####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_ar396 _audit_block_doi 10.5517/ccdc.csd.cc28yv58 _database_code_depnum_ccdc_archive 'CCDC 2114050' loop_ _citation_id _citation_doi _citation_year 1 10.1021/acsami.2c00847 2022 loop_ _audit_author_name _audit_author_address 'Sergey Belyakov' ;Latvian Institute of Organic Synthesis Latvia ; _audit_update_record ; 2021-10-05 deposited with the CCDC. 2024-01-17 downloaded from the CCDC. ; _audit_creation_method SHELXL-2016/6 _shelx_SHELXL_version_number 2016/6 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C31 H33 Cu N2 S, 0.5(C4 H8 O) ' _chemical_formula_sum 'C33 H37 Cu N2 O0.50 S' _chemical_formula_weight 565.24 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' Cu Cu -1.9646 0.5888 '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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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/c' _space_group_name_Hall '-P 2ybc' _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.1922(2) _cell_length_b 22.4525(6) _cell_length_c 12.5820(3) _cell_angle_alpha 90 _cell_angle_beta 91.672(2) _cell_angle_gamma 90 _cell_volume 2878.04(12) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0(1) _cell_measurement_reflns_used 4907 _cell_measurement_theta_min 0.9 _cell_measurement_theta_max 75.0 _exptl_crystal_description Block _exptl_crystal_colour 'Colourless ' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.305 _exptl_crystal_F_000 1192 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _exptl_absorpt_coefficient_mu 1.936 _exptl_absorpt_correction_T_min 0.838 _exptl_absorpt_correction_T_max 0.901 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 150.0(1) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku, XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_reflns_number 37146 _diffrn_reflns_av_unetI/netI 0.0305 _diffrn_reflns_av_R_equivalents 0.0518 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.938 _diffrn_reflns_theta_max 77.872 _diffrn_reflns_theta_full 67.684 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_point_group_measured_fraction_full 0.999 _reflns_number_total 6099 _reflns_number_gt 5698 _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 'SHELXT 2014/4 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _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^)+(0.0771P)^2^+1.1346P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 6099 _refine_ls_number_parameters 340 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0450 _refine_ls_R_factor_gt 0.0432 _refine_ls_wR_factor_ref 0.1244 _refine_ls_wR_factor_gt 0.1216 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.005 _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 0.71692(3) 0.61738(2) 0.60581(2) 0.03317(11) Uani 1 1 d . . . . . S11 S 1.01647(4) 0.57779(2) 0.57352(4) 0.03965(13) Uani 1 1 d . . . . . N13 N 0.88632(13) 0.62813(5) 0.43118(11) 0.0266(3) Uani 1 1 d . . . . . N9 N 0.55930(16) 0.62909(6) 0.67142(12) 0.0342(3) Uani 1 1 d . . . . . C20 C 0.77654(14) 0.65179(7) 0.36837(12) 0.0257(3) Uani 1 1 d . . . . . C25 C 0.69456(15) 0.61077(7) 0.31540(12) 0.0272(3) Uani 1 1 d . . . . . C24 C 0.59159(16) 0.63418(8) 0.25253(14) 0.0348(3) Uani 1 1 d . . . . . H24 H 0.535665 0.608403 0.215195 0.042 Uiso 1 1 calc R U . . . C29 C 0.71329(16) 0.54399(7) 0.32489(13) 0.0300(3) Uani 1 1 d . . . . . H29 H 0.788927 0.537022 0.373170 0.036 Uiso 1 1 calc R U . . . C19 C 1.00725(16) 0.61755(6) 0.38606(14) 0.0293(3) Uani 1 1 d . . . . . C21 C 0.76014(16) 0.71359(7) 0.36156(14) 0.0316(3) Uani 1 1 d . . . . . C23 C 0.57142(17) 0.69482(9) 0.24484(15) 0.0393(4) Uani 1 1 d . . . . . H23 H 0.502009 0.709413 0.202868 0.047 Uiso 1 1 calc R U . . . C22 C 0.65397(18) 0.73414(8) 0.29929(16) 0.0388(4) Uani 1 1 d . . . . . H22 H 0.638342 0.774860 0.294232 0.047 Uiso 1 1 calc R U . . . C12 C 0.87154(18) 0.60976(7) 0.53199(14) 0.0314(3) Uani 1 1 d . . . . . C9A C 0.52472(19) 0.61351(7) 0.77346(14) 0.0356(4) Uani 1 1 d . . . . . C14 C 1.03828(16) 0.63640(8) 0.27587(14) 0.0341(3) Uani 1 1 d . . . . . H14A H 1.012553 0.677597 0.265018 0.041 Uiso 1 1 calc R U . . . H14B H 0.989440 0.612069 0.224765 0.041 Uiso 1 1 calc R U . . . C18 C 1.09139(16) 0.58913(7) 0.45370(15) 0.0354(4) Uani 1 1 d . . . . . C8A C 0.45658(19) 0.66340(7) 0.63131(14) 0.0366(4) Uani 1 1 d . . . . . C26 C 0.8512(2) 0.75666(8) 0.41964(17) 0.0421(4) Uani 1 1 d . . . . . H26 H 0.928318 0.734345 0.445657 0.050 Uiso 1 1 calc R U . . . C4A C 0.4020(2) 0.63785(8) 0.79929(15) 0.0393(4) Uani 1 1 d . . . . . C8 C 0.4460(2) 0.69065(8) 0.53099(17) 0.0452(4) Uani 1 1 d . . . . . H8 H 0.511650 0.686284 0.481756 0.054 Uiso 1 1 calc R U . . . C30 C 0.59421(19) 0.51470(8) 0.37382(17) 0.0424(4) Uani 1 1 d . . . . . H30A H 0.578025 0.532819 0.441291 0.064 Uiso 1 1 calc R U . . . H30B H 0.610868 0.472955 0.383717 0.064 Uiso 1 1 calc R U . . . H30C H 0.518801 0.519897 0.327229 0.064 Uiso 1 1 calc R U . . . C1 C 0.5964(2) 0.57867(9) 0.84687(15) 0.0427(4) Uani 1 1 d . . . . . H1 H 0.676623 0.562071 0.829642 0.051 Uiso 1 1 calc R U . . . C4 C 0.3519(2) 0.62780(9) 0.90045(18) 0.0511(5) Uani 1 1 d . . . . . H4 H 0.271328 0.643718 0.918657 0.061 Uiso 1 1 calc R U . . . C15 C 1.18544(19) 0.62961(10) 0.2588(2) 0.0488(5) Uani 1 1 d . . . . . H15A H 1.202096 0.631547 0.183400 0.059 Uiso 1 1 calc R U . . . H15B H 1.232228 0.662173 0.293598 0.059 Uiso 1 1 calc R U . . . C3 C 0.4241(3) 0.59392(11) 0.97234(17) 0.0568(6) Uani 1 1 d . . . . . H3 H 0.391938 0.587166 1.039694 0.068 Uiso 1 1 calc R U . . . C17 C 1.22570(18) 0.56868(9) 0.4247(2) 0.0499(5) Uani 1 1 d . . . . . H17A H 1.240643 0.528410 0.450253 0.060 Uiso 1 1 calc R U . . . H17B H 1.291684 0.594427 0.457570 0.060 Uiso 1 1 calc R U . . . C2 C 0.5442(3) 0.56970(11) 0.94580(17) 0.0539(6) Uani 1 1 d . . . . . H2 H 0.590595 0.546888 0.995803 0.065 Uiso 1 1 calc R U . . . C5 C 0.2459(2) 0.70410(9) 0.6796(2) 0.0543(5) Uani 1 1 d . . . . . H5 H 0.179317 0.708805 0.727883 0.065 Uiso 1 1 calc R U . . . C7 C 0.3358(3) 0.72395(9) 0.5078(2) 0.0576(6) Uani 1 1 d . . . . . H7 H 0.327229 0.742566 0.441930 0.069 Uiso 1 1 calc R U . . . C31 C 0.7432(3) 0.51514(9) 0.21867(18) 0.0540(5) Uani 1 1 d . . . . . H31A H 0.668755 0.519386 0.170777 0.081 Uiso 1 1 calc R U . . . H31B H 0.761756 0.473611 0.229376 0.081 Uiso 1 1 calc R U . . . H31C H 0.818020 0.534237 0.188941 0.081 Uiso 1 1 calc R U . . . C27 C 0.8982(2) 0.80577(9) 0.3461(2) 0.0543(5) Uani 1 1 d . . . . . H27A H 0.932280 0.788280 0.283015 0.081 Uiso 1 1 calc R U . . . H27B H 0.966002 0.828463 0.381981 0.081 Uiso 1 1 calc R U . . . H27C H 0.826036 0.831486 0.327185 0.081 Uiso 1 1 calc R U . . . C28 C 0.7836(3) 0.78330(11) 0.5161(2) 0.0643(7) Uani 1 1 d . . . . . H28A H 0.705247 0.803747 0.492789 0.096 Uiso 1 1 calc R U . . . H28B H 0.842021 0.810852 0.551684 0.096 Uiso 1 1 calc R U . . . H28C H 0.761336 0.751954 0.564255 0.096 Uiso 1 1 calc R U . . . C16 C 1.2359(2) 0.57058(11) 0.3035(2) 0.0576(6) Uani 1 1 d . . . . . H16A H 1.326784 0.565222 0.284691 0.069 Uiso 1 1 calc R U . . . H16B H 1.185159 0.538166 0.272177 0.069 Uiso 1 1 calc R U . . . C6 C 0.2364(3) 0.73044(10) 0.5810(3) 0.0631(6) Uani 1 1 d . . . . . H6 H 0.162590 0.752965 0.562814 0.076 Uiso 1 1 calc R U . . . C4B C 0.35714(19) 0.67011(7) 0.70636(16) 0.0404(4) Uani 1 1 d . . . . . O1S O 1.0662(5) 0.5220(2) 0.1028(4) 0.0888(13) Uiso 0.5 1 d . . P A 1 C2S C 1.0444(6) 0.5571(3) 0.0073(5) 0.0734(15) Uiso 0.5 1 d . . P A 1 H2SA H 1.012638 0.595301 0.031534 0.088 Uiso 0.5 1 d R U P A 1 H2SB H 1.121018 0.563011 -0.035336 0.088 Uiso 0.5 1 d R U P A 1 C3S C 0.9381(8) 0.5344(3) -0.0467(6) 0.0716(18) Uiso 0.5 1 d . . P A 1 H3SA H 0.956302 0.535167 -0.121900 0.086 Uiso 0.5 1 d R U P A 1 H3SB H 0.854492 0.553997 -0.037210 0.086 Uiso 0.5 1 d R U P A 1 C4S C 0.9226(7) 0.4710(3) -0.0169(6) 0.0758(15) Uiso 0.5 1 d . . P A 1 H4SA H 0.940121 0.443382 -0.074160 0.091 Uiso 0.5 1 d R U P A 1 H4SB H 0.837170 0.462412 0.011440 0.091 Uiso 0.5 1 d R U P A 1 C5S C 1.0331(10) 0.4632(5) 0.0745(8) 0.092(3) Uiso 0.5 1 d . . P A 1 H5SA H 1.003183 0.441677 0.136071 0.111 Uiso 0.5 1 d R U P A 1 H5SB H 1.110113 0.443207 0.048381 0.111 Uiso 0.5 1 d R U P A 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.04723(18) 0.02650(16) 0.02589(16) 0.00025(8) 0.00283(11) -0.00503(9) S11 0.0442(2) 0.0343(2) 0.0396(2) 0.01008(17) -0.01410(18) -0.00309(16) N13 0.0319(6) 0.0201(5) 0.0275(6) 0.0004(5) -0.0016(5) 0.0014(5) N9 0.0493(8) 0.0252(6) 0.0282(7) -0.0013(5) 0.0041(6) -0.0077(6) C20 0.0289(7) 0.0230(7) 0.0252(7) 0.0032(5) 0.0020(5) 0.0044(5) C25 0.0296(7) 0.0263(7) 0.0256(7) 0.0034(5) 0.0017(6) 0.0022(5) C24 0.0324(8) 0.0400(9) 0.0319(8) 0.0075(7) -0.0028(6) 0.0005(7) C29 0.0334(8) 0.0241(7) 0.0321(8) -0.0011(6) -0.0040(6) -0.0009(6) C19 0.0298(7) 0.0211(7) 0.0368(9) -0.0007(6) -0.0031(6) 0.0002(5) C21 0.0383(8) 0.0229(7) 0.0338(8) 0.0041(6) 0.0059(6) 0.0035(6) C23 0.0360(8) 0.0415(10) 0.0402(9) 0.0162(7) -0.0003(7) 0.0085(7) C22 0.0430(9) 0.0285(8) 0.0452(10) 0.0140(7) 0.0060(7) 0.0113(7) C12 0.0433(9) 0.0228(7) 0.0276(8) 0.0012(6) -0.0057(6) -0.0021(6) C9A 0.0518(10) 0.0261(8) 0.0290(8) -0.0027(6) 0.0047(7) -0.0148(7) C14 0.0335(8) 0.0316(8) 0.0372(9) 0.0015(7) 0.0028(6) 0.0051(6) C18 0.0332(8) 0.0264(7) 0.0459(10) 0.0054(7) -0.0095(7) -0.0021(6) C8A 0.0529(10) 0.0209(7) 0.0361(9) -0.0033(6) 0.0014(7) -0.0088(7) C26 0.0524(10) 0.0211(7) 0.0526(11) -0.0029(7) -0.0011(8) 0.0011(7) C4A 0.0543(10) 0.0253(8) 0.0389(9) -0.0070(7) 0.0094(8) -0.0151(7) C8 0.0677(12) 0.0273(8) 0.0405(10) 0.0015(7) -0.0008(9) -0.0058(8) C30 0.0415(9) 0.0340(9) 0.0514(11) 0.0119(8) -0.0020(8) -0.0056(7) C1 0.0546(11) 0.0377(9) 0.0357(9) 0.0040(7) -0.0025(8) -0.0158(8) C4 0.0679(13) 0.0407(10) 0.0460(11) -0.0130(8) 0.0215(10) -0.0234(9) C15 0.0336(9) 0.0499(11) 0.0632(13) 0.0123(10) 0.0061(8) 0.0005(8) C3 0.0813(16) 0.0581(13) 0.0316(10) -0.0033(9) 0.0122(10) -0.0329(12) C17 0.0309(9) 0.0396(10) 0.0786(15) 0.0153(10) -0.0101(9) 0.0015(7) C2 0.0735(14) 0.0551(12) 0.0327(10) 0.0083(8) -0.0057(9) -0.0293(11) C5 0.0516(11) 0.0337(10) 0.0776(16) -0.0101(10) 0.0052(10) -0.0027(8) C7 0.0841(16) 0.0312(9) 0.0564(13) 0.0028(9) -0.0134(12) -0.0008(10) C31 0.0806(15) 0.0359(10) 0.0462(11) -0.0104(8) 0.0136(10) -0.0052(10) C27 0.0586(12) 0.0316(9) 0.0733(15) 0.0001(9) 0.0141(11) -0.0064(8) C28 0.1006(19) 0.0428(11) 0.0502(13) -0.0137(10) 0.0145(12) -0.0132(12) C16 0.0334(9) 0.0562(13) 0.0840(17) 0.0133(11) 0.0126(10) 0.0137(9) C6 0.0656(14) 0.0341(10) 0.0884(19) -0.0012(11) -0.0160(13) 0.0048(10) C4B 0.0505(10) 0.0232(7) 0.0477(10) -0.0059(7) 0.0057(8) -0.0089(7) _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 N9 1.8463(16) . ? Cu1 C12 1.8603(19) . ? S11 C12 1.7103(18) . ? S11 C18 1.728(2) . ? N13 C12 1.346(2) . ? N13 C19 1.392(2) . ? N13 C20 1.4516(19) . ? N9 C8A 1.383(2) . ? N9 C9A 1.386(2) . ? C20 C25 1.399(2) . ? C20 C21 1.400(2) . ? C25 C24 1.398(2) . ? C25 C29 1.516(2) . ? C24 C23 1.380(3) . ? C24 H24 0.9300 . ? C29 C31 1.524(3) . ? C29 C30 1.526(2) . ? C29 H29 0.9800 . ? C19 C18 1.351(2) . ? C19 C14 1.492(2) . ? C21 C22 1.396(2) . ? C21 C26 1.514(3) . ? C23 C22 1.387(3) . ? C23 H23 0.9300 . ? C22 H22 0.9300 . ? C9A C1 1.400(3) . ? C9A C4A 1.412(3) . ? C14 C15 1.529(2) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C18 C17 1.499(3) . ? C8A C8 1.404(3) . ? C8A C4B 1.413(3) . ? C26 C27 1.525(3) . ? C26 C28 1.535(3) . ? C26 H26 0.9800 . ? C4A C4 1.403(3) . ? C4A C4B 1.439(3) . ? C8 C7 1.373(3) . ? C8 H8 0.9300 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C1 C2 1.383(3) . ? C1 H1 0.9300 . ? C4 C3 1.379(4) . ? C4 H4 0.9300 . ? C15 C16 1.523(3) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C3 C2 1.389(4) . ? C3 H3 0.9300 . ? C17 C16 1.533(4) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C2 H2 0.9300 . ? C5 C6 1.375(4) . ? C5 C4B 1.399(3) . ? C5 H5 0.9300 . ? C7 C6 1.397(4) . ? C7 H7 0.9300 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C6 H6 0.9300 . ? C3S C4S 1.482(10) . ? C4S H4SA 0.9699 . ? C4S H4SB 0.9701 . ? 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 N9 Cu1 C12 175.66(7) . . ? C12 S11 C18 94.09(8) . . ? C12 N13 C19 117.16(14) . . ? C12 N13 C20 121.28(14) . . ? C19 N13 C20 121.20(13) . . ? C8A N9 C9A 105.56(16) . . ? C8A N9 Cu1 125.12(12) . . ? C9A N9 Cu1 128.78(14) . . ? C25 C20 C21 123.68(14) . . ? C25 C20 N13 117.29(13) . . ? C21 C20 N13 119.01(14) . . ? C24 C25 C20 116.74(14) . . ? C24 C25 C29 120.48(15) . . ? C20 C25 C29 122.78(14) . . ? C23 C24 C25 121.23(17) . . ? C23 C24 H24 119.4 . . ? C25 C24 H24 119.4 . . ? C25 C29 C31 112.29(15) . . ? C25 C29 C30 110.99(14) . . ? C31 C29 C30 110.64(16) . . ? C25 C29 H29 107.6 . . ? C31 C29 H29 107.6 . . ? C30 C29 H29 107.6 . . ? C18 C19 N13 112.15(16) . . ? C18 C19 C14 124.86(16) . . ? N13 C19 C14 122.99(14) . . ? C22 C21 C20 116.83(16) . . ? C22 C21 C26 120.95(15) . . ? C20 C21 C26 122.22(15) . . ? C24 C23 C22 120.43(16) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C23 C22 C21 121.08(16) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? N13 C12 S11 107.27(13) . . ? N13 C12 Cu1 124.19(12) . . ? S11 C12 Cu1 128.52(10) . . ? N9 C9A C1 127.61(19) . . ? N9 C9A C4A 111.51(17) . . ? C1 C9A C4A 120.89(18) . . ? C19 C14 C15 109.71(15) . . ? C19 C14 H14A 109.7 . . ? C15 C14 H14A 109.7 . . ? C19 C14 H14B 109.7 . . ? C15 C14 H14B 109.7 . . ? H14A C14 H14B 108.2 . . ? C19 C18 C17 123.99(18) . . ? C19 C18 S11 109.30(14) . . ? C17 C18 S11 126.64(14) . . ? N9 C8A C8 127.45(18) . . ? N9 C8A C4B 111.44(16) . . ? C8 C8A C4B 121.10(19) . . ? C21 C26 C27 111.61(18) . . ? C21 C26 C28 110.34(18) . . ? C27 C26 C28 110.73(17) . . ? C21 C26 H26 108.0 . . ? C27 C26 H26 108.0 . . ? C28 C26 H26 108.0 . . ? C4 C4A C9A 119.7(2) . . ? C4 C4A C4B 134.6(2) . . ? C9A C4A C4B 105.69(16) . . ? C7 C8 C8A 118.0(2) . . ? C7 C8 H8 121.0 . . ? C8A C8 H8 121.0 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C2 C1 C9A 117.9(2) . . ? C2 C1 H1 121.0 . . ? C9A C1 H1 121.0 . . ? C3 C4 C4A 118.8(2) . . ? C3 C4 H4 120.6 . . ? C4A C4 H4 120.6 . . ? C16 C15 C14 110.92(16) . . ? C16 C15 H15A 109.5 . . ? C14 C15 H15A 109.5 . . ? C16 C15 H15B 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 108.0 . . ? C4 C3 C2 121.05(19) . . ? C4 C3 H3 119.5 . . ? C2 C3 H3 119.5 . . ? C18 C17 C16 108.82(16) . . ? C18 C17 H17A 109.9 . . ? C16 C17 H17A 109.9 . . ? C18 C17 H17B 109.9 . . ? C16 C17 H17B 109.9 . . ? H17A C17 H17B 108.3 . . ? C1 C2 C3 121.6(2) . . ? C1 C2 H2 119.2 . . ? C3 C2 H2 119.2 . . ? C6 C5 C4B 119.1(2) . . ? C6 C5 H5 120.4 . . ? C4B C5 H5 120.4 . . ? C8 C7 C6 121.4(2) . . ? C8 C7 H7 119.3 . . ? C6 C7 H7 119.3 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C15 C16 C17 111.1(2) . . ? C15 C16 H16A 109.4 . . ? C17 C16 H16A 109.4 . . ? C15 C16 H16B 109.4 . . ? C17 C16 H16B 109.4 . . ? H16A C16 H16B 108.0 . . ? C5 C6 C7 121.1(2) . . ? C5 C6 H6 119.4 . . ? C7 C6 H6 119.4 . . ? C5 C4B C8A 119.3(2) . . ? C5 C4B C4A 134.9(2) . . ? C8A C4B C4A 105.81(17) . . ? C2S C4S O1S 103.2(10) 3_765 3_765 ? C5S O1S C2S 105.7(6) . . ? 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 C12 N13 C20 C25 -84.51(18) . . . . ? C19 N13 C20 C25 88.44(18) . . . . ? C12 N13 C20 C21 97.15(18) . . . . ? C19 N13 C20 C21 -89.89(18) . . . . ? C21 C20 C25 C24 0.2(2) . . . . ? N13 C20 C25 C24 -178.07(14) . . . . ? C21 C20 C25 C29 -179.32(15) . . . . ? N13 C20 C25 C29 2.4(2) . . . . ? C20 C25 C24 C23 -0.9(2) . . . . ? C29 C25 C24 C23 178.58(16) . . . . ? C24 C25 C29 C31 63.0(2) . . . . ? C20 C25 C29 C31 -117.57(19) . . . . ? C24 C25 C29 C30 -61.5(2) . . . . ? C20 C25 C29 C30 118.00(17) . . . . ? C12 N13 C19 C18 0.6(2) . . . . ? C20 N13 C19 C18 -172.67(13) . . . . ? C12 N13 C19 C14 -178.89(14) . . . . ? C20 N13 C19 C14 7.9(2) . . . . ? C25 C20 C21 C22 1.1(2) . . . . ? N13 C20 C21 C22 179.32(14) . . . . ? C25 C20 C21 C26 -179.71(16) . . . . ? N13 C20 C21 C26 -1.5(2) . . . . ? C25 C24 C23 C22 0.4(3) . . . . ? C24 C23 C22 C21 1.0(3) . . . . ? C20 C21 C22 C23 -1.7(3) . . . . ? C26 C21 C22 C23 179.12(17) . . . . ? C19 N13 C12 S11 0.31(17) . . . . ? C20 N13 C12 S11 173.54(11) . . . . ? C19 N13 C12 Cu1 -178.08(11) . . . . ? C20 N13 C12 Cu1 -4.9(2) . . . . ? C18 S11 C12 N13 -0.81(12) . . . . ? C18 S11 C12 Cu1 177.48(11) . . . . ? C8A N9 C9A C1 179.77(16) . . . . ? Cu1 N9 C9A C1 -8.4(2) . . . . ? C8A N9 C9A C4A -0.53(18) . . . . ? Cu1 N9 C9A C4A 171.28(12) . . . . ? C18 C19 C14 C15 -10.7(2) . . . . ? N13 C19 C14 C15 168.65(15) . . . . ? N13 C19 C18 C17 176.17(16) . . . . ? C14 C19 C18 C17 -4.4(3) . . . . ? N13 C19 C18 S11 -1.14(17) . . . . ? C14 C19 C18 S11 178.30(13) . . . . ? C12 S11 C18 C19 1.14(13) . . . . ? C12 S11 C18 C17 -176.08(17) . . . . ? C9A N9 C8A C8 178.91(17) . . . . ? Cu1 N9 C8A C8 6.7(2) . . . . ? C9A N9 C8A C4B 0.19(18) . . . . ? Cu1 N9 C8A C4B -172.01(11) . . . . ? C22 C21 C26 C27 -49.6(2) . . . . ? C20 C21 C26 C27 131.22(18) . . . . ? C22 C21 C26 C28 74.0(2) . . . . ? C20 C21 C26 C28 -105.2(2) . . . . ? N9 C9A C4A C4 -178.74(15) . . . . ? C1 C9A C4A C4 1.0(2) . . . . ? N9 C9A C4A C4B 0.66(18) . . . . ? C1 C9A C4A C4B -179.62(15) . . . . ? N9 C8A C8 C7 -178.79(18) . . . . ? C4B C8A C8 C7 -0.2(3) . . . . ? N9 C9A C1 C2 178.65(17) . . . . ? C4A C9A C1 C2 -1.0(3) . . . . ? C9A C4A C4 C3 -0.3(3) . . . . ? C4B C4A C4 C3 -179.48(19) . . . . ? C19 C14 C15 C16 44.1(2) . . . . ? C4A C4 C3 C2 -0.3(3) . . . . ? C19 C18 C17 C16 -14.4(3) . . . . ? S11 C18 C17 C16 162.49(15) . . . . ? C9A C1 C2 C3 0.4(3) . . . . ? C4 C3 C2 C1 0.3(3) . . . . ? C8A C8 C7 C6 -0.4(3) . . . . ? C14 C15 C16 C17 -65.6(3) . . . . ? C18 C17 C16 C15 47.8(2) . . . . ? C4B C5 C6 C7 -0.2(3) . . . . ? C8 C7 C6 C5 0.6(4) . . . . ? C6 C5 C4B C8A -0.4(3) . . . . ? C6 C5 C4B C4A 178.5(2) . . . . ? N9 C8A C4B C5 179.37(16) . . . . ? C8 C8A C4B C5 0.6(3) . . . . ? N9 C8A C4B C4A 0.20(19) . . . . ? C8 C8A C4B C4A -178.61(16) . . . . ? C4 C4A C4B C5 -0.2(4) . . . . ? C9A C4A C4B C5 -179.5(2) . . . . ? C4 C4A C4B C8A 178.75(19) . . . . ? C9A C4A C4B C8A -0.50(18) . . . . ? _refine_diff_density_max 0.475 _refine_diff_density_min -0.646 _refine_diff_density_rms 0.074 _shelx_res_file ; TITL ar396_a.res in P2(1)/c ar396.res created by SHELXL-2016/6 at 20:53:31 on 11-Apr-2021 REM Old TITL AR396 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.158, Rweak 0.008, Alpha 0.042, Orientation as input REM Formula found by SHELXT: C2 C25 S Cu CELL 1.54184 10.1922 22.4525 12.582 90 91.672 90 ZERR 4 0.0002 0.0006 0.0003 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cu N O S UNIT 132 148 4 8 2 4 L.S. 3 PLAN 7 CONF MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.077100 1.134600 FVAR 0.34825 CU1 3 0.716916 0.617378 0.605813 11.00000 0.04723 0.02650 = 0.02589 0.00025 0.00283 -0.00503 S11 6 1.016466 0.577794 0.573517 11.00000 0.04417 0.03429 = 0.03959 0.01008 -0.01410 -0.00309 N13 4 0.886324 0.628132 0.431176 11.00000 0.03186 0.02012 = 0.02752 0.00041 -0.00165 0.00138 N9 4 0.559298 0.629086 0.671424 11.00000 0.04934 0.02523 = 0.02821 -0.00128 0.00406 -0.00770 C20 1 0.776543 0.651794 0.368375 11.00000 0.02886 0.02300 = 0.02525 0.00320 0.00203 0.00436 C25 1 0.694555 0.610768 0.315400 11.00000 0.02960 0.02632 = 0.02563 0.00341 0.00169 0.00219 C24 1 0.591595 0.634179 0.252528 11.00000 0.03238 0.03999 = 0.03188 0.00753 -0.00279 0.00051 AFIX 43 H24 2 0.535665 0.608403 0.215195 11.00000 -1.20000 AFIX 0 C29 1 0.713291 0.543988 0.324892 11.00000 0.03338 0.02406 = 0.03214 -0.00111 -0.00399 -0.00093 AFIX 13 H29 2 0.788927 0.537022 0.373170 11.00000 -1.20000 AFIX 0 C19 1 1.007247 0.617545 0.386061 11.00000 0.02980 0.02105 = 0.03685 -0.00071 -0.00311 0.00017 C21 1 0.760139 0.713586 0.361558 11.00000 0.03832 0.02288 = 0.03380 0.00410 0.00594 0.00353 C23 1 0.571419 0.694819 0.244839 11.00000 0.03596 0.04152 = 0.04020 0.01619 -0.00031 0.00849 AFIX 43 H23 2 0.502009 0.709413 0.202868 11.00000 -1.20000 AFIX 0 C22 1 0.653971 0.734135 0.299288 11.00000 0.04298 0.02854 = 0.04524 0.01401 0.00604 0.01131 AFIX 43 H22 2 0.638342 0.774860 0.294232 11.00000 -1.20000 AFIX 0 C12 1 0.871536 0.609764 0.531995 11.00000 0.04334 0.02283 = 0.02763 0.00117 -0.00573 -0.00205 C9A 1 0.524716 0.613511 0.773460 11.00000 0.05180 0.02606 = 0.02903 -0.00266 0.00468 -0.01477 C14 1 1.038277 0.636399 0.275867 11.00000 0.03352 0.03157 = 0.03721 0.00155 0.00276 0.00508 AFIX 23 H14A 2 1.012553 0.677597 0.265018 11.00000 -1.20000 H14B 2 0.989440 0.612069 0.224765 11.00000 -1.20000 AFIX 0 C18 1 1.091386 0.589127 0.453700 11.00000 0.03323 0.02642 = 0.04591 0.00538 -0.00945 -0.00211 C8A 1 0.456580 0.663396 0.631309 11.00000 0.05285 0.02090 = 0.03608 -0.00334 0.00140 -0.00877 C26 1 0.851232 0.756657 0.419641 11.00000 0.05238 0.02107 = 0.05259 -0.00285 -0.00109 0.00112 AFIX 13 H26 2 0.928318 0.734345 0.445657 11.00000 -1.20000 AFIX 0 C4A 1 0.401983 0.637847 0.799290 11.00000 0.05426 0.02533 = 0.03887 -0.00697 0.00940 -0.01511 C8 1 0.446029 0.690648 0.530993 11.00000 0.06771 0.02726 = 0.04048 0.00147 -0.00077 -0.00581 AFIX 43 H8 2 0.511650 0.686284 0.481756 11.00000 -1.20000 AFIX 0 C30 1 0.594206 0.514699 0.373818 11.00000 0.04152 0.03399 = 0.05139 0.01193 -0.00196 -0.00563 AFIX 137 H30A 2 0.578025 0.532819 0.441291 11.00000 -1.50000 H30B 2 0.610868 0.472955 0.383717 11.00000 -1.50000 H30C 2 0.518801 0.519897 0.327229 11.00000 -1.50000 AFIX 0 C1 1 0.596391 0.578669 0.846868 11.00000 0.05460 0.03774 = 0.03567 0.00397 -0.00248 -0.01581 AFIX 43 H1 2 0.676623 0.562071 0.829642 11.00000 -1.20000 AFIX 0 C4 1 0.351859 0.627799 0.900448 11.00000 0.06785 0.04070 = 0.04601 -0.01301 0.02150 -0.02335 AFIX 43 H4 2 0.271328 0.643718 0.918657 11.00000 -1.20000 AFIX 0 C15 1 1.185444 0.629615 0.258834 11.00000 0.03359 0.04994 = 0.06319 0.01231 0.00615 0.00049 AFIX 23 H15A 2 1.202096 0.631547 0.183400 11.00000 -1.20000 H15B 2 1.232228 0.662173 0.293598 11.00000 -1.20000 AFIX 0 C3 1 0.424113 0.593916 0.972340 11.00000 0.08129 0.05813 = 0.03159 -0.00330 0.01223 -0.03292 AFIX 43 H3 2 0.391938 0.587166 1.039694 11.00000 -1.20000 AFIX 0 C17 1 1.225697 0.568680 0.424741 11.00000 0.03087 0.03964 = 0.07859 0.01532 -0.01014 0.00150 AFIX 23 H17A 2 1.240643 0.528410 0.450253 11.00000 -1.20000 H17B 2 1.291684 0.594427 0.457570 11.00000 -1.20000 AFIX 0 C2 1 0.544161 0.569704 0.945796 11.00000 0.07349 0.05506 = 0.03274 0.00825 -0.00570 -0.02926 AFIX 43 H2 2 0.590595 0.546888 0.995803 11.00000 -1.20000 AFIX 0 C5 1 0.245928 0.704097 0.679620 11.00000 0.05160 0.03369 = 0.07765 -0.01009 0.00517 -0.00268 AFIX 43 H5 2 0.179317 0.708805 0.727883 11.00000 -1.20000 AFIX 0 C7 1 0.335846 0.723947 0.507791 11.00000 0.08414 0.03122 = 0.05641 0.00277 -0.01342 -0.00079 AFIX 43 H7 2 0.327229 0.742566 0.441930 11.00000 -1.20000 AFIX 0 C31 1 0.743225 0.515136 0.218668 11.00000 0.08059 0.03593 = 0.04620 -0.01038 0.01360 -0.00520 AFIX 137 H31A 2 0.668755 0.519386 0.170777 11.00000 -1.50000 H31B 2 0.761756 0.473611 0.229376 11.00000 -1.50000 H31C 2 0.818020 0.534237 0.188941 11.00000 -1.50000 AFIX 0 C27 1 0.898243 0.805772 0.346146 11.00000 0.05862 0.03160 = 0.07327 0.00011 0.01414 -0.00644 AFIX 137 H27A 2 0.932280 0.788280 0.283015 11.00000 -1.50000 H27B 2 0.966002 0.828463 0.381981 11.00000 -1.50000 H27C 2 0.826036 0.831486 0.327185 11.00000 -1.50000 AFIX 0 C28 1 0.783631 0.783296 0.516123 11.00000 0.10056 0.04280 = 0.05022 -0.01369 0.01450 -0.01322 AFIX 137 H28A 2 0.705247 0.803747 0.492789 11.00000 -1.50000 H28B 2 0.842021 0.810852 0.551684 11.00000 -1.50000 H28C 2 0.761336 0.751954 0.564255 11.00000 -1.50000 AFIX 0 C16 1 1.235924 0.570583 0.303502 11.00000 0.03336 0.05620 = 0.08398 0.01326 0.01260 0.01370 AFIX 23 H16A 2 1.326784 0.565222 0.284691 11.00000 -1.20000 H16B 2 1.185159 0.538166 0.272177 11.00000 -1.20000 AFIX 0 C6 1 0.236444 0.730440 0.581039 11.00000 0.06555 0.03411 = 0.08844 -0.00117 -0.01601 0.00484 AFIX 43 H6 2 0.162590 0.752965 0.562814 11.00000 -1.20000 AFIX 0 C4B 1 0.357145 0.670109 0.706358 11.00000 0.05049 0.02323 = 0.04771 -0.00590 0.00566 -0.00894 PART 1 O1S 5 1.066215 0.522018 0.102819 10.50000 0.08881 C2S 1 1.044358 0.557051 0.007314 10.50000 0.07342 AFIX 3 H2SA 2 1.012638 0.595301 0.031534 10.50000 -1.20000 H2SB 2 1.121018 0.563011 -0.035336 10.50000 -1.20000 AFIX 0 C3S 1 0.938132 0.534377 -0.046660 10.50000 0.07162 AFIX 3 H3SA 2 0.956302 0.535167 -0.121900 10.50000 -1.20000 H3SB 2 0.854492 0.553997 -0.037210 10.50000 -1.20000 AFIX 0 C4S 1 0.922630 0.470952 -0.016940 10.50000 0.07580 AFIX 3 H4SA 2 0.940121 0.443382 -0.074160 10.50000 -1.20000 H4SB 2 0.837170 0.462412 0.011440 10.50000 -1.20000 AFIX 0 C5S 1 1.033113 0.463217 0.074501 10.50000 0.09231 AFIX 3 H5SA 2 1.003183 0.441677 0.136071 10.50000 -1.20000 H5SB 2 1.110113 0.443207 0.048381 10.50000 -1.20000 AFIX 0 HKLF 4 REM ar396_a.res in P2(1)/c REM R1 = 0.0432 for 5698 Fo > 4sig(Fo) and 0.0450 for all 6099 data REM 340 parameters refined using 0 restraints END WGHT 0.0771 1.1350 REM Highest difference peak 0.475, deepest hole -0.646, 1-sigma level 0.074 Q1 1 0.9708 0.5567 0.0022 11.00000 0.05 0.47 Q2 1 0.8820 0.4883 -0.0461 11.00000 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42.68 2.17 0 -12 -1 37.36 2.28 0 12 1 37.70 2.14 0 12 2 156.08 6.73 0 12 -2 145.18 6.30 0 12 -3 2.01 0.36 0 -12 -3 2.89 0.89 0 12 3 1.48 0.44 0 12 4 28.52 1.90 0 12 -4 26.58 1.46 0 -12 -4 23.57 2.41 0 -12 -5 0.21 0.55 0 12 -5 0.16 0.27 0 12 -5 0.05 0.38 0 12 5 0.22 0.37 0 -12 -5 -0.16 0.65 0 -12 5 0.03 0.29 0 -12 5 0.05 0.24 0 -12 5 -0.03 0.28 0 12 -6 1.69 0.41 0 12 6 1.46 0.56 0 -12 6 1.98 0.45 0 -12 6 1.74 0.45 0 -12 -6 2.13 0.89 0 12 -6 1.20 0.53 0 12 7 24.21 1.98 0 -12 7 23.19 1.40 0 -12 7 23.41 1.50 0 -12 -7 21.56 1.91 0 -12 -7 21.39 2.19 0 12 -7 19.64 1.36 0 -12 -8 223.12 10.68 0 12 8 243.94 10.37 0 -12 8 223.07 9.45 0 -12 8 215.96 9.25 0 -12 8 223.74 9.36 0 -12 -8 208.96 10.11 0 12 -9 25.52 1.63 0 -12 -9 23.44 2.36 0 12 9 25.76 2.21 0 -12 -9 26.95 2.92 0 -12 -9 21.71 2.12 0 -12 9 24.41 1.71 0 -12 10 87.11 4.66 0 -12 -10 95.90 5.39 0 12 10 108.34 5.72 0 12 -10 106.50 4.59 0 -12 -10 98.64 6.29 0 12 -11 68.56 3.23 0 -12 11 71.44 3.53 0 -12 12 9.71 1.03 0 12 -12 11.20 0.87 0 -12 -12 8.69 0.86 0 -12 13 10.94 0.94 0 -12 -13 8.64 0.71 0 12 -13 11.54 0.79 0 12 -14 51.13 3.40 0 -12 14 123.84 3.64 0 -13 0 -0.05 0.51 0 -13 -1 39.46 2.49 0 -13 1 44.48 2.36 0 13 -2 38.83 2.01 0 13 2 45.94 2.45 0 13 3 45.75 2.61 0 -13 -3 46.48 3.37 0 13 -3 43.69 2.18 0 13 4 20.67 1.61 0 13 -4 16.81 1.14 0 -13 -4 16.32 1.26 0 -13 4 21.60 1.15 0 -13 -4 20.63 2.21 0 13 -4 22.23 1.44 0 13 4 17.96 1.13 0 13 5 66.05 3.64 0 -13 -5 62.73 3.95 0 13 -5 64.56 3.03 0 -13 -5 58.27 3.17 0 -13 5 62.46 3.00 0 -13 5 68.19 2.94 0 -13 -5 69.42 4.68 0 -13 5 66.93 3.03 0 13 5 61.17 2.96 0 13 -5 60.78 3.28 0 13 -6 9.36 1.05 0 13 6 10.48 1.24 0 -13 -6 8.32 1.13 0 -13 -6 9.20 1.69 0 -13 6 8.43 0.81 0 -13 6 9.97 0.86 0 -13 -6 7.79 0.90 0 13 -6 9.57 0.83 0 13 -7 71.20 3.33 0 13 7 69.91 4.08 0 -13 7 71.69 3.33 0 -13 7 73.00 3.44 0 -13 -7 66.87 4.97 0 -13 7 62.72 3.30 0 -13 -7 64.13 3.91 0 13 -8 87.96 4.14 0 -13 -8 85.10 5.28 0 13 8 92.10 5.00 0 -13 8 86.19 4.07 0 -13 8 88.71 4.26 0 -13 8 91.17 4.19 0 -13 -8 86.47 4.87 0 13 -9 36.00 2.05 0 -13 -9 37.57 3.04 0 13 9 36.62 2.75 0 -13 9 32.04 2.04 0 -13 -9 36.83 3.48 0 -13 -9 33.56 2.63 0 -13 9 33.48 1.92 0 -13 9 36.79 2.20 0 -13 10 8.49 1.03 0 13 -10 8.66 0.87 0 -13 -10 8.62 0.95 0 -13 11 43.78 2.56 0 -13 11 48.36 2.69 0 -13 -11 43.66 2.46 0 13 -11 49.27 2.44 0 13 12 29.49 1.56 0 -13 12 30.88 1.85 0 13 -12 27.89 2.10 0 -13 -12 26.28 1.60 0 13 -12 28.79 1.60 0 13 -13 97.69 4.90 0 13 -13 131.24 4.61 0 -13 13 130.12 4.83 0 -13 -13 91.37 4.35 0 -13 14 0.50 0.24 0 -14 0 2.86 0.72 0 -14 -1 51.26 3.12 0 -14 1 60.63 3.04 0 14 2 10.24 0.75 0 -14 2 10.03 0.76 0 14 2 8.98 0.97 0 -14 -2 9.32 0.83 0 -14 2 10.58 0.73 0 -14 2 8.78 1.00 0 14 3 100.54 4.40 0 -14 3 102.61 4.42 0 14 3 101.77 4.99 0 -14 -3 93.02 4.54 0 -14 3 111.12 4.39 0 -14 3 101.29 4.41 0 14 -3 95.58 4.43 0 14 4 43.73 2.69 0 14 -4 38.78 2.13 0 -14 4 44.38 2.10 0 -14 -4 37.75 2.26 0 -14 -4 46.72 3.57 0 14 4 43.25 2.13 0 14 -4 45.42 2.44 0 14 -5 131.18 5.99 0 14 5 128.64 5.58 0 -14 -5 140.26 6.25 0 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36.26 1.73 0 -15 -12 32.14 1.65 0 15 12 34.82 1.67 0 15 13 19.55 0.86 0 -15 13 19.78 1.04 0 -16 0 398.64 16.17 0 -16 0 399.20 16.36 0 -16 0 385.45 16.99 0 -16 0 407.80 16.31 0 16 0 424.51 16.33 0 16 1 78.00 3.56 0 -16 -1 71.26 3.40 0 -16 1 82.64 3.50 0 -16 -1 75.97 3.63 0 -16 -1 71.96 4.21 0 -16 1 74.81 4.05 0 -16 1 84.38 3.59 0 16 -1 79.48 3.58 0 -16 -1 76.88 3.58 0 16 2 22.51 1.33 0 -16 -2 19.10 1.35 0 -16 -2 20.63 1.17 0 -16 2 21.82 1.31 0 -16 2 20.97 1.69 0 16 -2 20.78 1.33 0 -16 2 20.98 1.30 0 16 -3 20.64 1.48 0 16 3 19.06 1.21 0 -16 3 19.04 1.22 0 16 -3 18.43 1.27 0 -16 -3 18.43 1.32 0 -16 3 18.82 1.17 0 -16 3 17.28 1.19 0 -16 -3 16.44 1.02 0 -16 3 19.76 1.57 0 16 4 51.84 3.27 0 16 -4 49.34 2.69 0 -16 -4 53.30 3.63 0 -16 -4 51.15 2.42 0 -16 -4 58.52 2.88 0 -16 4 55.01 2.63 0 16 -4 60.63 3.08 0 16 4 57.27 2.69 0 16 5 38.83 2.77 0 16 -5 34.74 2.11 0 -16 -5 39.33 3.08 0 -16 5 41.19 2.07 0 -16 -5 38.31 2.27 0 -16 5 40.51 2.15 0 16 5 40.26 2.13 0 16 -5 42.00 2.51 0 16 -6 225.86 10.00 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7.87 0.82 0 -21 6 7.29 0.73 0 -21 -6 8.29 0.83 0 -21 6 7.92 0.82 0 -21 6 7.37 1.17 0 -21 6 8.69 0.92 0 -21 6 7.63 0.85 0 21 7 3.28 0.53 0 -21 -7 2.49 0.49 0 -21 7 2.17 0.46 0 -21 7 2.37 0.85 0 -21 -7 2.83 0.52 0 -21 7 2.56 0.57 0 21 8 0.06 0.32 0 -21 -8 0.20 0.29 0 -21 8 0.09 0.30 0 -21 8 0.19 0.60 0 -21 8 -0.07 0.36 0 -21 -8 -0.12 0.30 0 21 9 29.10 1.44 0 -21 -9 27.61 1.38 0 -21 9 27.43 1.79 0 -21 9 31.03 1.60 0 -21 -9 27.67 1.39 0 -21 9 25.78 1.57 0 -21 9 23.14 1.36 0 21 10 14.99 0.82 0 -21 10 13.27 0.88 0 -21 -10 13.68 0.76 0 -22 0 135.50 6.07 0 -22 0 143.91 6.18 0 22 0 142.83 6.31 0 -22 0 152.74 6.30 0 -22 1 78.67 3.66 0 -22 1 78.90 3.73 0 -22 -1 82.47 3.71 0 -22 -1 74.91 3.59 0 22 -1 89.23 4.22 0 -22 1 79.83 3.80 0 22 1 83.70 3.87 0 -22 -1 82.76 3.83 0 22 -1 78.87 3.84 0 -22 2 5.53 0.64 0 -22 -2 4.59 0.53 0 -22 2 4.94 0.68 0 22 -2 6.27 0.93 0 22 -2 4.88 0.70 0 22 2 5.96 0.76 0 -22 -2 5.93 0.75 0 22 -3 18.56 1.55 0 -22 3 16.75 1.24 0 -22 -3 18.21 1.30 0 -22 -3 16.46 1.00 0 -22 3 16.83 1.16 0 -22 3 15.10 1.80 0 -22 -3 18.03 1.27 0 22 3 19.80 1.32 0 22 -4 175.70 4.01 0 -22 4 173.87 2.95 0 -22 4 158.76 2.97 0 -22 -4 182.52 3.25 0 -22 4 161.55 4.60 0 -22 4 188.30 3.38 0 22 4 194.72 3.40 0 22 -5 5.46 0.94 0 -22 -5 9.22 0.84 0 -22 5 8.24 0.80 0 -22 5 7.41 1.24 0 -22 5 7.18 0.84 0 22 5 7.92 0.81 0 -22 5 9.30 0.91 0 22 6 38.68 2.07 0 -22 -6 39.25 2.09 0 -22 6 36.07 2.04 0 -22 6 42.60 2.73 0 -22 6 42.25 2.22 0 -22 6 45.14 2.25 0 22 7 30.80 1.70 0 -22 -7 32.93 1.71 0 -22 7 32.49 2.22 0 -22 -7 30.93 1.69 0 -22 7 33.69 1.81 0 22 8 13.88 0.92 0 -22 -8 14.14 0.88 0 -22 8 14.22 1.32 0 -22 -8 13.77 0.90 0 -22 8 13.90 0.96 0 22 8 16.37 1.01 0 -22 -9 25.81 1.26 0 -22 9 22.60 1.40 0 -22 9 25.41 1.36 0 22 9 27.55 1.35 0 22 10 12.20 0.67 0 -23 0 0.13 0.31 0 -23 0 0.11 0.35 0 23 0 0.37 0.43 0 -23 0 -0.08 0.42 0 -23 1 1.16 0.46 0 -23 -1 1.19 0.35 0 -23 -1 1.06 0.39 0 -23 1 0.82 0.35 0 23 -1 1.03 0.59 0 23 -1 0.90 0.43 0 23 1 1.18 0.46 0 -23 -1 0.95 0.48 0 -23 -2 108.85 4.70 0 -23 2 103.61 4.78 0 -23 2 102.33 4.69 0 23 -2 115.31 5.25 0 23 2 110.62 4.91 0 -23 -2 112.99 4.87 0 -23 3 3.43 0.51 0 -23 -3 3.09 0.47 0 -23 3 3.14 0.56 0 23 3 3.13 0.58 0 23 -3 3.92 0.81 0 -23 3 4.05 0.64 0 -23 -3 3.76 0.61 0 23 -4 4.55 0.81 0 -23 -4 3.90 0.47 0 -23 4 5.51 0.62 0 -23 4 3.25 1.07 0 23 4 5.23 0.68 0 -23 4 5.06 0.66 0 -23 4 6.44 0.75 0 -23 5 4.82 0.61 0 -23 -5 6.73 0.69 0 -23 5 5.63 0.69 0 23 5 6.46 0.70 0 -23 5 6.60 0.77 0 -23 -6 11.65 0.87 0 -23 6 10.71 1.34 0 -23 6 13.08 0.98 0 23 6 13.01 0.94 0 -23 6 11.09 0.95 0 -23 -7 15.24 0.93 0 -23 7 12.16 1.30 0 -23 -7 14.85 0.94 0 -23 7 15.55 1.10 0 -23 7 14.65 1.01 0 23 7 15.44 1.00 0 -23 8 32.82 1.74 0 -23 -8 36.37 1.71 0 23 9 12.53 0.69 0 -23 -9 10.69 0.60 0 24 0 78.69 3.78 0 -24 0 78.28 3.66 0 24 1 78.07 3.57 0 -24 -1 72.72 3.51 0 24 -1 82.97 3.90 0 -24 -1 73.98 3.39 0 -24 1 72.41 3.44 0 -24 -2 0.84 0.43 0 -24 2 0.49 0.37 0 24 2 0.08 0.39 0 24 -2 0.06 0.51 0 -24 2 0.34 0.38 0 -24 -2 0.64 0.32 0 -24 -3 138.73 5.65 0 24 3 133.72 5.68 0 -24 3 133.80 5.64 0 24 -3 130.41 5.96 0 -24 3 121.32 5.56 0 -24 -3 125.88 5.42 0 24 -4 74.02 3.78 0 -24 4 82.66 3.63 0 24 4 77.59 3.55 0 -24 -4 73.04 3.47 0 -24 4 75.84 3.53 0 24 5 38.00 1.93 0 -24 5 36.74 1.97 0 -24 5 34.70 1.92 0 24 6 19.20 1.14 0 -24 6 17.27 1.18 0 -24 6 19.05 1.19 0 24 7 40.26 1.80 0 -24 -7 36.34 1.71 0 -24 7 33.34 1.83 0 -24 7 34.36 1.78 0 24 8 1.67 0.27 0 -24 -8 1.26 0.22 0 -24 8 1.26 0.32 0 25 0 -0.17 0.33 0 25 0 -0.10 0.47 0 -25 0 -0.14 0.29 0 25 1 104.02 4.77 0 -25 -1 107.10 4.77 0 -25 1 116.68 4.84 0 25 -1 117.45 5.12 0 25 1 127.37 5.16 0 -25 1 104.39 4.69 0 -25 -1 103.38 4.63 0 -25 2 10.81 0.88 0 -25 2 10.04 0.78 0 25 2 10.12 0.83 0 -25 -2 9.73 0.82 0 25 -2 10.10 1.03 0 -25 2 8.04 0.73 0 -25 3 20.22 1.23 0 -25 -3 21.50 1.27 0 25 3 20.51 1.27 0 25 -3 21.72 1.49 0 -25 4 138.92 6.12 0 25 4 147.94 6.15 0 -25 4 152.27 6.23 0 -25 -4 144.77 6.10 0 -25 5 39.29 2.05 0 25 5 43.86 2.06 0 -25 5 43.16 2.11 0 -25 6 0.26 0.29 0 -25 6 -0.13 0.29 0 25 6 0.13 0.24 0 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421.74 16.98 -2 -1 3 408.49 16.88 -2 1 2 784.08 30.90 -2 1 2 743.20 30.81 -2 -1 1 2017.84 78.69 -2 1 1 2015.44 78.65 -2 -1 0 29.27 1.36 -2 1 0 22.22 1.23 -2 1 -1 0.55 0.27 -2 1 -2 1811.33 70.81 -2 -1 -3 14.11 1.06 -2 1 -4 73.51 3.45 -2 -1 -4 81.86 3.77 -2 -1 -5 162.40 7.14 -2 -1 -5 176.60 7.16 -2 -1 -6 33.03 2.24 -2 1 -6 31.46 2.02 -2 1 -7 3.48 0.63 -2 -1 -7 3.49 0.73 -2 -1 -7 3.69 0.77 -2 -1 -8 242.58 9.98 -2 -1 -8 233.46 9.62 2 -1 9 9.40 1.20 2 -1 9 7.71 0.75 2 -1 9 7.28 0.83 2 1 9 7.61 0.84 -2 -1 -9 7.67 1.14 -2 1 -9 8.99 1.22 2 1 10 67.74 3.89 2 -1 10 70.18 3.88 2 1 10 54.05 3.04 2 -1 10 57.69 3.10 -2 -1 -10 61.30 3.56 -2 1 -10 64.72 3.69 2 1 11 0.91 0.57 2 -1 11 1.30 0.60 2 1 11 0.50 0.50 2 -1 11 1.09 0.53 2 1 11 1.59 0.55 -2 1 -11 1.39 0.80 -2 -1 -11 1.77 0.78 2 -1 12 24.48 1.62 2 1 12 22.14 1.54 -2 1 -12 25.00 1.97 -2 -1 -12 24.01 1.64 -2 -1 -12 26.29 1.92 2 -1 13 74.43 3.52 -2 -1 -13 70.96 3.70 -2 1 -13 76.44 3.87 -2 -1 -13 75.12 3.55 -2 1 -14 36.66 2.11 -2 -1 -14 41.67 2.03 -2 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12 -4 402.91 16.54 5 -12 4 413.95 16.06 -5 12 -4 411.65 16.34 -5 -12 -5 81.02 3.77 -5 12 -5 74.51 4.18 -5 -12 -5 81.12 3.98 5 -12 5 82.38 3.59 -5 12 -5 81.19 3.86 -5 -12 -6 0.55 0.31 -5 12 -6 0.76 0.61 -5 -12 -6 0.96 0.52 5 -12 6 0.64 0.38 -5 12 -6 0.86 0.43 5 -12 7 136.70 5.67 -5 -12 -7 124.92 5.96 -5 12 -7 126.84 6.41 5 -12 7 133.14 5.74 -5 12 -7 135.18 5.91 -5 12 -8 1.99 0.99 -5 -12 -8 0.40 0.40 -5 12 -8 0.61 0.69 5 -12 8 0.66 0.39 -5 12 -8 1.25 0.46 -5 12 -9 2.39 0.93 -5 -12 -9 2.01 0.49 -5 12 -9 2.41 0.81 5 -12 9 2.21 0.46 -5 12 -9 2.89 0.52 5 -12 10 41.68 2.10 -5 12 -10 38.82 2.65 -5 12 -10 35.81 2.41 -5 12 -10 39.88 2.09 5 -12 10 41.33 2.04 -5 -12 -10 39.99 2.02 -5 12 -11 8.88 0.94 5 -12 11 7.75 0.68 5 -12 11 10.06 0.70 -5 12 -11 10.40 0.77 -5 12 -12 9.67 0.81 5 -13 -12 1.13 0.31 -5 13 12 1.13 0.25 -5 -13 12 1.02 0.25 -5 -13 11 36.29 1.19 -5 13 11 38.65 1.13 -5 -13 11 34.90 1.52 5 -13 -11 39.14 1.42 -5 -13 10 6.57 0.93 -5 -13 10 5.54 0.90 5 -13 -10 5.34 0.74 -5 13 10 6.63 0.63 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111.05 5.01 5 -14 -1 103.91 4.67 -5 -14 1 98.43 4.85 -5 14 1 104.96 4.92 -5 -14 0 607.75 22.55 -5 -14 0 562.45 22.49 -5 14 0 569.12 22.47 -5 -14 0 566.94 22.87 5 -14 0 575.11 22.50 -5 -14 0 518.70 22.64 -5 14 0 547.77 22.80 -5 -14 -1 172.83 6.88 -5 -14 -1 159.66 6.75 -5 14 -1 169.67 7.06 -5 14 -1 149.91 6.71 -5 14 -1 153.24 7.05 -5 -14 -1 159.68 6.71 -5 -14 -1 156.42 6.73 -5 -14 -2 86.21 4.23 -5 -14 -2 88.80 3.94 -5 -14 -2 78.70 3.94 -5 14 -2 96.42 4.36 -5 -14 -2 99.70 4.18 -5 -14 -2 90.14 4.03 5 -14 3 0.63 0.32 -5 -14 -3 0.30 0.48 -5 -14 -3 0.10 0.44 -5 14 -3 0.24 0.44 -5 -14 -3 0.27 0.37 5 -14 4 69.37 3.23 -5 -14 -4 71.12 3.47 -5 -14 -4 74.93 3.59 -5 -14 -4 71.31 3.49 -5 14 -4 67.92 3.64 5 -14 5 4.21 0.46 5 -14 5 4.34 0.53 -5 -14 -5 3.52 0.60 -5 -14 -5 3.30 0.66 -5 -14 -5 4.51 0.73 -5 -14 -6 2.24 0.46 -5 14 -6 1.98 0.67 -5 -14 -6 2.56 0.57 -5 -14 -6 1.98 0.60 5 -14 6 2.93 0.53 -5 14 -6 2.57 0.56 5 -14 7 122.90 5.20 -5 14 -7 106.14 5.64 -5 -14 -7 128.52 5.42 -5 -14 -7 118.64 5.42 5 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148.34 6.77 -7 4 5 169.25 7.39 -7 -4 5 154.32 6.60 -7 -4 5 132.04 6.67 -7 4 5 152.67 6.61 -7 -4 5 177.07 6.35 -7 4 5 152.06 6.92 -7 4 4 76.82 4.69 -7 -4 4 72.22 4.58 -7 4 4 81.98 3.78 -7 -4 4 72.09 3.44 -7 4 4 73.14 3.47 -7 -4 4 66.81 3.60 -7 4 4 78.35 4.12 -7 -4 4 70.26 4.07 -7 -4 4 76.50 4.11 -7 4 4 73.03 3.83 -7 -4 4 62.68 3.51 -7 -4 4 76.30 3.73 -7 4 4 75.20 3.82 -7 -4 4 81.35 4.00 -7 4 3 12.47 0.88 -7 -4 3 11.86 0.97 -7 -4 3 12.16 0.87 -7 4 3 12.12 1.55 -7 -4 3 8.52 1.34 -7 4 3 11.04 0.91 -7 -4 3 11.89 0.98 -7 -4 3 11.51 1.22 -7 4 3 11.71 0.86 -7 -4 3 11.78 1.26 -7 -4 3 10.64 1.06 -7 -4 3 13.84 0.83 -7 -4 3 12.21 1.26 -7 4 3 12.93 0.85 -7 4 3 11.98 1.10 -7 -4 3 12.64 0.85 -7 4 2 91.20 4.07 -7 4 2 89.87 3.93 -7 4 2 91.95 5.12 -7 -4 2 89.67 5.05 -7 -4 2 90.18 3.94 -7 4 2 88.37 3.92 -7 -4 2 90.46 4.07 -7 -4 2 90.88 4.03 -7 -4 2 74.49 4.05 -7 -4 2 96.04 4.19 -7 -4 2 89.64 4.41 -7 4 2 82.53 4.17 -7 -4 2 82.43 4.41 -7 4 2 83.37 4.02 -7 -4 2 100.62 4.34 -7 -4 2 88.84 3.86 -7 -4 2 86.00 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3.01 0.43 -11 11 0 33.81 2.00 -11 11 0 39.71 1.85 -11 11 0 39.24 1.72 -11 11 -1 1.29 0.42 -11 11 -1 0.93 0.49 -11 11 -1 0.29 0.30 -11 -11 -1 1.80 0.31 -11 11 -1 0.89 0.46 -11 11 -1 0.85 0.32 -11 11 -2 14.50 1.07 -11 11 -2 10.41 1.10 -11 11 -3 0.03 0.29 -11 11 -3 0.34 0.39 -11 -11 -3 0.14 0.22 -11 11 -3 0.20 0.38 -11 11 -4 3.16 0.52 -11 -11 -4 5.26 0.39 -11 -11 -5 2.07 0.23 -11 11 -5 1.04 0.31 -11 12 5 2.66 0.32 -11 -12 5 3.06 0.33 -11 -12 4 39.40 1.15 -11 12 4 45.89 1.10 -11 -12 3 0.15 0.23 -11 12 3 0.33 0.22 -11 12 2 10.15 0.74 -11 12 2 9.72 0.62 -11 12 1 2.62 0.56 -11 12 1 2.97 0.40 -11 12 0 0.99 0.37 -11 12 0 1.15 0.48 -11 12 0 0.05 0.29 -11 -12 0 1.40 0.21 -11 12 0 0.69 0.27 -11 12 -1 4.61 0.51 -11 12 -1 3.98 0.63 -11 -12 -1 5.53 0.35 -11 12 -2 9.11 0.91 -11 12 -2 11.54 0.87 -11 12 -3 0.77 0.37 -11 12 -3 0.99 0.29 -11 12 -3 0.95 0.39 -11 12 -4 1.06 0.35 -11 12 -4 0.93 0.31 -11 -13 4 2.10 0.26 -11 13 4 0.12 0.18 -11 13 3 1.40 0.34 -11 13 3 24.93 0.90 -11 13 2 0.17 0.26 -11 13 2 0.88 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0.63 -12 1 3 9.10 0.67 -12 1 3 8.07 0.63 -12 -1 2 9.17 0.65 -12 1 2 8.18 0.65 -12 1 2 7.67 0.65 -12 1 1 7.08 0.62 -12 1 1 7.62 0.62 -12 -1 0 1.72 0.35 -12 1 0 1.75 0.37 -12 1 0 1.78 0.43 -12 1 -1 0.83 0.49 -12 1 -1 0.77 0.38 -12 1 -2 3.22 0.54 -12 -1 -2 4.34 0.58 -12 1 -2 3.33 0.56 -12 1 -3 -0.16 0.39 -12 -1 -3 0.14 0.33 -12 1 -3 -0.30 0.37 -12 -1 -4 0.13 0.17 -12 1 -4 0.25 0.31 -12 1 -4 -0.03 0.30 -12 -1 -5 18.06 0.86 -12 -2 5 5.93 0.44 -12 2 5 5.04 0.42 -12 -2 4 3.29 0.36 -12 2 4 3.45 0.39 -12 -2 3 7.37 0.55 -12 2 3 6.61 0.58 -12 2 3 7.11 0.59 -12 -2 2 5.20 0.47 -12 2 2 5.37 0.53 -12 2 2 4.64 0.51 -12 2 1 4.78 0.52 -12 2 1 4.11 0.56 -12 2 0 0.59 0.29 -12 2 0 1.28 0.49 -12 2 0 0.58 0.37 -12 2 -1 1.83 0.37 -12 2 -1 2.84 0.59 -12 2 -1 2.16 0.48 -12 2 -1 1.71 0.45 -12 2 -2 -0.04 0.36 -12 2 -2 0.16 0.36 -12 2 -3 4.30 0.62 -12 2 -3 3.79 0.58 -12 2 -4 10.24 0.81 -12 2 -4 7.82 0.52 -12 -2 -4 9.92 0.55 -12 2 -4 9.07 0.77 -12 3 6 8.35 0.52 -12 3 5 13.94 0.78 -12 3 5 11.37 0.71 -12 3 4 13.05 0.80 -12 3 3 0.10 0.25 -12 3 2 0.16 0.27 -12 3 1 34.17 1.73 -12 3 1 32.68 1.79 -12 3 0 3.38 0.47 -12 3 0 3.56 0.62 -12 3 0 3.72 0.56 -12 3 -1 0.49 0.30 -12 3 -1 0.84 0.44 -12 3 -1 0.44 0.37 -12 3 -1 0.21 0.36 -12 3 -2 6.35 0.68 -12 3 -2 4.37 0.63 -12 3 -3 3.36 0.56 -12 3 -3 3.50 0.55 -12 3 -4 0.49 0.33 -12 3 -5 0.08 0.20 -12 3 -5 0.09 0.20 -12 4 5 0.35 0.19 -12 4 5 0.37 0.20 -12 4 4 23.56 1.18 -12 4 4 20.54 1.13 -12 -4 4 20.54 1.18 -12 4 3 12.52 0.83 -12 4 3 13.03 0.84 -12 -4 3 12.85 0.85 -12 4 2 7.50 0.63 -12 4 2 6.57 0.64 -12 4 1 0.16 0.30 -12 4 1 -0.03 0.31 -12 4 0 24.43 1.40 -12 4 0 27.24 1.59 -12 4 0 26.02 1.51 -12 4 -1 1.34 0.46 -12 4 -1 0.79 0.40 -12 4 -1 0.69 0.41 -12 4 -2 3.27 0.58 -12 4 -2 2.40 0.48 -12 4 -2 3.17 0.55 -12 4 -3 5.18 0.64 -12 4 -4 1.08 0.34 -12 4 -5 4.80 0.45 -12 5 5 0.67 0.20 -12 5 5 0.69 0.20 -12 5 4 11.94 0.74 -12 5 4 10.97 0.72 -12 -5 4 10.89 0.75 -12 5 3 14.51 0.87 -12 5 3 14.05 0.88 -12 -5 3 12.78 0.85 -12 -5 2 1.38 0.31 -12 5 2 1.53 0.37 -12 5 1 13.51 0.97 -12 5 0 0.91 0.41 -12 5 0 0.17 0.34 -12 5 -1 0.16 0.38 -12 5 -1 0.31 0.37 -12 5 -1 0.48 0.37 -12 5 -2 31.45 1.73 -12 5 -2 28.27 1.69 -12 5 -3 1.55 0.39 -12 5 -3 1.62 0.41 -12 5 -4 0.22 0.29 -12 6 5 5.37 0.40 -12 6 4 0.74 0.24 -12 -6 4 0.68 0.24 -12 -6 3 3.71 0.41 -12 6 3 3.37 0.42 -12 6 2 1.55 0.38 -12 6 1 0.41 0.35 -12 6 0 2.47 0.41 -12 6 0 2.48 0.47 -12 6 0 3.01 0.49 -12 6 -1 10.90 0.78 -12 6 -1 11.39 0.90 -12 6 -1 10.70 0.89 -12 6 -2 0.46 0.35 -12 6 -2 0.93 0.39 -12 6 -3 8.79 0.75 -12 6 -3 8.72 0.71 -12 6 -4 7.70 0.63 -12 7 4 10.19 0.62 -12 -7 4 8.01 0.57 -12 7 3 0.77 0.28 -12 -7 3 0.61 0.22 -12 7 3 0.92 0.28 -12 7 2 3.38 0.42 -12 7 2 3.38 0.46 -12 7 1 75.82 3.32 -12 7 1 75.10 3.40 -12 7 0 1.74 0.36 -12 7 -1 1.56 0.40 -12 7 -1 1.92 0.45 -12 7 -2 18.07 1.13 -12 7 -2 17.01 1.14 -12 7 -2 17.86 1.10 -12 7 -3 4.80 0.51 -12 7 -3 5.18 0.53 -12 7 -4 2.84 0.36 -12 7 -4 2.06 0.32 -12 8 4 0.05 0.17 -12 8 3 4.23 0.39 -12 -8 3 3.37 0.33 -12 8 3 3.29 0.39 -12 8 2 47.41 2.09 -12 8 2 42.43 2.12 -12 8 1 1.29 0.31 -12 8 1 0.94 0.33 -12 8 0 5.98 0.52 -12 8 -1 1.36 0.34 -12 8 -1 1.24 0.34 -12 8 -1 0.99 0.34 -12 8 -2 28.54 1.54 -12 8 -2 27.65 1.59 -12 8 -3 1.38 0.30 -12 9 3 10.56 0.63 -12 9 2 4.90 0.43 -12 9 2 4.04 0.44 -12 9 1 22.24 1.15 -12 9 0 1.06 0.33 -12 9 -1 9.43 0.73 -12 9 -1 9.75 0.71 -12 9 -2 13.10 0.89 -12 9 -2 15.12 0.87 -12 10 2 7.52 0.55 -12 10 0 4.74 0.45 -12 10 -1 21.09 1.11 TITL AR396 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 1.54184 10.192171 22.452472 12.581952 90.0000 91.6721 90.0000 ZERR 1.00 0.000187 0.000617 0.000285 0.0000 0.0018 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N S Cu UNIT 136.00 156.00 8.00 4.00 4.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 18697