data_global _audit_creation_method 'APEX4 v2021.4-0' _publ_requested_journal ? _publ_contact_author_name ? _publ_contact_author_address ; ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? loop_ _publ_author_name _publ_author_address 'Pokkuluri, Phani Raj' ; 179 Chemistry Building Department of Chemistry & BIochemistry Auburn University Auburn, AL 36849 USA ; 'Karimov, Rashad' ; 179 Chemistry Building Department of Chemistry & BIochemistry Auburn University Auburn, AL 36849 USA ; 'Ortiz, Kacey' ; 179 Chemistry Building Department of Chemistry & BIochemistry Auburn University Auburn, AL 36849 USA ; _publ_section_title ; ; _publ_section_abstract ; ; _publ_section_references ; Bruker (2018). APEX3. Bruker AXS Inc., Madison, WI, USA. Bruker (2018). BIS. Bruker AXS Inc., Madison, WI, USA. Bruker (2016). SAINT. Bruker AXS Inc., Madison, WI, USA. H\"ubschle, C. B., Shedrick, G. M. & Dittrich, B. (2011). "ShelXle: a Qt graphical user interface for SHELXL", J. Appl. Cryst. 44, 1281--1284. Kratzert D., Holstein, J. J., Krossing, I. (2015). "DSR: enhanced modelling and refinement of disordered structures with SHELXL" J. Appl. Cryst. 48, 933--938. Krause, L., Herbst--Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). "Comparison of silver and molybdenum microfocus X--ray sources for single--crystal structure determination", J. Appl.Cryst. 48, 3--10. Momma, K., Izumi, F. (2011) "VESTA 3 for three--dimensional visualization of crystal, volumetric and morphology data," J. Appl. Crystallogr., 44, 1272--1276 (2011). Sheldrick, G. M. (2015). "SHELXT--Integrated space--group and crystal--structure determination", Acta Cryst. A71, 3--8. Sheldrick, G. M. (2015) "Crystal structure refinement with SHELXL", Acta Cryst., C71, 3--8 Spek, A. L. (2009). "Structure validation in chemical crystallography", Acta Cryst. D65, 148--155. Wilson, A. J. C. (Ed). (1992) International Tables for Crystallography, Volume C. Kluwer Academic Publishers, Dordrecht: Tables 6.1.1.4 (pp. 500--502), 4.2.6.8 (pp. 219--222) and 4.2.4.2 (pp. 193--199). ; _publ_section_comment ; ; data_KarimovKO042622 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C15 H12 F2 N2' _chemical_formula_iupac ? _chemical_formula_weight 258.27 _chemical_absolute_configuration ad _chemical_melting_point ? _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' 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 5.3491(2) _cell_length_b 10.4486(4) _cell_length_c 21.5259(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1203.10(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9976 _cell_measurement_theta_min 4.1075 _cell_measurement_theta_max 74.3726 _cell_measurement_temperature 100.(2) _exptl_crystal_description plate _exptl_crystal_colour ? _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.040 _exptl_crystal_density_diffrn 1.426 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 536 _exptl_absorpt_coefficient_mu 0.897 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_process_details ; Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). "Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination" J. Appl. Cryst. 48, 3-10. ; _exptl_absorpt_correction_T_min 0.82 _exptl_absorpt_correction_T_max 0.96 _exptl_special_details ; ; _diffrn_ambient_temperature 100.(2) _diffrn_source 'microfocus sealed tube' _diffrn_source_type 'Incoatec I\mS DIAMOND' _diffrn_source_power 0.06 _diffrn_source_current 1.2 _diffrn_source_voltage 50 _diffrn_radiation_probe ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_monochromator 'multilayer mirror' _diffrn_measurement_device '\k--geometry diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 7.3910 _diffrn_reflns_number 11770 _diffrn_reflns_av_R_equivalents 0.0278 _diffrn_reflns_av_unetI/netI 0.0204 _diffrn_reflns_theta_min 4.11 _diffrn_reflns_theta_max 74.36 _diffrn_reflns_theta_full 67.68 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measured_fraction_theta_full 0.993 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 25 _refine_special_details ; ; _reflns_number_total 2413 _reflns_number_gt 2373 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.670 _reflns_Friedel_fraction_max 0.972 _reflns_Friedel_fraction_full 0.997 _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0240 _refine_ls_R_factor_gt 0.0237 _refine_ls_wR_factor_gt 0.0640 _refine_ls_wR_factor_ref 0.0645 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _refine_ls_number_reflns 2413 _refine_ls_number_parameters 173 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.1976P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary ? _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.168 _refine_diff_density_min -0.129 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ; Flack x determined using 948 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.03(2) 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' F F 0.0727 0.0534 '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' _computing_data_collection 'Bruker Instrument Service, BIS, v6.2.6 (Bruker AXS Inc., 2017)' _computing_cell_refinement 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_data_reduction 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 1242)' _computing_publication_material 'APEX3 v2018.1-0 (Bruker AXS Inc., 2017)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group F F1 1.13413(18) 0.87324(9) 0.24506(4) 0.0345(2) Uani d . . . 1 . . F F2 1.16418(19) 1.01930(9) 0.34835(5) 0.0388(3) Uani d . . . 1 . . N N1 0.4112(2) 0.66099(11) 0.32699(5) 0.0192(3) Uani d . . . 1 . . N N2 0.4515(3) 0.80655(12) 0.43479(5) 0.0217(3) Uani d . . . 1 . . C C1 0.9683(3) 0.85381(15) 0.29167(7) 0.0250(3) Uani d . . . 1 . . C C2 0.9839(3) 0.92801(14) 0.34439(8) 0.0271(3) Uani d . . . 1 . . C C3 0.8161(3) 0.91044(13) 0.39221(7) 0.0248(3) Uani d . . . 1 . . H H3 0.827766 0.961004 0.428771 0.030000 Uiso calc U . R 1 . . C C4 0.6290(3) 0.81815(13) 0.38673(6) 0.0203(3) Uani d . . . 1 . . C C5 0.6108(3) 0.74351(13) 0.33204(6) 0.0184(3) Uani d . . . 1 . . C C6 0.7859(3) 0.76186(14) 0.28450(6) 0.0221(3) Uani d . . . 1 . . H H6 0.779027 0.711543 0.247784 0.027000 Uiso calc U . R 1 . . C C7 0.3059(3) 0.70915(14) 0.43294(6) 0.0216(3) Uani d . . . 1 . . H H7 0.181617 0.702379 0.464289 0.026000 Uiso calc U . R 1 . . C C8 0.3171(3) 0.60424(14) 0.38463(6) 0.0199(3) Uani d . . . 1 . . H H8 0.142580 0.573873 0.376873 0.024000 Uiso calc U . R 1 . . C C9 0.3707(3) 0.58861(14) 0.27042(6) 0.0237(3) Uani d . . . 1 . . H H9A 0.384977 0.645763 0.234493 0.036000 Uiso calc U . R 1 . . H H9B 0.203408 0.550449 0.271247 0.036000 Uiso calc U . R 1 . . H H9C 0.496448 0.520692 0.267268 0.036000 Uiso calc U . R 1 . . C C10 0.4711(3) 0.49001(13) 0.40695(6) 0.0198(3) Uani d . . . 1 . . C C11 0.6737(3) 0.50622(13) 0.44734(7) 0.0216(3) Uani d . . . 1 . . H H11 0.710149 0.588731 0.463516 0.026000 Uiso calc U . R 1 . . C C12 0.8218(3) 0.40273(15) 0.46392(7) 0.0256(3) Uani d . . . 1 . . H H12 0.958498 0.414750 0.491479 0.031000 Uiso calc U . R 1 . . C C13 0.7713(3) 0.28151(15) 0.44043(7) 0.0275(3) Uani d . . . 1 . . H H13 0.874898 0.211086 0.451218 0.033000 Uiso calc U . R 1 . . C C14 0.5686(3) 0.26406(14) 0.40112(7) 0.0280(3) Uani d . . . 1 . . H H14 0.532138 0.181224 0.385340 0.034000 Uiso calc U . R 1 . . C C15 0.4186(3) 0.36732(14) 0.38475(6) 0.0244(3) Uani d . . . 1 . . H H15 0.279040 0.354317 0.358194 0.029000 Uiso calc U . R 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 F1 0.0266(5) 0.0357(5) 0.0412(5) -0.0002(4) 0.0096(4) 0.0136(4) F2 0.0312(5) 0.0298(5) 0.0555(6) -0.0119(4) -0.0076(5) 0.0089(4) N1 0.0198(6) 0.0212(6) 0.0167(5) -0.0005(5) -0.0012(5) -0.0015(4) N2 0.0235(6) 0.0223(6) 0.0192(6) 0.0058(5) -0.0026(5) -0.0016(4) C1 0.0189(7) 0.0247(7) 0.0316(7) 0.0041(6) 0.0021(6) 0.0116(6) C2 0.0213(7) 0.0193(7) 0.0407(8) -0.0012(6) -0.0076(6) 0.0090(6) C3 0.0266(7) 0.0188(6) 0.0289(7) 0.0028(6) -0.0085(6) 0.0003(5) C4 0.0207(7) 0.0181(6) 0.0220(6) 0.0040(5) -0.0034(5) 0.0008(5) C5 0.0173(7) 0.0175(6) 0.0204(6) 0.0040(5) -0.0027(5) 0.0027(5) C6 0.0226(7) 0.0218(7) 0.0220(6) 0.0055(6) 0.0010(6) 0.0039(5) C7 0.0195(7) 0.0268(7) 0.0184(6) 0.0053(6) 0.0002(5) -0.0001(5) C8 0.0166(6) 0.0239(7) 0.0193(6) -0.0012(6) 0.0008(5) -0.0003(5) C9 0.0276(8) 0.0233(7) 0.0202(6) 0.0018(6) -0.0018(6) -0.0050(5) C10 0.0190(7) 0.0229(7) 0.0176(6) -0.0015(6) 0.0036(5) 0.0005(5) C11 0.0214(7) 0.0195(7) 0.0240(7) -0.0035(6) 0.0006(6) 0.0009(5) C12 0.0224(7) 0.0259(7) 0.0285(7) -0.0019(7) -0.0026(6) 0.0049(6) C13 0.0301(8) 0.0214(7) 0.0310(7) 0.0017(6) 0.0038(7) 0.0059(6) C14 0.0381(9) 0.0194(7) 0.0264(7) -0.0045(7) 0.0027(7) 0.0004(6) C15 0.0279(7) 0.0250(7) 0.0203(6) -0.0058(6) -0.0005(6) -0.0007(5) _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_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F1 C1 . 1.3544(17) ? F2 C2 . 1.3591(17) ? N1 C5 . 1.3764(19) ? N1 C9 . 1.4498(17) ? N1 C8 . 1.4644(17) ? N2 C7 . 1.282(2) ? N2 C4 . 1.4096(19) ? C1 C2 . 1.377(2) ? C1 C6 . 1.378(2) ? C2 C3 . 1.378(2) ? C3 C4 . 1.395(2) ? C4 C5 . 1.4155(19) ? C5 C6 . 1.4005(19) ? C7 C8 . 1.5121(19) ? C8 C10 . 1.528(2) ? C10 C15 . 1.397(2) ? C10 C11 . 1.400(2) ? C11 C12 . 1.387(2) ? C12 C13 . 1.390(2) ? C13 C14 . 1.387(2) ? C14 C15 . 1.390(2) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C5 N1 C9 . . 120.59(12) ? C5 N1 C8 . . 116.96(11) ? C9 N1 C8 . . 116.69(11) ? C7 N2 C4 . . 117.04(12) ? F1 C1 C2 . . 119.11(14) ? F1 C1 C6 . . 119.03(14) ? C2 C1 C6 . . 121.84(14) ? F2 C2 C1 . . 119.33(14) ? F2 C2 C3 . . 120.59(15) ? C1 C2 C3 . . 120.08(14) ? C2 C3 C4 . . 119.75(14) ? C3 C4 N2 . . 118.73(13) ? C3 C4 C5 . . 120.06(13) ? N2 C4 C5 . . 121.10(13) ? N1 C5 C6 . . 123.15(12) ? N1 C5 C4 . . 117.67(12) ? C6 C5 C4 . . 119.08(13) ? C1 C6 C5 . . 119.17(14) ? N2 C7 C8 . . 124.94(13) ? N1 C8 C7 . . 107.62(11) ? N1 C8 C10 . . 113.42(11) ? C7 C8 C10 . . 111.80(11) ? C15 C10 C11 . . 118.64(13) ? C15 C10 C8 . . 120.07(13) ? C11 C10 C8 . . 121.22(12) ? C12 C11 C10 . . 120.51(13) ? C11 C12 C13 . . 120.38(14) ? C14 C13 C12 . . 119.56(14) ? C13 C14 C15 . . 120.25(14) ? C14 C15 C10 . . 120.64(14) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag F1 C1 C2 F2 . . . . 0.3(2) ? C6 C1 C2 F2 . . . . -178.50(13) ? F1 C1 C2 C3 . . . . 179.58(13) ? C6 C1 C2 C3 . . . . 0.8(2) ? F2 C2 C3 C4 . . . . 178.62(12) ? C1 C2 C3 C4 . . . . -0.6(2) ? C2 C3 C4 N2 . . . . -176.66(13) ? C2 C3 C4 C5 . . . . -0.5(2) ? C7 N2 C4 C3 . . . . -169.83(13) ? C7 N2 C4 C5 . . . . 14.01(19) ? C9 N1 C5 C6 . . . . -0.78(19) ? C8 N1 C5 C6 . . . . 151.61(13) ? C9 N1 C5 C4 . . . . 175.47(12) ? C8 N1 C5 C4 . . . . -32.15(18) ? C3 C4 C5 N1 . . . . -174.98(12) ? N2 C4 C5 N1 . . . . 1.14(19) ? C3 C4 C5 C6 . . . . 1.43(19) ? N2 C4 C5 C6 . . . . 177.54(12) ? F1 C1 C6 C5 . . . . -178.59(12) ? C2 C1 C6 C5 . . . . 0.2(2) ? N1 C5 C6 C1 . . . . 174.90(13) ? C4 C5 C6 C1 . . . . -1.3(2) ? C4 N2 C7 C8 . . . . 2.3(2) ? C5 N1 C8 C7 . . . . 43.62(16) ? C9 N1 C8 C7 . . . . -162.91(12) ? C5 N1 C8 C10 . . . . -80.59(15) ? C9 N1 C8 C10 . . . . 72.88(16) ? N2 C7 C8 N1 . . . . -29.89(19) ? N2 C7 C8 C10 . . . . 95.29(16) ? N1 C8 C10 C15 . . . . -86.51(16) ? C7 C8 C10 C15 . . . . 151.58(14) ? N1 C8 C10 C11 . . . . 90.36(16) ? C7 C8 C10 C11 . . . . -31.55(18) ? C15 C10 C11 C12 . . . . 1.2(2) ? C8 C10 C11 C12 . . . . -175.71(13) ? C10 C11 C12 C13 . . . . 0.2(2) ? C11 C12 C13 C14 . . . . -1.2(2) ? C12 C13 C14 C15 . . . . 0.7(2) ? C13 C14 C15 C10 . . . . 0.7(2) ? C11 C10 C15 C14 . . . . -1.7(2) ? C8 C10 C15 C14 . . . . 175.27(13) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C7 H7 N2 4_466 0.95 2.50 3.4246(18) 164.8 ? C9 H9B F1 3_645 0.98 2.61 3.5310(18) 156.6 ? C9 H9C F1 3_745 0.98 2.52 3.4914(18) 171.2 ? _shelx_res_file ; TITL cu_KarimovKO042622_0m_a.res in P2(1)2(1)2(1) cu_KarimovKO042622_0m_a.res created by SHELXL-2018/3 at 13:43:18 on 27-Apr-2022 REM Old TITL cu_KarimovKO042622_0m in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1): R1 0.094, Rweak 0.020, Alpha 0.001 REM 0.750 for 22 systematic absences, Orientation as input REM Flack x = 0.063 ( 0.023 ) from 952 Parsons' quotients REM Formula found by SHELXT: C15 F2 N2 CELL 1.54178 5.3491 10.4486 21.5259 90.000 90.000 90.000 ZERR 4.000 0.0002 0.0004 0.0009 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 F N UNIT 60 48 8 8 ACTA TEMP -173.150 SIZE 0.04 0.08 0.16 L.S. 10 BOND CONF HTAB EQIV $1 x-1/2, -y+3/2, -z+1 HTAB C7 N2_$1 EQIV $2 -x+1, y-1/2, -z+1/2 HTAB C9 F1_$2 EQIV $3 -x+2, y-1/2, -z+1/2 HTAB C9 F1_$3 LIST 4 FMAP 2 PLAN 20 WGHT 0.034900 0.197600 FVAR 1.06172 F1 3 1.134129 0.873237 0.245061 11.00000 0.02655 0.03568 = 0.04124 0.01360 0.00964 -0.00017 F2 3 1.164178 1.019300 0.348352 11.00000 0.03117 0.02975 = 0.05548 0.00895 -0.00764 -0.01192 N1 4 0.411220 0.660990 0.326990 11.00000 0.01981 0.02118 = 0.01674 -0.00147 -0.00118 -0.00052 N2 4 0.451506 0.806548 0.434790 11.00000 0.02354 0.02232 = 0.01919 -0.00162 -0.00263 0.00578 C1 1 0.968315 0.853813 0.291667 11.00000 0.01889 0.02466 = 0.03155 0.01159 0.00207 0.00413 C2 1 0.983873 0.928013 0.344387 11.00000 0.02133 0.01931 = 0.04071 0.00899 -0.00762 -0.00121 C3 1 0.816075 0.910439 0.392208 11.00000 0.02664 0.01879 = 0.02888 0.00025 -0.00846 0.00276 AFIX 43 H3 2 0.827766 0.961004 0.428771 11.00000 -1.20000 AFIX 0 C4 1 0.629034 0.818145 0.386725 11.00000 0.02071 0.01809 = 0.02196 0.00078 -0.00337 0.00399 C5 1 0.610750 0.743514 0.332036 11.00000 0.01726 0.01752 = 0.02045 0.00272 -0.00268 0.00397 C6 1 0.785891 0.761858 0.284503 11.00000 0.02257 0.02180 = 0.02196 0.00391 0.00095 0.00554 AFIX 43 H6 2 0.779027 0.711543 0.247784 11.00000 -1.20000 AFIX 0 C7 1 0.305919 0.709151 0.432939 11.00000 0.01950 0.02679 = 0.01841 -0.00012 0.00025 0.00527 AFIX 43 H7 2 0.181617 0.702379 0.464289 11.00000 -1.20000 AFIX 0 C8 1 0.317096 0.604241 0.384631 11.00000 0.01657 0.02391 = 0.01932 -0.00033 0.00081 -0.00122 AFIX 13 H8 2 0.142580 0.573873 0.376873 11.00000 -1.20000 AFIX 0 C9 1 0.370734 0.588610 0.270416 11.00000 0.02761 0.02331 = 0.02023 -0.00495 -0.00176 0.00177 AFIX 137 H9A 2 0.384977 0.645763 0.234493 11.00000 -1.50000 H9B 2 0.203408 0.550449 0.271247 11.00000 -1.50000 H9C 2 0.496448 0.520692 0.267268 11.00000 -1.50000 AFIX 0 C10 1 0.471091 0.490008 0.406953 11.00000 0.01900 0.02292 = 0.01755 0.00047 0.00359 -0.00146 C11 1 0.673746 0.506216 0.447339 11.00000 0.02138 0.01951 = 0.02403 0.00094 0.00062 -0.00347 AFIX 43 H11 2 0.710149 0.588731 0.463516 11.00000 -1.20000 AFIX 0 C12 1 0.821795 0.402732 0.463916 11.00000 0.02244 0.02589 = 0.02851 0.00489 -0.00259 -0.00191 AFIX 43 H12 2 0.958498 0.414750 0.491479 11.00000 -1.20000 AFIX 0 C13 1 0.771289 0.281506 0.440426 11.00000 0.03006 0.02140 = 0.03105 0.00585 0.00376 0.00168 AFIX 43 H13 2 0.874898 0.211086 0.451218 11.00000 -1.20000 AFIX 0 C14 1 0.568575 0.264059 0.401121 11.00000 0.03814 0.01937 = 0.02641 0.00043 0.00271 -0.00450 AFIX 43 H14 2 0.532138 0.181224 0.385340 11.00000 -1.20000 AFIX 0 C15 1 0.418605 0.367319 0.384748 11.00000 0.02791 0.02501 = 0.02033 -0.00072 -0.00054 -0.00579 AFIX 43 H15 2 0.279040 0.354317 0.358194 11.00000 -1.20000 AFIX 0 HKLF 4 REM cu_KarimovKO042622_0m_a.res in P2(1)2(1)2(1) REM wR2 = 0.064539, GooF = S = 1.05168, Restrained GooF = 1.05168 for all data REM R1 = 0.023657 for 2373 Fo > 4sig(Fo) and 0.024019 for all 2413 data REM 173 parameters refined using 0 restraints END WGHT 0.0348 0.1982 REM Instructions for potential hydrogen bonds HTAB C7 N2_$1 HTAB C9 F1_$2 HTAB C9 F1_$3 REM Highest difference peak 0.168, deepest hole -0.129, 1-sigma level 0.030 Q1 1 0.6424 0.7697 0.3634 11.00000 0.05 0.17 Q2 1 0.3112 0.6574 0.4080 11.00000 0.05 0.17 Q3 1 0.9219 0.9256 0.3093 11.00000 0.05 0.14 Q4 1 0.4097 0.5463 0.3968 11.00000 0.05 0.14 Q5 1 0.4229 0.4275 0.4061 11.00000 0.05 0.14 Q6 1 0.5442 0.5003 0.4337 11.00000 0.05 0.13 Q7 1 1.1505 1.0627 0.3875 11.00000 0.05 0.13 Q8 1 0.9338 0.7779 0.2976 11.00000 0.05 0.13 Q9 1 0.6595 0.8863 0.3780 11.00000 0.05 0.12 Q10 1 0.7704 0.8377 0.3930 11.00000 0.05 0.12 Q11 1 0.4322 0.3057 0.4106 11.00000 0.05 0.12 Q12 1 0.7539 0.7244 0.3180 11.00000 0.05 0.12 Q13 1 0.3801 0.6360 0.2987 11.00000 0.05 0.11 Q14 1 0.8642 0.9496 0.3623 11.00000 0.05 0.11 Q15 1 0.5463 0.6825 0.3317 11.00000 0.05 0.11 Q16 1 0.4400 0.7389 0.3211 11.00000 0.05 0.11 Q17 1 0.3959 0.6190 0.3529 11.00000 0.05 0.11 Q18 1 0.4275 0.8540 0.4684 11.00000 0.05 0.11 Q19 1 0.8276 0.8426 0.2856 11.00000 0.05 0.11 Q20 1 0.7699 0.3427 0.4586 11.00000 0.05 0.10 ; _shelx_res_checksum 7449 _shelx_hkl_file ; -1 0 0 0.10 0.30 2 0 0 156.28 6.40 -2 0 0 173.38 6.00 3 0 0 0.00 0.70 3 0 0 -0.10 0.50 -3 0 0 -0.20 0.40 4 0 0 533.55 18.90 4 0 0 528.05 19.60 4 0 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22.80 0 0 -22 630.64 22.50 1 0 -22 2.40 0.80 -1 0 -22 2.20 0.80 1 0 22 2.40 0.80 1 0 22 2.20 0.40 2 0 -22 15.90 1.50 2 0 22 11.50 1.30 -2 0 -22 15.00 1.20 -3 0 -22 7.50 0.90 0 -1 -22 19.70 1.60 0 -1 22 20.00 1.60 0 1 -22 20.60 1.60 0 1 22 17.40 1.70 1 -1 22 30.90 1.50 1 -1 22 26.10 1.90 -1 -1 -22 31.20 1.80 1 -1 22 24.70 1.80 1 1 -22 31.90 2.00 -1 1 -22 28.80 1.80 1 -1 -22 30.60 1.90 1 1 22 26.30 2.00 2 -1 22 22.50 1.60 2 -1 22 22.90 1.30 -2 -1 -22 24.20 1.60 2 1 -22 28.40 2.30 2 -1 -22 23.90 1.80 2 1 22 20.90 1.70 -2 1 -22 23.80 1.50 3 1 -22 12.20 1.20 -3 -1 -22 14.40 1.00 3 -1 22 12.90 0.80 -3 1 -22 13.10 1.00 0 2 -22 236.28 8.70 0 -2 22 240.98 8.30 0 2 22 227.48 8.80 0 -2 -22 234.48 8.70 1 2 -22 11.30 1.30 1 -2 22 6.30 1.20 1 -2 22 8.60 1.10 1 -2 22 8.90 0.90 1 -2 22 6.50 1.80 -1 -2 -22 9.70 1.10 -1 2 22 8.50 1.10 1 2 22 7.20 1.20 1 -2 -22 11.50 1.50 -1 2 -22 8.90 1.00 2 -2 22 25.60 1.40 -2 -2 -22 26.20 1.60 2 -2 22 26.30 1.80 -2 2 -22 25.40 1.50 2 -2 -22 26.20 1.80 2 2 22 27.00 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53.99 2.70 -2 4 -22 50.89 2.10 -3 -4 -22 40.20 1.70 3 4 -22 39.30 1.90 3 -4 22 41.40 2.00 3 4 22 40.10 1.90 0 -5 22 85.49 3.30 0 -5 22 77.89 3.80 0 5 22 91.59 4.00 0 5 -22 90.99 3.60 1 -5 22 34.50 1.60 -1 -5 -22 31.20 1.70 1 -5 22 30.10 3.00 1 -5 22 36.90 3.00 1 5 -22 36.40 1.90 1 5 22 33.80 1.90 1 -5 -22 32.80 2.10 -1 5 -22 34.30 1.60 -1 -5 22 32.80 1.40 2 -5 22 102.49 4.10 2 -5 22 100.19 3.70 2 5 -22 99.49 4.00 -2 -5 -22 98.19 3.80 2 -5 -22 98.49 4.10 2 5 22 95.69 3.90 0 6 -22 2.70 0.60 0 6 22 1.40 0.60 0 -6 22 2.40 0.50 0 -6 22 2.20 0.60 1 6 -22 57.69 2.50 1 -6 22 59.19 2.30 1 -6 22 55.09 2.70 1 -6 -22 57.89 3.40 1 6 22 54.49 2.50 2 -6 22 2.10 0.40 2 6 -22 1.30 0.50 2 -6 22 1.90 0.70 2 6 22 2.00 0.50 0 -7 22 4.60 0.50 1 -7 22 24.70 1.20 1 7 22 27.60 1.20 0 0 23 0.10 0.80 0 0 -23 1.10 0.70 -1 0 -23 92.59 3.90 1 0 -23 94.29 4.00 1 0 23 101.89 4.30 2 0 -23 27.20 1.80 -2 0 -23 27.30 1.60 -3 0 -23 12.10 0.90 0 1 -23 2.60 0.80 0 1 23 4.90 1.00 0 -1 -23 4.20 0.90 1 -1 23 26.80 1.80 -1 -1 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25 8.70 1.00 0 3 -25 6.00 0.80 1 3 -25 26.30 1.50 -1 -3 -25 25.50 1.40 1 3 25 25.20 1.50 -1 3 -25 26.50 1.30 1 4 -25 154.88 5.80 1 4 25 164.08 5.80 0 0 -26 19.70 1.60 1 0 -26 11.30 0.90 -1 0 -26 12.60 1.50 0 1 -26 42.30 2.00 0 -1 -26 45.10 2.00 -1 -1 -26 38.00 1.70 1 1 -26 38.40 1.80 1 -1 -26 34.10 1.80 0 -2 -26 190.08 7.00 0 2 -26 176.88 6.80 -1 -2 -26 17.10 1.00 1 2 -26 14.50 1.10 -1 2 -26 14.10 0.90 0 3 -26 0.70 0.50 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 76424