -0.07806(9) 0.0257(3) Uani 1 1 d . . . N2 N 0.13945(10) 0.50236(10) 0.23975(8) 0.0190(3) Uani 1 1 d . . . C1 C 0.25773(12) 0.49816(12) 0.10544(10) 0.0199(3) Uani 1 1 d . . . C2 C 0.17743(13) 0.44145(12) 0.02899(10) 0.0216(3) Uani 1 1 d . . . H2A H 0.0911 0.4461 0.0180 0.026 Uiso 1 1 calc R . . C3 C 0.22373(13) 0.37844(12) -0.03078(10) 0.0219(3) Uani 1 1 d . . . H3A H 0.1703 0.3402 -0.0839 0.026 Uiso 1 1 calc R . . C4 C 0.35012(13) 0.37237(12) -0.01134(10) 0.0214(3) Uani 1 1 d . . . C5 C 0.43178(13) 0.42448(12) 0.06597(10) 0.0233(3) Uani 1 1 d . . . H5A H 0.5180 0.4162 0.0786 0.028 Uiso 1 1 calc R . . C6 C 0.38442(13) 0.48929(12) 0.12482(10) 0.0226(3) Uani 1 1 d . . . H6A H 0.4382 0.5273 0.1779 0.027 Uiso 1 1 calc R . . C7 C 0.22478(13) 0.43602(12) 0.31740(10) 0.0211(3) Uani 1 1 d . . . H7A H 0.3038 0.4273 0.3034 0.025 Uiso 1 1 calc R . . H7B H 0.1896 0.3608 0.3181 0.025 Uiso 1 1 calc R . . C8 C 0.24930(12) 0.48778(12) 0.41520(10) 0.0203(3) Uani 1 1 d . . . C9 C 0.35206(13) 0.55402(13) 0.45379(10) 0.0237(3) Uani 1 1 d . . . H9A H 0.4069 0.5684 0.4178 0.028 Uiso 1 1 calc R . . C10 C 0.37547(15) 0.59946(14) 0.54443(11) 0.0297(3) Uani 1 1 d . . . H10A H 0.4467 0.6438 0.5705 0.036 Uiso 1 1 calc R . . C11 C 0.29535(15) 0.58033(14) 0.59692(11) 0.0316(4) Uani 1 1 d . . . H11A H 0.3115 0.6111 0.6591 0.038 Uiso 1 1 calc R . . C12 C 0.19166(15) 0.51610(14) 0.55829(11) 0.0321(4) Uani 1 1 d . . . H12A H 0.1356 0.5042 0.5937 0.038 Uiso 1 1 calc R . . C13 C 0.16854(14) 0.46876(13) 0.46809(11) 0.0262(3) Uani 1 1 d . . . H13A H 0.0978 0.4236 0.4426 0.031 Uiso 1 1 calc R . . C14 C 0.00913(12) 0.49885(12) 0.22877(9) 0.0185(3) Uani 1 1 d . . . C15 C -0.05478(12) 0.39854(12) 0.18197(9) 0.0188(3) Uani 1 1 d . . . C16 C -0.18881(13) 0.37595(12) 0.16240(10) 0.0213(3) Uani 1 1 d . . . C17 C -0.21690(13) 0.26534(13) 0.11134(11) 0.0276(3) Uani 1 1 d . . . H17A H -0.2752 0.2753 0.0464 0.033 Uiso 1 1 calc R . . H17B H -0.2535 0.2132 0.1474 0.033 Uiso 1 1 calc R . . C18 C -0.09399(13) 0.22093(13) 0.10582(11) 0.0260(3) Uani 1 1 d . . . H18A H -0.0717 0.1507 0.1423 0.031 Uiso 1 1 calc R . . H18B H -0.0967 0.2075 0.0387 0.031 Uiso 1 1 calc R . . C19 C -0.00493(13) 0.31163(12) 0.14954(10) 0.0210(3) Uani 1 1 d . . . H19A H 0.0798 0.3081 0.1540 0.025 Uiso 1 1 calc R . . C20 C -0.04500(13) 0.58177(12) 0.26120(10) 0.0212(3) Uani 1 1 d . . . H20A H -0.1306 0.5737 0.2523 0.025 Uiso 1 1 calc R . . C21 C 0.01363(14) 0.68558(13) 0.30977(11) 0.0277(3) Uani 1 1 d . . . H21A H -0.0053 0.6944 0.3702 0.042 Uiso 1 1 calc R . . H21B H -0.0182 0.7498 0.2684 0.042 Uiso 1 1 calc R . . H21C H 0.1029 0.6808 0.3227 0.042 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 S1 0.02038(18) 0.01727(18) 0.02101(18) 0.00013(13) 0.00512(13) -0.00177(13) O1 0.0264(5) 0.0225(6) 0.0247(5) 0.0046(4) 0.0068(4) 0.0045(4) O2 0.0260(5) 0.0237(6) 0.0276(5) -0.0041(4) 0.0061(4) -0.0076(4) O3 0.0366(6) 0.0373(7) 0.0266(6) -0.0041(5) 0.0093(5) 0.0055(5) O4 0.0253(6) 0.0461(8) 0.0461(7) -0.0046(6) 0.0109(5) 0.0113(5) O5 0.0199(5) 0.0285(6) 0.0321(6) -0.0016(4) 0.0095(4) 0.0011(4) N1 0.0266(7) 0.0226(7) 0.0296(7) 0.0036(5) 0.0111(5) 0.0035(5) N2 0.0160(6) 0.0192(6) 0.0201(6) 0.0022(5) 0.0028(5) 0.0002(5) C1 0.0203(7) 0.0188(7) 0.0204(7) 0.0035(5) 0.0057(5) 0.0000(6) C2 0.0174(7) 0.0231(7) 0.0230(7) 0.0028(6) 0.0040(6) 0.0011(6) C3 0.0226(7) 0.0217(7) 0.0198(7) 0.0026(6) 0.0039(6) 0.0002(6) C4 0.0234(7) 0.0193(7) 0.0223(7) 0.0052(6) 0.0083(6) 0.0032(6) C5 0.0181(7) 0.0248(8) 0.0269(7) 0.0059(6) 0.0065(6) 0.0006(6) C6 0.0197(7) 0.0237(8) 0.0223(7) 0.0018(6) 0.0033(6) -0.0035(6) C7 0.0184(7) 0.0193(7) 0.0230(7) 0.0021(6) 0.0022(6) 0.0023(6) C8 0.0187(7) 0.0185(7) 0.0220(7) 0.0055(5) 0.0038(5) 0.0044(6) C9 0.0212(7) 0.0261(8) 0.0233(7) 0.0017(6) 0.0060(6) 0.0001(6) C10 0.0306(8) 0.0268(8) 0.0278(8) -0.0021(6) 0.0032(6) -0.0005(7) C11 0.0412(9) 0.0292(9) 0.0237(8) 0.0005(6) 0.0085(7) 0.0097(7) C12 0.0349(9) 0.0355(9) 0.0309(8) 0.0114(7) 0.0176(7) 0.0114(7) C13 0.0214(7) 0.0275(8) 0.0293(8) 0.0098(6) 0.0072(6) 0.0021(6) C14 0.0166(6) 0.0197(7) 0.0176(6) 0.0018(5) 0.0028(5) 0.0003(5) C15 0.0182(7) 0.0205(7) 0.0167(6) 0.0022(5) 0.0036(5) 0.0009(6) C16 0.0202(7) 0.0234(7) 0.0192(7) 0.0029(6) 0.0046(6) -0.0003(6) C17 0.0223(7) 0.0265(8) 0.0320(8) -0.0054(6) 0.0051(6) -0.0047(6) C18 0.0258(7) 0.0206(8) 0.0306(8) -0.0044(6) 0.0071(6) -0.0015(6) C19 0.0193(7) 0.0212(7) 0.0221(7) 0.0007(6) 0.0054(6) 0.0005(6) C20 0.0213(7) 0.0219(7) 0.0197(7) 0.0014(5) 0.0050(6) 0.0015(6) C21 0.0310(8) 0.0228(8) 0.0285(8) -0.0048(6) 0.0076(6) 0.0021(7) _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 S1 O2 1.4314(10) . ? S1 O1 1.4345(10) . ? S1 N2 1.6223(11) . ? S1 C1 1.7767(14) . ? O3 N1 1.2276(16) . ? O4 N1 1.2241(16) . ? O5 C16 1.2216(17) . ? N1 C4 1.4735(18) . ? N2 C14 1.4471(17) . ? N2 C7 1.4861(17) . ? C1 C6 1.3903(19) . ? C1 C2 1.392(2) . ? C2 C3 1.380(2) . ? C2 H2A 0.9500 . ? C3 C4 1.385(2) . ? C3 H3A 0.9500 . ? C4 C5 1.381(2) . ? C5 C6 1.388(2) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 C8 1.5107(19) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.388(2) . ? C8 C13 1.393(2) . ? C9 C10 1.387(2) . ? C9 H9A 0.9500 . ? C10 C11 1.382(2) . ? C10 H10A 0.9500 . ? C11 C12 1.382(2) . ? C11 H11A 0.9500 . ? C12 C13 1.391(2) . ? C12 H12A 0.9500 . ? C13 H13A 0.9500 . ? C14 C20 1.334(2) . ? C14 C15 1.4664(19) . ? C15 C19 1.343(2) . ? C15 C16 1.4930(19) . ? C16 C17 1.511(2) . ? C17 C18 1.526(2) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.495(2) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 H19A 0.9500 . ? C20 C21 1.490(2) . ? C20 H20A 0.9500 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? 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 O2 S1 O1 119.84(6) . . ? O2 S1 N2 109.68(6) . . ? O1 S1 N2 107.27(6) . . ? O2 S1 C1 105.94(6) . . ? O1 S1 C1 107.73(6) . . ? N2 S1 C1 105.50(6) . . ? O4 N1 O3 123.84(13) . . ? O4 N1 C4 118.01(12) . . ? O3 N1 C4 118.14(12) . . ? C14 N2 C7 118.80(11) . . ? C14 N2 S1 121.62(9) . . ? C7 N2 S1 119.29(9) . . ? C6 C1 C2 121.10(13) . . ? C6 C1 S1 120.12(11) . . ? C2 C1 S1 118.76(10) . . ? C3 C2 C1 119.71(13) . . ? C3 C2 H2A 120.1 . . ? C1 C2 H2A 120.1 . . ? C2 C3 C4 118.29(13) . . ? C2 C3 H3A 120.9 . . ? C4 C3 H3A 120.9 . . ? C5 C4 C3 123.12(13) . . ? C5 C4 N1 118.64(12) . . ? C3 C4 N1 118.21(13) . . ? C4 C5 C6 118.20(13) . . ? C4 C5 H5A 120.9 . . ? C6 C5 H5A 120.9 . . ? C5 C6 C1 119.52(13) . . ? C5 C6 H6A 120.2 . . ? C1 C6 H6A 120.2 . . ? N2 C7 C8 113.44(11) . . ? N2 C7 H7A 108.9 . . ? C8 C7 H7A 108.9 . . ? N2 C7 H7B 108.9 . . ? C8 C7 H7B 108.9 . . ? H7A C7 H7B 107.7 . . ? C9 C8 C13 119.13(13) . . ? C9 C8 C7 120.90(12) . . ? C13 C8 C7 119.97(13) . . ? C10 C9 C8 120.66(14) . . ? C10 C9 H9A 119.7 . . ? C8 C9 H9A 119.7 . . ? C11 C10 C9 120.14(15) . . ? C11 C10 H10A 119.9 . . ? C9 C10 H10A 119.9 . . ? C12 C11 C10 119.54(15) . . ? C12 C11 H11A 120.2 . . ? C10 C11 H11A 120.2 . . ? C11 C12 C13 120.68(14) . . ? C11 C12 H12A 119.7 . . ? C13 C12 H12A 119.7 . . ? C12 C13 C8 119.84(15) . . ? C12 C13 H13A 120.1 . . ? C8 C13 H13A 120.1 . . ? C20 C14 N2 120.69(13) . . ? C20 C14 C15 124.20(12) . . ? N2 C14 C15 115.10(11) . . ? C19 C15 C14 126.89(12) . . ? C19 C15 C16 108.07(12) . . ? C14 C15 C16 125.04(12) . . ? O5 C16 C15 127.61(13) . . ? O5 C16 C17 124.57(13) . . ? C15 C16 C17 107.81(12) . . ? C16 C17 C18 105.89(12) . . ? C16 C17 H17A 110.6 . . ? C18 C17 H17A 110.6 . . ? C16 C17 H17B 110.6 . . ? C18 C17 H17B 110.6 . . ? H17A C17 H17B 108.7 . . ? C19 C18 C17 103.81(12) . . ? C19 C18 H18A 111.0 . . ? C17 C18 H18A 111.0 . . ? C19 C18 H18B 111.0 . . ? C17 C18 H18B 111.0 . . ? H18A C18 H18B 109.0 . . ? C15 C19 C18 114.35(12) . . ? C15 C19 H19A 122.8 . . ? C18 C19 H19A 122.8 . . ? C14 C20 C21 127.31(13) . . ? C14 C20 H20A 116.3 . . ? C21 C20 H20A 116.3 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? 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 O2 S1 N2 C14 130.42(11) . . . . ? O1 S1 N2 C14 -1.23(12) . . . . ? C1 S1 N2 C14 -115.88(11) . . . . ? O2 S1 N2 C7 -43.38(12) . . . . ? O1 S1 N2 C7 -175.03(10) . . . . ? C1 S1 N2 C7 70.32(11) . . . . ? O2 S1 C1 C6 7.56(13) . . . . ? O1 S1 C1 C6 136.95(11) . . . . ? N2 S1 C1 C6 -108.71(12) . . . . ? O2 S1 C1 C2 -170.75(11) . . . . ? O1 S1 C1 C2 -41.36(13) . . . . ? N2 S1 C1 C2 72.97(12) . . . . ? C6 C1 C2 C3 -2.3(2) . . . . ? S1 C1 C2 C3 175.97(11) . . . . ? C1 C2 C3 C4 1.1(2) . . . . ? C2 C3 C4 C5 1.3(2) . . . . ? C2 C3 C4 N1 -176.88(12) . . . . ? O4 N1 C4 C5 19.03(19) . . . . ? O3 N1 C4 C5 -160.57(13) . . . . ? O4 N1 C4 C3 -162.66(13) . . . . ? O3 N1 C4 C3 17.73(19) . . . . ? C3 C4 C5 C6 -2.4(2) . . . . ? N1 C4 C5 C6 175.77(12) . . . . ? C4 C5 C6 C1 1.1(2) . . . . ? C2 C1 C6 C5 1.2(2) . . . . ? S1 C1 C6 C5 -177.07(11) . . . . ? C14 N2 C7 C8 -76.60(15) . . . . ? S1 N2 C7 C8 97.37(12) . . . . ? N2 C7 C8 C9 -95.64(15) . . . . ? N2 C7 C8 C13 84.69(16) . . . . ? C13 C8 C9 C10 1.0(2) . . . . ? C7 C8 C9 C10 -178.66(14) . . . . ? C8 C9 C10 C11 -0.9(2) . . . . ? C9 C10 C11 C12 -0.3(2) . . . . ? C10 C11 C12 C13 1.3(2) . . . . ? C11 C12 C13 C8 -1.2(2) . . . . ? C9 C8 C13 C12 0.0(2) . . . . ? C7 C8 C13 C12 179.70(13) . . . . ? C7 N2 C14 C20 101.26(15) . . . . ? S1 N2 C14 C20 -72.57(16) . . . . ? C7 N2 C14 C15 -77.75(15) . . . . ? S1 N2 C14 C15 108.42(12) . . . . ? C20 C14 C15 C19 -178.66(14) . . . . ? N2 C14 C15 C19 0.3(2) . . . . ? C20 C14 C15 C16 1.2(2) . . . . ? N2 C14 C15 C16 -179.82(12) . . . . ? C19 C15 C16 O5 -179.97(14) . . . . ? C14 C15 C16 O5 0.1(2) . . . . ? C19 C15 C16 C17 -1.46(15) . . . . ? C14 C15 C16 C17 178.65(13) . . . . ? O5 C16 C17 C18 -178.75(14) . . . . ? C15 C16 C17 C18 2.68(16) . . . . ? C16 C17 C18 C19 -2.79(15) . . . . ? C14 C15 C19 C18 179.45(13) . . . . ? C16 C15 C19 C18 -0.44(16) . . . . ? C17 C18 C19 C15 2.10(17) . . . . ? N2 C14 C20 C21 0.7(2) . . . . ? C15 C14 C20 C21 179.64(13) . . . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 68.21 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.219 _refine_diff_density_min -0.389 _refine_diff_density_rms 0.041