#============================================================================= data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 17 _journal_issue 2 _journal_year 2026 _journal_page_first 99 _journal_page_last 108 #============================================================================= data_mo_p_sk_th_1_01_a _audit_creation_date 2025-04-09 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _shelx_SHELXL_version_number '2014/7' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C15 H12 N2 O3 S' _chemical_formula_sum 'C15 H12 N2 O3 S' _chemical_formula_weight 300.33 _chemical_melting_point ? 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' _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. ; _space_group_crystal_system 'orthorhombic' _space_group_IT_number 61 _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' 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' '-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 7.9033(14) _cell_length_b 12.016(2) _cell_length_c 28.337(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2690.9(8) _cell_formula_units_Z 8 _cell_measurement_reflns_used 9446 _cell_measurement_temperature 132(2) _cell_measurement_theta_max 28.328 _cell_measurement_theta_min 2.951 _shelx_estimated_absorpt_T_max 0.959 _shelx_estimated_absorpt_T_min 0.935 _exptl_absorpt_coefficient_mu 0.252 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6694 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0930 before and 0.0817 after correction. The Ratio of minimum to maximum transmission is 0.8977. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.483 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 1248 _exptl_crystal_size_max 0.269 _exptl_crystal_size_mid 0.214 _exptl_crystal_size_min 0.169 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0523 _diffrn_reflns_av_unetI/netI 0.0293 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 33801 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.338 _diffrn_reflns_theta_min 2.875 _diffrn_ambient_temperature 131.70 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8-AVANCE' _diffrn_measurement_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2849 _reflns_number_total 3345 _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. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _refine_diff_density_max 0.344 _refine_diff_density_min -0.358 _refine_diff_density_rms 0.061 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 190 _refine_ls_number_reflns 3345 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0545 _refine_ls_R_factor_gt 0.0436 _refine_ls_restrained_S_all 1.091 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+3.1756P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0984 _refine_ls_wR_factor_ref 0.1095 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Ternary CH refined with riding coordinates: C8(H8) 2.b Secondary CH2 refined with riding coordinates: C2(H2A,H2B), C9(H9A,H9B) 2.c Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? 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 S1 S 0.63349(6) 0.67703(4) 0.48090(2) 0.02570(13) Uani 1 1 d . . . . . O1 O 0.4939(2) 0.93226(13) 0.24554(5) 0.0422(4) Uani 1 1 d . . . . . N1 N 0.63817(16) 0.75160(11) 0.39413(5) 0.0175(3) Uani 1 1 d . . . . . C1 C 0.5607(2) 0.85178(16) 0.27435(6) 0.0277(4) Uani 1 1 d . . . . . O2 O 0.6205(2) 0.79444(17) 0.20055(5) 0.0476(4) Uani 1 1 d . . . . . N2 N 0.14892(18) 0.51235(12) 0.41408(6) 0.0243(3) Uani 1 1 d . . . . . C2 C 0.5412(3) 0.9007(2) 0.19865(7) 0.0455(6) Uani 1 1 d . . . . . H2A H 0.4397 0.8973 0.1782 0.055 Uiso 1 1 calc R U . . . H2B H 0.6202 0.9563 0.1853 0.055 Uiso 1 1 calc R U . . . O3 O 0.76598(15) 0.92055(10) 0.40322(4) 0.0231(3) Uani 1 1 d . . . . . C3 C 0.6360(2) 0.76941(18) 0.24761(7) 0.0321(4) Uani 1 1 d . . . . . C4 C 0.7097(3) 0.67835(19) 0.26761(7) 0.0361(5) Uani 1 1 d . . . . . H4 H 0.7592 0.6214 0.2489 0.043 Uiso 1 1 calc R U . . . C5 C 0.7090(2) 0.67267(16) 0.31704(7) 0.0279(4) Uani 1 1 d . . . . . H5 H 0.7600 0.6111 0.3325 0.034 Uiso 1 1 calc R U . . . C6 C 0.63457(19) 0.75613(14) 0.34344(6) 0.0193(3) Uani 1 1 d . . . . . C7 C 0.5561(2) 0.84803(15) 0.32241(6) 0.0233(3) Uani 1 1 d . . . . . H7 H 0.5027 0.9045 0.3406 0.028 Uiso 1 1 calc R U . . . C8 C 0.57065(19) 0.65566(13) 0.41915(6) 0.0189(3) Uani 1 1 d . . . . . H8 H 0.6280 0.5872 0.4071 0.023 Uiso 1 1 calc R U . . . C9 C 0.6603(2) 0.82440(14) 0.47195(6) 0.0244(4) Uani 1 1 d . . . . . H9A H 0.5565 0.8651 0.4812 0.029 Uiso 1 1 calc R U . . . H9B H 0.7561 0.8527 0.4910 0.029 Uiso 1 1 calc R U . . . C10 C 0.69511(19) 0.83901(13) 0.42000(6) 0.0187(3) Uani 1 1 d . . . . . C11 C 0.38214(19) 0.64142(13) 0.41370(5) 0.0165(3) Uani 1 1 d . . . . . C12 C 0.3150(2) 0.53477(13) 0.41595(6) 0.0210(3) Uani 1 1 d . . . . . H12 H 0.3913 0.4741 0.4190 0.025 Uiso 1 1 calc R U . . . C13 C 0.0452(2) 0.59929(14) 0.40937(6) 0.0227(3) Uani 1 1 d . . . . . H13 H -0.0731 0.5857 0.4083 0.027 Uiso 1 1 calc R U . . . C14 C 0.1006(2) 0.70795(14) 0.40602(6) 0.0219(3) Uani 1 1 d . . . . . H14 H 0.0216 0.7669 0.4022 0.026 Uiso 1 1 calc R U . . . C15 C 0.2718(2) 0.73033(13) 0.40827(6) 0.0199(3) Uani 1 1 d . . . . . H15 H 0.3129 0.8045 0.4061 0.024 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 S1 0.0232(2) 0.0276(2) 0.0263(2) 0.00677(17) -0.00668(16) -0.00446(16) O1 0.0550(9) 0.0474(9) 0.0241(7) 0.0088(6) -0.0045(7) 0.0036(8) N1 0.0157(6) 0.0164(6) 0.0206(7) -0.0010(5) 0.0011(5) -0.0015(5) C1 0.0266(9) 0.0318(9) 0.0247(9) 0.0026(7) -0.0017(7) -0.0037(7) O2 0.0496(10) 0.0745(12) 0.0188(7) -0.0057(7) 0.0018(6) 0.0007(9) N2 0.0196(7) 0.0188(7) 0.0344(8) -0.0008(6) -0.0013(6) -0.0023(5) C2 0.0500(13) 0.0650(16) 0.0215(9) 0.0043(9) -0.0060(9) -0.0129(12) O3 0.0194(6) 0.0185(6) 0.0314(6) -0.0008(5) -0.0005(5) -0.0043(4) C3 0.0278(9) 0.0488(12) 0.0198(8) -0.0068(8) 0.0017(7) -0.0057(8) C4 0.0326(10) 0.0442(12) 0.0315(10) -0.0173(9) 0.0016(8) 0.0050(9) C5 0.0255(9) 0.0292(9) 0.0292(9) -0.0078(7) -0.0005(7) 0.0044(7) C6 0.0156(7) 0.0208(8) 0.0217(8) -0.0026(6) 0.0010(6) -0.0027(6) C7 0.0218(8) 0.0242(8) 0.0238(8) -0.0027(6) 0.0015(6) -0.0012(6) C8 0.0139(7) 0.0168(7) 0.0260(8) 0.0013(6) -0.0003(6) -0.0004(5) C9 0.0260(8) 0.0241(8) 0.0231(8) -0.0020(6) -0.0034(7) -0.0017(7) C10 0.0126(6) 0.0185(7) 0.0249(8) -0.0014(6) -0.0018(6) 0.0013(5) C11 0.0155(7) 0.0162(7) 0.0178(7) -0.0004(5) -0.0005(5) -0.0003(5) C12 0.0181(7) 0.0163(7) 0.0285(8) 0.0001(6) -0.0004(6) 0.0006(6) C13 0.0151(7) 0.0250(8) 0.0282(9) 0.0002(7) -0.0016(6) -0.0018(6) C14 0.0175(7) 0.0220(8) 0.0261(8) 0.0016(6) -0.0009(6) 0.0026(6) C15 0.0179(7) 0.0162(7) 0.0255(8) 0.0019(6) 0.0010(6) 0.0002(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 S1 C8 1.8368(17) . ? S1 C9 1.8012(18) . ? O1 C1 1.371(2) . ? O1 C2 1.432(3) . ? N1 C6 1.438(2) . ? N1 C8 1.455(2) . ? N1 C10 1.358(2) . ? C1 C3 1.381(3) . ? C1 C7 1.363(2) . ? O2 C2 1.424(3) . ? O2 C3 1.373(2) . ? N2 C12 1.341(2) . ? N2 C13 1.334(2) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? O3 C10 1.225(2) . ? C3 C4 1.363(3) . ? C4 H4 0.9500 . ? C4 C5 1.402(3) . ? C5 H5 0.9500 . ? C5 C6 1.382(2) . ? C6 C7 1.400(2) . ? C7 H7 0.9500 . ? C8 H8 1.0000 . ? C8 C11 1.508(2) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C10 1.508(2) . ? C11 C12 1.388(2) . ? C11 C15 1.387(2) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C13 C14 1.380(2) . ? C14 H14 0.9500 . ? C14 C15 1.381(2) . ? C15 H15 0.9500 . ? 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 C9 S1 C8 92.01(8) . . ? C1 O1 C2 105.38(17) . . ? C6 N1 C8 120.64(13) . . ? C10 N1 C6 121.12(14) . . ? C10 N1 C8 118.12(14) . . ? O1 C1 C3 110.17(17) . . ? C7 C1 O1 127.42(18) . . ? C7 C1 C3 122.40(18) . . ? C3 O2 C2 105.82(16) . . ? C13 N2 C12 116.61(15) . . ? O1 C2 H2A 110.0 . . ? O1 C2 H2B 110.0 . . ? O2 C2 O1 108.50(17) . . ? O2 C2 H2A 110.0 . . ? O2 C2 H2B 110.0 . . ? H2A C2 H2B 108.4 . . ? O2 C3 C1 109.72(19) . . ? C4 C3 C1 122.09(18) . . ? C4 C3 O2 128.18(19) . . ? C3 C4 H4 121.5 . . ? C3 C4 C5 116.92(18) . . ? C5 C4 H4 121.5 . . ? C4 C5 H5 119.8 . . ? C6 C5 C4 120.46(18) . . ? C6 C5 H5 119.8 . . ? C5 C6 N1 120.31(15) . . ? C5 C6 C7 122.02(16) . . ? C7 C6 N1 117.65(14) . . ? C1 C7 C6 116.09(16) . . ? C1 C7 H7 122.0 . . ? C6 C7 H7 122.0 . . ? S1 C8 H8 108.6 . . ? N1 C8 S1 104.73(11) . . ? N1 C8 H8 108.6 . . ? N1 C8 C11 113.73(13) . . ? C11 C8 S1 112.38(11) . . ? C11 C8 H8 108.6 . . ? S1 C9 H9A 110.6 . . ? S1 C9 H9B 110.6 . . ? H9A C9 H9B 108.7 . . ? C10 C9 S1 105.86(12) . . ? C10 C9 H9A 110.6 . . ? C10 C9 H9B 110.6 . . ? N1 C10 C9 112.12(14) . . ? O3 C10 N1 124.11(16) . . ? O3 C10 C9 123.77(15) . . ? C12 C11 C8 118.53(14) . . ? C15 C11 C8 123.02(14) . . ? C15 C11 C12 118.41(14) . . ? N2 C12 C11 123.88(15) . . ? N2 C12 H12 118.1 . . ? C11 C12 H12 118.1 . . ? N2 C13 H13 118.2 . . ? N2 C13 C14 123.55(15) . . ? C14 C13 H13 118.2 . . ? C13 C14 H14 120.3 . . ? C13 C14 C15 119.45(15) . . ? C15 C14 H14 120.3 . . ? C11 C15 H15 121.0 . . ? C14 C15 C11 118.08(15) . . ? C14 C15 H15 121.0 . . ? 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 S1 C8 C11 C12 -90.48(16) . . . . ? S1 C8 C11 C15 87.08(17) . . . . ? S1 C9 C10 N1 21.98(17) . . . . ? S1 C9 C10 O3 -158.28(14) . . . . ? O1 C1 C3 O2 0.2(2) . . . . ? O1 C1 C3 C4 -178.81(19) . . . . ? O1 C1 C7 C6 -179.95(17) . . . . ? N1 C6 C7 C1 177.56(15) . . . . ? N1 C8 C11 C12 150.74(15) . . . . ? N1 C8 C11 C15 -31.7(2) . . . . ? C1 O1 C2 O2 6.3(2) . . . . ? C1 C3 C4 C5 -1.3(3) . . . . ? O2 C3 C4 C5 179.94(19) . . . . ? N2 C13 C14 C15 -1.0(3) . . . . ? C2 O1 C1 C3 -4.0(2) . . . . ? C2 O1 C1 C7 176.75(19) . . . . ? C2 O2 C3 C1 3.7(2) . . . . ? C2 O2 C3 C4 -177.4(2) . . . . ? C3 C1 C7 C6 0.9(3) . . . . ? C3 O2 C2 O1 -6.2(2) . . . . ? C3 C4 C5 C6 0.7(3) . . . . ? C4 C5 C6 N1 -178.28(16) . . . . ? C4 C5 C6 C7 0.7(3) . . . . ? C5 C6 C7 C1 -1.5(2) . . . . ? C6 N1 C8 S1 171.13(11) . . . . ? C6 N1 C8 C11 -65.81(19) . . . . ? C6 N1 C10 O3 -9.5(2) . . . . ? C6 N1 C10 C9 170.21(14) . . . . ? C7 C1 C3 O2 179.49(17) . . . . ? C7 C1 C3 C4 0.5(3) . . . . ? C8 S1 C9 C10 -24.63(12) . . . . ? C8 N1 C6 C5 -56.3(2) . . . . ? C8 N1 C6 C7 124.68(16) . . . . ? C8 N1 C10 O3 174.32(14) . . . . ? C8 N1 C10 C9 -5.9(2) . . . . ? C8 C11 C12 N2 176.36(16) . . . . ? C8 C11 C15 C14 -176.70(15) . . . . ? C9 S1 C8 N1 21.45(11) . . . . ? C9 S1 C8 C11 -102.49(12) . . . . ? C10 N1 C6 C5 127.66(17) . . . . ? C10 N1 C6 C7 -51.4(2) . . . . ? C10 N1 C8 S1 -12.70(16) . . . . ? C10 N1 C8 C11 110.37(16) . . . . ? C12 N2 C13 C14 0.6(3) . . . . ? C12 C11 C15 C14 0.9(2) . . . . ? C13 N2 C12 C11 0.6(3) . . . . ? C13 C14 C15 C11 0.2(3) . . . . ? C15 C11 C12 N2 -1.3(3) . . . . ? _shelx_res_file ; mo_p_sk_th_1_01_a.res created by SHELXL-2014/7 TITL mo_P_SK_Th_1_01_a.res in Pbca REM Old TITL mo_P_SK_Th_1_01 in Pbca REM SHELXT solution in Pbca: R1 0.142, Rweak 0.001, Alpha 0.013 REM 0.636 for 412 systematic absences, Orientation as input REM Formula found by SHELXT: C16 N3 O S REM LIST 4 CELL 0.71073 7.9033 12.0157 28.3365 90 90 90 ZERR 8 0.0014 0.0022 0.0046 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N O S UNIT 120 96 16 24 8 L.S. 20 PLAN 10 SIZE 0.169 0.214 0.269 TEMP -141.45 CONF LIST 4 BOND MORE -1 BOND $H fmap 2 acta OMIT 0 2 3 REM REM REM WGHT 0.030700 3.175600 FVAR 0.25513 S1 5 0.633492 0.677034 0.480895 11.00000 0.02319 0.02760 = 0.02632 0.00677 -0.00668 -0.00446 O1 4 0.493874 0.932259 0.245545 11.00000 0.05504 0.04742 = 0.02413 0.00879 -0.00454 0.00361 N1 3 0.638170 0.751600 0.394129 11.00000 0.01566 0.01642 = 0.02055 -0.00101 0.00109 -0.00149 C1 1 0.560734 0.851784 0.274349 11.00000 0.02661 0.03180 = 0.02466 0.00260 -0.00167 -0.00370 O2 4 0.620497 0.794445 0.200546 11.00000 0.04958 0.07453 = 0.01882 -0.00565 0.00185 0.00072 N2 3 0.148920 0.512354 0.414079 11.00000 0.01961 0.01879 = 0.03441 -0.00077 -0.00126 -0.00231 C2 1 0.541191 0.900723 0.198647 11.00000 0.04998 0.06505 = 0.02151 0.00432 -0.00604 -0.01291 AFIX 23 H2A 2 0.439690 0.897329 0.178224 11.00000 -1.20000 H2B 2 0.620221 0.956310 0.185261 11.00000 -1.20000 AFIX 0 O3 4 0.765983 0.920547 0.403219 11.00000 0.01939 0.01852 = 0.03137 -0.00082 -0.00045 -0.00432 C3 1 0.636015 0.769414 0.247612 11.00000 0.02779 0.04878 = 0.01982 -0.00680 0.00170 -0.00567 C4 1 0.709700 0.678355 0.267614 11.00000 0.03261 0.04420 = 0.03150 -0.01732 0.00165 0.00498 AFIX 43 H4 2 0.759249 0.621364 0.248933 11.00000 -1.20000 AFIX 0 C5 1 0.708996 0.672675 0.317042 11.00000 0.02547 0.02916 = 0.02922 -0.00779 -0.00055 0.00440 AFIX 43 H5 2 0.760011 0.611051 0.332493 11.00000 -1.20000 AFIX 0 C6 1 0.634574 0.756133 0.343443 11.00000 0.01556 0.02082 = 0.02165 -0.00257 0.00097 -0.00268 C7 1 0.556106 0.848029 0.322406 11.00000 0.02178 0.02418 = 0.02384 -0.00269 0.00147 -0.00117 AFIX 43 H7 2 0.502748 0.904477 0.340560 11.00000 -1.20000 AFIX 0 C8 1 0.570647 0.655657 0.419152 11.00000 0.01386 0.01682 = 0.02596 0.00130 -0.00031 -0.00036 AFIX 13 H8 2 0.627952 0.587158 0.407058 11.00000 -1.20000 AFIX 0 C9 1 0.660252 0.824401 0.471948 11.00000 0.02599 0.02413 = 0.02309 -0.00203 -0.00336 -0.00166 AFIX 23 H9A 2 0.556470 0.865104 0.481159 11.00000 -1.20000 H9B 2 0.756130 0.852727 0.490955 11.00000 -1.20000 AFIX 0 C10 1 0.695106 0.839010 0.420003 11.00000 0.01258 0.01851 = 0.02495 -0.00139 -0.00179 0.00133 C11 1 0.382144 0.641420 0.413700 11.00000 0.01554 0.01621 = 0.01775 -0.00036 -0.00047 -0.00035 C12 1 0.315037 0.534769 0.415951 11.00000 0.01810 0.01634 = 0.02854 0.00010 -0.00043 0.00060 AFIX 43 H12 2 0.391292 0.474076 0.418997 11.00000 -1.20000 AFIX 0 C13 1 0.045243 0.599285 0.409370 11.00000 0.01506 0.02504 = 0.02816 0.00020 -0.00165 -0.00177 AFIX 43 H13 2 -0.073094 0.585658 0.408258 11.00000 -1.20000 AFIX 0 C14 1 0.100636 0.707954 0.406025 11.00000 0.01755 0.02202 = 0.02614 0.00160 -0.00086 0.00259 AFIX 43 H14 2 0.021634 0.766861 0.402213 11.00000 -1.20000 AFIX 0 C15 1 0.271848 0.730333 0.408265 11.00000 0.01795 0.01620 = 0.02551 0.00189 0.00096 0.00024 AFIX 43 H15 2 0.312916 0.804470 0.406146 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_P_SK_Th_1_01_a.res in Pbca REM R1 = 0.0436 for 2849 Fo > 4sig(Fo) and 0.0545 for all 3345 data REM 190 parameters refined using 0 restraints END WGHT 0.0312 3.1887 REM Highest difference peak 0.344, deepest hole -0.358, 1-sigma level 0.061 Q1 1 0.4745 0.6475 0.4182 11.00000 0.05 0.34 Q2 1 0.3232 0.6833 0.4137 11.00000 0.05 0.32 Q3 1 0.3538 0.5853 0.4160 11.00000 0.05 0.32 Q4 1 0.3812 0.8917 0.5187 11.00000 0.05 0.30 Q5 1 0.6489 0.7581 0.3696 11.00000 0.05 0.30 Q6 1 0.1865 0.7133 0.4083 11.00000 0.05 0.29 Q7 1 0.7250 0.6913 0.2920 11.00000 0.05 0.26 Q8 1 0.6037 0.8145 0.2618 11.00000 0.05 0.25 Q9 1 0.6958 0.8332 0.4487 11.00000 0.05 0.24 Q10 1 0.0784 0.6545 0.4065 11.00000 0.05 0.24 ; _shelx_res_checksum 19353 _shelx_hkl_file ; 1 0 0 0.10 0.10 1 0 0 0.00 0.10 -1 0 0 0.00 0.10 -1 0 0 0.00 0.10 -1 0 0 0.00 0.10 -2 0 0 205.18 10.60 -2 0 0 193.08 10.70 -2 0 0 204.08 10.70 2 0 0 210.48 10.60 2 0 0 191.88 10.70 -3 0 0 0.00 0.10 3 0 0 0.00 0.10 3 0 0 -0.10 0.10 -3 0 0 0.10 0.10 -3 0 0 -0.20 0.10 -4 0 0 874.31 44.50 -4 0 0 827.22 44.70 -4 0 0 851.51 44.80 4 0 0 870.01 44.60 -5 0 0 -0.30 0.20 5 0 0 -0.10 0.20 -5 0 0 -0.20 0.10 5 0 0 0.00 0.10 -5 0 0 -0.20 0.30 5 0 0 -0.10 0.20 6 0 0 10.20 1.40 6 0 0 12.80 1.50 -6 0 0 12.10 1.50 -6 0 0 15.20 1.20 6 0 0 11.80 1.30 7 0 0 0.00 0.40 7 0 0 -0.10 0.30 7 0 0 0.40 0.30 -7 0 0 0.30 0.30 8 0 0 94.19 6.30 -8 0 0 101.39 6.10 8 0 0 93.59 6.10 8 0 0 91.59 6.50 9 0 0 -0.60 0.60 9 0 0 0.00 0.40 9 0 0 -0.10 0.50 10 0 0 50.19 5.00 10 0 0 61.39 4.50 -1 -1 0 0.10 0.10 -1 -1 0 0.30 0.10 1 1 0 0.30 0.10 1 1 0 0.30 0.10 2 -1 0 9682.13 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5 -7 -10 51.79 4.40 5 -7 -10 57.69 4.40 5 7 10 54.89 4.40 5 -7 -10 52.09 4.00 5 -7 -10 55.19 4.30 5 7 10 48.70 4.10 5 7 10 60.79 4.20 6 7 -10 46.90 4.10 -6 -7 -10 41.90 3.10 6 7 -10 42.10 3.50 6 7 -10 38.00 4.50 -6 7 10 41.50 3.70 6 -7 -10 45.60 4.00 6 7 10 35.50 3.50 6 -7 -10 45.50 3.90 6 7 10 44.00 3.70 6 -7 -10 44.30 3.30 6 -7 -10 42.10 3.70 6 7 10 43.10 3.40 7 7 -10 129.49 9.40 7 -7 10 143.69 8.00 -7 7 10 139.79 9.10 7 7 -10 144.39 8.90 -7 -7 -10 138.29 8.20 7 7 10 134.29 8.70 7 -7 -10 127.99 8.90 7 7 10 140.19 9.00 7 -7 -10 142.49 8.60 7 -7 -10 148.69 9.30 8 7 -10 12.30 2.40 -8 -7 -10 14.50 1.70 8 7 -10 10.80 2.10 8 -7 10 12.30 1.50 8 7 -10 17.90 2.20 8 7 10 13.20 2.00 8 -7 -10 16.20 2.40 8 7 10 15.00 2.10 8 -7 -10 13.40 1.90 8 7 10 16.60 2.40 9 7 -10 5.60 1.80 9 7 -10 6.00 1.50 9 7 -10 7.60 1.60 9 7 10 9.30 1.70 9 -7 -10 8.60 2.50 9 -7 -10 5.30 1.40 9 -7 -10 6.60 1.60 9 7 10 8.90 1.80 9 7 10 5.20 1.30 0 8 -10 2.10 0.60 0 8 -10 2.20 0.50 0 8 10 1.50 0.60 0 -8 -10 0.90 0.60 0 -8 10 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_olex2_submission_special_instructions 'No special instructions were received'