data_2 _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C15 H13 Cu N3 O S' _chemical_formula_weight 346.88 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' 'Cu' 'Cu' 0.3201 1.2651 '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' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' _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+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 6.9831(12) _cell_length_b 15.3420(10) _cell_length_c 13.3330(10) _cell_angle_alpha 90 _cell_angle_beta 91.8730(10) _cell_angle_gamma 90 _cell_volume 1427.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 1253 _cell_measurement_theta_min 2.6 _cell_measurement_theta_max 25.9 _exptl_crystal_description block _exptl_crystal_colour blue _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.614 _exptl_crystal_F_000 708 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.150 _exptl_absorpt_coefficient_mu 1.677 _shelx_estimated_absorpt_T_min 0.752 _shelx_estimated_absorpt_T_max 0.787 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7453 _exptl_absorpt_correction_T_max 0.7789 _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_absorpt_special_details ? _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'SMART CCD area-detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 8002 _diffrn_reflns_av_unetI/netI 0.1628 _diffrn_reflns_av_R_equivalents 0.1392 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.024 _diffrn_reflns_theta_max 25.495 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_point_group_measured_fraction_full 0.991 _reflns_number_total 2639 _reflns_number_gt 1418 _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 SMART _computing_cell_refinement SMART _computing_data_reduction SAINT _computing_structure_solution SHELXS-97 _computing_structure_refinement SHELXL-97 _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _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^)+(0.0649P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 2639 _refine_ls_number_parameters 191 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1538 _refine_ls_R_factor_gt 0.0767 _refine_ls_wR_factor_ref 0.1490 _refine_ls_wR_factor_gt 0.1278 _refine_ls_goodness_of_fit_ref 0.984 _refine_ls_restrained_S_all 0.984 _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 Cu1 Cu 0.33740(11) 0.60696(5) 0.57006(5) 0.0336(3) Uani 1 1 d . . . . . S1 S 0.5018(4) 0.89702(13) 0.54499(16) 0.0817(8) Uani 1 1 d . . . . . O1 O 0.2588(6) 0.5818(3) 0.4358(3) 0.0362(11) Uani 1 1 d . . . . . N2 N 0.2997(6) 0.4894(3) 0.6151(3) 0.0285(12) Uani 1 1 d . . . . . N1 N 0.4161(7) 0.6253(3) 0.7145(4) 0.0352(13) Uani 1 1 d . . . . . N3 N 0.3759(9) 0.7276(4) 0.5333(4) 0.0577(18) Uani 1 1 d . . . . . C7 C 0.2469(8) 0.4244(4) 0.5592(5) 0.0345(16) Uani 1 1 d . . . . . H7 H 0.239319 0.370086 0.589781 0.041 Uiso 1 1 calc R U . . . C9 C 0.2074(7) 0.5067(4) 0.3993(5) 0.0319(16) Uani 1 1 d . . . . . C12 C 0.0863(9) 0.3456(5) 0.3094(5) 0.0451(18) Uani 1 1 d . . . . . C8 C 0.1999(8) 0.4288(4) 0.4556(4) 0.0310(15) Uani 1 1 d . . . . . C5 C 0.3978(9) 0.5551(4) 0.7733(5) 0.0368(16) Uani 1 1 d . . . . . C1 C 0.4801(9) 0.6992(4) 0.7583(5) 0.0388(17) Uani 1 1 d . . . . . H1 H 0.491782 0.748230 0.717961 0.047 Uiso 1 1 calc R U . . . C10 C 0.1569(8) 0.5006(4) 0.2973(5) 0.0378(16) Uani 1 1 d . . . . . H10 H 0.163334 0.550301 0.257715 0.045 Uiso 1 1 calc R U . . . C6 C 0.3418(9) 0.4732(4) 0.7211(4) 0.0368(16) Uani 1 1 d . . . . . H6A H 0.445095 0.431109 0.728164 0.044 Uiso 1 1 calc R U . . . H6B H 0.229631 0.448724 0.751675 0.044 Uiso 1 1 calc R U . . . C13 C 0.1392(9) 0.3506(5) 0.4091(5) 0.0469(19) Uani 1 1 d . . . . . H13 H 0.134871 0.300179 0.447749 0.056 Uiso 1 1 calc R U . . . C2 C 0.5295(10) 0.7074(5) 0.8588(5) 0.051(2) Uani 1 1 d . . . . . H2 H 0.580251 0.758855 0.885227 0.061 Uiso 1 1 calc R U . . . C15 C 0.4287(11) 0.7964(5) 0.5380(5) 0.0450(19) Uani 1 1 d . . . . . C11 C 0.0982(9) 0.4237(5) 0.2536(5) 0.0481(19) Uani 1 1 d . . . . . H11 H 0.065379 0.422941 0.185444 0.058 Uiso 1 1 calc R U . . . C14 C 0.0212(11) 0.2606(5) 0.2595(6) 0.071(2) Uani 1 1 d . . . . . H14A H 0.047853 0.212751 0.304200 0.106 Uiso 1 1 calc R U . . . H14B H 0.088876 0.252350 0.198661 0.106 Uiso 1 1 calc R U . . . H14C H -0.113926 0.263224 0.244161 0.106 Uiso 1 1 calc R U . . . C3 C 0.5000(13) 0.6358(5) 0.9175(5) 0.067(2) Uani 1 1 d . . . . . H3 H 0.526633 0.638637 0.986272 0.080 Uiso 1 1 calc R U . . . C4 C 0.4315(11) 0.5600(5) 0.8757(5) 0.059(2) Uani 1 1 d . . . . . H4 H 0.407828 0.512015 0.916050 0.071 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0416(5) 0.0259(5) 0.0328(4) 0.0010(4) -0.0042(3) -0.0001(4) S1 0.145(2) 0.0367(12) 0.0627(14) 0.0030(11) -0.0047(14) -0.0298(14) O1 0.043(3) 0.031(3) 0.035(2) 0.000(2) -0.002(2) -0.003(2) N2 0.023(3) 0.031(3) 0.032(3) 0.005(3) 0.002(2) -0.002(2) N1 0.041(3) 0.025(3) 0.040(3) -0.001(3) 0.002(3) 0.004(3) N3 0.098(5) 0.028(4) 0.045(4) 0.002(3) -0.020(3) -0.005(4) C7 0.022(3) 0.032(4) 0.050(4) 0.005(3) 0.006(3) 0.000(3) C9 0.013(3) 0.041(5) 0.043(4) -0.003(4) 0.001(3) 0.005(3) C12 0.033(4) 0.053(5) 0.051(5) -0.020(4) 0.010(3) -0.007(4) C8 0.028(4) 0.029(4) 0.036(4) -0.005(3) 0.003(3) -0.001(3) C5 0.036(4) 0.037(4) 0.038(4) -0.002(3) -0.001(3) 0.002(3) C1 0.045(4) 0.030(4) 0.040(4) 0.006(3) -0.001(3) 0.004(3) C10 0.033(4) 0.041(4) 0.039(4) -0.003(4) 0.002(3) 0.004(3) C6 0.037(4) 0.036(4) 0.038(4) 0.009(3) 0.000(3) 0.005(3) C13 0.053(5) 0.038(5) 0.051(5) -0.004(4) 0.008(4) -0.002(4) C2 0.069(5) 0.045(5) 0.037(4) -0.010(4) -0.008(4) 0.007(4) C15 0.075(5) 0.035(5) 0.024(4) 0.003(3) -0.010(3) 0.001(4) C11 0.042(4) 0.065(6) 0.037(4) -0.009(4) 0.001(3) 0.008(4) C14 0.092(6) 0.050(5) 0.070(6) -0.033(4) 0.004(5) -0.015(5) C3 0.118(7) 0.054(5) 0.028(4) -0.006(4) -0.013(4) 0.002(5) C4 0.097(6) 0.054(5) 0.026(4) 0.003(4) -0.002(4) -0.013(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_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O1 1.895(4) . ? Cu1 N2 1.921(5) . ? Cu1 N3 1.936(6) . ? Cu1 N1 2.004(5) . ? S1 C15 1.628(8) . ? O1 C9 1.297(7) . ? N2 C7 1.292(7) . ? N2 C6 1.456(7) . ? N1 C5 1.341(8) . ? N1 C1 1.346(7) . ? N3 C15 1.118(8) . ? C7 C8 1.410(8) . ? C7 H7 0.9300 . ? C9 C10 1.397(8) . ? C9 C8 1.413(8) . ? C12 C13 1.370(9) . ? C12 C11 1.415(10) . ? C12 C14 1.526(9) . ? C8 C13 1.410(9) . ? C5 C4 1.379(8) . ? C5 C6 1.484(8) . ? C1 C2 1.378(8) . ? C1 H1 0.9300 . ? C10 C11 1.372(8) . ? C10 H10 0.9300 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C13 H13 0.9300 . ? C2 C3 1.369(9) . ? C2 H2 0.9300 . ? C11 H11 0.9300 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C3 C4 1.370(10) . ? C3 H3 0.9300 . ? C4 H4 0.9300 . ? 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 O1 Cu1 N2 93.73(19) . . ? O1 Cu1 N3 89.7(2) . . ? N2 Cu1 N3 176.4(2) . . ? O1 Cu1 N1 176.10(19) . . ? N2 Cu1 N1 82.4(2) . . ? N3 Cu1 N1 94.2(2) . . ? C9 O1 Cu1 127.1(4) . . ? C7 N2 C6 118.2(5) . . ? C7 N2 Cu1 125.8(4) . . ? C6 N2 Cu1 116.0(4) . . ? C5 N1 C1 117.3(5) . . ? C5 N1 Cu1 114.9(4) . . ? C1 N1 Cu1 127.7(4) . . ? C15 N3 Cu1 159.4(6) . . ? N2 C7 C8 125.5(6) . . ? N2 C7 H7 117.3 . . ? C8 C7 H7 117.3 . . ? O1 C9 C10 118.9(6) . . ? O1 C9 C8 124.5(6) . . ? C10 C9 C8 116.6(6) . . ? C13 C12 C11 116.4(6) . . ? C13 C12 C14 122.5(7) . . ? C11 C12 C14 121.1(7) . . ? C13 C8 C7 116.6(6) . . ? C13 C8 C9 120.1(6) . . ? C7 C8 C9 123.3(6) . . ? N1 C5 C4 121.3(6) . . ? N1 C5 C6 115.7(5) . . ? C4 C5 C6 123.0(6) . . ? N1 C1 C2 124.6(6) . . ? N1 C1 H1 117.7 . . ? C2 C1 H1 117.7 . . ? C11 C10 C9 122.2(6) . . ? C11 C10 H10 118.9 . . ? C9 C10 H10 118.9 . . ? N2 C6 C5 110.6(5) . . ? N2 C6 H6A 109.5 . . ? C5 C6 H6A 109.5 . . ? N2 C6 H6B 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 108.1 . . ? C12 C13 C8 122.8(7) . . ? C12 C13 H13 118.6 . . ? C8 C13 H13 118.6 . . ? C3 C2 C1 116.5(7) . . ? C3 C2 H2 121.8 . . ? C1 C2 H2 121.8 . . ? N3 C15 S1 179.0(8) . . ? C10 C11 C12 121.8(6) . . ? C10 C11 H11 119.1 . . ? C12 C11 H11 119.1 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C2 C3 C4 120.3(6) . . ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? C3 C4 C5 119.7(7) . . ? C3 C4 H4 120.1 . . ? C5 C4 H4 120.1 . . ? _refine_diff_density_max 0.437 _refine_diff_density_min -0.380 _refine_diff_density_rms 0.095 _shelx_res_file ; TITL a_pl_a.res in P2(1)/n a_pl.res created by SHELXL-2018/3 at 09:35:53 on 30-Mar-2022 CELL 0.71073 6.9831 15.342 13.333 90 91.873 90 ZERR 4 0.0012 0.001 0.001 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cu N O S UNIT 60 52 4 12 4 4 OMIT -3.00 51.00 L.S. 8 ACTA BOND $H FMAP 2 PLAN 0 LIST 4 SIZE 0.18 0.17 0.15 TEMP 25 WGHT 0.064900 FVAR 0.33669 CU1 3 0.337398 0.606963 0.570058 11.00000 0.04164 0.02588 = 0.03285 0.00104 -0.00421 -0.00009 S1 6 0.501773 0.897023 0.544993 11.00000 0.14509 0.03665 = 0.06270 0.00301 -0.00472 -0.02982 O1 5 0.258814 0.581755 0.435814 11.00000 0.04270 0.03079 = 0.03491 -0.00026 -0.00163 -0.00298 N2 4 0.299701 0.489448 0.615053 11.00000 0.02302 0.03093 = 0.03151 0.00507 0.00183 -0.00202 N1 4 0.416060 0.625251 0.714456 11.00000 0.04069 0.02478 = 0.04003 -0.00143 0.00175 0.00375 N3 4 0.375874 0.727646 0.533339 11.00000 0.09816 0.02800 = 0.04534 0.00249 -0.02034 -0.00520 C7 1 0.246913 0.424382 0.559153 11.00000 0.02231 0.03153 = 0.04995 0.00495 0.00563 0.00028 AFIX 43 H7 2 0.239319 0.370086 0.589781 11.00000 -1.20000 AFIX 0 C9 1 0.207379 0.506663 0.399339 11.00000 0.01256 0.04067 = 0.04261 -0.00290 0.00078 0.00536 C12 1 0.086270 0.345561 0.309404 11.00000 0.03254 0.05250 = 0.05084 -0.02025 0.01004 -0.00709 C8 1 0.199861 0.428785 0.455635 11.00000 0.02796 0.02932 = 0.03584 -0.00499 0.00297 -0.00096 C5 1 0.397788 0.555100 0.773343 11.00000 0.03580 0.03671 = 0.03783 -0.00223 -0.00095 0.00227 C1 1 0.480087 0.699200 0.758318 11.00000 0.04525 0.03039 = 0.04045 0.00618 -0.00136 0.00378 AFIX 43 H1 2 0.491782 0.748230 0.717961 11.00000 -1.20000 AFIX 0 C10 1 0.156922 0.500567 0.297343 11.00000 0.03277 0.04149 = 0.03909 -0.00347 0.00162 0.00374 AFIX 43 H10 2 0.163334 0.550301 0.257715 11.00000 -1.20000 AFIX 0 C6 1 0.341789 0.473153 0.721104 11.00000 0.03666 0.03551 = 0.03824 0.00860 -0.00006 0.00514 AFIX 23 H6A 2 0.445095 0.431109 0.728164 11.00000 -1.20000 H6B 2 0.229631 0.448724 0.751675 11.00000 -1.20000 AFIX 0 C13 1 0.139177 0.350562 0.409103 11.00000 0.05278 0.03766 = 0.05072 -0.00437 0.00783 -0.00163 AFIX 43 H13 2 0.134871 0.300179 0.447749 11.00000 -1.20000 AFIX 0 C2 1 0.529527 0.707403 0.858764 11.00000 0.06946 0.04462 = 0.03682 -0.00990 -0.00793 0.00742 AFIX 43 H2 2 0.580251 0.758855 0.885227 11.00000 -1.20000 AFIX 0 C15 1 0.428736 0.796353 0.538015 11.00000 0.07547 0.03515 = 0.02367 0.00254 -0.00975 0.00109 C11 1 0.098205 0.423692 0.253603 11.00000 0.04229 0.06508 = 0.03674 -0.00917 0.00052 0.00803 AFIX 43 H11 2 0.065379 0.422941 0.185444 11.00000 -1.20000 AFIX 0 C14 1 0.021237 0.260592 0.259476 11.00000 0.09243 0.04979 = 0.06962 -0.03301 0.00443 -0.01532 AFIX 137 H14A 2 0.047853 0.212751 0.304200 11.00000 -1.50000 H14B 2 0.088876 0.252350 0.198661 11.00000 -1.50000 H14C 2 -0.113926 0.263224 0.244161 11.00000 -1.50000 AFIX 0 C3 1 0.500022 0.635795 0.917548 11.00000 0.11793 0.05397 = 0.02808 -0.00629 -0.01286 0.00204 AFIX 43 H3 2 0.526633 0.638637 0.986272 11.00000 -1.20000 AFIX 0 C4 1 0.431504 0.559986 0.875654 11.00000 0.09709 0.05396 = 0.02596 0.00315 -0.00212 -0.01268 AFIX 43 H4 2 0.407828 0.512015 0.916050 11.00000 -1.20000 AFIX 0 HKLF 4 REM a_pl_a.res in P2(1)/n REM wR2 = 0.1490, GooF = S = 0.984, Restrained GooF = 0.984 for all data REM R1 = 0.0767 for 1418 Fo > 4sig(Fo) and 0.1538 for all 2639 data REM 191 parameters refined using 0 restraints END WGHT 0.0649 0.0000 REM Highest difference peak 0.437, deepest hole -0.380, 1-sigma level 0.095 Q1 1 0.3620 0.6041 0.4578 11.00000 0.05 0.44 Q2 1 0.3846 0.6815 0.5597 11.00000 0.05 0.42 Q3 1 0.0983 0.4064 0.4458 11.00000 0.05 0.41 Q4 1 0.0352 0.2985 0.2772 11.00000 0.05 0.37 Q5 1 0.4543 0.6064 0.6777 11.00000 0.05 0.36 Q6 1 0.4051 0.7358 0.5580 11.00000 0.05 0.35 Q7 1 0.0764 0.3638 0.3980 11.00000 0.05 0.34 Q8 1 0.4662 0.6261 0.7158 11.00000 0.05 0.34 Q9 1 0.0323 0.4137 0.2512 11.00000 0.05 0.33 Q10 1 0.4658 0.5644 0.7679 11.00000 0.05 0.32 Q11 1 0.4985 0.7213 0.7402 11.00000 0.05 0.31 Q12 1 0.4930 0.6775 0.8892 11.00000 0.05 0.30 Q13 1 0.3225 0.5431 0.5935 11.00000 0.05 0.30 Q14 1 0.5239 0.6960 0.8189 11.00000 0.05 0.30 Q15 1 0.1833 0.7323 0.5160 11.00000 0.05 0.29 Q16 1 0.6277 0.8581 0.5186 11.00000 0.05 0.29 Q17 1 0.4419 0.6557 0.6812 11.00000 0.05 0.29 Q18 1 -0.0037 0.3045 0.2073 11.00000 0.05 0.28 Q19 1 -0.2130 0.2208 0.3072 11.00000 0.05 0.27 Q20 1 -0.0629 0.2249 0.3009 11.00000 0.05 0.27 ; _shelx_res_checksum 55715 _shelx_hkl_file ; -1 0 0 0.60 0.50 -2 0 0 1.80 0.70 4 0 0 27.00 5.30 5 0 0 1.10 4.30 6 0 0 94.69 10.60 7 0 0 109.49 39.20 8 0 0 311.17 58.39 0 1 0 -0.30 0.80 -1 1 0 155.88 5.30 1 1 0 156.88 4.10 2 1 0 2347.86 20.30 -2 1 0 2411.06 23.20 -3 1 0 359.56 11.40 3 1 0 348.87 10.40 4 1 0 4.10 3.60 -4 1 0 5.60 4.60 5 -1 0 8.80 5.10 5 1 0 7.30 4.60 6 -1 0 6.40 5.40 6 1 0 7.20 24.90 6 1 0 -1.70 4.80 7 -1 0 20.70 7.30 7 1 0 11.60 6.50 7 1 0 55.09 43.00 8 1 0 162.08 62.99 0 2 0 436.06 15.90 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