# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Chemical Science' _journal_coden_cambridge 1475 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Overgaard, Jacob' _publ_contact_author_email jacobo@chem.au.dk loop_ _publ_author_name L.Albrecht A.Albrecht L.Ransborg K.Jorgensen data_11jo0003_0m _database_code_depnum_ccdc_archive 'CCDC 812281' _audit_creation_date 2011-02-09T09:56:06-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C18 H21 N3 O2 S1' _chemical_formula_sum 'C18 H21 N3 O2 S' _chemical_formula_weight 343.44 _chemical_compound_source 'synthesis as described' _chemical_absolute_configuration ad #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.7381(4) _cell_length_b 7.3170(4) _cell_length_c 14.5532(8) _cell_angle_alpha 90 _cell_angle_beta 91.323(2) _cell_angle_gamma 90 _cell_volume 823.78(8) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9609 _cell_measurement_theta_min 2.8 _cell_measurement_theta_max 29.85 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.385 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 364 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.213 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.942 _exptl_absorpt_correction_T_min 0.881 _exptl_absorpt_process_details ; SADABS (Sheldrick, 2008) ; #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_source 'fine-focus sealed tube' _diffrn_source_type ? _diffrn_detector_type 'APEX2 charged-coupled device' _diffrn_measurement_device_type 'Bruker X8 APEX-II diffractometer' _diffrn_measurement_method ; Narrow slices collected using \f- and \w-scans ; _diffrn_detector_area_resol_mean 12.00 _diffrn_standards_number 0 _diffrn_reflns_av_R_equivalents 0.0229 _diffrn_reflns_av_unetI/netI 0.014 _diffrn_reflns_number 35228 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.63 _diffrn_reflns_theta_max 29.85 _diffrn_reflns_theta_full 29.85 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _reflns_number_total 4451 _reflns_number_gt 4383 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Apex2 (Bruker-Nonius, 2010)' _computing_cell_refinement 'Saint+ v7.68A (Bruker-Nonius, 2010)' _computing_data_reduction 'Saint+ v7.68A (Bruker-Nonius, 2010)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^ > 2\s(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^)+(0.0405P)^2^+0.1656P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 4451 _refine_ls_number_parameters 223 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0243 _refine_ls_R_factor_gt 0.0239 _refine_ls_wR_factor_ref 0.0656 _refine_ls_wR_factor_gt 0.0652 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881, 1920 Friedel pairs' #_refine_Friedel_coverage 0.759 _refine_ls_abs_structure_Flack -0.03(4) _refine_diff_density_max 0.299 _refine_diff_density_min -0.227 _refine_diff_density_rms 0.041 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 0.07775(15) 0.4546(2) 1.03814(8) 0.0218(2) Uani 1 1 d . . . H1A H 0.0616 0.3312 1.0627 0.033 Uiso 1 1 calc R . . H1B H -0.025 0.4904 1.0018 0.033 Uiso 1 1 calc R . . H1C H 0.0953 0.5407 1.0891 0.033 Uiso 1 1 calc R . . C2 C 0.23356(14) 0.45709(17) 0.97795(7) 0.01503(19) Uani 1 1 d . . . C3 C 0.22803(15) 0.36789(16) 0.89240(8) 0.0162(2) Uani 1 1 d . . . H3 H 0.1247 0.309 0.872 0.019 Uiso 1 1 calc R . . C4 C 0.37186(14) 0.36524(16) 0.83772(7) 0.0149(2) Uani 1 1 d . . . H4 H 0.3685 0.3013 0.7809 0.018 Uiso 1 1 calc R . . C5 C 0.52191(13) 0.45673(17) 0.86621(6) 0.01221(17) Uani 1 1 d . . . C6 C 0.53060(15) 0.54567(16) 0.95048(8) 0.0165(2) Uani 1 1 d . . . H6 H 0.6332 0.6069 0.9701 0.02 Uiso 1 1 calc R . . C7 C 0.38574(16) 0.54341(16) 1.00589(8) 0.0179(2) Uani 1 1 d . . . H7 H 0.3914 0.6023 1.0641 0.022 Uiso 1 1 calc R . . C8 C 0.64571(13) 0.73110(14) 0.67714(7) 0.01201(19) Uani 1 1 d . . . H8 H 0.7589 0.7787 0.7016 0.014 Uiso 1 1 calc R . . C9 C 0.50456(14) 0.83798(16) 0.72612(7) 0.0143(2) Uani 1 1 d . . . H9A H 0.5148 0.9682 0.7087 0.017 Uiso 1 1 calc R . . H9B H 0.5282 0.8297 0.7931 0.017 Uiso 1 1 calc R . . C10 C 0.31709(14) 0.77830(17) 0.70741(8) 0.0156(2) Uani 1 1 d . . . H10A H 0.2745 0.8331 0.649 0.019 Uiso 1 1 calc R . . H10B H 0.3125 0.6437 0.7008 0.019 Uiso 1 1 calc R . . C11 C 0.20036(15) 0.83709(18) 0.78517(8) 0.0200(2) Uani 1 1 d . . . H11A H 0.2386 0.7776 0.8425 0.03 Uiso 1 1 calc R . . H11B H 0.0809 0.8013 0.7704 0.03 Uiso 1 1 calc R . . H11C H 0.2066 0.9701 0.7926 0.03 Uiso 1 1 calc R . . C12 C 0.64727(13) 0.75525(15) 0.57486(7) 0.01174(18) Uani 1 1 d . . . C13 C 0.53169(14) 0.81874(16) 0.50917(7) 0.0139(2) Uani 1 1 d . . . H13 H 0.419 0.8612 0.5224 0.017 Uiso 1 1 calc R . . C14 C 0.95279(14) 0.64917(15) 0.55706(7) 0.01293(19) Uani 1 1 d . . . H14 H 0.9734 0.6243 0.6204 0.016 Uiso 1 1 calc R . . C15 C 1.08061(14) 0.62712(15) 0.49534(8) 0.0150(2) Uani 1 1 d . . . H15 H 1.1919 0.5879 0.5159 0.018 Uiso 1 1 calc R . . C16 C 1.04931(15) 0.66216(15) 0.40054(8) 0.0156(2) Uani 1 1 d . . . H16 H 1.1394 0.6451 0.3582 0.019 Uiso 1 1 calc R . . C17 C 0.89065(15) 0.72028(16) 0.36976(7) 0.0156(2) Uani 1 1 d . . . H17 H 0.8698 0.7427 0.3062 0.019 Uiso 1 1 calc R . . C18 C 0.75747(14) 0.74682(14) 0.43356(7) 0.01248(19) Uani 1 1 d . . . N1 N 0.79292(11) 0.70824(12) 0.52574(6) 0.01134(17) Uani 1 1 d . . . N2 N 0.59735(12) 0.81390(13) 0.42226(6) 0.01451(18) Uani 1 1 d . . . N3 N 0.64586(12) 0.53054(13) 0.69469(6) 0.01187(17) Uani 1 1 d . . . O1 O 0.83533(11) 0.56357(13) 0.83230(6) 0.01931(18) Uani 1 1 d . . . O2 O 0.73671(12) 0.25642(12) 0.77994(6) 0.01925(17) Uani 1 1 d . . . S1 S 0.70209(3) 0.44776(3) 0.794183(15) 0.01228(6) Uani 1 1 d . . . H1 H 0.573(2) 0.472(2) 0.6646(11) 0.023(4) Uiso 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 0.0225(5) 0.0237(5) 0.0196(5) 0.0019(5) 0.0104(4) 0.0034(5) C2 0.0187(5) 0.0132(4) 0.0134(4) 0.0026(4) 0.0054(3) 0.0032(5) C3 0.0149(5) 0.0189(5) 0.0150(5) 0.0013(4) 0.0015(4) -0.0017(4) C4 0.0168(5) 0.0178(5) 0.0101(4) -0.0011(4) 0.0012(4) -0.0015(4) C5 0.0139(4) 0.0129(4) 0.0099(4) 0.0021(4) 0.0023(3) 0.0001(4) C6 0.0197(5) 0.0161(5) 0.0136(5) -0.0023(4) 0.0016(4) -0.0040(4) C7 0.0254(6) 0.0165(5) 0.0122(5) -0.0029(4) 0.0047(4) -0.0015(4) C8 0.0125(4) 0.0122(5) 0.0114(4) 0.0008(3) 0.0007(3) -0.0017(4) C9 0.0155(5) 0.0136(4) 0.0139(5) -0.0012(4) 0.0024(4) 0.0003(4) C10 0.0136(5) 0.0178(5) 0.0156(5) -0.0009(4) 0.0029(4) 0.0013(4) C11 0.0182(6) 0.0222(6) 0.0198(5) 0.0006(4) 0.0067(4) 0.0026(4) C12 0.0113(4) 0.0127(4) 0.0114(4) 0.0007(4) 0.0019(3) -0.0009(4) C13 0.0120(5) 0.0156(5) 0.0142(5) 0.0028(4) 0.0005(4) -0.0007(4) C14 0.0131(5) 0.0143(4) 0.0114(4) 0.0017(4) -0.0002(4) 0.0003(4) C15 0.0141(5) 0.0136(5) 0.0173(5) 0.0019(4) 0.0018(4) 0.0012(4) C16 0.0170(5) 0.0152(5) 0.0149(5) 0.0001(4) 0.0051(4) -0.0004(4) C17 0.0192(5) 0.0167(5) 0.0110(4) 0.0008(4) 0.0025(4) -0.0012(4) C18 0.0151(5) 0.0124(4) 0.0099(4) 0.0011(4) -0.0003(3) -0.0017(4) N1 0.0117(4) 0.0115(4) 0.0108(4) 0.0011(3) 0.0012(3) -0.0009(3) N2 0.0144(4) 0.0169(4) 0.0122(4) 0.0023(3) -0.0005(3) -0.0009(4) N3 0.0134(4) 0.0130(4) 0.0092(4) 0.0016(3) 0.0003(3) -0.0008(3) O1 0.0136(4) 0.0295(5) 0.0147(4) 0.0034(3) -0.0029(3) -0.0050(3) O2 0.0235(4) 0.0173(4) 0.0172(4) 0.0043(3) 0.0066(3) 0.0075(3) S1 0.01157(11) 0.01562(11) 0.00969(10) 0.00220(9) 0.00101(7) 0.00088(10) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 C2 1.5067(14) . ? C1 H1A 0.98 . ? C1 H1B 0.98 . ? C1 H1C 0.98 . ? C2 C7 1.3889(16) . ? C2 C3 1.4055(15) . ? C3 C4 1.3832(15) . ? C3 H3 0.95 . ? C4 C5 1.3950(14) . ? C4 H4 0.95 . ? C5 C6 1.3886(14) . ? C5 S1 1.7648(10) . ? C6 C7 1.3960(16) . ? C6 H6 0.95 . ? C7 H7 0.95 . ? C8 N3 1.4895(14) . ? C8 C12 1.4992(14) . ? C8 C9 1.5325(15) . ? C8 H8 1 . ? C9 C10 1.5332(15) . ? C9 H9A 0.99 . ? C9 H9B 0.99 . ? C10 C11 1.5260(15) . ? C10 H10A 0.99 . ? C10 H10B 0.99 . ? C11 H11A 0.98 . ? C11 H11B 0.98 . ? C11 H11C 0.98 . ? C12 C13 1.3748(14) . ? C12 N1 1.3917(13) . ? C13 N2 1.3743(14) . ? C13 H13 0.95 . ? C14 C15 1.3609(15) . ? C14 N1 1.3780(13) . ? C14 H14 0.95 . ? C15 C16 1.4185(16) . ? C15 H15 0.95 . ? C16 C17 1.3651(16) . ? C16 H16 0.95 . ? C17 C18 1.4163(15) . ? C17 H17 0.95 . ? C18 N2 1.3393(14) . ? C18 N1 1.3920(13) . ? N3 S1 1.6198(9) . ? N3 H1 0.827(16) . ? O1 S1 1.4361(9) . ? O2 S1 1.4413(9) . ? 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 C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C7 C2 C3 118.61(10) . . ? C7 C2 C1 121.31(10) . . ? C3 C2 C1 120.07(10) . . ? C4 C3 C2 120.51(10) . . ? C4 C3 H3 119.7 . . ? C2 C3 H3 119.7 . . ? C3 C4 C5 119.84(10) . . ? C3 C4 H4 120.1 . . ? C5 C4 H4 120.1 . . ? C6 C5 C4 120.69(9) . . ? C6 C5 S1 121.28(8) . . ? C4 C5 S1 117.98(8) . . ? C5 C6 C7 118.78(10) . . ? C5 C6 H6 120.6 . . ? C7 C6 H6 120.6 . . ? C2 C7 C6 121.53(10) . . ? C2 C7 H7 119.2 . . ? C6 C7 H7 119.2 . . ? N3 C8 C12 106.64(8) . . ? N3 C8 C9 114.88(9) . . ? C12 C8 C9 115.08(9) . . ? N3 C8 H8 106.5 . . ? C12 C8 H8 106.5 . . ? C9 C8 H8 106.5 . . ? C8 C9 C10 116.98(9) . . ? C8 C9 H9A 108.1 . . ? C10 C9 H9A 108.1 . . ? C8 C9 H9B 108.1 . . ? C10 C9 H9B 108.1 . . ? H9A C9 H9B 107.3 . . ? C11 C10 C9 111.21(9) . . ? C11 C10 H10A 109.4 . . ? C9 C10 H10A 109.4 . . ? C11 C10 H10B 109.4 . . ? C9 C10 H10B 109.4 . . ? H10A C10 H10B 108 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C13 C12 N1 104.35(9) . . ? C13 C12 C8 135.25(10) . . ? N1 C12 C8 120.40(9) . . ? N2 C13 C12 112.51(10) . . ? N2 C13 H13 123.7 . . ? C12 C13 H13 123.7 . . ? C15 C14 N1 118.65(10) . . ? C15 C14 H14 120.7 . . ? N1 C14 H14 120.7 . . ? C14 C15 C16 120.67(10) . . ? C14 C15 H15 119.7 . . ? C16 C15 H15 119.7 . . ? C17 C16 C15 120.50(10) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C18 119.35(10) . . ? C16 C17 H17 120.3 . . ? C18 C17 H17 120.3 . . ? N2 C18 N1 110.72(9) . . ? N2 C18 C17 130.91(10) . . ? N1 C18 C17 118.28(9) . . ? C14 N1 C12 129.73(9) . . ? C14 N1 C18 122.53(9) . . ? C12 N1 C18 107.52(8) . . ? C18 N2 C13 104.89(9) . . ? C8 N3 S1 121.39(7) . . ? C8 N3 H1 114.9(12) . . ? S1 N3 H1 116.5(12) . . ? O1 S1 O2 119.64(6) . . ? O1 S1 N3 107.48(5) . . ? O2 S1 N3 106.36(5) . . ? O1 S1 C5 108.58(5) . . ? O2 S1 C5 105.88(5) . . ? N3 S1 C5 108.50(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 C7 C2 C3 C4 0.50(17) . . . . ? C1 C2 C3 C4 -178.28(11) . . . . ? C2 C3 C4 C5 -2.09(17) . . . . ? C3 C4 C5 C6 2.15(17) . . . . ? C3 C4 C5 S1 179.61(8) . . . . ? C4 C5 C6 C7 -0.61(17) . . . . ? S1 C5 C6 C7 -177.98(9) . . . . ? C3 C2 C7 C6 1.07(17) . . . . ? C1 C2 C7 C6 179.84(11) . . . . ? C5 C6 C7 C2 -1.01(17) . . . . ? N3 C8 C9 C10 -56.69(12) . . . . ? C12 C8 C9 C10 67.75(13) . . . . ? C8 C9 C10 C11 157.05(10) . . . . ? N3 C8 C12 C13 111.45(14) . . . . ? C9 C8 C12 C13 -17.21(18) . . . . ? N3 C8 C12 N1 -68.88(12) . . . . ? C9 C8 C12 N1 162.47(9) . . . . ? N1 C12 C13 N2 -0.05(12) . . . . ? C8 C12 C13 N2 179.66(11) . . . . ? N1 C14 C15 C16 -0.73(16) . . . . ? C14 C15 C16 C17 0.60(17) . . . . ? C15 C16 C17 C18 0.51(17) . . . . ? C16 C17 C18 N2 174.75(11) . . . . ? C16 C17 C18 N1 -1.44(16) . . . . ? C15 C14 N1 C12 -174.14(10) . . . . ? C15 C14 N1 C18 -0.26(16) . . . . ? C13 C12 N1 C14 174.92(11) . . . . ? C8 C12 N1 C14 -4.84(17) . . . . ? C13 C12 N1 C18 0.32(11) . . . . ? C8 C12 N1 C18 -179.44(9) . . . . ? N2 C18 N1 C14 -175.58(10) . . . . ? C17 C18 N1 C14 1.34(15) . . . . ? N2 C18 N1 C12 -0.50(12) . . . . ? C17 C18 N1 C12 176.42(10) . . . . ? N1 C18 N2 C13 0.46(12) . . . . ? C17 C18 N2 C13 -175.95(12) . . . . ? C12 C13 N2 C18 -0.25(13) . . . . ? C12 C8 N3 S1 161.20(7) . . . . ? C9 C8 N3 S1 -70.04(11) . . . . ? C8 N3 S1 O1 -34.16(10) . . . . ? C8 N3 S1 O2 -163.42(8) . . . . ? C8 N3 S1 C5 83.08(9) . . . . ? C6 C5 S1 O1 -7.71(11) . . . . ? C4 C5 S1 O1 174.85(9) . . . . ? C6 C5 S1 O2 121.94(10) . . . . ? C4 C5 S1 O2 -55.50(10) . . . . ? C6 C5 S1 N3 -124.24(10) . . . . ? C4 C5 S1 N3 58.33(10) . . . . ? # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ # END of CIF