data_Zn_pyridine-4-carboxamide_4NBA _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H28 N6 O12 Zn' _chemical_formula_weight 705.93 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' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 2/c' _space_group_name_Hall '-C 2yc' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 20.1428(11) _cell_length_b 6.2816(3) _cell_length_c 25.1031(13) _cell_angle_alpha 90 _cell_angle_beta 104.399(5) _cell_angle_gamma 90 _cell_volume 3076.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 1844 _cell_measurement_theta_min 2.9540 _cell_measurement_theta_max 25.3680 _exptl_crystal_description Block _exptl_crystal_colour White _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.524 _exptl_crystal_F_000 1456 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 1.0 _exptl_crystal_size_mid 0.8 _exptl_crystal_size_min 0.6 _exptl_absorpt_coefficient_mu 0.872 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.437 _exptl_absorpt_correction_T_max 0.593 _exptl_absorpt_process_details multi-scan _exptl_absorpt_special_details ? _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'SuperNova, Single source at offset/far, Eos' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 6256 _diffrn_reflns_av_unetI/netI 0.0490 _diffrn_reflns_av_R_equivalents 0.0334 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.329 _diffrn_reflns_theta_max 25.049 _diffrn_reflns_theta_full 25.049 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_point_group_measured_fraction_full 0.999 _reflns_number_total 2736 _reflns_number_gt 2221 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+2.4521P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 2736 _refine_ls_number_parameters 223 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0552 _refine_ls_R_factor_gt 0.0406 _refine_ls_wR_factor_ref 0.0861 _refine_ls_wR_factor_gt 0.0788 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.5000 0.59511(7) 0.2500 0.02993(15) Uani 1 2 d S T P . . O2 O 0.52639(10) 0.7987(3) 0.31028(7) 0.0391(5) Uani 1 1 d . . . . . N1 N 0.42933(11) 0.4080(3) 0.27259(8) 0.0307(5) Uani 1 1 d . . . . . O3 O 0.58966(11) 0.5416(3) 0.35876(8) 0.0467(6) Uani 1 1 d . . . . . O1 O 0.26743(11) -0.1480(3) 0.30591(9) 0.0502(6) Uani 1 1 d . . . . . O5 O 0.60722(14) 1.1335(4) 0.59346(9) 0.0676(7) Uani 1 1 d . . . . . N3 N 0.58609(13) 1.2206(5) 0.54940(10) 0.0442(6) Uani 1 1 d . . . . . O4 O 0.56837(16) 1.4055(4) 0.54458(10) 0.0773(8) Uani 1 1 d . . . . . C7 C 0.56266(14) 0.7193(4) 0.35506(11) 0.0327(7) Uani 1 1 d . . . . . C8 C 0.57067(14) 0.8555(4) 0.40580(10) 0.0297(6) Uani 1 1 d . . . . . O6 O 0.21895(17) 0.5783(4) 0.37211(12) 0.0816(9) Uani 1 1 d . . . . . H6 H 0.2290 0.6683 0.3518 0.122 Uiso 1 1 calc R U . . . C1 C 0.41025(15) 0.2170(4) 0.25077(11) 0.0371(7) Uani 1 1 d . . . . . H1 H 0.4310 0.1643 0.2243 0.044 Uiso 1 1 calc R U . . . N2 N 0.23026(16) 0.1408(5) 0.34242(14) 0.0560(8) Uani 1 1 d . . . . . C5 C 0.39978(15) 0.4793(4) 0.31143(11) 0.0369(7) Uani 1 1 d . . . . . H5 H 0.4137 0.6098 0.3279 0.044 Uiso 1 1 calc R U . . . C3 C 0.32884(13) 0.1724(4) 0.30440(10) 0.0306(6) Uani 1 1 d . . . . . C11 C 0.58156(14) 1.0933(4) 0.49911(11) 0.0328(6) Uani 1 1 d . . . . . C2 C 0.36133(14) 0.0953(4) 0.26583(11) 0.0362(7) Uani 1 1 d . . . . . H2 H 0.3501 -0.0382 0.2502 0.043 Uiso 1 1 calc R U . . . C13 C 0.54286(15) 1.0584(4) 0.40242(11) 0.0370(7) Uani 1 1 d . . . . . H13 H 0.5203 1.1133 0.3683 0.044 Uiso 1 1 calc R U . . . C4 C 0.34972(15) 0.3672(4) 0.32783(12) 0.0389(7) Uani 1 1 d . . . . . H4 H 0.3300 0.4227 0.3546 0.047 Uiso 1 1 calc R U . . . C9 C 0.60448(15) 0.7749(5) 0.45646(11) 0.0404(7) Uani 1 1 d . . . . . H9 H 0.6240 0.6400 0.4588 0.049 Uiso 1 1 calc R U . . . C12 C 0.54831(15) 1.1798(5) 0.44914(11) 0.0386(7) Uani 1 1 d . . . . . H12 H 0.5300 1.3163 0.4470 0.046 Uiso 1 1 calc R U . . . C10 C 0.60956(16) 0.8932(5) 0.50386(12) 0.0428(7) Uani 1 1 d . . . . . H10 H 0.6315 0.8382 0.5381 0.051 Uiso 1 1 calc R U . . . C6 C 0.27275(15) 0.0419(5) 0.31802(12) 0.0381(7) Uani 1 1 d . . . . . C14 C 0.2301(2) 0.6599(7) 0.42486(16) 0.0837(13) Uani 1 1 d . . . . . H14A H 0.2706 0.7467 0.4327 0.126 Uiso 1 1 calc R U . . . H14B H 0.2361 0.5449 0.4508 0.126 Uiso 1 1 calc R U . . . H14C H 0.1915 0.7446 0.4277 0.126 Uiso 1 1 calc R U . . . H2R H 0.1978(18) 0.076(5) 0.3488(14) 0.065(12) Uiso 1 1 d . . . . . H2S H 0.2326(17) 0.274(6) 0.3511(13) 0.057(11) 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 Zn1 0.0361(3) 0.0282(3) 0.0288(3) 0.000 0.0145(2) 0.000 O2 0.0524(13) 0.0359(11) 0.0276(11) -0.0017(9) 0.0074(9) -0.0030(10) N1 0.0381(13) 0.0283(12) 0.0285(12) -0.0020(11) 0.0138(10) -0.0020(11) O3 0.0605(14) 0.0348(11) 0.0468(13) -0.0059(10) 0.0173(11) 0.0049(11) O1 0.0571(14) 0.0393(12) 0.0565(14) -0.0036(11) 0.0184(11) -0.0163(11) O5 0.0907(19) 0.0803(17) 0.0280(12) -0.0055(13) 0.0077(12) 0.0047(15) N3 0.0467(16) 0.0535(18) 0.0327(15) -0.0108(14) 0.0104(12) -0.0085(14) O4 0.125(2) 0.0499(15) 0.0530(15) -0.0166(13) 0.0149(15) 0.0160(16) C7 0.0350(16) 0.0337(16) 0.0339(16) -0.0020(14) 0.0170(13) -0.0084(14) C8 0.0323(15) 0.0310(15) 0.0278(14) -0.0011(13) 0.0112(12) -0.0061(13) O6 0.127(3) 0.0463(14) 0.095(2) 0.0031(16) 0.071(2) -0.0060(16) C1 0.0452(18) 0.0354(16) 0.0342(16) -0.0094(14) 0.0167(14) -0.0013(15) N2 0.0521(19) 0.0397(18) 0.089(2) 0.0026(17) 0.0412(18) -0.0090(16) C5 0.0459(18) 0.0314(15) 0.0387(16) -0.0098(14) 0.0208(14) -0.0085(14) C3 0.0311(15) 0.0312(15) 0.0284(15) 0.0043(13) 0.0053(12) -0.0020(13) C11 0.0354(15) 0.0366(16) 0.0277(14) -0.0064(14) 0.0105(12) -0.0068(14) C2 0.0428(17) 0.0267(14) 0.0393(16) -0.0021(14) 0.0108(13) -0.0034(14) C13 0.0448(17) 0.0371(16) 0.0274(15) 0.0020(14) 0.0058(13) 0.0018(15) C4 0.0445(17) 0.0395(17) 0.0398(17) -0.0102(15) 0.0242(14) -0.0083(15) C9 0.0504(19) 0.0333(16) 0.0372(17) 0.0005(15) 0.0100(14) 0.0048(15) C12 0.0473(18) 0.0321(16) 0.0367(17) 0.0004(14) 0.0113(14) 0.0048(14) C10 0.0546(19) 0.0420(17) 0.0284(15) 0.0032(15) 0.0041(14) 0.0013(16) C6 0.0364(17) 0.0407(18) 0.0373(17) 0.0069(15) 0.0094(14) -0.0049(15) C14 0.079(3) 0.097(3) 0.081(3) 0.011(3) 0.032(2) -0.021(3) _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 Zn1 O2 1.9512(18) . ? Zn1 O2 1.9513(18) 2_655 ? Zn1 N1 2.033(2) 2_655 ? Zn1 N1 2.033(2) . ? O2 C7 1.280(3) . ? N1 C1 1.335(3) . ? N1 C5 1.339(3) . ? O3 C7 1.235(3) . ? O1 C6 1.229(3) . ? O5 N3 1.212(3) . ? N3 O4 1.212(3) . ? N3 C11 1.478(3) . ? C7 C8 1.510(4) . ? C8 C9 1.381(4) . ? C8 C13 1.386(4) . ? O6 C14 1.385(4) . ? C1 C2 1.372(4) . ? N2 C6 1.324(4) . ? C5 C4 1.374(4) . ? C3 C4 1.377(4) . ? C3 C2 1.384(4) . ? C3 C6 1.502(4) . ? C11 C10 1.371(4) . ? C11 C12 1.378(4) . ? C13 C12 1.380(4) . ? C9 C10 1.385(4) . ? 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 O2 Zn1 O2 98.11(11) . 2_655 ? O2 Zn1 N1 121.38(8) . 2_655 ? O2 Zn1 N1 103.73(8) 2_655 2_655 ? O2 Zn1 N1 103.73(8) . . ? O2 Zn1 N1 121.38(8) 2_655 . ? N1 Zn1 N1 109.33(12) 2_655 . ? C7 O2 Zn1 114.32(17) . . ? C1 N1 C5 117.7(2) . . ? C1 N1 Zn1 123.73(17) . . ? C5 N1 Zn1 118.59(18) . . ? O4 N3 O5 123.5(3) . . ? O4 N3 C11 118.6(3) . . ? O5 N3 C11 117.9(3) . . ? O3 C7 O2 124.2(3) . . ? O3 C7 C8 119.8(3) . . ? O2 C7 C8 116.0(2) . . ? C9 C8 C13 119.5(2) . . ? C9 C8 C7 119.6(2) . . ? C13 C8 C7 120.8(2) . . ? N1 C1 C2 122.7(2) . . ? N1 C5 C4 122.6(3) . . ? C4 C3 C2 117.5(2) . . ? C4 C3 C6 123.7(2) . . ? C2 C3 C6 118.8(2) . . ? C10 C11 C12 122.5(3) . . ? C10 C11 N3 119.0(3) . . ? C12 C11 N3 118.5(3) . . ? C1 C2 C3 119.6(3) . . ? C12 C13 C8 120.7(3) . . ? C5 C4 C3 119.7(2) . . ? C8 C9 C10 120.6(3) . . ? C11 C12 C13 118.3(3) . . ? C11 C10 C9 118.5(3) . . ? O1 C6 N2 122.9(3) . . ? O1 C6 C3 119.8(3) . . ? N2 C6 C3 117.3(3) . . ? _refine_diff_density_max 0.364 _refine_diff_density_min -0.345 _refine_diff_density_rms 0.055 _shelx_res_file ; exp_6346.res created by SHELXL-2014/7 TITL exp_6346_a.res in C2/c CELL 0.71073 20.1428 6.2816 25.1031 90 104.399 90 ZERR 4 0.0011 0.0003 0.0013 0 0.005 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O Zn UNIT 112 112 24 48 4 OMIT -3 50.1 L.S. 10 ACTA BOND FMAP 2 PLAN 2 DFIX 0.86 0.02 O6 H6R DFIX 0.86 0.02 C14 H14T C14 H14R C14 H14S WGHT 0.028200 2.452100 FVAR 0.25389 ZN1 5 0.500000 0.595110 0.250000 10.50000 0.03614 0.02820 = 0.02883 0.00000 0.01447 0.00000 O2 4 0.526390 0.798674 0.310279 11.00000 0.05242 0.03590 = 0.02760 -0.00172 0.00741 -0.00300 N1 3 0.429328 0.407967 0.272591 11.00000 0.03809 0.02832 = 0.02853 -0.00204 0.01381 -0.00201 O3 4 0.589659 0.541568 0.358756 11.00000 0.06052 0.03478 = 0.04685 -0.00589 0.01727 0.00494 O1 4 0.267433 -0.147999 0.305908 11.00000 0.05713 0.03928 = 0.05651 -0.00363 0.01835 -0.01629 O5 4 0.607222 1.133483 0.593456 11.00000 0.09073 0.08032 = 0.02801 -0.00552 0.00772 0.00470 N3 3 0.586093 1.220646 0.549400 11.00000 0.04667 0.05352 = 0.03268 -0.01084 0.01042 -0.00847 O4 4 0.568374 1.405519 0.544584 11.00000 0.12507 0.04986 = 0.05302 -0.01664 0.01491 0.01598 C7 1 0.562660 0.719307 0.355057 11.00000 0.03498 0.03372 = 0.03389 -0.00198 0.01702 -0.00844 C8 1 0.570672 0.855536 0.405802 11.00000 0.03234 0.03098 = 0.02783 -0.00109 0.01120 -0.00609 O6 4 0.218947 0.578281 0.372115 11.00000 0.12714 0.04630 = 0.09451 0.00312 0.07103 -0.00601 AFIX 147 H6 2 0.228961 0.668297 0.351773 11.00000 -1.50000 AFIX 0 C1 1 0.410249 0.217028 0.250770 11.00000 0.04521 0.03536 = 0.03421 -0.00936 0.01672 -0.00126 AFIX 43 H1 2 0.430962 0.164279 0.224258 11.00000 -1.20000 AFIX 0 N2 3 0.230259 0.140778 0.342420 11.00000 0.05207 0.03974 = 0.08874 0.00258 0.04123 -0.00899 C5 1 0.399777 0.479257 0.311425 11.00000 0.04591 0.03136 = 0.03872 -0.00981 0.02078 -0.00853 AFIX 43 H5 2 0.413691 0.609776 0.327945 11.00000 -1.20000 AFIX 0 C3 1 0.328845 0.172395 0.304402 11.00000 0.03113 0.03123 = 0.02841 0.00427 0.00528 -0.00201 C11 1 0.581564 1.093341 0.499113 11.00000 0.03543 0.03663 = 0.02765 -0.00643 0.01054 -0.00683 C2 1 0.361335 0.095311 0.265833 11.00000 0.04283 0.02666 = 0.03928 -0.00208 0.01077 -0.00341 AFIX 43 H2 2 0.350083 -0.038248 0.250205 11.00000 -1.20000 AFIX 0 C13 1 0.542857 1.058434 0.402423 11.00000 0.04478 0.03707 = 0.02741 0.00199 0.00577 0.00181 AFIX 43 H13 2 0.520293 1.113344 0.368320 11.00000 -1.20000 AFIX 0 C4 1 0.349723 0.367224 0.327826 11.00000 0.04451 0.03953 = 0.03984 -0.01023 0.02417 -0.00829 AFIX 43 H4 2 0.330016 0.422711 0.354637 11.00000 -1.20000 AFIX 0 C9 1 0.604477 0.774907 0.456462 11.00000 0.05038 0.03327 = 0.03719 0.00048 0.01002 0.00479 AFIX 43 H9 2 0.624002 0.639993 0.458773 11.00000 -1.20000 AFIX 0 C12 1 0.548307 1.179761 0.449141 11.00000 0.04734 0.03214 = 0.03667 0.00036 0.01130 0.00481 AFIX 43 H12 2 0.530006 1.316340 0.446959 11.00000 -1.20000 AFIX 0 C10 1 0.609555 0.893238 0.503857 11.00000 0.05457 0.04203 = 0.02839 0.00324 0.00412 0.00132 AFIX 43 H10 2 0.631453 0.838197 0.538112 11.00000 -1.20000 AFIX 0 C6 1 0.272749 0.041938 0.318024 11.00000 0.03642 0.04070 = 0.03730 0.00689 0.00945 -0.00489 C14 1 0.230146 0.659876 0.424858 11.00000 0.07919 0.09682 = 0.08141 0.01132 0.03187 -0.02086 AFIX 137 H14A 2 0.270638 0.746702 0.432655 11.00000 -1.50000 H14B 2 0.236062 0.544878 0.450802 11.00000 -1.50000 H14C 2 0.191502 0.744608 0.427676 11.00000 -1.50000 AFIX 0 H2R 2 0.197776 0.076491 0.348845 11.00000 0.06525 H2S 2 0.232624 0.274001 0.351081 11.00000 0.05699 HKLF 4 REM exp_6346_a.res in C2/c REM R1 = 0.0406 for 2221 Fo > 4sig(Fo) and 0.0552 for all 2736 data REM 223 parameters refined using 0 restraints END WGHT 0.0310 2.0837 REM Highest difference peak 0.364, deepest hole -0.345, 1-sigma level 0.055 Q1 1 0.2633 0.5932 0.3965 11.00000 0.05 0.36 Q2 1 0.5269 0.5937 0.2154 11.00000 0.05 0.31 ; _shelx_res_checksum 9487 _shelx_hkl_file ; 0 0 3 0.55 0.76 0 0 3 -0.36 0.57 0 0 -3 0.45 0.66 0 0 -4 450.31 9.01 0 0 4 456.69 9.06 0 0 4 458.29 8.86 0 0 -5 2.71 1.19 0 0 5 2.23 1.14 0 0 5 4.81 1.51 0 0 -6 115.16 5.67 0 0 6 98.46 4.90 0 0 6 119.91 5.88 0 0 -7 17.75 2.68 0 0 7 25.75 3.46 0 0 7 9.60 2.10 0 0 8 19.26 3.07 0 0 -8 16.15 2.63 0 0 8 11.85 2.19 0 0 -9 1.00 1.26 0 0 9 2.09 1.46 0 0 9 2.51 2.10 0 0 10 805.16 16.94 0 0 -10 781.21 17.65 0 0 10 759.24 18.50 0 0 11 2.89 1.62 0 0 11 0.07 1.64 0 0 -11 2.57 1.45 0 0 12 511.68 16.64 0 0 12 521.63 14.68 0 0 13 6.47 2.94 0 0 14 870.11 23.53 0 0 15 4.21 3.12 0 0 15 7.45 5.52 0 0 16 803.25 24.34 0 0 16 767.69 29.96 0 0 17 0.04 3.72 0 0 17 0.89 2.90 0 0 18 474.74 19.40 0 0 18 456.60 24.63 0 0 19 3.67 3.07 0 0 19 19.79 7.39 0 0 20 1248.80 42.16 0 0 20 1318.37 33.42 0 0 21 18.32 7.52 0 0 21 7.54 3.85 0 0 22 275.05 15.90 0 0 22 275.22 20.93 0 0 23 7.79 5.59 0 0 23 1.41 2.00 0 0 24 52.12 7.26 0 0 24 42.69 9.28 0 0 25 5.52 5.07 0 0 25 1.60 2.05 0 0 26 11.48 4.01 0 0 26 15.48 6.26 0 0 27 0.73 1.99 0 0 27 6.05 5.57 0 0 28 20.17 7.71 0 0 29 14.00 6.85 0 0 30 25.64 7.94 0 -2 0 3.42 1.07 0 2 0 1.89 1.38 0 2 1 1021.57 21.48 0 2 -1 990.45 18.23 0 -2 1 1075.34 13.43 0 2 1 1007.59 20.34 0 2 2 294.01 11.59 0 2 -2 275.79 9.05 0 2 2 292.16 11.10 0 -2 2 294.84 7.56 0 2 -2 291.25 8.03 0 2 -3 19.89 2.42 0 2 3 15.19 2.88 0 2 3 17.73 3.16 0 -2 3 14.41 2.04 0 -2 -3 15.60 2.74 0 2 4 15.68 3.50 0 -2 -4 14.00 2.27 0 -2 -4 13.51 2.71 0 -2 4 13.03 2.04 0 2 -4 14.43 2.22 0 2 -5 444.79 11.97 0 2 5 426.44 15.89 0 -2 -5 438.61 12.35 0 -2 5 406.34 11.66 0 -2 -6 3.44 1.52 0 2 -6 1.54 1.18 0 2 6 3.87 3.41 0 2 -7 289.63 10.85 0 2 7 270.38 13.73 0 2 -8 1139.66 22.55 0 2 8 1086.92 28.73 0 2 -8 1179.00 13.41 0 2 9 3173.21 49.73 0 2 -9 3332.71 23.65 0 2 -9 3155.11 32.00 0 2 -10 56.01 3.31 0 2 -10 49.90 4.30 0 2 10 49.93 7.05 0 2 11 833.40 27.18 0 2 -11 831.01 13.34 0 2 -11 798.69 17.28 0 2 12 141.30 11.68 0 2 -12 138.20 7.52 0 2 -12 150.92 6.07 0 2 -13 2.34 1.67 0 2 -13 5.23 1.43 0 2 13 3.87 2.55 0 2 -14 0.03 1.47 0 2 -14 2.01 0.98 0 2 14 -0.46 3.00 0 2 15 223.66 15.36 0 2 -15 227.98 8.49 0 2 -15 225.22 10.60 0 2 16 6.90 3.78 0 2 -16 10.53 2.78 0 2 -16 11.30 2.08 0 2 -17 248.72 9.23 0 2 17 265.78 17.41 0 2 18 2.23 3.31 0 2 19 131.14 12.76 0 2 20 31.25 6.97 0 2 21 202.64 16.21 0 2 22 -1.86 3.11 0 2 23 139.22 13.78 0 2 24 1.96 2.84 0 2 25 63.73 9.65 0 2 26 2.32 3.16 0 2 27 34.84 7.39 0 2 28 23.23 6.21 0 2 29 84.27 10.85 0 2 30 3.44 3.30 0 2 31 0.50 3.01 0 2 32 12.60 4.37 0 4 0 1134.62 32.28 0 4 0 1149.99 28.63 0 -4 0 1113.00 15.78 0 4 1 445.40 19.84 0 4 1 452.96 18.58 0 -4 -1 442.96 10.46 0 -4 1 447.92 9.96 0 4 -1 432.12 17.12 0 4 2 88.70 8.90 0 4 2 89.87 8.65 0 -4 2 90.62 4.70 0 -4 -2 85.48 5.09 0 4 -2 86.63 7.46 0 4 3 9.82 3.42 0 -4 -3 12.77 2.15 0 4 3 13.33 3.80 0 4 -3 14.25 3.19 0 -4 3 11.82 1.88 0 4 -4 187.37 10.20 0 4 4 180.75 12.92 0 -4 4 183.48 7.37 0 4 4 199.85 12.88 0 4 -5 17.04 2.73 0 4 5 16.00 4.43 0 4 -5 24.78 3.75 0 4 -6 156.16 8.43 0 4 6 146.90 12.40 0 4 -6 163.95 8.42 0 4 -7 32.38 4.01 0 4 -7 27.36 3.47 0 4 7 39.35 6.86 0 4 -8 160.71 7.65 0 4 8 168.56 14.00 0 4 -9 53.65 4.13 0 4 9 63.28 9.03 0 4 -10 4.86 1.37 0 4 10 3.31 3.34 0 4 11 -0.17 3.68 0 4 -11 2.44 0.90 0 4 12 318.80 20.56 0 4 -12 333.20 7.57 0 4 13 105.33 12.14 0 4 -13 113.91 7.89 0 4 -14 20.43 3.44 0 4 14 21.56 6.25 0 4 15 147.45 14.58 0 4 -15 125.66 8.16 0 4 16 3.79 3.49 0 4 17 32.39 7.72 0 4 18 3.06 3.73 0 4 19 89.28 11.81 0 4 20 24.83 7.08 0 4 21 -0.61 4.02 0 4 22 7.09 4.33 0 4 23 0.27 3.20 0 4 24 42.42 9.17 0 4 25 16.78 5.88 0 4 26 13.25 5.74 0 6 0 164.13 14.72 0 6 0 145.41 11.89 0 6 1 3.06 3.35 0 6 -1 3.29 2.73 0 6 1 5.89 3.37 0 6 -1 0.32 2.58 0 6 -2 21.59 6.04 0 6 2 24.76 5.63 0 6 -2 36.71 5.76 0 6 2 20.42 5.24 0 6 -3 29.87 5.05 0 6 3 32.79 6.66 0 6 3 38.03 7.20 0 6 -3 26.52 6.61 0 6 4 193.60 14.98 0 6 -4 202.92 12.26 0 6 4 177.03 14.47 0 6 5 68.57 9.40 0 6 6 114.46 12.08 0 6 7 12.51 5.27 0 6 8 427.64 24.03 0 6 9 10.63 5.04 0 6 10 160.64 15.16 0 6 11 -6.03 4.45 0 6 12 57.88 9.76 0 6 13 -0.13 3.27 0 6 14 27.92 7.07 0 6 15 48.51 8.77 0 6 16 21.12 6.11 0 6 17 12.20 5.73 0 6 18 -0.85 3.35 0 6 19 2.90 2.97 0 8 -2 -8.82 4.33 0 8 -3 21.40 6.50 0 8 -4 1.74 4.58 0 8 -5 32.17 8.13 0 8 -6 -0.71 2.57 0 8 7 59.26 9.28 0 8 -7 58.86 10.26 0 8 -8 -1.04 3.07 0 8 8 1.60 2.96 0 8 9 22.27 5.76 0 8 10 -1.53 3.01 -1 1 30 69.39 12.45 -1 1 30 64.64 9.04 -1 -1 30 78.52 13.36 -1 -1 29 41.20 10.73 -1 1 29 29.61 8.53 -1 1 29 34.22 6.67 -1 1 28 39.15 9.97 -1 1 28 59.07 8.58 -1 -1 28 46.07 10.07 -1 1 27 6.84 5.47 -1 1 27 -8.80 3.92 -1 -1 27 -4.99 5.96 -1 1 26 20.14 5.07 -1 -1 26 17.10 6.39 -1 1 25 11.39 6.49 -1 1 25 23.52 5.72 -1 -1 25 17.22 7.42 -1 1 24 30.22 6.08 -1 -1 24 37.92 5.52 -1 -1 24 21.16 7.69 -1 1 23 1.44 2.81 -1 -1 23 5.91 2.57 -1 -1 22 293.23 13.94 -1 1 22 290.45 18.05 -1 -1 22 283.86 21.67 -1 -1 21 22.51 7.19 -1 1 21 27.75 5.95 -1 -1 21 20.55 3.86 -1 1 20 11.31 4.34 -1 -1 20 18.73 6.94 -1 -1 20 11.75 3.14 -1 -1 19 470.36 16.64 -1 1 19 471.29 21.66 -1 -1 19 469.09 25.97 -1 1 18 141.58 11.85 -1 -1 18 146.07 9.09 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4.66 1 1 -8 41.52 4.74 -1 -1 8 46.92 2.89 -1 -1 8 41.75 2.61 1 1 -8 41.98 2.84 1 1 -7 717.85 9.98 1 1 -7 699.90 17.75 1 1 -7 752.23 17.05 -1 -1 7 722.99 17.71 -1 -1 7 740.94 9.70 1 -1 -7 762.06 17.86 -1 1 7 686.10 18.54 1 1 -7 685.65 10.22 1 1 -6 60.36 2.75 1 -1 -6 54.60 4.69 -1 1 6 47.70 4.82 -1 -1 6 53.21 4.69 1 1 -6 66.74 4.83 1 1 -6 64.82 5.30 1 1 -5 796.50 15.59 1 1 -5 795.08 17.46 -1 -1 5 754.90 15.95 1 -1 -5 795.09 16.78 -1 1 5 765.67 17.74 1 1 -5 773.36 8.75 -1 -1 4 1656.18 21.45 1 1 -4 1704.29 21.42 -1 1 4 1679.84 24.59 1 -1 -4 1670.27 23.17 -1 1 3 3.08 1.74 -1 -1 3 0.80 1.08 1 1 -3 1.74 0.92 1 -1 -2 2300.00 24.01 -1 -1 2 2324.23 21.73 1 1 -2 2357.01 22.23 1 1 -1 190.70 4.97 -1 1 1 189.62 7.20 -1 -1 1 188.87 6.10 1 -1 -1 197.50 6.94 -1 -1 1 184.61 4.99 1 1 -1 196.73 6.12 -1 -1 0 56.34 3.17 1 1 0 64.58 3.40 -1 -1 -1 818.03 13.15 1 1 1 842.36 13.65 -1 -1 -2 2066.75 16.47 1 1 2 2057.64 23.77 -1 -1 -2 2091.46 23.00 1 1 2 2065.40 16.60 1 1 3 2005.28 25.30 -1 -1 -3 2030.86 24.13 -1 1 -4 89.68 5.74 1 1 4 83.00 5.71 -1 -1 -4 90.03 5.55 1 1 5 400.85 13.07 -1 1 -5 412.33 10.11 -1 -1 -5 393.83 11.96 -1 1 -5 411.39 12.48 1 -1 6 9.92 2.75 -1 1 -6 14.33 1.82 -1 1 -6 12.94 2.20 -1 1 -6 20.77 3.22 1 1 6 15.42 3.00 -1 -1 -6 16.39 2.66 1 1 7 119.81 8.02 -1 -1 -7 124.35 7.34 1 -1 7 113.42 8.50 -1 1 -7 130.30 5.52 -1 1 -7 121.61 6.36 -1 1 -7 122.40 7.46 -1 1 -8 138.56 6.06 1 1 8 126.73 8.58 -1 1 -8 128.27 6.73 1 -1 8 123.12 9.22 1 -1 8 134.07 6.05 -1 1 -9 47.49 3.80 1 1 9 57.23 6.60 1 -1 9 45.96 6.74 -1 1 -9 49.69 4.67 1 -1 9 51.55 4.02 1 1 10 2743.02 42.14 -1 1 -10 2878.71 30.17 -1 1 -10 2743.58 34.84 1 -1 10 2683.20 46.82 -1 1 -11 9.25 2.02 -1 1 -11 11.11 2.86 1 -1 11 13.48 2.30 1 1 11 5.95 2.99 1 -1 11 11.70 2.42 1 -1 11 8.93 4.01 1 -1 12 8.46 2.09 -1 1 -12 5.32 1.63 -1 1 -12 4.49 2.47 1 -1 12 5.29 3.25 1 -1 12 5.82 1.68 1 1 12 6.84 2.87 1 -1 13 -0.26 1.21 1 -1 13 0.10 0.98 1 1 13 0.24 2.27 1 -1 13 0.68 3.52 -1 1 -13 0.79 1.60 -1 1 -13 0.95 1.34 1 -1 14 68.04 9.61 1 -1 14 57.55 5.38 1 1 14 61.35 7.50 1 1 15 9.00 3.72 1 -1 15 5.85 2.08 1 -1 15 2.96 4.23 1 -1 16 182.34 15.47 1 -1 16 211.31 11.00 1 1 16 206.46 14.10 1 1 17 20.43 5.25 1 -1 17 13.53 3.14 1 -1 17 17.40 6.25 1 1 18 178.88 13.57 1 -1 18 178.57 16.02 1 -1 18 199.32 11.29 1 -1 19 318.47 21.64 1 1 19 358.51 19.33 1 -1 19 337.29 15.01 1 -1 20 11.92 3.36 1 -1 20 4.02 4.69 1 1 20 2.67 2.67 1 -1 21 4.34 4.40 1 1 21 6.56 3.83 1 -1 21 5.58 2.49 1 1 22 18.64 5.22 1 -1 22 22.40 7.74 1 1 23 2.06 3.03 1 -1 23 -0.39 4.48 1 1 24 2.16 2.69 1 -1 24 10.89 6.64 1 1 25 19.22 7.53 1 1 25 6.41 3.33 1 -1 25 15.73 6.64 1 -1 26 -2.01 5.90 1 1 26 7.89 5.98 1 1 27 12.51 4.44 1 -1 27 6.74 5.18 1 1 27 10.49 5.97 1 -1 28 43.78 10.77 1 1 28 58.45 11.87 1 1 28 38.56 7.24 1 1 29 13.69 6.73 1 1 29 16.81 4.83 1 -1 29 5.33 6.15 1 1 30 42.04 7.26 -1 3 30 5.53 4.10 -1 3 29 12.64 5.49 -1 3 28 13.70 5.28 -1 3 27 100.62 12.84 -1 3 26 17.29 5.88 -1 3 25 77.72 10.95 -1 3 24 44.13 8.57 -1 3 23 220.23 18.15 -1 3 22 158.04 15.23 -1 3 21 148.89 14.92 -1 3 20 12.07 4.92 -1 3 19 306.55 20.68 -1 3 18 59.45 9.60 -1 3 17 337.12 21.21 1 3 -17 319.79 11.15 1 3 -16 55.14 4.68 -1 3 16 78.01 10.54 -1 3 15 307.02 19.59 1 3 -15 301.67 10.42 1 3 -14 19.02 2.79 -1 3 14 6.76 4.10 -1 3 13 622.59 26.97 1 3 -13 596.58 14.76 -1 3 12 0.09 3.63 1 3 -12 0.81 1.14 1 3 -11 371.12 11.58 -1 3 11 390.41 20.49 -1 3 10 126.32 11.65 -1 3 9 255.84 15.77 1 3 -9 260.36 5.65 -1 -3 9 267.05 12.41 -1 3 8 253.15 15.50 -1 -3 8 261.86 11.75 1 3 -8 261.02 6.55 -1 3 7 598.96 23.25 -1 -3 7 588.59 16.85 1 3 -7 616.76 11.37 1 3 -7 659.79 17.45 1 3 -6 66.88 4.16 -1 3 6 53.91 7.01 1 3 -6 62.07 5.29 -1 -3 6 58.73 5.23 1 3 -5 1024.44 20.72 -1 3 5 1013.02 28.38 -1 -3 5 986.98 19.98 1 3 -5 985.15 17.17 -1 3 4 189.87 11.43 -1 3 4 193.36 12.16 -1 -3 4 188.93 8.43 1 3 -4 194.01 8.18 1 3 -4 187.07 8.49 -1 -3 3 322.02 10.48 -1 3 3 327.81 15.29 1 3 -3 352.57 11.29 1 3 -3 312.37 11.14 -1 3 3 322.89 15.04 -1 3 2 98.79 8.29 -1 -3 2 98.26 5.68 1 3 -2 100.33 6.64 1 -3 -2 94.43 4.05 -1 3 2 99.93 8.51 1 3 -1 2.97 1.96 -1 3 1 2.39 2.18 -1 -3 1 1.38 1.14 -1 3 1 0.96 1.95 -1 3 0 900.81 22.78 -1 -3 0 884.62 17.38 1 3 0 897.06 21.60 1 3 1 117.07 8.23 -1 3 -1 116.33 7.90 1 -3 1 110.24 3.63 -1 -3 -1 106.92 6.28 1 3 2 -0.08 1.51 1 3 2 1.21 2.03 -1 3 -2 1.94 1.66 1 3 3 35.10 5.16 1 3 3 34.12 4.60 -1 3 -3 39.36 3.25 1 3 4 135.70 8.79 1 3 4 139.88 10.18 -1 3 -4 145.80 6.55 1 3 5 61.42 7.22 -1 3 -5 57.02 4.46 -1 3 -6 23.71 3.05 1 3 6 19.71 4.65 -1 -3 -7 430.32 13.42 1 3 7 424.81 19.43 -1 3 -7 454.13 13.59 1 3 8 60.67 8.01 -1 3 -8 68.49 5.61 -1 -3 -8 68.28 5.40 -1 -3 -9 556.73 15.42 1 3 9 537.20 22.97 1 3 10 89.41 10.19 -1 -3 -10 97.04 6.59 -1 3 -11 368.97 13.87 -1 -3 -11 374.52 13.02 1 3 11 370.91 20.14 -1 3 -11 398.45 9.54 -1 3 -12 125.60 5.47 1 3 12 117.56 11.57 -1 3 -12 117.38 7.87 -1 3 -13 34.67 2.96 -1 3 -13 33.21 4.63 1 3 13 33.42 7.44 1 3 14 11.72 5.28 -1 3 -14 10.98 1.81 -1 3 -14 8.46 2.56 1 3 15 56.90 8.88 -1 3 -15 44.97 5.36 1 3 16 -1.39 3.96 -1 3 -16 2.27 1.88 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-24 -2 8 10.03 7.30 -24 2 8 9.78 5.16 -24 -2 7 2.82 4.08 -24 2 7 17.95 7.13 -24 -2 7 4.38 5.55 -24 2 7 6.17 4.74 -24 -2 6 -12.52 5.55 -24 -2 6 -8.21 5.95 -24 2 6 2.00 3.24 -24 -2 5 2.09 3.17 -24 2 5 -6.38 5.45 -24 -2 5 5.09 4.00 -24 2 5 -7.24 5.00 -24 -2 4 -9.23 5.31 -24 2 4 0.06 4.05 -24 -2 4 -5.56 6.32 -24 2 4 2.13 4.22 -24 -2 3 2.77 3.84 -24 2 3 9.04 5.97 -24 -2 3 15.46 7.32 -24 2 3 2.68 3.40 -24 -2 2 -6.18 5.11 -24 2 2 5.36 5.40 -24 -2 2 8.83 7.53 -24 2 2 6.34 4.60 -24 -2 1 35.13 9.07 -24 2 1 50.76 11.55 -24 2 1 45.25 9.30 -24 -2 0 -8.92 5.61 -24 2 0 -4.96 4.33 -24 -2 -1 8.53 6.08 -24 2 -1 15.26 5.49 -24 -2 -2 -2.99 4.52 -24 2 -2 3.05 4.01 -24 2 -3 14.96 6.37 -24 2 -4 2.59 3.29 -24 2 -5 20.05 6.98 -25 1 18 8.02 5.26 -25 1 17 3.91 3.93 -25 1 16 10.17 5.26 -25 1 15 5.47 4.94 -25 1 15 -3.74 4.13 -25 1 14 34.27 8.05 -25 1 14 43.51 9.62 -25 1 13 5.42 4.67 -25 1 13 -3.43 5.04 -25 1 12 22.07 6.93 -25 -1 12 27.84 8.78 -25 1 12 26.19 7.41 -25 1 11 6.81 4.77 -25 -1 11 -2.93 5.38 -25 1 11 2.18 3.74 -25 1 10 42.63 9.18 -25 -1 10 42.47 10.26 -25 1 10 38.19 9.32 -25 -1 9 9.63 4.46 -25 1 9 15.15 6.42 -25 -1 9 21.28 7.33 -25 1 9 5.80 5.81 -25 -1 8 33.86 8.38 -25 1 8 45.29 9.69 -25 -1 8 48.31 11.52 -25 1 8 26.30 8.23 -25 -1 7 12.35 5.90 -25 1 7 13.85 6.51 -25 -1 7 26.62 8.22 -25 1 7 23.86 8.13 -25 -1 6 23.95 6.97 -25 1 6 30.74 8.73 -25 -1 6 46.37 10.52 -25 1 6 27.53 8.78 -25 -1 5 19.56 6.43 -25 1 5 10.54 6.05 -25 -1 5 14.72 6.62 -25 1 5 17.65 7.40 -25 -1 4 8.91 6.48 -25 1 4 15.76 7.01 -25 -1 4 11.63 7.03 -25 1 4 5.01 5.38 -25 -1 3 16.34 6.12 -25 1 3 19.53 7.83 -25 1 3 3.07 4.69 -25 -1 2 17.78 6.71 -25 1 2 38.78 9.94 -25 1 2 33.74 9.19 -25 -1 1 0.95 4.08 -25 1 1 3.62 3.74 -25 -1 0 2.31 5.38 -25 1 0 1.31 3.15 -25 1 -1 9.83 5.63 -25 1 -2 19.15 8.22 -26 0 11 3.08 4.33 -26 0 10 7.90 4.33 -26 0 9 -1.61 3.03 -26 0 9 -4.17 5.87 -26 0 8 19.86 7.05 -26 0 8 31.17 9.44 -26 0 7 4.76 4.28 -26 0 7 4.92 6.06 -26 0 6 4.15 4.74 -26 0 5 7.84 5.12 -26 0 4 19.69 7.58 -26 0 3 -4.12 5.35 -26 2 15 3.65 3.80 -26 2 14 6.06 4.68 -26 -2 5 7.33 5.20 -26 -2 4 -14.04 5.87 -26 -2 3 -2.13 4.08 -27 1 12 -7.54 4.87 -27 1 11 9.39 5.25 -27 -1 7 12.30 6.20 -27 -1 6 18.44 6.64 0 0 0 0.00 0.00 TITL exp_6346 in C2/c REM C2/c (#15 in standard setting) CELL 0.71073 20.142835 6.281624 25.103152 90.0000 104.3991 90.0000 ZERR 4.00 0.001102 0.000247 0.001264 0.0000 0.0054 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O Zn UNIT 108.00 104.00 20.00 32.00 4.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 90312