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_KarimovKO012522 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C15 H14 N2' _chemical_formula_iupac ? _chemical_formula_weight 222.28 _chemical_absolute_configuration ad _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_H-M_alt 'P 1 21 1' _space_group_name_Hall 'P 2yb' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.2003(5) _cell_length_b 6.2609(3) _cell_length_c 9.8991(5) _cell_angle_alpha 90 _cell_angle_beta 96.663(2) _cell_angle_gamma 90 _cell_volume 566.36(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 8278 _cell_measurement_theta_min 4.4970 _cell_measurement_theta_max 74.2931 _cell_measurement_temperature 100.(2) _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.075 _exptl_crystal_size_min 0.025 _exptl_crystal_density_diffrn 1.303 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 236 _exptl_absorpt_coefficient_mu 0.602 _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 0.90 _exptl_absorpt_correction_T_max 0.98 _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 8177 _diffrn_reflns_av_R_equivalents 0.0261 _diffrn_reflns_av_unetI/netI 0.0262 _diffrn_reflns_theta_min 4.50 _diffrn_reflns_theta_max 70.06 _diffrn_reflns_theta_full 67.68 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 12 _refine_special_details ; ; _reflns_number_total 2124 _reflns_number_gt 2113 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.798 _reflns_Friedel_fraction_max 0.970 _reflns_Friedel_fraction_full 0.974 _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0251 _refine_ls_R_factor_gt 0.0250 _refine_ls_wR_factor_gt 0.0632 _refine_ls_wR_factor_ref 0.0633 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.054 _refine_ls_number_reflns 2124 _refine_ls_number_parameters 155 _refine_ls_number_restraints 1 _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+0.1142P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.150 _refine_diff_density_min -0.136 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ; Flack x determined using 936 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.10(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 N N1 0.72543(14) 0.6437(2) 0.62266(13) 0.0206(3) Uani d . . . 1 . . N N2 0.89391(14) 0.5639(2) 0.87340(13) 0.0212(3) Uani d . . . 1 . . C C1 0.81104(16) 0.7280(3) 0.85777(15) 0.0207(3) Uani d . . . 1 . . H H1 0.822507 0.832211 0.927974 0.025000 Uiso calc U . R 1 . . C C2 0.69677(16) 0.7731(2) 0.73903(15) 0.0195(3) Uani d . . . 1 . . H H2 0.706494 0.926472 0.713322 0.023000 Uiso calc U . R 1 . . C C3 0.80229(16) 0.4550(2) 0.63912(15) 0.0184(3) Uani d . . . 1 . . C C4 0.88623(15) 0.4142(3) 0.76585(15) 0.0193(3) Uani d . . . 1 . . C C5 0.97072(16) 0.2300(3) 0.78337(16) 0.0213(3) Uani d . . . 1 . . H H5 1.024282 0.201661 0.869423 0.026000 Uiso calc U . R 1 . . C C6 0.97823(16) 0.0867(3) 0.67730(16) 0.0229(3) Uani d . . . 1 . . H H6 1.038616 -0.036489 0.689513 0.027000 Uiso calc U . R 1 . . C C7 0.89595(17) 0.1264(3) 0.55293(17) 0.0221(3) Uani d . . . 1 . . H H7 0.901010 0.029889 0.479565 0.026000 Uiso calc U . R 1 . . C C8 0.80639(16) 0.3054(3) 0.53449(16) 0.0202(3) Uani d . . . 1 . . H H8 0.747475 0.326328 0.450185 0.024000 Uiso calc U . R 1 . . C C9 0.54445(17) 0.7432(3) 0.78343(15) 0.0192(3) Uani d . . . 1 . . C C10 0.47343(18) 0.5467(3) 0.77113(15) 0.0225(3) Uani d . . . 1 . . H H10 0.519685 0.428406 0.733814 0.027000 Uiso calc U . R 1 . . C C11 0.33506(18) 0.5222(3) 0.81314(16) 0.0268(4) Uani d . . . 1 . . H H11 0.286592 0.388171 0.802792 0.032000 Uiso calc U . R 1 . . C C12 0.26799(17) 0.6928(3) 0.86998(16) 0.0277(4) Uani d . . . 1 . . H H12 0.173775 0.675984 0.898966 0.033000 Uiso calc U . R 1 . . C C13 0.33926(19) 0.8886(3) 0.88438(17) 0.0286(4) Uani d . . . 1 . . H H13 0.293971 1.005723 0.923992 0.034000 Uiso calc U . R 1 . . C C14 0.47645(18) 0.9136(3) 0.84102(16) 0.0241(3) Uani d . . . 1 . . H H14 0.524325 1.048079 0.850757 0.029000 Uiso calc U . R 1 . . C C15 0.64680(18) 0.7017(3) 0.49283(16) 0.0236(3) Uani d . . . 1 . . H H15A 0.707672 0.671131 0.420220 0.035000 Uiso calc U . R 1 . . H H15B 0.623429 0.854421 0.492676 0.035000 Uiso calc U . R 1 . . H H15C 0.556009 0.618835 0.477622 0.035000 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 N1 0.0210(6) 0.0241(7) 0.0168(6) 0.0027(5) 0.0024(5) 0.0013(5) N2 0.0172(6) 0.0276(7) 0.0188(6) -0.0029(5) 0.0024(5) -0.0006(5) C1 0.0187(7) 0.0248(8) 0.0190(7) -0.0041(7) 0.0036(6) -0.0026(6) C2 0.0198(7) 0.0188(7) 0.0200(7) -0.0010(6) 0.0031(6) -0.0003(6) C3 0.0137(6) 0.0211(8) 0.0211(7) -0.0024(6) 0.0054(5) 0.0022(6) C4 0.0143(6) 0.0245(8) 0.0194(7) -0.0036(6) 0.0032(5) 0.0018(6) C5 0.0152(7) 0.0260(8) 0.0226(8) -0.0021(6) 0.0014(6) 0.0041(7) C6 0.0171(7) 0.0213(8) 0.0311(9) 0.0013(6) 0.0059(6) 0.0029(6) C7 0.0198(7) 0.0218(8) 0.0257(8) -0.0031(6) 0.0075(6) -0.0028(6) C8 0.0174(7) 0.0242(8) 0.0195(7) -0.0026(6) 0.0037(6) 0.0022(6) C9 0.0184(7) 0.0227(8) 0.0162(7) 0.0002(6) 0.0005(6) 0.0009(6) C10 0.0228(8) 0.0243(8) 0.0206(7) -0.0009(6) 0.0025(6) -0.0018(6) C11 0.0230(8) 0.0331(9) 0.0239(8) -0.0071(7) 0.0016(6) 0.0022(7) C12 0.0178(7) 0.0435(11) 0.0221(8) 0.0015(8) 0.0034(6) 0.0055(7) C13 0.0259(8) 0.0363(10) 0.0240(8) 0.0100(8) 0.0047(6) -0.0010(7) C14 0.0250(8) 0.0230(8) 0.0239(8) 0.0020(7) 0.0017(6) -0.0011(7) C15 0.0237(7) 0.0262(8) 0.0204(7) 0.0012(7) 0.0002(6) 0.0025(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_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C3 . 1.377(2) ? N1 C15 . 1.446(2) ? N1 C2 . 1.4571(19) ? N2 C1 . 1.278(2) ? N2 C4 . 1.414(2) ? C1 C2 . 1.510(2) ? C2 C9 . 1.528(2) ? C3 C8 . 1.400(2) ? C3 C4 . 1.418(2) ? C4 C5 . 1.390(2) ? C5 C6 . 1.389(2) ? C6 C7 . 1.391(2) ? C7 C8 . 1.390(2) ? C9 C14 . 1.392(2) ? C9 C10 . 1.392(2) ? C10 C11 . 1.393(2) ? C11 C12 . 1.385(3) ? C12 C13 . 1.390(3) ? C13 C14 . 1.388(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 C3 N1 C15 . . 121.17(13) ? C3 N1 C2 . . 121.40(12) ? C15 N1 C2 . . 116.45(13) ? C1 N2 C4 . . 117.70(13) ? N2 C1 C2 . . 126.60(14) ? N1 C2 C1 . . 109.76(12) ? N1 C2 C9 . . 114.55(13) ? C1 C2 C9 . . 109.40(12) ? N1 C3 C8 . . 122.96(14) ? N1 C3 C4 . . 118.61(13) ? C8 C3 C4 . . 118.37(14) ? C5 C4 N2 . . 118.53(13) ? C5 C4 C3 . . 119.94(14) ? N2 C4 C3 . . 121.40(14) ? C6 C5 C4 . . 121.17(14) ? C5 C6 C7 . . 118.95(15) ? C8 C7 C6 . . 120.91(15) ? C7 C8 C3 . . 120.56(14) ? C14 C9 C10 . . 118.99(14) ? C14 C9 C2 . . 119.66(14) ? C10 C9 C2 . . 121.33(14) ? C9 C10 C11 . . 120.49(15) ? C12 C11 C10 . . 120.13(17) ? C11 C12 C13 . . 119.66(15) ? C14 C13 C12 . . 120.16(16) ? C13 C14 C9 . . 120.56(16) ? 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 C4 N2 C1 C2 . . . . 4.4(2) ? C3 N1 C2 C1 . . . . 24.63(19) ? C15 N1 C2 C1 . . . . -166.57(13) ? C3 N1 C2 C9 . . . . -98.88(15) ? C15 N1 C2 C9 . . . . 69.92(18) ? N2 C1 C2 N1 . . . . -19.4(2) ? N2 C1 C2 C9 . . . . 107.11(17) ? C15 N1 C3 C8 . . . . -1.9(2) ? C2 N1 C3 C8 . . . . 166.40(14) ? C15 N1 C3 C4 . . . . 175.31(13) ? C2 N1 C3 C4 . . . . -16.41(19) ? C1 N2 C4 C5 . . . . -177.18(14) ? C1 N2 C4 C3 . . . . 6.9(2) ? N1 C3 C4 C5 . . . . -176.82(13) ? C8 C3 C4 C5 . . . . 0.5(2) ? N1 C3 C4 N2 . . . . -1.0(2) ? C8 C3 C4 N2 . . . . 176.32(13) ? N2 C4 C5 C6 . . . . -174.02(13) ? C3 C4 C5 C6 . . . . 1.9(2) ? C4 C5 C6 C7 . . . . -1.9(2) ? C5 C6 C7 C8 . . . . -0.5(2) ? C6 C7 C8 C3 . . . . 3.0(2) ? N1 C3 C8 C7 . . . . 174.29(14) ? C4 C3 C8 C7 . . . . -2.9(2) ? N1 C2 C9 C14 . . . . -148.72(14) ? C1 C2 C9 C14 . . . . 87.58(17) ? N1 C2 C9 C10 . . . . 33.17(19) ? C1 C2 C9 C10 . . . . -90.53(17) ? C14 C9 C10 C11 . . . . 1.4(2) ? C2 C9 C10 C11 . . . . 179.50(14) ? C9 C10 C11 C12 . . . . -1.2(2) ? C10 C11 C12 C13 . . . . 0.2(2) ? C11 C12 C13 C14 . . . . 0.5(2) ? C12 C13 C14 C9 . . . . -0.3(2) ? C10 C9 C14 C13 . . . . -0.6(2) ? C2 C9 C14 C13 . . . . -178.78(14) ? _shelx_res_file ; TITL cu_KarimovKO012522_0m_a.res in P2(1) cu_KarimovKO012522_0m_a.res created by SHELXL-2018/3 at 16:11:40 on 26-Jan-2022 REM Old TITL cu_KarimovKO012522_0m in P2(1) REM SHELXT solution in P2(1): R1 0.081, Rweak 0.021, Alpha 0.001 REM 0.672 for 4 systematic absences, Orientation as input REM Flack x = 0.115 ( 0.088 ) from 938 Parsons' quotients REM Formula found by SHELXT: C15 N2 CELL 1.54178 9.2003 6.2609 9.8991 90.000 96.663 90.000 ZERR 2.000 0.0005 0.0003 0.0005 0.000 0.002 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C H N UNIT 30 28 4 ACTA TEMP -173.150 SIZE 0.025 0.075 0.16 L.S. 10 BOND CONF HTAB LIST 4 FMAP 2 PLAN 20 WGHT 0.025900 0.114200 FVAR 1.52579 N1 3 0.725431 0.643744 0.622656 11.00000 0.02105 0.02410 = 0.01682 0.00133 0.00240 0.00271 N2 3 0.893911 0.563927 0.873404 11.00000 0.01719 0.02759 = 0.01882 -0.00063 0.00235 -0.00291 C1 1 0.811045 0.728033 0.857771 11.00000 0.01873 0.02485 = 0.01899 -0.00255 0.00361 -0.00407 AFIX 43 H1 2 0.822507 0.832211 0.927974 11.00000 -1.20000 AFIX 0 C2 1 0.696775 0.773108 0.739029 11.00000 0.01979 0.01877 = 0.02004 -0.00027 0.00310 -0.00096 AFIX 13 H2 2 0.706494 0.926472 0.713322 11.00000 -1.20000 AFIX 0 C3 1 0.802288 0.454990 0.639123 11.00000 0.01374 0.02112 = 0.02111 0.00219 0.00536 -0.00244 C4 1 0.886228 0.414172 0.765853 11.00000 0.01435 0.02452 = 0.01938 0.00180 0.00320 -0.00356 C5 1 0.970724 0.229999 0.783371 11.00000 0.01523 0.02596 = 0.02257 0.00405 0.00135 -0.00214 AFIX 43 H5 2 1.024282 0.201661 0.869423 11.00000 -1.20000 AFIX 0 C6 1 0.978232 0.086697 0.677303 11.00000 0.01710 0.02129 = 0.03108 0.00291 0.00585 0.00132 AFIX 43 H6 2 1.038616 -0.036489 0.689513 11.00000 -1.20000 AFIX 0 C7 1 0.895947 0.126396 0.552928 11.00000 0.01976 0.02184 = 0.02570 -0.00283 0.00754 -0.00311 AFIX 43 H7 2 0.901010 0.029889 0.479565 11.00000 -1.20000 AFIX 0 C8 1 0.806390 0.305364 0.534488 11.00000 0.01736 0.02424 = 0.01946 0.00215 0.00370 -0.00259 AFIX 43 H8 2 0.747475 0.326328 0.450185 11.00000 -1.20000 AFIX 0 C9 1 0.544447 0.743222 0.783426 11.00000 0.01842 0.02267 = 0.01623 0.00095 0.00052 0.00024 C10 1 0.473434 0.546695 0.771133 11.00000 0.02279 0.02425 = 0.02058 -0.00177 0.00248 -0.00088 AFIX 43 H10 2 0.519685 0.428406 0.733814 11.00000 -1.20000 AFIX 0 C11 1 0.335062 0.522161 0.813141 11.00000 0.02301 0.03309 = 0.02388 0.00223 0.00159 -0.00709 AFIX 43 H11 2 0.286592 0.388171 0.802792 11.00000 -1.20000 AFIX 0 C12 1 0.267993 0.692758 0.869977 11.00000 0.01776 0.04346 = 0.02206 0.00546 0.00337 0.00152 AFIX 43 H12 2 0.173775 0.675984 0.898966 11.00000 -1.20000 AFIX 0 C13 1 0.339256 0.888648 0.884385 11.00000 0.02587 0.03630 = 0.02398 -0.00100 0.00473 0.01003 AFIX 43 H13 2 0.293971 1.005723 0.923992 11.00000 -1.20000 AFIX 0 C14 1 0.476454 0.913582 0.841025 11.00000 0.02504 0.02297 = 0.02395 -0.00108 0.00168 0.00203 AFIX 43 H14 2 0.524325 1.048079 0.850757 11.00000 -1.20000 AFIX 0 C15 1 0.646800 0.701702 0.492835 11.00000 0.02370 0.02622 = 0.02038 0.00254 0.00017 0.00121 AFIX 137 H15A 2 0.707672 0.671131 0.420220 11.00000 -1.50000 H15B 2 0.623429 0.854421 0.492676 11.00000 -1.50000 H15C 2 0.556009 0.618835 0.477622 11.00000 -1.50000 AFIX 0 HKLF 4 REM cu_KarimovKO012522_0m_a.res in P2(1) REM wR2 = 0.063253, GooF = S = 1.05475, Restrained GooF = 1.05448 for all data REM R1 = 0.025025 for 2113 Fo > 4sig(Fo) and 0.025140 for all 2124 data REM 155 parameters refined using 1 restraints END WGHT 0.0259 0.1142 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.150, deepest hole -0.136, 1-sigma level 0.029 Q1 1 0.6168 0.7494 0.7628 11.00000 0.05 0.15 Q2 1 0.8221 0.4114 0.7227 11.00000 0.05 0.14 Q3 1 0.8806 0.4616 0.6887 11.00000 0.05 0.13 Q4 1 0.9388 0.1164 0.7435 11.00000 0.05 0.12 Q5 1 0.7461 0.7332 0.7984 11.00000 0.05 0.12 Q6 1 0.5266 0.8072 0.8527 11.00000 0.05 0.12 Q7 1 0.3756 0.9270 0.8160 11.00000 0.05 0.11 Q8 1 0.8910 0.2811 0.7929 11.00000 0.05 0.10 Q9 1 0.4927 0.8460 0.7612 11.00000 0.05 0.10 Q10 1 0.7994 0.3790 0.4550 11.00000 0.05 0.10 Q11 1 0.8491 0.4220 0.5661 11.00000 0.05 0.10 Q12 1 0.4372 0.8688 0.9135 11.00000 0.05 0.10 Q13 1 0.6985 0.6904 0.6837 11.00000 0.05 0.09 Q14 1 0.9102 0.4932 0.9587 11.00000 0.05 0.09 Q15 1 0.7651 1.1526 0.8141 11.00000 0.05 0.09 Q16 1 0.3221 0.1725 0.8044 11.00000 0.05 0.09 Q17 1 0.4368 0.4988 0.8433 11.00000 0.05 0.09 Q18 1 0.7642 0.3432 0.6030 11.00000 0.05 0.09 Q19 1 0.4206 0.5253 0.8171 11.00000 0.05 0.09 Q20 1 0.8929 0.2711 0.5253 11.00000 0.05 0.09 ; _shelx_res_checksum 63705 _shelx_hkl_file ; 1 0 0 6.10 0.30 2 0 0 282.77 10.10 3 0 0 0.90 4.70 4 0 0 332.57 27.00 -4 0 0 346.57 23.30 -5 0 0 900.71 47.80 5 0 0 839.22 53.69 6 0 0 444.96 15.90 -6 0 0 437.46 15.80 6 0 0 428.16 16.00 6 0 0 459.45 16.20 7 0 0 12.70 0.90 7 0 0 14.40 1.10 -7 0 0 14.00 0.70 -7 0 0 15.90 0.90 7 0 0 14.20 0.90 -8 0 0 4.70 0.60 -8 0 0 4.00 0.50 8 0 0 4.30 0.50 8 0 0 3.60 0.70 8 0 0 3.60 0.50 8 0 0 3.30 0.50 9 0 0 175.38 6.80 9 0 0 190.28 7.20 9 0 0 187.88 6.90 -9 0 0 181.58 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18.90 1.00 0 -3 -9 20.40 0.90 0 3 -9 21.50 0.90 0 3 9 20.80 1.00 0 3 -9 19.40 1.20 0 3 9 19.10 1.00 0 3 9 20.90 1.00 -1 -3 -9 34.50 1.50 1 -3 9 33.00 1.70 -1 -3 -9 33.80 1.40 1 -3 9 34.70 1.40 -1 -3 -9 32.20 1.50 1 -3 9 34.70 1.40 -1 -3 -9 35.50 1.40 1 3 9 32.40 1.50 1 3 9 34.90 1.50 -1 3 -9 34.90 1.40 1 3 9 33.90 1.40 -1 3 -9 32.60 1.60 -2 -3 -9 117.09 4.30 2 -3 9 118.49 4.30 -2 -3 -9 103.69 4.40 -2 -3 -9 115.79 4.30 2 -3 9 112.59 4.30 -2 -3 -9 128.09 4.40 -2 3 -9 114.89 4.40 -2 3 -9 117.39 4.30 2 3 9 123.59 4.30 -3 -3 -9 19.20 1.00 3 -3 9 21.10 1.00 -3 -3 -9 21.40 1.00 -3 -3 -9 21.70 1.00 -3 3 -9 22.20 0.90 3 3 9 22.50 1.00 -4 -3 -9 15.20 0.70 4 -3 9 15.90 0.70 -4 -3 -9 16.20 0.80 -4 3 -9 15.40 0.70 4 3 9 15.50 0.80 -5 -3 -9 19.40 0.80 5 -3 9 17.80 0.80 5 3 9 19.70 0.90 5 4 -9 4.80 0.60 4 -4 -9 160.68 6.00 -4 -4 9 160.88 6.00 4 4 -9 174.08 6.10 -3 -4 9 85.89 3.20 3 -4 -9 82.39 3.20 3 4 -9 89.79 3.40 -3 4 9 86.69 3.20 -2 -4 9 14.90 0.80 -2 -4 9 13.80 0.70 -2 4 9 14.60 0.70 2 4 -9 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140.19 5.10 -4 0 11 87.09 3.30 -4 0 11 88.99 3.30 -3 0 11 7.90 0.60 -3 0 11 8.40 0.60 -2 0 11 111.49 4.10 1 0 -11 23.20 1.00 -1 0 11 23.40 1.10 -1 0 11 21.80 1.00 0 0 -11 87.69 3.20 0 0 11 77.99 3.10 0 0 11 88.29 3.20 -1 0 -11 2.60 0.30 1 0 11 3.60 0.40 2 0 11 280.17 9.90 -2 0 -11 272.77 9.90 -3 0 -11 0.10 0.20 3 0 11 0.20 0.20 -5 -1 11 347.37 12.20 -5 1 11 343.97 12.20 5 1 -11 326.07 12.30 -4 -1 11 282.87 10.10 -4 -1 11 282.07 10.00 4 1 -11 261.57 10.00 -4 1 11 280.47 10.00 -4 1 11 287.87 10.00 -3 -1 11 51.39 2.00 -3 -1 11 52.59 2.00 -3 1 11 50.69 2.20 -3 1 11 54.19 2.10 -2 -1 11 15.40 0.80 -2 -1 11 16.20 0.80 2 1 -11 15.80 0.70 -2 1 11 17.10 0.90 -1 -1 11 5.10 0.50 -1 -1 11 4.40 0.50 1 -1 -11 6.10 0.60 1 1 -11 4.40 0.40 -1 1 11 4.20 0.40 -1 1 11 5.40 0.70 0 -1 11 29.40 1.30 0 -1 11 32.00 1.30 0 -1 -11 33.00 1.50 0 1 -11 30.40 1.30 0 1 11 31.60 1.50 0 1 11 31.90 1.40 1 -1 11 15.20 0.80 -1 -1 -11 15.80 0.80 -1 1 -11 14.20 0.70 1 1 11 14.60 0.80 -2 -1 -11 9.90 0.60 2 -1 11 10.50 0.60 2 1 11 9.70 0.60 -2 1 -11 10.20 0.60 -3 -1 -11 99.69 3.70 3 -1 11 102.59 3.70 -3 1 -11 98.99 3.70 -4 -2 11 12.90 0.60 4 2 -11 11.70 0.70 -3 -2 11 0.50 0.30 -3 -2 11 1.10 0.30 3 2 -11 1.60 0.30 -2 -2 11 31.90 1.30 -2 2 11 34.90 1.30 2 2 -11 29.40 1.30 -1 -2 11 18.70 0.90 -1 -2 11 18.90 0.90 -1 2 11 20.30 0.90 -1 2 11 18.20 0.90 0 -2 11 55.19 2.20 0 -2 -11 57.79 2.20 0 -2 11 59.09 2.20 0 2 -11 57.79 2.10 0 2 11 58.09 2.20 0 2 11 58.99 2.20 1 -2 11 19.10 0.90 -1 -2 -11 19.10 0.90 -1 2 -11 18.80 0.80 1 2 11 18.10 0.80 -2 -2 -11 6.60 0.70 2 -2 11 7.20 0.50 2 2 11 7.10 0.50 -2 2 -11 7.00 0.40 -2 -3 11 24.70 1.00 -2 -3 11 24.80 1.00 -1 -3 11 61.69 2.20 -1 -3 11 61.79 2.30 -1 3 11 55.99 2.20 0 -3 11 97.69 3.50 0 3 11 94.89 3.50 -1 0 12 66.69 2.50 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 31017