############################################################################## # # # This CIF contains the data in a paper accepted for publication in # # Acta Crystallographica Section E. It conforms to the requirements of # # Notes for Authors for Acta Crystallographica Section E, and has been # # peer reviewed under the auspices of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. # # # # Software is freely available for graphical display of the structure(s) # # in this CIF. For information consult the CIF software page # # http://www.iucr.org/resources/cif/software. # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_I _audit_creation_method 'SHELXL-2017/1' _chemical_name_systematic ;\ N-[6-Amino-5-(benzo[d]thiazol-2-yl)-3-cyano-4-methylsulfanyl-2-\ oxo-1,2-dihydropyridin-1-yl]-4-methylbenzenesulfonamide dimethylformamide monosolvate ; _chemical_name_common ? _chemical_formula_moiety 'C21 H17 N5 O3 S3, C3 H7 N O' _chemical_formula_sum 'C24 H24 N6 O4 S3' _chemical_formula_iupac 'C21 H17 N5 O3 S3, C3 H7 N O' _chemical_formula_weight 556.67 _chemical_melting_point ? _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 triclinic _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.9916(5) _cell_length_b 11.7805(6) _cell_length_c 11.9776(6) _cell_angle_alpha 88.809(4) _cell_angle_beta 79.159(4) _cell_angle_gamma 67.245(5) _cell_volume 1274.80(12) _cell_formula_units_Z 2 _cell_measurement_reflns_used 19857 _cell_measurement_theta_min 2.3140 _cell_measurement_theta_max 30.5760 _cell_measurement_temperature 100(2) _exptl_crystal_description tablet _exptl_crystal_colour yellow _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.450 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 580 _exptl_absorpt_coefficient_mu 0.335 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis PRO; Rigaku Oxford Diffraction, 2015) ; _shelx_estimated_absorpt_T_min 0.850 _shelx_estimated_absorpt_T_max 0.936 _exptl_absorpt_correction_T_min 0.97171 _exptl_absorpt_correction_T_max 1.00000 _diffrn_ambient_temperature 100(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur Eos' _diffrn_measurement_method \w-scan _diffrn_detector_area_resol_mean 16.1419 _diffrn_reflns_number 68326 _diffrn_reflns_av_R_equivalents 0.0363 _diffrn_reflns_theta_min 2.303 _diffrn_reflns_theta_max 31.087 _diffrn_reflns_theta_full 30.500 _diffrn_measured_fraction_theta_max 0.930 _diffrn_measured_fraction_theta_full 0.970 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _refine_special_details ? _reflns_number_total 7630 _reflns_number_gt 6682 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0401 _refine_ls_R_factor_gt 0.0330 _refine_ls_wR_factor_gt 0.0785 _refine_ls_wR_factor_ref 0.0824 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _refine_ls_number_reflns 7630 _refine_ls_number_parameters 350 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.7720P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.608 _refine_diff_density_min -0.359 _refine_ls_extinction_method none _refine_ls_extinction_coef . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection ; CrysAlis PRO (Rigaku OD, 2015) ; _computing_cell_refinement ; CrysAlis PRO (Rigaku OD, 2015) ; _computing_data_reduction ; CrysAlis PRO (Rigaku OD, 2015\\bbr01) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL2017 (Sheldrick, 2015) ; _computing_molecular_graphics ; XP (Siemens, 1994) ; _computing_publication_material ; SHELXL97 (Sheldrick, 2008) ; loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S S1 0.20917(3) 1.05419(3) 0.44384(2) 0.01311(6) Uani d 1 . . C C2 0.17424(12) 0.91906(10) 0.43367(10) 0.0117(2) Uani d 1 . . N N3 0.13892(11) 0.90316(9) 0.33646(8) 0.01298(18) Uani d 1 . . C C3A 0.13978(12) 0.99549(11) 0.26319(10) 0.0130(2) Uani d 1 . . C C4 0.10933(14) 1.00118(12) 0.15352(10) 0.0165(2) Uani d 1 . . H H4 0.086143 0.938809 0.122941 0.020 Uiso calc 1 . . C C5 0.11382(14) 1.10006(12) 0.09052(11) 0.0183(2) Uani d 1 . . H H5 0.094063 1.105310 0.015622 0.022 Uiso calc 1 . . C C6 0.14719(14) 1.19255(12) 0.13597(11) 0.0185(2) Uani d 1 . . H H6 0.148137 1.260042 0.091474 0.022 Uiso calc 1 . . C C7 0.17885(14) 1.18784(11) 0.24436(11) 0.0167(2) Uani d 1 . . H H7 0.201612 1.250566 0.274740 0.020 Uiso calc 1 . . C C7A 0.17590(13) 1.08692(11) 0.30715(10) 0.0134(2) Uani d 1 . . C C8 0.18455(12) 0.82947(10) 0.52233(10) 0.0113(2) Uani d 1 . . C C9 0.21641(12) 0.84103(10) 0.63037(10) 0.0119(2) Uani d 1 . . C C10 0.22112(13) 0.75420(11) 0.71150(10) 0.0130(2) Uani d 1 . . C C11 0.19296(13) 0.64662(11) 0.69151(10) 0.0126(2) Uani d 1 . . C C12 0.16105(12) 0.72035(10) 0.49822(9) 0.0112(2) Uani d 1 . . C C13 0.25168(14) 0.76681(11) 0.82143(11) 0.0161(2) Uani d 1 . . C C14 0.44732(16) 0.90452(15) 0.64337(18) 0.0375(4) Uani d 1 . . H H14A 0.482909 0.832100 0.688175 0.056 Uiso calc 1 . . H H14B 0.484276 0.965711 0.663453 0.056 Uiso calc 1 . . H H14C 0.483227 0.879848 0.562098 0.056 Uiso calc 1 . . S S2 0.28523(3) 0.39958(3) 0.51130(2) 0.01363(7) Uani d 1 . . S S3 0.24867(3) 0.97028(3) 0.67335(3) 0.01445(7) Uani d 1 . . O O1 0.18556(10) 0.56948(8) 0.75942(7) 0.01650(17) Uani d 1 . . O O2 0.39814(10) 0.43053(8) 0.44172(8) 0.01993(19) Uani d 1 . . O O3 0.22015(11) 0.32617(8) 0.46616(8) 0.01989(19) Uani d 1 . . N N1 0.14142(11) 0.53246(9) 0.55209(8) 0.01215(18) Uani d 1 . . H H01 0.0686(19) 0.5236(16) 0.6018(15) 0.024(4) Uiso d 1 . . N N2 0.17243(11) 0.63362(9) 0.57965(8) 0.01120(18) Uani d 1 . . N N4 0.13014(12) 0.69607(10) 0.40197(9) 0.01497(19) Uani d 1 . . H H02 0.116(2) 0.6318(18) 0.3914(16) 0.031(5) Uiso d 1 . . H H03 0.118(2) 0.7536(18) 0.3545(16) 0.030(5) Uiso d 1 . . N N5 0.27764(14) 0.77140(11) 0.91037(10) 0.0249(2) Uani d 1 . . C C15 0.35093(13) 0.32693(11) 0.63125(10) 0.0142(2) Uani d 1 . . C C16 0.27838(14) 0.25780(11) 0.69169(11) 0.0162(2) Uani d 1 . . H H16 0.196647 0.250018 0.667958 0.019 Uiso calc 1 . . C C17 0.32777(14) 0.20066(11) 0.78708(11) 0.0174(2) Uani d 1 . . H H17 0.278268 0.154275 0.829314 0.021 Uiso calc 1 . . C C18 0.44894(14) 0.21006(11) 0.82216(11) 0.0173(2) Uani d 1 . . C C19 0.51825(14) 0.28051(12) 0.76017(11) 0.0184(2) Uani d 1 . . H H19 0.600293 0.288172 0.783499 0.022 Uiso calc 1 . . C C20 0.46997(13) 0.33974(11) 0.66507(11) 0.0168(2) Uani d 1 . . H H20 0.517566 0.388092 0.623997 0.020 Uiso calc 1 . . C C21 0.50385(16) 0.14328(14) 0.92318(12) 0.0247(3) Uani d 1 . . H H21A 0.419338 0.152364 0.984240 0.037 Uiso calc 1 . . H H21B 0.567230 0.178318 0.950152 0.037 Uiso calc 1 . . H H21C 0.560779 0.055639 0.901004 0.037 Uiso calc 1 . . C C97 0.20835(19) 0.51005(15) -0.00331(12) 0.0303(3) Uani d 1 . . H H97A 0.105803 0.547512 -0.014305 0.045 Uiso calc 1 . . H H97B 0.258431 0.429728 -0.045575 0.045 Uiso calc 1 . . H H97C 0.259893 0.563981 -0.031259 0.045 Uiso calc 1 . . C C98 0.35300(17) 0.44892(18) 0.15100(14) 0.0356(4) Uani d 1 . . H H98A 0.339323 0.441322 0.233601 0.053 Uiso calc 1 . . H H98B 0.400502 0.507200 0.129860 0.053 Uiso calc 1 . . H H98C 0.415656 0.368141 0.112343 0.053 Uiso calc 1 . . C C99 0.08612(15) 0.51648(12) 0.19300(11) 0.0186(2) Uani d 1 . . H H99 -0.003677 0.541604 0.165524 0.022 Uiso calc 1 . . N N99 0.20970(13) 0.49363(11) 0.11715(9) 0.0198(2) Uani d 1 . . O O99 0.07862(10) 0.50763(9) 0.29665(7) 0.01853(18) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.01528(13) 0.01090(13) 0.01511(13) -0.00706(10) -0.00348(10) 0.00176(10) C2 0.0104(5) 0.0097(5) 0.0145(5) -0.0042(4) -0.0008(4) 0.0002(4) N3 0.0147(4) 0.0121(4) 0.0126(4) -0.0060(4) -0.0022(3) 0.0015(3) C3A 0.0114(5) 0.0121(5) 0.0137(5) -0.0038(4) -0.0004(4) 0.0013(4) C4 0.0173(5) 0.0168(5) 0.0156(5) -0.0069(4) -0.0032(4) 0.0016(4) C5 0.0184(6) 0.0200(6) 0.0148(5) -0.0059(5) -0.0029(4) 0.0046(4) C6 0.0188(6) 0.0156(6) 0.0195(6) -0.0062(5) -0.0020(5) 0.0059(4) C7 0.0174(5) 0.0130(5) 0.0198(6) -0.0067(4) -0.0021(4) 0.0038(4) C7A 0.0124(5) 0.0122(5) 0.0143(5) -0.0042(4) -0.0013(4) 0.0020(4) C8 0.0114(5) 0.0092(5) 0.0130(5) -0.0041(4) -0.0016(4) -0.0003(4) C9 0.0108(5) 0.0108(5) 0.0139(5) -0.0041(4) -0.0017(4) -0.0015(4) C10 0.0140(5) 0.0127(5) 0.0123(5) -0.0049(4) -0.0032(4) -0.0008(4) C11 0.0133(5) 0.0126(5) 0.0108(5) -0.0039(4) -0.0023(4) -0.0005(4) C12 0.0115(5) 0.0105(5) 0.0113(5) -0.0044(4) -0.0007(4) 0.0004(4) C13 0.0178(5) 0.0139(5) 0.0172(6) -0.0060(4) -0.0053(4) 0.0001(4) C14 0.0149(6) 0.0276(8) 0.0685(12) -0.0089(6) -0.0016(7) -0.0143(8) S2 0.01854(14) 0.00982(12) 0.01155(13) -0.00509(10) -0.00151(10) -0.00011(9) S3 0.01584(13) 0.01206(13) 0.01707(14) -0.00662(10) -0.00418(10) -0.00170(10) O1 0.0234(4) 0.0140(4) 0.0126(4) -0.0076(3) -0.0040(3) 0.0024(3) O2 0.0211(4) 0.0179(4) 0.0164(4) -0.0061(4) 0.0033(3) 0.0016(3) O3 0.0315(5) 0.0121(4) 0.0181(4) -0.0088(4) -0.0089(4) -0.0005(3) N1 0.0155(5) 0.0092(4) 0.0131(4) -0.0067(4) -0.0018(4) 0.0001(3) N2 0.0153(4) 0.0090(4) 0.0108(4) -0.0063(3) -0.0028(3) 0.0000(3) N4 0.0237(5) 0.0127(5) 0.0129(5) -0.0107(4) -0.0062(4) 0.0025(4) N5 0.0317(6) 0.0252(6) 0.0212(6) -0.0117(5) -0.0121(5) 0.0009(5) C15 0.0168(5) 0.0100(5) 0.0139(5) -0.0038(4) -0.0017(4) 0.0002(4) C16 0.0190(6) 0.0137(5) 0.0177(6) -0.0080(4) -0.0046(4) 0.0019(4) C17 0.0210(6) 0.0139(5) 0.0172(6) -0.0073(5) -0.0030(4) 0.0025(4) C18 0.0171(5) 0.0147(5) 0.0152(5) -0.0013(4) -0.0026(4) -0.0005(4) C19 0.0130(5) 0.0194(6) 0.0208(6) -0.0040(4) -0.0030(4) -0.0009(5) C20 0.0145(5) 0.0151(5) 0.0190(6) -0.0054(4) 0.0001(4) -0.0003(4) C21 0.0214(6) 0.0284(7) 0.0198(6) -0.0041(5) -0.0063(5) 0.0065(5) C97 0.0417(9) 0.0361(8) 0.0130(6) -0.0163(7) -0.0027(6) 0.0032(5) C98 0.0233(7) 0.0561(11) 0.0247(7) -0.0136(7) -0.0018(6) -0.0001(7) C99 0.0228(6) 0.0182(6) 0.0164(6) -0.0094(5) -0.0045(5) 0.0006(4) N99 0.0238(5) 0.0229(5) 0.0126(5) -0.0098(4) -0.0021(4) 0.0011(4) O99 0.0248(5) 0.0228(5) 0.0127(4) -0.0153(4) -0.0016(3) -0.0004(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C7A . 1.7375(12) ? S1 C2 . 1.7677(12) ? C2 N3 . 1.3153(15) ? C2 C8 . 1.4706(15) ? N3 C3A . 1.3848(14) ? C3A C4 . 1.3977(17) ? C3A C7A . 1.4013(17) ? C4 C5 . 1.3855(17) ? C4 H4 . 0.9500 ? C5 C6 . 1.4031(19) ? C5 H5 . 0.9500 ? C6 C7 . 1.3880(18) ? C6 H6 . 0.9500 ? C7 C7A . 1.4005(16) ? C7 H7 . 0.9500 ? C8 C9 . 1.4108(16) ? C8 C12 . 1.4372(15) ? C9 C10 . 1.3897(16) ? C9 S3 . 1.7781(12) ? C10 C13 . 1.4295(16) ? C10 C11 . 1.4340(16) ? C11 O1 . 1.2213(14) ? C11 N2 . 1.4132(14) ? C12 N4 . 1.3124(15) ? C12 N2 . 1.3851(14) ? C13 N5 . 1.1499(17) ? C14 S3 . 1.7952(15) ? C14 H14A . 0.9800 ? C14 H14B . 0.9800 ? C14 H14C . 0.9800 ? S2 O3 . 1.4317(10) ? S2 O2 . 1.4326(9) ? S2 N1 . 1.6678(10) ? S2 C15 . 1.7597(12) ? N1 N2 . 1.4020(13) ? N1 H01 . 0.888(18) ? N4 H02 . 0.84(2) ? N4 H03 . 0.86(2) ? C15 C20 . 1.3872(17) ? C15 C16 . 1.3955(17) ? C16 C17 . 1.3875(17) ? C16 H16 . 0.9500 ? C17 C18 . 1.3970(18) ? C17 H17 . 0.9500 ? C18 C19 . 1.3948(18) ? C18 C21 . 1.5034(18) ? C19 C20 . 1.3894(18) ? C19 H19 . 0.9500 ? C20 H20 . 0.9500 ? C21 H21A . 0.9800 ? C21 H21B . 0.9800 ? C21 H21C . 0.9800 ? C97 N99 . 1.4536(17) ? C97 H97A . 0.9800 ? C97 H97B . 0.9800 ? C97 H97C . 0.9800 ? C98 N99 . 1.4554(19) ? C98 H98A . 0.9800 ? C98 H98B . 0.9800 ? C98 H98C . 0.9800 ? C99 O99 . 1.2343(15) ? C99 N99 . 1.3242(17) ? C99 H99 . 0.9500 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C7A S1 C2 . . 89.58(6) ? N3 C2 C8 . . 121.49(10) ? N3 C2 S1 . . 113.55(8) ? C8 C2 S1 . . 124.95(9) ? C2 N3 C3A . . 112.58(10) ? N3 C3A C4 . . 125.08(11) ? N3 C3A C7A . . 114.40(10) ? C4 C3A C7A . . 120.52(11) ? C5 C4 C3A . . 118.33(12) ? C5 C4 H4 . . 120.8 ? C3A C4 H4 . . 120.8 ? C4 C5 C6 . . 120.82(12) ? C4 C5 H5 . . 119.6 ? C6 C5 H5 . . 119.6 ? C7 C6 C5 . . 121.60(11) ? C7 C6 H6 . . 119.2 ? C5 C6 H6 . . 119.2 ? C6 C7 C7A . . 117.34(12) ? C6 C7 H7 . . 121.3 ? C7A C7 H7 . . 121.3 ? C7 C7A C3A . . 121.37(11) ? C7 C7A S1 . . 128.74(10) ? C3A C7A S1 . . 109.88(8) ? C9 C8 C12 . . 116.48(10) ? C9 C8 C2 . . 125.41(10) ? C12 C8 C2 . . 118.11(10) ? C10 C9 C8 . . 122.53(10) ? C10 C9 S3 . . 115.37(9) ? C8 C9 S3 . . 122.08(9) ? C9 C10 C13 . . 122.46(11) ? C9 C10 C11 . . 122.30(10) ? C13 C10 C11 . . 115.24(10) ? O1 C11 N2 . . 119.46(11) ? O1 C11 C10 . . 127.10(11) ? N2 C11 C10 . . 113.44(10) y N4 C12 N2 . . 116.83(10) ? N4 C12 C8 . . 123.94(11) ? N2 C12 C8 . . 119.23(10) ? N5 C13 C10 . . 176.92(13) ? S3 C14 H14A . . 109.5 ? S3 C14 H14B . . 109.5 ? H14A C14 H14B . . 109.5 ? S3 C14 H14C . . 109.5 ? H14A C14 H14C . . 109.5 ? H14B C14 H14C . . 109.5 ? O3 S2 O2 . . 121.42(6) ? O3 S2 N1 . . 102.99(5) ? O2 S2 N1 . . 106.32(5) ? O3 S2 C15 . . 106.76(6) ? O2 S2 C15 . . 109.03(6) ? N1 S2 C15 . . 109.88(5) ? C9 S3 C14 . . 98.98(6) ? N2 N1 S2 . . 117.20(8) ? N2 N1 H01 . . 113.6(11) ? S2 N1 H01 . . 113.1(11) ? C12 N2 N1 . . 115.94(9) ? C12 N2 C11 . . 125.63(10) y N1 N2 C11 . . 117.88(9) ? C12 N4 H02 . . 121.2(13) ? C12 N4 H03 . . 114.9(13) ? H02 N4 H03 . . 123.6(18) ? C20 C15 C16 . . 121.33(11) ? C20 C15 S2 . . 120.72(9) ? C16 C15 S2 . . 117.94(9) ? C17 C16 C15 . . 118.80(12) ? C17 C16 H16 . . 120.6 ? C15 C16 H16 . . 120.6 ? C16 C17 C18 . . 121.22(12) ? C16 C17 H17 . . 119.4 ? C18 C17 H17 . . 119.4 ? C19 C18 C17 . . 118.44(11) ? C19 C18 C21 . . 121.38(12) ? C17 C18 C21 . . 120.17(12) ? C20 C19 C18 . . 121.46(12) ? C20 C19 H19 . . 119.3 ? C18 C19 H19 . . 119.3 ? C15 C20 C19 . . 118.73(11) ? C15 C20 H20 . . 120.6 ? C19 C20 H20 . . 120.6 ? C18 C21 H21A . . 109.5 ? C18 C21 H21B . . 109.5 ? H21A C21 H21B . . 109.5 ? C18 C21 H21C . . 109.5 ? H21A C21 H21C . . 109.5 ? H21B C21 H21C . . 109.5 ? N99 C97 H97A . . 109.5 ? N99 C97 H97B . . 109.5 ? H97A C97 H97B . . 109.5 ? N99 C97 H97C . . 109.5 ? H97A C97 H97C . . 109.5 ? H97B C97 H97C . . 109.5 ? N99 C98 H98A . . 109.5 ? N99 C98 H98B . . 109.5 ? H98A C98 H98B . . 109.5 ? N99 C98 H98C . . 109.5 ? H98A C98 H98C . . 109.5 ? H98B C98 H98C . . 109.5 ? O99 C99 N99 . . 125.03(13) ? O99 C99 H99 . . 117.5 ? N99 C99 H99 . . 117.5 ? C99 N99 C97 . . 121.56(12) ? C99 N99 C98 . . 121.18(12) ? C97 N99 C98 . . 117.25(12) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C7A S1 C2 N3 . . . . -0.89(9) ? C7A S1 C2 C8 . . . . 178.19(10) ? C8 C2 N3 C3A . . . . -178.06(10) ? S1 C2 N3 C3A . . . . 1.06(13) ? C2 N3 C3A C4 . . . . 178.78(11) ? C2 N3 C3A C7A . . . . -0.70(14) ? N3 C3A C4 C5 . . . . 179.67(11) ? C7A C3A C4 C5 . . . . -0.89(17) ? C3A C4 C5 C6 . . . . -0.39(18) ? C4 C5 C6 C7 . . . . 0.93(19) ? C5 C6 C7 C7A . . . . -0.15(18) ? C6 C7 C7A C3A . . . . -1.15(17) ? C6 C7 C7A S1 . . . . -179.72(9) ? N3 C3A C7A C7 . . . . -178.80(11) ? C4 C3A C7A C7 . . . . 1.70(17) ? N3 C3A C7A S1 . . . . 0.01(13) ? C4 C3A C7A S1 . . . . -179.49(9) ? C2 S1 C7A C7 . . . . 179.17(12) ? C2 S1 C7A C3A . . . . 0.47(9) ? N3 C2 C8 C9 . . . . -177.62(11) ? S1 C2 C8 C9 . . . . 3.36(16) ? N3 C2 C8 C12 . . . . 2.61(16) ? S1 C2 C8 C12 . . . . -176.41(8) ? C12 C8 C9 C10 . . . . -1.79(16) ? C2 C8 C9 C10 . . . . 178.44(11) ? C12 C8 C9 S3 . . . . 179.88(8) ? C2 C8 C9 S3 . . . . 0.10(16) ? C8 C9 C10 C13 . . . . -179.23(11) ? S3 C9 C10 C13 . . . . -0.79(15) ? C8 C9 C10 C11 . . . . -0.40(18) ? S3 C9 C10 C11 . . . . 178.04(9) ? C9 C10 C11 O1 . . . . -175.15(12) ? C13 C10 C11 O1 . . . . 3.76(18) ? C9 C10 C11 N2 . . . . 4.82(16) ? C13 C10 C11 N2 . . . . -176.27(10) ? C9 C8 C12 N4 . . . . 179.84(11) ? C2 C8 C12 N4 . . . . -0.37(17) ? C9 C8 C12 N2 . . . . -0.79(15) ? C2 C8 C12 N2 . . . . 179.01(10) ? C10 C9 S3 C14 . . . . 83.40(11) ? C8 C9 S3 C14 . . . . -98.15(12) ? O3 S2 N1 N2 . . . . -167.59(8) ? O2 S2 N1 N2 . . . . -38.90(9) ? C15 S2 N1 N2 . . . . 78.95(9) ? N4 C12 N2 N1 . . . . -3.39(15) ? C8 C12 N2 N1 . . . . 177.19(10) ? N4 C12 N2 C11 . . . . -174.61(10) ? C8 C12 N2 C11 . . . . 5.97(17) ? S2 N1 N2 C12 . . . . 103.12(10) ? S2 N1 N2 C11 . . . . -84.95(11) ? O1 C11 N2 C12 . . . . 172.21(11) ? C10 C11 N2 C12 . . . . -7.76(16) ? O1 C11 N2 N1 . . . . 1.15(16) ? C10 C11 N2 N1 . . . . -178.82(9) ? O3 S2 C15 C20 . . . . 152.17(10) ? O2 S2 C15 C20 . . . . 19.34(12) ? N1 S2 C15 C20 . . . . -96.82(10) ? O3 S2 C15 C16 . . . . -28.68(11) ? O2 S2 C15 C16 . . . . -161.51(9) ? N1 S2 C15 C16 . . . . 82.33(10) ? C20 C15 C16 C17 . . . . -0.33(18) ? S2 C15 C16 C17 . . . . -179.47(9) ? C15 C16 C17 C18 . . . . -0.79(19) ? C16 C17 C18 C19 . . . . 1.19(18) ? C16 C17 C18 C21 . . . . -177.66(12) ? C17 C18 C19 C20 . . . . -0.49(19) ? C21 C18 C19 C20 . . . . 178.35(12) ? C16 C15 C20 C19 . . . . 1.01(18) ? S2 C15 C20 C19 . . . . -179.87(9) ? C18 C19 C20 C15 . . . . -0.59(19) ? O99 C99 N99 C97 . . . . -178.03(13) ? O99 C99 N99 C98 . . . . 3.0(2) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1 H01 O99 2_566 0.888(18) 1.872(18) 2.7583(13) 175.7(16) yes N4 H02 O99 . 0.84(2) 2.05(2) 2.8334(14) 154.6(18) yes N4 H03 N3 . 0.86(2) 1.86(2) 2.5760(15) 139.9(17) yes N4 H02 N1 . 0.84(2) 2.237(19) 2.5932(14) 105.7(15) yes C7 H7 O3 1_565 0.95 2.54 3.3161(16) 138.9 yes C20 H20 O2 2_666 0.95 2.64 3.5605(16) 163.5 yes C97 H97C N5 1_554 0.98 2.59 3.504(2) 155.1 yes _shelx_hkl_file ; 0 0 -2 1428.60 115.651 0 0 -2 1424.92 104.769 0 0 -2 1600.79 118.767 0 0 -2 1238.72 118.144 0 0 -2 1680.80 108.511 0 0 2 1623.77 105.789 0 0 -2 1450.55 116.507 0 0 2 1659.51 126.113 0 0 2 1531.90 108.288 0 0 -2 1322.14 113.488 0 0 2 1427.54 113.505 0 0 2 1455.17 116.996 0 0 -2 1536.16 116.934 0 0 -2 1358.31 110.657 0 0 2 1408.31 78.5710 0 0 2 1431.17 127.523 0 0 2 1449.10 116.097 0 0 -2 1408.02 128.426 0 0 2 1524.84 117.167 0 0 2 1459.48 115.513 0 0 -2 1479.59 78.0770 0 0 2 1480.58 129.407 0 0 3 12430.9 429.136 0 0 3 11471.1 413.600 0 0 -3 11294.2 411.504 0 0 -3 11783.6 418.227 0 0 -3 11387.6 446.369 0 0 3 11865.4 454.099 0 0 -3 12426.4 457.977 0 0 3 11468.8 313.452 0 0 -3 12466.3 431.291 0 0 -3 12405.4 391.658 0 0 -3 11561.1 371.465 0 0 3 12156.4 377.822 0 0 3 11897.9 421.726 0 0 3 11941.7 385.729 0 0 -3 11638.5 418.351 0 0 3 11769.5 453.343 0 0 -3 11184.6 443.505 0 0 -3 11696.0 418.752 0 0 3 11763.2 420.653 0 0 3 11754.7 419.689 0 0 3 12464.9 432.781 0 0 -3 11411.0 414.000 0 0 -3 11854.8 311.718 0 0 -4 2400.77 211.015 0 0 4 2614.54 243.951 0 0 -4 2429.28 179.757 0 0 -4 2482.45 230.625 0 0 4 2500.40 186.449 0 0 4 2561.83 146.664 0 0 4 2361.00 201.989 0 0 -4 2317.28 204.067 0 0 -4 2423.18 210.583 0 0 -4 2503.62 238.126 0 0 4 2492.34 187.256 0 0 4 2233.41 198.901 0 0 -4 2598.21 244.412 0 0 -4 2609.08 215.317 0 0 -4 2313.36 182.998 0 0 4 2514.36 211.485 0 0 -4 2344.33 206.518 0 0 4 2474.07 210.805 0 0 -4 2220.36 219.588 0 0 4 2549.34 211.816 0 0 4 2363.26 208.936 0 0 -4 2428.67 141.144 0 0 -4 2588.29 216.599 0 0 4 2443.13 206.080 0 0 -5 68266.9 1573.52 0 0 5 69890.3 1331.25 0 0 -5 70164.1 1327.94 0 0 -5 69400.4 1590.99 0 0 -5 70999.9 1480.32 0 0 5 67405.8 1670.79 0 0 -5 69918.1 1600.44 0 0 -5 68181.6 1594.15 0 0 -5 69364.7 1677.94 0 0 -5 68026.9 1666.15 0 0 -5 72562.6 1524.62 0 0 5 69393.2 1613.99 0 0 5 71674.9 1609.73 0 0 5 67883.5 1487.70 0 0 5 70570.1 1489.44 0 0 -5 67147.6 1651.91 0 0 -5 68803.0 1587.39 0 0 -6 18847.2 740.426 0 0 -6 18976.2 648.905 0 0 6 17435.5 780.645 0 0 -6 18070.1 721.644 0 0 -6 17735.3 718.109 0 0 -6 17971.1 790.524 0 0 6 18222.2 738.770 0 0 -6 18114.1 728.427 0 0 6 19456.1 660.348 0 0 -6 18341.0 785.230 0 0 -6 17698.6 726.080 0 0 -6 17844.6 520.184 0 0 -6 19620.6 822.944 0 0 6 17637.6 658.960 0 0 -7 2277.38 231.327 0 0 -7 2343.19 316.386 0 0 7 1804.02 284.331 0 0 -7 2272.59 267.972 0 0 7 2136.95 269.646 0 0 -7 2440.54 307.958 0 0 -7 2569.96 284.693 0 0 -7 2238.65 267.142 0 0 -7 2440.51 307.838 0 0 -7 2959.49 313.199 0 0 -7 2492.00 187.141 0 0 -7 2679.69 293.447 0 0 -8 11306.9 643.078 0 0 -8 9702.70 653.213 0 0 -8 10875.3 427.826 0 0 8 10822.9 643.457 0 0 -8 10933.6 704.560 0 0 -8 10292.1 618.471 0 0 -8 11948.6 649.695 0 0 -8 11710.1 563.348 0 0 -8 12208.6 669.923 0 0 -8 11019.8 695.598 0 0 8 10834.6 697.593 0 0 -8 11428.6 653.093 0 0 9 19294.4 1016.65 0 0 -9 20652.3 1044.13 0 0 -9 21352.0 964.998 0 0 9 19783.4 959.102 0 0 -9 22504.7 992.015 0 0 -9 21902.2 982.106 0 0 -9 22139.1 848.155 0 0 -9 21720.6 1054.90 0 0 -9 20708.0 1044.29 0 0 -9 20023.8 926.521 0 0 -9 20839.3 656.382 0 0 -9 22346.3 994.067 0 0 -10 20.9635 53.4162 0 0 10 236.274 200.243 0 0 -10-81.7003 146.664 0 0 -10 32.8563 122.323 0 0 -10-150.074 173.805 0 0 -10 20.5850 92.6666 0 0 -10 55.4043 138.256 0 0 -10 449.697 256.052 0 0 -10-175.875 195.072 0 0 -10-94.5958 140.613 0 0 10-16.6990 124.590 0 0 -10 148.849 148.221 0 0 -11 336.556 152.770 0 0 -11 366.573 123.566 0 0 -11 292.255 170.693 0 0 -11 161.368 128.966 0 0 -11 485.328 197.632 0 0 -11-67.4608 197.099 0 0 11 14.9861 194.324 0 0 -11 392.958 169.912 0 0 11 310.694 189.238 0 0 -11 101.559 118.370 0 0 -11 627.422 261.240 0 0 12 7604.21 741.123 0 0 -12 8539.89 780.022 0 0 -12 8427.24 704.884 0 0 -12 9411.01 750.423 0 0 -12 7790.55 659.213 0 0 -12 8162.39 765.276 0 0 -12 8323.39 702.647 0 0 -12 9720.01 826.816 0 0 12 9427.68 748.937 0 0 -13 694.092 261.049 0 0 -13 987.000 321.173 0 0 -13 924.584 246.668 0 0 13 899.049 316.792 0 0 -13 1207.44 289.124 0 0 -13 1200.83 358.385 0 0 -13 1375.91 331.452 0 0 13 452.821 198.140 0 0 -13 867.123 296.105 0 0 -14 227.443 176.707 0 0 14 241.351 216.337 0 0 -14 108.519 187.937 0 0 -14-7.32090 180.911 0 0 -14 130.001 172.985 0 0 -14 178.654 213.385 0 0 -14 411.819 223.192 0 0 -14 142.372 165.828 0 0 14 118.448 147.068 0 0 -15 3466.07 583.549 0 0 15 3964.01 567.752 0 0 -15 3795.95 557.178 0 0 -15 3518.00 525.331 0 0 15 3392.73 563.416 0 0 -15 4052.24 625.084 0 0 -15 3867.52 543.123 0 0 -15 3786.86 554.418 0 0 -15 3501.52 584.043 0 0 -16 11891.4 993.391 0 0 -16 10349.0 936.855 0 0 16 8553.67 847.501 0 0 -16 10224.6 934.153 0 -1 16 480.237 251.790 0 -1 16 226.003 155.437 0 1 -16 361.948 213.884 0 1 -16 235.796 204.887 0 1 -16 524.509 273.569 0 -1 15-5.17725 215.834 0 1 -15-142.214 236.614 0 1 -15 396.295 249.474 0 1 -15 113.118 185.893 0 1 -15 10.7670 140.947 0 1 -15 99.0421 179.765 0 1 -15-134.792 181.690 0 -1 15-23.9613 188.457 0 1 -15-160.487 245.007 0 -1 14 918.934 328.292 0 1 -14 892.337 302.178 0 1 -14 308.317 227.482 0 1 -14 825.431 286.518 0 1 -14 1096.06 287.729 0 -1 14 1195.82 313.938 0 1 -14 281.406 200.395 0 1 -14 722.277 275.668 0 1 -14 868.392 271.338 0 1 -13 336.006 219.662 0 -1 13 849.985 280.371 0 1 -13 337.327 229.521 0 -1 13 796.446 323.891 0 1 -13 342.464 200.800 0 1 -13 143.630 201.985 0 1 -13 696.285 268.838 0 1 -13 518.608 202.085 0 1 -13-71.1103 238.033 0 -1 12 5220.51 619.620 0 1 -12 5096.65 561.598 0 1 -12 6055.80 611.784 0 1 -12 4908.06 595.803 0 -1 12 4699.55 531.191 0 1 -12 5700.12 587.383 0 1 -12 5325.91 617.603 0 1 -12 5218.75 612.423 0 1 -12 5700.53 551.802 0 1 -11 472.748 251.314 0 1 -11 972.022 257.608 0 1 -11 793.338 219.383 0 1 -11 724.891 246.172 0 -1 11 659.100 220.320 0 1 -11 649.602 230.893 0 1 -11 965.627 293.844 0 1 -11 585.587 228.468 0 -1 11 727.805 274.352 0 1 -11 631.856 131.669 0 1 -11 484.656 194.493 0 1 -10 17183.0 931.282 0 1 -10 14714.7 818.237 0 -1 10 15870.5 962.521 0 -1 10 16542.5 892.084 0 1 -10 16168.0 651.527 0 1 -10 16418.8 967.531 0 1 -10 17198.2 930.918 0 1 -10 17032.6 987.930 0 1 -10 15023.5 939.885 0 1 -10 16083.6 903.375 0 1 -10 15062.5 871.198 0 -1 9 14118.7 773.850 0 1 -9 13209.1 818.023 0 1 -9 14317.3 794.525 0 -1 9 13414.7 845.228 0 1 -9 14780.5 809.897 0 1 -9 15095.0 874.008 0 1 -9 14740.4 811.769 0 1 -9 15713.7 640.018 0 1 -9 14024.2 845.820 0 1 -9 13856.5 744.480 0 1 -9 14086.4 586.906 0 1 -9 15004.9 820.010 0 1 -8 24768.2 1019.95 0 1 -8 24243.1 779.317 0 1 -8 23156.5 1038.74 0 -1 8 24916.7 1089.72 0 1 -8 26026.0 807.886 0 1 -8 23771.0 1059.98 0 1 -8 24054.1 1055.91 0 1 -8 25511.0 982.374 0 -1 8 23707.3 980.496 0 1 -8 25514.3 1034.46 0 1 -8 24460.2 1007.28 0 1 -8 25168.0 1022.02 0 1 -7 128.173 111.411 0 1 -7 231.788 144.617 0 -1 7 90.0959 59.6253 0 1 -7 104.114 105.575 0 1 -7 144.359 135.908 0 -1 7-11.4057 102.279 0 1 -7 223.010 146.232 0 -1 7 153.771 153.523 0 1 -7 70.7972 59.5933 0 1 -7 51.1653 61.0787 0 1 -7 66.9846 89.4705 0 1 -6 51605.9 1146.69 0 1 -6 51424.9 1409.86 0 -1 6 51623.9 1176.38 0 1 -6 50476.1 1390.24 0 1 -6 49650.3 1328.52 0 -1 6 50821.0 1352.03 0 1 -6 50939.4 1394.93 0 1 -6 48919.2 1163.02 0 1 -6 50836.5 1398.75 0 -1 6 49502.7 1144.65 0 1 -6 51926.6 1463.23 0 -1 6 51538.8 1477.23 0 1 -5 4123.87 321.963 0 1 -5 4062.55 318.282 0 1 -5 3748.56 283.789 0 1 -5 3921.21 311.373 0 1 -5 4166.77 323.073 0 1 -5 4321.02 227.645 0 -1 5 4148.41 246.107 0 1 -5 4024.86 246.883 0 1 -5 3809.04 335.794 0 -1 5 3930.43 295.287 0 -1 5 4366.49 350.964 0 -1 5 4131.37 228.784 0 1 -4 65315.9 1383.37 0 -1 4 62763.2 1368.18 0 -1 4 63222.2 1431.00 0 -1 4 62950.8 1278.45 0 1 -4 63293.9 1188.77 0 1 -4 61519.9 1365.09 0 1 -4 60592.6 1085.24 0 -1 4 64001.8 1440.06 0 -1 4 62342.6 1190.84 0 -1 4 64205.7 1441.17 0 -1 4 62269.2 1423.46 0 -1 4 61525.4 1360.39 0 1 -4 62533.4 1425.06 0 1 -4 63152.3 1277.53 0 1 -4 59525.0 1404.26 0 1 -4 61338.1 1467.71 0 1 -4 60707.7 1410.75 0 -1 4 61472.8 1464.53 0 1 -4 62906.6 1428.76 0 1 -4 66001.0 1391.28 0 1 -3 121313. 2323.31 0 -1 3 129865. 2348.63 0 1 -3 124324. 2211.15 0 1 -3 123575. 2270.07 0 1 -3 125962. 2382.72 0 -1 3 130268. 2354.10 0 -1 3 128108. 2267.34 0 1 -3 128551. 2086.50 0 -1 3 122985. 2089.22 0 -1 3 124108. 2374.58 0 -1 3 123932. 2291.29 0 1 -3 128003. 2269.33 0 -1 3 129217. 2347.70 0 1 -3 132579. 2314.67 0 1 -3 123553. 2324.45 0 -1 3 127116. 2349.19 0 -1 3 128181. 2224.04 0 -1 3 128583. 2355.81 0 1 -3 122692. 2324.98 0 1 -3 124769. 2073.44 0 1 -3 123602. 2332.37 0 1 -2 21180.1 564.831 0 -1 2 21885.5 515.248 0 -1 2 21386.4 441.609 0 1 -2 21811.4 527.105 0 1 -2 21618.8 568.775 0 1 -2 21416.7 459.431 0 1 -2 20918.4 564.847 0 -1 2 22340.5 557.316 0 1 -2 22739.4 565.012 0 -1 2 22853.2 583.383 0 -1 2 22303.1 575.268 0 1 -2 22355.9 448.173 0 -1 2 21797.6 573.128 0 -1 2 21201.7 565.750 0 1 -2 21611.5 567.277 0 1 -2 21927.9 592.967 0 1 -2 21505.7 514.329 0 1 -2 21412.9 566.193 0 -1 2 21694.3 572.527 0 -1 2 22293.0 591.115 0 -1 2 22753.8 536.300 0 1 -1 17009.2 375.173 0 1 -1 16611.0 375.737 0 1 -1 16600.7 403.132 0 1 -1 16178.9 403.410 0 1 -1 16616.8 401.577 0 1 -1 16482.6 399.967 0 1 -1 16801.9 403.862 0 -1 1 18002.1 418.366 0 -1 1 16922.3 415.253 0 1 1 9786.05 299.757 0 1 1 8847.68 280.000 0 1 1 9103.91 269.721 0 -1 -1 9067.18 265.771 0 1 1 9924.47 301.729 0 -1 -1 9538.03 291.661 0 1 1 9253.07 259.706 0 1 1 9212.00 294.889 0 1 1 8780.10 287.538 0 1 1 9693.87 252.271 0 1 2 44366.5 861.135 0 1 2 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6340.86 627.197 7 12 -5 6227.98 676.887 -7 -12 5 6873.63 624.121 7 12 -5 7413.09 764.767 7 12 -5 6410.36 639.232 -7 -12 4 6805.05 671.816 7 12 -4 7675.88 658.401 7 12 -4 7207.96 636.672 7 12 -4 6842.97 624.102 7 12 -4 7240.73 717.799 -7 -12 4 6950.03 621.460 7 12 -4 7367.51 738.641 7 12 -4 7178.13 634.067 7 12 -4 7334.49 739.045 7 12 -3-32.2252 156.368 7 12 -3 174.928 143.979 7 12 -3 13.7620 107.640 7 12 -3-46.0522 117.341 -7 -12 3 92.2280 121.633 -7 -12 3-22.1012 152.901 7 12 -3-106.825 183.079 7 12 -3 155.223 168.809 7 12 -3 361.993 173.253 -7 -12 2 713.589 247.495 -7 -12 2 631.327 218.800 7 12 -2 697.889 262.952 7 12 -2 858.117 262.445 -7 -12 1 2764.12 420.332 -7 -12 1 3788.32 460.986 7 12 -1 3170.11 466.919 7 12 -1 3425.46 466.861 -7 -12 0 469.134 184.892 -7 -12 0 219.564 131.748 7 12 0 777.065 256.710 7 12 0 186.927 172.815 -7 -12 -1 68.2610 122.682 7 12 1 163.966 192.276 7 12 1 156.698 153.822 -7 -12 -2 2424.74 315.151 7 12 2 2306.27 415.426 7 12 2 2840.43 388.944 -7 -12 -2 2405.94 393.727 7 12 3 23336.1 1308.84 7 12 3 22980.0 1100.02 -7 -12 -3 23779.9 1032.92 -7 -12 -3 22910.0 1227.10 7 12 4 28439.6 1323.89 7 12 4 28235.5 1460.55 7 12 4 31272.4 1248.69 -7 -12 -4 30197.0 1214.19 -7 -12 -4 27197.2 1373.08 7 12 5 3009.81 420.045 7 12 5 2839.95 458.744 -7 -12 -5 2974.30 451.277 -7 -12 -5 2311.53 406.598 -7 -12 -5 3232.43 406.293 7 12 6 2158.08 364.779 -7 -12 -6 2041.36 396.914 7 12 6 1652.90 358.775 -7 -12 -6 1793.69 376.032 -7 -12 -6 2012.03 320.134 7 12 7 1392.86 327.218 7 12 7 1977.13 348.720 -7 -12 -7 1427.62 341.482 7 12 7 1630.56 351.079 -7 -12 -7 1348.66 333.938 -7 -12 -7 2007.09 418.642 7 12 8 5906.91 585.342 7 12 8 4106.86 556.163 -7 -12 -8 4535.52 606.390 7 12 8 5770.44 646.329 -7 -12 -8 5067.23 648.278 -7 -12 -8 4207.23 587.689 7 12 9-33.8904 186.478 7 12 9-271.156 194.507 -7 -12 -9 177.985 178.720 -7 -12 -9 57.9767 178.453 7 12 10-17.5787 155.762 -7 -12 -10 24.6827 174.474 7 12 10-135.367 188.052 -7 -12 -10 187.767 229.332 -7 -12 -10-162.996 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3358.02 506.813 9 11 6 12466.3 929.695 9 11 6 13355.9 1006.53 9 11 6 15909.8 904.701 -9 -11 -6 14981.5 995.730 -9 -11 -6 16103.2 1005.90 -9 -11 -6 14838.1 1040.50 9 11 7 33042.0 1539.41 9 11 7 29626.2 1531.02 -9 -11 -7 32820.3 1571.71 -9 -11 -7 28962.2 1431.18 -9 -11 -7 29863.8 1544.52 -9 -11 -7 31278.4 1447.98 9 11 8 14344.6 1010.38 9 11 8 15353.9 1071.01 -9 -11 -8 12869.4 1012.93 -9 -11 -8 13487.4 979.856 -9 -11 -8 14551.8 1071.98 -9 -11 -8 13376.1 967.202 9 11 9 2231.78 409.553 -9 -11 -9 2722.47 487.814 9 11 9 3017.58 474.132 -9 -11 -9 2281.78 457.273 -9 -11 -9 2484.05 436.286 -9 -11 -9 2096.19 409.175 9 11 10-131.138 227.256 9 11 10 210.918 163.444 9 11 10 446.523 274.617 -9 -11 -10-25.4620 142.557 -9 -11 -10 160.918 194.316 -9 -11 -10 92.5516 174.613 9 11 11 3152.07 492.377 -9 -11 -11 3425.05 587.098 -9 -11 -11 2692.01 497.226 -9 -11 -12 9236.64 941.330 9 12 -8 2142.50 471.037 9 12 -8 1822.81 423.949 9 12 -8 1876.55 457.703 9 12 -8 1947.44 453.117 -9 -12 7 1913.92 414.518 9 12 -7 2437.62 469.598 9 12 -7 1655.86 410.715 9 12 -7 1220.80 352.497 9 12 -7 2087.14 441.256 9 12 -7 1122.79 353.561 9 12 -6 2703.82 493.530 9 12 -6 2502.08 456.871 9 12 -6 2742.95 485.838 9 12 -6 2370.63 452.829 9 12 -6 2801.31 483.622 9 12 -6 1734.55 434.193 -9 -12 6 2443.26 466.947 9 12 -6 1931.74 431.891 9 12 -5 1673.94 365.017 9 12 -5 1582.22 343.735 9 12 -5 1693.46 352.178 9 12 -5 1673.45 392.481 9 12 -5 1309.73 350.908 -9 -12 5 1847.44 394.763 9 12 -5 1415.24 348.190 9 12 -4 932.261 288.868 9 12 -4 63.6236 166.854 9 12 -4 185.610 184.808 9 12 -4 869.429 297.537 9 12 -4 198.070 252.679 -9 -12 4 502.339 243.350 9 12 -4 142.369 147.980 9 12 -3 6671.06 639.045 9 12 -3 6862.60 645.670 9 12 -3 5771.79 593.802 9 12 -3 5509.56 658.863 -9 -12 3 6617.71 701.661 9 12 -3 6466.34 719.247 9 12 -3 6486.77 628.639 -9 -12 2 5822.00 661.835 9 12 -2 4705.58 610.745 9 12 -2 5300.53 649.714 -9 -12 1 869.213 234.726 -9 -12 1 772.785 259.626 9 12 -1 840.396 271.646 9 12 -1 702.834 272.624 -9 -12 0 1400.98 280.623 -9 -12 0 1196.60 312.843 9 12 0 1228.91 348.147 9 12 0 573.404 221.037 -9 -12 -1 6174.74 661.642 9 12 1 5897.63 681.614 9 12 1 6131.89 631.249 -9 -12 -1 6084.26 565.863 -9 -12 -2 6281.52 664.775 9 12 2 7669.82 700.738 -9 -12 -2 7112.03 615.742 9 12 3 19801.8 1189.85 9 12 3 19433.9 1252.38 9 12 3 19791.0 1112.42 -9 -12 -3 19486.0 1054.24 -9 -12 -3 21417.5 1256.46 9 12 4 17751.5 1110.05 9 12 4 13546.3 1041.93 9 12 4 14278.7 918.173 -9 -12 -4 14798.9 934.785 -9 -12 -4 17249.6 994.585 -9 -12 -4 13788.5 1014.30 -9 -12 -5 1176.93 280.187 9 12 5 1704.60 362.331 9 12 5 2148.64 438.481 -9 -12 -5 1513.16 327.533 9 12 5 1292.66 279.069 -9 -12 -5 1202.40 331.631 -9 -12 -6 122.753 169.158 9 12 6 420.361 184.830 9 12 6 364.291 233.940 -9 -12 -6 438.484 216.776 -9 -12 -6-106.875 211.593 -9 -12 -7 3981.85 515.965 9 12 7 3829.18 537.011 -9 -12 -7 4678.00 616.562 9 12 7 4313.61 595.794 -9 -12 -7 3167.96 494.321 9 12 8 7735.79 743.676 9 12 8 7172.33 758.287 -9 -12 -8 8240.48 756.243 -9 -12 -8 7138.28 758.154 -9 -12 -8 7913.16 809.876 -9 -12 -8 7460.36 745.481 9 12 9 415.320 236.327 9 12 9-460.365 223.685 -9 -12 -9 4.33473 155.765 9 12 9 323.030 199.814 -9 -12 -9-122.053 218.392 -9 -12 -9 117.420 187.356 -9 -12 -9 441.625 208.480 9 12 10 48.0842 149.194 9 12 10 87.6352 170.425 -9 -12 -10 155.087 168.768 -9 -12 -10-174.994 189.751 -9 -12 -11 1756.76 421.951 9 13 -7 241.311 198.827 9 13 -7-22.6099 200.298 9 13 -7-450.941 241.485 9 13 -7 145.114 159.043 9 13 -7-219.037 177.132 9 13 -6 1126.38 310.495 9 13 -6 1156.35 330.733 9 13 -6 1455.02 356.799 9 13 -6 868.072 318.043 -9 -13 6 908.260 313.061 9 13 -6 969.578 310.576 9 13 -5 2417.48 491.892 9 13 -5 2873.99 513.952 -9 -13 5 3375.32 541.959 9 13 -5 2958.24 518.536 9 13 -4 1511.57 383.219 -9 -13 4 319.317 182.140 9 13 -4 1190.88 345.280 9 13 -4 987.132 344.326 -9 -13 3 2326.60 438.757 9 13 -3 3201.01 536.963 9 13 -3 2873.89 506.115 9 13 -2 19339.3 1289.56 9 13 -2 18447.5 1225.22 -9 -13 2 17785.5 1189.14 -9 -13 1 5210.46 636.911 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1305.51 371.919 -9 -14 3 1604.29 371.679 9 14 -3 1052.49 377.224 9 14 -3 1333.69 379.857 9 14 -2 5782.78 711.873 -9 -14 2 5889.44 693.631 9 14 -2 5289.29 682.381 9 14 -2 7216.15 776.412 9 14 -1 8293.50 871.480 9 14 -1 8897.04 844.412 -9 -14 1 8137.58 806.634 -9 -14 0 326.247 227.386 9 14 0-42.4892 185.655 9 14 0-62.9573 147.927 9 14 1 48.0797 208.752 9 14 1 229.927 194.582 -9 -14 -1-38.5617 215.942 9 14 2 4934.65 684.383 9 14 2 4250.74 546.707 -9 -14 -2 4416.68 614.122 9 14 3 12855.6 1000.17 9 14 3 11613.2 1031.19 9 14 3 11049.0 859.253 -9 -14 -3 13034.6 1030.13 9 14 4 10154.2 883.049 9 14 4 9527.30 937.959 -9 -14 -4 8110.69 830.857 9 14 5 1436.39 374.978 -9 -14 -5 1799.23 415.471 9 14 6 1378.47 344.916 -9 -14 -6 1888.42 411.609 9 14 6 1743.67 415.018 9 14 7 37.0177 194.474 9 14 7-378.796 264.615 -9 -14 -7-89.9524 140.740 9 14 8-57.4092 196.312 -9 -14 -8 682.304 304.820 -9 -15 2-72.7770 203.381 9 15 -2 726.186 323.136 -9 -15 1 1726.33 404.065 9 15 -1 1195.81 345.358 9 15 0 1410.47 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5656.21 665.268 10 3 13 5152.97 635.205 10 3 13 4542.90 608.287 10 3 13 5381.03 644.909 -10 -3 -13 3805.97 570.766 10 3 14 637.551 252.240 -10 -3 -14 1252.01 361.587 -10 -4 9 1301.75 405.287 10 4 -9 887.836 283.086 10 4 -9 980.298 353.154 -10 -4 8 1548.18 398.142 10 4 -8 1381.11 382.802 10 4 -8 2152.45 489.118 10 4 -8 1486.69 400.266 -10 -4 8 1582.19 391.637 10 4 -8 1894.21 447.273 10 4 -8 591.809 233.264 10 4 -8 1348.96 380.553 10 4 -8 1763.32 432.670 10 4 -7-260.186 293.289 10 4 -7-281.222 234.991 10 4 -7 5.29218 259.978 -10 -4 7 214.136 195.783 10 4 -7 137.516 211.590 -10 -4 7 387.144 206.205 -10 -4 7 33.5140 201.950 10 4 -7 278.214 199.474 10 4 -7 271.326 245.972 -10 -4 6 1215.62 332.479 10 4 -6 2104.36 448.477 10 4 -6 1653.92 394.007 10 4 -6 1037.41 340.684 -10 -4 6 788.078 268.002 10 4 -6 1768.63 403.186 -10 -4 6 1165.78 324.886 10 4 -6 928.051 280.284 10 4 -6 1823.71 426.293 10 4 -5 4219.48 605.672 10 4 -5 3195.98 524.987 10 4 -5 3825.56 567.252 -10 -4 5 3940.50 501.763 10 4 -5 3762.98 573.572 -10 -4 5 3959.07 547.894 -10 -4 5 4845.15 596.015 10 4 -5 3834.55 531.218 10 4 -5 3542.42 559.818 10 4 -4 12829.2 997.323 10 4 -4 13180.8 869.854 10 4 -4 12343.2 989.246 -10 -4 4 13873.1 893.216 10 4 -4 11413.7 938.096 -10 -4 4 12987.1 947.180 10 4 -4 13847.3 1023.60 10 4 -4 12094.3 916.479 -10 -4 4 12101.4 948.943 10 4 -3 24765.6 1363.01 10 4 -3 22246.5 1154.83 10 4 -3 25162.1 1376.12 -10 -4 3 24338.5 1140.24 -10 -4 3 24070.2 1261.19 10 4 -3 25296.3 1371.02 10 4 -3 25480.0 1376.09 10 4 -3 25894.3 1338.57 -10 -4 3 23425.5 1291.42 10 4 -2 2724.64 450.943 10 4 -2 2577.34 433.439 10 4 -2 2714.87 404.992 10 4 -2 2677.40 447.465 10 4 -2 3053.16 478.186 -10 -4 2 2811.35 446.763 -10 -4 2 2637.62 403.708 10 4 -2 2578.23 419.749 10 4 -1 5449.76 605.716 10 4 -1 6341.26 594.010 10 4 -1 5782.52 613.619 10 4 -1 5745.85 635.852 -10 -4 1 5264.49 550.343 10 4 -1 6475.70 663.669 -10 -4 1 5288.69 591.857 10 4 -1 5183.32 573.439 10 4 0 11393.4 853.606 -10 -4 0 11144.6 777.048 10 4 0 9586.48 736.334 10 4 0 10866.1 834.806 10 4 0 10509.1 821.474 10 4 0 10649.2 829.012 10 4 0 9703.50 778.485 -10 -4 0 9234.40 759.800 -10 -4 -1 17930.2 986.645 10 4 1 17955.0 1060.59 10 4 1 16770.9 994.279 10 4 1 20216.9 1118.56 10 4 1 18339.8 1067.13 10 4 1 20146.7 1113.95 10 4 1 17460.9 1051.38 -10 -4 -1 18904.0 876.937 -10 -4 -1 18177.7 1071.05 -10 -4 -2 18253.1 980.990 10 4 2 18671.7 1060.17 10 4 2 16474.3 985.388 10 4 2 17924.3 1043.07 10 4 2 16176.7 995.529 10 4 2 19560.6 1088.55 10 4 2 18472.9 1062.71 -10 -4 -2 18022.0 903.792 -10 -4 -2 18886.5 1080.82 10 4 3 185.099 142.895 10 4 3 64.9565 151.293 10 4 3 385.348 194.349 10 4 3 215.803 156.048 -10 -4 -3 29.5858 191.280 -10 -4 -3 256.404 139.777 10 4 3 72.7871 136.009 -10 -4 -3 178.581 151.181 10 4 4 667.287 249.202 10 4 4 390.459 199.095 -10 -4 -4 516.276 183.488 10 4 4 834.483 267.547 -10 -4 -4 151.841 181.711 10 4 4 561.085 226.676 10 4 4 832.442 268.364 -10 -4 -4 305.003 180.388 -10 -4 -5 4028.68 478.374 -10 -4 -5 3483.51 432.963 10 4 5 4230.00 507.383 10 4 5 4469.02 522.415 -10 -4 -5 3657.89 494.221 10 4 5 4052.18 498.097 10 4 5 5057.50 546.934 10 4 5 3823.40 487.736 -10 -4 -5 4038.82 498.811 -10 -4 -6 322.530 195.952 10 4 6 216.277 185.083 -10 -4 -6 135.145 163.152 10 4 6 90.8866 151.586 10 4 6 145.463 216.888 10 4 6 184.281 144.181 10 4 6-41.7597 168.690 -10 -4 -6 320.523 177.908 -10 -4 -6 385.740 182.980 -10 -4 -7 2307.40 390.326 10 4 7 2574.32 398.488 -10 -4 -7 2147.41 404.355 10 4 7 3362.37 453.012 10 4 7 2854.80 449.103 10 4 7 2180.31 374.246 10 4 7 2460.85 396.723 -10 -4 -7 2563.13 435.170 -10 -4 -7 2378.05 354.652 -10 -4 -8 302.970 187.528 10 4 8 429.316 211.974 -10 -4 -8 346.361 227.784 10 4 8 289.814 183.840 10 4 8 175.742 237.075 10 4 8 131.630 165.290 -10 -4 -8 131.133 119.634 10 4 8-14.6557 200.171 -10 -4 -8 47.8435 147.778 -10 -4 -9-31.0168 142.751 -10 -4 -9 18.7469 168.457 10 4 9 40.8555 143.332 10 4 9 278.203 196.863 10 4 9-244.048 244.400 10 4 9-20.9191 169.709 -10 -4 -9-0.22625 152.952 10 4 9 434.357 208.235 -10 -4 -9-143.699 179.514 -10 -4 -10 1985.12 366.235 -10 -4 -10 2259.33 433.438 10 4 10 3069.44 442.082 10 4 10 2240.78 395.689 10 4 10 1979.09 391.425 10 4 10 1364.32 317.754 -10 -4 -10 2004.73 341.796 -10 -4 -10 1433.18 367.450 -10 -4 -11 111.191 215.017 -10 -4 -11 67.5112 156.764 10 4 11 177.762 171.686 10 4 11 9.88414 152.242 10 4 11 355.863 198.971 10 4 11 256.569 190.544 10 4 11 64.6696 126.259 -10 -4 -11-97.7252 194.629 -10 -4 -12 9368.21 818.764 10 4 12 8627.40 768.248 10 4 12 7511.02 801.295 10 4 12 7819.70 736.191 10 4 12 6850.48 738.321 10 4 12 8534.70 772.103 -10 -4 -12 8684.87 860.178 -10 -4 -12 7903.29 881.337 10 4 13 7767.45 805.288 -10 -4 -13 7379.24 778.473 -10 -4 -14 2398.47 478.519 -10 -5 10-17.2659 220.115 -10 -5 9 3374.07 560.654 10 5 -9 3457.67 539.570 10 5 -9 2311.63 469.472 10 5 -8 2454.40 505.165 10 5 -8 2870.40 537.599 -10 -5 8 1774.39 402.617 10 5 -8 1969.87 461.903 -10 -5 8 1808.72 403.574 10 5 -8 2744.35 533.788 -10 -5 8 1415.27 394.589 10 5 -8 2393.13 443.845 10 5 -8 2001.06 439.360 10 5 -8 2633.54 533.829 10 5 -7 14.2138 163.518 10 5 -7 162.353 190.064 10 5 -7 421.019 248.354 -10 -5 7 825.192 296.549 10 5 -7 233.919 192.868 -10 -5 7 140.507 178.890 10 5 -7 313.796 201.145 -10 -5 7-134.615 163.795 10 5 -7 568.977 243.810 10 5 -6 817.971 295.396 10 5 -6 1025.95 339.436 10 5 -6 371.995 252.039 -10 -5 6 1179.26 311.152 10 5 -6 1024.37 348.598 -10 -5 6 740.699 252.538 -10 -5 6 814.882 274.952 10 5 -6 1023.98 289.367 10 5 -6 1466.45 413.905 10 5 -5 7921.13 796.380 10 5 -5 7755.04 795.488 -10 -5 5 7055.79 654.634 10 5 -5 8723.87 837.415 -10 -5 5 7979.29 759.406 10 5 -5 7850.71 799.622 10 5 -5 8019.67 763.192 -10 -5 5 8112.31 783.595 10 5 -5 7532.88 784.798 -10 -5 4 1915.33 384.650 10 5 -4 1980.15 385.124 10 5 -4 2020.06 413.265 10 5 -4 2247.21 431.535 10 5 -4 2218.85 430.367 -10 -5 4 1941.63 391.190 10 5 -4 2466.23 440.807 10 5 -4 2297.91 447.191 10 5 -3 786.612 284.087 10 5 -3 277.878 235.176 10 5 -3 276.474 247.204 10 5 -3 800.563 287.506 -10 -5 3 487.813 218.851 10 5 -3 873.333 289.458 -10 -5 3 607.118 267.170 10 5 -2 7298.37 701.787 10 5 -2 5755.75 586.359 10 5 -2 7448.24 711.387 10 5 -2 6971.15 695.312 10 5 -2 6686.93 673.592 -10 -5 2 6119.38 629.904 -10 -5 2 5085.34 567.705 10 5 -2 6621.49 657.771 10 5 -1 12141.5 889.587 -10 -5 1 12185.7 851.590 10 5 -1 12535.0 854.724 10 5 -1 12626.2 907.580 10 5 -1 13654.3 943.650 10 5 -1 13257.1 933.769 10 5 -1 11982.0 888.265 -10 -5 1 12996.2 911.593 -10 -5 0 811.509 238.024 10 5 0 600.843 240.588 10 5 0 685.111 235.578 10 5 0 994.235 248.341 10 5 0 1249.51 316.599 -10 -5 0 478.649 209.016 10 5 0 652.190 219.178 10 5 0 431.821 161.872 10 5 1 3327.79 468.737 10 5 1 3695.40 481.916 10 5 1 3031.92 419.357 10 5 1 3022.15 428.602 -10 -5 -1 3093.15 450.519 10 5 1 2994.26 432.571 10 5 1 3154.40 443.102 -10 -5 -1 3000.46 411.393 10 5 2 1260.08 279.198 10 5 2 1292.80 289.086 10 5 2 1867.19 339.775 10 5 2 1624.38 314.528 -10 -5 -2 1085.96 281.181 10 5 2 1306.97 298.192 -10 -5 -2 1932.40 338.279 10 5 2 1381.59 306.278 -10 -5 -2 1570.60 249.419 10 5 3 1251.65 285.012 10 5 3 1280.60 294.870 10 5 3 489.951 213.582 -10 -5 -3 892.205 268.280 10 5 3 684.513 215.751 -10 -5 -3 991.511 246.246 10 5 3 1315.20 295.612 10 5 3 686.125 220.316 -10 -5 -3 1138.41 245.293 10 5 4 15955.4 940.349 10 5 4 13319.0 906.125 10 5 4 14654.2 904.535 10 5 4 16535.1 957.428 10 5 4 14949.6 943.607 -10 -5 -4 15337.3 889.028 -10 -5 -4 14174.3 941.539 -10 -5 -4 14762.0 887.161 10 5 5 43539.1 1606.67 10 5 5 39909.0 1646.60 10 5 5 39365.9 1543.89 10 5 5 38001.7 1523.82 10 5 5 39811.5 1602.75 -10 -5 -5 37041.5 1523.92 -10 -5 -5 39511.5 1644.90 -10 -5 -5 39859.8 1525.81 -10 -5 -6 18461.6 1019.51 10 5 6 18150.2 1004.89 10 5 6 15844.4 1020.57 10 5 6 17515.0 990.089 10 5 6 17405.3 986.246 10 5 6 15816.8 981.513 -10 -5 -6 17655.2 1056.01 -10 -5 -6 17281.5 1069.76 -10 -5 -6 17098.7 963.692 -10 -5 -7 127.217 167.434 10 5 7 65.5308 130.351 -10 -5 -7 10.8150 185.476 10 5 7 172.473 152.185 10 5 7-71.2135 170.141 10 5 7 111.486 144.505 10 5 7 100.176 149.576 -10 -5 -7 68.8724 166.988 -10 -5 -7 64.4152 152.009 -10 -5 -8 160.461 157.746 10 5 8 340.131 188.608 -10 -5 -8-82.3115 156.178 10 5 8 303.903 185.099 10 5 8 150.807 210.212 10 5 8 129.127 154.334 -10 -5 -8 20.0319 152.304 10 5 8 95.9351 140.518 -10 -5 -8-169.129 212.997 -10 -5 -9 6925.22 635.812 10 5 9 7060.73 636.115 10 5 9 6024.39 588.580 10 5 9 6502.32 688.659 10 5 9 7944.90 670.739 10 5 9 7783.08 676.693 -10 -5 -9 7239.22 651.828 -10 -5 -9 7678.92 753.667 -10 -5 -9 6362.53 700.374 -10 -5 -10 5289.28 574.479 -10 -5 -10 4476.89 597.580 10 5 10 5112.62 552.980 10 5 10 4682.48 527.773 10 5 10 5017.80 629.352 10 5 10 5184.04 554.845 -10 -5 -10 5052.86 562.531 10 5 10 4154.02 501.679 -10 -5 -10 3449.84 553.201 -10 -5 -11 627.465 261.670 -10 -5 -11 1109.12 300.572 10 5 11 1058.32 277.122 10 5 11 850.421 238.571 10 5 11 781.429 275.274 10 5 11 1031.07 297.357 10 5 11 924.129 264.569 -10 -5 -11 1215.24 371.328 10 5 12 2260.57 455.164 10 5 12 3005.22 520.551 -10 -5 -12 1773.47 450.120 -10 -5 -12 3316.08 537.959 10 5 13 3557.84 562.115 10 6 -9 3641.27 565.849 10 6 -8 16540.4 1244.07 10 6 -8 13935.0 1144.75 10 6 -8 14320.9 1167.80 -10 -6 8 14692.4 1146.20 10 6 -8 15908.2 1228.86 10 6 -8 13118.7 1050.04 10 6 -8 13180.9 1131.38 -10 -6 8 12734.3 1060.28 10 6 -7 3633.48 578.490 10 6 -7 3359.64 577.033 10 6 -7 4397.82 641.729 10 6 -7 5171.00 690.080 -10 -6 7 2852.15 500.364 -10 -6 7 2880.91 504.049 10 6 -7 3315.31 525.651 10 6 -7 3269.32 550.478 10 6 -6 761.919 311.085 10 6 -6 386.106 280.299 -10 -6 6 980.390 311.022 10 6 -6 655.383 305.001 10 6 -6 427.841 265.122 -10 -6 6 507.658 238.140 10 6 -6 564.294 262.947 10 6 -6 865.009 306.001 -10 -6 5 410.779 225.549 10 6 -5 35.3832 190.726 10 6 -5 499.276 275.123 10 6 -5 306.892 172.797 10 6 -5 370.785 225.691 -10 -6 5 357.961 199.452 10 6 -5 518.963 250.630 10 6 -5 698.554 288.693 10 6 -4 2080.55 418.777 10 6 -4 2799.05 460.168 10 6 -4 2313.59 457.275 10 6 -4 2967.90 479.856 -10 -6 4 2980.70 465.581 10 6 -4 2654.14 450.151 -10 -6 4 2444.13 441.288 10 6 -4 2309.24 440.821 10 6 -3-119.251 173.420 10 6 -3 101.650 185.880 10 6 -3 80.2909 173.006 10 6 -3 51.4822 183.038 -10 -6 3 118.811 150.412 -10 -6 3-11.0046 194.279 10 6 -3 367.005 223.993 10 6 -3 185.046 180.747 10 6 -2 1301.28 312.697 10 6 -2 915.611 267.198 10 6 -2 1205.45 306.298 -10 -6 2 999.359 267.908 10 6 -2 1516.63 350.621 -10 -6 2 1248.43 301.306 10 6 -2 1044.15 293.728 -10 -6 1 4861.98 547.058 10 6 -1 3851.64 501.100 10 6 -1 5144.84 569.148 10 6 -1 4430.78 521.850 10 6 -1 4209.30 522.893 10 6 -1 4142.04 516.506 -10 -6 1 4250.02 514.767 10 6 -1 5173.10 580.752 10 6 0 2644.97 430.688 10 6 0 2147.47 371.485 10 6 0 1538.98 331.483 10 6 0 2817.33 407.471 -10 -6 0 2758.64 426.550 10 6 0 2914.16 426.742 10 6 0 1656.96 345.368 -10 -6 0 2695.74 408.308 -10 -6 -1 11266.8 806.443 10 6 1 12620.3 858.209 10 6 1 11746.3 838.753 10 6 1 9902.86 769.252 10 6 1 12731.3 863.407 10 6 1 12845.1 859.059 10 6 1 12213.3 874.417 -10 -6 -1 11862.5 847.461 10 6 2 2749.93 398.417 10 6 2 3478.41 448.175 10 6 2 3224.24 456.583 10 6 2 3587.37 453.382 -10 -6 -2 2666.91 422.157 10 6 2 2475.93 388.054 -10 -6 -2 2290.25 361.458 -10 -6 -2 2562.26 314.994 10 6 2 2492.87 395.662 10 6 3 3164.94 419.792 10 6 3 3539.88 440.181 10 6 3 3463.93 468.544 -10 -6 -3 3324.01 456.929 10 6 3 3440.83 432.515 -10 -6 -3 2855.18 403.959 10 6 3 3418.08 434.416 10 6 3 2930.86 441.380 -10 -6 -3 3488.85 388.210 10 6 4 14608.8 890.074 10 6 4 15097.0 970.697 10 6 4 14809.4 892.037 10 6 4 15235.4 899.690 10 6 4 15637.0 911.044 10 6 4 15132.9 951.239 -10 -6 -4 15698.7 888.108 -10 -6 -4 14822.4 964.574 -10 -6 -4 14952.4 914.757 10 6 5 10311.3 734.432 10 6 5 11567.5 861.378 10 6 5 11239.0 762.344 10 6 5 11680.0 782.437 10 6 5 10790.3 798.535 -10 -6 -5 10796.1 774.879 -10 -6 -5 10632.6 826.648 -10 -6 -5 10241.0 762.214 10 6 6 19854.3 1027.90 10 6 6 19231.1 1134.30 10 6 6 21917.8 1072.24 10 6 6 19198.3 1010.57 10 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349.405 -11 -2 -11 3507.67 545.998 -11 -2 -11 3421.28 557.586 11 2 11 2578.44 467.181 11 2 11 1861.59 424.628 11 2 11 2652.57 451.663 11 2 11 3186.48 533.652 -11 -2 -11 1776.49 461.990 -11 -2 -12 155.148 178.440 11 2 12 185.919 176.529 11 2 12-88.3477 124.932 11 2 12 233.957 214.801 11 2 12 53.8254 198.163 11 3 -8 2470.73 455.885 11 3 -7-0.34113 181.295 11 3 -6 729.833 285.579 11 3 -6 891.565 357.221 11 3 -6 1147.64 362.052 11 3 -6 693.738 248.150 -11 -3 6 1039.71 360.861 11 3 -6 371.132 203.695 -11 -3 6 625.793 265.447 11 3 -6 959.424 350.617 11 3 -5 2486.17 493.974 11 3 -5 3171.62 542.807 11 3 -5 2828.92 551.627 -11 -3 5 2530.18 449.837 11 3 -5 4005.89 622.469 -11 -3 5 2886.53 507.878 11 3 -5 2409.12 445.756 11 3 -5 2767.20 536.990 -11 -3 4 129.627 185.154 11 3 -4 148.951 199.595 11 3 -4-152.051 191.194 11 3 -4 41.9981 212.675 11 3 -4-139.838 215.910 -11 -3 4-61.2682 182.477 11 3 -4-4.43221 129.898 11 3 -3 307.238 268.429 11 3 -3 98.4298 195.153 11 3 -3 68.9726 118.782 11 3 -3 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5012.13 702.200 12 4 -4 6683.15 802.801 -12 -4 4 6138.91 716.350 12 4 -4 5752.01 706.864 12 4 -3 336.535 255.046 12 4 -3 678.585 304.804 12 4 -3 398.649 193.077 12 4 -3 641.183 307.355 12 4 -3 527.113 257.885 -12 -4 3 57.9294 191.379 -12 -4 3 963.769 324.130 12 4 -3 641.450 249.904 12 4 -2 1181.32 373.133 12 4 -2 631.636 294.073 12 4 -2 1734.26 365.731 -12 -4 2 1560.75 371.599 12 4 -2 821.087 297.048 12 4 -2 407.796 238.637 -12 -4 2 959.874 326.910 12 4 -2 1611.90 392.275 -12 -4 1 764.219 239.094 12 4 -1 1108.46 355.710 12 4 -1 1399.99 413.548 12 4 -1 959.606 285.414 12 4 -1 992.519 319.691 -12 -4 1 1167.20 343.581 12 4 -1 1559.69 389.577 12 4 -1 750.837 272.750 12 4 0 802.566 302.492 12 4 0 538.083 244.450 12 4 0 455.415 208.936 12 4 0 522.579 250.884 -12 -4 0 650.676 293.311 12 4 0 1114.36 350.371 12 4 0 1066.50 338.829 -12 -4 0 1260.80 328.364 12 4 1 6301.98 706.659 12 4 1 5965.91 693.357 12 4 1 5135.64 600.540 12 4 1 5733.29 682.844 12 4 1 4937.46 632.963 12 4 1 5347.65 644.214 -12 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665.493 -12 -4 -7 9249.82 852.908 12 4 7 8085.76 789.547 12 4 7 8886.62 852.475 12 4 7 8231.71 795.385 12 4 7 7907.64 777.737 12 4 7 8194.23 795.581 -12 -4 -7 8742.11 826.916 -12 -4 -7 8420.14 832.329 -12 -4 -8 317.826 209.818 12 4 8 550.405 238.224 -12 -4 -8 533.131 255.342 12 4 8 259.050 202.785 12 4 8 192.394 202.158 12 4 8-242.841 228.463 12 4 8-227.772 172.371 -12 -4 -8 129.721 186.561 -12 -4 -9 163.127 221.869 -12 -4 -9-40.1062 261.840 12 4 9 63.6699 186.334 12 4 9 25.7685 188.043 12 4 9-104.042 209.932 12 4 9 128.215 169.647 12 4 9-401.795 212.046 -12 -4 -10 112.466 166.337 12 4 10 666.309 260.917 12 4 10 891.939 296.056 12 4 10 539.319 258.775 12 4 10 136.444 160.214 -12 -4 -10 203.458 169.297 -12 -4 -11 2307.28 456.221 12 4 11 1320.09 346.445 12 4 11 1484.20 419.415 12 4 11 2359.06 448.150 12 5 -4 584.586 309.908 12 5 -4 943.741 330.436 12 5 -4 568.992 229.051 12 5 -4 1162.42 368.232 12 5 -4 791.843 324.933 -12 -5 4 328.130 234.205 -12 -5 4 767.843 302.588 12 5 -4 487.242 254.013 12 5 -4 362.073 219.453 12 5 -3 167.187 205.300 12 5 -3 1.89000 229.839 12 5 -3-22.8589 140.296 12 5 -3 260.229 209.350 -12 -5 3 147.454 214.171 12 5 -3 553.144 309.305 -12 -5 3 231.058 196.014 12 5 -3 19.3096 180.833 12 5 -2 595.641 305.787 -12 -5 2 411.446 184.207 12 5 -2-131.056 261.982 12 5 -2 400.557 192.344 12 5 -2 79.9113 183.468 12 5 -2-102.307 217.758 -12 -5 2 349.632 252.822 12 5 -2 203.206 226.128 -12 -5 1 4594.31 581.934 12 5 -1 4888.87 641.918 12 5 -1 2853.13 510.095 12 5 -1 4578.07 577.019 12 5 -1 3695.71 570.437 -12 -5 1 4370.92 597.217 12 5 -1 5024.00 657.030 12 5 -1 4240.60 594.401 12 5 0 1516.04 407.535 12 5 0 1302.24 342.580 12 5 0 1312.80 320.392 12 5 0 754.828 280.898 -12 -5 0 1242.62 356.549 12 5 0 693.814 277.806 12 5 0 600.285 255.652 -12 -5 0 1289.89 320.233 12 5 1 577.413 253.030 12 5 1-104.455 226.005 12 5 1 589.550 227.919 12 5 1 331.475 190.976 -12 -5 -1 48.8723 199.221 12 5 1 59.7844 211.024 -12 -5 -1 791.965 254.761 12 5 1 135.821 176.695 12 5 2 51.3678 171.951 12 5 2-190.837 238.871 12 5 2 4.48661 160.341 12 5 2 209.701 175.561 -12 -5 -2-188.563 263.336 12 5 2-60.4348 236.166 -12 -5 -2-322.696 196.419 12 5 2 35.5846 180.437 12 5 3 17351.7 1140.39 12 5 3 15594.1 1086.25 12 5 3 15878.1 1103.46 12 5 3 16720.1 1127.17 12 5 3 17757.3 1153.65 12 5 3 16149.4 1123.93 -12 -5 -3 16221.2 1127.11 -12 -5 -3 15819.2 1017.76 12 5 4 36652.3 1689.72 12 5 4 36301.4 1719.56 12 5 4 37628.2 1710.98 12 5 4 36749.7 1691.86 12 5 4 34882.8 1656.90 12 5 4 35901.0 1722.40 -12 -5 -4 37005.4 1749.35 -12 -5 -4 35401.1 1561.36 12 5 5 45174.7 1905.10 12 5 5 43048.1 1913.09 12 5 5 47065.1 1932.35 12 5 5 44611.5 1887.52 12 5 5 46879.7 1939.74 12 5 5 44827.9 1933.00 -12 -5 -5 46904.6 1844.23 -12 -5 -5 42813.2 1934.02 -12 -5 -5 46842.8 1804.30 12 5 6 25422.8 1389.97 12 5 6 21869.5 1354.34 12 5 6 25674.4 1394.94 12 5 6 25564.6 1391.79 12 5 6 28278.7 1486.57 -12 -5 -6 25338.5 1368.55 -12 -5 -6 24900.3 1448.99 -12 -5 -6 25720.0 1298.78 12 5 7 733.960 265.534 -12 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12 6 2 260.176 185.831 -12 -6 -2 165.070 185.810 12 6 2 65.5801 166.906 12 6 2 7.95101 207.178 -12 -6 -2 63.6333 150.386 12 6 2 159.256 188.256 12 6 3 823.569 306.730 12 6 3 1616.50 370.494 12 6 3 472.085 214.258 -12 -6 -3 466.075 212.826 -12 -6 -3 1095.18 282.507 12 6 3 1114.17 329.903 12 6 3 730.288 283.965 12 6 3 686.252 264.834 12 6 4 2041.39 392.131 -12 -6 -4 1759.62 363.062 12 6 4 1682.39 346.019 12 6 4 2114.35 418.188 -12 -6 -4 2380.52 447.572 12 6 4 1978.80 388.858 12 6 4 2136.23 401.784 12 6 4 1844.63 384.582 -12 -6 -5 418.671 211.618 12 6 5 230.933 212.180 12 6 5 213.246 150.389 -12 -6 -5 336.198 202.756 12 6 5 48.6850 179.296 12 6 5 592.928 249.808 12 6 5 652.344 243.757 12 6 5 727.284 254.669 12 6 6 1676.08 357.427 -12 -6 -6 1380.28 335.612 12 6 6 1751.51 371.348 12 6 6 1552.94 379.037 12 6 6 2048.47 391.437 12 6 6 1090.51 303.790 12 6 6 2114.46 415.935 -12 -6 -6 1910.66 392.377 -12 -6 -6 2428.05 411.858 12 6 7 2803.13 457.701 -12 -6 -7 4071.85 588.711 12 6 7 3392.66 490.247 12 6 7 2796.04 476.297 12 6 7 2594.23 427.033 12 6 7 3250.82 496.054 -12 -6 -7 3498.35 519.447 -12 -6 -7 2398.14 404.524 12 6 8 156.035 189.298 -12 -6 -8-37.9717 174.905 12 6 8 178.779 156.541 12 6 8 275.808 219.442 12 6 8 632.667 262.348 12 6 8 202.800 174.205 -12 -6 -8 224.503 130.140 -12 -6 -8 150.163 185.282 -12 -6 -9 403.723 265.208 12 6 9 128.692 209.190 -12 -6 -9-45.6498 157.387 12 6 9-53.0845 171.966 -12 -6 -9 376.128 264.390 -12 -6 -10-62.2519 149.569 12 6 10 170.319 202.738 -12 -6 -10 42.7232 194.420 12 7 -5 37966.2 1798.02 12 7 -4 14385.7 1143.00 12 7 -4 13198.7 1024.32 -12 -7 4 12587.3 1052.53 12 7 -4 13194.9 1106.29 12 7 -4 14681.7 1163.26 12 7 -4 11760.9 1046.96 12 7 -4 11912.1 1039.06 -12 -7 4 11271.8 1007.49 12 7 -4 13736.3 1132.43 12 7 -3 802.380 321.219 -12 -7 3 262.991 200.110 12 7 -3 212.052 213.789 12 7 -3 369.431 234.464 12 7 -3 442.980 266.707 12 7 -3 583.345 311.022 -12 -7 3 206.044 165.281 12 7 -3 823.166 324.275 12 7 -3 830.468 335.445 -12 -7 2 4759.50 616.043 12 7 -2 4626.04 623.607 12 7 -2 4046.28 600.870 12 7 -2 3876.88 557.434 12 7 -2 3353.70 540.706 -12 -7 2 4695.39 628.481 12 7 -2 3531.48 551.803 12 7 -2 4365.27 610.995 12 7 -2 4553.00 633.924 12 7 -1 81.7460 187.223 12 7 -1-89.5739 157.641 12 7 -1 72.8055 182.900 12 7 -1-562.937 248.199 -12 -7 1 92.2741 176.614 12 7 -1 214.829 196.241 12 7 -1 182.631 170.139 -12 -7 1 133.199 170.867 12 7 0 2717.76 469.900 12 7 0 2256.23 432.174 12 7 0 2960.76 475.355 12 7 0 1536.97 354.922 -12 -7 0 2419.32 446.444 12 7 0 1936.16 418.936 12 7 0 2154.93 426.084 -12 -7 0 2244.93 422.243 12 7 1 86.7028 154.093 12 7 1 564.496 241.655 12 7 1 464.711 248.932 12 7 1 266.322 157.603 -12 -7 -1 207.820 230.941 12 7 1 235.014 213.168 -12 -7 -1 55.2139 156.062 12 7 1 461.418 219.660 12 7 2 2517.32 444.639 12 7 2 2741.79 457.693 12 7 2 2052.29 410.603 -12 -7 -2 1796.40 366.713 12 7 2 1914.38 406.585 12 7 2 1869.44 392.791 -12 -7 -2 1990.81 383.117 12 7 2 1286.23 329.808 12 7 3 731.178 277.271 12 7 3 419.867 208.850 12 7 3 687.563 282.815 -12 -7 -3 223.148 187.560 -12 -7 -3 276.345 168.536 12 7 3 503.226 219.666 12 7 3 308.393 195.958 12 7 3 84.6381 160.020 12 7 4 4069.06 534.558 -12 -7 -4 4102.88 539.766 12 7 4 4412.92 546.933 12 7 4 4165.72 577.038 -12 -7 -4 4581.30 608.611 12 7 4 3341.07 484.298 12 7 4 4018.38 531.464 12 7 4 3876.26 541.027 12 7 5 742.020 259.953 -12 -7 -5 1232.44 325.778 12 7 5 460.770 217.430 12 7 5 752.165 295.872 12 7 5 797.919 264.255 12 7 5 449.558 203.671 12 7 5 734.309 267.963 -12 -7 -5 384.113 225.530 12 7 6 860.682 255.181 -12 -7 -6 1292.51 330.762 12 7 6 555.812 210.170 12 7 6 957.418 314.406 12 7 6 989.243 269.550 12 7 6 653.807 257.203 12 7 6 1049.56 285.694 -12 -7 -6 609.871 231.867 12 7 7 600.045 241.456 -12 -7 -7 320.616 223.863 12 7 7 42.5957 135.985 12 7 7 551.651 268.159 12 7 7 175.412 156.396 12 7 7 48.7418 153.026 12 7 7 216.295 170.574 -12 -7 -7-98.7184 224.746 -12 -7 -7-29.1996 148.660 -12 -7 -8 2235.58 461.364 12 7 8 1916.41 416.973 12 7 8 2229.61 421.997 -12 -7 -8 2021.34 412.522 -12 -7 -8 2479.10 439.514 12 7 9 8452.63 878.512 12 7 9 8604.70 796.411 -12 -7 -9 7966.99 828.804 -12 -7 -9 8410.44 864.212 -12 -7 -9 7672.40 758.551 -12 -7 -10 513.944 198.508 12 7 10 304.506 190.350 -12 -7 -11 204.376 202.468 12 8 -4 1315.73 379.745 12 8 -4 1890.91 418.751 12 8 -4 1273.82 363.201 12 8 -4 1470.16 393.991 -12 -8 4 1259.27 365.939 12 8 -4 1496.66 407.803 -12 -8 3 92.4278 197.711 12 8 -3 207.539 243.025 12 8 -3-170.411 212.448 12 8 -3 148.908 178.820 12 8 -3 153.947 214.530 -12 -8 3 107.360 200.642 12 8 -3 144.856 159.761 12 8 -3-62.1426 142.764 12 8 -3 391.687 237.297 12 8 -2 20.1400 176.258 12 8 -2 139.767 193.775 12 8 -2 599.647 274.974 12 8 -2 489.451 259.096 -12 -8 2 590.238 269.035 12 8 -2 516.080 290.048 12 8 -2 415.861 258.019 -12 -8 2 431.672 265.419 12 8 -2 136.056 177.164 12 8 -1-290.295 264.576 12 8 -1 98.0300 211.807 12 8 -1-47.9522 166.362 12 8 -1 44.7113 194.053 -12 -8 1 167.045 220.333 12 8 -1-0.32625 208.171 12 8 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167.661 13 6 2 167.441 224.043 -13 -6 -2-139.262 166.794 13 6 2-14.6757 151.231 13 6 2 253.490 212.642 13 6 3 735.575 277.547 13 6 3 805.175 292.602 13 6 3 250.374 231.964 -13 -6 -3 395.223 209.627 -13 -6 -3 512.701 275.524 13 6 3 664.906 278.315 13 6 3 337.554 264.900 13 6 3 763.327 259.396 13 6 4-31.4593 166.180 -13 -6 -4 107.096 152.038 13 6 4 277.275 253.137 13 6 4-18.1532 192.325 -13 -6 -4 385.067 233.826 13 6 4-66.6289 199.631 13 6 4 47.3609 189.653 13 6 4-3.87986 168.997 13 6 5 420.056 245.662 13 6 5 83.2705 174.363 -13 -6 -5 282.842 182.200 13 6 5 160.025 224.255 13 6 5-103.125 178.808 13 6 5 157.311 168.290 13 6 5 754.481 310.626 -13 -6 -5-160.145 196.119 13 6 6 403.672 227.502 -13 -6 -6 1035.44 342.088 13 6 6 900.804 308.177 13 6 6 1063.89 342.928 13 6 6 561.354 254.066 13 6 6 680.779 275.587 13 6 6 542.600 250.988 -13 -6 -6 610.202 268.593 13 6 7 3952.15 576.824 13 6 7 3746.42 541.645 13 6 7 4126.63 569.266 13 6 7 3926.19 568.679 13 6 7 3107.31 531.274 -13 -6 -7 2956.06 469.277 13 6 8 12719.3 990.608 13 6 8 12293.0 974.533 13 6 8 12512.5 983.338 13 6 8 13134.3 1051.75 -13 -6 -8 10218.7 945.453 -13 -6 -8 11356.5 907.730 13 6 9 1360.48 350.299 -13 -6 -9 1381.90 390.243 13 7 -4 4292.14 631.610 13 7 -3 17245.1 1209.35 13 7 -2 151.172 212.972 13 7 -2 128.209 211.932 13 7 -2-121.126 196.928 13 7 -2 421.345 253.235 13 7 -2 593.482 295.650 13 7 -2 535.965 298.916 13 7 -1 454.998 322.909 13 7 -1 611.645 286.989 13 7 -1 671.089 263.167 13 7 -1 967.030 342.986 13 7 -1 233.287 247.405 -13 -7 1 1074.21 339.488 13 7 0 349.135 243.618 13 7 0-208.190 207.584 13 7 0 177.873 187.026 13 7 0 290.366 234.799 -13 -7 0-22.4990 143.174 13 7 0 122.174 252.282 -13 -7 0 165.993 180.638 13 7 0 96.0096 190.341 13 7 1 131.472 195.649 13 7 1 15.3872 176.405 13 7 1 309.719 230.438 13 7 1 111.029 177.082 -13 -7 -1 128.122 185.411 13 7 1 187.805 167.208 -13 -7 -1-1.64773 149.960 13 7 1 270.194 189.721 13 7 2 252.405 206.241 13 7 2 49.1800 195.678 13 7 2-85.7356 170.972 -13 -7 -2 169.466 136.764 13 7 2 8.45735 199.834 -13 -7 -2-96.3553 180.311 13 7 2-38.5914 222.529 13 7 2-23.3423 184.335 13 7 3-168.993 215.602 13 7 3 3.63403 173.694 -13 -7 -3-22.5088 151.564 13 7 3 91.1892 184.493 -13 -7 -3 390.608 284.583 13 7 3 191.947 166.755 13 7 3 35.6133 170.295 13 7 3 259.029 243.142 -13 -7 -4 230.326 219.812 13 7 4-115.509 181.782 13 7 4 32.9631 159.373 13 7 4 162.586 154.819 -13 -7 -4 176.648 183.420 13 7 4-107.858 164.723 13 7 4-131.671 148.261 13 7 4 196.262 180.508 13 7 5 2352.20 434.931 -13 -7 -5 2337.17 454.272 13 7 5 2156.45 430.036 13 7 5 2098.97 445.386 13 7 5 2860.47 470.554 13 7 5 2368.98 451.418 13 7 5 2626.02 488.120 -13 -7 -5 2664.91 462.009 13 7 6 240.943 182.811 -13 -7 -6 207.461 211.886 13 7 6 115.588 176.871 13 7 6 431.656 239.847 13 7 6 102.317 181.764 13 7 6-502.592 237.123 13 7 6 233.505 217.887 -13 -7 -6 325.865 195.686 13 7 7 858.991 317.860 -13 -7 -7 492.971 227.959 13 7 8 596.582 276.137 -13 -7 -8 539.938 230.647 -13 -7 -9 4474.47 597.286 13 7 9 5064.89 655.739 -13 -7 -9 3000.86 527.840 13 7 10 1721.69 390.688 13 8 -2 176.648 251.795 13 8 -2 381.246 268.058 13 8 -2 263.757 210.465 13 8 -2 478.953 271.876 13 8 -2 300.616 255.640 13 8 -2 788.051 352.420 13 8 -1 2838.58 536.241 13 8 -1 2196.41 470.501 13 8 -1 2920.83 516.883 13 8 -1 3202.40 554.017 13 8 -1 2346.39 475.311 -13 -8 1 3366.17 545.277 13 8 -1 2124.29 462.687 -13 -8 0 12840.1 1046.15 13 8 0 13282.0 1063.01 13 8 0 12285.7 1028.80 13 8 0 13984.1 1089.71 13 8 0 12886.4 1053.43 13 8 0 14982.6 1127.43 -13 -8 0 13787.6 1108.77 13 8 1 19703.0 1277.83 13 8 1 15192.5 1155.11 13 8 1 20154.9 1290.68 13 8 1 19318.2 1265.58 13 8 1 19675.9 1274.11 13 8 1 17919.5 1267.60 -13 -8 -1 20129.2 1328.35 -13 -8 -1 18933.2 1262.18 13 8 2 195.443 176.681 13 8 2 201.111 189.602 13 8 2 413.313 223.086 -13 -8 -2-52.3458 177.516 13 8 2-57.4117 184.096 -13 -8 -2 270.233 196.770 13 8 2 243.677 218.773 13 8 2 9.02619 160.915 13 8 3 675.582 254.857 -13 -8 -3 729.426 264.285 13 8 3 682.872 270.354 13 8 3 639.864 290.164 -13 -8 -3 214.463 138.936 13 8 3 879.361 279.794 13 8 3 632.128 248.538 13 8 3 1632.24 393.748 -13 -8 -4 4510.01 603.812 13 8 4 3119.83 484.527 13 8 4 3160.28 490.714 -13 -8 -4 2984.63 516.254 13 8 4 3614.46 576.730 13 8 4 2703.92 462.286 13 8 4 3712.54 525.794 13 8 4 4114.19 599.407 -13 -8 -5 7964.32 837.310 13 8 5 7794.10 834.173 13 8 5 7296.45 777.117 -13 -8 -5 7403.70 758.831 13 8 6 6058.61 719.630 -13 -8 -6 5237.92 643.485 13 8 7 9835.81 904.279 -13 -8 -7 10533.0 920.022 13 8 8 566.549 297.082 -13 -8 -8 612.645 287.127 -13 -8 -9 7361.93 786.112 13 8 9 6986.41 757.200 13 9 -2 2018.95 423.256 13 9 -2 2485.94 485.291 13 9 -2 2601.56 490.692 13 9 -2 2093.74 445.714 13 9 -2 1744.49 427.387 13 9 -1 2701.03 507.428 13 9 -1 1493.05 388.131 13 9 -1 1546.11 386.385 13 9 -1 1324.89 373.215 13 9 -1 2169.52 450.531 13 9 0 1663.45 405.731 13 9 0 1663.61 393.822 13 9 0 1779.92 415.803 13 9 0 1474.02 385.764 -13 -9 0 2317.54 462.144 13 9 0 1571.70 394.946 -13 -9 0 1878.64 407.196 13 9 0 1894.13 425.491 13 9 1 381.653 235.565 13 9 1 138.778 188.155 13 9 1 505.459 255.747 -13 -9 -1 624.283 276.841 13 9 1 1248.61 344.164 -13 -9 -1 1050.05 332.014 13 9 1 554.712 244.629 13 9 1 223.020 200.427 13 9 2 270.717 226.469 13 9 2 188.058 178.631 13 9 2 455.568 255.776 -13 -9 -2 883.228 326.384 -13 -9 -2 150.380 172.358 13 9 2 610.318 256.793 13 9 2 206.456 171.058 13 9 2 335.021 204.743 -13 -9 -3 261.081 237.389 -13 -9 -3-200.929 195.791 13 9 3 319.680 252.737 13 9 3-271.522 218.807 -13 -9 -4 31.7112 184.054 -13 -9 -4 77.9153 169.317 13 9 4 289.498 206.190 -13 -9 -5 1365.63 354.840 13 9 5 1357.73 339.359 -13 -9 -5 802.803 308.148 13 9 6 4535.10 614.433 -13 -9 -6 5978.37 711.101 13 9 7-34.1757 212.991 -13 -9 -7-46.5993 196.427 13 9 8 4261.59 594.636 13 10 -2 11063.2 983.163 13 10 -2 9715.28 929.270 13 10 -2 10040.7 949.848 13 10 -2 11281.6 1007.03 13 10 -2 10548.6 970.323 13 10 -1 900.443 309.078 13 10 -1 852.720 318.522 13 10 -1 331.369 216.471 13 10 -1 879.131 307.307 13 10 0 754.274 295.935 13 10 0 694.250 262.072 -13 -10 0 648.574 285.069 13 10 0 290.362 173.423 13 10 0 859.389 275.602 13 10 0 909.221 281.019 -13 -10 -1 353.655 234.059 -13 -10 -2 360.113 194.730 13 10 2 692.300 296.824 -13 -10 -3 1232.42 322.757 -13 -10 -3 627.883 248.378 13 10 3 829.926 289.078 -13 -10 -4 1149.65 333.349 13 10 4 1387.81 374.050 13 10 5 4538.04 623.426 13 10 6 14319.6 1090.38 13 10 7 9143.40 865.374 -13 -11 -1 2281.87 455.847 -13 -11 -2 2897.63 515.762 -13 -11 -3 83.8194 183.305 13 11 4-43.0813 205.143 13 11 5 2710.80 491.856 13 11 6 10447.3 920.176 14 3 2 1038.33 340.012 14 4 1 399.828 225.108 -14 -5 0 32.6574 161.740 -14 -5 -1 59.6843 150.929 -14 -5 -2 2108.42 427.352 -14 -6 -1-53.5219 146.950 -14 -6 -2 202.253 184.557 14 6 3-154.478 224.531 14 6 3-74.1181 184.061 -14 -6 -3-79.3838 153.845 14 6 3 175.958 232.909 14 6 3-46.0937 210.952 -14 -6 -4-33.8279 139.009 14 6 4 78.2327 166.405 14 6 4-54.1640 169.204 14 6 4 45.6015 220.175 14 6 4 132.946 180.403 14 6 5 442.296 234.775 14 6 5 1374.58 367.918 14 6 5 1144.00 354.052 -14 -6 -5 1085.56 304.150 14 6 6 9526.41 918.050 14 6 6 9093.46 897.604 14 6 6 8168.34 851.086 14 6 6 8923.66 891.878 14 6 7 1469.34 389.548 14 6 7 2089.81 455.263 14 6 7 909.605 335.854 14 6 7 1754.70 421.083 14 7 2 1916.74 437.157 14 7 2 1481.13 394.529 14 7 2 1216.83 375.655 -14 -7 -2 1599.38 399.680 14 7 2 958.948 342.459 14 7 3 3100.19 537.293 -14 -7 -3 3023.54 512.649 14 7 3 2873.73 540.576 14 7 3 3205.32 555.205 14 7 3 2969.49 516.687 -14 -7 -4 4978.32 634.386 14 7 4 5879.28 713.964 14 7 4 5500.07 696.275 14 7 4 6290.48 734.451 14 7 4 4798.59 653.826 14 7 5 127.490 172.487 14 7 5-93.3223 172.803 14 7 5 219.800 216.365 14 7 5 150.960 188.538 -14 -7 -5-126.516 199.735 -14 -7 -6 1199.54 332.634 -14 -7 -7 3167.16 508.161 14 8 1 369.816 275.452 14 8 1 171.401 218.311 14 8 1 198.801 203.211 14 8 2 850.865 334.604 14 8 2 565.633 275.737 14 8 2 370.963 215.746 14 8 2 409.420 210.300 14 8 3 29.9119 184.192 14 8 3 140.952 166.846 14 8 3 100.552 191.096 14 8 3 286.709 210.410 14 8 4 7503.23 793.878 14 8 4 7516.73 798.314 14 8 4 7256.62 779.809 14 8 4 8737.33 858.006 14 9 1 1842.59 441.420 14 9 1 1204.85 372.977 14 9 1 1128.45 326.290 14 9 1 1467.19 373.923 0 0 0 0.00 0.00 TITL elg_rg1 in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 9.991585 11.780518 11.977565 88.8085 79.1591 67.2452 ZERR 2.00 0.000222 0.000266 0.000269 0.0018 0.0019 0.0021 LATT 1 SFAC C H N O S UNIT 44.00 38.00 10.00 6.00 6.00 TREF HKLF 4 END ; _shelx_hkl_checksum 8920 _shelx_res_file ; TITL elg_rg1 in P-1 shelx.res created by SHELXL-2017/1 at 15:53:56 on 20-Oct-2017 CELL 0.71073 9.991585 11.780518 11.977565 88.8085 79.1591 67.2452 ZERR 2.00 0.0005 0.0006 0.0006 0.004 0.004 0.005 LATT 1 SFAC C H N O S UNIT 48 48 12 8 6 TEMP -173 SIZE 0.5 0.4 0.2 FMAP 2 PLAN 10 L.S. 4 OMIT 1 0 0 OMIT 2 2 6 ACTA 61 CONF BOND $H EQIV $1 -x, -y+1, -z+1 HTAB N1 O99_$1 HTAB N4 O99 HTAB N4 N3 WGHT 0.033700 0.772000 FVAR 5.04615 S1 5 0.209170 1.054194 0.443836 11.00000 0.01528 0.01090 = 0.01511 0.00176 -0.00348 -0.00706 C2 1 0.174236 0.919061 0.433672 11.00000 0.01038 0.00971 = 0.01453 0.00016 -0.00077 -0.00424 N3 3 0.138924 0.903164 0.336459 11.00000 0.01470 0.01211 = 0.01262 0.00153 -0.00218 -0.00603 C3A 1 0.139775 0.995488 0.263193 11.00000 0.01142 0.01212 = 0.01374 0.00130 -0.00043 -0.00377 C4 1 0.109332 1.001179 0.153521 11.00000 0.01730 0.01676 = 0.01557 0.00159 -0.00319 -0.00689 AFIX 43 H4 2 0.086143 0.938809 0.122941 11.00000 -1.20000 AFIX 0 C5 1 0.113823 1.100065 0.090521 11.00000 0.01842 0.01996 = 0.01485 0.00459 -0.00295 -0.00588 AFIX 43 H5 2 0.094063 1.105310 0.015622 11.00000 -1.20000 AFIX 0 C6 1 0.147191 1.192554 0.135969 11.00000 0.01880 0.01565 = 0.01951 0.00595 -0.00200 -0.00619 AFIX 43 H6 2 0.148137 1.260042 0.091474 11.00000 -1.20000 AFIX 0 C7 1 0.178851 1.187840 0.244357 11.00000 0.01740 0.01298 = 0.01981 0.00381 -0.00214 -0.00670 AFIX 43 H7 2 0.201612 1.250566 0.274740 11.00000 -1.20000 AFIX 0 C7A 1 0.175905 1.086922 0.307149 11.00000 0.01244 0.01221 = 0.01430 0.00198 -0.00130 -0.00420 C8 1 0.184555 0.829471 0.522331 11.00000 0.01144 0.00921 = 0.01301 -0.00032 -0.00158 -0.00412 C9 1 0.216415 0.841032 0.630372 11.00000 0.01076 0.01077 = 0.01387 -0.00148 -0.00172 -0.00408 C10 1 0.221125 0.754200 0.711496 11.00000 0.01400 0.01274 = 0.01231 -0.00082 -0.00318 -0.00485 C11 1 0.192962 0.646623 0.691514 11.00000 0.01334 0.01257 = 0.01078 -0.00052 -0.00231 -0.00388 C12 1 0.161052 0.720348 0.498218 11.00000 0.01149 0.01047 = 0.01131 0.00035 -0.00072 -0.00445 C13 1 0.251678 0.766813 0.821426 11.00000 0.01779 0.01395 = 0.01724 0.00014 -0.00532 -0.00600 C14 1 0.447323 0.904519 0.643365 11.00000 0.01491 0.02763 = 0.06850 -0.01434 -0.00162 -0.00886 AFIX 137 H14A 2 0.482909 0.832100 0.688175 11.00000 -1.50000 H14B 2 0.484276 0.965711 0.663453 11.00000 -1.50000 H14C 2 0.483227 0.879848 0.562098 11.00000 -1.50000 AFIX 0 S2 5 0.285230 0.399577 0.511300 11.00000 0.01854 0.00982 = 0.01155 -0.00011 -0.00151 -0.00509 S3 5 0.248666 0.970278 0.673353 11.00000 0.01584 0.01206 = 0.01707 -0.00170 -0.00418 -0.00662 O1 4 0.185560 0.569478 0.759420 11.00000 0.02336 0.01400 = 0.01261 0.00244 -0.00405 -0.00763 O2 4 0.398142 0.430530 0.441715 11.00000 0.02110 0.01792 = 0.01635 0.00155 0.00334 -0.00607 O3 4 0.220147 0.326171 0.466161 11.00000 0.03152 0.01208 = 0.01806 -0.00052 -0.00886 -0.00876 N1 3 0.141416 0.532460 0.552085 11.00000 0.01551 0.00919 = 0.01307 0.00007 -0.00176 -0.00668 H01 2 0.068583 0.523620 0.601808 11.00000 0.02372 N2 3 0.172430 0.633621 0.579646 11.00000 0.01531 0.00900 = 0.01084 0.00004 -0.00276 -0.00629 N4 3 0.130136 0.696065 0.401966 11.00000 0.02373 0.01272 = 0.01287 0.00249 -0.00624 -0.01074 H02 2 0.115731 0.631839 0.391361 11.00000 0.03063 H03 2 0.118203 0.753605 0.354495 11.00000 0.02992 N5 3 0.277639 0.771402 0.910365 11.00000 0.03173 0.02521 = 0.02121 0.00089 -0.01212 -0.01167 C15 1 0.350934 0.326926 0.631250 11.00000 0.01676 0.00997 = 0.01395 0.00019 -0.00174 -0.00380 C16 1 0.278380 0.257804 0.691692 11.00000 0.01901 0.01371 = 0.01770 0.00189 -0.00455 -0.00795 AFIX 43 H16 2 0.196647 0.250018 0.667958 11.00000 -1.20000 AFIX 0 C17 1 0.327768 0.200656 0.787078 11.00000 0.02104 0.01394 = 0.01716 0.00250 -0.00297 -0.00727 AFIX 43 H17 2 0.278268 0.154275 0.829314 11.00000 -1.20000 AFIX 0 C18 1 0.448937 0.210059 0.822158 11.00000 0.01712 0.01474 = 0.01524 -0.00048 -0.00256 -0.00134 C19 1 0.518253 0.280514 0.760175 11.00000 0.01299 0.01938 = 0.02077 -0.00093 -0.00295 -0.00402 AFIX 43 H19 2 0.600293 0.288172 0.783499 11.00000 -1.20000 AFIX 0 C20 1 0.469970 0.339743 0.665073 11.00000 0.01449 0.01506 = 0.01904 -0.00033 0.00006 -0.00535 AFIX 43 H20 2 0.517566 0.388092 0.623997 11.00000 -1.20000 AFIX 0 C21 1 0.503851 0.143283 0.923181 11.00000 0.02141 0.02843 = 0.01977 0.00647 -0.00631 -0.00412 AFIX 137 H21A 2 0.419338 0.152364 0.984240 11.00000 -1.50000 H21B 2 0.567230 0.178318 0.950152 11.00000 -1.50000 H21C 2 0.560779 0.055639 0.901004 11.00000 -1.50000 AFIX 0 C97 1 0.208346 0.510051 -0.003309 11.00000 0.04166 0.03614 = 0.01299 0.00318 -0.00270 -0.01632 AFIX 137 H97A 2 0.105803 0.547512 -0.014305 11.00000 -1.50000 H97B 2 0.258431 0.429728 -0.045575 11.00000 -1.50000 H97C 2 0.259893 0.563981 -0.031259 11.00000 -1.50000 AFIX 0 C98 1 0.352996 0.448923 0.151002 11.00000 0.02325 0.05610 = 0.02469 -0.00007 -0.00179 -0.01362 AFIX 137 H98A 2 0.339323 0.441322 0.233601 11.00000 -1.50000 H98B 2 0.400502 0.507200 0.129860 11.00000 -1.50000 H98C 2 0.415656 0.368141 0.112343 11.00000 -1.50000 AFIX 0 C99 1 0.086121 0.516476 0.193000 11.00000 0.02282 0.01815 = 0.01638 0.00056 -0.00447 -0.00941 AFIX 43 H99 2 -0.003677 0.541604 0.165524 11.00000 -1.20000 AFIX 0 N99 3 0.209696 0.493632 0.117146 11.00000 0.02384 0.02290 = 0.01259 0.00111 -0.00209 -0.00983 O99 4 0.078622 0.507633 0.296652 11.00000 0.02480 0.02278 = 0.01274 -0.00037 -0.00161 -0.01526 HKLF 4 REM elg_rg1 in P-1 REM R1 = 0.0330 for 6682 Fo > 4sig(Fo) and 0.0401 for all 7630 data REM 350 parameters refined using 0 restraints END WGHT 0.0336 0.7744 REM Highest difference peak 0.608, deepest hole -0.359, 1-sigma level 0.059 Q1 1 0.4410 0.8912 0.7134 11.00000 0.05 0.61 Q2 1 0.3102 0.2927 0.6635 11.00000 0.05 0.42 Q3 1 0.1691 0.7808 0.5148 11.00000 0.05 0.41 Q4 1 0.1729 1.1372 0.2750 11.00000 0.05 0.40 Q5 1 0.3788 0.2129 0.8062 11.00000 0.05 0.40 Q6 1 0.2153 0.6997 0.6974 11.00000 0.05 0.40 Q7 1 0.2082 0.4786 0.5343 11.00000 0.05 0.38 Q8 1 0.4012 0.3378 0.6509 11.00000 0.05 0.37 Q9 1 0.1371 1.0009 0.2006 11.00000 0.05 0.37 Q10 1 0.1343 1.1403 0.1176 11.00000 0.05 0.37 ; _shelx_res_checksum 85770 data_global _journal_date_recd_electronic 2017-10-25 _journal_date_accepted 2017-10-30 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2017 _journal_volume 73 _journal_issue 12 _journal_page_first 1820 _journal_page_last 1822 _journal_paper_category GO _journal_paper_doi 10.1107/S2056989017015778 _journal_coeditor_code HG5500 _publ_contact_author_name ; Peter G. Jones ; _publ_contact_author_address ; Institut f\"ur Anorganische und Analytische Chemie Technische Universit\"at Braunschweig Hagenring 30 D-38106 Braunschweig Germany ; _publ_contact_author_email 'p.jones@tu-bs.de' _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_section_title ;\ Crystal structure of N-[6-amino-5-(benzo[d]thiazol-2-yl)-3-cyano-4-methylsulfanyl-2-\ oxo-1,2-dihydropyridin-1-yl]-4-methylbenzenesulfonamide dimethylformamide monosolvate ; _publ_section_title_footnote . loop_ _publ_author_name _publ_author_address 'Azzam, Rasha A.' ; Chemistry Department Faculty of Science Helwan University Cairo Egypt ; 'Elgemeie, Galal H.' ; Chemistry Department Faculty of Science Helwan University Cairo Egypt ; 'Elsayed, Rasha E.' ; Chemistry Department Faculty of Science Helwan University Cairo Egypt ; 'Jones, Peter G.' ; Institut f\"ur Anorganische und Analytische Chemie Technische Universit\"at Braunschweig Hagenring 30 D-38106 Braunschweig Germany ; _publ_section_synopsis ; In the title compound, the toluenesulfonamide ring and the combined ring system involving the pyridone and benzothiazole rings subtend an interplanar angle of 39.86(4)\%. The pyridone and benzothiazyl rings are linked by an intramolecular N---H~amine~...N~thiazole~ hydrogen bond. The molecules are linked by hydrogen bonds and an S...O contact to form layers parallel to the bc plane. ;