#============================================================================= data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 14 _journal_issue 4 _journal_year 2023 _journal_page_first 499 _journal_page_last 506 #============================================================================= data_csp-salc _audit_creation_date 2023-12-05 _audit_creation_method ; Olex2 1.3-beta (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _shelxl_version_number 2013-4 _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _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. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C7 H5 Cu0.5 O2, C7 H8 O' _chemical_formula_sum 'C14 H13 Cu0.50 O3' _chemical_formula_weight 261.01 _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' 'Cu' 'Cu' 0.3201 1.2651 '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' _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 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 5.9204(2) _cell_length_b 21.5615(10) _cell_length_c 9.0715(4) _cell_angle_alpha 90 _cell_angle_beta 91.266(4) _cell_angle_gamma 90 _cell_volume 1157.72(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_temperature 293(2) _cell_measurement_theta_max ? _cell_measurement_theta_min ? _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.987 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_crystal_colour ? _exptl_crystal_density_diffrn 1.498 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description ? _exptl_crystal_F_000 542 _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0618 _diffrn_reflns_av_unetI/netI 0.0512 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.824 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 12647 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.824 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.710 _diffrn_reflns_theta_min 3.442 _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.824 _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2684 _reflns_number_total 3233 _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 ? _computing_data_collection ? _computing_data_reduction ? _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 'SHELXS (Sheldrick, 2008)' _refine_diff_density_max 0.832 _refine_diff_density_min -1.373 _refine_diff_density_rms 0.153 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.145 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 162 _refine_ls_number_reflns 3233 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0812 _refine_ls_R_factor_gt 0.0710 _refine_ls_restrained_S_all 1.145 _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^)+(0.0988P)^2^+4.4013P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2120 _refine_ls_wR_factor_ref 0.2173 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2.a Aromatic/amide H refined with riding coordinates: C16(H16), C15(H15), C8(H8), C7(H7), C13(H13), C5(H5), C4(H4), C6(H6), C12(H12) 2.b Idealised Me refined as rotating group: C18(H18A,H18B,H18C) 2.c Idealised tetrahedral OH refined as rotating group: O17(H17) ; _atom_sites_solution_hydrogens geom _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 Cu1 Cu 0.5000 0.5000 1.0000 0.0158(2) Uani 1 2 d S . P . . O10 O 0.7072(4) 0.49021(12) 0.8406(3) 0.0140(5) Uani 1 1 d . . . . . O17 O 0.7657(4) 0.36932(12) 0.7370(3) 0.0143(5) Uani 1 1 d . . . . . H17 H 0.7341 0.4057 0.7530 0.021 Uiso 1 1 calc R U . . . O9 O 0.6393(5) 0.57408(14) 1.0695(3) 0.0179(6) Uani 1 1 d . . . . . C16 C 0.4164(6) 0.37462(16) 0.5929(4) 0.0105(6) Uani 1 1 d . . . . . H16 H 0.3745 0.4114 0.6382 0.013 Uiso 1 1 calc R U . . . C3 C 0.8848(6) 0.52480(16) 0.8160(4) 0.0111(6) Uani 1 1 d . . . . . C11 C 0.6208(6) 0.34600(16) 0.6319(4) 0.0098(6) Uani 1 1 d . . . . . C2 C 0.9477(6) 0.57686(16) 0.9032(4) 0.0101(6) Uani 1 1 d . . . . . C15 C 0.2759(6) 0.34774(16) 0.4858(4) 0.0107(6) Uani 1 1 d . . . . . H15 H 0.1400 0.3670 0.4604 0.013 Uiso 1 1 calc R U . . . C8 C 0.8179(6) 0.59711(17) 1.0243(4) 0.0136(7) Uani 1 1 d . . . . . H8 H 0.8727 0.6315 1.0757 0.016 Uiso 1 1 calc R U . . . C7 C 1.1473(6) 0.61082(17) 0.8736(4) 0.0145(7) Uani 1 1 d . . . . . H7 H 1.1879 0.6444 0.9330 0.017 Uiso 1 1 calc R U . . . C18 C 0.1815(6) 0.26514(18) 0.2972(4) 0.0155(7) Uani 1 1 d . . . . . H18A H 0.0268 0.2690 0.3255 0.023 Uiso 1 1 calc R U . . . H18B H 0.2177 0.2221 0.2846 0.023 Uiso 1 1 calc R U . . . H18C H 0.2030 0.2868 0.2060 0.023 Uiso 1 1 calc R U . . . C13 C 0.5387(6) 0.26471(16) 0.4554(4) 0.0116(6) Uani 1 1 d . . . . . H13 H 0.5806 0.2279 0.4099 0.014 Uiso 1 1 calc R U . . . C14 C 0.3338(6) 0.29269(16) 0.4156(4) 0.0095(6) Uani 1 1 d . . . . . C5 C 1.2178(7) 0.54342(19) 0.6700(5) 0.0192(8) Uani 1 1 d . . . . . H5 H 1.3070 0.5323 0.5911 0.023 Uiso 1 1 calc R U . . . C4 C 1.0266(7) 0.50929(18) 0.6980(4) 0.0164(7) Uani 1 1 d . . . . . H4 H 0.9901 0.4755 0.6384 0.020 Uiso 1 1 calc R U . . . C6 C 1.2813(6) 0.59443(19) 0.7574(5) 0.0188(8) Uani 1 1 d . . . . . H6 H 1.4114 0.6168 0.7374 0.023 Uiso 1 1 calc R U . . . C12 C 0.6818(6) 0.29116(15) 0.5627(4) 0.0102(6) Uani 1 1 d . . . . . H12 H 0.8181 0.2720 0.5879 0.012 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 0.0138(3) 0.0187(4) 0.0150(4) -0.0010(2) 0.0032(2) -0.0020(2) O10 0.0089(11) 0.0126(12) 0.0205(14) -0.0024(10) 0.0004(10) -0.0021(9) O17 0.0129(12) 0.0145(12) 0.0154(13) -0.0072(9) -0.0020(10) 0.0002(9) O9 0.0126(12) 0.0239(14) 0.0175(14) 0.0034(11) 0.0051(10) -0.0018(10) C16 0.0122(15) 0.0095(14) 0.0100(15) -0.0013(11) 0.0035(12) 0.0025(11) C3 0.0097(14) 0.0106(15) 0.0129(16) 0.0010(12) -0.0019(12) 0.0030(11) C11 0.0098(14) 0.0102(14) 0.0095(15) -0.0017(11) 0.0010(12) -0.0021(11) C2 0.0082(14) 0.0095(14) 0.0125(16) 0.0013(11) -0.0003(12) -0.0003(11) C15 0.0079(14) 0.0112(15) 0.0129(16) 0.0016(12) 0.0009(12) 0.0025(11) C8 0.0138(16) 0.0159(16) 0.0111(16) -0.0015(12) -0.0005(13) -0.0022(12) C7 0.0122(15) 0.0122(16) 0.0190(18) 0.0058(13) -0.0016(14) -0.0020(12) C18 0.0132(16) 0.0172(17) 0.0158(17) -0.0031(13) -0.0044(13) 0.0000(13) C13 0.0140(15) 0.0086(14) 0.0121(15) -0.0012(11) 0.0011(13) 0.0037(12) C14 0.0083(14) 0.0117(15) 0.0085(15) 0.0003(11) 0.0003(12) -0.0005(11) C5 0.0188(18) 0.0203(18) 0.0190(19) 0.0091(14) 0.0103(15) 0.0078(14) C4 0.0172(17) 0.0174(17) 0.0147(17) 0.0009(13) 0.0029(14) 0.0073(13) C6 0.0102(16) 0.0195(18) 0.027(2) 0.0130(15) 0.0064(15) 0.0004(13) C12 0.0095(14) 0.0099(15) 0.0112(16) -0.0006(11) -0.0007(12) 0.0020(11) _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 O10 1.928(3) . ? Cu1 O10 1.928(3) 3_667 ? Cu1 O9 1.899(3) . ? Cu1 O9 1.899(3) 3_667 ? O10 C3 1.312(4) . ? O17 H17 0.8200 . ? O17 C11 1.365(4) . ? O9 C8 1.245(5) . ? C16 H16 0.9300 . ? C16 C11 1.397(5) . ? C16 C15 1.391(5) . ? C3 C2 1.418(5) . ? C3 C4 1.415(5) . ? C11 C12 1.390(5) . ? C2 C8 1.423(5) . ? C2 C7 1.421(5) . ? C15 H15 0.9300 . ? C15 C14 1.393(5) . ? C8 H8 0.9300 . ? C7 H7 0.9300 . ? C7 C6 1.379(6) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C18 C14 1.510(5) . ? C13 H13 0.9300 . ? C13 C14 1.395(5) . ? C13 C12 1.398(5) . ? C5 H5 0.9300 . ? C5 C4 1.379(6) . ? C5 C6 1.402(6) . ? C4 H4 0.9300 . ? C6 H6 0.9300 . ? C12 H12 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 O10 Cu1 O10 180.0 . 3_667 ? O9 Cu1 O10 86.45(11) 3_667 . ? O9 Cu1 O10 86.45(12) . 3_667 ? O9 Cu1 O10 93.55(12) 3_667 3_667 ? O9 Cu1 O10 93.55(12) . . ? O9 Cu1 O9 180.0 . 3_667 ? C3 O10 Cu1 126.2(2) . . ? C11 O17 H17 109.5 . . ? C8 O9 Cu1 126.3(3) . . ? C11 C16 H16 120.2 . . ? C15 C16 H16 120.2 . . ? C15 C16 C11 119.6(3) . . ? O10 C3 C2 123.8(3) . . ? O10 C3 C4 119.0(3) . . ? C4 C3 C2 117.2(3) . . ? O17 C11 C16 122.8(3) . . ? O17 C11 C12 117.6(3) . . ? C12 C11 C16 119.6(3) . . ? C3 C2 C8 122.3(3) . . ? C3 C2 C7 120.8(3) . . ? C7 C2 C8 117.0(3) . . ? C16 C15 H15 119.2 . . ? C16 C15 C14 121.6(3) . . ? C14 C15 H15 119.2 . . ? O9 C8 C2 127.5(3) . . ? O9 C8 H8 116.3 . . ? C2 C8 H8 116.3 . . ? C2 C7 H7 119.8 . . ? C6 C7 C2 120.5(4) . . ? C6 C7 H7 119.8 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 C18 H18A 109.5 . . ? C14 C18 H18B 109.5 . . ? C14 C18 H18C 109.5 . . ? C14 C13 H13 119.5 . . ? C14 C13 C12 120.9(3) . . ? C12 C13 H13 119.5 . . ? C15 C14 C18 120.7(3) . . ? C15 C14 C13 118.1(3) . . ? C13 C14 C18 121.1(3) . . ? C4 C5 H5 119.2 . . ? C4 C5 C6 121.7(4) . . ? C6 C5 H5 119.2 . . ? C3 C4 H4 119.4 . . ? C5 C4 C3 121.1(4) . . ? C5 C4 H4 119.4 . . ? C7 C6 C5 118.8(4) . . ? C7 C6 H6 120.6 . . ? C5 C6 H6 120.6 . . ? C11 C12 C13 120.1(3) . . ? C11 C12 H12 119.9 . . ? C13 C12 H12 119.9 . . ? 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 Cu1 O10 C3 C2 -1.9(5) . . . . ? Cu1 O10 C3 C4 176.7(2) . . . . ? Cu1 O9 C8 C2 6.0(6) . . . . ? O10 Cu1 O9 C8 172.9(3) 3_667 . . . ? O10 Cu1 O9 C8 -7.0(3) . . . . ? O10 C3 C2 C8 -1.6(5) . . . . ? O10 C3 C2 C7 177.6(3) . . . . ? O10 C3 C4 C5 -178.5(3) . . . . ? O17 C11 C12 C13 179.2(3) . . . . ? C16 C11 C12 C13 -0.4(5) . . . . ? C16 C15 C14 C18 -178.5(3) . . . . ? C16 C15 C14 C13 -0.1(5) . . . . ? C3 C2 C8 O9 -0.5(6) . . . . ? C3 C2 C7 C6 1.3(5) . . . . ? C11 C16 C15 C14 -0.1(5) . . . . ? C2 C3 C4 C5 0.2(5) . . . . ? C2 C7 C6 C5 -0.5(5) . . . . ? C15 C16 C11 O17 -179.2(3) . . . . ? C15 C16 C11 C12 0.3(5) . . . . ? C8 C2 C7 C6 -179.5(3) . . . . ? C7 C2 C8 O9 -179.7(4) . . . . ? C14 C13 C12 C11 0.2(5) . . . . ? C4 C3 C2 C8 179.7(3) . . . . ? C4 C3 C2 C7 -1.1(5) . . . . ? C4 C5 C6 C7 -0.4(6) . . . . ? C6 C5 C4 C3 0.6(6) . . . . ? C12 C13 C14 C15 0.0(5) . . . . ? C12 C13 C14 C18 178.5(3) . . . . ? _shelx_res_file ; TITL csp-salc_a.res in P2(1)/c REM Old TITL CSP-SALC in P2/c REM SHELXT solution in P2(1)/c REM R1 0.102, Rweak 0.009, Alpha 0.031, Orientation as input REM Formula found by SHELXT: C28 O6 Cu CELL 0.71073 5.9204 21.5615 9.0715 90 91.266 90 ZERR 4 0.0002 0.001 0.0004 0 0.004 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cu O UNIT 56 52 2 12 L.S. 4 PLAN 5 CONF BOND $H MORE -1 fmap 2 acta REM REM REM WGHT 0.098800 4.401300 FVAR 0.70615 CU1 3 0.500000 0.500000 1.000000 10.50000 0.01380 0.01870 = 0.01502 -0.00097 0.00321 -0.00195 O10 4 0.707231 0.490212 0.840645 11.00000 0.00892 0.01262 = 0.02047 -0.00240 0.00036 -0.00212 O17 4 0.765738 0.369319 0.737047 11.00000 0.01288 0.01447 = 0.01542 -0.00717 -0.00203 0.00018 AFIX 147 H17 2 0.734114 0.405696 0.753007 11.00000 -1.50000 AFIX 0 O9 4 0.639323 0.574077 1.069473 11.00000 0.01260 0.02389 = 0.01746 0.00340 0.00507 -0.00177 C16 1 0.416385 0.374618 0.592883 11.00000 0.01224 0.00955 = 0.00995 -0.00134 0.00346 0.00248 AFIX 43 H16 2 0.374459 0.411417 0.638231 11.00000 -1.20000 AFIX 0 C3 1 0.884829 0.524795 0.816028 11.00000 0.00974 0.01062 = 0.01293 0.00097 -0.00186 0.00304 C11 1 0.620834 0.346001 0.631889 11.00000 0.00980 0.01015 = 0.00946 -0.00169 0.00097 -0.00212 C2 1 0.947674 0.576862 0.903237 11.00000 0.00822 0.00953 = 0.01250 0.00129 -0.00033 -0.00034 C15 1 0.275900 0.347740 0.485807 11.00000 0.00792 0.01123 = 0.01286 0.00165 0.00095 0.00248 AFIX 43 H15 2 0.139959 0.366994 0.460430 11.00000 -1.20000 AFIX 0 C8 1 0.817867 0.597107 1.024332 11.00000 0.01384 0.01590 = 0.01107 -0.00148 -0.00046 -0.00215 AFIX 43 H8 2 0.872675 0.631488 1.075655 11.00000 -1.20000 AFIX 0 C7 1 1.147283 0.610825 0.873601 11.00000 0.01223 0.01220 = 0.01898 0.00578 -0.00159 -0.00197 AFIX 43 H7 2 1.187861 0.644355 0.932989 11.00000 -1.20000 AFIX 0 C18 1 0.181458 0.265135 0.297151 11.00000 0.01324 0.01720 = 0.01577 -0.00311 -0.00442 0.00000 AFIX 137 H18A 2 0.026821 0.269050 0.325455 11.00000 -1.50000 H18B 2 0.217650 0.222083 0.284627 11.00000 -1.50000 H18C 2 0.203013 0.286754 0.206023 11.00000 -1.50000 AFIX 0 C13 1 0.538654 0.264715 0.455423 11.00000 0.01404 0.00861 = 0.01210 -0.00120 0.00110 0.00375 AFIX 43 H13 2 0.580588 0.227949 0.409928 11.00000 -1.20000 AFIX 0 C14 1 0.333831 0.292688 0.415647 11.00000 0.00835 0.01172 = 0.00846 0.00034 0.00025 -0.00047 C5 1 1.217841 0.543415 0.669998 11.00000 0.01878 0.02030 = 0.01900 0.00912 0.01032 0.00777 AFIX 43 H5 2 1.307035 0.532320 0.591111 11.00000 -1.20000 AFIX 0 C4 1 1.026584 0.509285 0.698027 11.00000 0.01722 0.01736 = 0.01465 0.00094 0.00289 0.00730 AFIX 43 H4 2 0.990147 0.475501 0.638365 11.00000 -1.20000 AFIX 0 C6 1 1.281315 0.594431 0.757398 11.00000 0.01021 0.01952 = 0.02701 0.01303 0.00635 0.00040 AFIX 43 H6 2 1.411396 0.616801 0.737381 11.00000 -1.20000 AFIX 0 C12 1 0.681835 0.291162 0.562724 11.00000 0.00950 0.00990 = 0.01119 -0.00058 -0.00067 0.00203 AFIX 43 H12 2 0.818108 0.272033 0.587864 11.00000 -1.20000 AFIX 0 HKLF 4 REM csp-salc_a.res in P2(1)/c REM R1 = 0.0710 for 2684 Fo > 4sig(Fo) and 0.0812 for all 3233 data REM 162 parameters refined using 0 restraints END WGHT 0.0988 4.4015 REM Highest difference peak 0.832, deepest hole -1.373, 1-sigma level 0.153 Q1 1 1.1155 0.5267 0.6807 11.00000 0.05 0.83 Q2 1 0.7281 0.5000 0.7757 11.00000 0.05 0.79 Q3 1 0.5934 0.5515 1.0553 11.00000 0.05 0.79 Q4 1 0.7211 0.5831 1.0493 11.00000 0.05 0.76 Q5 1 0.3534 0.3621 0.5405 11.00000 0.05 0.73 ; _shelx_res_checksum 4565 _shelx_hkl_file ; 0 0 2 754.40 26.64 0 0 -2 703.10 26.79 0 0 -2 742.92 23.39 0 0 -3 9.69 3.36 0 0 -3 5.97 2.23 0 0 3 12.51 3.61 0 0 -4 514.81 26.78 0 0 4 508.01 26.48 0 0 -4 521.92 22.90 0 0 -5 -0.43 2.31 0 0 5 6.50 3.65 0 0 6 104.22 13.41 0 0 -6 76.94 9.77 0 0 -7 12.10 7.50 0 0 -7 19.07 6.45 0 0 7 29.29 7.93 0 0 8 97.52 16.18 0 0 -8 102.24 16.66 0 0 -8 111.24 13.90 0 0 -9 -1.33 6.73 0 0 -9 -1.75 5.21 0 0 9 1.18 7.05 0 0 -10 187.51 20.92 0 0 -11 1.17 7.91 0 0 -12 198.62 25.99 0 -1 2 28.53 4.45 0 1 -2 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400.32 20.84 0 4 -4 185.99 12.43 0 -4 -4 159.50 11.47 0 4 -4 168.80 15.24 0 4 4 188.96 16.17 0 -4 4 158.66 13.63 0 -4 -5 269.24 17.35 0 4 -5 371.73 19.90 0 -4 5 357.30 22.59 0 4 5 284.11 22.58 0 -4 -6 2271.65 74.97 0 4 -6 2398.88 75.42 0 4 6 2433.63 86.31 0 -4 6 2145.34 79.19 0 4 7 63.83 13.08 0 4 -7 127.29 13.55 0 -4 -7 60.71 9.76 0 4 -7 135.93 17.84 0 -4 7 137.79 15.90 0 -4 -8 221.64 20.06 0 4 -8 257.92 21.30 0 4 8 235.49 25.16 0 -4 8 281.87 24.58 0 4 -8 292.48 27.82 0 4 9 -7.99 8.15 0 -4 9 -2.19 7.98 0 4 -9 -1.74 7.12 0 -4 -9 1.78 5.01 0 4 -9 8.13 7.84 0 4 -10 183.65 25.80 0 -4 -10 187.95 21.10 0 4 -10 163.93 19.78 0 4 -11 1.70 10.67 0 -4 -11 -3.59 9.64 0 4 -12 24.07 14.96 0 -4 -12 51.97 14.65 0 5 0 10.98 1.95 0 5 0 12.17 3.10 0 5 1 1005.87 29.18 0 -5 -1 931.71 25.53 0 5 1 901.78 24.41 0 -5 1 862.04 26.41 0 5 -1 858.00 23.97 0 -5 -1 791.03 23.87 0 5 2 2470.63 74.06 0 -5 -2 2474.96 69.41 0 5 -3 89.24 9.62 0 5 -3 90.79 7.47 0 -5 -3 94.91 7.45 0 5 4 46.14 8.32 0 5 -4 25.35 6.36 0 -5 4 20.36 5.20 0 -5 -4 50.68 6.30 0 5 -4 23.49 4.97 0 5 -5 1464.25 49.77 0 -5 -5 1420.80 49.54 0 5 5 1468.55 59.26 0 -5 5 1418.44 54.83 0 -5 -6 25.27 6.29 0 5 -6 57.77 8.61 0 5 6 27.20 8.88 0 -5 6 60.64 10.27 0 -5 -7 1155.46 49.08 0 5 7 1321.22 61.25 0 -5 7 1246.17 54.92 0 5 -7 1171.29 58.79 0 5 8 25.58 10.13 0 -5 8 12.59 6.95 0 -5 -8 22.94 7.61 0 5 -8 18.51 7.76 0 -5 -9 166.66 18.39 0 5 -9 172.94 23.36 0 -5 9 141.46 19.50 0 5 9 142.49 21.31 0 -5 -10 2.08 6.86 0 5 -10 4.59 8.03 0 5 -11 136.01 24.04 0 -5 -11 146.60 21.14 0 5 -12 37.34 17.21 0 6 0 74.46 4.94 0 6 0 82.08 7.20 0 6 1 2359.77 61.91 0 6 1 2233.02 56.09 0 -6 -1 2166.66 55.52 0 6 2 39.99 5.33 0 6 2 47.03 4.23 0 -6 -3 129.61 8.94 0 6 3 108.99 10.76 0 6 -4 287.54 20.81 0 6 4 285.40 21.32 0 -6 -4 297.38 16.35 0 -6 -5 42.21 6.58 0 6 5 41.30 8.85 0 -6 -6 2316.70 75.28 0 6 6 2277.14 86.48 0 -6 6 2350.30 81.01 0 6 -7 40.66 10.83 0 6 7 29.99 9.89 0 -6 7 44.14 9.26 0 -6 -7 22.77 6.94 0 -6 -8 401.23 27.38 0 6 8 437.73 35.23 0 -6 8 411.76 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11.95 5.17 0 -12 -5 4.98 3.54 0 12 -5 7.87 4.67 0 -12 -6 921.71 39.32 0 12 -6 977.00 39.69 0 12 6 895.73 36.78 0 12 6 880.34 43.32 0 12 6 906.44 50.73 0 12 -6 848.49 47.90 0 12 7 155.91 18.08 0 12 7 157.16 21.51 0 12 -7 221.69 24.25 0 12 -7 196.58 17.41 0 -12 -7 165.34 16.29 0 12 -8 250.17 27.89 0 12 -8 290.30 22.96 0 -12 -8 248.10 21.69 0 -12 -9 1.87 5.72 0 12 -9 10.01 7.56 0 12 -9 1.53 7.44 0 12 -10 152.62 24.72 0 -12 -10 119.45 17.82 0 12 -10 141.73 19.26 0 12 -11 18.30 12.85 0 -12 -11 12.02 9.40 0 12 -11 20.86 10.43 0 13 0 9.47 3.72 0 -13 0 5.84 2.62 0 13 0 12.50 5.29 0 -13 0 7.11 3.71 0 13 1 694.55 32.91 0 -13 1 640.32 31.41 0 -13 -1 655.93 32.17 0 13 -1 724.65 28.33 0 13 1 742.35 26.09 0 -13 -1 649.96 24.60 0 -13 -2 13.05 5.32 0 13 2 12.36 5.17 0 13 -2 57.77 4.50 0 -13 -2 19.12 2.94 0 -13 2 53.32 4.00 0 -13 2 70.69 10.15 0 13 3 348.71 21.56 0 13 -3 343.16 15.15 0 -13 -3 330.62 15.35 0 -13 3 310.45 22.66 0 13 3 338.48 14.39 0 13 4 2.87 2.26 0 13 4 0.62 3.47 0 -13 4 10.28 4.91 0 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-2 5.50 3.03 2 -6 2 8.70 3.73 2 6 3 13.79 4.45 2 -6 3 40.65 6.48 2 6 3 12.21 3.92 2 6 3 11.95 4.04 -2 6 -3 56.13 6.33 2 6 4 2458.63 72.58 2 -6 4 2261.28 72.19 -2 -6 -4 2318.09 76.25 2 6 4 2292.22 71.26 -2 6 -4 2412.13 71.66 2 6 4 2133.59 72.11 2 6 5 7.24 3.85 2 6 5 6.67 4.60 2 6 5 9.04 3.83 -2 6 -5 20.81 5.86 2 6 5 9.06 4.70 2 -6 5 19.26 5.86 2 -6 5 20.83 5.49 -2 -6 -5 8.05 4.81 2 6 6 181.69 13.09 -2 -6 -6 161.81 17.29 2 6 6 197.70 16.76 2 6 6 176.15 17.43 -2 6 -6 192.81 17.03 2 -6 6 183.24 15.29 2 6 6 155.68 14.28 2 6 7 170.43 12.11 2 6 7 167.80 16.58 -2 -6 -7 136.75 17.04 -2 6 -7 164.84 17.44 2 6 7 157.38 18.03 2 6 7 104.94 12.55 2 -6 7 159.20 15.26 -2 6 -8 40.27 10.24 2 6 8 43.81 11.11 2 6 8 39.21 10.31 2 -6 8 30.19 7.49 -2 -6 -8 32.93 10.15 -2 -6 -9 2.41 6.76 -2 6 -9 1.04 7.59 -2 -6 -10 24.28 11.69 -2 6 -10 24.28 10.90 -2 6 -11 11.46 10.65 -2 -6 -11 16.25 10.58 2 7 -11 4.09 7.86 2 -7 -11 4.28 6.88 2 7 -11 2.01 11.29 2 7 -10 4.48 7.24 2 -7 -10 18.68 9.18 2 7 -9 168.78 17.52 2 -7 -9 150.50 16.69 -2 -7 8 13.15 6.32 -2 -7 8 1.15 7.02 2 7 -8 7.69 7.16 -2 -7 7 513.00 34.92 -2 7 7 441.18 36.92 2 7 -7 494.64 38.66 -2 -7 7 487.78 28.98 -2 7 6 -2.35 6.39 -2 -7 6 2.73 4.04 2 7 -6 4.78 5.82 2 -7 -5 1424.90 46.82 -2 -7 5 1585.62 61.76 -2 7 5 1539.06 66.37 2 7 -5 1451.38 65.45 -2 7 5 1415.89 55.68 -2 7 4 307.80 24.06 -2 7 4 276.30 18.72 -2 -7 3 2178.71 74.15 2 7 -3 2176.38 78.22 -2 7 3 2326.54 71.31 -2 -7 2 292.38 20.14 -2 7 2 344.62 18.40 2 7 -2 326.65 21.30 -2 7 1 10.16 2.99 2 7 -1 13.93 4.11 -2 -7 1 3.86 3.38 -2 7 1 13.36 3.67 -2 -7 0 74.33 5.89 -2 -7 0 66.51 9.09 -2 -7 0 81.38 8.90 -2 7 0 21.96 4.25 -2 7 0 22.19 3.95 -2 -7 -1 944.11 25.31 -2 -7 -1 811.00 36.57 2 7 1 864.77 35.54 -2 -7 -1 843.24 33.25 2 -7 1 820.15 26.97 -2 7 -1 877.49 33.40 -2 7 -1 913.48 32.06 2 7 1 893.41 30.16 2 7 2 71.51 7.24 2 7 2 69.68 4.38 2 -7 2 32.38 4.04 2 -7 2 49.52 6.92 -2 7 -2 34.06 6.23 -2 7 -2 44.70 5.96 2 7 3 3234.76 85.21 2 7 3 3462.76 97.46 2 -7 3 3322.39 96.10 2 7 3 3255.83 95.31 2 7 3 3494.50 96.25 -2 7 -3 3440.14 92.94 2 7 4 619.33 27.68 2 -7 4 742.25 30.52 -2 -7 -4 523.82 29.18 2 7 4 532.34 27.68 -2 7 -4 837.09 31.55 2 7 4 566.70 28.48 -2 7 -5 652.55 31.33 2 7 5 625.94 26.99 -2 -7 -5 588.68 32.15 2 7 5 572.63 28.98 2 7 5 646.92 33.77 2 -7 5 554.53 30.40 2 7 5 552.64 28.40 2 -7 5 656.50 29.62 2 7 5 599.24 27.99 2 -7 5 592.70 28.89 2 7 6 1.64 4.46 2 7 6 0.37 1.93 2 7 6 1.21 4.08 -2 7 -6 2.09 4.37 -2 -7 -6 -0.78 4.79 2 -7 6 3.64 3.79 2 7 6 5.95 4.51 2 -7 6 4.35 4.11 2 7 6 3.95 3.36 -2 -7 -7 502.83 32.93 2 -7 7 465.42 26.54 2 7 7 470.14 26.37 2 7 7 372.42 24.58 2 -7 7 414.65 24.98 2 7 7 545.17 34.30 -2 7 -7 547.97 32.67 2 7 7 557.16 31.07 -2 -7 -8 126.85 17.28 2 -7 8 73.12 10.60 2 7 8 54.79 9.86 -2 7 -8 64.54 12.39 2 7 8 102.40 16.37 2 7 8 94.54 13.71 -2 7 -9 458.51 33.75 -2 7 -9 495.66 36.43 -2 -7 -9 451.00 35.56 -2 7 -10 -1.29 8.08 -2 -7 -10 6.65 8.96 -2 7 -10 -3.57 9.14 -2 7 -11 27.05 12.33 -2 -7 -11 17.66 10.55 -2 7 -11 25.89 11.65 2 8 -11 22.41 10.12 2 -8 -11 14.99 8.90 2 8 -11 10.18 11.80 2 8 -10 331.24 26.44 2 -8 -10 323.02 26.49 2 8 -9 36.08 9.88 2 -8 -9 57.79 10.92 2 8 -8 87.87 17.66 -2 -8 8 60.94 10.95 -2 -8 7 27.44 9.16 -2 8 7 18.86 9.28 2 8 -7 35.86 11.47 -2 8 6 291.50 27.73 -2 -8 6 310.45 25.28 2 8 -6 293.07 28.03 -2 8 6 282.04 21.90 2 -8 -5 261.97 15.22 -2 8 5 278.81 25.18 -2 8 5 231.88 18.92 2 8 -4 6.22 4.33 -2 8 4 3.79 3.23 -2 8 4 10.91 5.71 -2 8 3 228.56 16.03 2 8 -3 325.23 23.15 -2 -8 2 26.54 6.21 2 8 -2 19.59 5.83 -2 8 2 13.87 4.29 -2 8 2 15.77 4.17 -2 8 1 61.08 6.83 -2 8 1 86.41 7.08 -2 -8 1 27.91 6.03 -2 8 1 70.70 6.72 -2 -8 0 428.62 15.71 -2 -8 0 425.49 23.96 -2 8 0 317.11 15.21 -2 8 0 318.81 17.35 -2 8 0 343.00 16.08 2 8 1 345.69 19.90 2 -8 1 199.98 13.39 2 -8 1 197.38 10.64 -2 8 -1 198.12 13.98 2 -8 1 226.39 12.27 -2 8 -1 203.33 12.94 2 8 1 328.29 14.09 2 8 2 6371.88 172.60 2 -8 2 6357.76 162.96 2 8 2 6705.21 167.08 2 -8 2 6467.12 167.20 -2 8 -2 6225.86 171.13 2 8 2 6476.08 169.70 2 -8 2 6460.25 169.98 2 8 3 965.48 37.55 2 8 3 1008.22 36.62 2 8 3 893.45 26.78 2 8 4 1040.01 42.82 2 8 4 1145.83 43.59 2 -8 4 1174.89 42.57 -2 8 -4 1118.65 44.74 -2 -8 -4 1134.31 45.72 2 8 5 85.56 10.24 2 -8 5 30.85 6.39 2 8 5 68.39 8.67 2 8 5 61.00 8.61 2 -8 5 44.65 7.76 -2 8 -5 25.45 6.89 2 -8 5 31.95 7.12 -2 8 -5 38.50 7.80 -2 -8 -5 85.20 11.42 -2 8 -6 403.80 26.44 -2 -8 -6 393.82 26.91 -2 8 -6 425.39 26.76 2 8 6 354.11 23.42 2 8 6 394.62 27.84 2 -8 6 357.17 25.03 2 8 6 294.15 20.63 2 -8 6 348.01 21.81 2 -8 6 378.48 22.51 2 8 6 359.76 21.35 2 8 7 186.72 17.73 -2 8 -7 265.45 22.69 -2 -8 -7 225.42 21.85 2 -8 7 182.80 15.98 2 8 7 191.25 16.73 -2 8 -7 252.12 21.78 2 8 7 223.03 21.98 2 8 8 5.55 7.14 -2 8 -8 12.63 7.72 2 8 8 6.55 5.86 -2 8 -8 14.91 8.38 -2 -8 -8 9.37 7.01 2 -8 8 12.42 5.78 2 8 8 5.46 4.98 -2 8 -9 144.05 19.63 -2 8 -9 147.78 19.41 -2 8 -10 89.06 17.20 -2 8 -10 94.51 18.24 -2 -8 -10 92.63 17.76 -2 8 -11 1.32 8.06 -2 8 -11 -1.42 8.94 -2 -8 -11 1.47 8.77 2 9 -11 94.70 22.90 2 -9 -11 95.48 16.77 2 9 -11 132.55 18.40 2 9 -10 15.12 9.18 2 -9 -10 8.39 6.55 2 9 -9 263.34 21.86 2 -9 -9 287.51 23.13 2 9 -8 200.50 26.13 -2 -9 8 187.82 18.93 -2 9 7 57.52 14.47 -2 9 7 57.85 11.19 2 9 -7 79.52 15.86 -2 9 6 37.51 11.82 2 -9 -6 50.01 5.01 -2 9 6 39.07 9.05 2 -9 -5 51.10 6.58 2 9 -5 52.01 11.32 -2 9 5 63.13 12.51 -2 9 5 54.49 9.29 2 9 -4 22.72 7.34 -2 9 4 17.16 5.45 -2 9 4 16.83 7.08 -2 9 3 249.78 16.70 2 9 -3 254.07 21.05 -2 9 3 265.48 18.27 -2 9 2 56.88 7.27 -2 9 2 47.10 6.39 -2 9 1 9.79 3.40 -2 -9 1 23.23 6.10 -2 -9 1 22.03 1.84 -2 9 1 11.54 2.84 -2 -9 1 22.33 3.85 -2 9 1 9.00 2.91 -2 -9 0 201.94 16.09 -2 9 0 114.61 9.02 2 -9 0 109.34 9.22 -2 9 0 115.66 10.12 -2 9 0 116.70 8.58 -2 -9 0 213.20 11.06 -2 9 -1 48.81 5.80 -2 -9 -1 54.55 6.27 2 9 1 44.52 7.77 2 -9 1 52.31 6.55 2 9 1 47.85 6.22 2 -9 1 45.42 5.18 -2 9 -1 56.96 7.31 2 -9 1 50.23 5.58 2 9 1 53.26 5.41 2 9 2 10.60 3.76 2 -9 2 20.17 4.71 -2 -9 -2 18.56 5.43 2 -9 2 26.11 4.14 2 9 2 9.83 4.94 -2 9 -2 24.82 5.67 2 -9 2 19.85 4.22 2 9 2 11.71 3.34 -2 -9 -3 1985.71 63.66 2 9 3 2097.51 63.08 2 9 3 2065.12 59.35 2 -9 3 2068.03 59.99 -2 -9 -4 305.64 21.12 -2 9 -4 479.43 24.79 -2 9 -4 488.52 24.57 2 9 4 281.78 19.82 2 -9 4 453.88 24.66 2 9 4 366.74 21.40 2 -9 4 412.81 21.38 -2 -9 -5 127.53 14.02 -2 9 -5 138.86 14.00 -2 9 -5 129.28 13.69 2 9 5 105.98 12.08 2 -9 5 109.50 12.61 2 -9 5 126.41 12.62 2 -9 5 124.62 11.66 2 9 5 112.60 10.85 2 9 5 129.16 12.38 2 9 6 4.63 3.35 2 -9 6 7.23 4.94 -2 9 -6 -0.77 5.60 2 9 6 1.81 4.76 2 9 6 5.16 4.88 2 -9 6 0.74 4.55 2 -9 6 4.04 4.25 2 9 6 6.13 4.54 -2 -9 -6 0.78 5.44 -2 9 -6 1.45 4.30 2 9 7 49.73 9.09 -2 9 -7 59.09 11.31 2 9 7 62.52 12.67 2 9 7 56.73 10.66 2 -9 7 83.46 13.12 -2 9 -7 66.90 11.56 -2 -9 -7 53.10 11.81 2 -9 7 68.76 10.06 -2 9 -8 6.04 7.07 -2 9 -8 3.93 6.17 -2 -9 -8 1.03 5.62 2 9 8 -4.08 5.84 2 -9 8 8.58 6.95 2 -9 8 5.65 4.83 2 9 8 -3.45 4.74 -2 9 -9 156.78 20.40 -2 9 -9 189.21 22.27 -2 -9 -9 157.35 21.16 -2 9 -10 35.66 12.90 -2 -9 -10 6.58 8.47 -2 9 -10 9.69 9.92 -2 9 -11 18.36 11.91 -2 -9 -11 29.25 13.32 -2 9 -11 18.91 10.74 2 -10 -11 89.41 16.15 2 10 -11 130.80 18.99 2 10 -11 120.77 25.62 2 10 -10 152.01 18.60 2 -10 -10 137.24 18.28 2 10 -9 209.58 19.47 2 -10 -9 214.49 19.87 2 10 -8 1.58 7.68 2 10 -8 2.65 4.93 2 -10 -8 9.70 5.42 -2 10 8 9.98 6.98 -2 10 7 130.65 20.50 2 10 -7 104.53 18.32 -2 10 7 141.39 16.66 2 -10 -6 1253.18 39.21 2 10 -6 1251.56 63.95 -2 10 6 1406.68 66.76 -2 10 6 1297.26 53.82 -2 10 5 244.48 18.64 -2 10 5 192.87 21.23 -2 10 4 1298.49 47.92 -2 10 4 1367.67 59.61 -2 10 3 68.12 9.34 -2 10 3 57.32 7.89 -2 10 2 97.49 9.49 -2 10 2 88.99 8.96 -2 -10 2 100.90 6.71 2 10 -2 113.22 12.96 -2 10 1 17.13 3.95 -2 10 1 15.91 3.91 -2 -10 1 18.09 3.52 -2 10 1 14.00 3.03 -2 10 0 285.02 15.88 -2 -10 0 341.11 22.15 2 -10 0 276.37 16.27 -2 10 0 293.65 17.29 -2 -10 0 334.94 15.20 -2 10 0 282.47 14.26 -2 10 -1 431.31 19.86 -2 -10 -1 572.89 21.86 2 10 1 557.86 28.87 2 10 1 571.82 23.08 2 -10 1 437.75 21.24 2 -10 1 416.18 19.61 -2 10 -1 441.74 23.41 2 10 1 545.83 20.30 2 -10 1 459.44 19.52 -2 -10 -2 561.23 28.64 2 -10 2 515.57 23.25 2 10 2 517.12 22.86 2 -10 2 484.08 20.95 -2 10 -2 467.78 25.13 2 10 2 490.37 21.05 2 -10 2 525.86 21.77 2 10 3 673.13 32.55 2 -10 3 823.26 31.26 2 10 3 676.61 28.90 2 -10 3 777.02 30.05 -2 -10 -3 636.70 32.35 -2 10 -4 334.43 20.68 2 10 4 279.96 18.05 2 -10 4 331.04 21.13 2 -10 4 324.59 18.35 2 10 5 74.09 10.23 -2 -10 -5 70.47 10.33 -2 10 -5 38.58 8.11 2 -10 5 40.26 8.06 2 10 5 71.03 9.33 2 -10 5 51.35 8.34 2 -10 5 42.08 7.19 2 10 5 69.96 8.35 -2 10 -5 20.75 6.22 -2 10 -6 134.58 15.56 -2 -10 -6 144.05 16.08 -2 10 -6 131.71 14.67 2 10 6 147.89 15.00 2 10 6 130.79 16.67 2 -10 6 150.09 15.89 2 10 6 117.27 12.56 2 -10 6 141.37 12.75 2 10 6 144.74 13.00 2 -10 6 139.08 13.66 2 10 7 5.33 6.17 -2 10 -7 -1.85 5.04 2 -10 7 4.82 4.79 2 10 7 5.77 4.32 2 10 7 5.23 5.45 2 -10 7 -0.86 6.07 -2 -10 -7 7.17 6.54 -2 10 -7 -5.04 5.65 -2 10 -8 620.69 37.66 -2 -10 -8 591.29 37.75 -2 10 -8 579.11 37.65 2 10 8 498.28 29.84 2 -10 8 442.08 27.50 2 -10 8 659.05 38.56 -2 10 -9 15.00 9.32 2 -10 9 18.38 9.62 -2 10 -9 24.60 10.55 2 -10 10 780.93 47.49 -2 10 -10 788.40 49.13 -2 10 -10 792.96 49.32 -2 -10 -10 742.09 48.98 -2 10 -11 -1.41 9.26 -2 -10 -11 5.82 8.90 -2 10 -11 -1.37 10.37 2 11 -11 22.49 10.75 2 -11 -11 19.44 9.60 2 11 -11 8.38 13.16 2 11 -10 3.58 7.55 2 -11 -10 15.10 8.06 2 11 -10 -1.94 11.25 2 11 -9 108.34 14.81 2 -11 -9 128.85 15.73 -2 11 8 284.41 25.29 2 11 -8 328.17 22.65 2 -11 -8 313.66 22.56 2 11 -8 275.29 31.35 -2 11 7 75.76 12.61 -2 11 7 78.90 16.18 2 11 -7 81.99 16.39 2 -11 -6 97.10 7.91 -2 11 6 108.30 17.74 -2 11 6 105.72 13.42 -2 11 5 4.89 4.46 -2 11 5 5.68 6.17 2 11 -5 7.81 6.07 -2 11 4 160.53 15.59 -2 11 4 177.68 14.75 -2 11 4 209.80 21.24 -2 11 3 1916.18 62.75 -2 11 3 1766.52 59.35 2 11 -3 1837.62 71.60 -2 11 2 25.22 5.40 -2 11 2 27.66 5.67 -2 -11 2 54.39 4.72 2 11 -2 57.72 9.57 -2 11 1 55.69 6.77 -2 11 1 44.46 6.22 -2 11 1 51.46 5.55 -2 -11 1 43.62 5.21 -2 -11 0 8.89 4.57 -2 11 0 20.92 4.74 2 -11 0 27.58 5.09 -2 11 0 24.25 5.01 -2 -11 0 11.16 2.94 -2 11 0 19.83 3.67 2 11 1 401.82 25.04 2 11 1 412.20 19.00 2 -11 1 384.99 19.01 -2 -11 -1 370.96 22.30 2 -11 1 349.54 18.21 -2 11 -1 380.48 21.63 2 11 1 409.50 11.96 -2 -11 -1 423.08 18.25 -2 11 -1 373.14 17.53 2 -11 2 7.50 3.08 2 11 2 18.34 3.63 2 -11 2 7.24 3.71 -2 -11 -2 28.04 6.52 2 -11 2 7.45 3.06 -2 -11 -2 27.25 6.13 2 11 2 25.97 6.84 -2 11 -2 4.16 4.01 2 11 2 25.52 4.42 2 -11 2 6.40 3.28 2 -11 3 1027.96 38.54 -2 -11 -3 1076.48 44.77 2 11 3 1043.68 43.73 2 11 3 1090.78 38.50 2 -11 3 1014.33 41.15 2 -11 3 1110.96 38.90 2 11 4 317.55 18.78 -2 11 -4 261.92 19.36 2 -11 4 259.03 19.16 2 -11 4 273.12 16.80 -2 11 -5 2.11 4.18 2 -11 5 2.21 3.17 2 11 5 1.22 3.73 -2 -11 -5 4.62 4.90 -2 11 -5 3.61 4.13 2 11 5 1.88 3.63 2 -11 5 3.34 4.20 2 -11 5 2.69 4.21 2 11 5 4.33 3.87 -2 11 -6 5.79 5.07 2 -11 6 4.90 3.89 2 11 6 4.03 4.08 -2 -11 -6 -0.77 4.72 -2 11 -6 -0.71 4.33 2 11 6 2.08 4.02 2 -11 6 0.75 4.21 2 11 6 3.55 3.99 2 -11 6 1.75 4.41 -2 11 -7 381.25 27.27 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16.37 6.15 -2 12 3 66.52 9.17 -2 -12 3 14.21 3.72 -2 12 3 57.89 7.69 -2 12 2 496.75 24.02 -2 -12 2 436.95 16.67 -2 12 2 478.88 22.91 -2 12 1 128.07 11.09 -2 12 1 129.08 8.95 -2 12 1 129.78 11.23 -2 12 0 1233.02 43.53 -2 12 0 1206.17 43.08 -2 -12 0 1174.90 37.22 -2 12 0 1103.75 36.93 2 12 1 323.64 22.46 2 12 1 310.76 15.74 2 -12 1 227.30 14.29 2 -12 1 253.31 15.59 -2 -12 -1 335.28 21.00 2 12 1 315.85 9.99 -2 12 -1 239.62 17.20 -2 12 -1 244.08 13.61 -2 -12 -1 319.03 14.92 2 -12 2 165.32 14.38 2 12 2 148.28 15.17 -2 -12 -2 147.38 14.76 2 12 2 155.45 10.75 2 -12 2 167.05 11.53 2 -12 2 162.79 11.79 -2 -12 -2 157.08 14.65 2 -12 2 163.77 13.14 -2 12 -2 144.42 13.66 2 -12 2 159.34 10.54 2 12 2 166.04 10.56 2 -12 3 111.69 10.11 -2 -12 -3 47.99 8.76 2 -12 3 89.98 8.60 2 12 3 35.39 7.75 2 -12 3 98.16 10.48 -2 -12 -3 36.20 8.01 2 12 3 53.76 6.77 2 12 4 126.53 11.53 -2 12 -4 144.37 14.46 2 -12 4 124.89 12.13 -2 -12 -4 135.01 13.70 2 12 4 123.34 13.71 2 -12 4 136.73 13.52 2 -12 4 151.64 11.88 -2 12 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2 5 24.56 9.97 7 -2 -4 169.64 24.91 7 2 -4 152.58 23.40 -7 -2 4 108.69 17.70 -7 2 4 152.83 19.53 7 2 -3 96.28 20.03 7 -2 -3 116.84 21.48 -7 -2 3 80.13 11.02 -7 2 3 155.31 18.14 -7 -2 3 116.86 18.30 -7 2 3 155.27 20.01 -7 -2 2 208.29 23.13 -7 2 2 183.32 21.51 -7 -2 2 203.35 17.07 -7 2 2 194.24 18.16 -7 -2 2 203.76 18.24 -7 2 1 4.14 3.65 -7 -2 1 9.01 7.74 -7 2 1 -1.12 6.69 7 2 -1 6.58 8.32 7 -2 -1 3.47 10.34 -7 -2 1 6.62 5.95 -7 2 1 1.40 5.65 -7 2 0 93.43 16.25 -7 -2 0 92.04 15.96 -7 2 0 88.06 12.97 7 -2 0 75.21 19.10 7 2 0 90.33 19.34 -7 -2 -1 106.65 17.36 -7 2 -1 109.50 17.83 7 -2 1 117.97 18.54 7 -2 1 99.87 21.33 7 2 1 91.20 20.08 7 -2 2 452.74 44.10 7 2 2 478.27 43.43 -7 -2 -2 485.06 37.14 -7 2 -2 539.57 38.91 7 -2 2 498.31 37.62 7 -2 3 40.61 12.44 7 -2 3 22.05 13.41 7 2 3 8.80 8.57 -7 -2 -3 5.81 8.94 -7 2 -3 29.27 11.16 7 -2 4 180.43 22.70 7 -2 4 147.50 25.83 7 2 4 147.12 25.42 7 -2 5 10.69 8.34 7 -2 5 11.45 11.05 7 2 5 10.77 11.82 7 -2 6 62.60 18.47 7 2 6 49.23 16.04 -7 -3 5 56.21 13.89 -7 3 5 46.76 12.19 7 -3 -5 71.70 16.61 -7 -3 4 12.80 9.12 -7 3 4 12.61 8.35 7 -3 -4 23.30 12.34 -7 -3 3 149.08 20.37 -7 3 3 167.88 20.69 7 -3 -3 136.27 23.51 -7 3 3 156.61 19.35 -7 -3 2 0.72 6.32 -7 -3 2 2.17 7.75 -7 3 2 7.54 7.71 -7 -3 2 3.17 5.13 7 3 -2 4.79 10.02 7 -3 -2 -1.71 11.26 -7 -3 1 104.78 12.17 -7 -3 1 106.64 12.01 -7 -3 1 110.48 18.02 -7 3 1 109.96 17.09 7 3 -1 124.47 22.56 -7 3 0 19.43 7.65 -7 -3 0 16.08 9.55 -7 3 0 17.27 9.15 7 3 0 9.91 8.99 7 -3 0 28.88 13.88 -7 -3 -1 38.00 6.53 -7 -3 -1 36.21 12.63 -7 3 -1 28.25 11.24 7 -3 1 43.94 12.50 7 -3 1 36.31 13.75 7 3 1 35.11 12.88 7 -3 2 126.07 23.09 7 3 2 81.91 19.20 -7 -3 -2 91.59 16.82 -7 3 -2 132.28 19.57 7 -3 2 132.33 20.04 7 -3 3 74.40 19.63 7 3 3 88.59 19.75 -7 -3 -3 64.68 14.62 -7 3 -3 91.24 16.69 7 -3 3 79.94 16.30 7 -3 4 20.98 12.28 7 3 4 17.52 11.01 7 -3 4 35.65 11.59 7 -3 5 15.62 11.31 7 3 5 8.84 9.29 7 -3 5 17.15 9.73 7 -3 6 8.01 11.24 7 3 6 10.75 9.74 7 -4 -6 36.89 13.99 7 -4 -5 84.37 18.47 -7 4 5 92.09 16.35 7 -4 -4 80.70 18.20 -7 4 4 78.55 14.82 -7 -4 3 7.09 7.67 7 -4 -3 1.67 9.08 -7 4 3 3.23 7.24 7 4 -2 331.61 34.59 7 -4 -2 334.49 36.18 -7 -4 2 310.59 24.04 -7 4 2 360.89 30.02 -7 -4 1 -0.58 5.19 7 4 -1 6.48 8.81 -7 4 1 4.49 6.68 -7 -4 0 133.60 12.59 -7 4 0 158.68 20.88 7 -4 0 146.16 24.79 7 4 0 133.46 22.55 -7 4 -1 7.05 7.38 7 4 1 -1.65 7.68 7 -4 1 9.08 9.19 7 -4 1 11.35 8.85 7 -4 2 151.96 26.05 7 4 2 141.02 23.50 -7 4 -2 166.68 21.91 7 -4 2 194.23 23.98 7 -4 3 1.27 6.89 7 -4 3 3.78 8.81 7 4 3 6.71 9.42 -7 4 -3 2.33 8.02 7 -4 4 189.32 29.81 7 4 4 181.20 27.07 7 -4 4 197.79 24.24 7 -4 5 3.96 8.34 7 4 5 -1.72 8.35 7 -4 5 5.03 8.46 7 -4 6 18.89 10.61 7 -5 -6 31.73 13.30 7 -5 -5 102.72 19.98 -7 5 5 102.30 16.73 7 -5 -4 9.42 10.80 -7 5 4 16.67 9.02 -7 -5 3 98.54 15.82 7 -5 -3 107.32 21.60 -7 5 3 120.15 17.69 -7 -5 2 11.06 5.98 7 5 -2 -4.65 8.98 7 -5 -2 10.47 11.49 -7 5 2 2.13 7.02 -7 -5 1 31.30 8.04 7 5 -1 35.03 13.06 -7 5 1 29.19 10.71 -7 -5 0 19.54 6.14 -7 5 0 14.91 9.40 7 5 0 21.12 11.18 7 -5 0 7.21 9.47 -7 5 -1 33.96 11.76 7 5 1 31.11 12.18 7 -5 1 25.75 13.19 7 -5 1 26.23 10.91 -7 5 -2 19.08 10.19 7 5 2 9.84 8.62 7 -5 2 16.93 11.21 7 -5 2 22.48 10.34 7 5 3 207.89 28.06 -7 5 -3 227.43 24.93 7 -5 3 217.09 25.71 7 -5 4 1.30 7.55 7 5 4 16.45 10.59 7 -5 5 294.20 29.95 7 5 5 302.55 33.83 7 -5 6 15.60 10.00 7 -6 -6 26.40 11.88 7 -6 -5 13.51 10.54 -7 6 5 14.71 8.98 -7 -6 5 41.15 12.27 7 -6 -4 309.29 34.12 -7 -6 4 361.74 29.95 -7 6 4 375.24 30.09 7 -6 -3 8.42 10.83 -7 6 3 -1.06 7.13 -7 -6 3 6.48 8.44 -7 -6 3 1.98 7.60 7 -6 -2 15.92 10.54 -7 -6 2 21.58 10.28 -7 6 2 12.74 8.44 -7 -6 2 16.52 8.04 7 6 -1 25.12 11.69 -7 -6 1 45.22 12.62 -7 6 1 48.13 12.20 -7 -6 1 24.17 7.81 7 -6 0 14.56 11.72 7 6 0 22.30 10.74 -7 -6 0 19.20 10.41 -7 6 0 15.92 9.72 -7 -6 0 27.18 7.07 7 6 1 75.90 17.50 7 -6 1 63.51 17.68 7 -6 1 51.64 13.87 -7 -6 -1 77.34 15.56 -7 6 -1 77.09 15.66 -7 -6 -1 89.73 10.93 -7 -6 -2 67.58 15.07 -7 6 -2 72.30 14.87 7 6 2 63.15 15.82 7 -6 2 55.71 13.97 7 -6 3 12.16 8.90 -7 -6 -3 15.83 8.98 -7 6 -3 17.31 9.59 7 6 3 6.50 8.23 7 -6 4 21.50 10.69 7 6 4 27.63 12.09 7 -6 5 5.30 8.93 7 6 5 6.52 8.57 7 -7 -6 46.42 14.69 -7 -7 5 301.49 27.62 -7 7 5 263.11 25.80 7 -7 -5 272.24 31.24 -7 -7 4 35.29 10.63 -7 7 4 14.50 8.37 7 -7 -4 11.44 10.01 -7 -7 3 318.94 28.19 -7 7 3 321.68 27.91 -7 -7 3 300.11 27.12 7 -7 -3 310.63 35.21 -7 -7 2 47.41 11.51 -7 -7 2 70.08 14.43 -7 7 2 64.53 13.45 7 -7 -2 81.43 20.09 -7 -7 1 429.47 27.37 -7 -7 1 409.45 32.59 -7 7 1 354.85 30.96 -7 -7 0 41.86 8.66 -7 -7 0 50.61 11.86 -7 7 0 40.60 11.24 7 -7 0 28.85 11.77 7 7 0 55.02 15.64 -7 -7 -1 11.23 5.91 -7 -7 -1 10.39 7.07 -7 7 -1 16.30 7.84 7 -7 1 8.44 8.84 7 7 1 6.31 8.58 7 -7 2 6.99 7.85 -7 -7 -2 0.57 5.43 -7 -7 -2 2.32 7.27 -7 7 -2 5.89 8.27 7 7 2 -1.59 8.64 7 7 3 192.96 27.14 -7 -7 -3 181.86 21.99 -7 7 -3 185.38 22.36 7 -7 3 190.03 24.98 7 -7 4 42.92 13.66 7 7 4 62.12 16.48 7 -7 5 84.32 17.18 7 7 5 74.89 17.43 7 -8 -7 1.28 8.01 7 -8 -6 19.84 11.61 -7 -8 5 2.17 8.19 -7 8 5 1.04 6.55 7 -8 -5 9.10 9.52 -7 -8 4 382.00 31.32 -7 8 4 337.76 28.91 -7 -8 4 382.70 32.51 7 -8 -4 338.69 36.05 -7 -8 3 33.87 11.70 -7 -8 3 11.83 8.41 -7 8 3 3.14 7.05 7 -8 -3 13.98 12.02 -7 -8 2 54.74 12.33 -7 -8 2 45.27 12.34 -7 8 2 43.23 11.51 7 -8 -2 31.93 14.13 -7 -8 1 23.47 8.90 -7 -8 1 11.25 8.66 -7 8 1 4.45 7.33 7 -8 -1 9.11 10.54 -7 -8 0 9.20 5.77 -7 8 0 13.46 8.03 -7 -8 0 11.20 7.87 7 -8 0 8.52 8.46 -7 -8 -1 111.93 13.40 7 8 1 113.49 20.04 7 -8 1 98.43 19.01 -7 -8 -1 108.08 17.64 -7 8 -1 96.27 16.88 7 8 2 57.57 15.82 -7 -8 -2 56.19 10.52 -7 -8 -2 59.06 14.25 -7 8 -2 67.82 14.39 7 -8 2 81.98 17.20 7 -8 3 1.44 6.98 -7 -8 -3 2.21 7.27 -7 8 -3 9.03 6.91 7 8 3 4.66 7.86 7 -8 4 354.18 34.14 7 8 4 363.09 36.41 7 -8 5 -2.79 8.99 7 8 5 4.64 8.13 7 -9 -6 2.86 8.75 -7 -9 5 154.69 20.25 -7 9 5 124.82 18.25 7 -9 -5 146.89 23.91 -7 -9 4 2.42 9.90 -7 -9 4 12.02 9.34 -7 9 4 25.00 9.92 7 -9 -4 26.49 12.73 -7 -9 3 59.98 14.43 -7 -9 3 49.22 12.73 -7 9 3 61.22 13.18 7 -9 -3 64.75 17.77 -7 -9 2 16.67 8.92 -7 -9 2 26.97 10.39 -7 9 2 13.64 8.60 7 -9 -2 12.48 10.91 -7 -9 1 28.72 8.83 -7 -9 1 21.24 11.22 -7 9 1 17.71 9.33 7 -9 -1 7.40 9.37 -7 -9 0 52.32 10.28 -7 -9 0 47.87 13.22 -7 9 0 37.80 11.42 7 -9 0 51.24 15.00 -7 -9 -1 65.27 11.10 -7 -9 -1 61.86 14.81 -7 9 -1 53.06 13.62 7 -9 1 58.07 15.71 7 -9 2 28.14 11.64 -7 -9 -2 65.65 11.44 -7 -9 -2 52.41 13.43 -7 9 -2 42.32 12.29 7 9 2 79.32 17.57 7 -9 3 192.14 26.03 -7 -9 -3 173.79 21.63 -7 9 -3 188.33 22.18 7 9 3 171.72 24.98 7 -9 4 5.86 9.19 7 9 4 4.55 7.97 7 -10 -6 41.74 14.03 -7 -10 5 8.62 9.33 7 -10 -5 6.35 9.97 -7 -10 4 672.14 42.27 -7 10 4 631.71 40.77 -7 -10 4 560.17 42.08 -7 -10 3 72.61 14.58 -7 10 3 86.74 15.53 -7 -10 3 85.37 16.73 7 -10 -3 73.97 18.76 -7 -10 2 744.54 44.10 -7 10 2 629.26 40.61 -7 -10 2 651.90 39.96 7 -10 -2 656.88 52.53 -7 -10 1 1.11 8.64 -7 10 1 15.31 8.82 -7 -10 1 -3.33 6.19 -7 -10 0 6.65 9.20 -7 10 0 4.41 6.92 -7 -10 0 6.05 5.91 7 -10 0 6.03 8.73 -7 -10 -1 13.64 9.84 -7 10 -1 4.58 7.55 -7 -10 -1 12.48 6.68 7 -10 1 1.53 8.87 7 -10 2 204.19 27.23 -7 -10 -2 221.54 24.18 -7 10 -2 183.89 21.92 -7 -10 -2 196.74 19.50 7 -10 3 -7.59 8.25 -7 -10 -3 -2.20 7.89 -7 10 -3 3.34 7.34 7 -11 -6 5.78 9.51 -7 -11 5 60.89 17.03 7 -11 -5 91.47 19.59 -7 -11 4 22.87 10.60 -7 11 4 22.95 10.05 -7 -11 4 1.29 10.55 -7 -11 3 70.16 14.80 -7 11 3 74.79 14.20 -7 -11 3 66.12 15.28 7 -11 -3 81.29 19.92 -7 -11 2 7.62 8.51 -7 11 2 4.22 7.97 -7 -11 2 3.00 7.29 7 -11 -2 7.38 9.70 -7 11 1 71.39 14.72 -7 -11 1 109.80 17.37 -7 -11 1 92.87 15.06 -7 -11 0 46.43 12.84 -7 11 0 36.12 11.34 -7 -11 0 48.27 10.94 7 -11 0 35.73 13.12 -7 -11 -1 75.79 13.16 7 -11 1 110.42 21.01 -7 -11 -1 106.54 17.60 -7 11 -1 102.77 17.66 7 -11 2 148.56 24.13 -7 -11 -2 111.30 18.19 -7 11 -2 135.94 19.20 -7 -11 -2 110.98 16.13 7 -11 3 49.88 15.52 -7 11 -3 53.33 13.29 7 -12 -6 8.77 9.84 -7 -12 5 -1.45 10.16 7 -12 -5 16.20 11.60 -7 -12 4 10.74 8.53 -7 12 4 17.54 8.93 -7 -12 4 14.58 11.17 7 -12 -4 6.96 10.65 -7 -12 3 5.30 7.88 -7 12 3 4.08 6.86 -7 -12 3 6.99 9.53 7 -12 -3 8.96 10.06 -7 -12 2 51.45 13.37 -7 12 2 55.87 12.70 -7 -12 2 57.35 13.77 7 -12 -2 39.44 14.96 -7 -12 1 5.48 9.24 -7 12 1 2.14 7.21 -7 -12 1 16.54 9.31 -7 -12 0 56.15 13.90 -7 12 0 57.70 13.41 -7 -12 0 73.43 13.43 7 -12 0 57.37 16.66 -7 -12 -1 5.54 8.67 -7 12 -1 1.11 7.63 -7 -12 -1 21.08 9.17 7 -12 1 1.62 8.80 -7 -12 -2 743.27 40.96 7 -12 2 686.75 50.98 -7 -12 -2 747.84 44.85 -7 12 -2 667.82 42.82 7 -13 -5 127.51 23.04 -7 -13 5 132.26 23.06 -7 -13 4 2.14 8.74 -7 13 4 1.02 7.60 7 -13 -4 28.08 14.15 -7 -13 4 5.40 9.67 -7 -13 3 220.60 23.91 -7 13 3 227.26 23.57 7 -13 -3 224.75 31.06 -7 -13 3 159.21 22.78 -7 -13 2 115.19 17.99 -7 13 2 114.21 17.42 -7 -13 2 83.48 15.75 -7 -13 1 239.68 24.71 -7 13 1 197.95 22.44 -7 -13 1 242.63 23.51 -7 -13 0 22.00 9.90 -7 13 0 8.65 7.29 7 -13 0 16.41 11.76 -7 -13 0 27.04 9.73 -7 -13 -1 337.61 29.61 -7 13 -1 300.63 27.88 -7 -13 -1 276.92 25.03 -7 -13 -2 3.17 7.86 -7 13 -2 7.43 8.43 -7 -13 -2 8.55 8.43 7 -14 -5 1.68 9.70 -7 -14 4 108.20 17.90 7 -14 -4 111.49 22.39 -7 -14 4 132.41 21.94 -7 -14 3 22.33 9.80 7 -14 -3 24.25 13.10 -7 -14 3 18.32 10.44 -7 -14 2 44.75 12.66 -7 14 2 27.35 10.05 -7 -14 2 36.04 12.39 -7 -14 1 10.79 9.09 -7 14 1 1.05 7.78 -7 -14 1 5.01 8.20 -7 -14 0 177.54 21.73 -7 14 0 146.17 19.69 -7 -14 0 155.79 19.24 -7 -14 -1 4.31 8.56 -7 14 -1 28.06 10.61 -7 -14 -1 16.12 8.84 -7 -14 -2 134.02 19.05 -7 -14 -2 129.50 18.96 7 -15 -5 15.38 13.36 -7 -15 4 58.10 13.80 7 -15 -4 35.81 15.94 -7 -15 3 55.82 13.55 7 -15 -3 43.73 15.62 -7 -15 3 71.54 15.92 -7 -15 2 106.44 17.74 -7 -15 2 120.33 18.74 -7 -15 1 136.40 19.81 -7 -15 1 168.02 21.50 -7 -15 0 4.37 9.82 -7 -15 0 7.99 8.41 -7 -15 -1 167.41 21.02 -7 -15 -1 176.63 21.02 -7 -15 -2 29.21 11.56 -7 -15 -2 47.87 13.47 -7 -16 3 1.08 6.80 -7 -16 3 -1.28 11.05 -7 -16 2 36.53 12.09 -7 -16 2 32.33 11.49 -7 -16 1 1.07 7.82 -7 -16 1 3.22 8.91 -7 -16 0 75.15 14.96 -7 -16 0 79.35 15.34 -7 -16 -1 3.08 7.64 -7 -16 -1 13.70 9.48 -7 -16 -2 103.27 18.68 -7 -17 3 119.96 18.62 -7 -17 2 9.55 10.10 -7 -17 2 8.33 8.35 -7 -17 1 38.59 11.88 -7 -17 1 27.80 10.84 -7 -17 0 18.02 9.54 -7 -17 0 21.78 10.27 -7 -17 -1 53.59 13.32 -7 -17 -1 67.46 15.04 -7 -17 -2 20.06 11.24 -7 -18 3 11.70 9.21 -7 -18 2 36.81 11.38 -7 -18 1 5.33 7.18 -7 -18 0 7.12 7.14 -7 -18 0 5.70 8.62 -7 -18 -1 -0.99 7.75 -7 -18 -1 2.32 7.97 -7 -18 -2 78.51 16.79 8 -3 2 -1.41 7.93 8 -3 3 14.42 10.72 8 -4 2 80.35 18.10 0 0 0 0.00 0.00 TITL CSP-SALC in P2/c REM P2/c (#13 in standard setting) CELL 0.71073 5.920345 21.561764 9.071552 90.0000 91.2661 90.0000 ZERR 1.00 0.000220 0.000935 0.000421 0.0000 0.0041 0.0000 LATT 1 SYMM -x, y,-z+1/2 SFAC C H O Cu UNIT 56.00 52.00 12.00 2.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 55011 _olex2_submission_special_instructions 'No special instructions were received'