#============================================================================= data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 17 _journal_issue 3 _journal_year 2026 _journal_page_first 268 _journal_page_last 279 #============================================================================= data_mo_hakan_yahya_y2fp_0m_a _audit_creation_date 2026-08-09 _audit_creation_method ; Olex2 1.3-beta (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _shelxl_version_number 2013-4 loop_ _audit_author_name _audit_author_email _audit_author_address 'Arslan, H.' hakan.arslan@mersin.edu.tr ; Mersin University Faculty of Science, Department of Chemistry Ciftlikkoy Campus Mersin 33343 Turkey ; _audit_contact_author_address ; Department of Chemistry, Faculty of Science, Mersin University, Mersin, TR 33343, Turkey ; _audit_contact_author_email ; hakan.arslan@mersin.edu.tr ; _audit_contact_author_name ; Hakan Arslan ; _audit_contact_author_phone ; +90.532.7073122 ; _publ_contact_author_id_orcid ; https://orcid.org/0000-0003-0046-9442 ; _publ_contact_author_name ; Hakan Arslan ; _publ_contact_author_address ; Department of Chemistry, Faculty of Science, Mersin University, Mersin, TR 33343, Turkey ; _publ_contact_author_email ; hakan.arslan@mersin.edu.tr ; _publ_contact_author_fax ; +903243610047 ; _publ_contact_author_phone ; +905327073122 ; _publ_requested_journal ; European Journal of Chemistry ; _publ_section_title ; Crystal structure and supramolecular assembly of a hydrogen-bonded cocrystal of 2-fluoro-N-(pyrrolidine-1-carbonothioyl)benzamide and 1,3,5-triazinane-2,4,6-trithione ; _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 'C12 H13 F N2 O S, C3 H3 N3 S3' _chemical_formula_sum 'C15 H16 F N5 O S4' _chemical_formula_weight 429.57 _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' 'F' 'F' 0.0171 0.0103 '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 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.7315(3) _cell_length_b 10.3242(4) _cell_length_c 12.7277(5) _cell_angle_alpha 84.532(2) _cell_angle_beta 80.022(2) _cell_angle_gamma 70.547(2) _cell_volume 942.69(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9445 _cell_measurement_temperature 298.15 _cell_measurement_theta_max 26.73 _cell_measurement_theta_min 3.09 _shelx_estimated_absorpt_T_max 0.914 _shelx_estimated_absorpt_T_min 0.848 _exptl_absorpt_coefficient_mu 0.529 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.7018 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0712 before and 0.0604 after correction. The Ratio of minimum to maximum transmission is 0.9415. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.513 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 444 _exptl_crystal_size_max 0.322 _exptl_crystal_size_mid 0.185 _exptl_crystal_size_min 0.174 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0714 _diffrn_reflns_av_unetI/netI 0.0338 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 33250 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.021 _diffrn_reflns_theta_min 2.924 _diffrn_ambient_temperature 298.15 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker D8 VENTURE PHOTON 100 CMOS' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2694 _reflns_number_total 3705 _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 v8.37A (Bruker, 2015)' _computing_data_collection ? _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 1.3-beta (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3-beta (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2013/4 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _refine_diff_density_max 0.264 _refine_diff_density_min -0.327 _refine_diff_density_rms 0.052 _refine_ls_extinction_coef 0.0111(12) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 252 _refine_ls_number_reflns 3705 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0646 _refine_ls_R_factor_gt 0.0364 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.6002P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0748 _refine_ls_wR_factor_ref 0.0876 _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 Secondary CH2 refined with riding coordinates: C11(H11A,H11B), C9(H9A,H9B), C12(H12A,H12B), C10(H10A,H10B) 2.b Aromatic/amide H refined with riding coordinates: C7(H7), C6(H6), C4(H4), C5(H5) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _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 0.65391(8) 0.43103(7) 0.13773(5) 0.04116(18) Uani 1 1 d . . . . . F1 F 0.1000(3) 0.82802(16) 0.07355(11) 0.0669(5) Uani 1 1 d . . . . . O1 O 0.1125(2) 0.56005(16) 0.32126(12) 0.0407(4) Uani 1 1 d . . . . . N2 N 0.3419(2) 0.37926(18) 0.13743(14) 0.0298(4) Uani 1 1 d . . . . . N1 N 0.3098(3) 0.6012(2) 0.17807(17) 0.0361(5) Uani 1 1 d . . . . . H1 H 0.353(3) 0.656(3) 0.1551(19) 0.032(7) Uiso 1 1 d . . . . . C11 C 0.3024(3) 0.1775(2) 0.0902(2) 0.0426(6) Uani 1 1 d . . . . . H11A H 0.2586 0.1346 0.1558 0.051 Uiso 1 1 calc R U . . . H11B H 0.3499 0.1101 0.0353 0.051 Uiso 1 1 calc R U . . . C7 C -0.0599(4) 1.0176(2) 0.1780(2) 0.0418(6) Uani 1 1 d . . . . . H7 H -0.0794 1.0730 0.1162 0.050 Uiso 1 1 calc R U . . . C6 C -0.1249(4) 1.0725(2) 0.2763(2) 0.0466(7) Uani 1 1 d . . . . . H6 H -0.1878 1.1662 0.2820 0.056 Uiso 1 1 calc R U . . . C1 C 0.1614(3) 0.6414(2) 0.25682(17) 0.0301(5) Uani 1 1 d . . . . . C9 C 0.1445(3) 0.4106(2) 0.1283(2) 0.0399(6) Uani 1 1 d . . . . . H9A H 0.0940 0.5021 0.0968 0.048 Uiso 1 1 calc R U . . . H9B H 0.0716 0.4035 0.1974 0.048 Uiso 1 1 calc R U . . . C8 C 0.0348(3) 0.8795(2) 0.17197(18) 0.0350(5) Uani 1 1 d . . . . . C4 C -0.0059(3) 0.8507(2) 0.35895(19) 0.0420(6) Uani 1 1 d . . . . . H4 H 0.0089 0.7951 0.4209 0.050 Uiso 1 1 calc R U . . . C12 C 0.4488(3) 0.2372(2) 0.10672(19) 0.0343(5) Uani 1 1 d . . . . . H12A H 0.5171 0.1861 0.1629 0.041 Uiso 1 1 calc R U . . . H12B H 0.5354 0.2363 0.0416 0.041 Uiso 1 1 calc R U . . . C10 C 0.1492(3) 0.3012(3) 0.0556(2) 0.0438(6) Uani 1 1 d . . . . . H10A H 0.0317 0.2834 0.0665 0.053 Uiso 1 1 calc R U . . . H10B H 0.1787 0.3273 -0.0189 0.053 Uiso 1 1 calc R U . . . C3 C 0.0642(3) 0.7926(2) 0.26066(17) 0.0286(5) Uani 1 1 d . . . . . C5 C -0.0973(4) 0.9892(3) 0.3665(2) 0.0526(7) Uani 1 1 d . . . . . H5 H -0.1408 1.0268 0.4333 0.063 Uiso 1 1 calc R U . . . C2 C 0.4236(3) 0.4671(2) 0.15308(16) 0.0297(5) Uani 1 1 d . . . . . S2 S 0.35568(11) 0.15826(7) 0.38953(5) 0.0514(2) Uani 1 1 d . . . . . S4 S 0.22191(13) 0.62768(7) 0.56906(6) 0.0657(3) Uani 1 1 d . . . . . S3 S 0.48280(11) 0.15813(6) 0.78159(5) 0.0469(2) Uani 1 1 d . . . . . N5 N 0.3521(3) 0.38441(19) 0.66332(16) 0.0370(5) Uani 1 1 d . . . . . N3 N 0.2886(3) 0.38359(19) 0.49346(16) 0.0370(5) Uani 1 1 d . . . . . C15 C 0.2895(3) 0.4604(2) 0.57534(19) 0.0374(6) Uani 1 1 d . . . . . C13 C 0.3561(3) 0.2439(2) 0.49175(17) 0.0341(5) Uani 1 1 d . . . . . C14 C 0.4163(3) 0.2452(2) 0.67259(18) 0.0334(5) Uani 1 1 d . . . . . N4 N 0.4223(3) 0.1815(2) 0.58225(16) 0.0386(5) Uani 1 1 d . . . . . H5A H 0.346(3) 0.430(3) 0.716(2) 0.039(7) Uiso 1 1 d . . . . . H3 H 0.246(3) 0.425(3) 0.441(2) 0.040(7) Uiso 1 1 d . . . . . H4A H 0.465(4) 0.098(3) 0.585(2) 0.047(8) 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 S1 0.0289(3) 0.0391(4) 0.0535(4) -0.0135(3) -0.0045(3) -0.0059(3) F1 0.1001(14) 0.0478(9) 0.0301(8) -0.0027(7) -0.0111(8) 0.0068(9) O1 0.0549(11) 0.0272(9) 0.0338(9) 0.0028(7) -0.0007(8) -0.0093(8) N2 0.0254(10) 0.0253(10) 0.0344(10) -0.0021(8) -0.0058(8) -0.0015(8) N1 0.0345(12) 0.0214(11) 0.0472(12) 0.0001(9) 0.0017(10) -0.0064(9) C11 0.0439(15) 0.0317(14) 0.0522(15) -0.0074(11) -0.0106(12) -0.0090(12) C7 0.0489(16) 0.0288(13) 0.0441(14) 0.0077(11) -0.0141(12) -0.0065(12) C6 0.0516(16) 0.0222(13) 0.0604(17) -0.0068(12) -0.0138(14) -0.0002(11) C1 0.0318(12) 0.0277(12) 0.0289(11) -0.0020(9) -0.0079(10) -0.0052(10) C9 0.0262(12) 0.0341(14) 0.0555(15) -0.0059(11) -0.0086(11) -0.0024(11) C8 0.0401(14) 0.0314(13) 0.0296(12) -0.0036(10) -0.0068(10) -0.0050(11) C4 0.0490(16) 0.0329(14) 0.0320(12) 0.0001(10) -0.0047(11) 0.0015(12) C12 0.0338(13) 0.0253(12) 0.0381(13) -0.0047(10) -0.0057(10) -0.0011(10) C10 0.0375(14) 0.0424(15) 0.0527(16) -0.0058(12) -0.0135(12) -0.0103(12) C3 0.0263(12) 0.0253(11) 0.0318(12) -0.0018(9) -0.0050(9) -0.0047(9) C5 0.0639(19) 0.0400(15) 0.0403(15) -0.0117(12) -0.0053(13) 0.0026(13) C2 0.0318(13) 0.0274(12) 0.0257(11) -0.0002(9) -0.0036(9) -0.0044(10) S2 0.0846(6) 0.0302(3) 0.0330(3) -0.0055(3) -0.0156(3) -0.0057(3) S4 0.1077(7) 0.0219(3) 0.0654(5) -0.0025(3) -0.0408(5) -0.0041(4) S3 0.0705(5) 0.0327(4) 0.0414(4) 0.0060(3) -0.0250(3) -0.0158(3) N5 0.0496(13) 0.0238(11) 0.0353(11) -0.0048(9) -0.0132(10) -0.0045(9) N3 0.0527(14) 0.0230(10) 0.0313(11) 0.0016(8) -0.0137(10) -0.0042(9) C15 0.0454(15) 0.0268(12) 0.0388(13) -0.0021(10) -0.0108(11) -0.0076(11) C13 0.0428(14) 0.0246(12) 0.0303(12) -0.0012(9) -0.0042(10) -0.0056(10) C14 0.0376(13) 0.0269(12) 0.0356(12) -0.0015(9) -0.0073(10) -0.0091(10) N4 0.0579(14) 0.0198(11) 0.0361(11) -0.0006(9) -0.0138(10) -0.0069(10) _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 C2 1.673(2) . ? F1 C8 1.355(3) . ? O1 C1 1.222(3) . ? N2 C9 1.474(3) . ? N2 C12 1.476(3) . ? N2 C2 1.312(3) . ? N1 H1 0.76(2) . ? N1 C1 1.363(3) . ? N1 C2 1.402(3) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.509(3) . ? C11 C10 1.514(3) . ? C7 H7 0.9300 . ? C7 C6 1.367(4) . ? C7 C8 1.372(3) . ? C6 H6 0.9300 . ? C6 C5 1.370(4) . ? C1 C3 1.491(3) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.514(3) . ? C8 C3 1.375(3) . ? C4 H4 0.9300 . ? C4 C3 1.382(3) . ? C4 C5 1.372(3) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C5 H5 0.9300 . ? S2 C13 1.642(2) . ? S4 C15 1.628(2) . ? S3 C14 1.643(2) . ? N5 C15 1.368(3) . ? N5 C14 1.356(3) . ? N5 H5A 0.84(3) . ? N3 C15 1.371(3) . ? N3 C13 1.361(3) . ? N3 H3 0.82(2) . ? C13 N4 1.359(3) . ? C14 N4 1.365(3) . ? N4 H4A 0.81(3) . ? 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 N2 C12 110.61(17) . . ? C2 N2 C9 126.69(19) . . ? C2 N2 C12 121.84(18) . . ? C1 N1 H1 115.8(19) . . ? C1 N1 C2 128.2(2) . . ? C2 N1 H1 113.6(19) . . ? H11A C11 H11B 109.0 . . ? C12 C11 H11A 111.0 . . ? C12 C11 H11B 111.0 . . ? C12 C11 C10 103.64(19) . . ? C10 C11 H11A 111.0 . . ? C10 C11 H11B 111.0 . . ? C6 C7 H7 120.6 . . ? C6 C7 C8 118.8(2) . . ? C8 C7 H7 120.6 . . ? C7 C6 H6 120.1 . . ? C7 C6 C5 119.8(2) . . ? C5 C6 H6 120.1 . . ? O1 C1 N1 122.7(2) . . ? O1 C1 C3 122.0(2) . . ? N1 C1 C3 115.3(2) . . ? N2 C9 H9A 111.2 . . ? N2 C9 H9B 111.2 . . ? N2 C9 C10 102.73(18) . . ? H9A C9 H9B 109.1 . . ? C10 C9 H9A 111.2 . . ? C10 C9 H9B 111.2 . . ? F1 C8 C7 117.6(2) . . ? F1 C8 C3 119.4(2) . . ? C7 C8 C3 123.0(2) . . ? C3 C4 H4 119.5 . . ? C5 C4 H4 119.5 . . ? C5 C4 C3 120.9(2) . . ? N2 C12 C11 103.82(18) . . ? N2 C12 H12A 111.0 . . ? N2 C12 H12B 111.0 . . ? C11 C12 H12A 111.0 . . ? C11 C12 H12B 111.0 . . ? H12A C12 H12B 109.0 . . ? C11 C10 C9 102.51(19) . . ? C11 C10 H10A 111.3 . . ? C11 C10 H10B 111.3 . . ? C9 C10 H10A 111.3 . . ? C9 C10 H10B 111.3 . . ? H10A C10 H10B 109.2 . . ? C8 C3 C1 124.25(19) . . ? C8 C3 C4 116.9(2) . . ? C4 C3 C1 118.8(2) . . ? C6 C5 C4 120.6(2) . . ? C6 C5 H5 119.7 . . ? C4 C5 H5 119.7 . . ? N2 C2 S1 123.88(17) . . ? N2 C2 N1 117.4(2) . . ? N1 C2 S1 118.60(18) . . ? C15 N5 H5A 115.2(17) . . ? C14 N5 C15 125.7(2) . . ? C14 N5 H5A 119.1(17) . . ? C15 N3 H3 117.4(18) . . ? C13 N3 C15 125.3(2) . . ? C13 N3 H3 117.3(18) . . ? N5 C15 S4 122.62(17) . . ? N5 C15 N3 114.2(2) . . ? N3 C15 S4 123.15(18) . . ? N3 C13 S2 122.86(17) . . ? N4 C13 S2 122.93(17) . . ? N4 C13 N3 114.2(2) . . ? N5 C14 S3 124.00(17) . . ? N5 C14 N4 114.0(2) . . ? N4 C14 S3 121.95(17) . . ? C13 N4 C14 126.1(2) . . ? C13 N4 H4A 118.0(19) . . ? C14 N4 H4A 115.8(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 F1 C8 C3 C1 -1.5(4) . . . . ? F1 C8 C3 C4 -179.8(2) . . . . ? O1 C1 C3 C8 -142.8(2) . . . . ? O1 C1 C3 C4 35.4(3) . . . . ? N2 C9 C10 C11 36.2(2) . . . . ? N1 C1 C3 C8 38.4(3) . . . . ? N1 C1 C3 C4 -143.4(2) . . . . ? C7 C6 C5 C4 -0.5(4) . . . . ? C7 C8 C3 C1 178.0(2) . . . . ? C7 C8 C3 C4 -0.2(4) . . . . ? C6 C7 C8 F1 -179.1(2) . . . . ? C6 C7 C8 C3 1.3(4) . . . . ? C1 N1 C2 S1 -130.7(2) . . . . ? C1 N1 C2 N2 53.0(3) . . . . ? C9 N2 C12 C11 -6.2(2) . . . . ? C9 N2 C2 S1 -166.86(18) . . . . ? C9 N2 C2 N1 9.3(3) . . . . ? C8 C7 C6 C5 -0.9(4) . . . . ? C12 N2 C9 C10 -18.9(2) . . . . ? C12 N2 C2 S1 1.5(3) . . . . ? C12 N2 C2 N1 177.63(19) . . . . ? C12 C11 C10 C9 -40.8(3) . . . . ? C10 C11 C12 N2 29.0(2) . . . . ? C3 C4 C5 C6 1.7(4) . . . . ? C5 C4 C3 C1 -179.6(2) . . . . ? C5 C4 C3 C8 -1.3(4) . . . . ? C2 N2 C9 C10 150.5(2) . . . . ? C2 N2 C12 C11 -176.2(2) . . . . ? C2 N1 C1 O1 3.2(4) . . . . ? C2 N1 C1 C3 -178.0(2) . . . . ? S2 C13 N4 C14 -175.5(2) . . . . ? S3 C14 N4 C13 174.1(2) . . . . ? N5 C14 N4 C13 -6.2(4) . . . . ? N3 C13 N4 C14 3.9(4) . . . . ? C15 N5 C14 S3 -177.6(2) . . . . ? C15 N5 C14 N4 2.7(4) . . . . ? C15 N3 C13 S2 -178.3(2) . . . . ? C15 N3 C13 N4 2.2(4) . . . . ? C13 N3 C15 S4 175.0(2) . . . . ? C13 N3 C15 N5 -5.1(4) . . . . ? C14 N5 C15 S4 -177.6(2) . . . . ? C14 N5 C15 N3 2.4(4) . . . . ? _shelx_res_file ; TITL mo_HAKAN_YAHYA_Y2FP_0m_a.res in P-1 REM Old TITL mo_HAKAN_YAHYA_Y2FP_0m in P-1 REM SHELXT solution in P-1 REM R1 0.200, Rweak 0.018, Alpha 0.043, Orientation as input REM Formula found by SHELXT: C15 N5 O2 S4 CELL 0.71073 7.7315 10.3242 12.7277 84.532 80.022 70.547 ZERR 2 0.0003 0.0004 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H F N O S UNIT 30 32 2 10 2 8 L.S. 10 PLAN 2 SIZE 0.174 0.185 0.322 TEMP 25 CONF BOND $H LIST 4 MORE -1 fmap 2 acta REM REM REM WGHT 0.031500 0.600200 EXTI 0.011091 FVAR 0.64088 S1 6 0.653907 0.431035 0.137731 11.00000 0.02887 0.03906 = 0.05346 -0.01352 -0.00445 -0.00594 F1 3 0.100047 0.828025 0.073546 11.00000 0.10014 0.04776 = 0.03011 -0.00266 -0.01108 0.00679 O1 5 0.112487 0.560055 0.321263 11.00000 0.05494 0.02717 = 0.03380 0.00284 -0.00069 -0.00928 N2 4 0.341910 0.379256 0.137428 11.00000 0.02542 0.02526 = 0.03444 -0.00213 -0.00583 -0.00147 N1 4 0.309786 0.601164 0.178067 11.00000 0.03452 0.02141 = 0.04719 0.00009 0.00173 -0.00643 H1 2 0.353314 0.656325 0.155106 11.00000 0.03154 C11 1 0.302369 0.177542 0.090156 11.00000 0.04388 0.03172 = 0.05217 -0.00741 -0.01059 -0.00904 AFIX 23 H11A 2 0.258566 0.134584 0.155805 11.00000 -1.20000 H11B 2 0.349921 0.110088 0.035295 11.00000 -1.20000 AFIX 0 C7 1 -0.059870 1.017629 0.177952 11.00000 0.04886 0.02882 = 0.04409 0.00768 -0.01406 -0.00655 AFIX 43 H7 2 -0.079391 1.072955 0.116201 11.00000 -1.20000 AFIX 0 C6 1 -0.124929 1.072489 0.276294 11.00000 0.05158 0.02215 = 0.06039 -0.00681 -0.01380 -0.00023 AFIX 43 H6 2 -0.187831 1.166160 0.282000 11.00000 -1.20000 AFIX 0 C1 1 0.161379 0.641406 0.256818 11.00000 0.03179 0.02774 = 0.02887 -0.00195 -0.00794 -0.00516 C9 1 0.144523 0.410637 0.128272 11.00000 0.02617 0.03412 = 0.05553 -0.00591 -0.00861 -0.00242 AFIX 23 H9A 2 0.094037 0.502062 0.096755 11.00000 -1.20000 H9B 2 0.071589 0.403490 0.197397 11.00000 -1.20000 AFIX 0 C8 1 0.034763 0.879456 0.171974 11.00000 0.04007 0.03140 = 0.02960 -0.00365 -0.00676 -0.00499 C4 1 -0.005934 0.850652 0.358948 11.00000 0.04898 0.03288 = 0.03202 0.00014 -0.00468 0.00148 AFIX 43 H4 2 0.008940 0.795064 0.420866 11.00000 -1.20000 AFIX 0 C12 1 0.448830 0.237157 0.106721 11.00000 0.03379 0.02533 = 0.03814 -0.00472 -0.00568 -0.00107 AFIX 23 H12A 2 0.517063 0.186144 0.162904 11.00000 -1.20000 H12B 2 0.535388 0.236316 0.041561 11.00000 -1.20000 AFIX 0 C10 1 0.149246 0.301167 0.055624 11.00000 0.03749 0.04243 = 0.05275 -0.00577 -0.01351 -0.01028 AFIX 23 H10A 2 0.031701 0.283441 0.066529 11.00000 -1.20000 H10B 2 0.178727 0.327333 -0.018856 11.00000 -1.20000 AFIX 0 C3 1 0.064242 0.792618 0.260661 11.00000 0.02626 0.02526 = 0.03178 -0.00178 -0.00502 -0.00471 C5 1 -0.097265 0.989171 0.366453 11.00000 0.06393 0.03996 = 0.04029 -0.01170 -0.00531 0.00259 AFIX 43 H5 2 -0.140752 1.026808 0.433306 11.00000 -1.20000 AFIX 0 C2 1 0.423560 0.467100 0.153081 11.00000 0.03183 0.02736 = 0.02570 -0.00021 -0.00357 -0.00443 S2 6 0.355679 0.158261 0.389533 11.00000 0.08463 0.03022 = 0.03299 -0.00552 -0.01562 -0.00571 S4 6 0.221912 0.627679 0.569064 11.00000 0.10767 0.02195 = 0.06542 -0.00254 -0.04080 -0.00415 S3 6 0.482799 0.158129 0.781594 11.00000 0.07050 0.03275 = 0.04138 0.00605 -0.02502 -0.01579 N5 4 0.352147 0.384408 0.663324 11.00000 0.04964 0.02378 = 0.03525 -0.00484 -0.01316 -0.00449 N3 4 0.288634 0.383588 0.493462 11.00000 0.05270 0.02300 = 0.03135 0.00160 -0.01368 -0.00424 C15 1 0.289525 0.460406 0.575336 11.00000 0.04538 0.02676 = 0.03883 -0.00208 -0.01075 -0.00759 C13 1 0.356063 0.243915 0.491752 11.00000 0.04281 0.02464 = 0.03026 -0.00122 -0.00418 -0.00562 C14 1 0.416270 0.245200 0.672593 11.00000 0.03755 0.02694 = 0.03555 -0.00154 -0.00734 -0.00908 N4 4 0.422264 0.181494 0.582251 11.00000 0.05792 0.01982 = 0.03610 -0.00064 -0.01380 -0.00693 H5A 2 0.346267 0.430412 0.715842 11.00000 0.03889 H3 2 0.246447 0.425128 0.440619 11.00000 0.04002 H4A 2 0.465066 0.098425 0.584935 11.00000 0.04662 HKLF 4 REM mo_HAKAN_YAHYA_Y2FP_0m_a.res in P-1 REM R1 = 0.0364 for 2694 Fo > 4sig(Fo) and 0.0646 for all 3705 data REM 252 parameters refined using 0 restraints END WGHT 0.0315 0.6002 REM Highest difference peak 0.264, deepest hole -0.327, 1-sigma level 0.052 Q1 1 0.1027 0.7228 0.2542 11.00000 0.05 0.26 Q2 1 0.2164 0.5795 0.4784 11.00000 0.05 0.23 ; _shelx_res_checksum 49630 _shelx_hkl_file ; -2 0 0 -0.80 1.90 -2 0 0 -0.30 1.70 -2 0 0 -0.50 1.60 -2 0 0 -0.80 2.10 -2 0 0 -1.70 2.00 -2 0 0 -1.50 0.90 2 0 0 0.50 2.00 2 0 0 0.30 2.00 2 0 0 0.10 1.80 2 0 0 -2.30 1.70 2 0 0 -2.90 2.00 2 0 0 -0.40 0.90 2 0 0 -0.30 2.20 -3 0 0 418.36 15.30 -3 0 0 390.16 15.10 -3 0 0 413.36 16.40 -3 0 0 392.46 11.80 -3 0 0 427.16 16.10 -3 0 0 384.76 11.30 3 0 0 424.46 11.90 3 0 0 403.56 14.70 3 0 0 410.86 16.60 3 0 0 421.96 11.60 3 0 0 409.36 15.30 3 0 0 379.96 14.90 3 0 0 394.56 15.20 -4 0 0 477.95 19.00 -4 0 0 481.85 20.60 -4 0 0 501.65 20.20 -4 0 0 474.15 14.80 -4 0 0 496.95 19.50 -4 0 0 488.35 14.30 4 0 0 501.45 19.40 4 0 0 494.05 20.70 4 0 0 493.45 18.60 4 0 0 504.35 19.60 4 0 0 480.75 19.70 4 0 0 495.15 14.40 -5 0 0 137.39 11.90 -5 0 0 134.19 12.40 -5 0 0 147.09 7.80 -5 0 0 128.29 8.10 -5 0 0 145.89 12.10 -5 0 0 135.39 13.20 5 0 0 125.59 12.60 5 0 0 130.19 11.30 5 0 0 138.29 7.50 5 0 0 143.59 14.00 5 0 0 145.19 13.00 5 0 0 131.09 12.20 -6 0 0 133.29 14.60 -6 0 0 143.49 15.30 -6 0 0 106.69 13.60 -6 0 0 137.69 9.20 -6 0 0 138.59 9.10 6 0 0 132.69 8.30 6 0 0 139.49 14.30 6 0 0 149.39 17.70 6 0 0 134.39 15.40 6 0 0 112.69 13.10 -7 0 0 -7.00 10.10 -7 0 0 13.90 5.40 -7 0 0 15.20 10.50 -7 0 0 -0.60 9.50 -7 0 0 18.40 5.10 7 0 0 9.90 10.30 7 0 0 23.40 9.90 7 0 0 11.70 5.20 7 0 0 27.80 12.10 -8 0 0 -0.70 5.60 -8 0 0 -5.70 11.10 -8 0 0 12.90 14.40 -8 0 0 -1.60 5.70 -8 0 0 0.30 11.90 8 0 0 20.70 13.80 8 0 0 4.60 5.70 8 0 0 -5.60 13.10 8 0 0 -16.40 12.00 8 0 0 4.80 14.10 8 -1 0 -4.00 13.50 8 -1 0 -1.90 15.20 8 -1 0 -16.30 11.90 8 -1 0 5.70 14.00 -8 1 0 -27.50 12.30 -8 1 0 0.70 6.10 -8 1 0 -0.40 6.10 7 -1 0 -11.20 10.70 7 -1 0 -5.50 12.00 7 -1 0 2.30 9.60 -7 1 0 -8.10 4.30 -7 1 0 14.20 11.30 -7 1 0 2.40 5.00 6 -1 0 140.39 14.20 6 -1 0 121.79 16.10 6 -1 0 98.19 8.60 6 -1 0 126.79 15.40 6 -1 0 140.69 17.40 -6 1 0 114.59 15.70 -6 1 0 131.59 16.00 -6 1 0 120.49 9.20 -6 1 0 121.09 9.30 5 -1 0 7.80 5.40 5 -1 0 0.40 5.70 5 -1 0 8.30 2.60 5 -1 0 7.80 6.40 5 -1 0 14.80 6.60 5 -1 0 10.50 6.80 -5 1 0 15.20 6.10 -5 1 0 5.20 5.30 -5 1 0 8.90 6.00 -5 1 0 7.40 3.10 -5 1 0 7.10 3.90 4 -1 0 9.60 2.40 4 -1 0 3.40 4.70 4 -1 0 8.10 4.80 4 -1 0 9.90 4.30 4 -1 0 14.70 5.30 4 -1 0 11.70 4.90 4 -1 0 8.20 0.90 -4 1 0 6.00 3.10 -4 1 0 10.70 4.30 -4 1 0 8.20 4.50 -4 1 0 7.60 4.90 -4 1 0 6.70 5.30 -4 1 0 9.60 2.50 3 -1 0 1.40 3.40 3 -1 0 5.90 3.40 3 -1 0 2.30 3.80 3 -1 0 -2.60 2.40 3 -1 0 -0.50 1.30 3 -1 0 -3.40 2.80 -3 1 0 0.50 1.50 -3 1 0 -0.40 2.20 -3 1 0 1.10 3.20 -3 1 0 -6.00 3.10 -3 1 0 -0.90 3.40 -3 1 0 0.90 2.50 2 -1 0 14.30 3.40 2 -1 0 14.10 3.40 2 -1 0 11.80 3.30 2 -1 0 14.20 2.90 2 -1 0 14.30 1.90 2 -1 0 13.60 3.50 -2 1 0 18.40 2.40 -2 1 0 18.70 2.30 -2 1 0 16.50 2.90 -2 1 0 16.60 3.80 -2 1 0 14.40 3.30 -2 1 0 10.90 3.10 1 -1 0 1172.68 28.70 1 -1 0 1201.48 26.80 1 -1 0 1222.78 28.20 1 -1 0 1172.08 25.60 1 -1 0 1236.88 28.30 -1 1 0 1233.38 28.30 -1 1 0 1178.48 26.70 -1 1 0 1220.08 28.90 -1 1 0 1174.68 25.60 -1 1 0 1206.38 28.20 1 1 0 0.70 1.60 1 1 0 0.70 1.40 -2 -1 0 9999.00 200.88 -2 -1 0 9664.53 199.48 -2 -1 0 9971.80 199.68 2 1 0 9619.54 200.48 2 1 0 9929.51 199.68 -3 -1 0 544.75 18.10 -3 -1 0 563.34 14.40 -3 -1 0 560.24 17.90 -3 -1 0 564.24 19.40 -3 -1 0 555.94 18.10 -3 -1 0 548.25 14.50 3 1 0 567.44 18.40 3 1 0 567.74 14.60 3 1 0 552.74 14.30 3 1 0 557.14 19.30 3 1 0 570.84 18.30 -4 -1 0 415.66 18.10 -4 -1 0 420.46 17.30 -4 -1 0 401.16 16.80 -4 -1 0 399.66 12.70 -4 -1 0 401.76 16.70 -4 -1 0 418.46 12.60 4 1 0 429.06 12.90 4 1 0 407.76 16.90 4 1 0 401.86 18.00 4 1 0 436.06 12.60 4 1 0 410.56 16.70 4 1 0 426.86 17.40 -5 -1 0 5.90 5.10 -5 -1 0 16.40 3.30 -5 -1 0 8.90 3.20 -5 -1 0 11.80 5.10 -5 -1 0 7.30 5.50 -5 -1 0 8.20 4.50 5 1 0 9.70 5.30 5 1 0 7.30 6.60 5 1 0 5.50 4.30 5 1 0 11.00 5.50 5 1 0 9.80 5.00 5 1 0 12.30 2.60 -6 -1 0 2.70 3.20 -6 -1 0 -12.00 6.80 -6 -1 0 2.80 6.30 -6 -1 0 -8.50 6.10 -6 -1 0 3.10 3.90 -6 -1 0 -4.80 5.60 6 1 0 1.80 6.50 6 1 0 0.90 2.90 6 1 0 -1.50 5.80 6 1 0 7.10 8.00 6 1 0 -3.00 5.40 -7 -1 0 7.70 10.00 -7 -1 0 -10.40 9.40 -7 -1 0 4.00 4.10 -7 -1 0 5.70 4.30 7 1 0 1.20 9.50 7 1 0 -6.80 8.20 7 1 0 13.20 11.40 7 1 0 -13.50 8.30 -8 -1 0 10.60 13.80 -8 -1 0 4.30 5.40 -8 -1 0 -3.70 5.10 8 1 0 25.10 14.00 8 1 0 -9.80 10.80 8 1 0 -5.40 4.20 8 1 0 2.40 11.60 8 1 0 -5.40 11.30 -9 -1 0 22.20 15.00 -9 -1 0 19.60 8.00 -9 -1 0 35.10 16.30 -9 -1 0 0.20 6.90 -9 -1 0 2.00 19.10 9 1 0 1.10 13.70 9 1 0 5.00 6.90 9 1 0 45.90 16.90 9 1 0 -12.00 14.70 8 -2 0 4.20 16.60 8 -2 0 16.40 7.80 8 -2 0 19.30 15.70 8 -2 0 -1.10 12.90 8 -2 0 18.20 21.10 -8 2 0 1.80 14.00 -8 2 0 30.50 18.70 -8 2 0 16.50 8.00 -8 2 0 30.40 7.90 7 -2 0 4.10 11.80 7 -2 0 7.60 9.30 7 -2 0 -11.60 12.60 -7 2 0 22.60 12.60 -7 2 0 3.90 5.60 -7 2 0 -7.00 4.90 -7 2 0 20.00 11.30 -7 2 0 21.60 10.60 6 -2 0 3.50 10.60 6 -2 0 4.50 7.30 6 -2 0 1.20 6.50 6 -2 0 17.70 8.60 6 -2 0 -16.10 8.70 6 -2 0 0.40 3.90 -6 2 0 13.20 9.90 -6 2 0 -2.20 4.20 5 -2 0 87.99 13.80 5 -2 0 51.59 9.70 5 -2 0 76.99 11.50 5 -2 0 69.99 6.50 5 -2 0 61.59 8.80 5 -2 0 75.29 11.60 5 -2 0 71.59 2.90 -5 2 0 95.29 13.00 -5 2 0 51.79 8.80 -5 2 0 72.49 7.10 -5 2 0 79.39 7.50 -5 2 0 68.29 10.60 4 -2 0 172.88 13.60 4 -2 0 159.78 7.90 4 -2 0 160.58 12.70 4 -2 0 155.58 12.50 4 -2 0 172.18 11.20 4 -2 0 169.18 13.90 -4 2 0 170.28 12.60 -4 2 0 157.78 12.70 -4 2 0 145.99 13.10 -4 2 0 157.68 8.00 3 -2 0 3.80 3.90 3 -2 0 -5.20 3.80 3 -2 0 -3.00 2.60 3 -2 0 -0.30 3.70 3 -2 0 0.10 3.30 3 -2 0 -0.10 1.50 -3 2 0 -3.40 2.30 -3 2 0 -5.70 2.50 -3 2 0 4.40 4.00 -3 2 0 1.80 3.90 -3 2 0 -0.10 1.90 -3 2 0 0.40 1.60 2 -2 0 1689.83 41.20 2 -2 0 1617.34 42.00 2 -2 0 1596.04 40.80 2 -2 0 1635.44 36.00 2 -2 0 1648.04 41.10 2 -2 0 1641.84 38.30 -2 2 0 1593.34 40.70 -2 2 0 1686.03 42.50 -2 2 0 1628.84 40.90 -2 2 0 1598.04 36.00 -2 2 0 1601.44 38.00 1 -2 0 1692.73 39.50 1 -2 0 1618.04 39.10 1 -2 0 1691.33 36.90 1 -2 0 1645.84 35.50 1 -2 0 1667.13 40.00 -1 2 0 1696.43 40.10 -1 2 0 1670.93 39.40 -1 2 0 1628.74 35.50 -1 2 0 1623.84 39.20 -1 2 0 1635.94 36.90 0 -2 0 80.49 5.10 0 -2 0 84.29 5.40 0 -2 0 81.49 4.80 0 -2 0 83.89 3.50 0 2 0 81.59 5.00 0 2 0 85.19 5.40 0 2 0 83.49 3.50 0 2 0 86.49 5.20 -1 -2 0 3.40 2.00 -1 -2 0 0.90 0.40 -1 -2 0 -0.40 1.70 1 2 0 -0.10 2.00 1 2 0 -1.20 1.60 1 2 0 0.60 0.40 1 2 0 1.40 1.50 1 2 0 0.00 0.80 1 2 0 1.10 0.80 -2 -2 0 211.98 9.10 -2 -2 0 222.38 9.40 -2 -2 0 208.88 6.60 -2 -2 0 221.38 6.70 -2 -2 0 207.48 9.60 2 2 0 229.98 9.70 2 2 0 215.38 9.30 2 2 0 212.88 6.60 2 2 0 213.58 9.20 -3 -2 0 218.08 10.70 -3 -2 0 239.88 9.80 -3 -2 0 243.78 7.90 -3 -2 0 226.98 7.80 -3 -2 0 233.28 12.00 -3 -2 0 246.88 11.30 3 2 0 226.58 7.70 3 2 0 235.18 11.10 3 2 0 230.28 10.90 3 2 0 247.58 7.90 3 2 0 249.08 12.30 -4 -2 0 1.50 2.30 -4 -2 0 1.50 1.70 -4 -2 0 -2.40 2.90 -4 -2 0 1.20 3.70 -4 -2 0 1.40 3.00 -4 -2 0 0.20 0.90 -4 -2 0 2.30 3.40 4 2 0 1.10 2.40 4 2 0 2.50 3.80 4 2 0 1.90 1.70 4 2 0 5.60 5.20 4 2 0 1.90 3.60 -5 -2 0 0.00 5.50 -5 -2 0 12.10 4.50 -5 -2 0 12.90 3.10 -5 -2 0 13.40 3.90 -5 -2 0 14.20 5.80 -5 -2 0 9.30 5.20 5 2 0 9.20 2.40 5 2 0 9.60 5.00 5 2 0 13.20 5.10 5 2 0 11.60 5.20 5 2 0 4.90 5.10 5 2 0 8.40 4.00 -6 -2 0 -10.10 5.00 -6 -2 0 3.30 5.50 -6 -2 0 6.10 5.90 -6 -2 0 5.70 4.10 -6 -2 0 3.00 6.70 -6 -2 0 0.80 2.90 6 2 0 1.00 2.70 6 2 0 4.80 7.70 6 2 0 -7.70 6.10 6 2 0 7.40 6.10 6 2 0 -0.10 6.20 -7 -2 0 33.70 9.70 -7 -2 0 19.60 4.50 -7 -2 0 -6.80 13.50 -7 -2 0 23.40 5.60 -7 -2 0 25.50 11.30 -7 -2 0 14.20 7.70 7 2 0 24.60 7.70 7 2 0 9.70 8.60 7 2 0 32.60 10.00 7 2 0 11.10 4.50 7 2 0 27.50 10.90 -8 -2 0 58.49 8.50 -8 -2 0 47.70 14.20 -8 -2 0 23.90 11.60 -8 -2 0 47.30 7.00 8 2 0 74.29 13.80 8 2 0 44.20 7.10 8 2 0 31.30 13.10 8 2 0 49.50 13.50 8 2 0 43.10 15.50 -9 -2 0 8.80 6.80 -9 -2 0 -17.00 13.90 -9 -2 0 8.70 16.50 -9 -2 0 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12.80 -8 -3 0 24.20 6.40 8 3 0 19.00 11.40 8 3 0 18.20 6.00 8 3 0 27.50 10.20 8 3 0 15.10 12.00 8 3 0 31.90 10.80 -9 -3 0 4.30 20.90 -9 -3 0 -13.40 15.60 -9 -3 0 -9.10 13.50 -9 -3 0 -14.70 6.40 -9 -3 0 5.80 6.40 9 3 0 2.20 15.30 9 3 0 8.20 18.30 9 3 0 18.90 14.10 9 3 0 19.60 15.50 9 3 0 -12.00 6.70 7 -4 0 -25.60 15.50 7 -4 0 3.90 11.50 7 -4 0 -5.50 15.30 7 -4 0 -25.80 16.20 7 -4 0 11.10 17.80 -7 4 0 32.30 15.70 -7 4 0 6.30 6.90 -7 4 0 5.60 13.60 -7 4 0 -0.50 7.10 -7 4 0 -1.60 16.90 6 -4 0 92.79 13.90 6 -4 0 48.30 4.70 6 -4 0 68.89 16.60 6 -4 0 43.50 14.70 6 -4 0 42.90 14.30 6 -4 0 7.30 14.10 -6 4 0 50.29 8.90 -6 4 0 56.79 14.80 -6 4 0 52.39 7.50 -6 4 0 34.30 12.40 5 -4 0 27.20 9.50 5 -4 0 14.50 10.00 5 -4 0 10.20 6.30 5 -4 0 6.50 11.60 5 -4 0 16.90 3.50 -5 4 0 12.30 4.50 -5 4 0 14.00 10.00 -5 4 0 18.50 5.20 4 -4 0 25.60 8.40 4 -4 0 32.60 6.00 4 -4 0 17.50 8.10 4 -4 0 28.50 8.70 4 -4 0 43.20 9.00 4 -4 0 25.70 4.20 -4 4 0 26.10 9.20 -4 4 0 28.10 5.90 -4 4 0 33.20 6.10 -4 4 0 17.90 7.20 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16.20 -4 5 0 311.57 21.90 -4 5 0 280.57 13.20 3 -5 0 0.00 7.20 3 -5 0 -1.60 6.70 3 -5 0 6.60 4.50 3 -5 0 7.40 5.80 3 -5 0 5.20 2.90 3 -5 0 -0.70 6.30 -3 5 0 -1.80 5.60 -3 5 0 1.10 4.00 -3 5 0 8.30 7.30 -3 5 0 3.90 3.10 -3 5 0 -1.10 6.30 2 -5 0 53.79 6.90 2 -5 0 44.80 8.20 2 -5 0 45.10 8.50 2 -5 0 46.80 5.10 2 -5 0 55.59 8.50 -2 5 0 58.09 7.10 -2 5 0 51.29 8.30 -2 5 0 43.70 8.20 -2 5 0 46.80 5.30 -2 5 0 49.20 8.50 1 -5 0 180.68 12.80 1 -5 0 181.68 12.20 1 -5 0 174.58 13.10 1 -5 0 170.18 7.80 -1 5 0 172.88 8.10 -1 5 0 180.18 10.00 -1 5 0 175.68 13.00 -1 5 0 162.28 12.20 -1 5 0 170.68 11.60 0 -5 0 2587.04 64.19 0 -5 0 2568.54 62.39 0 -5 0 2661.53 64.39 0 -5 0 2618.24 56.99 0 5 0 2577.04 60.39 0 5 0 2701.23 64.89 0 5 0 2555.74 56.79 0 5 0 2578.64 64.09 0 5 0 2574.44 62.39 -1 -5 0 3.80 4.10 -1 -5 0 9.10 3.50 -1 -5 0 9.70 2.20 -1 -5 0 14.50 4.70 1 5 0 5.60 4.00 1 5 0 8.70 4.40 1 5 0 8.90 3.50 1 5 0 8.40 2.20 -2 -5 0 751.12 25.40 -2 -5 0 762.42 25.00 -2 -5 0 741.43 16.20 -2 -5 0 791.22 25.90 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20.70 4 3 -7 268.37 12.00 4 3 -7 256.17 11.90 4 3 -7 216.78 19.30 -4 -3 7 266.27 12.50 -4 -3 7 272.67 19.30 -4 -3 7 250.17 11.50 -4 -3 7 275.67 18.00 -4 -3 7 231.48 28.80 3 3 -7 180.78 15.00 3 3 -7 200.98 15.30 3 3 -7 209.98 17.20 3 3 -7 205.98 9.60 3 3 -7 182.58 9.90 -3 -3 7 187.28 14.90 -3 -3 7 203.48 9.90 -3 -3 7 199.48 15.20 -3 -3 7 194.98 9.50 -3 -3 7 217.68 14.30 2 3 -7 6.00 5.60 2 3 -7 4.10 5.10 2 3 -7 0.50 2.40 2 3 -7 2.50 5.30 -2 -3 7 1.40 5.10 -2 -3 7 3.70 2.40 -2 -3 7 -2.60 4.40 -2 -3 7 3.80 5.00 -2 -3 7 -3.30 3.90 1 3 -7 20.80 5.50 1 3 -7 13.80 5.50 1 3 -7 8.60 3.70 1 3 -7 11.20 4.10 -1 -3 7 13.40 2.70 -1 -3 7 18.60 4.00 -1 -3 7 9.70 5.30 -1 -3 7 19.10 4.70 -1 -3 7 12.30 5.10 0 3 -7 0.70 3.60 0 3 -7 3.70 1.80 0 3 -7 -1.70 3.60 0 3 -7 1.00 1.20 0 3 -7 -0.60 2.50 0 3 -7 -0.10 3.60 0 3 -7 3.20 2.00 0 -3 7 2.50 4.30 0 -3 7 -3.80 3.80 0 -3 7 3.10 4.30 0 -3 7 3.10 4.00 -1 3 -7 306.07 14.40 -1 3 -7 324.77 11.20 -1 3 -7 321.77 14.50 -1 3 -7 321.37 10.40 -1 3 -7 322.97 10.50 -1 3 -7 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20.70 9.70 -4 -4 -15 23.90 8.20 4 4 15 -10.10 14.90 4 4 15 44.20 16.40 4 4 15 17.30 6.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 19972 _olex2_submission_special_instructions 'No special instructions were received'