data_250k_smz-f1_a _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic ' 4-amino-N-(4-methylpyrimidin-2-yl) ' _chemical_name_common ' Sulfamerazine ' _chemical_melting_point ? _chemical_formula_moiety 'C11 H12 N4 O2 S' _chemical_formula_sum 'C11 H12 N4 O2 S' _chemical_formula_weight 264.31 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' _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_H-M_alt 'P n a 21' _space_group_name_Hall 'P 2c -2n' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 14.48840(10) _cell_length_b 8.20480(10) _cell_length_c 21.9167(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2605.33(5) _cell_formula_units_Z 8 _cell_measurement_temperature 250 _cell_measurement_reflns_used 10594 _cell_measurement_theta_min 1.7990 _cell_measurement_theta_max 29.4850 _exptl_crystal_description Parallelepiped _exptl_crystal_colour Colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.348 _exptl_crystal_F_000 1104 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_absorpt_coefficient_mu 0.249 _shelx_estimated_absorpt_T_min 0.886 _shelx_estimated_absorpt_T_max 0.952 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.94839 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 250 _diffrn_radiation_wavelength 0.68890 _diffrn_radiation_type 'Synchrotron' _diffrn_radiation_source 'Diamond Light Source Beamline I19' _diffrn_radiation_monochromator 'double crystal Silicon 111' _diffrn_measurement_specimen_support 'MiTeGen loop' _diffrn_measurement_device 'CrystalLogic Kappa (3 circle)' _diffrn_measurement_device_type 'Rigaku Saturn724+ (2x2 bin mode)' _diffrn_measurement_method ; omega rotation with 1 degree frames ; _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 23569 _diffrn_reflns_av_unetI/netI 0.0436 _diffrn_reflns_av_R_equivalents 0.0455 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.569 _diffrn_reflns_theta_max 29.476 _diffrn_reflns_theta_full 24.415 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.969 _diffrn_reflns_point_group_measured_fraction_full 0.988 _reflns_number_total 7710 _reflns_number_gt 5980 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.896 _reflns_Friedel_fraction_max 0.938 _reflns_Friedel_fraction_full 0.977 _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 ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_structure_solution 'SHELXT' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics 'OSCAIL' _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^)+(0.0541P)^2^+0.3587P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 2196 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.09(5) _chemical_absolute_configuration ad _refine_ls_number_reflns 7710 _refine_ls_number_parameters 344 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0660 _refine_ls_R_factor_gt 0.0477 _refine_ls_wR_factor_ref 0.1247 _refine_ls_wR_factor_gt 0.1115 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.109 _refine_ls_shift/su_mean 0.003 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 S1 S 0.64620(5) 0.49548(9) 0.34429(5) 0.03357(19) Uani 1 1 d . . . . . S2 S 0.57780(6) 0.49558(9) 0.65262(5) 0.03307(19) Uani 1 1 d . . . . . O1 O 0.68957(18) 0.3713(3) 0.30874(13) 0.0448(6) Uani 1 1 d . . . . . O2 O 0.54917(17) 0.5223(3) 0.33780(14) 0.0437(6) Uani 1 1 d . . . . . O3 O 0.67519(17) 0.4682(3) 0.65904(14) 0.0422(6) Uani 1 1 d . . . . . O4 O 0.53553(18) 0.6230(3) 0.68725(13) 0.0428(6) Uani 1 1 d . . . . . N1 N 0.8427(3) 1.1162(4) 0.31227(19) 0.0505(9) Uani 1 1 d . . . . . N2 N 0.6553(2) 0.4493(4) 0.41720(16) 0.0381(7) Uani 1 1 d . . . . . N3 N 0.8146(2) 0.4094(4) 0.41744(15) 0.0383(7) Uani 1 1 d . . . . . N4 N 0.7283(2) 0.4296(5) 0.50951(16) 0.0539(9) Uani 1 1 d . . . . . N5 N 0.3804(3) -0.1204(4) 0.6955(2) 0.0646(11) Uani 1 1 d . . . . . H5A H 0.3238 -0.1191 0.7074 0.084 Uiso 1 1 calc R U . . . H5B H 0.4079 -0.2118 0.6893 0.084 Uiso 1 1 calc R U . . . N6 N 0.5683(2) 0.5379(4) 0.57936(16) 0.0410(7) Uani 1 1 d . . . . . N7 N 0.4097(2) 0.5854(4) 0.57984(16) 0.0417(7) Uani 1 1 d . . . . . N8 N 0.4965(2) 0.5661(5) 0.48751(17) 0.0528(9) Uani 1 1 d . . . . . C1 C 0.7050(2) 0.6777(4) 0.33424(18) 0.0307(7) Uani 1 1 d . . . . . C2 C 0.7948(2) 0.6798(4) 0.31058(17) 0.0326(7) Uani 1 1 d . . . . . H2 H 0.8236 0.5827 0.2997 0.042 Uiso 1 1 calc R U . . . C3 C 0.8402(2) 0.8252(4) 0.30345(18) 0.0335(7) Uani 1 1 d . . . . . H3 H 0.9002 0.8258 0.2883 0.044 Uiso 1 1 calc R U . . . C4 C 0.7974(2) 0.9729(4) 0.31871(17) 0.0352(7) Uani 1 1 d . . . . . C5 C 0.7070(2) 0.9693(4) 0.3427(2) 0.0376(8) Uani 1 1 d . . . . . H5 H 0.6780 1.0661 0.3538 0.049 Uiso 1 1 calc R U . . . C6 C 0.6617(2) 0.8233(4) 0.34980(19) 0.0381(8) Uani 1 1 d . . . . . H6 H 0.6018 0.8219 0.3651 0.050 Uiso 1 1 calc R U . . . C7 C 0.7372(2) 0.4285(4) 0.44914(17) 0.0370(8) Uani 1 1 d . . . . . C8 C 0.8062(3) 0.4036(8) 0.5404(3) 0.0755(16) Uani 1 1 d . . . . . H8 H 0.8037 0.3997 0.5828 0.098 Uiso 1 1 calc R U . . . C9 C 0.8895(3) 0.3824(7) 0.5123(2) 0.0681(14) Uani 1 1 d . . . . . H9 H 0.9429 0.3644 0.5349 0.089 Uiso 1 1 calc R U . . . C10 C 0.8920(3) 0.3885(5) 0.4499(2) 0.0485(10) Uani 1 1 d . . . . . C11 C 0.9793(3) 0.3700(7) 0.4144(2) 0.0644(13) Uani 1 1 d . . . . . H11A H 0.9859 0.2587 0.4016 0.084 Uiso 1 1 calc R U . . . H11B H 1.0309 0.3998 0.4396 0.084 Uiso 1 1 calc R U . . . H11C H 0.9774 0.4396 0.3792 0.084 Uiso 1 1 calc R U . . . C12 C 0.5191(2) 0.3152(4) 0.66571(16) 0.0319(7) Uani 1 1 d . . . . . C13 C 0.5635(2) 0.1682(4) 0.6556(2) 0.0438(9) Uani 1 1 d . . . . . H13 H 0.6243 0.1673 0.6419 0.057 Uiso 1 1 calc R U . . . C14 C 0.5180(3) 0.0233(4) 0.6657(2) 0.0492(11) Uani 1 1 d . . . . . H14 H 0.5483 -0.0749 0.6588 0.064 Uiso 1 1 calc R U . . . C15 C 0.4266(3) 0.0230(4) 0.68638(19) 0.0416(9) Uani 1 1 d . . . . . C16 C 0.3823(2) 0.1719(4) 0.69631(18) 0.0371(8) Uani 1 1 d . . . . . H16 H 0.3215 0.1733 0.7098 0.048 Uiso 1 1 calc R U . . . C17 C 0.4283(2) 0.3170(4) 0.68620(18) 0.0338(8) Uani 1 1 d . . . . . H17 H 0.3985 0.4157 0.6931 0.044 Uiso 1 1 calc R U . . . C18 C 0.4868(2) 0.5644(4) 0.54804(17) 0.0357(7) Uani 1 1 d . . . . . C19 C 0.4186(3) 0.5976(8) 0.4567(2) 0.0715(16) Uani 1 1 d . . . . . H19 H 0.4210 0.6009 0.4143 0.093 Uiso 1 1 calc R U . . . C20 C 0.3358(3) 0.6250(8) 0.4848(2) 0.0723(15) Uani 1 1 d . . . . . H20 H 0.2833 0.6498 0.4622 0.094 Uiso 1 1 calc R U . . . C21 C 0.3325(3) 0.6149(5) 0.5477(2) 0.0483(10) Uani 1 1 d . . . . . C22 C 0.2463(3) 0.6352(7) 0.5838(3) 0.0709(14) Uani 1 1 d . . . . . H22A H 0.2492 0.7353 0.6064 0.092 Uiso 1 1 calc R U . . . H22B H 0.2398 0.5454 0.6116 0.092 Uiso 1 1 calc R U . . . H22C H 0.1942 0.6380 0.5567 0.092 Uiso 1 1 calc R U . . . H1N1 H 0.893(3) 1.119(6) 0.291(2) 0.064(14) Uiso 1 1 d . . . . . H2N1 H 0.812(3) 1.197(5) 0.316(2) 0.052(13) Uiso 1 1 d . . . . . H1N2 H 0.616(3) 0.480(5) 0.439(2) 0.040(12) Uiso 1 1 d . . . . . H1N6 H 0.618(3) 0.507(5) 0.561(2) 0.055(14) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0313(4) 0.0358(4) 0.0336(5) 0.0028(4) -0.0016(4) -0.0022(3) S2 0.0300(4) 0.0363(4) 0.0329(5) 0.0035(3) -0.0009(4) -0.0023(3) O1 0.0516(15) 0.0371(12) 0.0456(16) -0.0061(11) 0.0025(13) -0.0016(11) O2 0.0317(12) 0.0540(14) 0.0453(17) 0.0073(13) -0.0068(13) -0.0044(10) O3 0.0312(12) 0.0541(14) 0.0414(16) 0.0075(13) -0.0055(12) -0.0033(10) O4 0.0474(15) 0.0354(12) 0.0455(16) -0.0030(11) -0.0014(12) -0.0025(10) N1 0.0451(18) 0.0380(16) 0.069(3) -0.0086(16) 0.0183(18) -0.0053(14) N2 0.0288(14) 0.0518(17) 0.0339(18) 0.0079(14) -0.0008(13) -0.0006(12) N3 0.0313(14) 0.0423(15) 0.0414(19) 0.0026(13) 0.0012(13) 0.0032(12) N4 0.0369(16) 0.085(3) 0.040(2) 0.0081(19) -0.0023(15) 0.0135(17) N5 0.054(2) 0.0378(16) 0.102(3) -0.0042(19) 0.021(2) -0.0104(14) N6 0.0285(14) 0.0587(19) 0.0359(19) 0.0125(15) 0.0032(13) 0.0031(13) N7 0.0343(15) 0.0479(17) 0.0429(19) 0.0038(14) 0.0018(13) 0.0042(12) N8 0.0381(16) 0.083(2) 0.037(2) 0.0063(18) -0.0037(15) 0.0132(17) C1 0.0293(15) 0.0346(14) 0.0283(18) 0.0020(13) -0.0002(13) 0.0019(11) C2 0.0314(15) 0.0358(15) 0.0306(18) -0.0003(13) 0.0008(14) 0.0036(12) C3 0.0300(16) 0.0419(18) 0.0287(19) -0.0019(14) 0.0041(14) 0.0008(13) C4 0.0359(17) 0.0370(16) 0.0327(19) -0.0024(13) 0.0019(14) -0.0017(12) C5 0.0372(17) 0.0353(15) 0.040(2) -0.0027(16) 0.0047(18) 0.0032(12) C6 0.0316(15) 0.0394(16) 0.043(2) -0.0014(16) 0.0097(16) 0.0019(12) C7 0.0330(17) 0.0401(17) 0.038(2) 0.0061(15) -0.0015(15) 0.0038(13) C8 0.048(3) 0.132(5) 0.046(3) 0.004(3) -0.007(2) 0.027(3) C9 0.038(2) 0.114(4) 0.053(3) 0.000(3) -0.013(2) 0.021(2) C10 0.0337(18) 0.052(2) 0.059(3) -0.001(2) -0.0001(18) 0.0089(16) C11 0.037(2) 0.082(3) 0.075(3) -0.003(3) 0.006(2) 0.011(2) C12 0.0317(15) 0.0308(14) 0.0333(19) 0.0004(12) 0.0017(14) 0.0005(11) C13 0.0330(17) 0.0381(17) 0.060(3) 0.0007(18) 0.0099(19) 0.0043(12) C14 0.0416(19) 0.0338(17) 0.072(3) -0.0014(17) 0.008(2) 0.0057(14) C15 0.043(2) 0.0365(16) 0.045(2) -0.0006(15) 0.0016(17) -0.0034(13) C16 0.0325(16) 0.0391(16) 0.040(2) -0.0048(15) 0.0050(15) -0.0036(13) C17 0.0321(16) 0.0338(15) 0.036(2) -0.0030(14) 0.0031(15) 0.0030(12) C18 0.0295(15) 0.0414(17) 0.036(2) 0.0062(15) 0.0007(14) 0.0020(13) C19 0.050(3) 0.128(5) 0.037(3) 0.005(3) -0.007(2) 0.025(3) C20 0.043(2) 0.116(4) 0.058(3) -0.007(3) -0.015(2) 0.029(2) C21 0.0349(18) 0.057(2) 0.053(3) -0.0010(19) -0.0038(18) 0.0098(16) C22 0.036(2) 0.090(3) 0.086(4) -0.007(3) 0.007(2) 0.012(2) _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 S1 O1 1.428(3) . ? S1 O2 1.430(2) . ? S1 N2 1.648(4) . ? S1 C1 1.734(3) . ? S2 O4 1.430(3) . ? S2 O3 1.436(2) . ? S2 N6 1.649(4) . ? S2 C12 1.731(3) . ? N1 C4 1.354(5) . ? N1 H1N1 0.87(5) . ? N1 H2N1 0.81(4) . ? N2 C7 1.388(4) . ? N2 H1N2 0.79(5) . ? N3 C7 1.328(4) . ? N3 C10 1.339(5) . ? N4 C7 1.329(5) . ? N4 C8 1.333(6) . ? N5 C15 1.368(5) . ? N5 H5A 0.8600 . ? N5 H5B 0.8600 . ? N6 C18 1.383(4) . ? N6 H1N6 0.87(5) . ? N7 C18 1.328(4) . ? N7 C21 1.344(5) . ? N8 C18 1.334(5) . ? N8 C19 1.340(5) . ? C1 C6 1.392(5) . ? C1 C2 1.402(4) . ? C2 C3 1.371(5) . ? C2 H2 0.9300 . ? C3 C4 1.402(5) . ? C3 H3 0.9300 . ? C4 C5 1.411(5) . ? C5 C6 1.375(5) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C8 C9 1.366(6) . ? C8 H8 0.9300 . ? C9 C10 1.369(7) . ? C9 H9 0.9300 . ? C10 C11 1.494(6) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 C13 1.385(4) . ? C12 C17 1.390(4) . ? C13 C14 1.377(5) . ? C13 H13 0.9300 . ? C14 C15 1.400(5) . ? C14 H14 0.9300 . ? C15 C16 1.397(5) . ? C16 C17 1.382(5) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C19 C20 1.367(7) . ? C19 H19 0.9300 . ? C20 C21 1.382(7) . ? C20 H20 0.9300 . ? C21 C22 1.488(6) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 S1 O2 119.20(17) . . ? O1 S1 N2 109.24(18) . . ? O2 S1 N2 102.16(17) . . ? O1 S1 C1 109.26(17) . . ? O2 S1 C1 109.72(15) . . ? N2 S1 C1 106.38(18) . . ? O4 S2 O3 118.92(17) . . ? O4 S2 N6 109.09(17) . . ? O3 S2 N6 102.18(17) . . ? O4 S2 C12 109.06(17) . . ? O3 S2 C12 109.44(15) . . ? N6 S2 C12 107.48(18) . . ? C4 N1 H1N1 119(3) . . ? C4 N1 H2N1 116(3) . . ? H1N1 N1 H2N1 120(4) . . ? C7 N2 S1 125.9(3) . . ? C7 N2 H1N2 111(3) . . ? S1 N2 H1N2 117(3) . . ? C7 N3 C10 116.3(3) . . ? C7 N4 C8 115.0(4) . . ? C15 N5 H5A 120.0 . . ? C15 N5 H5B 120.0 . . ? H5A N5 H5B 120.0 . . ? C18 N6 S2 126.0(3) . . ? C18 N6 H1N6 122(3) . . ? S2 N6 H1N6 109(3) . . ? C18 N7 C21 116.6(3) . . ? C18 N8 C19 114.5(4) . . ? C6 C1 C2 119.9(3) . . ? C6 C1 S1 119.2(2) . . ? C2 C1 S1 120.9(2) . . ? C3 C2 C1 119.9(3) . . ? C3 C2 H2 120.1 . . ? C1 C2 H2 120.1 . . ? C2 C3 C4 120.8(3) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? N1 C4 C3 120.8(3) . . ? N1 C4 C5 120.4(3) . . ? C3 C4 C5 118.8(3) . . ? C6 C5 C4 120.2(3) . . ? C6 C5 H5 119.9 . . ? C4 C5 H5 119.9 . . ? C5 C6 C1 120.3(3) . . ? C5 C6 H6 119.8 . . ? C1 C6 H6 119.8 . . ? N4 C7 N3 127.1(3) . . ? N4 C7 N2 114.7(3) . . ? N3 C7 N2 118.2(3) . . ? N4 C8 C9 122.6(5) . . ? N4 C8 H8 118.7 . . ? C9 C8 H8 118.7 . . ? C10 C9 C8 118.0(4) . . ? C10 C9 H9 121.0 . . ? C8 C9 H9 121.0 . . ? N3 C10 C9 120.9(4) . . ? N3 C10 C11 116.5(4) . . ? C9 C10 C11 122.6(4) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C13 C12 C17 120.1(3) . . ? C13 C12 S2 119.3(2) . . ? C17 C12 S2 120.6(2) . . ? C14 C13 C12 120.2(3) . . ? C14 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? C13 C14 C15 120.4(3) . . ? C13 C14 H14 119.8 . . ? C15 C14 H14 119.8 . . ? N5 C15 C16 120.2(4) . . ? N5 C15 C14 120.8(3) . . ? C16 C15 C14 118.9(3) . . ? C17 C16 C15 120.5(3) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C12 119.9(3) . . ? C16 C17 H17 120.1 . . ? C12 C17 H17 120.1 . . ? N7 C18 N8 127.5(3) . . ? N7 C18 N6 118.6(3) . . ? N8 C18 N6 113.9(3) . . ? N8 C19 C20 123.0(5) . . ? N8 C19 H19 118.5 . . ? C20 C19 H19 118.5 . . ? C19 C20 C21 118.0(4) . . ? C19 C20 H20 121.0 . . ? C21 C20 H20 121.0 . . ? N7 C21 C20 120.3(4) . . ? N7 C21 C22 116.1(4) . . ? C20 C21 C22 123.6(4) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? 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 O1 S1 N2 C7 60.1(4) . . . . ? O2 S1 N2 C7 -172.8(3) . . . . ? C1 S1 N2 C7 -57.8(4) . . . . ? O4 S2 N6 C18 -57.6(4) . . . . ? O3 S2 N6 C18 175.7(3) . . . . ? C12 S2 N6 C18 60.5(4) . . . . ? O1 S1 C1 C6 161.9(3) . . . . ? O2 S1 C1 C6 29.5(4) . . . . ? N2 S1 C1 C6 -80.3(3) . . . . ? O1 S1 C1 C2 -17.9(4) . . . . ? O2 S1 C1 C2 -150.3(3) . . . . ? N2 S1 C1 C2 100.0(3) . . . . ? C6 C1 C2 C3 0.7(5) . . . . ? S1 C1 C2 C3 -179.5(3) . . . . ? C1 C2 C3 C4 -0.9(5) . . . . ? C2 C3 C4 N1 179.3(4) . . . . ? C2 C3 C4 C5 1.2(6) . . . . ? N1 C4 C5 C6 -179.3(4) . . . . ? C3 C4 C5 C6 -1.2(6) . . . . ? C4 C5 C6 C1 0.9(6) . . . . ? C2 C1 C6 C5 -0.7(6) . . . . ? S1 C1 C6 C5 179.5(3) . . . . ? C8 N4 C7 N3 -2.2(7) . . . . ? C8 N4 C7 N2 177.6(4) . . . . ? C10 N3 C7 N4 0.3(6) . . . . ? C10 N3 C7 N2 -179.5(3) . . . . ? S1 N2 C7 N4 165.0(3) . . . . ? S1 N2 C7 N3 -15.2(5) . . . . ? C7 N4 C8 C9 2.0(8) . . . . ? N4 C8 C9 C10 0.0(9) . . . . ? C7 N3 C10 C9 1.9(6) . . . . ? C7 N3 C10 C11 -179.0(4) . . . . ? C8 C9 C10 N3 -2.1(8) . . . . ? C8 C9 C10 C11 178.9(5) . . . . ? O4 S2 C12 C13 -157.4(3) . . . . ? O3 S2 C12 C13 -25.8(4) . . . . ? N6 S2 C12 C13 84.5(3) . . . . ? O4 S2 C12 C17 22.6(4) . . . . ? O3 S2 C12 C17 154.2(3) . . . . ? N6 S2 C12 C17 -95.6(3) . . . . ? C17 C12 C13 C14 0.0(6) . . . . ? S2 C12 C13 C14 -180.0(4) . . . . ? C12 C13 C14 C15 -0.1(7) . . . . ? C13 C14 C15 N5 178.8(5) . . . . ? C13 C14 C15 C16 0.2(7) . . . . ? N5 C15 C16 C17 -178.9(4) . . . . ? C14 C15 C16 C17 -0.4(6) . . . . ? C15 C16 C17 C12 0.3(6) . . . . ? C13 C12 C17 C16 -0.2(6) . . . . ? S2 C12 C17 C16 179.9(3) . . . . ? C21 N7 C18 N8 -1.4(6) . . . . ? C21 N7 C18 N6 178.4(4) . . . . ? C19 N8 C18 N7 2.1(7) . . . . ? C19 N8 C18 N6 -177.7(4) . . . . ? S2 N6 C18 N7 12.1(5) . . . . ? S2 N6 C18 N8 -168.1(3) . . . . ? C18 N8 C19 C20 -0.3(8) . . . . ? N8 C19 C20 C21 -1.9(10) . . . . ? C18 N7 C21 C20 -1.1(6) . . . . ? C18 N7 C21 C22 178.9(4) . . . . ? C19 C20 C21 N7 2.7(8) . . . . ? C19 C20 C21 C22 -177.4(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N5 H5B O4 0.86 2.29 3.085(5) 153.1 1_545 N1 H1N1 O4 0.87(5) 2.50(5) 3.260(5) 147(4) 4_654 N1 H2N1 O1 0.81(4) 2.28(4) 3.050(5) 160(4) 1_565 N2 H1N2 N8 0.79(5) 2.15(5) 2.931(5) 172(5) . N6 H1N6 N4 0.87(5) 2.06(5) 2.917(5) 174(5) . _refine_diff_density_max 0.258 _refine_diff_density_min -0.304 _refine_diff_density_rms 0.046 _shelx_res_file ; 250k_smz-f1_a.res created by SHELXL-2014/7 TITL 250k_smz-f1_a.res in Pna2(1) REM Old TITL 007_250K_SulfamerazineF1_ in Pna2(1) REM SHELXT solution in Pna2(1) REM R1 0.104, Rweak 0.024, Alpha 0.002, Orientation as input REM Flack x = 0.118 ( 0.043 ) from Parsons' quotients REM Formula found by SHELXT: C26 N4 O4 S2 CELL 0.68890 14.4884 8.2048 21.9167 90.000 90.000 90.000 ZERR 8.000 0.0001 0.0001 0.0003 0.000 0.000 0.000 REM SG 33 4 4 Pna21 PGmm2 Orthorhombic LATT -1 REM SG ASUN 1 .5 .5 1. REM SG ORGN on 2(1) SYMM -X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,Z SYMM 0.5-X,0.5+Y,0.5+Z SFAC C H N O S UNIT 88.00 96.00 32.00 16.00 8.00 L.S. 10 SIZE 0.50 0.40 0.20 BOND $H FMAP 2 PLAN 20 ACTA CONF EQIV $1 x, y-1, z HTAB N5 O4_$1 EQIV $2 -x+3/2, y+1/2, z-1/2 HTAB N1 O4_$2 EQIV $3 x, y+1, z HTAB N1 O1_$3 HTAB N2 N8 HTAB N6 N4 LIST 4 WGHT 0.054100 0.358700 FVAR 0.40998 0.35344 S1 5 0.646204 0.495480 0.344286 11.00000 0.03130 0.03582 = 0.03358 0.00279 -0.00158 -0.00220 S2 5 0.577802 0.495578 0.652617 11.00000 0.02999 0.03632 = 0.03288 0.00351 -0.00090 -0.00229 O1 4 0.689566 0.371260 0.308740 11.00000 0.05158 0.03712 = 0.04560 -0.00613 0.00251 -0.00164 O2 4 0.549167 0.522265 0.337799 11.00000 0.03166 0.05400 = 0.04533 0.00729 -0.00681 -0.00437 O3 4 0.675195 0.468151 0.659037 11.00000 0.03121 0.05408 = 0.04140 0.00751 -0.00547 -0.00330 O4 4 0.535535 0.622980 0.687255 11.00000 0.04737 0.03542 = 0.04547 -0.00302 -0.00145 -0.00249 N1 3 0.842652 1.116192 0.312273 11.00000 0.04511 0.03803 = 0.06850 -0.00855 0.01827 -0.00534 N2 3 0.655333 0.449283 0.417202 11.00000 0.02880 0.05178 = 0.03386 0.00792 -0.00076 -0.00056 N3 3 0.814587 0.409428 0.417445 11.00000 0.03127 0.04231 = 0.04138 0.00256 0.00122 0.00323 N4 3 0.728317 0.429593 0.509510 11.00000 0.03685 0.08536 = 0.03955 0.00815 -0.00231 0.01348 N5 3 0.380388 -0.120397 0.695500 11.00000 0.05426 0.03777 = 0.10191 -0.00425 0.02098 -0.01043 AFIX 93 H5A 2 0.323826 -0.119070 0.707392 11.00000 -1.30000 H5B 2 0.407883 -0.211822 0.689343 11.00000 -1.30000 AFIX 0 N6 3 0.568258 0.537924 0.579359 11.00000 0.02847 0.05872 = 0.03595 0.01246 0.00324 0.00311 N7 3 0.409693 0.585405 0.579840 11.00000 0.03426 0.04790 = 0.04291 0.00382 0.00182 0.00423 N8 3 0.496477 0.566078 0.487505 11.00000 0.03809 0.08349 = 0.03677 0.00630 -0.00373 0.01321 C1 1 0.704957 0.677685 0.334237 11.00000 0.02929 0.03457 = 0.02830 0.00204 -0.00023 0.00195 C2 1 0.794823 0.679757 0.310575 11.00000 0.03139 0.03583 = 0.03062 -0.00032 0.00085 0.00356 AFIX 43 H2 2 0.823620 0.582686 0.299730 11.00000 -1.30000 AFIX 0 C3 1 0.840203 0.825176 0.303447 11.00000 0.03001 0.04192 = 0.02868 -0.00194 0.00413 0.00078 AFIX 43 H3 2 0.900159 0.825841 0.288295 11.00000 -1.30000 AFIX 0 C4 1 0.797366 0.972858 0.318711 11.00000 0.03592 0.03703 = 0.03266 -0.00244 0.00192 -0.00171 C5 1 0.706988 0.969339 0.342706 11.00000 0.03720 0.03529 = 0.04022 -0.00270 0.00470 0.00319 AFIX 43 H5 2 0.677999 1.066070 0.353751 11.00000 -1.30000 AFIX 0 C6 1 0.661678 0.823328 0.349798 11.00000 0.03159 0.03936 = 0.04345 -0.00140 0.00969 0.00193 AFIX 43 H6 2 0.601798 0.821866 0.365073 11.00000 -1.30000 AFIX 0 C7 1 0.737213 0.428467 0.449143 11.00000 0.03298 0.04012 = 0.03786 0.00612 -0.00145 0.00380 C8 1 0.806174 0.403578 0.540409 11.00000 0.04824 0.13226 = 0.04588 0.00447 -0.00702 0.02656 AFIX 43 H8 2 0.803690 0.399696 0.582786 11.00000 -1.30000 AFIX 0 C9 1 0.889484 0.382387 0.512302 11.00000 0.03833 0.11351 = 0.05260 0.00004 -0.01259 0.02060 AFIX 43 H9 2 0.942877 0.364370 0.534869 11.00000 -1.30000 AFIX 0 C10 1 0.891957 0.388485 0.449915 11.00000 0.03372 0.05247 = 0.05930 -0.00128 -0.00008 0.00895 C11 1 0.979336 0.369988 0.414383 11.00000 0.03658 0.08168 = 0.07492 -0.00260 0.00553 0.01139 AFIX 137 H11A 2 0.985922 0.258709 0.401567 11.00000 -1.30000 H11B 2 1.030856 0.399813 0.439562 11.00000 -1.30000 H11C 2 0.977376 0.439556 0.379188 11.00000 -1.30000 AFIX 0 C12 1 0.519058 0.315175 0.665713 11.00000 0.03169 0.03077 = 0.03334 0.00036 0.00175 0.00052 C13 1 0.563501 0.168199 0.655595 11.00000 0.03304 0.03808 = 0.06017 0.00067 0.00988 0.00431 AFIX 43 H13 2 0.624263 0.167349 0.641917 11.00000 -1.30000 AFIX 0 C14 1 0.518044 0.023343 0.665714 11.00000 0.04164 0.03380 = 0.07210 -0.00135 0.00785 0.00571 AFIX 43 H14 2 0.548279 -0.074910 0.658773 11.00000 -1.30000 AFIX 0 C15 1 0.426632 0.022950 0.686377 11.00000 0.04285 0.03645 = 0.04550 -0.00056 0.00157 -0.00343 C16 1 0.382302 0.171852 0.696311 11.00000 0.03250 0.03909 = 0.03976 -0.00476 0.00498 -0.00356 AFIX 43 H16 2 0.321458 0.173314 0.709820 11.00000 -1.30000 AFIX 0 C17 1 0.428269 0.317018 0.686196 11.00000 0.03210 0.03385 = 0.03552 -0.00300 0.00308 0.00305 AFIX 43 H17 2 0.398496 0.415736 0.693085 11.00000 -1.30000 AFIX 0 C18 1 0.486770 0.564442 0.548039 11.00000 0.02950 0.04142 = 0.03624 0.00618 0.00072 0.00200 C19 1 0.418586 0.597573 0.456713 11.00000 0.04954 0.12832 = 0.03657 0.00461 -0.00658 0.02543 AFIX 43 H19 2 0.420973 0.600896 0.414328 11.00000 -1.30000 AFIX 0 C20 1 0.335793 0.625033 0.484780 11.00000 0.04300 0.11632 = 0.05758 -0.00687 -0.01471 0.02924 AFIX 43 H20 2 0.283261 0.649800 0.462228 11.00000 -1.30000 AFIX 0 C21 1 0.332497 0.614884 0.547686 11.00000 0.03494 0.05712 = 0.05285 -0.00096 -0.00382 0.00981 C22 1 0.246296 0.635196 0.583797 11.00000 0.03614 0.09034 = 0.08632 -0.00698 0.00692 0.01224 AFIX 137 H22A 2 0.249217 0.735278 0.606405 11.00000 -1.30000 H22B 2 0.239817 0.545432 0.611564 11.00000 -1.30000 H22C 2 0.194237 0.637984 0.556719 11.00000 -1.30000 AFIX 0 H1N1 2 0.893374 1.118807 0.291045 11.00000 0.06399 H2N1 2 0.811725 1.197497 0.315854 11.00000 0.05241 H1N2 2 0.615659 0.479781 0.438919 11.00000 0.03992 H1N6 2 0.618045 0.506743 0.560931 11.00000 0.05497 HKLF 4 REM 250k_smz-f1_a.res in Pna2(1) REM R1 = 0.0477 for 5980 Fo > 4sig(Fo) and 0.0660 for all 7710 data REM 344 parameters refined using 1 restraints END WGHT 0.0510 0.3368 REM Highest difference peak 0.258, deepest hole -0.304, 1-sigma level 0.046 Q1 1 0.5413 0.3937 0.6596 11.00000 0.05 0.26 Q2 1 0.6832 0.5934 0.3390 11.00000 0.05 0.25 Q3 1 0.8089 0.7578 0.3009 11.00000 0.05 0.23 Q4 1 0.4159 0.2405 0.6988 11.00000 0.05 0.22 Q5 1 0.3336 0.5373 0.5003 11.00000 0.05 0.21 Q6 1 0.8254 0.8955 0.3181 11.00000 0.05 0.20 Q7 1 0.5422 0.6164 0.3537 11.00000 0.05 0.20 Q8 1 0.6943 0.4316 0.3398 11.00000 0.05 0.20 Q9 1 0.9549 0.4417 0.5511 11.00000 0.05 0.20 Q10 1 0.4738 0.3165 0.6710 11.00000 0.05 0.19 Q11 1 0.6813 0.3862 0.6427 11.00000 0.05 0.19 Q12 1 0.4518 0.5485 0.5697 11.00000 0.05 0.18 Q13 1 0.1986 0.5108 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10.08 1.96 4 4 -7 125.06 7.39 -4 -4 -7 137.12 7.36 -4 4 -7 116.92 6.55 4 -4 -7 134.29 8.07 4 -4 -7 125.12 7.86 4 4 -7 115.38 5.55 4 4 -6 13.93 2.03 4 4 -6 13.60 2.63 -4 -4 -6 10.41 1.97 4 -4 -6 15.09 2.73 4 -4 -6 13.77 2.72 -4 4 -6 14.36 2.43 4 -4 -5 70.47 5.62 4 4 -5 71.08 4.54 4 4 -5 63.13 5.34 -4 4 -5 67.63 5.06 4 -4 -5 60.79 5.40 -4 -4 -5 72.62 4.94 -4 4 -4 251.82 9.95 4 4 -4 234.59 10.24 4 -4 -4 242.54 10.38 4 4 -4 246.05 8.81 4 -4 -4 223.37 10.20 4 4 -3 88.86 5.48 4 4 -3 88.80 6.28 4 -4 -3 100.37 6.52 4 -4 -3 90.85 6.40 4 4 -2 9.04 2.11 4 4 -2 7.06 1.44 4 -4 -2 6.20 1.76 4 -4 -2 7.95 1.92 4 4 -1 8.12 1.74 4 -4 -1 1.92 1.27 4 4 -1 5.34 1.45 4 -4 -1 5.72 1.52 4 4 0 10.65 2.37 4 4 0 10.75 2.05 4 -4 0 6.47 1.62 4 4 1 3.16 1.39 4 -4 1 1.81 0.91 4 4 1 0.88 0.75 4 -4 1 3.51 1.04 4 4 2 6.53 1.81 4 -4 2 7.13 1.87 4 4 2 9.13 2.11 4 -4 2 10.26 1.97 4 -4 3 88.45 5.75 4 4 3 84.65 6.01 4 -4 3 92.62 6.23 4 4 3 79.38 5.96 4 4 4 255.16 10.69 4 4 4 226.52 10.03 4 -4 4 234.40 9.32 4 -4 4 230.94 9.92 4 -4 5 65.42 5.32 4 4 5 60.77 5.22 4 4 5 61.46 5.28 4 -4 5 67.19 5.06 4 4 6 13.87 2.70 4 -4 6 9.95 2.09 4 -4 6 15.22 2.62 4 4 6 9.78 2.20 4 -4 7 118.02 7.04 4 4 7 123.49 7.53 4 4 7 108.28 7.21 4 4 8 15.05 2.60 4 -4 8 12.56 2.44 4 4 8 12.78 2.74 4 4 9 72.73 5.88 4 4 9 67.23 5.89 4 -4 9 65.26 5.22 4 -4 10 111.06 6.81 4 4 10 87.15 6.89 4 4 10 100.97 7.07 4 -4 11 111.29 7.11 4 4 11 125.59 8.47 4 4 11 116.70 7.60 4 4 12 102.82 7.86 4 4 12 113.17 7.57 4 -4 12 99.21 6.71 4 4 13 31.21 4.33 4 4 13 35.93 4.47 4 -4 13 32.92 3.78 4 4 14 56.28 6.12 4 4 14 69.69 6.06 4 -4 14 65.38 5.38 4 4 15 399.74 14.75 4 4 15 387.55 15.73 4 -4 15 370.63 13.53 4 -4 16 53.83 5.25 4 4 16 69.58 6.22 4 4 16 66.80 6.53 4 4 17 2.17 1.44 4 4 17 0.89 1.10 4 4 18 9.76 2.68 4 4 18 9.49 2.69 4 4 19 5.23 2.66 4 4 20 28.33 4.52 4 4 21 46.55 5.96 -4 4 21 60.63 6.53 4 4 22 12.46 2.83 -4 4 22 13.04 3.66 -4 4 22 6.61 2.36 4 4 23 9.46 2.96 4 4 24 6.43 2.23 4 4 25 7.02 2.41 4 4 26 23.27 4.27 4 -5 -27 5.37 2.21 4 -5 -26 1.07 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23.82 3.36 -4 -5 -9 26.91 3.62 4 -5 -9 18.99 3.55 4 5 -9 26.83 3.75 4 5 -9 25.98 2.95 4 5 -8 12.74 2.06 4 5 -8 11.65 2.46 -4 5 -8 9.58 2.27 4 -5 -8 7.84 1.75 4 -5 -8 13.46 2.41 -4 -5 -8 11.85 2.45 4 5 -7 18.18 3.20 4 5 -7 15.36 2.34 -4 -5 -7 23.72 3.31 -4 5 -7 18.66 2.97 4 -5 -7 20.65 3.47 4 -5 -7 17.28 3.21 -4 5 -6 10.99 2.68 4 -5 -6 8.09 2.65 -4 -5 -6 7.54 1.64 4 5 -6 5.29 1.68 4 -5 -6 3.97 1.84 4 5 -6 8.84 1.90 4 5 -5 11.21 2.17 4 -5 -5 18.74 3.28 -4 5 -5 11.10 2.36 -4 -5 -5 13.36 2.30 4 -5 -5 10.38 2.57 4 5 -5 9.20 2.12 4 5 -4 58.67 4.93 4 5 -4 48.15 5.13 -4 5 -4 54.80 5.11 4 -5 -4 49.06 4.93 4 -5 -4 55.21 5.46 -4 -5 -4 60.87 4.56 4 -5 -3 12.91 2.65 4 5 -3 16.17 2.91 4 5 -3 21.19 3.04 4 -5 -3 18.70 3.05 -4 5 -3 13.94 2.55 4 -5 -2 1.49 0.81 4 -5 -2 0.71 0.85 -4 5 -2 2.19 1.18 4 5 -2 -0.40 0.60 4 5 -2 1.73 1.24 4 -5 -1 47.64 4.58 4 -5 -1 44.79 4.95 4 5 -1 44.39 4.87 -4 5 -1 48.81 4.98 4 5 -1 51.85 4.89 -4 5 0 19.75 3.16 4 -5 0 17.10 2.71 4 5 0 19.81 3.26 4 5 0 22.12 3.15 4 -5 0 14.09 2.85 4 5 1 39.15 4.65 -4 5 1 45.95 4.89 4 5 1 36.29 4.26 4 -5 1 38.33 4.10 4 -5 1 42.48 4.56 4 -5 2 1.72 1.21 4 5 2 0.52 0.67 4 5 2 1.53 1.20 4 -5 2 0.88 0.51 4 5 3 17.69 3.11 4 5 3 15.57 2.94 4 -5 3 14.19 2.81 4 -5 3 17.74 2.83 4 5 4 52.44 5.11 4 5 4 53.46 5.25 4 -5 4 61.91 5.14 4 -5 4 55.98 5.36 4 -5 5 12.00 2.57 4 5 5 11.27 2.62 4 5 5 20.65 3.54 4 -5 5 14.29 2.67 4 5 6 8.53 2.29 4 -5 6 8.29 1.99 4 5 6 7.29 2.15 4 -5 6 7.18 1.97 4 -5 7 19.69 3.16 4 -5 7 19.13 3.01 4 5 7 17.75 3.08 4 5 7 21.27 3.60 4 5 8 14.26 2.85 4 -5 8 14.43 2.67 4 5 8 10.02 1.99 4 -5 8 10.92 2.26 4 -5 9 29.64 3.70 4 5 9 20.26 3.23 4 5 9 19.39 3.41 4 -5 9 27.17 3.63 4 -5 10 33.24 4.08 4 5 10 25.73 3.87 4 -5 11 5.05 1.88 4 5 11 6.54 2.13 4 5 11 7.04 2.17 4 5 12 71.58 6.58 4 5 12 76.61 7.00 4 -5 12 67.28 5.81 4 5 13 61.17 6.17 4 5 13 63.76 6.17 4 -5 13 61.51 5.61 4 5 14 3.06 1.20 4 -5 14 2.39 1.50 4 5 14 3.92 2.28 4 5 15 81.01 7.38 4 5 15 80.37 7.46 4 -5 15 70.26 6.12 4 5 16 49.74 5.86 -4 5 16 51.55 5.97 4 5 16 44.60 5.55 4 5 17 51.49 5.92 -4 5 17 48.50 5.92 4 5 17 40.74 5.50 4 5 18 7.96 2.61 -4 5 18 7.73 2.17 4 5 19 4.75 2.31 -4 5 19 4.08 2.01 4 5 19 4.29 2.42 4 5 20 8.38 2.76 -4 5 20 6.81 2.01 4 5 21 2.49 1.51 -4 5 21 -0.17 2.01 -4 5 22 3.54 1.97 -4 5 22 9.18 3.74 4 5 22 4.94 2.58 4 5 23 2.89 2.17 -4 5 23 1.60 1.84 4 5 24 10.73 3.43 4 5 25 1.00 1.76 4 5 26 1.67 1.77 4 5 27 0.81 1.77 -4 -6 -26 9.98 3.75 4 -6 -26 17.32 4.50 4 -6 -25 4.48 2.31 -4 -6 -25 8.90 2.86 -4 -6 -24 11.83 3.54 4 -6 -24 6.30 1.83 -4 -6 -23 13.72 3.70 4 -6 -23 17.75 4.29 -4 -6 -22 11.75 3.80 4 -6 -22 3.90 1.72 4 -6 -21 34.81 5.72 -4 -6 -21 27.51 4.97 -4 -6 -20 89.33 8.42 4 -6 -20 82.42 8.11 -4 -6 -19 8.82 2.61 4 -6 -19 3.93 3.09 4 -6 -18 5.89 2.20 -4 -6 -18 8.23 2.88 4 -6 -18 5.11 1.37 4 -6 -17 45.37 5.84 -4 -6 -17 48.01 6.05 4 -6 -17 52.78 6.56 4 -6 -16 13.02 3.09 4 -6 -16 14.63 3.48 -4 -6 -16 14.72 3.68 4 6 -15 246.23 12.79 4 -6 -15 257.96 13.81 4 -6 -15 246.47 13.60 -4 -6 -15 254.25 13.28 4 -6 -14 61.26 6.78 -4 -6 -14 60.97 6.52 4 -6 -14 57.39 6.27 4 6 -14 64.35 6.54 -4 -6 -13 9.07 2.81 4 -6 -13 2.02 2.35 4 6 -13 8.11 2.32 4 -6 -13 10.12 3.23 4 6 -12 17.08 3.80 4 -6 -12 19.41 3.97 -4 -6 -12 22.46 4.12 4 -6 -12 19.09 3.79 4 -6 -11 242.97 12.93 4 6 -11 239.24 12.16 -4 -6 -11 238.48 12.07 -4 6 -11 208.04 11.09 4 -6 -11 241.96 12.88 4 6 -10 44.01 5.11 -4 6 -10 43.02 5.04 -4 -6 -10 61.41 5.90 4 -6 -10 52.54 6.01 4 -6 -10 45.81 5.44 4 6 -9 100.41 7.81 -4 6 -9 88.85 7.14 -4 -6 -9 105.28 7.66 4 -6 -9 106.59 8.49 4 -6 -9 99.18 8.05 4 6 -8 24.24 3.87 -4 6 -8 26.47 3.84 -4 -6 -8 22.37 3.46 4 -6 -8 17.47 3.21 4 6 -8 24.68 3.58 4 -6 -8 28.33 4.30 4 6 -7 8.76 1.96 -4 6 -7 12.65 2.86 4 -6 -7 10.44 2.80 4 6 -7 14.30 3.09 4 -6 -7 6.54 2.11 -4 -6 -7 11.92 2.26 -4 -6 -6 100.83 6.73 4 -6 -6 106.35 8.22 -4 6 -6 88.24 7.17 4 -6 -6 86.47 7.10 4 6 -6 101.19 6.93 4 6 -6 100.74 7.92 -4 6 -5 150.50 9.29 4 -6 -5 157.45 9.90 4 6 -5 171.58 10.17 -4 -6 -5 156.70 8.16 4 -6 -5 158.78 9.35 4 6 -5 165.15 8.90 -4 6 -4 4.10 1.51 4 6 -4 1.81 1.49 -4 -6 -4 4.56 1.29 4 6 -4 3.21 1.18 4 -6 -4 1.69 1.50 4 -6 -4 3.87 2.27 4 6 -3 68.05 6.49 -4 6 -3 75.78 6.57 4 -6 -3 60.86 5.90 4 6 -3 72.73 6.02 4 -6 -3 73.84 6.78 4 6 -2 10.06 2.66 4 -6 -2 14.21 3.34 -4 6 -2 13.28 2.96 4 -6 -2 15.90 3.02 4 6 -2 17.86 2.97 4 -6 -1 92.17 6.82 4 6 -1 100.38 7.68 -4 6 -1 83.83 7.20 4 6 -1 88.08 6.86 4 -6 -1 105.92 7.87 4 6 0 134.11 8.97 4 -6 0 109.11 7.32 4 6 0 123.40 8.28 -4 6 0 120.55 8.28 4 -6 0 114.54 8.12 4 6 1 80.10 6.70 4 6 1 88.15 7.29 4 -6 1 82.40 6.39 -4 6 1 84.89 7.10 4 -6 1 88.25 7.19 4 -6 2 15.06 3.10 4 6 2 12.94 2.86 4 6 2 15.46 2.80 -4 6 2 20.75 3.62 4 -6 2 11.06 2.78 4 6 3 58.85 6.29 -4 6 3 68.96 6.44 4 6 3 75.55 6.63 4 -6 3 66.87 5.70 4 -6 3 76.20 6.61 4 6 4 4.44 1.46 4 -6 4 4.75 1.81 4 -6 4 3.06 1.35 -4 6 4 5.18 2.24 4 6 4 3.29 1.87 4 -6 5 147.05 8.47 -4 6 5 174.24 10.44 4 6 5 154.34 9.74 4 6 5 165.67 9.86 4 -6 5 159.47 9.27 4 6 6 97.95 7.76 -4 6 6 115.57 8.45 4 6 6 95.27 7.67 4 -6 6 112.40 7.86 4 -6 6 105.01 7.15 4 -6 7 14.50 3.01 4 6 7 8.05 2.32 4 6 7 9.57 2.73 -4 6 7 9.33 2.97 4 -6 7 7.43 2.12 4 6 8 30.97 4.46 4 6 8 27.12 3.95 -4 6 8 29.67 4.57 4 -6 8 27.82 3.60 4 -6 9 95.68 6.87 4 6 9 103.77 8.33 -4 6 9 103.88 8.36 4 6 9 105.25 8.21 4 -6 9 103.81 7.69 -4 6 10 57.99 6.03 4 -6 10 41.38 4.68 4 6 10 53.74 6.04 4 6 10 57.89 6.21 4 -6 10 51.99 5.38 -4 6 11 233.89 12.79 4 6 11 245.88 12.86 4 6 11 238.10 12.81 4 -6 11 238.16 11.33 4 -6 11 224.25 11.45 -4 6 12 22.16 3.99 4 -6 12 17.60 3.40 4 -6 12 22.22 3.76 4 6 12 16.66 3.76 4 6 12 22.55 3.79 4 -6 13 4.79 1.34 4 6 13 12.45 3.16 -4 6 13 5.42 2.83 4 6 13 17.08 3.64 4 6 14 67.99 7.04 4 6 14 61.17 6.77 -4 6 14 58.22 6.79 4 -6 14 57.19 5.93 4 6 15 230.88 12.79 4 6 15 240.17 13.12 -4 6 15 249.47 13.75 -4 6 16 14.28 3.37 4 6 16 13.50 3.74 4 6 16 11.05 2.36 4 6 17 38.89 5.66 4 6 17 54.08 6.61 -4 6 17 50.50 6.18 -4 6 18 4.54 2.72 4 6 18 5.54 2.93 4 6 18 6.67 2.27 -4 6 19 3.85 2.31 4 6 19 4.34 2.33 4 6 19 5.10 2.81 -4 6 20 83.74 8.46 4 6 20 84.95 8.73 4 6 21 36.95 5.83 -4 6 21 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12.17 3.31 4 7 1 9.20 2.96 -4 7 1 6.64 2.14 4 -7 1 6.01 1.94 4 -7 1 5.35 2.10 4 7 1 4.46 1.93 4 7 2 7.47 2.41 -4 7 2 9.90 3.17 4 -7 2 7.45 1.92 4 7 2 4.00 1.86 4 -7 2 4.40 2.36 4 7 3 4.35 1.57 4 7 3 8.21 2.37 4 -7 3 7.63 2.32 -4 7 3 10.50 2.88 4 -7 3 7.61 2.09 -4 7 4 2.46 1.58 4 -7 4 3.00 0.91 4 7 4 4.72 1.72 4 -7 4 1.52 1.02 4 -7 5 18.03 3.28 4 7 5 18.30 3.48 4 -7 5 11.78 2.85 -4 7 5 16.65 3.59 4 7 5 14.63 3.35 4 -7 6 16.21 3.28 4 -7 6 10.58 2.34 4 7 6 13.84 3.52 4 7 6 12.87 2.49 -4 7 6 16.23 3.56 4 7 7 -0.03 0.88 -4 7 7 -0.38 1.79 4 -7 7 2.77 1.64 4 7 7 4.32 1.37 -4 7 8 41.19 5.62 4 7 8 43.80 5.78 4 7 8 49.58 5.87 4 -7 8 46.09 5.49 4 -7 9 0.97 1.16 4 7 9 1.36 1.71 -4 7 9 3.55 2.09 4 7 9 2.11 1.59 4 7 10 58.96 6.62 -4 7 10 57.80 6.42 4 -7 10 47.32 5.56 4 7 10 50.57 6.11 4 -7 11 18.17 3.49 4 7 11 19.69 3.92 -4 7 11 24.77 4.93 4 7 11 20.86 4.05 4 -7 12 4.97 1.92 4 7 12 7.36 1.84 4 7 12 9.35 3.06 -4 7 12 3.08 1.76 4 7 13 27.93 4.90 4 7 13 20.67 4.19 -4 7 13 35.25 5.57 4 7 14 6.47 2.04 -4 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5.63 1.44 5 -2 -9 5.21 1.67 5 -2 -8 61.09 5.21 5 2 -8 60.00 3.06 5 2 -8 60.14 3.92 5 -2 -8 54.14 4.57 5 2 -8 58.23 4.59 5 2 -7 358.48 9.32 5 -2 -7 362.78 12.48 5 -2 -7 371.60 11.91 5 2 -7 351.48 7.82 5 2 -7 358.31 11.46 5 -2 -6 221.92 9.70 5 2 -6 232.82 7.35 5 2 -6 226.76 6.64 5 -2 -6 234.96 9.25 5 2 -6 238.94 9.28 5 2 -5 56.76 3.60 5 -2 -5 63.19 5.10 5 -2 -5 58.72 4.65 5 2 -5 59.30 3.54 5 2 -5 58.40 4.57 5 2 -4 47.83 4.08 5 -2 -4 45.99 4.01 5 2 -4 45.28 3.23 5 -2 -4 39.28 3.92 5 2 -4 45.21 3.10 5 -2 -3 179.95 7.93 5 -2 -3 193.07 8.55 5 2 -3 193.10 6.89 5 2 -3 189.71 6.30 5 2 -2 96.21 5.58 5 -2 -2 87.19 5.47 5 2 -2 81.04 4.68 5 2 -2 89.22 4.38 5 -2 -2 93.12 5.88 5 2 -1 42.22 3.69 5 -2 -1 46.24 3.98 5 2 -1 47.97 3.63 5 -2 -1 46.92 4.16 5 2 0 254.52 9.03 5 -2 0 260.82 9.30 5 2 0 249.72 8.50 5 -2 0 264.80 9.66 5 2 1 44.67 3.81 5 -2 1 41.79 3.74 5 2 1 47.11 3.79 5 -2 1 43.04 3.90 5 2 2 90.86 5.38 5 -2 2 90.23 5.43 5 2 2 89.78 5.30 5 -2 2 90.60 5.60 5 2 3 185.21 7.90 5 -2 3 196.38 8.19 5 2 4 43.57 3.71 5 -2 4 50.84 4.18 5 2 4 43.96 3.93 5 2 5 57.77 4.29 5 -2 5 59.65 4.60 5 2 5 55.59 4.69 5 2 6 244.19 9.64 5 -2 6 240.34 9.19 5 2 6 229.12 8.51 5 2 7 373.93 10.80 5 -2 7 351.16 11.39 5 2 7 350.32 11.81 5 2 8 50.41 4.04 5 -2 8 47.37 4.23 5 2 9 6.47 1.58 5 2 9 6.06 1.59 5 -2 9 6.14 1.52 5 2 10 3.07 1.33 5 2 10 0.89 0.82 5 -2 10 1.05 0.78 5 2 11 48.58 3.95 5 2 11 45.10 4.53 5 -2 11 50.89 4.53 5 2 12 9.72 1.85 5 2 12 9.71 2.21 5 -2 12 8.75 1.95 5 2 13 193.43 9.95 5 2 13 182.80 7.87 5 -2 13 205.45 9.53 5 2 14 88.49 6.97 5 -2 14 79.73 6.10 5 2 14 80.95 5.24 5 -2 15 410.50 14.01 5 2 15 412.24 15.19 5 2 15 419.52 11.91 5 2 16 52.52 4.20 5 2 16 60.68 5.93 5 -2 16 57.50 5.39 5 2 17 24.33 3.78 5 -2 17 21.77 3.43 5 2 18 24.03 4.31 5 -2 18 23.00 3.78 5 2 19 106.43 8.48 5 -2 19 95.30 7.36 5 2 20 18.83 3.35 5 2 21 2.72 1.75 5 2 22 10.74 3.15 5 2 23 23.57 4.33 5 2 24 3.29 2.43 5 -3 -29 7.31 3.30 5 -3 -28 11.71 3.50 5 -3 -27 43.24 6.21 5 -3 -26 11.75 3.07 5 -3 -25 63.37 7.43 5 -3 -24 3.65 1.76 5 -3 -23 1.78 1.56 5 -3 -22 60.58 6.96 5 -3 -21 77.67 7.75 5 -3 -20 45.39 6.02 5 -3 -19 73.75 6.69 5 -3 -19 70.77 7.39 5 -3 -18 20.16 4.01 5 -3 -18 12.62 3.06 5 -3 -17 14.61 3.23 5 -3 -17 5.30 1.77 5 3 -17 13.22 2.66 5 -3 -16 102.61 7.70 5 -3 -16 115.93 8.76 5 3 -16 99.57 7.18 5 -3 -15 309.35 13.08 5 -3 -15 347.02 15.10 5 3 -15 340.74 11.91 5 3 -15 325.21 12.65 5 3 -14 64.05 4.97 5 -3 -14 67.09 6.09 5 -3 -14 59.34 6.09 5 3 -14 62.80 5.48 5 3 -13 11.59 2.05 5 3 -13 10.16 2.40 5 -3 -13 10.88 2.73 5 -3 -13 12.36 2.72 5 -3 -12 38.07 4.69 5 3 -12 40.23 3.61 5 3 -12 48.18 4.75 5 -3 -12 45.97 4.73 5 -3 -11 77.46 6.66 -5 3 -11 74.22 4.25 5 3 -11 79.66 5.98 5 -3 -11 71.58 6.03 5 3 -11 74.65 4.47 -5 3 -10 123.06 5.73 5 -3 -10 140.56 8.56 5 3 -10 138.22 5.80 5 3 -10 125.52 4.06 5 -3 -10 141.31 8.22 5 3 -10 133.81 7.95 5 3 -9 36.10 2.95 5 -3 -9 36.53 4.29 5 3 -9 34.38 2.37 5 -3 -9 36.12 4.08 5 3 -9 33.31 3.72 5 -3 -8 11.87 2.36 5 3 -8 9.30 2.15 5 3 -8 9.26 1.49 5 -3 -8 5.92 1.91 5 3 -8 9.30 1.39 5 3 -7 89.60 6.12 5 -3 -7 95.19 6.78 5 3 -7 96.52 4.51 5 3 -7 82.00 3.85 5 -3 -7 96.10 6.48 5 -3 -6 375.10 13.10 5 3 -6 348.85 9.07 5 -3 -6 339.01 12.27 5 3 -6 347.13 11.83 5 3 -6 352.27 7.74 5 -3 -5 338.48 12.38 5 3 -5 311.95 9.21 5 3 -5 331.61 11.53 5 -3 -5 350.29 12.14 5 3 -4 171.95 6.81 5 -3 -4 154.17 8.26 5 3 -4 164.09 5.29 5 3 -4 145.35 7.64 5 -3 -4 151.11 8.04 5 -3 -3 129.29 7.39 5 3 -3 114.18 5.75 5 3 -3 117.89 6.81 5 3 -3 118.15 4.54 5 -3 -3 110.56 6.80 5 -3 -2 270.09 10.45 5 -3 -2 285.49 10.87 5 3 -2 276.64 9.20 5 -3 -1 938.05 19.11 5 -3 -1 901.70 19.00 5 3 -1 934.97 19.01 5 3 -1 869.93 16.86 5 3 0 672.89 16.27 5 -3 0 638.78 16.03 5 3 0 631.80 14.74 5 -3 0 662.03 16.33 5 -3 1 860.55 18.47 5 3 1 856.30 18.54 5 3 1 894.21 18.02 5 -3 1 920.18 19.02 5 -3 2 276.92 10.39 5 3 2 289.01 10.63 5 -3 2 266.44 10.14 5 3 2 263.26 10.01 5 3 3 111.50 6.74 5 -3 3 111.56 6.65 5 -3 3 109.15 6.57 5 3 3 111.66 6.62 5 -3 4 159.11 7.96 5 3 4 146.11 7.79 5 -3 4 153.29 7.73 5 3 4 157.22 7.87 5 3 5 339.20 11.58 5 -3 5 306.13 10.98 5 3 5 341.38 11.98 5 3 6 347.75 11.80 5 3 6 339.30 12.29 5 -3 6 363.61 11.91 5 3 7 84.31 6.15 5 3 7 91.36 6.05 5 -3 7 91.04 6.04 5 3 8 12.57 2.49 5 -3 8 15.06 2.36 5 3 8 7.13 1.86 5 3 9 34.66 3.71 5 3 9 31.71 3.95 5 -3 9 33.85 3.67 5 -3 10 137.82 7.67 5 3 10 124.45 8.00 5 3 10 132.99 7.36 5 -3 11 78.55 5.83 5 3 11 74.87 6.32 5 3 11 83.35 5.93 5 -3 12 42.48 4.41 5 3 12 34.67 3.80 5 3 12 31.99 4.07 5 3 13 11.21 2.21 5 -3 13 12.53 2.43 5 3 13 9.60 2.46 5 3 14 73.43 6.62 5 -3 14 76.51 6.01 5 3 14 68.25 5.68 5 3 15 343.34 12.57 5 -3 15 333.02 12.91 5 3 15 312.76 13.72 5 -3 16 110.68 7.41 5 3 16 92.67 7.60 5 3 16 95.47 6.62 5 3 17 18.07 3.00 5 -3 17 17.77 3.21 5 3 17 14.50 3.02 5 -3 18 15.39 2.94 5 3 18 18.76 3.60 5 3 19 86.86 7.84 5 3 20 43.59 5.92 5 3 21 73.24 7.53 5 3 22 74.91 7.87 5 3 23 2.41 1.91 5 3 24 4.78 2.57 5 3 25 72.84 8.02 5 -4 -28 5.16 2.60 5 -4 -27 -1.20 2.15 5 -4 -26 -0.74 1.53 5 -4 -25 12.09 3.64 5 -4 -24 22.13 4.34 5 -4 -23 15.35 3.85 5 -4 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-7 42.70 4.52 -5 4 -7 36.78 3.66 5 4 -7 42.05 3.46 5 -4 -7 44.83 4.79 5 4 -6 145.43 6.66 5 -4 -6 132.52 8.13 5 -4 -6 137.26 8.37 5 4 -6 144.34 8.12 5 -4 -5 50.55 4.97 5 4 -5 42.83 1.86 5 4 -5 48.86 4.00 5 -4 -5 45.48 4.72 5 4 -4 69.55 5.54 5 -4 -4 65.46 5.65 5 4 -4 69.49 4.93 5 -4 -4 61.63 5.61 5 4 -3 2.77 1.30 5 -4 -3 2.21 1.33 5 4 -3 4.80 0.90 5 -4 -3 4.27 1.31 5 4 -2 11.66 2.63 5 -4 -2 22.06 3.28 5 -4 -2 20.19 3.02 5 4 -2 19.76 2.84 5 -4 -1 1.84 1.31 5 4 -1 4.36 1.40 5 4 -1 3.89 1.23 5 -4 -1 3.80 1.20 5 4 0 66.34 5.08 5 4 0 67.15 5.65 5 -4 0 71.57 5.59 5 -4 0 67.92 5.61 5 -4 1 2.27 1.19 5 4 1 4.63 1.76 5 4 1 3.04 1.39 5 -4 1 2.99 1.47 5 -4 2 17.34 3.07 5 4 2 13.50 2.64 5 4 2 17.92 3.03 5 -4 2 16.31 2.66 5 -4 3 4.33 1.45 5 4 3 6.83 1.84 5 4 3 7.44 2.06 5 -4 3 3.24 1.64 5 -4 4 67.27 5.53 5 4 4 65.83 5.66 5 -4 4 74.69 5.58 5 4 4 74.88 5.91 5 -4 5 49.60 4.78 5 4 5 53.16 5.09 5 4 5 49.83 4.99 5 -4 5 49.84 4.68 5 4 6 134.77 8.27 5 -4 6 139.07 7.97 5 4 6 121.15 7.62 5 -4 6 149.02 8.22 5 4 7 43.34 4.69 5 -4 7 42.08 4.41 5 4 7 46.18 4.69 5 4 8 16.11 2.93 5 4 8 20.15 3.30 5 -4 8 16.76 2.83 5 4 9 73.93 6.40 5 -4 9 78.23 6.18 5 4 9 86.05 6.66 5 4 10 4.51 1.85 5 -4 10 7.72 1.88 5 4 10 7.54 2.34 5 4 11 25.81 3.68 5 -4 11 23.06 3.33 5 4 11 31.59 4.21 5 -4 12 102.82 7.15 5 4 12 91.40 7.06 5 4 12 79.57 7.03 5 -4 13 60.21 5.54 5 4 13 59.50 5.77 5 4 13 61.96 6.07 5 4 14 8.36 2.37 5 4 14 19.23 3.35 5 -4 14 16.71 3.00 5 -4 15 19.62 3.22 5 4 15 20.48 3.41 5 4 15 23.66 3.79 5 -4 16 58.52 5.55 5 4 16 53.30 5.91 5 4 16 52.45 5.56 5 -4 17 143.19 8.96 5 4 17 143.58 9.15 5 4 17 158.75 10.61 5 4 18 3.93 2.25 5 4 18 4.90 2.10 5 4 19 4.12 2.12 5 4 20 30.96 4.79 5 4 21 11.32 3.10 5 4 22 5.59 2.28 5 4 23 8.31 1.92 5 4 24 21.19 4.53 5 4 25 5.02 1.82 5 4 26 2.15 2.49 5 -5 -27 5.55 3.14 5 -5 -26 5.90 3.49 5 -5 -25 10.51 3.38 5 -5 -24 26.32 5.22 5 -5 -23 4.96 2.38 5 -5 -22 5.09 2.38 5 -5 -21 22.05 4.95 5 -5 -20 54.27 6.98 -5 -5 -20 55.67 6.65 5 -5 -20 56.85 6.75 5 -5 -19 4.33 1.10 5 -5 -19 1.30 1.26 -5 -5 -18 6.01 2.36 5 -5 -18 1.64 0.91 5 -5 -18 3.68 2.66 5 -5 -17 29.99 4.80 -5 -5 -17 36.46 4.89 5 -5 -17 28.84 4.82 5 5 -16 5.58 2.38 -5 -5 -16 2.81 1.98 5 -5 -16 0.73 1.50 5 -5 -16 1.71 1.66 -5 -5 -15 86.90 7.54 5 -5 -15 74.91 7.40 5 -5 -15 101.15 8.41 5 5 -15 93.35 8.05 5 -5 -14 31.87 4.55 5 -5 -14 37.22 4.95 -5 -5 -14 30.64 4.26 5 5 -14 37.96 4.81 5 5 -13 0.90 1.20 5 -5 -13 2.29 1.47 -5 -5 -13 1.24 2.14 5 -5 -13 0.24 1.34 5 -5 -12 15.97 3.52 5 5 -12 15.61 3.23 -5 -5 -12 15.73 2.90 5 -5 -12 14.84 3.21 5 5 -11 115.39 8.21 -5 5 -11 84.06 6.23 -5 -5 -11 95.52 7.38 5 -5 -11 104.15 8.16 5 -5 -11 105.41 8.24 -5 5 -10 30.65 3.90 -5 -5 -10 28.38 4.03 5 -5 -10 36.05 4.80 5 5 -10 34.51 4.63 5 -5 -10 28.93 4.49 5 -5 -9 60.39 6.03 5 5 -9 75.18 6.61 -5 5 -9 62.01 5.51 5 -5 -9 75.07 6.90 5 5 -8 15.92 2.53 -5 5 -8 15.44 2.80 5 -5 -8 13.95 3.11 5 5 -8 12.14 2.59 5 -5 -8 17.82 3.37 5 5 -7 14.75 2.76 5 -5 -7 11.90 3.01 5 -5 -7 16.78 3.31 -5 5 -7 16.76 2.86 5 5 -7 14.84 2.42 -5 5 -6 183.25 9.73 5 -5 -6 208.24 11.01 5 5 -6 172.35 9.74 5 -5 -6 207.71 10.80 5 5 -6 178.94 8.50 5 5 -5 110.27 6.76 5 5 -5 109.85 7.70 -5 5 -5 109.06 7.41 5 -5 -5 110.49 8.13 5 -5 -5 119.03 8.05 5 -5 -4 8.23 2.11 5 5 -4 3.57 1.50 5 5 -4 4.43 1.50 5 -5 -4 7.51 2.35 -5 5 -4 8.99 2.32 5 5 -3 26.05 3.87 5 5 -3 29.85 3.62 -5 5 -3 30.36 3.95 5 -5 -3 21.20 3.48 5 -5 -3 32.49 4.10 5 5 -2 18.11 3.23 5 5 -2 22.39 3.12 5 -5 -2 19.26 3.14 5 -5 -2 26.35 3.79 5 5 -1 43.21 4.99 5 5 -1 34.34 3.97 5 -5 -1 37.14 4.46 5 -5 -1 36.64 4.42 5 -5 0 123.74 7.90 5 5 0 113.04 7.39 5 -5 0 127.43 8.29 5 5 0 132.10 8.48 5 5 1 39.24 4.72 5 -5 1 33.64 4.19 5 5 1 38.88 4.20 5 -5 1 38.39 4.52 5 5 2 23.02 3.58 5 5 2 19.33 3.18 5 -5 2 25.44 3.65 5 -5 2 18.36 2.96 5 5 3 31.07 3.93 5 5 3 28.28 3.85 5 -5 3 34.57 4.25 5 -5 3 30.64 3.95 5 -5 4 6.03 1.97 5 5 4 4.23 1.17 5 5 4 8.03 2.23 5 -5 4 6.83 1.99 5 5 5 95.13 7.25 5 5 5 112.13 7.88 5 -5 5 103.34 7.03 5 -5 5 100.47 7.44 5 -5 6 201.04 10.35 5 5 6 197.93 10.49 5 5 6 213.97 10.83 5 -5 6 197.22 9.76 5 5 7 22.97 3.89 5 5 7 18.21 3.24 5 -5 7 18.06 2.90 5 -5 7 14.01 2.83 5 -5 8 8.99 2.05 5 -5 8 11.96 2.60 5 5 8 16.60 3.31 5 5 8 13.14 2.88 5 -5 9 65.16 5.99 5 5 9 73.46 6.56 5 5 9 65.53 6.04 5 -5 9 60.90 5.69 5 -5 10 28.60 3.74 5 5 10 30.15 4.50 5 5 10 28.15 4.11 5 -5 11 96.24 7.42 5 5 11 100.58 7.98 5 5 11 96.31 7.72 5 5 12 22.58 3.93 5 -5 12 16.03 2.97 5 5 12 18.93 3.80 5 -5 13 0.83 1.68 5 5 13 0.92 1.81 5 5 13 -0.19 1.35 5 -5 14 33.16 4.28 5 5 14 34.69 4.75 5 5 14 32.61 4.62 5 -5 15 89.42 7.17 5 5 15 99.02 7.93 5 5 15 79.88 7.58 5 5 16 -0.59 1.36 5 5 16 2.87 1.58 5 5 17 32.50 4.76 5 5 17 30.04 4.38 5 5 18 8.13 2.96 5 5 18 6.10 2.53 5 5 19 4.05 1.89 -5 5 20 57.81 6.83 5 5 20 60.90 7.06 5 5 21 27.49 4.69 -5 5 21 24.00 5.05 5 5 22 3.57 2.49 -5 5 22 0.45 1.39 -5 5 23 3.47 2.05 -5 5 23 4.89 2.34 5 5 23 2.51 1.59 5 5 24 23.11 4.59 5 5 25 10.68 2.61 5 5 26 2.48 2.18 5 5 27 1.67 1.68 5 -6 -25 2.74 1.38 5 -6 -24 6.84 2.69 5 -6 -23 1.45 2.58 5 -6 -22 6.45 2.47 5 -6 -21 1.26 1.44 -5 -6 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43.97 2.73 6 4 -6 48.08 4.00 6 -4 -6 43.84 4.83 6 4 -5 293.24 12.13 6 4 -5 331.43 11.06 6 -4 -5 321.35 13.24 6 -4 -5 314.25 13.06 6 -4 -4 -0.88 1.13 6 4 -4 2.07 1.40 6 4 -4 0.92 0.44 6 -4 -4 1.81 1.24 6 4 -4 0.04 0.59 6 4 -3 114.79 7.60 6 -4 -3 118.55 7.90 6 4 -3 120.60 6.94 6 4 -3 118.66 5.01 6 -4 -3 117.62 7.90 6 4 -2 67.58 5.65 6 -4 -2 67.52 5.81 6 4 -2 66.54 5.17 6 -4 -2 71.61 6.04 6 4 -1 45.98 4.41 6 4 -1 51.48 4.90 6 -4 -1 52.76 5.13 6 -4 -1 42.49 4.81 6 -4 0 69.03 5.94 6 4 0 87.31 6.59 6 -4 0 80.55 6.34 6 4 0 80.35 6.01 6 4 1 44.75 4.64 6 -4 1 44.72 4.60 6 -4 1 60.33 5.39 6 4 1 51.72 4.91 6 -4 2 75.92 6.09 6 -4 2 65.29 5.57 6 4 2 67.89 5.56 6 4 2 81.29 6.39 6 -4 3 129.34 8.07 6 4 3 122.15 7.82 6 -4 3 114.15 7.38 6 4 3 128.15 7.89 6 4 4 1.80 1.44 6 -4 4 0.36 0.76 6 -4 4 1.30 0.57 6 4 4 0.49 0.66 6 -4 5 292.78 11.97 6 4 5 291.13 12.21 6 -4 5 296.64 12.20 6 4 5 281.27 12.42 6 -4 6 41.82 4.52 6 4 6 44.45 4.90 6 -4 6 49.06 5.03 6 4 6 48.15 5.08 6 -4 7 15.76 2.82 6 4 7 18.83 3.01 6 4 7 18.71 3.14 6 -4 8 277.57 11.99 6 4 8 287.32 12.24 6 4 8 287.82 12.64 6 4 9 64.18 5.72 6 -4 9 64.37 5.77 6 4 9 64.17 6.04 6 4 10 20.00 3.31 6 -4 10 19.00 3.28 6 4 10 19.41 3.63 6 4 11 94.16 7.17 6 -4 11 78.32 6.46 6 4 11 89.26 7.34 6 4 12 248.48 11.73 6 -4 12 213.03 10.98 6 4 12 225.72 12.05 6 4 13 51.65 5.38 6 -4 13 54.25 5.47 6 4 13 48.87 5.71 6 4 14 6.70 1.85 6 -4 14 4.00 1.04 6 4 15 25.21 3.80 6 -4 15 28.73 3.92 6 4 15 32.26 4.81 6 4 16 19.80 3.36 6 -4 16 17.92 3.39 6 4 16 22.56 4.22 6 4 17 31.13 4.97 6 -4 17 28.16 4.27 6 4 17 19.87 3.58 6 4 18 118.16 9.63 6 4 19 4.88 2.24 6 4 20 7.27 2.71 6 4 21 19.43 4.18 6 4 22 15.55 4.06 6 4 23 14.51 4.10 6 4 24 34.96 6.11 6 4 25 6.94 3.37 6 4 26 -0.89 2.29 6 4 27 1.53 2.33 6 -5 -26 8.48 3.12 6 -5 -25 14.81 4.18 6 -5 -24 1.62 1.97 6 -5 -23 0.89 1.90 6 -5 -22 8.60 3.10 6 -5 -21 11.65 3.53 6 -5 -21 6.43 2.75 6 -5 -20 3.38 1.97 6 -5 -20 -0.01 2.00 6 -5 -19 -0.53 1.95 6 -5 -19 0.63 1.43 6 -5 -18 8.22 2.18 6 -5 -18 5.64 2.60 6 -5 -17 13.24 3.74 6 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5.59 6 5 -2 40.73 4.82 6 -5 -2 40.74 4.77 6 -5 -2 35.16 4.65 6 5 -2 40.74 4.42 6 -5 -1 8.17 2.32 6 -5 -1 9.00 2.35 6 5 -1 12.20 2.57 6 -5 0 11.11 2.70 6 5 0 12.89 2.40 6 5 0 8.36 2.34 6 -5 0 9.80 2.36 6 5 1 9.36 2.18 6 5 1 9.62 2.18 6 -5 1 14.82 2.92 6 -5 1 17.23 3.56 6 5 2 42.16 4.95 6 5 2 33.34 4.31 6 -5 2 40.21 4.79 6 -5 2 47.81 5.15 6 -5 3 53.32 5.49 6 5 3 38.97 4.75 6 -5 3 48.42 5.11 6 5 3 54.73 5.41 6 5 4 44.41 4.96 6 -5 4 42.28 4.73 6 -5 4 41.18 4.83 6 5 4 49.82 5.18 6 5 5 23.63 3.84 6 -5 5 24.04 3.78 6 5 5 23.14 3.64 6 -5 5 19.32 3.38 6 -5 6 4.00 1.09 6 5 6 5.20 1.36 6 5 6 9.86 2.64 6 -5 6 7.18 2.13 6 -5 7 3.39 1.84 6 5 7 13.38 2.94 6 5 7 9.24 2.53 6 -5 7 10.03 2.43 6 5 8 21.19 3.72 6 -5 8 14.61 2.76 6 5 8 15.39 3.22 6 -5 8 12.96 2.91 6 5 9 22.09 3.81 6 5 9 17.51 3.27 6 -5 9 12.31 2.15 6 -5 9 21.16 3.84 6 5 10 7.01 2.59 6 -5 10 5.92 0.75 6 5 10 7.64 2.32 6 5 11 0.73 1.50 6 -5 11 0.90 1.28 6 5 12 3.18 1.33 6 5 12 7.40 2.48 6 -5 12 4.02 1.58 6 -5 13 40.13 5.14 6 5 13 41.25 5.00 6 5 13 24.79 4.56 6 5 14 13.18 3.13 6 -5 14 15.11 3.41 6 5 14 10.29 3.04 6 5 15 10.88 2.41 6 -5 15 6.02 2.54 6 5 15 10.76 3.09 6 5 16 6.47 2.18 6 -5 16 4.38 2.03 6 5 16 10.07 3.27 6 5 17 14.99 3.47 6 5 17 14.55 3.55 6 5 18 2.96 2.16 6 5 18 4.16 2.27 6 5 19 4.20 2.19 6 5 20 0.63 1.27 6 5 21 4.61 1.41 6 5 22 2.83 1.92 6 5 23 1.65 1.47 -6 5 23 0.07 1.52 6 5 24 -0.06 1.89 6 5 25 7.35 3.32 6 5 26 5.29 2.51 6 -6 -25 10.70 3.28 6 -6 -24 18.35 4.54 6 -6 -23 2.76 1.91 6 -6 -22 51.54 6.99 6 -6 -21 15.68 4.13 6 -6 -21 27.00 4.48 6 -6 -20 2.94 2.20 6 -6 -20 1.80 1.30 6 -6 -19 10.57 3.04 6 -6 -19 9.73 3.09 6 -6 -18 98.76 8.92 6 -6 -17 12.49 3.77 6 -6 -17 11.86 3.17 6 6 -16 2.68 2.09 6 -6 -16 0.58 1.13 6 -6 -16 -0.15 1.04 6 6 -15 8.42 2.87 6 -6 -15 4.94 1.93 6 -6 -15 7.56 2.38 6 6 -14 0.26 1.31 6 -6 -14 5.04 1.90 6 -6 -14 3.04 2.01 6 6 -13 8.07 2.28 6 -6 -13 9.24 2.61 6 -6 -13 13.63 3.21 6 6 -12 104.84 8.38 6 -6 -12 81.89 7.69 6 -6 -12 104.07 8.76 6 6 -11 24.38 4.06 6 -6 -11 25.83 4.56 6 -6 -11 18.49 3.53 6 -6 -10 -0.13 1.22 6 6 -10 2.95 1.83 -6 6 -10 3.14 2.09 6 -6 -10 2.09 1.66 6 6 -9 16.79 3.47 -6 6 -9 18.96 3.31 6 -6 -9 12.35 3.18 6 -6 -9 14.63 3.30 6 6 -8 243.14 12.48 -6 6 -8 212.28 11.53 6 -6 -8 226.69 12.32 6 -6 -8 203.38 12.04 6 6 -7 31.61 4.52 -6 6 -7 33.38 4.49 6 6 -7 46.07 5.04 6 -6 -7 33.92 4.82 6 -6 -7 39.79 5.25 6 6 -6 0.90 0.72 -6 6 -6 1.66 0.74 6 -6 -6 0.51 0.92 6 6 -6 0.87 0.66 6 -6 -6 0.75 1.22 6 6 -5 31.60 4.32 -6 6 -5 27.36 4.12 6 -6 -5 22.46 3.70 6 -6 -5 38.17 5.24 6 6 -5 27.98 3.93 6 6 -4 117.76 8.76 -6 6 -4 96.95 7.82 6 -6 -4 98.89 8.03 6 -6 -4 100.80 8.21 6 6 -4 107.13 7.57 6 -6 -3 2.09 1.69 -6 6 -3 1.10 1.30 6 6 -3 0.95 1.04 6 6 -3 1.63 1.53 6 -6 -3 1.34 1.14 6 6 -2 187.03 10.22 6 6 -2 172.31 10.45 6 -6 -2 172.28 10.32 -6 6 -2 171.95 10.43 6 -6 -2 182.58 10.81 6 6 -1 35.87 4.46 -6 6 -1 51.81 5.74 6 6 -1 49.49 5.64 6 -6 -1 35.75 4.75 6 -6 0 3.24 1.77 6 -6 0 0.39 0.87 6 6 0 1.55 1.46 6 6 0 4.24 1.62 6 6 1 36.62 4.43 6 -6 1 32.28 4.34 6 -6 1 36.32 4.97 6 6 2 164.34 9.93 6 6 2 197.78 11.23 6 -6 2 178.73 10.62 6 -6 2 190.68 10.54 6 -6 3 4.49 2.03 6 6 3 4.28 2.14 6 6 3 2.33 1.33 6 -6 3 2.36 0.65 6 6 4 104.92 8.11 6 6 4 110.12 8.58 6 -6 4 99.09 7.71 6 -6 4 95.24 7.91 6 6 5 23.06 3.78 6 6 5 27.34 4.23 6 -6 5 26.27 4.04 6 -6 5 26.90 4.01 6 -6 6 -0.05 0.91 6 6 6 0.93 1.35 6 6 6 0.52 1.01 6 -6 6 1.61 1.86 6 6 7 46.77 5.67 6 6 7 37.16 5.00 6 -6 7 44.94 5.47 6 -6 7 38.99 4.89 6 6 8 233.02 12.54 6 6 8 213.01 11.92 6 -6 8 224.18 11.77 6 -6 8 218.47 11.87 6 6 9 19.11 3.79 6 6 9 16.82 3.40 6 -6 9 12.95 2.60 6 -6 10 4.77 2.23 6 6 10 0.51 1.25 6 6 10 1.71 2.06 6 -6 10 3.37 2.33 6 6 11 20.87 3.60 6 -6 11 16.89 3.71 6 -6 11 22.15 4.13 6 6 11 22.50 3.97 6 6 12 90.59 8.24 6 -6 12 75.85 7.18 6 -6 12 87.66 7.80 6 6 12 106.84 8.73 6 -6 13 5.75 2.22 6 6 13 10.47 3.05 6 6 13 12.07 3.21 6 -6 13 6.80 2.38 6 6 14 -0.10 1.03 6 -6 14 0.69 1.50 6 6 14 0.62 1.25 6 6 15 1.86 1.11 6 6 15 2.73 1.75 6 6 16 0.57 1.75 6 6 16 -0.22 1.20 6 6 17 12.17 3.53 6 6 17 14.20 3.46 -6 6 18 83.91 8.56 6 6 18 85.73 8.76 6 6 19 7.97 2.52 -6 6 19 10.72 3.65 6 6 20 2.97 1.44 -6 6 20 1.81 1.72 -6 6 21 14.95 4.09 6 6 21 24.29 4.59 -6 6 22 51.38 7.30 6 6 22 46.94 6.55 -6 6 23 2.75 2.47 6 6 23 0.78 1.36 6 6 24 28.14 5.12 6 6 25 9.43 3.41 6 -7 -23 2.05 1.64 6 -7 -22 -2.56 2.52 6 -7 -21 20.01 4.46 6 -7 -21 14.07 3.49 6 -7 -20 11.49 3.39 6 -7 -20 8.73 3.08 6 -7 -19 2.64 1.83 6 -7 -19 7.55 2.62 6 -7 -18 20.50 4.54 6 -7 -18 24.67 4.77 6 -7 -17 8.25 3.28 6 -7 -17 1.58 1.44 6 -7 -16 7.09 2.84 6 -7 -16 2.40 1.71 6 -7 -15 18.20 3.89 6 7 -15 10.81 3.02 6 -7 -15 12.01 3.64 6 7 -14 3.37 1.58 6 -7 -14 8.28 3.09 6 -7 -14 6.94 2.75 6 -7 -13 17.79 4.12 6 7 -13 16.44 3.93 6 -7 -13 23.78 4.53 6 7 -12 10.65 3.03 6 -7 -12 10.57 3.20 6 -7 -12 9.64 3.26 6 -7 -11 3.73 2.57 6 7 -11 5.38 2.55 6 -7 -11 8.01 2.46 6 -7 -10 23.73 4.28 6 7 -10 30.25 4.77 6 -7 -10 26.79 4.71 6 7 -9 4.75 2.02 -6 7 -9 6.10 2.40 6 -7 -9 4.70 2.06 6 -7 -9 3.66 1.38 6 -7 -8 49.60 6.11 6 7 -8 54.16 6.16 -6 7 -8 40.00 5.36 6 -7 -8 51.17 6.10 6 7 -7 12.94 3.11 -6 7 -7 6.05 2.59 6 -7 -7 11.13 3.54 6 -7 -7 10.16 3.37 6 7 -6 6.32 2.23 6 7 -6 5.94 2.29 -6 7 -6 0.63 1.31 6 -7 -6 6.64 2.60 6 -7 -6 5.09 2.12 6 7 -5 11.08 2.83 6 7 -5 12.90 3.01 6 -7 -5 16.89 3.83 6 -7 -5 15.58 3.80 -6 7 -5 16.55 3.40 6 7 -4 51.73 5.79 6 7 -4 52.18 6.08 -6 7 -4 51.50 6.17 6 -7 -4 44.89 5.75 6 -7 -4 64.62 6.91 6 -7 -3 21.76 3.83 6 7 -3 19.05 3.97 -6 7 -3 15.37 3.22 6 7 -3 22.53 3.89 6 -7 -3 27.28 4.29 6 7 -2 70.58 6.78 6 7 -2 75.65 7.37 -6 7 -2 70.22 7.02 6 -7 -2 59.83 6.61 6 -7 -2 86.69 7.71 6 -7 -1 4.35 1.80 6 7 -1 12.63 3.07 6 7 -1 3.27 2.14 -6 7 -1 8.52 2.48 6 -7 -1 6.28 2.46 6 -7 0 1.07 1.28 6 7 0 1.26 1.36 6 7 0 3.43 2.27 6 -7 0 4.89 2.57 -6 7 0 4.25 2.59 -6 7 1 7.48 2.65 6 -7 1 2.90 2.06 6 7 1 8.36 2.70 6 7 1 9.99 2.42 6 -7 1 6.94 2.33 6 7 2 69.18 6.90 6 7 2 63.13 6.42 -6 7 2 64.25 7.04 6 -7 2 74.29 7.07 6 -7 2 78.72 7.40 6 7 3 23.08 3.93 6 7 3 20.22 3.93 -6 7 3 17.79 3.66 6 -7 3 18.86 3.31 6 -7 3 20.83 4.07 6 7 4 59.38 6.58 6 7 4 58.22 6.31 6 -7 4 50.30 5.82 -6 7 4 63.44 6.65 6 -7 4 50.41 6.03 6 -7 5 11.69 3.15 6 7 5 14.30 3.68 -6 7 5 10.16 2.91 6 -7 5 10.01 2.92 6 7 5 12.71 3.09 6 -7 6 1.80 1.19 6 7 6 1.76 1.36 6 -7 6 0.91 0.86 -6 7 6 3.15 2.09 6 -7 7 6.85 2.06 6 7 7 6.98 2.69 6 7 7 11.17 2.92 -6 7 7 14.29 3.27 6 -7 7 9.33 2.81 6 7 8 50.65 6.16 6 7 8 52.51 6.44 -6 7 8 38.74 5.31 6 -7 8 44.44 5.83 6 -7 8 45.85 5.74 6 -7 9 4.98 1.69 6 7 9 2.91 1.77 6 7 9 1.95 1.47 -6 7 9 3.30 1.39 6 -7 9 -0.37 1.78 -6 7 10 24.22 4.72 6 7 10 27.22 4.92 6 -7 10 17.68 3.94 6 7 10 27.45 4.58 6 -7 11 7.94 2.67 -6 7 11 4.49 1.98 6 7 11 4.13 2.36 6 7 11 6.50 2.26 6 -7 12 5.94 2.56 6 7 12 4.81 2.01 6 7 12 10.60 3.16 -6 7 12 5.82 1.44 6 -7 13 20.77 4.09 6 7 13 19.11 4.05 6 7 13 14.38 3.51 -6 7 13 15.65 3.85 6 7 14 5.96 2.50 6 7 14 8.19 3.00 -6 7 14 2.34 2.12 6 7 15 13.98 3.74 -6 7 15 16.79 4.23 6 7 15 11.00 3.41 6 7 16 5.76 2.22 -6 7 16 5.85 2.74 -6 7 17 -1.38 1.74 6 7 17 7.15 2.48 6 7 17 6.37 3.03 6 7 18 19.70 3.94 -6 7 18 21.40 4.93 6 7 18 24.49 4.54 6 7 19 3.06 1.82 -6 7 19 8.66 3.40 -6 7 20 5.19 2.62 6 7 20 6.98 2.93 -6 7 21 19.90 4.58 6 7 21 11.15 3.17 6 7 22 1.28 1.25 -6 7 22 3.52 3.29 6 7 23 7.24 2.90 -6 7 23 4.16 2.48 6 -8 -21 11.85 3.84 6 -8 -20 7.35 2.64 6 -8 -20 8.70 3.63 6 -8 -19 7.40 2.88 6 -8 -19 8.07 2.80 6 -8 -18 25.22 4.81 6 -8 -18 24.01 4.79 6 -8 -17 7.74 2.88 6 -8 -17 5.09 1.38 6 -8 -16 13.34 3.28 6 -8 -16 9.85 2.53 6 -8 -15 10.33 3.24 6 -8 -15 12.51 3.35 6 8 -14 14.36 3.63 6 -8 -14 19.18 3.71 6 -8 -14 16.54 3.75 6 8 -13 39.21 5.65 6 -8 -13 30.24 5.02 6 -8 -13 28.76 5.19 6 8 -12 21.41 4.05 6 -8 -12 23.12 4.34 6 -8 -12 21.32 4.64 6 8 -11 21.86 4.27 6 -8 -11 18.61 3.78 6 -8 -11 14.63 3.78 6 8 -10 4.49 2.23 6 -8 -10 4.88 2.69 6 -8 -10 9.11 2.82 6 8 -9 12.02 3.07 6 -8 -9 10.01 2.59 -6 8 -9 5.55 2.81 6 -8 -9 7.28 2.97 6 -8 -8 65.54 7.29 6 8 -8 60.64 6.78 -6 8 -8 61.91 6.99 6 -8 -8 63.96 7.42 6 -8 -7 29.20 4.89 6 8 -7 23.56 4.35 -6 8 -7 21.12 4.00 6 -8 -7 22.60 4.40 -6 8 -6 6.42 2.54 6 -8 -6 5.44 2.36 6 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3.86 7 -5 -7 43.67 5.21 7 -5 -6 4.97 1.80 7 5 -6 6.63 1.89 7 5 -6 4.84 1.34 7 5 -5 17.88 3.20 7 5 -5 19.45 3.00 7 -5 -5 21.90 3.67 7 -5 -5 21.89 3.71 7 5 -4 33.43 4.39 7 5 -4 33.12 3.96 7 -5 -4 27.66 4.47 7 -5 -4 33.41 4.71 7 5 -3 38.56 4.34 7 5 -3 39.93 4.83 7 -5 -3 32.47 4.45 7 -5 -3 24.45 3.91 7 5 -2 154.92 9.56 7 -5 -2 146.79 9.48 7 5 -2 174.88 9.50 7 -5 -2 186.59 10.76 7 -5 -1 10.77 3.08 7 5 -1 6.77 2.04 7 5 -1 4.80 1.77 7 -5 -1 6.94 2.09 7 -5 0 1.94 1.73 7 5 0 -0.53 1.58 7 5 0 0.73 1.51 7 -5 0 1.41 1.34 7 -5 1 8.24 2.40 7 5 1 12.01 3.09 7 -5 1 8.46 2.20 7 5 1 9.17 2.41 7 5 2 173.00 10.19 7 5 2 161.97 9.56 7 -5 2 169.29 10.13 7 -5 2 165.00 9.90 7 5 3 32.97 4.60 7 -5 3 29.31 4.10 7 5 3 36.66 4.65 7 -5 3 36.85 4.85 7 -5 4 23.61 3.84 7 5 4 32.29 4.52 7 -5 4 25.00 3.93 7 5 4 33.95 4.47 7 -5 5 20.72 3.78 7 5 5 18.55 3.59 7 -5 5 21.49 3.78 7 5 5 17.76 3.17 7 5 6 8.59 2.42 7 -5 6 9.15 2.31 7 -5 6 8.73 2.33 7 5 6 14.17 2.93 7 -5 7 37.28 4.81 7 5 7 47.82 5.64 7 -5 7 38.00 4.85 7 5 7 35.14 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8 3 5 6.09 2.16 8 3 5 5.54 1.74 8 -3 5 3.56 1.55 8 3 6 17.28 2.88 8 3 6 13.42 3.15 8 -3 6 14.62 2.72 8 3 7 48.95 4.91 8 -3 7 48.82 5.07 8 3 7 51.75 5.42 8 3 8 30.96 3.70 8 -3 8 32.57 4.23 8 3 8 27.77 4.26 8 3 9 32.22 4.03 8 -3 9 34.02 4.20 8 3 9 37.51 5.07 8 3 10 26.61 3.63 8 -3 10 30.69 4.33 8 3 10 24.80 4.20 8 3 11 24.41 3.38 8 3 11 20.08 3.77 8 -3 11 26.04 3.90 8 3 12 1.32 1.58 8 3 12 1.26 1.04 8 -3 12 2.59 1.05 8 3 13 21.68 3.14 8 3 13 27.37 4.49 8 -3 13 18.17 3.42 8 3 14 28.73 3.88 8 3 14 22.68 4.11 8 -3 14 28.03 4.58 8 3 15 28.35 3.91 8 3 15 26.46 4.08 8 -3 15 29.52 4.39 8 3 16 61.94 6.58 8 -3 16 49.86 5.91 8 3 17 68.87 7.60 8 -3 17 77.02 7.46 8 -3 18 7.22 1.82 8 3 18 8.78 2.73 8 -3 19 5.42 2.65 8 3 19 10.57 3.11 8 -3 20 0.82 1.33 8 3 20 3.26 2.51 8 3 21 3.86 2.20 8 3 22 2.29 1.80 8 3 23 2.31 1.56 8 3 24 3.77 2.28 8 3 25 2.39 1.76 8 3 26 1.87 1.62 8 -4 -26 3.44 2.31 8 -4 -25 12.88 3.74 8 -4 -24 29.48 5.04 8 -4 -23 2.24 1.39 8 -4 -22 13.84 3.62 8 -4 -21 29.39 5.11 8 -4 -20 0.53 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5.80 8 4 -4 102.94 7.50 8 -4 -4 104.35 7.83 8 4 -3 34.99 4.61 8 4 -3 33.17 4.09 8 -4 -3 37.23 4.86 8 4 -3 37.65 3.58 8 -4 -3 41.47 5.09 8 -4 -2 193.65 10.62 8 4 -2 187.97 10.42 8 4 -2 183.02 9.46 8 -4 -2 177.27 10.33 8 4 -2 194.15 8.32 8 -4 -1 372.81 14.65 8 4 -1 354.07 13.89 8 4 -1 367.19 13.44 8 -4 -1 341.17 14.45 8 4 0 47.56 5.27 8 -4 0 38.10 4.91 8 4 0 43.19 4.70 8 -4 0 41.32 5.06 8 4 1 349.36 13.72 8 -4 1 346.88 14.15 8 4 1 349.03 13.50 8 -4 1 332.38 14.16 8 4 2 190.74 10.37 8 -4 2 208.83 10.90 8 4 2 193.30 10.26 8 -4 2 194.12 10.69 8 4 3 31.97 4.40 8 -4 3 32.35 4.42 8 4 3 38.15 4.60 8 -4 3 31.15 4.22 8 4 4 104.72 7.60 8 -4 4 97.41 7.41 8 4 4 117.72 8.03 8 -4 4 110.68 8.17 8 4 5 222.31 11.13 8 -4 5 222.81 11.37 8 4 5 203.39 10.67 8 -4 5 218.90 11.46 8 4 6 17.25 3.48 8 4 6 11.61 2.71 8 -4 6 10.58 2.91 8 -4 6 20.01 3.32 8 4 7 70.17 6.34 8 -4 7 60.15 6.15 8 4 7 70.80 6.48 8 -4 7 59.59 6.14 8 4 8 12.94 2.95 8 4 8 5.63 2.11 8 -4 8 8.81 2.70 8 4 9 22.80 3.96 8 -4 9 22.38 3.75 8 4 9 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1.91 10 -5 12 1.24 1.75 10 5 13 1.49 1.89 10 5 13 0.01 1.47 10 -5 13 -1.04 1.23 10 5 14 -0.12 1.29 10 5 14 1.49 1.36 10 -5 14 1.61 1.75 10 5 15 7.45 2.58 10 5 15 14.13 3.48 10 -5 15 18.46 3.87 10 5 16 7.28 2.83 10 5 16 4.34 1.39 10 -5 16 6.91 2.46 10 -5 17 0.64 1.88 10 5 17 2.18 2.59 10 -5 18 2.61 2.14 10 5 18 -0.15 1.39 10 5 19 -1.16 1.68 10 5 20 3.10 2.67 10 5 21 3.68 1.87 10 5 22 0.62 1.42 10 5 23 2.97 2.27 10 -6 -22 10.34 2.99 10 -6 -21 20.87 4.82 10 -6 -20 26.11 5.45 10 -6 -19 12.06 4.06 10 -6 -19 5.92 2.73 10 -6 -18 27.78 5.06 10 -6 -18 23.78 4.96 10 6 -17 26.76 4.92 10 -6 -17 27.64 5.37 10 -6 -17 25.18 5.21 10 -6 -16 22.03 4.82 10 -6 -16 29.18 5.23 10 6 -16 29.65 5.25 10 -6 -15 61.09 7.50 10 -6 -15 57.00 6.94 10 6 -15 54.00 6.45 10 -6 -14 44.60 6.58 10 -6 -14 29.19 5.40 10 6 -14 38.00 5.68 10 6 -13 20.81 4.11 10 -6 -13 27.06 4.96 10 -6 -13 27.09 4.97 10 -6 -12 20.52 4.66 10 6 -12 25.81 4.71 10 -6 -12 21.40 4.63 10 -6 -11 25.58 5.03 10 6 -11 28.63 5.04 10 -6 -11 19.88 3.85 10 -6 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3.97 10 -6 4 39.04 5.66 10 -6 4 34.51 5.31 10 -6 5 54.90 6.46 10 6 5 47.73 5.89 10 6 5 49.37 6.15 10 -6 5 45.40 6.27 10 6 6 19.43 4.11 10 6 6 19.22 3.67 10 -6 6 19.42 3.90 10 -6 6 23.17 4.45 10 6 7 8.74 2.83 10 6 7 11.12 2.75 10 -6 7 11.85 2.47 10 -6 7 9.00 2.81 10 -6 8 35.53 5.44 10 6 8 39.57 5.49 10 6 8 35.84 5.21 10 -6 8 30.81 5.07 10 -6 9 30.18 5.05 10 6 9 42.35 5.89 10 6 9 35.02 5.27 10 -6 9 28.14 4.86 10 6 10 19.61 4.04 10 -6 10 22.82 4.32 10 6 10 25.10 4.80 10 -6 10 24.89 4.73 10 -6 11 31.61 5.38 10 6 11 21.01 4.06 10 6 11 21.94 4.19 10 -6 11 31.37 5.30 10 6 12 21.77 4.17 10 6 12 20.58 3.92 10 -6 12 17.85 4.30 10 -6 12 27.30 4.87 10 6 13 25.44 5.18 10 6 13 21.23 4.17 10 -6 13 23.68 4.48 10 -6 13 18.79 4.17 10 -6 14 44.71 6.38 10 6 14 38.18 5.92 10 6 14 36.94 5.53 10 -6 14 40.72 6.03 10 -6 15 71.88 8.14 10 6 15 65.79 7.46 10 6 15 61.18 7.55 10 -6 15 61.38 8.03 10 6 16 27.77 4.86 10 6 16 27.39 5.18 10 -6 16 23.49 5.13 10 -6 16 23.86 4.75 10 6 17 27.53 4.83 10 6 18 23.49 4.59 10 6 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57.41 7.47 11 -7 7 57.56 7.05 11 7 8 63.44 7.56 11 7 8 59.47 7.24 11 -7 8 56.55 7.10 11 -7 8 52.54 6.87 11 7 9 22.41 4.54 11 7 9 20.77 4.58 11 -7 9 20.33 4.57 11 -7 9 21.26 5.33 11 7 10 0.66 1.71 11 7 10 5.10 2.33 11 -7 10 8.21 2.67 11 -7 10 -0.38 1.61 11 7 11 4.65 2.72 11 7 11 2.69 1.99 11 -7 11 4.88 2.93 11 -7 11 3.67 1.79 11 7 12 17.29 3.78 11 7 12 14.54 3.82 11 -7 12 20.65 4.64 11 -7 12 15.52 4.51 11 7 13 39.92 6.34 11 -7 13 24.53 5.29 11 7 13 39.47 5.91 11 -7 13 31.96 5.74 11 7 14 27.95 5.36 11 -7 14 28.78 5.45 11 7 14 32.26 5.41 11 7 15 5.31 1.88 11 7 15 5.54 2.59 11 -7 15 7.38 2.82 11 7 16 1.00 1.71 11 7 16 6.61 3.34 11 7 17 6.44 3.38 11 7 18 9.48 3.30 11 8 -15 5.10 2.36 11 -8 -15 0.47 2.14 11 -8 -15 2.62 1.63 11 8 -14 -1.11 1.28 11 -8 -14 0.65 1.39 11 -8 -14 1.46 2.03 11 8 -13 4.69 2.58 11 -8 -13 0.25 1.51 11 -8 -13 1.16 1.64 11 8 -12 0.04 1.67 11 -8 -12 -0.30 1.69 11 -8 -12 0.58 1.43 11 8 -11 3.10 2.15 11 -8 -11 4.72 3.15 11 -8 -11 -0.52 1.64 11 8 -10 0.32 1.35 11 -8 -10 -0.80 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122.56 9.47 12 -4 -7 126.24 10.00 12 -4 -6 39.88 5.85 12 -4 -6 30.01 5.46 12 4 -6 46.52 5.36 12 4 -6 37.90 5.29 12 -4 -5 93.03 8.32 12 -4 -5 102.81 9.14 12 4 -5 88.05 7.46 12 4 -5 79.84 7.50 12 -4 -4 194.29 12.10 12 -4 -4 193.33 12.53 12 4 -4 175.93 10.81 12 4 -4 177.77 11.34 12 -4 -3 123.13 9.67 12 -4 -3 136.10 10.77 12 4 -3 136.42 9.48 12 4 -3 140.79 10.12 12 -4 -2 157.66 10.92 12 -4 -2 180.17 12.07 12 4 -2 171.87 10.80 12 4 -2 159.25 10.66 12 -4 -1 65.81 6.78 12 -4 -1 75.78 7.93 12 4 -1 75.93 7.09 12 4 -1 80.66 7.49 12 4 -1 80.93 7.80 12 4 0 18.69 3.85 12 -4 0 21.12 3.98 12 4 0 19.63 3.74 12 -4 0 16.67 3.73 12 4 0 14.12 3.24 12 4 1 78.57 7.30 12 -4 1 70.79 7.36 12 -4 1 75.12 7.87 12 4 1 66.99 7.01 12 4 2 183.21 11.24 12 -4 2 175.26 11.47 12 -4 2 162.54 11.49 12 4 2 156.12 10.76 12 4 3 150.48 10.26 12 -4 3 144.48 10.38 12 -4 3 155.68 11.18 12 4 3 139.63 10.18 12 4 4 194.37 11.85 12 -4 4 183.22 11.77 12 -4 4 173.66 11.92 12 4 5 93.20 8.24 12 -4 5 90.14 8.44 12 -4 5 89.37 8.36 12 4 5 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5 -18 -0.25 2.00 12 -5 -17 4.65 2.26 12 -5 -17 4.94 2.24 12 5 -17 9.47 2.75 12 -5 -16 1.22 2.36 12 -5 -16 0.33 1.89 12 5 -16 0.74 1.83 12 5 -15 -0.65 1.46 12 -5 -15 -0.66 1.12 12 -5 -15 1.80 2.60 12 5 -14 -0.41 1.04 12 -5 -14 -2.08 1.64 12 -5 -14 0.35 1.05 12 -5 -13 7.33 2.69 12 5 -13 11.79 3.32 12 -5 -13 10.34 3.55 12 5 -12 6.90 2.58 12 -5 -12 3.71 2.05 12 -5 -12 3.73 1.94 12 5 -11 5.59 2.16 12 -5 -11 4.04 2.26 12 -5 -11 6.23 2.86 12 5 -10 14.74 3.42 12 -5 -10 21.03 4.15 12 -5 -10 12.76 3.50 12 5 -9 5.89 1.82 12 -5 -9 9.22 2.97 12 -5 -9 11.69 2.94 12 5 -8 0.15 1.62 12 -5 -8 -0.37 1.28 12 -5 -8 0.97 2.67 12 5 -7 7.00 2.39 12 -5 -7 4.11 1.71 12 -5 -7 2.02 1.45 12 5 -6 0.46 1.37 12 -5 -6 4.17 2.06 12 -5 -6 0.50 1.64 12 5 -5 -0.24 1.30 12 -5 -5 -0.08 1.57 12 5 -5 0.78 1.73 12 -5 -5 -0.21 1.74 12 5 -4 -0.08 1.39 12 -5 -4 0.35 1.29 12 5 -4 -0.85 1.16 12 -5 -4 -0.38 1.52 12 5 -3 7.31 2.58 12 5 -3 17.17 3.33 12 -5 -3 10.47 2.96 12 -5 -3 17.69 4.33 12 -5 -2 29.21 4.69 12 5 -2 25.94 4.26 12 -5 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20 0 -1 14.19 3.99 20 0 0 -0.62 1.91 20 0 0 0.44 1.63 20 0 1 6.39 2.41 20 0 1 6.54 2.66 20 0 2 138.55 11.67 20 0 2 115.40 11.23 20 0 3 1.43 2.09 20 0 3 1.53 1.97 20 0 4 123.57 11.25 20 0 4 119.84 11.91 20 0 5 36.25 6.31 20 0 5 40.49 6.58 20 0 6 1.01 1.33 20 0 6 2.31 1.36 20 0 7 -0.67 1.45 20 0 7 3.56 2.45 20 0 8 83.80 9.12 20 0 8 86.27 9.75 20 -1 -7 -1.45 2.53 20 -1 -7 1.30 2.39 20 1 -7 5.58 5.00 20 -1 -6 -0.56 2.37 20 -1 -6 0.03 2.23 20 1 -6 3.54 3.46 20 -1 -5 5.31 3.71 20 1 -5 0.46 2.12 20 -1 -5 1.72 1.86 20 1 -5 2.68 2.42 20 -1 -4 -1.15 1.84 20 1 -4 0.65 1.95 20 -1 -4 -1.77 2.26 20 1 -4 -1.40 1.74 20 -1 -3 10.49 3.86 20 1 -3 14.10 4.04 20 -1 -3 10.09 2.72 20 1 -3 13.75 4.90 20 -1 -2 1.68 1.35 20 1 -2 0.24 1.57 20 -1 -2 3.06 3.44 20 1 -2 6.93 2.86 20 -1 -1 3.48 2.44 20 1 -1 3.95 2.53 20 -1 -1 0.06 2.13 20 1 -1 5.30 3.32 20 -1 0 0.95 1.18 20 1 0 -0.37 1.66 20 -1 0 0.39 1.93 20 1 0 0.79 2.92 20 -1 1 1.89 2.22 20 1 1 5.71 2.90 20 -1 1 1.04 1.27 20 1 1 0.59 2.39 20 -1 2 4.34 2.90 20 1 2 5.92 3.15 20 -1 2 1.93 2.44 20 1 2 3.77 3.06 20 -1 3 13.97 3.98 20 1 3 6.04 2.64 20 -1 3 8.18 3.24 20 1 3 6.67 2.95 20 -1 4 0.27 1.21 20 1 4 -0.64 1.61 20 -1 4 -1.60 2.17 20 1 4 1.77 2.47 20 -1 5 2.04 1.46 20 1 5 0.76 1.41 20 1 5 2.32 1.33 20 -1 6 3.57 2.53 20 1 6 -0.60 1.68 20 -1 6 1.93 1.95 20 1 6 1.14 2.74 20 -1 7 0.68 1.61 20 1 7 0.69 1.41 20 -1 7 0.99 1.84 20 1 7 5.56 3.94 20 -2 -6 4.38 2.06 20 -2 -6 6.89 3.34 20 -2 -5 -1.56 1.21 20 -2 -5 3.18 2.46 20 -2 -4 14.57 4.27 20 -2 -4 8.31 3.46 20 -2 -3 1.65 2.26 20 2 -3 1.88 1.53 20 -2 -3 -1.55 1.80 20 -2 -2 43.26 7.07 20 2 -2 37.55 6.64 20 -2 -2 45.48 7.12 20 2 -2 55.09 7.78 20 -2 -1 5.52 3.15 20 2 -1 3.36 2.70 20 -2 -1 3.41 2.56 20 2 -1 -2.09 1.86 20 2 -1 7.70 3.30 20 -2 0 1.84 2.08 20 2 0 0.29 1.65 20 -2 0 -1.49 2.35 20 2 0 -3.49 3.06 20 2 0 1.65 1.77 20 -2 1 0.47 1.86 20 2 1 4.53 3.03 20 -2 1 4.21 2.81 20 2 1 3.90 2.95 20 2 1 10.67 3.77 20 -2 2 47.94 7.43 20 2 2 45.44 7.39 20 -2 2 48.11 7.38 20 2 2 47.19 7.41 20 2 2 39.13 6.66 20 -2 3 2.34 2.23 20 -2 3 2.04 1.59 20 2 3 3.66 2.53 20 2 3 2.67 3.24 20 2 3 2.44 3.22 20 -2 4 13.29 3.67 20 -2 4 17.71 3.91 20 2 4 3.83 2.31 20 2 4 6.46 2.36 20 2 4 9.88 3.67 20 -2 5 0.23 1.50 20 -2 5 2.88 2.16 20 2 5 1.61 1.59 20 2 5 -0.99 1.46 20 2 5 2.67 2.51 20 -2 6 6.67 3.02 20 -2 6 8.44 3.52 20 2 6 8.65 3.48 20 2 6 4.40 2.32 20 2 6 3.25 2.98 20 -3 0 2.17 1.90 20 -3 0 -0.18 2.47 20 3 0 -2.49 1.93 20 3 0 0.11 1.40 0 0 0 0.00 0.00 TITL 007_250K_SulfamerazineF1_ in Pna2(1) REM Pna2(1) (#33, found as Pbn2(1) in ba-c setting) CELL 0.68890 14.488403 8.204798 21.916675 90.0000 90.0000 90.0000 ZERR 8.00 0.000141 0.000087 0.000319 0.0000 0.0000 0.0000 LATT -1 SYMM -x,-y, z+1/2 SYMM x+1/2,-y+1/2, z SYMM -x+1/2, y+1/2, z+1/2 SFAC C H N O S UNIT 88.00 96.00 32.00 16.00 8.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 47558