# Electronic Supplementary Material (ESI) for Chemical Science. # This journal is © The Royal Society of Chemistry 2021 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_SUST_2021_0ma _database_code_depnum_ccdc_archive 'CCDC 1954135' loop_ _audit_author_name _audit_author_address chenpu ;The Cambridge Crystallographic Data Centre China ; _audit_update_record ; 2019-09-17 deposited with the CCDC. 2020-11-09 downloaded from the CCDC. ; _audit_creation_method SHELXL-2014/7 _shelx_SHELXL_version_number 2014/7 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H11 N O2 S' _chemical_formula_weight 257.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' _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, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 4.7962(4) _cell_length_b 16.1392(14) _cell_length_c 15.9437(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1234.15(18) _cell_formula_units_Z 4 _cell_measurement_temperature 276(2) _cell_measurement_reflns_used 1453 _cell_measurement_theta_min 2.85 _cell_measurement_theta_max 19.68 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.385 _exptl_crystal_F_000 536 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.130 _exptl_absorpt_coefficient_mu 0.254 _shelx_estimated_absorpt_T_min 0.963 _shelx_estimated_absorpt_T_max 0.968 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 276(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 11880 _diffrn_reflns_av_unetI/netI 0.2754 _diffrn_reflns_av_R_equivalents 0.2035 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.555 _diffrn_reflns_theta_max 28.401 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.920 _diffrn_measured_fraction_theta_full 0.900 _diffrn_reflns_Laue_measured_fraction_max 0.920 _diffrn_reflns_Laue_measured_fraction_full 0.900 _diffrn_reflns_point_group_measured_fraction_max 0.920 _diffrn_reflns_point_group_measured_fraction_full 0.900 _reflns_number_total 2855 _reflns_number_gt 878 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _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 ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics ? _computing_publication_material ? _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^)] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 2855 _refine_ls_number_parameters 164 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2812 _refine_ls_R_factor_gt 0.0749 _refine_ls_wR_factor_ref 0.1368 _refine_ls_wR_factor_gt 0.0988 _refine_ls_goodness_of_fit_ref 0.929 _refine_ls_restrained_S_all 0.929 _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 0.0917(7) 0.2078(2) 0.0778(2) 0.0473(10) Uani 1 1 d . . . . . C2 C -0.0596(8) 0.1866(3) 0.1501(2) 0.0634(11) Uani 1 1 d . . . . . H2 H -0.0322 0.2162 0.1994 0.076 Uiso 1 1 calc R U . . . C3 C -0.2455(8) 0.1231(3) 0.1484(3) 0.0705(12) Uani 1 1 d . . . . . H3 H -0.3452 0.1093 0.1965 0.085 Uiso 1 1 calc R U . . . C4 C -0.2862(9) 0.0788(3) 0.0744(3) 0.0712(12) Uani 1 1 d . . . . . H4 H -0.4122 0.0350 0.0737 0.085 Uiso 1 1 calc R U . . . C5 C -0.1456(8) 0.0985(2) 0.0039(2) 0.0646(11) Uani 1 1 d . . . . . H5 H -0.1797 0.0688 -0.0450 0.077 Uiso 1 1 calc R U . . . C6 C 0.0515(7) 0.1631(2) 0.0029(2) 0.0485(10) Uani 1 1 d . . . . . C7 C 0.2118(8) 0.1866(2) -0.0683(2) 0.0528(10) Uani 1 1 d . . . . . C8 C 0.2192(9) 0.1513(3) -0.1505(2) 0.0728(13) Uani 1 1 d . . . . . H8 H 0.1140 0.1057 -0.1670 0.087 Uiso 1 1 calc R U . . . C9 C 0.3971(9) 0.1922(3) -0.2010(2) 0.0780(14) Uani 1 1 d . . . . . H9 H 0.4244 0.1779 -0.2570 0.094 Uiso 1 1 calc R U . . . C10 C 0.3920(8) 0.2529(2) -0.06109(19) 0.0502(10) Uani 1 1 d . . . . . C11 C 0.4194(8) 0.2941(2) 0.0168(2) 0.0496(10) Uani 1 1 d . . . . . C12 C 0.6237(8) 0.3640(3) 0.0238(2) 0.0620(11) Uani 1 1 d . . . . . C13 C 0.8277(12) 0.4648(3) 0.1105(3) 0.1111(18) Uani 1 1 d . . . . . H13A H 1.0170 0.4436 0.1098 0.133 Uiso 1 1 calc R U . . . H13B H 0.8081 0.5045 0.0653 0.133 Uiso 1 1 calc R U . . . C14 C 0.7721(13) 0.5037(3) 0.1886(3) 0.127(2) Uani 1 1 d . . . . . H14A H 0.5782 0.5182 0.1916 0.190 Uiso 1 1 calc R U . . . H14B H 0.8835 0.5528 0.1936 0.190 Uiso 1 1 calc R U . . . H14C H 0.8169 0.4663 0.2334 0.190 Uiso 1 1 calc R U . . . N1 N 0.2777(6) 0.27289(18) 0.08393(15) 0.0506(8) Uani 1 1 d . . . . . O1 O 0.6302(6) 0.39700(17) 0.09927(16) 0.0765(9) Uani 1 1 d . . . . . O2 O 0.7619(7) 0.3869(2) -0.03442(16) 0.0973(11) Uani 1 1 d . . . . . S1 S 0.5675(3) 0.27178(7) -0.15408(6) 0.0736(4) Uani 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 0.046(2) 0.054(3) 0.042(2) 0.0024(18) 0.0097(18) 0.001(2) C2 0.067(3) 0.076(3) 0.048(2) -0.001(2) 0.012(2) -0.016(3) C3 0.066(3) 0.077(4) 0.069(3) 0.010(2) 0.016(2) -0.010(3) C4 0.061(3) 0.061(3) 0.091(3) 0.002(3) 0.006(3) -0.009(2) C5 0.065(3) 0.064(3) 0.065(3) -0.007(2) -0.009(2) -0.005(3) C6 0.049(2) 0.050(3) 0.047(2) 0.0020(19) -0.0044(19) 0.004(2) C7 0.054(2) 0.068(3) 0.036(2) -0.0028(19) 0.0011(19) 0.017(2) C8 0.088(3) 0.076(3) 0.054(3) -0.010(2) -0.001(2) 0.013(3) C9 0.093(3) 0.100(4) 0.041(2) -0.008(2) 0.000(2) 0.024(3) C10 0.056(2) 0.059(3) 0.036(2) 0.0058(18) 0.0074(18) 0.007(2) C11 0.054(2) 0.050(3) 0.045(2) 0.0036(18) 0.0104(19) 0.004(2) C12 0.065(3) 0.065(3) 0.056(3) 0.001(2) 0.015(2) -0.002(2) C13 0.121(4) 0.088(4) 0.124(4) -0.025(3) 0.024(4) -0.052(4) C14 0.169(6) 0.103(5) 0.108(4) -0.030(3) 0.005(4) -0.045(4) N1 0.0592(19) 0.053(2) 0.0393(16) 0.0030(15) 0.0089(15) -0.0041(18) O1 0.087(2) 0.075(2) 0.0675(19) -0.0114(15) 0.0201(17) -0.0302(18) O2 0.115(2) 0.104(3) 0.0729(19) 0.0024(16) 0.042(2) -0.042(2) S1 0.0844(8) 0.0925(9) 0.0439(6) 0.0117(6) 0.0213(5) 0.0181(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 C1 N1 1.381(4) . ? C1 C2 1.404(4) . ? C1 C6 1.409(4) . ? C2 C3 1.359(5) . ? C2 H2 0.9300 . ? C3 C4 1.392(5) . ? C3 H3 0.9300 . ? C4 C5 1.349(4) . ? C4 H4 0.9300 . ? C5 C6 1.408(5) . ? C5 H5 0.9300 . ? C6 C7 1.422(4) . ? C7 C10 1.381(5) . ? C7 C8 1.429(4) . ? C8 C9 1.347(5) . ? C8 H8 0.9300 . ? C9 S1 1.697(5) . ? C9 H9 0.9300 . ? C10 C11 1.414(4) . ? C10 S1 1.732(3) . ? C11 N1 1.314(4) . ? C11 C12 1.497(5) . ? C12 O2 1.199(4) . ? C12 O1 1.317(4) . ? C13 C14 1.420(5) . ? C13 O1 1.458(5) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? 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 N1 C1 C2 117.5(3) . . ? N1 C1 C6 122.5(3) . . ? C2 C1 C6 120.0(3) . . ? C3 C2 C1 120.5(4) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C2 C3 C4 119.7(4) . . ? C2 C3 H3 120.2 . . ? C4 C3 H3 120.2 . . ? C5 C4 C3 121.0(4) . . ? C5 C4 H4 119.5 . . ? C3 C4 H4 119.5 . . ? C4 C5 C6 121.4(4) . . ? C4 C5 H5 119.3 . . ? C6 C5 H5 119.3 . . ? C5 C6 C1 117.4(3) . . ? C5 C6 C7 124.8(3) . . ? C1 C6 C7 117.8(3) . . ? C10 C7 C6 118.6(3) . . ? C10 C7 C8 111.7(3) . . ? C6 C7 C8 129.7(4) . . ? C9 C8 C7 111.7(4) . . ? C9 C8 H8 124.2 . . ? C7 C8 H8 124.2 . . ? C8 C9 S1 114.3(3) . . ? C8 C9 H9 122.8 . . ? S1 C9 H9 122.8 . . ? C7 C10 C11 119.7(3) . . ? C7 C10 S1 111.7(3) . . ? C11 C10 S1 128.6(3) . . ? N1 C11 C10 123.0(3) . . ? N1 C11 C12 118.3(3) . . ? C10 C11 C12 118.7(3) . . ? O2 C12 O1 124.7(4) . . ? O2 C12 C11 122.4(4) . . ? O1 C12 C11 112.9(3) . . ? C14 C13 O1 108.5(4) . . ? C14 C13 H13A 110.0 . . ? O1 C13 H13A 110.0 . . ? C14 C13 H13B 110.0 . . ? O1 C13 H13B 110.0 . . ? H13A C13 H13B 108.4 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C11 N1 C1 118.3(3) . . ? C12 O1 C13 115.6(3) . . ? C9 S1 C10 90.60(19) . . ? 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 N1 C1 C2 C3 -179.9(3) . . . . ? C6 C1 C2 C3 -0.1(6) . . . . ? C1 C2 C3 C4 0.0(6) . . . . ? C2 C3 C4 C5 -0.7(6) . . . . ? C3 C4 C5 C6 1.4(6) . . . . ? C4 C5 C6 C1 -1.5(5) . . . . ? C4 C5 C6 C7 178.7(4) . . . . ? N1 C1 C6 C5 -179.4(3) . . . . ? C2 C1 C6 C5 0.8(5) . . . . ? N1 C1 C6 C7 0.3(5) . . . . ? C2 C1 C6 C7 -179.4(3) . . . . ? C5 C6 C7 C10 178.1(3) . . . . ? C1 C6 C7 C10 -1.7(5) . . . . ? C5 C6 C7 C8 -2.0(6) . . . . ? C1 C6 C7 C8 178.2(4) . . . . ? C10 C7 C8 C9 -0.9(5) . . . . ? C6 C7 C8 C9 179.2(4) . . . . ? C7 C8 C9 S1 1.3(5) . . . . ? C6 C7 C10 C11 1.9(5) . . . . ? C8 C7 C10 C11 -178.0(4) . . . . ? C6 C7 C10 S1 -180.0(3) . . . . ? C8 C7 C10 S1 0.1(4) . . . . ? C7 C10 C11 N1 -0.7(6) . . . . ? S1 C10 C11 N1 -178.5(3) . . . . ? C7 C10 C11 C12 177.9(3) . . . . ? S1 C10 C11 C12 0.1(5) . . . . ? N1 C11 C12 O2 179.7(4) . . . . ? C10 C11 C12 O2 1.0(6) . . . . ? N1 C11 C12 O1 -1.2(5) . . . . ? C10 C11 C12 O1 -179.8(3) . . . . ? C10 C11 N1 C1 -0.6(5) . . . . ? C12 C11 N1 C1 -179.2(3) . . . . ? C2 C1 N1 C11 -179.4(3) . . . . ? C6 C1 N1 C11 0.8(5) . . . . ? O2 C12 O1 C13 -1.6(6) . . . . ? C11 C12 O1 C13 179.3(3) . . . . ? C14 C13 O1 C12 168.8(4) . . . . ? C8 C9 S1 C10 -1.0(3) . . . . ? C7 C10 S1 C9 0.5(3) . . . . ? C11 C10 S1 C9 178.4(4) . . . . ? _refine_diff_density_max 0.166 _refine_diff_density_min -0.156 _refine_diff_density_rms 0.041 _shelx_res_file ; SUST_2021_0ma.res created by SHELXL-2014/7 TITL SUST_2021_0ma_a.res in P21/c CELL 0.71073 4.7962 16.1392 15.9437 90.000 90.000 90.000 ZERR 4 0.0004 0.0014 0.0013 0.000 0.000 0.000 LATT 1 SYMM - X , 0.50000 + Y , 0.50000 - Z SFAC C H N O S UNIT 56 44 4 8 4 L.S. 30 ACTA BOND $H FMAP 2 PLAN 20 CONF WGHT 0.000000 FVAR 0.26735 RESI 0 SIZE 0.15 0.14 0.13 TEMP 0 C1 1 0.091711 0.207837 0.077784 11.00000 0.04568 0.05374 = 0.04245 0.00240 0.00971 0.00125 C2 1 -0.059574 0.186569 0.150062 11.00000 0.06691 0.07554 = 0.04787 -0.00070 0.01158 -0.01602 AFIX 43 H2 2 -0.032248 0.216164 0.199432 11.00000 -1.20000 AFIX 0 C3 1 -0.245550 0.123089 0.148413 11.00000 0.06553 0.07676 = 0.06922 0.01004 0.01564 -0.00997 AFIX 43 H3 2 -0.345209 0.109262 0.196452 11.00000 -1.20000 AFIX 0 C4 1 -0.286210 0.078835 0.074450 11.00000 0.06114 0.06128 = 0.09115 0.00189 0.00634 -0.00919 AFIX 43 H4 2 -0.412231 0.035048 0.073654 11.00000 -1.20000 AFIX 0 C5 1 -0.145627 0.098502 0.003945 11.00000 0.06500 0.06355 = 0.06519 -0.00711 -0.00933 -0.00524 AFIX 43 H5 2 -0.179654 0.068772 -0.044963 11.00000 -1.20000 AFIX 0 C6 1 0.051541 0.163099 0.002859 11.00000 0.04851 0.05015 = 0.04690 0.00201 -0.00438 0.00435 C7 1 0.211767 0.186550 -0.068311 11.00000 0.05416 0.06819 = 0.03609 -0.00277 0.00114 0.01747 C8 1 0.219174 0.151273 -0.150461 11.00000 0.08754 0.07628 = 0.05448 -0.01028 -0.00122 0.01340 AFIX 43 H8 2 0.114038 0.105692 -0.166990 11.00000 -1.20000 AFIX 0 C9 1 0.397149 0.192152 -0.201021 11.00000 0.09310 0.09963 = 0.04122 -0.00819 0.00003 0.02398 AFIX 43 H9 2 0.424376 0.177939 -0.256953 11.00000 -1.20000 AFIX 0 C10 1 0.392033 0.252925 -0.061094 11.00000 0.05581 0.05865 = 0.03627 0.00576 0.00741 0.00741 C11 1 0.419433 0.294137 0.016768 11.00000 0.05393 0.05027 = 0.04470 0.00363 0.01045 0.00394 C12 1 0.623659 0.363969 0.023775 11.00000 0.06488 0.06484 = 0.05628 0.00134 0.01452 -0.00234 C13 1 0.827713 0.464795 0.110510 11.00000 0.12096 0.08805 = 0.12439 -0.02509 0.02429 -0.05217 AFIX 23 H13A 2 1.016955 0.443606 0.109796 11.00000 -1.20000 H13B 2 0.808130 0.504549 0.065263 11.00000 -1.20000 AFIX 0 C14 1 0.772077 0.503655 0.188610 11.00000 0.16925 0.10348 = 0.10770 -0.03013 0.00513 -0.04476 AFIX 137 H14A 2 0.578228 0.518177 0.191590 11.00000 -1.50000 H14B 2 0.883519 0.552818 0.193609 11.00000 -1.50000 H14C 2 0.816858 0.466251 0.233447 11.00000 -1.50000 AFIX 0 N1 3 0.277722 0.272890 0.083928 11.00000 0.05916 0.05344 = 0.03927 0.00303 0.00890 -0.00408 O1 4 0.630157 0.396998 0.099272 11.00000 0.08672 0.07527 = 0.06752 -0.01142 0.02007 -0.03016 O2 4 0.761857 0.386874 -0.034417 11.00000 0.11516 0.10384 = 0.07285 0.00239 0.04185 -0.04214 S1 5 0.567533 0.271776 -0.154075 11.00000 0.08436 0.09247 = 0.04392 0.01174 0.02135 0.01807 HKLF 4 1 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 REM SUST_2021_0ma_a.res in P21/c REM R1 = 0.0749 for 878 Fo > 4sig(Fo) and 0.2812 for all 2855 data REM 164 parameters refined using 0 restraints END WGHT 0.0300 0.0000 REM Highest difference peak 0.166, deepest hole -0.156, 1-sigma level 0.041 Q1 1 0.5776 0.3885 0.1787 11.00000 0.05 0.17 Q2 1 -0.0155 0.2654 0.2040 11.00000 0.05 0.15 Q3 1 0.5983 0.2150 -0.3381 11.00000 0.05 0.15 Q4 1 0.3292 0.2150 -0.2784 11.00000 0.05 0.14 Q5 1 0.8188 0.1746 -0.2804 11.00000 0.05 0.14 Q6 1 -0.5887 0.0219 0.1408 11.00000 0.05 0.14 Q7 1 0.9470 0.4570 0.1761 11.00000 0.05 0.14 Q8 1 0.7339 0.4682 0.2232 11.00000 0.05 0.13 Q9 1 0.1648 0.2414 0.2622 11.00000 0.05 0.13 Q10 1 0.0065 0.1914 0.1954 11.00000 0.05 0.13 Q11 1 0.7073 0.5090 0.1234 11.00000 0.05 0.13 Q12 1 0.9280 0.4371 0.1673 11.00000 0.05 0.13 Q13 1 0.2731 0.2010 0.2105 11.00000 0.05 0.13 Q14 1 0.5829 0.1906 -0.2758 11.00000 0.05 0.13 Q15 1 0.4124 0.0684 -0.2249 11.00000 0.05 0.12 Q16 1 1.0442 0.4014 0.2330 11.00000 0.05 0.12 Q17 1 0.5747 0.1859 -0.2468 11.00000 0.05 0.12 Q18 1 -0.1676 0.2275 0.1957 11.00000 0.05 0.12 Q19 1 -0.1348 0.0729 0.0580 11.00000 0.05 0.12 Q20 1 0.2108 0.0972 -0.1786 11.00000 0.05 0.12 ; _shelx_res_checksum 6698