data_ent13 _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic ent-13 _chemical_name_common ent-13 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C15 H16 N2 O2' _chemical_formula_weight 256.30 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' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' _diffrn_refln_scan_width 2.0 _diffrn_refln_scan_rate 1 _space_group.centring_type primitive _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_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 5.7224(3) _cell_length_b 9.4414(5) _cell_length_c 23.8273(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1287.33(12) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9913 _cell_measurement_theta_min 4.68 _cell_measurement_theta_max 68.47 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.322 _exptl_crystal_F_000 544 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_absorpt_coefficient_mu 0.719 _shelx_estimated_absorpt_T_min 0.919 _shelx_estimated_absorpt_T_max 0.932 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.802 _exptl_absorpt_correction_T_max 0.929 _exptl_absorpt_process_details SADABS _exptl_absorpt_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_source 'microfocus rotating anode' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_reflns_number 13431 _diffrn_reflns_av_unetI/netI 0.0251 _diffrn_reflns_av_R_equivalents 0.0385 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 5.039 _diffrn_reflns_theta_max 68.456 _diffrn_reflns_theta_full 67.000 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_point_group_measured_fraction_full 0.993 _reflns_number_total 2340 _reflns_number_gt 2321 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.676 _reflns_Friedel_fraction_max 0.983 _reflns_Friedel_fraction_full 0.992 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXT-2014' _computing_structure_refinement 'SHELXL-2014' _computing_molecular_graphics 'ORTEP-32' _computing_publication_material 'WinGX' _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.3504P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary iterative _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_abs_structure_details ; Flack x determined using 924 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.05(7) _chemical_absolute_configuration ad _refine_ls_number_reflns 2340 _refine_ls_number_parameters 173 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0306 _refine_ls_R_factor_gt 0.0304 _refine_ls_wR_factor_ref 0.0780 _refine_ls_wR_factor_gt 0.0778 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.086 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.4134(3) 0.44552(18) 0.40202(7) 0.0155(4) Uani 1 1 d . . . . . H1 H 0.5754 0.4267 0.4159 0.019 Uiso 1 1 calc R U . . . C2 C 0.2873(3) 0.30630(18) 0.39206(7) 0.0158(4) Uani 1 1 d . . . . . C3 C 0.3435(3) 0.20078(19) 0.35429(8) 0.0183(4) Uani 1 1 d . . . . . H3 H 0.4789 0.2085 0.3314 0.022 Uiso 1 1 calc R U . . . C4 C 0.1978(4) 0.08222(19) 0.35026(8) 0.0210(4) Uani 1 1 d . . . . . H4 H 0.2348 0.0085 0.3246 0.025 Uiso 1 1 calc R U . . . C5 C -0.0011(4) 0.0718(2) 0.38360(8) 0.0210(4) Uani 1 1 d . . . . . H5 H -0.0988 -0.0092 0.3804 0.025 Uiso 1 1 calc R U . . . C6 C -0.0590(3) 0.1784(2) 0.42166(8) 0.0193(4) Uani 1 1 d . . . . . H6 H -0.1952 0.1710 0.4443 0.023 Uiso 1 1 calc R U . . . C7 C 0.0864(3) 0.29533(19) 0.42576(8) 0.0159(4) Uani 1 1 d . . . . . C8 C 0.0794(3) 0.42073(19) 0.46186(7) 0.0152(4) Uani 1 1 d . . . . . C9 C -0.0214(3) 0.4848(2) 0.50728(8) 0.0176(4) Uani 1 1 d . . . . . H9 H -0.1580 0.4528 0.5261 0.021 Uiso 1 1 calc R U . . . C10 C 0.2805(4) 0.61071(19) 0.48492(7) 0.0190(4) Uani 1 1 d . . . . . H10 H 0.3973 0.6822 0.4847 0.023 Uiso 1 1 calc R U . . . C11 C 0.4231(3) 0.54015(18) 0.34943(8) 0.0159(4) Uani 1 1 d . . . . . H11 H 0.5410 0.4976 0.3234 0.019 Uiso 1 1 calc R U . . . C12 C 0.5024(3) 0.69154(19) 0.36189(7) 0.0170(4) Uani 1 1 d . . . . . H12 H 0.3781 0.7405 0.3841 0.020 Uiso 1 1 calc R U . . . C13 C 0.5354(4) 0.7695(2) 0.30637(8) 0.0214(4) Uani 1 1 d . . . . . H13A H 0.5937 0.8664 0.3139 0.026 Uiso 1 1 calc R U . . . H13B H 0.6541 0.7195 0.2835 0.026 Uiso 1 1 calc R U . . . C14 C 0.2298(4) 0.6397(2) 0.26418(8) 0.0227(4) Uani 1 1 d . . . . . H14A H 0.3386 0.5889 0.2389 0.027 Uiso 1 1 calc R U . . . H14B H 0.0789 0.6500 0.2443 0.027 Uiso 1 1 calc R U . . . C15 C 0.1922(3) 0.5517(2) 0.31680(8) 0.0192(4) Uani 1 1 d . . . . . H15A H 0.1367 0.4559 0.3064 0.023 Uiso 1 1 calc R U . . . H15B H 0.0717 0.5967 0.3407 0.023 Uiso 1 1 calc R U . . . N1 N 0.1073(3) 0.60380(16) 0.52151(7) 0.0192(3) Uani 1 1 d . . . . . N2 N 0.2696(3) 0.50308(16) 0.44799(6) 0.0155(3) Uani 1 1 d . . . . . O1 O 0.3222(3) 0.77770(14) 0.27570(5) 0.0229(3) Uani 1 1 d . . . . . O2 O 0.7136(2) 0.69337(14) 0.39299(5) 0.0210(3) Uani 1 1 d . . . . . H2 H 0.7047 0.7548 0.4184 0.031 Uiso 1 1 calc R U . . . 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 0.0149(8) 0.0168(8) 0.0147(9) -0.0029(7) 0.0016(7) 0.0000(7) C2 0.0166(8) 0.0157(8) 0.0150(8) 0.0013(7) -0.0008(7) 0.0012(7) C3 0.0184(9) 0.0189(9) 0.0176(9) -0.0007(7) 0.0001(7) 0.0023(7) C4 0.0275(10) 0.0171(8) 0.0185(9) -0.0016(7) -0.0049(8) 0.0031(8) C5 0.0252(10) 0.0176(9) 0.0200(10) 0.0015(7) -0.0069(8) -0.0044(8) C6 0.0180(9) 0.0211(9) 0.0189(9) 0.0041(8) -0.0027(7) -0.0015(8) C7 0.0161(8) 0.0164(8) 0.0151(8) 0.0020(7) -0.0017(7) 0.0026(7) C8 0.0148(8) 0.0169(8) 0.0140(9) 0.0032(7) -0.0012(7) -0.0001(7) C9 0.0168(9) 0.0193(9) 0.0166(9) 0.0030(7) 0.0029(7) 0.0017(8) C10 0.0233(10) 0.0171(8) 0.0166(9) -0.0014(7) 0.0005(8) -0.0012(8) C11 0.0163(8) 0.0170(9) 0.0144(9) -0.0025(7) 0.0028(7) -0.0009(7) C12 0.0166(8) 0.0181(9) 0.0164(9) -0.0024(7) 0.0013(7) -0.0012(7) C13 0.0237(10) 0.0188(9) 0.0217(10) 0.0001(8) 0.0004(8) -0.0029(8) C14 0.0276(11) 0.0226(9) 0.0178(9) -0.0004(7) -0.0018(8) -0.0040(8) C15 0.0187(9) 0.0219(9) 0.0171(9) -0.0014(7) -0.0011(8) -0.0039(8) N1 0.0243(8) 0.0167(7) 0.0164(8) -0.0003(6) 0.0028(7) 0.0033(6) N2 0.0174(8) 0.0155(7) 0.0136(7) -0.0006(6) 0.0021(6) -0.0006(6) O1 0.0293(8) 0.0187(6) 0.0206(6) 0.0008(5) -0.0036(6) -0.0004(6) O2 0.0201(6) 0.0220(6) 0.0208(6) -0.0037(5) -0.0028(5) -0.0035(6) _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 C1 N2 1.474(2) . ? C1 C2 1.518(2) . ? C1 C11 1.540(2) . ? C1 H1 1.0000 . ? C2 C3 1.381(3) . ? C2 C7 1.406(2) . ? C3 C4 1.399(3) . ? C3 H3 0.9500 . ? C4 C5 1.391(3) . ? C4 H4 0.9500 . ? C5 C6 1.395(3) . ? C5 H5 0.9500 . ? C6 C7 1.386(3) . ? C6 H6 0.9500 . ? C7 C8 1.464(3) . ? C8 C9 1.368(3) . ? C8 N2 1.378(2) . ? C9 N1 1.385(3) . ? C9 H9 0.9500 . ? C10 N1 1.322(2) . ? C10 N2 1.346(2) . ? C10 H10 0.9500 . ? C11 C12 1.529(2) . ? C11 C15 1.537(2) . ? C11 H11 1.0000 . ? C12 O2 1.418(2) . ? C12 C13 1.526(3) . ? C12 H12 1.0000 . ? C13 O1 1.424(2) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 O1 1.432(2) . ? C14 C15 1.520(3) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? O2 H2 0.8400 . ? 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 N2 C1 C2 99.79(14) . . ? N2 C1 C11 114.26(14) . . ? C2 C1 C11 113.09(14) . . ? N2 C1 H1 109.8 . . ? C2 C1 H1 109.8 . . ? C11 C1 H1 109.8 . . ? C3 C2 C7 120.64(17) . . ? C3 C2 C1 128.02(16) . . ? C7 C2 C1 111.29(15) . . ? C2 C3 C4 118.88(17) . . ? C2 C3 H3 120.6 . . ? C4 C3 H3 120.6 . . ? C5 C4 C3 120.34(17) . . ? C5 C4 H4 119.8 . . ? C3 C4 H4 119.8 . . ? C4 C5 C6 120.97(17) . . ? C4 C5 H5 119.5 . . ? C6 C5 H5 119.5 . . ? C7 C6 C5 118.55(18) . . ? C7 C6 H6 120.7 . . ? C5 C6 H6 120.7 . . ? C6 C7 C2 120.61(17) . . ? C6 C7 C8 132.02(17) . . ? C2 C7 C8 107.34(16) . . ? C9 C8 N2 105.87(16) . . ? C9 C8 C7 146.53(18) . . ? N2 C8 C7 107.10(15) . . ? C8 C9 N1 109.15(16) . . ? C8 C9 H9 125.4 . . ? N1 C9 H9 125.4 . . ? N1 C10 N2 111.05(17) . . ? N1 C10 H10 124.5 . . ? N2 C10 H10 124.5 . . ? C12 C11 C15 106.69(14) . . ? C12 C11 C1 113.28(14) . . ? C15 C11 C1 114.95(14) . . ? C12 C11 H11 107.2 . . ? C15 C11 H11 107.2 . . ? C1 C11 H11 107.2 . . ? O2 C12 C13 109.98(15) . . ? O2 C12 C11 111.47(15) . . ? C13 C12 C11 108.65(15) . . ? O2 C12 H12 108.9 . . ? C13 C12 H12 108.9 . . ? C11 C12 H12 108.9 . . ? O1 C13 C12 111.39(15) . . ? O1 C13 H13A 109.3 . . ? C12 C13 H13A 109.3 . . ? O1 C13 H13B 109.3 . . ? C12 C13 H13B 109.3 . . ? H13A C13 H13B 108.0 . . ? O1 C14 C15 113.06(15) . . ? O1 C14 H14A 109.0 . . ? C15 C14 H14A 109.0 . . ? O1 C14 H14B 109.0 . . ? C15 C14 H14B 109.0 . . ? H14A C14 H14B 107.8 . . ? C14 C15 C11 109.55(15) . . ? C14 C15 H15A 109.8 . . ? C11 C15 H15A 109.8 . . ? C14 C15 H15B 109.8 . . ? C11 C15 H15B 109.8 . . ? H15A C15 H15B 108.2 . . ? C10 N1 C9 106.10(15) . . ? C10 N2 C8 107.82(15) . . ? C10 N2 C1 137.60(16) . . ? C8 N2 C1 114.28(15) . . ? C13 O1 C14 111.43(14) . . ? C12 O2 H2 109.5 . . ? _refine_diff_density_max 0.183 _refine_diff_density_min -0.198 _refine_diff_density_rms 0.045 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL gene482_a.res in P2(1)2(1)2(1) CELL 1.54178 5.7224 9.4414 23.8273 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0005 0.0012 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O UNIT 60 64 8 8 MERG 2 FMAP 2 PLAN 20 SIZE 0.100 0.100 0.120 ACTA 134.00 BOND $H LIST 4 WPDB -2 L.S. 10 TEMP -173.00 WGHT 0.039800 0.350400 FVAR 0.37739 C1 1 0.413381 0.445518 0.402024 11.00000 0.01490 0.01684 = 0.01475 -0.00292 0.00156 -0.00002 AFIX 13 H1 2 0.575402 0.426676 0.415864 11.00000 -1.20000 AFIX 0 C2 1 0.287283 0.306303 0.392062 11.00000 0.01662 0.01565 = 0.01502 0.00135 -0.00080 0.00115 C3 1 0.343525 0.200780 0.354288 11.00000 0.01836 0.01895 = 0.01759 -0.00066 0.00007 0.00232 AFIX 43 H3 2 0.478898 0.208537 0.331415 11.00000 -1.20000 AFIX 0 C4 1 0.197770 0.082220 0.350264 11.00000 0.02754 0.01707 = 0.01846 -0.00158 -0.00490 0.00307 AFIX 43 H4 2 0.234784 0.008482 0.324634 11.00000 -1.20000 AFIX 0 C5 1 -0.001069 0.071762 0.383603 11.00000 0.02523 0.01765 = 0.01999 0.00148 -0.00688 -0.00441 AFIX 43 H5 2 -0.098799 -0.009173 0.380398 11.00000 -1.20000 AFIX 0 C6 1 -0.059039 0.178358 0.421663 11.00000 0.01798 0.02106 = 0.01888 0.00413 -0.00272 -0.00154 AFIX 43 H6 2 -0.195202 0.170961 0.444283 11.00000 -1.20000 AFIX 0 C7 1 0.086369 0.295330 0.425762 11.00000 0.01607 0.01642 = 0.01509 0.00199 -0.00166 0.00259 C8 1 0.079436 0.420727 0.461862 11.00000 0.01480 0.01694 = 0.01400 0.00315 -0.00117 -0.00007 C9 1 -0.021425 0.484814 0.507283 11.00000 0.01681 0.01932 = 0.01660 0.00296 0.00292 0.00166 AFIX 43 H9 2 -0.157982 0.452832 0.526084 11.00000 -1.20000 AFIX 0 C10 1 0.280508 0.610708 0.484916 11.00000 0.02333 0.01706 = 0.01662 -0.00141 0.00051 -0.00120 AFIX 43 H10 2 0.397304 0.682214 0.484714 11.00000 -1.20000 AFIX 0 C11 1 0.423058 0.540154 0.349432 11.00000 0.01627 0.01699 = 0.01443 -0.00247 0.00275 -0.00089 AFIX 13 H11 2 0.540984 0.497631 0.323444 11.00000 -1.20000 AFIX 0 C12 1 0.502375 0.691537 0.361886 11.00000 0.01664 0.01809 = 0.01641 -0.00237 0.00132 -0.00123 AFIX 13 H12 2 0.378080 0.740513 0.384105 11.00000 -1.20000 AFIX 0 C13 1 0.535417 0.769548 0.306368 11.00000 0.02374 0.01879 = 0.02173 0.00013 0.00038 -0.00290 AFIX 23 H13A 2 0.593715 0.866442 0.313866 11.00000 -1.20000 H13B 2 0.654079 0.719542 0.283530 11.00000 -1.20000 AFIX 0 C14 1 0.229789 0.639732 0.264181 11.00000 0.02759 0.02263 = 0.01778 -0.00036 -0.00183 -0.00397 AFIX 23 H14A 2 0.338633 0.588896 0.238937 11.00000 -1.20000 H14B 2 0.078858 0.649961 0.244282 11.00000 -1.20000 AFIX 0 C15 1 0.192213 0.551679 0.316799 11.00000 0.01874 0.02187 = 0.01713 -0.00135 -0.00106 -0.00390 AFIX 23 H15A 2 0.136690 0.455914 0.306377 11.00000 -1.20000 H15B 2 0.071723 0.596692 0.340691 11.00000 -1.20000 AFIX 0 N1 3 0.107272 0.603797 0.521506 11.00000 0.02435 0.01666 = 0.01645 -0.00033 0.00281 0.00328 N2 3 0.269575 0.503076 0.447989 11.00000 0.01737 0.01551 = 0.01365 -0.00058 0.00210 -0.00065 O1 4 0.322181 0.777700 0.275697 11.00000 0.02927 0.01874 = 0.02057 0.00080 -0.00358 -0.00044 O2 4 0.713609 0.693370 0.392994 11.00000 0.02008 0.02200 = 0.02085 -0.00369 -0.00278 -0.00353 AFIX 147 H2 2 0.704704 0.754830 0.418394 11.00000 -1.50000 AFIX 0 HKLF 4 REM gene482_a.res in P2(1)2(1)2(1) REM R1 = 0.0304 for 2321 Fo > 4sig(Fo) and 0.0306 for all 2340 data REM 173 parameters refined using 0 restraints END WGHT 0.0398 0.3504 REM Highest difference peak 0.183, deepest hole -0.198, 1-sigma level 0.045 Q1 1 0.1059 0.6422 0.5533 11.00000 0.05 0.18 Q2 1 0.1597 0.3133 0.4024 11.00000 0.05 0.17 Q3 1 0.2151 0.2794 0.4206 11.00000 0.05 0.15 Q4 1 0.0611 0.3602 0.4422 11.00000 0.05 0.15 Q5 1 0.4043 0.5005 0.3763 11.00000 0.05 0.15 Q6 1 0.5263 0.7197 0.3313 11.00000 0.05 0.14 Q7 1 0.0835 -0.1277 0.3374 11.00000 0.05 0.13 Q8 1 0.3066 0.5482 0.3330 11.00000 0.05 0.13 Q9 1 -0.0005 -0.0928 0.3019 11.00000 0.05 0.12 Q10 1 -0.0107 0.5390 0.2101 11.00000 0.05 0.12 Q11 1 0.3363 0.3725 0.3906 11.00000 0.05 0.12 Q12 1 0.3675 0.2424 0.3917 11.00000 0.05 0.12 Q13 1 0.9291 0.8717 0.3022 11.00000 0.05 0.12 Q14 1 0.2316 0.5762 0.2867 11.00000 0.05 0.12 Q15 1 0.5880 0.4091 0.4776 11.00000 0.05 0.11 Q16 1 0.4525 0.6033 0.5437 11.00000 0.05 0.11 Q17 1 -0.3816 0.0457 0.4210 11.00000 0.05 0.11 Q18 1 0.3846 0.2314 0.4449 11.00000 0.05 0.11 Q19 1 0.1728 0.4608 0.2266 11.00000 0.05 0.11 Q20 1 -0.0065 0.5868 0.3909 11.00000 0.05 0.11 ; _shelx_res_checksum 95738 _shelx_hkl_file ; 1 0 0 0.20 0.07 1 0 0 0.03 0.05 -1 0 0 0.02 0.03 -1 0 0 0.11 0.03 -2 0 0 43.56 2.28 -2 0 0 42.16 2.20 -2 0 0 46.62 2.19 -2 0 0 44.68 2.20 2 0 0 42.08 2.29 2 0 0 42.25 2.26 -3 0 0 0.13 0.05 -3 0 0 0.13 0.06 -3 0 0 0.07 0.09 3 0 0 0.08 0.12 -3 0 0 0.14 0.07 -3 0 0 0.02 0.05 -4 0 0 97.42 4.72 -4 0 0 95.91 4.66 -4 0 0 85.17 4.64 -5 0 0 -0.05 0.16 -6 0 0 12.44 0.74 -6 0 0 14.49 0.76 -6 0 0 12.97 0.83 0 1 0 0.03 0.04 0 1 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