# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_k13003sx _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C14 H13 N S' _chemical_formula_sum 'C14 H13 N S' _chemical_formula_weight 227.31 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 7.7668(1) _cell_length_b 13.4614(3) _cell_length_c 21.3473(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2231.90(7) _cell_formula_units_Z 8 _cell_measurement_temperature 90.0(2) _cell_measurement_reflns_used 2934 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.353 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 960 _exptl_absorpt_coefficient_mu 0.258 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.934 _exptl_absorpt_correction_T_max 0.948 _exptl_absorpt_process_details 'Scalepack (Otwinowski & Minor, 1997) and XABS2 (Parkin, Moezzi & Hope, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90.0(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\w scans at fixed \c = 55\%' _diffrn_detector_area_resol_mean 9.1 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _diffrn_reflns_number 4759 _diffrn_reflns_av_R_equivalents 0.0235 _diffrn_reflns_av_sigmaI/netI 0.0324 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 27.49 _reflns_number_total 2557 _reflns_number_gt 2003 _reflns_threshold_expression >2\s(I) _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_cell_refinement 'SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'XP in SHELXTL (Sheldrick, 2008)' _computing_publication_material ; SHELX-97 (Sheldrick, 2008) and local procedures ; _refine_special_details ; Refinement of F^2^ against all reflections. The weighted R-value wR and goodness of fit S are based on F^2^. Conventional R-values R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-values based on F^2^ are statistically about twice as large as those based on F, and R-values based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+0.6983P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2557 _refine_ls_number_parameters 146 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0526 _refine_ls_R_factor_gt 0.0366 _refine_ls_wR_factor_ref 0.1021 _refine_ls_wR_factor_gt 0.0946 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.055 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.54364(5) -0.03650(3) 0.190611(18) 0.01850(13) Uani 1 1 d . . . N1 N 0.25906(17) 0.03506(9) 0.11069(6) 0.0160(3) Uani 1 1 d . . . C1 C 0.34712(19) 0.11306(11) 0.14185(7) 0.0158(3) Uani 1 1 d . . . C2 C 0.3004(2) 0.21306(11) 0.13579(7) 0.0175(3) Uani 1 1 d . . . H2 H 0.2059 0.2309 0.1099 0.021 Uiso 1 1 calc R . . C3 C 0.3917(2) 0.28645(12) 0.16761(7) 0.0204(3) Uani 1 1 d . . . H3 H 0.3561 0.3538 0.1644 0.025 Uiso 1 1 calc R . . C4 C 0.5341(2) 0.26242(12) 0.20391(7) 0.0208(4) Uani 1 1 d . . . H4 H 0.5968 0.3130 0.2250 0.025 Uiso 1 1 calc R . . C5 C 0.5839(2) 0.16377(12) 0.20911(7) 0.0183(3) Uani 1 1 d . . . H5 H 0.6829 0.1469 0.2330 0.022 Uiso 1 1 calc R . . C6 C 0.4898(2) 0.08968(11) 0.17964(7) 0.0164(3) Uani 1 1 d . . . C7 C 0.5043(2) -0.07700(11) 0.11326(7) 0.0171(3) Uani 1 1 d . . . C8 C 0.6088(2) -0.14859(11) 0.08575(8) 0.0198(3) Uani 1 1 d . . . H8 H 0.7066 -0.1730 0.1076 0.024 Uiso 1 1 calc R . . C9 C 0.5704(2) -0.18461(12) 0.02627(8) 0.0214(4) Uani 1 1 d . . . H9 H 0.6395 -0.2349 0.0078 0.026 Uiso 1 1 calc R . . C10 C 0.4303(2) -0.14638(11) -0.00575(7) 0.0194(3) Uani 1 1 d . . . H10 H 0.4037 -0.1708 -0.0464 0.023 Uiso 1 1 calc R . . C11 C 0.3283(2) -0.07296(11) 0.02060(7) 0.0171(3) Uani 1 1 d . . . H11 H 0.2346 -0.0463 -0.0026 0.021 Uiso 1 1 calc R . . C12 C 0.3621(2) -0.03781(10) 0.08096(7) 0.0155(3) Uani 1 1 d . . . C13 C 0.0871(2) 0.05450(12) 0.08505(7) 0.0191(3) Uani 1 1 d . . . H13A H 0.0465 -0.0053 0.0624 0.023 Uiso 1 1 calc R . . H13B H 0.0944 0.1097 0.0545 0.023 Uiso 1 1 calc R . . C14 C -0.0428(2) 0.08121(13) 0.13548(7) 0.0221(4) Uani 1 1 d . . . H14A H -0.0462 0.0284 0.1671 0.033 Uiso 1 1 calc R . . H14B H -0.1571 0.0886 0.1166 0.033 Uiso 1 1 calc R . . H14C H -0.0091 0.1439 0.1554 0.033 Uiso 1 1 calc R . . 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 0.0208(2) 0.0180(2) 0.0167(2) 0.00250(15) -0.00192(16) 0.00112(15) N1 0.0145(6) 0.0175(6) 0.0161(6) -0.0017(5) -0.0006(5) 0.0000(5) C1 0.0153(8) 0.0191(8) 0.0130(7) -0.0009(6) 0.0031(6) -0.0007(6) C2 0.0166(8) 0.0213(8) 0.0145(7) 0.0003(6) 0.0015(6) 0.0024(6) C3 0.0232(8) 0.0187(8) 0.0193(8) -0.0009(7) 0.0023(7) 0.0018(7) C4 0.0214(9) 0.0221(8) 0.0188(8) -0.0047(6) 0.0024(7) -0.0016(7) C5 0.0163(8) 0.0246(8) 0.0139(7) -0.0009(6) 0.0009(6) 0.0011(7) C6 0.0179(8) 0.0181(7) 0.0131(7) 0.0014(6) 0.0038(6) 0.0021(6) C7 0.0177(8) 0.0162(7) 0.0174(7) 0.0021(6) 0.0007(6) -0.0021(6) C8 0.0165(8) 0.0185(7) 0.0243(8) 0.0037(7) 0.0018(7) 0.0003(6) C9 0.0204(8) 0.0183(7) 0.0255(8) -0.0006(7) 0.0066(7) 0.0007(7) C10 0.0210(8) 0.0188(7) 0.0185(7) -0.0015(6) 0.0046(7) -0.0041(6) C11 0.0161(8) 0.0173(7) 0.0180(7) 0.0013(6) 0.0008(6) -0.0019(6) C12 0.0146(8) 0.0147(7) 0.0172(7) 0.0009(6) 0.0028(6) -0.0024(6) C13 0.0147(8) 0.0240(8) 0.0184(8) -0.0022(7) -0.0026(6) 0.0009(6) C14 0.0159(8) 0.0299(9) 0.0205(8) -0.0019(7) 0.0008(6) 0.0010(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C6 1.7649(16) . ? S1 C7 1.7654(16) . ? N1 C12 1.4163(19) . ? N1 C1 1.4188(19) . ? N1 C13 1.467(2) . ? C1 C2 1.400(2) . ? C1 C6 1.406(2) . ? C2 C3 1.393(2) . ? C2 H2 0.9500 . ? C3 C4 1.389(2) . ? C3 H3 0.9500 . ? C4 C5 1.388(2) . ? C4 H4 0.9500 . ? C5 C6 1.388(2) . ? C5 H5 0.9500 . ? C7 C8 1.390(2) . ? C7 C12 1.405(2) . ? C8 C9 1.392(2) . ? C8 H8 0.9500 . ? C9 C10 1.384(2) . ? C9 H9 0.9500 . ? C10 C11 1.386(2) . ? C10 H10 0.9500 . ? C11 C12 1.398(2) . ? C11 H11 0.9500 . ? C13 C14 1.519(2) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? 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 C6 S1 C7 97.59(7) . . ? C12 N1 C1 116.76(12) . . ? C12 N1 C13 118.10(12) . . ? C1 N1 C13 118.81(12) . . ? C2 C1 C6 118.19(14) . . ? C2 C1 N1 122.90(13) . . ? C6 C1 N1 118.89(14) . . ? C3 C2 C1 120.32(15) . . ? C3 C2 H2 119.8 . . ? C1 C2 H2 119.8 . . ? C4 C3 C2 120.82(15) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C5 C4 C3 119.32(15) . . ? C5 C4 H4 120.3 . . ? C3 C4 H4 120.3 . . ? C6 C5 C4 120.31(15) . . ? C6 C5 H5 119.8 . . ? C4 C5 H5 119.8 . . ? C5 C6 C1 120.96(14) . . ? C5 C6 S1 120.44(12) . . ? C1 C6 S1 118.58(12) . . ? C8 C7 C12 120.78(14) . . ? C8 C7 S1 120.57(12) . . ? C12 C7 S1 118.62(12) . . ? C7 C8 C9 120.14(15) . . ? C7 C8 H8 119.9 . . ? C9 C8 H8 119.9 . . ? C10 C9 C8 119.32(15) . . ? C10 C9 H9 120.3 . . ? C8 C9 H9 120.3 . . ? C9 C10 C11 120.93(15) . . ? C9 C10 H10 119.5 . . ? C11 C10 H10 119.5 . . ? C10 C11 C12 120.55(14) . . ? C10 C11 H11 119.7 . . ? C12 C11 H11 119.7 . . ? C11 C12 C7 118.24(14) . . ? C11 C12 N1 122.78(14) . . ? C7 C12 N1 118.98(13) . . ? N1 C13 C14 112.50(13) . . ? N1 C13 H13A 109.1 . . ? C14 C13 H13A 109.1 . . ? N1 C13 H13B 109.1 . . ? C14 C13 H13B 109.1 . . ? H13A C13 H13B 107.8 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 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 C12 N1 C1 C2 134.61(15) . . . . ? C13 N1 C1 C2 -17.0(2) . . . . ? C12 N1 C1 C6 -44.16(18) . . . . ? C13 N1 C1 C6 164.28(13) . . . . ? C6 C1 C2 C3 -1.3(2) . . . . ? N1 C1 C2 C3 179.96(14) . . . . ? C1 C2 C3 C4 2.4(2) . . . . ? C2 C3 C4 C5 -1.0(2) . . . . ? C3 C4 C5 C6 -1.6(2) . . . . ? C4 C5 C6 C1 2.8(2) . . . . ? C4 C5 C6 S1 -175.53(12) . . . . ? C2 C1 C6 C5 -1.3(2) . . . . ? N1 C1 C6 C5 177.51(14) . . . . ? C2 C1 C6 S1 177.04(11) . . . . ? N1 C1 C6 S1 -4.14(19) . . . . ? C7 S1 C6 C5 -141.65(13) . . . . ? C7 S1 C6 C1 40.00(13) . . . . ? C6 S1 C7 C8 143.09(13) . . . . ? C6 S1 C7 C12 -39.00(13) . . . . ? C12 C7 C8 C9 -1.9(2) . . . . ? S1 C7 C8 C9 175.93(12) . . . . ? C7 C8 C9 C10 1.8(2) . . . . ? C8 C9 C10 C11 0.0(2) . . . . ? C9 C10 C11 C12 -1.7(2) . . . . ? C10 C11 C12 C7 1.6(2) . . . . ? C10 C11 C12 N1 -178.20(13) . . . . ? C8 C7 C12 C11 0.2(2) . . . . ? S1 C7 C12 C11 -177.70(11) . . . . ? C8 C7 C12 N1 -179.97(13) . . . . ? S1 C7 C12 N1 2.13(19) . . . . ? C1 N1 C12 C11 -134.88(15) . . . . ? C13 N1 C12 C11 16.9(2) . . . . ? C1 N1 C12 C7 45.30(19) . . . . ? C13 N1 C12 C7 -162.94(13) . . . . ? C12 N1 C13 C14 146.16(14) . . . . ? C1 N1 C13 C14 -62.66(17) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.315 _refine_diff_density_min -0.310 _refine_diff_density_rms 0.057 _database_code_depnum_ccdc_archive 'CCDC 963734' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_k13131 _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H17 N S' _chemical_formula_sum 'C16 H17 N S' _chemical_formula_weight 255.36 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' 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 62 _space_group_name_H-M_alt 'P n m a' _space_group_name_Hall '-P 2ac 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+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' _cell_length_a 11.0824(1) _cell_length_b 13.7811(2) _cell_length_c 8.6341(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1318.67(4) _cell_formula_units_Z 4 _cell_measurement_temperature 90.0(2) _cell_measurement_reflns_used 1763 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_density_meas . _exptl_crystal_density_method . _exptl_crystal_density_diffrn 1.286 _exptl_crystal_F_000 544 _exptl_transmission_factor_min . _exptl_transmission_factor_max . _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.180 _exptl_absorpt_coefficient_mu 0.226 _shelx_estimated_absorpt_T_min 0.935 _shelx_estimated_absorpt_T_max 0.960 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min . _exptl_absorpt_correction_T_max . _exptl_absorpt_process_details . _exptl_special_details ; The crystal was mounted with polyisobutene oil on the tip of a fine glass fibre, fastened in a copper mounting pin with electrical solder. It was placed directly into the cold stream of a liquid nitrogen based cryostat, according to published methods (Hope, 1994; Parkin & Hope, 1998). Diffraction data were collected with the crystal at 90K, which is standard practice in this laboratory for the majority of flash-cooled crystals. ; _diffrn_ambient_temperature 90.0(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed-tube' _diffrn_measurement_device_type 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\f and \w scans at fixed \c = 55\%' _diffrn_detector_area_resol_mean 9.1 _diffrn_reflns_number 2853 _diffrn_reflns_av_unetI/netI 0.0197 _diffrn_reflns_av_R_equivalents 0.0126 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.784 _diffrn_reflns_theta_max 27.482 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 1575 _reflns_number_gt 1356 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_cell_refinement 'SCALEPACK (Otwinowski & Minor, 2006)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 2006)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2008)' _computing_molecular_graphics 'XP in SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)' _refine_special_details ; Refinement progress was checked using routines in Platon (Spek, 2009), by the R-tensor (Parkin, 2000), and with the IUCr utility checkCIF. ; _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^)+(0.0665P)^2^+0.5029P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 1575 _refine_ls_number_parameters 90 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0456 _refine_ls_R_factor_gt 0.0382 _refine_ls_wR_factor_ref 0.1106 _refine_ls_wR_factor_gt 0.1056 _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_restrained_S_all 1.069 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.47889(14) 0.2500 0.28417(19) 0.0193(4) Uani 1 2 d S T P . . S1 S 0.61147(4) 0.2500 0.58856(5) 0.02105(18) Uani 1 2 d S T P . . C1 C 0.53472(12) 0.16108(9) 0.32189(16) 0.0188(3) Uani 1 1 d . . . . . C2 C 0.51917(12) 0.07656(10) 0.23421(16) 0.0224(3) Uani 1 1 d . . . . . H2 H 0.4690 0.0782 0.1450 0.027 Uiso 1 1 calc R U . . . C3 C 0.57553(13) -0.00957(10) 0.27506(17) 0.0239(3) Uani 1 1 d . . . . . H3 H 0.5613 -0.0659 0.2144 0.029 Uiso 1 1 calc R U . . . C4 C 0.65243(12) -0.01609(10) 0.40228(17) 0.0219(3) Uani 1 1 d . . . . . C5 C 0.66618(12) 0.06732(10) 0.49199(16) 0.0206(3) Uani 1 1 d . . . . . H5 H 0.7175 0.0655 0.5800 0.025 Uiso 1 1 calc R U . . . C6 C 0.60664(11) 0.15296(10) 0.45575(16) 0.0183(3) Uani 1 1 d . . . . . C7 C 0.71678(14) -0.10930(11) 0.44281(19) 0.0277(3) Uani 1 1 d . . . . . H7A H 0.7890 -0.1160 0.3782 0.042 Uiso 1 1 calc R U . . . H7B H 0.6628 -0.1644 0.4243 0.042 Uiso 1 1 calc R U . . . H7C H 0.7403 -0.1080 0.5522 0.042 Uiso 1 1 calc R U . . . C8 C 0.39344(18) 0.2500 0.1543(2) 0.0234(4) Uani 1 2 d S T P . . H8A H 0.3411 0.3079 0.1634 0.028 Uiso 0.5 1 calc R U P . . H8B H 0.3411 0.1921 0.1634 0.028 Uiso 0.5 1 calc R U P . . C9 C 0.4512(2) 0.2500 -0.0067(3) 0.0295(5) Uani 1 2 d S T P . . H9A H 0.3882 0.2564 -0.0856 0.044 Uiso 0.5 1 calc R U P A -1 H9B H 0.4950 0.1890 -0.0225 0.044 Uiso 0.5 1 calc R U P A -1 H9C H 0.5075 0.3046 -0.0151 0.044 Uiso 0.5 1 calc R U P A -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0201(8) 0.0165(8) 0.0214(8) 0.000 -0.0038(6) 0.000 S1 0.0264(3) 0.0172(3) 0.0195(3) 0.000 -0.00259(17) 0.000 C1 0.0174(6) 0.0171(6) 0.0219(6) 0.0014(5) 0.0014(5) -0.0013(5) C2 0.0228(6) 0.0219(7) 0.0225(7) -0.0013(5) -0.0009(5) -0.0029(5) C3 0.0269(7) 0.0177(6) 0.0272(7) -0.0025(5) 0.0035(6) -0.0022(6) C4 0.0202(7) 0.0178(6) 0.0278(7) 0.0022(5) 0.0052(5) 0.0005(5) C5 0.0176(6) 0.0202(7) 0.0239(6) 0.0030(5) 0.0012(5) 0.0002(5) C6 0.0179(6) 0.0160(6) 0.0209(6) -0.0005(5) 0.0014(5) -0.0022(5) C7 0.0286(7) 0.0183(7) 0.0362(8) 0.0005(6) 0.0027(6) 0.0026(6) C8 0.0219(10) 0.0216(10) 0.0266(10) 0.000 -0.0064(8) 0.000 C9 0.0357(12) 0.0285(11) 0.0244(10) 0.000 -0.0073(9) 0.000 _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 N1 C1 1.4109(15) . ? N1 C1 1.4109(15) 8_565 ? N1 C8 1.468(2) . ? S1 C6 1.7624(14) 8_565 ? S1 C6 1.7624(14) . ? C1 C2 1.3999(19) . ? C1 C6 1.4084(19) . ? C2 C3 1.387(2) . ? C2 H2 0.9500 . ? C3 C4 1.393(2) . ? C3 H3 0.9500 . ? C4 C5 1.3945(19) . ? C4 C7 1.5104(19) . ? C5 C6 1.3878(19) . ? C5 H5 0.9500 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C9 1.530(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? 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 C1 N1 C1 120.58(15) . 8_565 ? C1 N1 C8 117.34(8) . . ? C1 N1 C8 117.34(8) 8_565 . ? C6 S1 C6 98.71(9) 8_565 . ? C2 C1 C6 116.57(12) . . ? C2 C1 N1 122.95(12) . . ? C6 C1 N1 120.44(12) . . ? C3 C2 C1 121.28(13) . . ? C3 C2 H2 119.4 . . ? C1 C2 H2 119.4 . . ? C2 C3 C4 122.08(13) . . ? C2 C3 H3 119.0 . . ? C4 C3 H3 119.0 . . ? C3 C4 C5 116.85(13) . . ? C3 C4 C7 121.76(13) . . ? C5 C4 C7 121.38(13) . . ? C6 C5 C4 121.58(13) . . ? C6 C5 H5 119.2 . . ? C4 C5 H5 119.2 . . ? C5 C6 C1 121.44(13) . . ? C5 C6 S1 118.95(10) . . ? C1 C6 S1 119.39(10) . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? N1 C8 C9 115.09(17) . . ? N1 C8 H8A 108.5 . . ? C9 C8 H8A 108.5 . . ? N1 C8 H8B 108.5 . . ? C9 C8 H8B 108.5 . . ? H8A C8 H8B 107.5 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 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 C1 N1 C1 C2 -149.87(12) 8_565 . . . ? C8 N1 C1 C2 5.1(2) . . . . ? C1 N1 C1 C6 32.4(2) 8_565 . . . ? C8 N1 C1 C6 -172.57(14) . . . . ? C6 C1 C2 C3 -2.2(2) . . . . ? N1 C1 C2 C3 -179.95(13) . . . . ? C1 C2 C3 C4 -1.6(2) . . . . ? C2 C3 C4 C5 2.9(2) . . . . ? C2 C3 C4 C7 -177.88(13) . . . . ? C3 C4 C5 C6 -0.4(2) . . . . ? C7 C4 C5 C6 -179.60(12) . . . . ? C4 C5 C6 C1 -3.5(2) . . . . ? C4 C5 C6 S1 171.22(10) . . . . ? C2 C1 C6 C5 4.68(19) . . . . ? N1 C1 C6 C5 -177.49(13) . . . . ? C2 C1 C6 S1 -170.01(10) . . . . ? N1 C1 C6 S1 7.82(18) . . . . ? C6 S1 C6 C5 147.94(8) 8_565 . . . ? C6 S1 C6 C1 -37.23(14) 8_565 . . . ? C1 N1 C8 C9 -77.90(13) . . . . ? C1 N1 C8 C9 77.90(13) 8_565 . . . ? _refine_diff_density_max 0.410 _refine_diff_density_min -0.224 _refine_diff_density_rms 0.057 _shelxl_version_number 2013-4 _iucr_refine_instructions_details ; TITL k13131 - Pnma CELL 0.71073 11.0824 13.7811 8.6341 90.0000 90.0000 90.0000 ZERR 4 0.0001 0.0002 0.0002 0.0000 0.0000 0.0000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, 1/2 - Z SYMM - X, 1/2 + Y, - Z SFAC C H N S UNIT 64 68 4 4 TEMP -183 SIZE 0.30 0.25 0.18 REM COLR colourless REM FORM block REM Cell: 1763, 1.00, 27.48 LIST 4 ACTA BOND $H HTAB CONF FMAP 2 PLAN 10 L.S. 8 OMIT -2 55 WGHT 0.066500 0.502900 FVAR 0.23492 N1 3 0.478893 0.250000 0.284166 10.50000 0.02006 0.01654 = 0.02141 0.00000 -0.00380 0.00000 S1 4 0.611468 0.250000 0.588560 10.50000 0.02644 0.01724 = 0.01946 0.00000 -0.00259 0.00000 C1 1 0.534722 0.161080 0.321893 11.00000 0.01737 0.01710 = 0.02195 0.00144 0.00145 -0.00128 C2 1 0.519171 0.076558 0.234212 11.00000 0.02276 0.02186 = 0.02250 -0.00127 -0.00089 -0.00290 AFIX 43 H2 2 0.469041 0.078229 0.145000 11.00000 -1.20000 AFIX 0 C3 1 0.575533 -0.009573 0.275065 11.00000 0.02686 0.01765 = 0.02721 -0.00253 0.00346 -0.00220 AFIX 43 H3 2 0.561252 -0.065913 0.214371 11.00000 -1.20000 AFIX 0 C4 1 0.652425 -0.016088 0.402283 11.00000 0.02017 0.01778 = 0.02777 0.00222 0.00516 0.00047 C5 1 0.666181 0.067323 0.491994 11.00000 0.01764 0.02022 = 0.02389 0.00299 0.00120 0.00024 AFIX 43 H5 2 0.717540 0.065483 0.580038 11.00000 -1.20000 AFIX 0 C6 1 0.606644 0.152960 0.455748 11.00000 0.01788 0.01597 = 0.02091 -0.00054 0.00142 -0.00224 C7 1 0.716784 -0.109300 0.442813 11.00000 0.02865 0.01831 = 0.03617 0.00047 0.00267 0.00259 AFIX 137 H7A 2 0.789009 -0.115951 0.378191 11.00000 -1.50000 H7B 2 0.662809 -0.164426 0.424333 11.00000 -1.50000 H7C 2 0.740291 -0.108003 0.552213 11.00000 -1.50000 AFIX 0 C8 1 0.393442 0.250000 0.154262 10.50000 0.02191 0.02160 = 0.02663 0.00000 -0.00639 0.00000 AFIX 23 H8A 2 0.341105 0.307937 0.163368 10.50000 -1.20000 H8B 2 0.341105 0.192063 0.163367 10.50000 -1.20000 AFIX 0 C9 1 0.451216 0.250000 -0.006696 10.50000 0.03573 0.02848 = 0.02438 0.00000 -0.00731 0.00000 PART -1 AFIX 137 H9A 2 0.388171 0.256364 -0.085635 10.50000 -1.50000 H9B 2 0.495015 0.189018 -0.022452 10.50000 -1.50000 H9C 2 0.507465 0.304618 -0.015090 10.50000 -1.50000 PART 0 AFIX 0 HKLF 4 1 0 1 0 0 0 1 1 0 0 REM k13131 - Pnma REM R1 = 0.0382 for 1356 Fo > 4sig(Fo) and 0.0456 for all 1575 data REM 90 parameters refined using 0 restraints END WGHT 0.0655 0.5172 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.410, deepest hole -0.224, 1-sigma level 0.057 Q1 1 0.5918 0.1577 0.3749 11.00000 0.05 0.32 Q2 1 0.6093 0.1930 0.5117 11.00000 0.05 0.30 Q3 1 0.6596 0.0261 0.4478 11.00000 0.05 0.30 Q4 1 0.6235 -0.0101 0.3270 11.00000 0.05 0.30 Q5 1 0.6750 -0.1427 0.5104 11.00000 0.05 0.26 Q6 1 0.4631 0.2500 0.2431 10.50000 0.05 0.25 Q7 1 0.8365 -0.2500 0.4097 10.50000 0.05 0.25 Q8 1 0.5585 0.2500 0.7040 10.50000 0.05 0.22 Q9 1 0.7267 -0.1495 0.3554 11.00000 0.05 0.22 Q10 1 0.6480 0.1143 0.4574 11.00000 0.05 0.22 ; _shelx_res_checksum 18304 _shelx_hkl_file ; 0 0 1 0.00 0.00 1 0 0 2 15.50 0.20 1 0 0 3 0.00 0.00 1 0 0 4 222.00 3.40 1 0 0 5 0.00 0.00 1 0 0 6 171.40 3.00 1 0 0 7 0.00 0.10 1 0 0 8 252.50 3.80 1 0 0 9 0.00 0.10 1 0 0 10 142.00 2.20 1 0 0 11 0.00 0.10 1 0 0 12 371.50 11.10 1 0 0 13 0.10 0.10 1 0 0 14 7.70 0.30 1 0 0 15 0.00 0.10 1 0 0 16 38.70 2.00 1 0 0 17 -0.40 0.40 1 0 1 0 0.20 0.00 1 0 1 1 0.10 0.00 1 0 1 2 0.10 0.00 1 0 1 3 0.00 0.00 1 0 1 4 0.00 0.00 1 0 1 5 0.00 0.00 1 0 1 6 0.10 0.00 1 0 1 7 0.00 0.00 1 0 1 8 0.00 0.00 1 0 1 9 0.00 0.10 1 0 1 10 0.10 0.10 1 0 1 11 0.10 0.10 1 0 1 12 0.20 0.10 1 0 1 13 0.00 0.10 1 0 1 14 -0.10 0.10 1 0 1 15 -0.20 0.20 1 0 1 16 -0.10 0.20 1 0 1 17 0.10 0.30 1 0 2 0 438.70 8.50 1 0 2 1 157.60 1.60 1 0 2 2 190.30 2.00 1 0 2 3 2.00 0.00 1 0 2 4 157.00 1.60 1 0 2 5 9.10 0.10 1 0 2 6 0.40 0.00 1 0 2 7 9.10 0.10 1 0 2 8 3.30 0.10 1 0 2 9 0.00 0.00 1 0 2 10 63.70 0.90 1 0 2 11 227.90 3.30 1 0 2 12 97.90 1.60 1 0 2 13 4.40 0.20 1 0 2 14 0.30 0.20 1 0 2 15 4.80 0.30 1 0 2 16 0.10 0.20 1 0 2 17 0.40 0.30 1 0 3 0 0.00 0.00 1 0 3 1 0.00 0.00 1 0 3 2 0.00 0.00 1 0 3 3 0.00 0.00 1 0 3 4 0.00 0.00 1 0 3 5 0.00 0.00 1 0 3 6 0.00 0.00 1 0 3 7 0.00 0.00 1 0 3 8 0.00 0.00 1 0 3 9 0.00 0.00 1 0 3 10 0.10 0.00 1 0 3 11 0.00 0.00 1 0 3 12 0.00 0.10 1 0 3 13 0.10 0.10 1 0 3 14 -0.20 0.10 1 0 3 15 -0.30 0.20 1 0 3 16 0.20 0.20 1 0 3 17 0.60 0.40 1 0 4 0 61.10 1.00 1 0 4 1 33.10 0.40 1 0 4 2 15.10 0.20 1 0 4 3 9.10 0.10 1 0 4 4 304.90 3.30 1 0 4 5 196.10 2.20 1 0 4 6 13.50 0.20 1 0 4 7 3.40 0.10 1 0 4 8 79.20 1.00 1 0 4 9 1.60 0.10 1 0 4 10 46.50 0.70 1 0 4 11 0.40 0.10 1 0 4 12 19.20 0.50 1 0 4 13 5.20 0.30 1 0 4 14 0.60 0.20 1 0 4 15 0.80 0.20 1 0 4 16 10.20 0.50 1 0 4 17 12.70 0.70 1 0 5 0 0.00 0.10 1 0 5 1 0.00 0.00 1 0 5 2 0.00 0.00 1 0 5 3 0.10 0.00 1 0 5 4 0.00 0.00 1 0 5 5 0.00 0.00 1 0 5 6 0.10 0.00 1 0 5 7 0.00 0.00 1 0 5 8 0.00 0.00 1 0 5 9 0.10 0.10 1 0 5 10 0.00 0.00 1 0 5 11 0.10 0.10 1 0 5 12 0.10 0.10 1 0 5 13 -0.20 0.10 1 0 5 14 0.00 0.20 1 0 5 15 -0.10 0.20 1 0 5 16 0.00 0.20 1 0 6 0 2.90 0.10 1 0 6 1 79.20 0.90 1 0 6 2 53.10 0.60 1 0 6 3 57.00 0.60 1 0 6 4 7.80 0.10 1 0 6 5 26.90 0.40 1 0 6 6 5.60 0.10 1 0 6 7 139.30 1.80 1 0 6 8 93.90 1.50 1 0 6 9 49.70 1.00 1 0 6 10 2.40 0.10 1 0 6 11 4.70 0.20 1 0 6 12 0.90 0.20 1 0 6 13 12.10 0.60 1 0 6 14 13.70 0.60 1 0 6 15 38.60 1.60 1 0 6 16 0.10 0.30 1 0 7 0 0.00 0.10 1 0 7 1 0.00 0.10 1 0 7 2 0.00 0.10 1 0 7 3 0.10 0.00 1 0 7 4 0.00 0.00 1 0 7 5 0.10 0.00 1 0 7 6 0.10 0.00 1 0 7 7 0.00 0.00 1 0 7 8 -0.10 0.10 1 0 7 9 0.00 0.10 1 0 7 10 0.20 0.10 1 0 7 11 -0.10 0.10 1 0 7 12 -0.10 0.20 1 0 7 13 -0.30 0.30 1 0 7 14 0.00 0.20 1 0 7 15 0.20 0.30 1 0 8 0 23.00 0.50 1 0 8 1 1.20 0.10 1 0 8 2 66.30 0.80 1 0 8 3 128.80 1.50 1 0 8 4 5.50 0.10 1 0 8 5 8.00 0.20 1 0 8 6 30.40 0.50 1 0 8 7 2.40 0.10 1 0 8 8 12.90 0.40 1 0 8 9 65.20 1.40 1 0 8 10 24.50 0.60 1 0 8 11 0.20 0.20 1 0 8 12 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30.20 0.40 1 1 1 11 183.50 2.40 1 -1 -1 -11 181.90 2.30 1 1 1 12 25.50 0.50 1 -1 -1 -12 26.20 0.40 1 1 1 13 0.50 0.10 1 -1 -1 -13 0.50 0.10 1 1 1 14 0.00 0.10 1 -1 -1 -14 0.00 0.10 1 1 1 15 2.00 0.20 1 -1 -1 -15 1.80 0.20 1 1 1 16 0.30 0.20 1 -1 -1 -16 0.00 0.20 1 1 1 17 6.90 0.50 1 -1 -1 -17 6.50 0.50 1 1 2 0 102.30 0.90 1 1 2 1 303.60 3.00 1 -1 -2 -1 302.50 2.90 1 1 2 2 501.00 6.00 1 -1 -2 -2 512.40 7.10 1 1 2 3 49.70 0.50 1 -1 -2 -3 49.20 0.60 1 1 2 4 21.30 0.30 1 -1 -2 -4 21.50 0.30 1 1 2 5 0.80 0.00 1 -1 -2 -5 0.80 0.00 1 1 2 6 250.60 3.30 1 -1 -2 -6 247.80 2.70 1 1 2 7 8.70 0.20 1 -1 -2 -7 8.60 0.10 1 1 2 8 4.10 0.10 1 -1 -2 -8 4.10 0.10 1 1 2 9 0.30 0.00 1 -1 -2 -9 0.30 0.00 1 1 2 10 35.70 0.50 1 -1 -2 -10 37.00 0.50 1 1 2 11 33.90 0.50 1 -1 -2 -11 35.40 0.50 1 1 2 12 0.20 0.10 1 -1 -2 -12 0.10 0.10 1 1 2 13 3.00 0.10 1 -1 -2 -13 3.20 0.20 1 1 2 14 29.10 0.70 1 -1 -2 -14 29.50 0.70 1 1 2 15 0.50 0.20 1 -1 -2 -15 0.40 0.20 1 1 2 16 8.80 0.50 1 -1 -2 -16 9.70 0.50 1 1 2 17 -0.10 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0.30 1 -1 -5 -13 3.90 0.20 1 1 5 14 0.20 0.30 1 -1 -5 -14 0.30 0.20 1 1 5 15 6.70 0.40 1 -1 -5 -15 5.30 0.40 1 1 5 16 -0.20 0.30 1 -1 -5 -16 0.10 0.30 1 1 6 0 96.40 1.10 1 1 6 1 30.50 0.40 1 -1 -6 -1 30.80 0.40 1 1 6 2 6.40 0.10 1 -1 -6 -2 6.60 0.10 1 1 6 3 1.40 0.10 1 -1 -6 -3 1.30 0.10 1 1 6 4 0.50 0.10 1 -1 -6 -4 0.60 0.00 1 1 6 5 21.70 0.30 1 -1 -6 -5 21.80 0.30 1 1 6 6 5.30 0.10 1 -1 -6 -6 5.30 0.20 1 1 6 7 5.40 0.10 1 -1 -6 -7 5.20 0.10 1 1 6 8 0.40 0.10 1 -1 -6 -8 0.50 0.10 1 1 6 9 0.00 0.00 1 -1 -6 -9 0.00 0.10 1 1 6 10 5.70 0.20 1 -1 -6 -10 4.90 0.20 1 1 6 11 5.80 0.20 1 -1 -6 -11 5.80 0.20 1 1 6 12 17.60 0.80 1 -1 -6 -12 19.10 0.50 1 1 6 13 3.40 0.40 1 -1 -6 -13 3.70 0.20 1 1 6 14 0.60 0.30 1 -1 -6 -14 0.80 0.20 1 1 6 15 0.20 0.20 1 -1 -6 -15 0.00 0.20 1 1 6 16 0.50 0.30 1 -1 -6 -16 0.40 0.40 1 1 7 0 6.30 0.10 1 1 7 1 36.00 0.50 1 -1 -7 -1 36.40 0.50 1 1 7 2 0.40 0.10 1 -1 -7 -2 0.30 0.10 1 1 7 3 62.00 0.80 1 -1 -7 -3 62.40 0.80 1 1 7 4 41.60 0.60 1 -1 -7 -4 41.80 0.60 1 1 7 5 1.90 0.10 1 -1 -7 -5 1.90 0.10 1 1 7 6 0.00 0.10 1 -1 -7 -6 0.10 0.10 1 1 7 7 15.80 0.30 1 -1 -7 -7 15.80 0.30 1 1 7 8 0.20 0.10 1 -1 -7 -8 0.10 0.10 1 1 7 9 57.00 1.10 1 -1 -7 -9 57.30 1.20 1 1 7 10 8.40 0.30 1 -1 -7 -10 8.30 0.30 1 1 7 11 7.20 0.40 1 -1 -7 -11 7.10 0.30 1 1 7 12 5.10 0.40 1 -1 -7 -12 5.40 0.30 1 1 7 13 15.70 0.80 1 -1 -7 -13 16.50 0.60 1 1 7 14 0.60 0.40 1 -1 -7 -14 0.90 0.40 1 1 7 15 0.90 0.30 1 -1 -7 -15 0.80 0.40 1 1 8 0 25.20 0.40 1 1 8 1 0.20 0.10 1 -1 -8 -1 0.20 0.10 1 1 8 2 0.40 0.10 1 -1 -8 -2 0.60 0.10 1 1 8 3 9.20 0.20 1 -1 -8 -3 9.30 0.20 1 1 8 4 0.10 0.10 1 -1 -8 -4 0.10 0.00 1 1 8 5 0.50 0.10 1 -1 -8 -5 0.50 0.10 1 1 8 6 1.00 0.10 1 -1 -8 -6 1.40 0.10 1 1 8 7 0.30 0.10 1 -1 -8 -7 0.50 0.10 1 1 8 8 2.10 0.10 1 -1 -8 -8 1.90 0.20 1 1 8 9 1.20 0.10 1 -1 -8 -9 1.70 0.10 1 1 8 10 8.20 0.50 1 -1 -8 -10 9.00 0.30 1 1 8 11 0.40 0.30 1 -1 -8 -11 0.30 0.10 1 1 8 12 10.50 0.70 1 -1 -8 -12 9.10 0.50 1 1 8 13 0.80 0.50 1 -1 -8 -13 0.20 0.30 1 1 8 14 0.30 0.40 1 -1 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10 11 1.10 0.30 1 -1 -10 -11 0.90 0.40 1 1 10 12 0.60 0.50 1 -1 -10 -12 0.90 0.40 1 1 11 0 0.10 0.10 1 1 11 1 18.00 0.40 1 -1 -11 -1 17.80 0.40 1 1 11 2 1.10 0.10 1 -1 -11 -2 1.20 0.10 1 1 11 3 28.70 0.50 1 -1 -11 -3 29.00 0.50 1 1 11 4 1.10 0.20 1 -1 -11 -4 0.90 0.10 1 1 11 5 -0.10 0.10 1 -1 -11 -5 0.30 0.20 1 1 11 6 1.10 0.20 1 -1 -11 -6 1.20 0.20 1 1 11 7 -0.10 0.10 1 -1 -11 -7 -0.10 0.20 1 1 11 8 0.20 0.30 1 -1 -11 -8 0.60 0.20 1 1 11 9 41.80 1.80 1 -1 -11 -9 38.20 1.30 1 1 11 10 6.00 0.60 1 -1 -11 -10 6.10 0.60 1 1 11 11 5.90 0.60 1 -1 -11 -11 5.70 0.50 1 1 12 0 5.40 0.20 1 1 12 1 0.00 0.10 1 -1 -12 -1 0.00 0.10 1 1 12 2 2.90 0.20 1 -1 -12 -2 3.10 0.20 1 1 12 3 0.40 0.10 1 -1 -12 -3 0.30 0.10 1 1 12 4 39.50 1.00 1 -1 -12 -4 40.40 0.90 1 1 12 5 2.50 0.20 1 -1 -12 -5 2.60 0.20 1 1 12 6 2.30 0.30 1 -1 -12 -6 2.50 0.20 1 1 12 7 9.30 0.50 1 -1 -12 -7 8.30 0.40 1 1 12 8 30.70 1.60 1 -1 -12 -8 30.80 1.00 1 1 12 9 0.50 0.40 1 -1 -12 -9 0.90 0.40 1 1 13 0 0.60 0.20 1 1 13 1 8.10 0.30 1 -1 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0.30 0.20 1 -2 -2 -13 0.50 0.10 1 2 2 14 2.40 0.30 1 -2 -2 -14 2.70 0.20 1 2 2 15 -0.10 0.20 1 -2 -2 -15 0.00 0.20 1 2 2 16 0.70 0.20 1 -2 -2 -16 0.90 0.20 1 2 2 17 8.70 0.50 1 -2 -2 -17 7.80 0.60 1 2 3 0 0.80 0.00 1 2 3 1 162.30 1.50 1 -2 -3 -1 161.90 1.50 1 2 3 2 48.80 0.50 1 -2 -3 -2 48.80 0.50 1 2 3 3 35.30 0.40 1 -2 -3 -3 35.20 0.40 1 2 3 4 12.70 0.20 1 -2 -3 -4 12.70 0.20 1 2 3 5 18.80 0.30 1 -2 -3 -5 18.90 0.20 1 2 3 6 166.10 1.90 1 -2 -3 -6 166.90 1.80 1 2 3 7 2.10 0.10 1 -2 -3 -7 2.10 0.10 1 2 3 8 18.80 0.30 1 -2 -3 -8 18.80 0.30 1 2 3 9 49.60 0.80 1 -2 -3 -9 48.50 0.70 1 2 3 10 1.40 0.10 1 -2 -3 -10 1.20 0.10 1 2 3 11 1.10 0.10 1 -2 -3 -11 1.20 0.10 1 2 3 12 0.10 0.10 1 -2 -3 -12 0.10 0.10 1 2 3 13 38.10 1.20 1 -2 -3 -13 40.60 0.80 1 2 3 14 23.20 0.80 1 -2 -3 -14 25.10 0.60 1 2 3 15 2.00 0.20 1 -2 -3 -15 2.00 0.20 1 2 3 16 14.20 0.70 1 -2 -3 -16 13.70 0.50 1 2 3 17 3.10 0.40 1 -2 -3 -17 3.00 0.40 1 2 4 0 267.20 2.30 1 2 4 1 0.20 0.00 1 -2 -4 -1 0.20 0.00 1 2 4 2 10.70 0.10 1 -2 -4 -2 10.60 0.10 1 2 4 3 8.80 0.10 1 -2 -4 -3 8.80 0.10 1 2 4 4 0.40 0.00 1 -2 -4 -4 0.40 0.00 1 2 4 5 6.90 0.10 1 -2 -4 -5 6.90 0.10 1 2 4 6 14.00 0.20 1 -2 -4 -6 13.90 0.30 1 2 4 7 2.50 0.10 1 -2 -4 -7 2.50 0.10 1 2 4 8 1.50 0.10 1 -2 -4 -8 1.50 0.10 1 2 4 9 28.50 0.60 1 -2 -4 -9 28.40 0.50 1 2 4 10 61.90 1.20 1 -2 -4 -10 62.80 0.90 1 2 4 11 30.90 0.80 1 -2 -4 -11 31.80 0.60 1 2 4 12 41.70 1.10 1 -2 -4 -12 43.00 0.80 1 2 4 13 12.90 0.60 1 -2 -4 -13 12.60 0.40 1 2 4 14 3.30 0.30 1 -2 -4 -14 3.60 0.20 1 2 4 15 -0.20 0.30 1 -2 -4 -15 0.10 0.20 1 2 4 16 0.50 0.30 1 -2 -4 -16 0.20 0.20 1 2 5 0 0.00 0.00 1 2 5 1 49.00 0.50 1 -2 -5 -1 49.00 0.50 1 2 5 2 34.70 0.40 1 -2 -5 -2 34.50 0.40 1 2 5 3 167.30 1.70 1 -2 -5 -3 164.90 1.70 1 2 5 4 20.00 0.30 1 -2 -5 -4 20.00 0.30 1 2 5 5 86.40 1.00 1 -2 -5 -5 86.50 1.20 1 2 5 6 1.40 0.10 1 -2 -5 -6 1.30 0.10 1 2 5 7 29.30 0.50 1 -2 -5 -7 29.80 0.50 1 2 5 8 0.30 0.00 1 -2 -5 -8 0.10 0.10 1 2 5 9 47.90 0.90 1 -2 -5 -9 47.90 0.70 1 2 5 10 5.10 0.30 1 -2 -5 -10 5.30 0.20 1 2 5 11 29.50 0.90 1 -2 -5 -11 30.80 0.60 1 2 5 12 1.90 0.30 1 -2 -5 -12 1.80 0.20 1 2 5 13 28.90 1.00 1 -2 -5 -13 27.30 0.70 1 2 5 14 2.80 0.40 1 -2 -5 -14 3.00 0.20 1 2 5 15 15.00 0.70 1 -2 -5 -15 15.30 0.80 1 2 5 16 0.00 0.40 1 -2 -5 -16 0.40 0.40 1 2 6 0 0.50 0.00 1 2 6 1 116.30 1.20 1 -2 -6 -1 114.20 1.30 1 2 6 2 103.20 1.20 1 -2 -6 -2 104.00 1.10 1 2 6 3 2.60 0.10 1 -2 -6 -3 2.90 0.10 1 2 6 4 17.80 0.30 1 -2 -6 -4 18.30 0.30 1 2 6 5 1.60 0.10 1 -2 -6 -5 1.80 0.10 1 2 6 6 19.10 0.30 1 -2 -6 -6 18.60 0.40 1 2 6 7 12.00 0.20 1 -2 -6 -7 11.80 0.20 1 2 6 8 2.00 0.10 1 -2 -6 -8 1.70 0.10 1 2 6 9 4.40 0.20 1 -2 -6 -9 4.10 0.10 1 2 6 10 12.40 0.50 1 -2 -6 -10 12.30 0.30 1 2 6 11 24.60 0.90 1 -2 -6 -11 24.00 0.60 1 2 6 12 2.00 0.30 1 -2 -6 -12 2.00 0.20 1 2 6 13 5.20 0.50 1 -2 -6 -13 4.40 0.30 1 2 6 14 8.30 0.60 1 -2 -6 -14 8.00 0.40 1 2 6 15 0.20 0.30 1 -2 -6 -15 0.50 0.30 1 2 7 0 32.90 0.50 1 2 7 1 0.00 0.00 1 -2 -7 -1 0.10 0.00 1 2 7 2 7.70 0.20 1 -2 -7 -2 7.90 0.20 1 2 7 3 1.70 0.10 1 -2 -7 -3 1.70 0.10 1 2 7 4 12.80 0.30 1 -2 -7 -4 12.80 0.30 1 2 7 5 2.70 0.10 1 -2 -7 -5 2.90 0.10 1 2 7 6 1.30 0.10 1 -2 -7 -6 1.20 0.10 1 2 7 7 4.40 0.20 1 -2 -7 -7 4.40 0.20 1 2 7 8 5.30 0.20 1 -2 -7 -8 5.10 0.20 1 2 7 9 2.30 0.20 1 -2 -7 -9 2.40 0.20 1 2 7 10 6.70 0.40 1 -2 -7 -10 6.60 0.20 1 2 7 11 0.60 0.30 1 -2 -7 -11 0.20 0.10 1 2 7 12 9.70 0.60 1 -2 -7 -12 9.90 0.40 1 2 7 13 0.60 0.30 1 -2 -7 -13 0.70 0.30 1 2 7 14 5.50 0.60 1 -2 -7 -14 5.80 0.40 1 2 7 15 2.10 0.50 1 -2 -7 -15 2.30 0.40 1 2 8 0 1.10 0.10 1 2 8 1 11.50 0.20 1 -2 -8 -1 11.40 0.20 1 2 8 2 0.10 0.10 1 -2 -8 -2 0.00 0.00 1 2 8 3 2.70 0.10 1 -2 -8 -3 2.60 0.10 1 2 8 4 1.90 0.10 1 -2 -8 -4 2.00 0.10 1 2 8 5 2.40 0.10 1 -2 -8 -5 2.60 0.10 1 2 8 6 31.10 0.60 1 -2 -8 -6 31.20 0.70 1 2 8 7 7.60 0.20 1 -2 -8 -7 8.30 0.30 1 2 8 8 12.20 0.30 1 -2 -8 -8 12.40 0.40 1 2 8 9 11.90 0.50 1 -2 -8 -9 12.00 0.40 1 2 8 10 0.10 0.30 1 -2 -8 -10 0.00 0.10 1 2 8 11 7.90 0.50 1 -2 -8 -11 7.90 0.40 1 2 8 12 0.60 0.30 1 -2 -8 -12 0.20 0.20 1 2 8 13 8.90 0.70 1 -2 -8 -13 8.20 0.50 1 2 8 14 0.00 0.40 1 -2 -8 -14 -0.10 0.40 1 2 9 0 0.70 0.10 1 2 9 1 33.50 0.60 1 -2 -9 -1 34.10 0.50 1 2 9 2 1.30 0.10 1 -2 -9 -2 1.40 0.10 1 2 9 3 17.50 0.40 1 -2 -9 -3 17.80 0.40 1 2 9 4 0.10 0.10 1 -2 -9 -4 0.20 0.10 1 2 9 5 25.30 0.50 1 -2 -9 -5 26.30 0.60 1 2 9 6 12.90 0.30 1 -2 -9 -6 12.60 0.40 1 2 9 7 48.80 1.10 1 -2 -9 -7 49.20 1.10 1 2 9 8 0.80 0.20 1 -2 -9 -8 0.90 0.20 1 2 9 9 5.00 0.30 1 -2 -9 -9 5.10 0.30 1 2 9 10 -0.20 0.30 1 -2 -9 -10 0.10 0.20 1 2 9 11 17.10 0.90 1 -2 -9 -11 16.60 0.60 1 2 9 12 0.20 0.40 1 -2 -9 -12 0.00 0.30 1 2 9 13 7.20 0.70 1 -2 -9 -13 7.20 0.70 1 2 10 0 0.50 0.10 1 2 10 1 0.00 0.10 1 -2 -10 -1 0.10 0.10 1 2 10 2 7.90 0.20 1 -2 -10 -2 7.80 0.20 1 2 10 3 63.20 1.20 1 -2 -10 -3 62.10 1.20 1 2 10 4 8.00 0.30 1 -2 -10 -4 8.50 0.30 1 2 10 5 0.10 0.10 1 -2 -10 -5 0.10 0.20 1 2 10 6 8.50 0.30 1 -2 -10 -6 8.50 0.30 1 2 10 7 5.00 0.30 1 -2 -10 -7 4.70 0.30 1 2 10 8 1.50 0.20 1 -2 -10 -8 1.30 0.20 1 2 10 9 18.10 0.70 1 -2 -10 -9 16.40 0.60 1 2 10 10 1.70 0.40 1 -2 -10 -10 1.90 0.30 1 2 10 11 0.50 0.30 1 -2 -10 -11 0.50 0.30 1 2 10 12 -0.20 0.40 1 -2 -10 -12 0.10 0.40 1 2 11 0 9.40 0.30 1 2 11 1 1.00 0.10 1 -2 -11 -1 1.20 0.10 1 2 11 2 -0.10 0.10 1 -2 -11 -2 0.00 0.10 1 2 11 3 3.50 0.20 1 -2 -11 -3 3.60 0.20 1 2 11 4 53.10 1.10 1 -2 -11 -4 53.30 1.20 1 2 11 5 0.00 0.10 1 -2 -11 -5 -0.20 0.20 1 2 11 6 9.60 0.40 1 -2 -11 -6 10.10 0.40 1 2 11 7 0.10 0.20 1 -2 -11 -7 0.10 0.20 1 2 11 8 10.00 0.50 1 -2 -11 -8 10.70 0.40 1 2 11 9 0.20 0.30 1 -2 -11 -9 0.30 0.20 1 2 11 10 0.40 0.40 1 -2 -11 -10 0.20 0.30 1 2 11 11 4.90 0.50 1 -2 -11 -11 5.30 0.60 1 2 12 0 0.50 0.10 1 2 12 1 11.70 0.40 1 -2 -12 -1 11.30 0.30 1 2 12 2 0.70 0.20 1 -2 -12 -2 0.80 0.20 1 2 12 3 12.00 0.40 1 -2 -12 -3 12.50 0.40 1 2 12 4 2.90 0.20 1 -2 -12 -4 2.90 0.20 1 2 12 5 0.40 0.20 1 -2 -12 -5 0.00 0.20 1 2 12 6 0.40 0.20 1 -2 -12 -6 -0.10 0.20 1 2 12 7 6.30 0.40 1 -2 -12 -7 6.20 0.40 1 2 12 8 16.20 0.90 1 -2 -12 -8 16.40 0.70 1 2 12 9 16.60 1.10 1 -2 -12 -9 16.10 0.90 1 2 13 0 0.60 0.20 1 2 13 1 0.80 0.20 1 -2 -13 -1 0.70 0.20 1 2 13 2 0.00 0.20 1 -2 -13 -2 0.10 0.20 1 2 13 3 15.40 0.50 1 -2 -13 -3 15.80 0.70 1 2 13 4 0.60 0.20 1 -2 -13 -4 0.30 0.20 1 2 13 5 14.70 0.70 1 -2 -13 -5 14.60 0.60 1 2 13 6 3.00 0.30 1 -2 -13 -6 3.30 0.40 1 2 14 0 2.70 0.30 1 2 14 1 0.30 0.30 1 -2 -14 -1 0.20 0.30 1 2 14 2 -0.20 0.20 1 -2 -14 -2 0.00 0.30 1 3 0 0 0.00 0.00 1 3 0 1 362.70 3.00 1 3 0 2 0.00 0.00 1 3 0 3 14.90 0.20 1 3 0 4 0.00 0.00 1 3 0 5 275.10 2.70 1 3 0 6 0.00 0.00 1 3 0 7 178.90 1.80 1 3 0 8 -0.10 0.00 1 3 0 9 21.00 0.30 1 3 0 10 0.00 0.00 1 3 0 11 17.60 0.30 1 3 0 12 0.00 0.10 1 3 0 13 62.50 1.50 1 3 0 14 0.20 0.20 1 3 0 15 30.80 0.90 1 3 0 16 -0.30 0.20 1 3 0 17 26.80 1.10 1 3 1 0 11.00 0.10 1 3 1 1 0.20 0.00 1 -3 -1 -1 0.20 0.00 1 3 1 2 38.70 0.40 1 -3 -1 -2 39.00 0.40 1 3 1 3 23.70 0.30 1 -3 -1 -3 23.50 0.30 1 3 1 4 52.80 0.50 1 -3 -1 -4 53.00 0.50 1 3 1 5 9.00 0.10 1 -3 -1 -5 8.90 0.10 1 3 1 6 35.80 0.40 1 -3 -1 -6 35.80 0.40 1 3 1 7 16.50 0.20 1 -3 -1 -7 16.40 0.20 1 3 1 8 29.90 0.40 1 -3 -1 -8 29.80 0.40 1 3 1 9 0.00 0.00 1 -3 -1 -9 0.00 0.10 1 3 1 10 0.50 0.10 1 -3 -1 -10 0.50 0.10 1 3 1 11 4.50 0.20 1 -3 -1 -11 4.10 0.20 1 3 1 12 6.10 0.20 1 -3 -1 -12 6.10 0.20 1 3 1 13 2.90 0.20 1 -3 -1 -13 3.10 0.20 1 3 1 14 7.30 0.30 1 -3 -1 -14 7.40 0.30 1 3 1 15 5.90 0.30 1 -3 -1 -15 6.10 0.30 1 3 1 16 0.20 0.20 1 -3 -1 -16 0.50 0.30 1 3 1 17 3.10 0.40 1 -3 -1 -17 2.90 0.40 1 3 2 0 7.30 0.10 1 3 2 1 14.70 0.20 1 -3 -2 -1 15.00 0.20 1 3 2 2 58.20 0.60 1 -3 -2 -2 59.00 0.60 1 3 2 3 30.70 0.30 1 -3 -2 -3 30.30 0.30 1 3 2 4 124.40 1.10 1 -3 -2 -4 124.50 1.20 1 3 2 5 35.40 0.40 1 -3 -2 -5 35.40 0.40 1 3 2 6 113.10 1.20 1 -3 -2 -6 114.10 1.30 1 3 2 7 6.00 0.10 1 -3 -2 -7 6.20 0.10 1 3 2 8 21.20 0.40 1 -3 -2 -8 20.40 0.40 1 3 2 9 1.40 0.10 1 -3 -2 -9 1.40 0.10 1 3 2 10 13.70 0.30 1 -3 -2 -10 13.60 0.30 1 3 2 11 50.00 1.10 1 -3 -2 -11 50.40 0.80 1 3 2 12 25.20 0.70 1 -3 -2 -12 27.70 0.50 1 3 2 13 0.20 0.20 1 -3 -2 -13 0.20 0.10 1 3 2 14 11.30 0.40 1 -3 -2 -14 11.40 0.30 1 3 2 15 0.10 0.20 1 -3 -2 -15 -0.10 0.20 1 3 2 16 28.30 1.00 1 -3 -2 -16 28.70 1.20 1 3 2 17 4.50 0.40 1 -3 -2 -17 4.10 0.40 1 3 3 0 287.70 2.50 1 3 3 1 1.30 0.00 1 -3 -3 -1 1.30 0.00 1 3 3 2 42.70 0.50 1 -3 -3 -2 42.60 0.40 1 3 3 3 8.90 0.10 1 -3 -3 -3 9.00 0.10 1 3 3 4 2.90 0.10 1 -3 -3 -4 3.00 0.10 1 3 3 5 0.10 0.00 1 -3 -3 -5 0.00 0.00 1 3 3 6 1.40 0.10 1 -3 -3 -6 1.40 0.10 1 3 3 7 0.90 0.10 1 -3 -3 -7 0.80 0.10 1 3 3 8 0.20 0.00 1 -3 -3 -8 0.30 0.10 1 3 3 9 1.00 0.00 1 -3 -3 -9 0.90 0.10 1 3 3 10 23.70 0.50 1 -3 -3 -10 23.50 0.50 1 3 3 11 5.10 0.30 1 -3 -3 -11 5.90 0.20 1 3 3 12 9.20 0.50 1 -3 -3 -12 8.70 0.20 1 3 3 13 0.20 0.20 1 -3 -3 -13 0.10 0.10 1 3 3 14 0.10 0.30 1 -3 -3 -14 0.00 0.10 1 3 3 15 0.80 0.30 1 -3 -3 -15 1.60 0.20 1 3 3 16 1.10 0.30 1 -3 -3 -16 0.60 0.30 1 3 4 0 216.30 2.00 1 3 4 1 3.50 0.10 1 -3 -4 -1 3.70 0.10 1 3 4 2 64.40 0.70 1 -3 -4 -2 63.70 0.60 1 3 4 3 134.10 1.30 1 -3 -4 -3 135.10 1.30 1 3 4 4 24.80 0.30 1 -3 -4 -4 25.30 0.30 1 3 4 5 45.00 0.60 1 -3 -4 -5 44.80 0.60 1 3 4 6 0.10 0.00 1 -3 -4 -6 0.10 0.00 1 3 4 7 4.30 0.20 1 -3 -4 -7 4.40 0.10 1 3 4 8 18.10 0.40 1 -3 -4 -8 17.40 0.40 1 3 4 9 37.10 0.80 1 -3 -4 -9 36.90 0.70 1 3 4 10 9.00 0.40 1 -3 -4 -10 9.00 0.20 1 3 4 11 0.10 0.20 1 -3 -4 -11 0.00 0.10 1 3 4 12 8.20 0.50 1 -3 -4 -12 8.50 0.30 1 3 4 13 12.70 0.60 1 -3 -4 -13 13.30 0.40 1 3 4 14 0.40 0.30 1 -3 -4 -14 0.20 0.10 1 3 4 15 10.70 0.60 1 -3 -4 -15 10.30 0.50 1 3 4 16 4.20 0.40 1 -3 -4 -16 3.70 0.50 1 3 5 0 2.40 0.10 1 3 5 1 2.90 0.10 1 -3 -5 -1 2.80 0.10 1 3 5 2 71.20 0.80 1 -3 -5 -2 70.90 0.80 1 3 5 3 75.70 0.90 1 -3 -5 -3 76.00 0.90 1 3 5 4 0.00 0.00 1 -3 -5 -4 0.10 0.00 1 3 5 5 12.50 0.20 1 -3 -5 -5 12.50 0.20 1 3 5 6 10.50 0.20 1 -3 -5 -6 10.50 0.20 1 3 5 7 18.10 0.40 1 -3 -5 -7 18.50 0.40 1 3 5 8 2.20 0.20 1 -3 -5 -8 2.00 0.10 1 3 5 9 3.90 0.20 1 -3 -5 -9 4.00 0.20 1 3 5 10 19.40 0.60 1 -3 -5 -10 19.50 0.40 1 3 5 11 1.80 0.30 1 -3 -5 -11 2.20 0.10 1 3 5 12 2.00 0.30 1 -3 -5 -12 2.00 0.20 1 3 5 13 1.50 0.30 1 -3 -5 -13 1.50 0.20 1 3 5 14 0.80 0.30 1 -3 -5 -14 0.90 0.20 1 3 5 15 2.60 0.40 1 -3 -5 -15 3.40 0.40 1 3 5 16 3.00 0.40 1 -3 -5 -16 2.70 0.40 1 3 6 0 1.00 0.10 1 3 6 1 2.70 0.10 1 -3 -6 -1 2.50 0.10 1 3 6 2 109.40 1.40 1 -3 -6 -2 110.90 1.30 1 3 6 3 20.80 0.40 1 -3 -6 -3 20.90 0.30 1 3 6 4 25.90 0.50 1 -3 -6 -4 26.30 0.40 1 3 6 5 0.10 0.00 1 -3 -6 -5 0.10 0.00 1 3 6 6 91.80 1.30 1 -3 -6 -6 92.00 1.30 1 3 6 7 23.90 0.40 1 -3 -6 -7 23.80 0.40 1 3 6 8 50.20 1.00 1 -3 -6 -8 49.00 0.90 1 3 6 9 0.30 0.20 1 -3 -6 -9 0.40 0.10 1 3 6 10 9.80 0.40 1 -3 -6 -10 9.80 0.30 1 3 6 11 1.90 0.30 1 -3 -6 -11 1.20 0.20 1 3 6 12 1.20 0.30 1 -3 -6 -12 1.10 0.20 1 3 6 13 1.60 0.30 1 -3 -6 -13 1.70 0.20 1 3 6 14 53.30 2.30 1 -3 -6 -14 56.50 2.20 1 3 6 15 30.00 1.40 1 -3 -6 -15 28.70 1.30 1 3 7 0 1.70 0.10 1 3 7 1 0.50 0.10 1 -3 -7 -1 0.50 0.10 1 3 7 2 2.00 0.10 1 -3 -7 -2 2.10 0.10 1 3 7 3 3.10 0.10 1 -3 -7 -3 3.40 0.10 1 3 7 4 2.00 0.10 1 -3 -7 -4 1.80 0.10 1 3 7 5 119.70 1.70 1 -3 -7 -5 122.30 1.80 1 3 7 6 0.30 0.10 1 -3 -7 -6 0.30 0.10 1 3 7 7 37.80 0.70 1 -3 -7 -7 39.00 0.70 1 3 7 8 2.60 0.20 1 -3 -7 -8 2.40 0.20 1 3 7 9 0.30 0.20 1 -3 -7 -9 -0.10 0.10 1 3 7 10 0.50 0.20 1 -3 -7 -10 0.50 0.20 1 3 7 11 0.90 0.30 1 -3 -7 -11 1.40 0.20 1 3 7 12 1.10 0.30 1 -3 -7 -12 1.60 0.20 1 3 7 13 0.60 0.40 1 -3 -7 -13 -0.20 0.20 1 3 7 14 3.30 0.50 1 -3 -7 -14 3.50 0.40 1 3 8 0 9.80 0.20 1 3 8 1 19.50 0.40 1 -3 -8 -1 19.90 0.40 1 3 8 2 1.70 0.10 1 -3 -8 -2 1.70 0.10 1 3 8 3 10.20 0.20 1 -3 -8 -3 10.60 0.20 1 3 8 4 157.00 2.20 1 -3 -8 -4 158.30 2.40 1 3 8 5 58.10 1.00 1 -3 -8 -5 56.60 1.10 1 3 8 6 0.40 0.10 1 -3 -8 -6 0.60 0.10 1 3 8 7 13.70 0.40 1 -3 -8 -7 12.70 0.50 1 3 8 8 36.90 1.00 1 -3 -8 -8 37.70 0.90 1 3 8 9 7.50 0.40 1 -3 -8 -9 6.70 0.30 1 3 8 10 2.80 0.30 1 -3 -8 -10 3.10 0.20 1 3 8 11 5.00 0.40 1 -3 -8 -11 5.30 0.30 1 3 8 12 7.80 0.60 1 -3 -8 -12 7.40 0.40 1 3 8 13 15.00 1.00 1 -3 -8 -13 14.70 0.80 1 3 8 14 5.70 0.60 1 -3 -8 -14 4.70 0.50 1 3 9 0 9.50 0.30 1 3 9 1 0.20 0.10 1 -3 -9 -1 0.10 0.10 1 3 9 2 7.50 0.20 1 -3 -9 -2 7.50 0.20 1 3 9 3 0.90 0.10 1 -3 -9 -3 1.20 0.10 1 3 9 4 0.20 0.10 1 -3 -9 -4 0.30 0.10 1 3 9 5 17.10 0.40 1 -3 -9 -5 16.10 0.50 1 3 9 6 5.80 0.20 1 -3 -9 -6 6.40 0.30 1 3 9 7 10.40 0.40 1 -3 -9 -7 11.10 0.40 1 3 9 8 16.50 0.60 1 -3 -9 -8 17.30 0.50 1 3 9 9 0.20 0.20 1 -3 -9 -9 0.10 0.20 1 3 9 10 0.60 0.20 1 -3 -9 -10 0.70 0.20 1 3 9 11 0.50 0.30 1 -3 -9 -11 0.30 0.20 1 3 9 12 2.10 0.50 1 -3 -9 -12 2.20 0.30 1 3 9 13 -0.10 0.40 1 -3 -9 -13 -0.20 0.30 1 3 10 0 1.00 0.10 1 3 10 1 6.50 0.20 1 -3 -10 -1 6.00 0.20 1 3 10 2 4.40 0.20 1 -3 -10 -2 4.40 0.20 1 3 10 3 4.80 0.20 1 -3 -10 -3 4.90 0.20 1 3 10 4 1.40 0.20 1 -3 -10 -4 1.10 0.20 1 3 10 5 16.20 0.50 1 -3 -10 -5 16.50 0.60 1 3 10 6 16.60 0.50 1 -3 -10 -6 17.50 0.60 1 3 10 7 32.10 0.90 1 -3 -10 -7 33.10 1.10 1 3 10 8 4.30 0.30 1 -3 -10 -8 3.70 0.30 1 3 10 9 0.20 0.30 1 -3 -10 -9 0.20 0.20 1 3 10 10 7.60 0.50 1 -3 -10 -10 8.10 0.40 1 3 10 11 4.50 0.60 1 -3 -10 -11 4.90 0.40 1 3 11 0 11.20 0.40 1 3 11 1 2.00 0.20 1 -3 -11 -1 2.30 0.20 1 3 11 2 1.10 0.20 1 -3 -11 -2 1.70 0.20 1 3 11 3 0.90 0.20 1 -3 -11 -3 1.00 0.20 1 3 11 4 -0.20 0.20 1 -3 -11 -4 0.00 0.20 1 3 11 5 3.00 0.20 1 -3 -11 -5 3.40 0.30 1 3 11 6 -0.20 0.20 1 -3 -11 -6 0.10 0.20 1 3 11 7 0.30 0.20 1 -3 -11 -7 0.10 0.20 1 3 11 8 0.50 0.20 1 -3 -11 -8 0.50 0.20 1 3 11 9 0.10 0.30 1 -3 -11 -9 0.00 0.20 1 3 11 10 8.40 0.50 1 -3 -11 -10 8.90 0.50 1 3 12 0 16.40 0.50 1 3 12 1 6.90 0.30 1 -3 -12 -1 7.00 0.40 1 3 12 2 0.10 0.20 1 -3 -12 -2 0.30 0.20 1 3 12 3 0.50 0.20 1 -3 -12 -3 0.80 0.20 1 3 12 4 5.50 0.30 1 -3 -12 -4 5.90 0.40 1 3 12 5 1.90 0.30 1 -3 -12 -5 2.10 0.20 1 3 12 6 17.20 0.70 1 -3 -12 -6 17.40 0.70 1 3 12 7 5.00 0.40 1 -3 -12 -7 4.60 0.40 1 3 12 8 1.50 0.30 1 -3 -12 -8 1.30 0.30 1 3 13 0 1.00 0.30 1 3 13 1 0.70 0.30 1 -3 -13 -1 0.90 0.30 1 3 13 2 0.80 0.20 1 -3 -13 -2 0.60 0.30 1 3 13 3 7.10 0.40 1 -3 -13 -3 7.70 0.40 1 3 13 4 1.60 0.30 1 -3 -13 -4 1.50 0.30 1 3 13 5 0.10 0.30 1 -3 -13 -5 0.30 0.30 1 3 13 6 0.50 0.30 1 -3 -13 -6 0.80 0.50 1 4 0 0 82.70 0.90 1 4 0 1 0.00 0.00 1 4 0 2 70.80 0.60 1 4 0 3 0.00 0.00 1 4 0 4 26.40 0.30 1 4 0 5 0.00 0.00 1 4 0 6 10.00 0.20 1 4 0 7 0.00 0.00 1 4 0 8 37.50 0.50 1 4 0 9 0.00 0.10 1 4 0 10 2.90 0.10 1 4 0 11 0.00 0.10 1 4 0 12 0.80 0.10 1 4 0 13 0.00 0.10 1 4 0 14 40.10 1.10 1 4 0 15 0.10 0.20 1 4 0 16 0.40 0.20 1 4 1 0 6.50 0.10 1 4 1 1 37.10 0.40 1 -4 -1 -1 37.50 0.30 1 4 1 2 62.30 0.60 1 -4 -1 -2 61.90 0.60 1 4 1 3 48.10 0.50 1 -4 -1 -3 48.10 0.50 1 4 1 4 84.10 0.80 1 -4 -1 -4 84.10 0.80 1 4 1 5 8.30 0.10 1 -4 -1 -5 8.30 0.10 1 4 1 6 12.90 0.20 1 -4 -1 -6 12.60 0.20 1 4 1 7 13.60 0.20 1 -4 -1 -7 13.60 0.20 1 4 1 8 1.70 0.10 1 -4 -1 -8 1.60 0.10 1 4 1 9 19.80 0.30 1 -4 -1 -9 19.50 0.40 1 4 1 10 14.80 0.30 1 -4 -1 -10 15.00 0.30 1 4 1 11 8.00 0.20 1 -4 -1 -11 8.00 0.20 1 4 1 12 9.70 0.30 1 -4 -1 -12 9.70 0.30 1 4 1 13 18.10 0.50 1 -4 -1 -13 17.80 0.40 1 4 1 14 2.30 0.20 1 -4 -1 -14 1.80 0.20 1 4 1 15 16.10 0.60 1 -4 -1 -15 15.80 0.60 1 4 1 16 6.30 0.40 1 -4 -1 -16 5.80 0.40 1 4 2 0 73.70 0.70 1 4 2 1 0.90 0.00 1 -4 -2 -1 0.90 0.00 1 4 2 2 2.40 0.10 1 -4 -2 -2 2.30 0.10 1 4 2 3 103.60 1.00 1 -4 -2 -3 103.70 1.00 1 4 2 4 22.10 0.30 1 -4 -2 -4 22.30 0.30 1 4 2 5 1.80 0.10 1 -4 -2 -5 1.80 0.10 1 4 2 6 1.00 0.10 1 -4 -2 -6 0.90 0.10 1 4 2 7 33.20 0.50 1 -4 -2 -7 33.00 0.50 1 4 2 8 4.80 0.10 1 -4 -2 -8 5.00 0.10 1 4 2 9 17.30 0.40 1 -4 -2 -9 17.40 0.30 1 4 2 10 0.70 0.10 1 -4 -2 -10 0.60 0.10 1 4 2 11 0.60 0.10 1 -4 -2 -11 0.50 0.10 1 4 2 12 6.40 0.30 1 -4 -2 -12 6.70 0.20 1 4 2 13 12.90 0.50 1 -4 -2 -13 12.80 0.40 1 4 2 14 0.70 0.20 1 -4 -2 -14 0.70 0.20 1 4 2 15 14.40 0.60 1 -4 -2 -15 13.70 0.50 1 4 2 16 0.20 0.30 1 -4 -2 -16 0.20 0.30 1 4 3 0 80.20 0.80 1 4 3 1 2.80 0.10 1 -4 -3 -1 2.80 0.10 1 4 3 2 18.00 0.20 1 -4 -3 -2 18.30 0.20 1 4 3 3 4.90 0.10 1 -4 -3 -3 4.80 0.10 1 4 3 4 39.90 0.50 1 -4 -3 -4 39.70 0.50 1 4 3 5 33.20 0.50 1 -4 -3 -5 32.30 0.50 1 4 3 6 21.40 0.40 1 -4 -3 -6 21.40 0.40 1 4 3 7 14.60 0.30 1 -4 -3 -7 14.70 0.30 1 4 3 8 48.10 0.80 1 -4 -3 -8 47.00 0.80 1 4 3 9 0.10 0.10 1 -4 -3 -9 0.00 0.10 1 4 3 10 0.10 0.10 1 -4 -3 -10 0.20 0.10 1 4 3 11 11.80 0.50 1 -4 -3 -11 12.00 0.30 1 4 3 12 12.30 0.50 1 -4 -3 -12 12.80 0.30 1 4 3 13 3.10 0.40 1 -4 -3 -13 3.40 0.20 1 4 3 14 26.80 1.00 1 -4 -3 -14 25.80 0.80 1 4 3 15 0.80 0.30 1 -4 -3 -15 0.40 0.20 1 4 3 16 10.30 0.50 1 -4 -3 -16 11.00 0.80 1 4 4 0 75.70 0.80 1 4 4 1 16.00 0.20 1 -4 -4 -1 16.00 0.20 1 4 4 2 28.30 0.40 1 -4 -4 -2 28.80 0.30 1 4 4 3 2.50 0.10 1 -4 -4 -3 2.60 0.10 1 4 4 4 82.20 1.10 1 -4 -4 -4 80.10 0.90 1 4 4 5 33.60 0.50 1 -4 -4 -5 33.80 0.50 1 4 4 6 65.10 0.90 1 -4 -4 -6 64.60 1.00 1 4 4 7 0.20 0.10 1 -4 -4 -7 0.20 0.10 1 4 4 8 33.10 0.60 1 -4 -4 -8 32.80 0.60 1 4 4 9 12.80 0.30 1 -4 -4 -9 12.80 0.30 1 4 4 10 4.70 0.20 1 -4 -4 -10 4.20 0.20 1 4 4 11 1.70 0.20 1 -4 -4 -11 1.80 0.10 1 4 4 12 19.10 0.70 1 -4 -4 -12 19.90 0.50 1 4 4 13 6.70 0.40 1 -4 -4 -13 6.60 0.30 1 4 4 14 15.10 0.80 1 -4 -4 -14 15.10 0.60 1 4 4 15 -0.10 0.30 1 -4 -4 -15 0.30 0.30 1 4 5 0 8.40 0.20 1 4 5 1 7.50 0.20 1 -4 -5 -1 7.50 0.20 1 4 5 2 26.60 0.40 1 -4 -5 -2 26.60 0.40 1 4 5 3 25.10 0.40 1 -4 -5 -3 25.00 0.40 1 4 5 4 1.00 0.10 1 -4 -5 -4 1.00 0.10 1 4 5 5 56.70 0.80 1 -4 -5 -5 54.40 0.80 1 4 5 6 83.40 1.20 1 -4 -5 -6 85.00 1.30 1 4 5 7 8.70 0.20 1 -4 -5 -7 8.80 0.20 1 4 5 8 2.00 0.10 1 -4 -5 -8 1.70 0.10 1 4 5 9 0.90 0.20 1 -4 -5 -9 1.20 0.10 1 4 5 10 0.00 0.10 1 -4 -5 -10 0.20 0.10 1 4 5 11 4.50 0.30 1 -4 -5 -11 4.40 0.20 1 4 5 12 0.70 0.20 1 -4 -5 -12 0.80 0.20 1 4 5 13 -0.10 0.30 1 -4 -5 -13 0.00 0.20 1 4 5 14 8.30 0.60 1 -4 -5 -14 8.10 0.50 1 4 5 15 5.60 0.60 1 -4 -5 -15 6.00 0.40 1 4 6 0 9.10 0.20 1 4 6 1 1.70 0.10 1 -4 -6 -1 1.80 0.10 1 4 6 2 17.60 0.30 1 -4 -6 -2 17.60 0.30 1 4 6 3 0.10 0.10 1 -4 -6 -3 0.20 0.10 1 4 6 4 0.70 0.10 1 -4 -6 -4 0.70 0.10 1 4 6 5 5.00 0.10 1 -4 -6 -5 5.00 0.10 1 4 6 6 113.90 1.70 1 -4 -6 -6 115.00 1.80 1 4 6 7 4.30 0.10 1 -4 -6 -7 3.90 0.20 1 4 6 8 12.10 0.40 1 -4 -6 -8 12.20 0.40 1 4 6 9 6.10 0.30 1 -4 -6 -9 5.90 0.20 1 4 6 10 21.40 0.60 1 -4 -6 -10 20.40 0.60 1 4 6 11 1.60 0.20 1 -4 -6 -11 1.90 0.20 1 4 6 12 3.30 0.30 1 -4 -6 -12 3.50 0.30 1 4 6 13 0.70 0.20 1 -4 -6 -13 0.70 0.20 1 4 6 14 0.00 0.30 1 -4 -6 -14 0.00 0.30 1 4 7 0 10.40 0.20 1 4 7 1 0.10 0.00 1 -4 -7 -1 0.10 0.10 1 4 7 2 3.30 0.10 1 -4 -7 -2 3.60 0.10 1 4 7 3 17.10 0.40 1 -4 -7 -3 17.20 0.30 1 4 7 4 112.10 1.60 1 -4 -7 -4 111.40 1.70 1 4 7 5 3.60 0.20 1 -4 -7 -5 4.30 0.10 1 4 7 6 101.60 1.60 1 -4 -7 -6 100.30 1.90 1 4 7 7 4.40 0.20 1 -4 -7 -7 4.30 0.20 1 4 7 8 25.20 0.60 1 -4 -7 -8 26.40 0.70 1 4 7 9 13.60 0.40 1 -4 -7 -9 14.20 0.50 1 4 7 10 0.80 0.20 1 -4 -7 -10 0.80 0.20 1 4 7 11 0.40 0.20 1 -4 -7 -11 0.30 0.20 1 4 7 12 3.80 0.40 1 -4 -7 -12 3.90 0.30 1 4 7 13 3.40 0.40 1 -4 -7 -13 3.80 0.30 1 4 7 14 10.40 0.70 1 -4 -7 -14 9.10 0.60 1 4 8 0 16.30 0.40 1 4 8 1 1.00 0.10 1 -4 -8 -1 0.70 0.10 1 4 8 2 0.30 0.10 1 -4 -8 -2 0.30 0.10 1 4 8 3 25.90 0.60 1 -4 -8 -3 26.60 0.50 1 4 8 4 35.00 0.70 1 -4 -8 -4 35.60 0.60 1 4 8 5 26.60 0.60 1 -4 -8 -5 27.60 0.70 1 4 8 6 2.50 0.20 1 -4 -8 -6 2.50 0.20 1 4 8 7 0.60 0.20 1 -4 -8 -7 0.30 0.20 1 4 8 8 13.70 0.40 1 -4 -8 -8 12.90 0.50 1 4 8 9 1.80 0.20 1 -4 -8 -9 2.00 0.30 1 4 8 10 1.00 0.20 1 -4 -8 -10 1.40 0.20 1 4 8 11 0.10 0.20 1 -4 -8 -11 0.50 0.20 1 4 8 12 3.40 0.30 1 -4 -8 -12 4.00 0.40 1 4 8 13 0.40 0.30 1 -4 -8 -13 -0.20 0.30 1 4 9 0 0.00 0.10 1 4 9 1 4.10 0.20 1 -4 -9 -1 4.20 0.20 1 4 9 2 7.90 0.30 1 -4 -9 -2 8.10 0.20 1 4 9 3 5.50 0.20 1 -4 -9 -3 6.10 0.20 1 4 9 4 21.40 0.60 1 -4 -9 -4 20.70 0.50 1 4 9 5 27.60 0.70 1 -4 -9 -5 26.90 0.80 1 4 9 6 2.70 0.20 1 -4 -9 -6 2.80 0.20 1 4 9 7 36.80 0.90 1 -4 -9 -7 36.60 1.20 1 4 9 8 1.60 0.20 1 -4 -9 -8 1.70 0.20 1 4 9 9 0.30 0.20 1 -4 -9 -9 0.60 0.20 1 4 9 10 3.10 0.30 1 -4 -9 -10 3.20 0.30 1 4 9 11 0.30 0.30 1 -4 -9 -11 0.30 0.30 1 4 9 12 0.00 0.30 1 -4 -9 -12 0.50 0.30 1 4 10 0 0.60 0.20 1 4 10 1 3.90 0.20 1 -4 -10 -1 3.70 0.20 1 4 10 2 14.10 0.50 1 -4 -10 -2 14.00 0.40 1 4 10 3 4.40 0.30 1 -4 -10 -3 4.10 0.20 1 4 10 4 7.40 0.30 1 -4 -10 -4 7.20 0.30 1 4 10 5 3.30 0.20 1 -4 -10 -5 3.40 0.30 1 4 10 6 29.10 0.80 1 -4 -10 -6 29.80 1.00 1 4 10 7 2.70 0.20 1 -4 -10 -7 2.90 0.30 1 4 10 8 1.30 0.20 1 -4 -10 -8 1.50 0.30 1 4 10 9 1.40 0.30 1 -4 -10 -9 1.30 0.20 1 4 10 10 7.00 0.40 1 -4 -10 -10 7.00 0.40 1 4 10 11 4.70 0.40 1 -4 -10 -11 4.30 0.40 1 4 11 0 2.20 0.20 1 4 11 1 5.40 0.30 1 -4 -11 -1 6.10 0.30 1 4 11 2 6.90 0.30 1 -4 -11 -2 6.00 0.30 1 4 11 3 4.20 0.30 1 -4 -11 -3 4.30 0.30 1 4 11 4 19.00 0.70 1 -4 -11 -4 18.40 0.70 1 4 11 5 3.30 0.30 1 -4 -11 -5 2.80 0.40 1 4 11 6 2.20 0.20 1 -4 -11 -6 2.00 0.30 1 4 11 7 0.70 0.20 1 -4 -11 -7 0.80 0.30 1 4 11 8 1.00 0.30 1 -4 -11 -8 1.40 0.30 1 4 11 9 0.40 0.30 1 -4 -11 -9 0.70 0.30 1 4 12 0 8.20 0.50 1 4 12 1 0.00 0.20 1 -4 -12 -1 -0.30 0.20 1 4 12 2 1.10 0.30 1 -4 -12 -2 0.70 0.20 1 4 12 3 7.90 0.40 1 -4 -12 -3 6.90 0.40 1 4 12 4 0.40 0.20 1 -4 -12 -4 0.40 0.20 1 4 12 5 1.60 0.20 1 -4 -12 -5 1.60 0.40 1 4 12 6 1.00 0.30 1 -4 -12 -6 1.80 0.40 1 4 12 7 -0.10 0.20 1 -4 -12 -7 0.30 0.30 1 4 13 0 -0.20 0.30 1 4 13 1 3.10 0.40 1 -4 -13 -1 3.00 0.40 1 4 13 2 0.10 0.20 1 -4 -13 -2 -0.10 0.30 1 4 13 3 4.00 0.40 1 -4 -13 -3 5.20 0.40 1 4 13 4 0.10 0.30 1 -4 -13 -4 -0.20 0.30 1 5 0 0 0.00 0.00 1 5 0 1 15.90 0.20 1 5 0 2 0.00 0.00 1 5 0 3 28.50 0.30 1 5 0 4 0.10 0.00 1 5 0 5 4.60 0.10 1 5 0 6 0.10 0.00 1 5 0 7 12.50 0.20 1 5 0 8 0.00 0.10 1 5 0 9 11.00 0.30 1 5 0 10 -0.10 0.10 1 5 0 11 8.40 0.30 1 5 0 12 0.10 0.20 1 5 0 13 25.70 0.70 1 5 0 14 -0.10 0.20 1 5 0 15 15.70 0.70 1 5 0 16 0.00 0.40 1 5 1 0 3.90 0.10 1 5 1 1 0.50 0.00 1 -5 -1 -1 0.50 0.00 1 5 1 2 15.10 0.20 1 -5 -1 -2 15.10 0.20 1 5 1 3 69.60 0.70 1 -5 -1 -3 69.50 0.80 1 5 1 4 36.10 0.40 1 -5 -1 -4 35.70 0.40 1 5 1 5 3.40 0.10 1 -5 -1 -5 3.30 0.10 1 5 1 6 61.20 0.80 1 -5 -1 -6 62.10 0.80 1 5 1 7 23.60 0.30 1 -5 -1 -7 23.90 0.40 1 5 1 8 14.80 0.30 1 -5 -1 -8 14.30 0.30 1 5 1 9 7.70 0.20 1 -5 -1 -9 7.60 0.20 1 5 1 10 3.00 0.20 1 -5 -1 -10 2.70 0.20 1 5 1 11 3.60 0.20 1 -5 -1 -11 3.80 0.20 1 5 1 12 2.40 0.20 1 -5 -1 -12 2.40 0.20 1 5 1 13 3.50 0.30 1 -5 -1 -13 4.20 0.20 1 5 1 14 11.30 0.50 1 -5 -1 -14 10.80 0.40 1 5 1 15 7.20 0.40 1 -5 -1 -15 8.30 0.40 1 5 2 0 75.00 0.80 1 5 2 1 2.20 0.10 1 -5 -2 -1 2.10 0.10 1 5 2 2 12.40 0.20 1 -5 -2 -2 12.30 0.20 1 5 2 3 20.60 0.30 1 -5 -2 -3 20.60 0.30 1 5 2 4 4.90 0.10 1 -5 -2 -4 4.90 0.10 1 5 2 5 2.80 0.10 1 -5 -2 -5 2.90 0.10 1 5 2 6 6.00 0.10 1 -5 -2 -6 6.10 0.20 1 5 2 7 16.30 0.30 1 -5 -2 -7 16.60 0.40 1 5 2 8 0.70 0.10 1 -5 -2 -8 0.60 0.10 1 5 2 9 5.00 0.20 1 -5 -2 -9 4.70 0.20 1 5 2 10 0.40 0.10 1 -5 -2 -10 0.20 0.10 1 5 2 11 0.60 0.20 1 -5 -2 -11 0.50 0.10 1 5 2 12 0.30 0.20 1 -5 -2 -12 0.60 0.10 1 5 2 13 0.30 0.20 1 -5 -2 -13 0.00 0.10 1 5 2 14 5.80 0.40 1 -5 -2 -14 5.20 0.30 1 5 2 15 0.30 0.30 1 -5 -2 -15 0.10 0.30 1 5 3 0 28.70 0.40 1 5 3 1 13.00 0.20 1 -5 -3 -1 12.70 0.20 1 5 3 2 18.70 0.30 1 -5 -3 -2 18.50 0.30 1 5 3 3 19.60 0.30 1 -5 -3 -3 19.70 0.30 1 5 3 4 42.80 0.60 1 -5 -3 -4 42.30 0.60 1 5 3 5 40.40 0.60 1 -5 -3 -5 40.20 0.70 1 5 3 6 14.60 0.30 1 -5 -3 -6 14.60 0.30 1 5 3 7 29.70 0.50 1 -5 -3 -7 30.60 0.50 1 5 3 8 67.20 1.30 1 -5 -3 -8 66.60 1.10 1 5 3 9 11.10 0.30 1 -5 -3 -9 10.80 0.30 1 5 3 10 1.70 0.20 1 -5 -3 -10 1.80 0.10 1 5 3 11 2.00 0.20 1 -5 -3 -11 2.50 0.20 1 5 3 12 7.00 0.40 1 -5 -3 -12 6.60 0.30 1 5 3 13 8.90 0.50 1 -5 -3 -13 8.70 0.40 1 5 3 14 21.10 0.80 1 -5 -3 -14 19.70 0.60 1 5 3 15 6.50 0.50 1 -5 -3 -15 5.60 0.40 1 5 4 0 0.10 0.00 1 5 4 1 0.80 0.00 1 -5 -4 -1 0.70 0.10 1 5 4 2 6.80 0.20 1 -5 -4 -2 6.70 0.10 1 5 4 3 24.40 0.40 1 -5 -4 -3 24.30 0.40 1 5 4 4 7.40 0.20 1 -5 -4 -4 7.70 0.20 1 5 4 5 84.10 1.20 1 -5 -4 -5 83.40 1.20 1 5 4 6 1.40 0.10 1 -5 -4 -6 1.40 0.10 1 5 4 7 17.60 0.40 1 -5 -4 -7 17.70 0.40 1 5 4 8 0.00 0.10 1 -5 -4 -8 0.10 0.10 1 5 4 9 0.20 0.10 1 -5 -4 -9 0.10 0.10 1 5 4 10 0.00 0.10 1 -5 -4 -10 0.00 0.10 1 5 4 11 3.80 0.30 1 -5 -4 -11 3.70 0.30 1 5 4 12 2.00 0.30 1 -5 -4 -12 1.50 0.20 1 5 4 13 3.30 0.40 1 -5 -4 -13 3.00 0.20 1 5 4 14 6.90 0.50 1 -5 -4 -14 6.70 0.40 1 5 4 15 2.60 0.40 1 -5 -4 -15 2.90 0.30 1 5 5 0 23.50 0.40 1 5 5 1 3.40 0.10 1 -5 -5 -1 3.40 0.10 1 5 5 2 72.60 1.10 1 -5 -5 -2 72.10 1.00 1 5 5 3 34.60 0.60 1 -5 -5 -3 35.00 0.50 1 5 5 4 25.60 0.50 1 -5 -5 -4 25.60 0.40 1 5 5 5 14.10 0.30 1 -5 -5 -5 14.00 0.30 1 5 5 6 42.80 0.70 1 -5 -5 -6 42.90 0.80 1 5 5 7 10.00 0.30 1 -5 -5 -7 9.40 0.30 1 5 5 8 11.30 0.40 1 -5 -5 -8 12.40 0.40 1 5 5 9 2.20 0.20 1 -5 -5 -9 2.20 0.20 1 5 5 10 50.00 1.30 1 -5 -5 -10 50.10 1.30 1 5 5 11 7.60 0.40 1 -5 -5 -11 7.70 0.30 1 5 5 12 14.30 0.70 1 -5 -5 -12 14.10 0.50 1 5 5 13 0.20 0.30 1 -5 -5 -13 0.60 0.30 1 5 5 14 14.20 0.90 1 -5 -5 -14 15.00 0.70 1 5 6 0 1.70 0.10 1 5 6 1 2.30 0.10 1 -5 -6 -1 2.60 0.10 1 5 6 2 10.40 0.30 1 -5 -6 -2 10.80 0.20 1 5 6 3 0.30 0.10 1 -5 -6 -3 0.20 0.10 1 5 6 4 1.20 0.10 1 -5 -6 -4 1.50 0.10 1 5 6 5 38.20 0.70 1 -5 -6 -5 37.90 0.70 1 5 6 6 32.50 0.70 1 -5 -6 -6 31.50 0.70 1 5 6 7 10.30 0.30 1 -5 -6 -7 10.20 0.30 1 5 6 8 1.10 0.20 1 -5 -6 -8 1.30 0.20 1 5 6 9 0.00 0.10 1 -5 -6 -9 0.20 0.10 1 5 6 10 14.40 0.50 1 -5 -6 -10 14.80 0.50 1 5 6 11 0.10 0.10 1 -5 -6 -11 0.00 0.20 1 5 6 12 0.20 0.20 1 -5 -6 -12 0.90 0.20 1 5 6 13 2.90 0.40 1 -5 -6 -13 2.80 0.30 1 5 6 14 0.80 0.50 1 -5 -6 -14 1.70 0.40 1 5 7 0 3.90 0.10 1 5 7 1 42.50 0.90 1 -5 -7 -1 43.50 0.80 1 5 7 2 11.70 0.40 1 -5 -7 -2 11.60 0.30 1 5 7 3 6.90 0.30 1 -5 -7 -3 7.20 0.20 1 5 7 4 11.30 0.30 1 -5 -7 -4 11.80 0.30 1 5 7 5 20.40 0.50 1 -5 -7 -5 21.60 0.60 1 5 7 6 14.30 0.40 1 -5 -7 -6 14.80 0.40 1 5 7 7 2.20 0.20 1 -5 -7 -7 2.40 0.20 1 5 7 8 5.90 0.30 1 -5 -7 -8 6.30 0.30 1 5 7 9 17.80 0.50 1 -5 -7 -9 17.30 0.60 1 5 7 10 5.40 0.30 1 -5 -7 -10 5.70 0.30 1 5 7 11 18.60 0.80 1 -5 -7 -11 19.00 0.90 1 5 7 12 1.30 0.30 1 -5 -7 -12 1.50 0.30 1 5 7 13 9.20 0.70 1 -5 -7 -13 10.20 0.60 1 5 8 0 11.90 0.30 1 5 8 1 0.10 0.10 1 -5 -8 -1 0.20 0.10 1 5 8 2 3.60 0.20 1 -5 -8 -2 3.50 0.20 1 5 8 3 11.70 0.40 1 -5 -8 -3 11.70 0.30 1 5 8 4 5.90 0.30 1 -5 -8 -4 5.70 0.20 1 5 8 5 4.90 0.30 1 -5 -8 -5 4.80 0.30 1 5 8 6 14.70 0.50 1 -5 -8 -6 14.00 0.60 1 5 8 7 4.00 0.30 1 -5 -8 -7 3.90 0.30 1 5 8 8 10.90 0.40 1 -5 -8 -8 10.70 0.50 1 5 8 9 0.10 0.20 1 -5 -8 -9 0.10 0.20 1 5 8 10 0.50 0.20 1 -5 -8 -10 0.70 0.30 1 5 8 11 0.00 0.20 1 -5 -8 -11 0.20 0.30 1 5 8 12 0.50 0.30 1 -5 -8 -12 0.60 0.30 1 5 9 0 25.20 0.60 1 5 9 1 0.20 0.20 1 -5 -9 -1 0.30 0.10 1 5 9 2 4.50 0.20 1 -5 -9 -2 4.80 0.20 1 5 9 3 0.10 0.10 1 -5 -9 -3 0.20 0.10 1 5 9 4 1.40 0.20 1 -5 -9 -4 1.40 0.20 1 5 9 5 1.00 0.20 1 -5 -9 -5 1.60 0.20 1 5 9 6 27.90 0.70 1 -5 -9 -6 27.30 0.90 1 5 9 7 10.30 0.40 1 -5 -9 -7 11.10 0.50 1 5 9 8 -0.30 0.20 1 -5 -9 -8 0.20 0.20 1 5 9 9 3.40 0.30 1 -5 -9 -9 3.60 0.30 1 5 9 10 9.00 0.50 1 -5 -9 -10 9.40 0.60 1 5 9 11 1.90 0.40 1 -5 -9 -11 1.70 0.30 1 5 10 0 0.10 0.10 1 5 10 1 0.10 0.20 1 -5 -10 -1 0.20 0.20 1 5 10 2 0.50 0.20 1 -5 -10 -2 0.30 0.10 1 5 10 3 2.40 0.20 1 -5 -10 -3 1.90 0.20 1 5 10 4 15.20 0.60 1 -5 -10 -4 14.60 0.60 1 5 10 5 10.60 0.40 1 -5 -10 -5 10.00 0.60 1 5 10 6 4.40 0.30 1 -5 -10 -6 4.70 0.40 1 5 10 7 7.70 0.40 1 -5 -10 -7 7.20 0.50 1 5 10 8 1.40 0.30 1 -5 -10 -8 1.70 0.30 1 5 10 9 0.20 0.20 1 -5 -10 -9 -0.20 0.30 1 5 10 10 0.90 0.30 1 -5 -10 -10 1.20 0.40 1 5 11 0 1.70 0.20 1 5 11 1 15.60 0.50 1 -5 -11 -1 15.00 0.60 1 5 11 2 3.60 0.30 1 -5 -11 -2 3.00 0.40 1 5 11 3 3.30 0.30 1 -5 -11 -3 3.50 0.30 1 5 11 4 2.40 0.20 1 -5 -11 -4 2.40 0.40 1 5 11 5 54.50 1.60 1 -5 -11 -5 53.60 2.90 1 5 11 6 0.40 0.20 1 -5 -11 -6 0.80 0.40 1 5 11 7 12.00 0.60 1 -5 -11 -7 10.50 0.80 1 5 11 8 0.20 0.30 1 -5 -11 -8 0.30 0.40 1 5 12 0 -0.10 0.30 1 5 12 1 4.20 0.40 1 -5 -12 -1 5.00 0.40 1 5 12 2 -0.20 0.20 1 -5 -12 -2 -0.10 0.30 1 5 12 3 0.20 0.30 1 -5 -12 -3 -0.10 0.30 1 5 12 4 2.50 0.30 1 -5 -12 -4 2.40 0.30 1 5 12 5 0.10 0.30 1 -5 -12 -5 0.00 0.40 1 6 0 0 52.70 0.90 1 6 0 1 0.00 0.00 1 6 0 2 3.80 0.10 1 6 0 3 0.10 0.00 1 6 0 4 55.60 0.70 1 6 0 5 0.00 0.00 1 6 0 6 14.40 0.30 1 6 0 7 0.00 0.10 1 6 0 8 75.50 1.30 1 6 0 9 0.00 0.10 1 6 0 10 2.20 0.20 1 6 0 11 0.00 0.10 1 6 0 12 7.70 0.40 1 6 0 13 -0.30 0.20 1 6 0 14 5.80 0.40 1 6 0 15 0.30 0.40 1 6 1 0 22.50 0.30 1 6 1 1 44.90 0.60 1 -6 -1 -1 44.30 0.60 1 6 1 2 0.10 0.10 1 -6 -1 -2 0.00 0.00 1 6 1 3 17.60 0.30 1 -6 -1 -3 17.70 0.30 1 6 1 4 9.50 0.20 1 -6 -1 -4 9.40 0.20 1 6 1 5 0.10 0.10 1 -6 -1 -5 0.10 0.00 1 6 1 6 0.20 0.10 1 -6 -1 -6 0.10 0.10 1 6 1 7 0.40 0.10 1 -6 -1 -7 0.50 0.10 1 6 1 8 1.30 0.10 1 -6 -1 -8 1.30 0.10 1 6 1 9 24.00 0.60 1 -6 -1 -9 23.20 0.60 1 6 1 10 0.00 0.20 1 -6 -1 -10 0.10 0.10 1 6 1 11 21.00 0.60 1 -6 -1 -11 20.80 0.70 1 6 1 12 0.30 0.20 1 -6 -1 -12 0.50 0.20 1 6 1 13 1.80 0.30 1 -6 -1 -13 1.90 0.20 1 6 1 14 0.10 0.30 1 -6 -1 -14 -0.30 0.20 1 6 1 15 1.30 0.40 1 -6 -1 -15 0.50 0.30 1 6 2 0 0.10 0.10 1 6 2 1 37.00 0.50 1 -6 -2 -1 36.50 0.50 1 6 2 2 8.90 0.20 1 -6 -2 -2 8.40 0.20 1 6 2 3 128.30 1.60 1 -6 -2 -3 126.10 1.60 1 6 2 4 3.80 0.10 1 -6 -2 -4 3.90 0.10 1 6 2 5 29.70 0.50 1 -6 -2 -5 29.70 0.50 1 6 2 6 17.60 0.30 1 -6 -2 -6 17.70 0.40 1 6 2 7 82.30 1.30 1 -6 -2 -7 80.40 1.50 1 6 2 8 3.50 0.20 1 -6 -2 -8 3.30 0.20 1 6 2 9 25.00 0.60 1 -6 -2 -9 24.80 0.60 1 6 2 10 -0.10 0.10 1 -6 -2 -10 0.10 0.10 1 6 2 11 34.40 1.20 1 -6 -2 -11 34.50 1.00 1 6 2 12 0.10 0.20 1 -6 -2 -12 0.70 0.20 1 6 2 13 10.10 0.50 1 -6 -2 -13 10.00 0.50 1 6 2 14 7.40 0.50 1 -6 -2 -14 7.10 0.40 1 6 3 0 6.30 0.10 1 6 3 1 0.90 0.10 1 -6 -3 -1 0.90 0.10 1 6 3 2 0.00 0.00 1 -6 -3 -2 0.10 0.10 1 6 3 3 8.70 0.20 1 -6 -3 -3 8.60 0.20 1 6 3 4 0.10 0.00 1 -6 -3 -4 0.10 0.10 1 6 3 5 1.40 0.10 1 -6 -3 -5 1.30 0.10 1 6 3 6 34.30 0.60 1 -6 -3 -6 33.80 0.70 1 6 3 7 5.90 0.20 1 -6 -3 -7 5.70 0.20 1 6 3 8 1.00 0.10 1 -6 -3 -8 0.80 0.10 1 6 3 9 0.00 0.10 1 -6 -3 -9 0.20 0.20 1 6 3 10 4.00 0.20 1 -6 -3 -10 4.00 0.30 1 6 3 11 0.20 0.20 1 -6 -3 -11 0.50 0.20 1 6 3 12 4.40 0.40 1 -6 -3 -12 4.00 0.30 1 6 3 13 0.40 0.20 1 -6 -3 -13 0.50 0.20 1 6 3 14 5.10 0.40 1 -6 -3 -14 5.40 0.40 1 6 4 0 15.60 0.30 1 6 4 1 14.60 0.30 1 -6 -4 -1 14.60 0.30 1 6 4 2 29.40 0.50 1 -6 -4 -2 28.50 0.50 1 6 4 3 0.80 0.10 1 -6 -4 -3 0.90 0.10 1 6 4 4 41.50 0.70 1 -6 -4 -4 42.20 0.70 1 6 4 5 50.20 0.90 1 -6 -4 -5 50.20 0.80 1 6 4 6 5.20 0.20 1 -6 -4 -6 5.60 0.20 1 6 4 7 19.60 0.50 1 -6 -4 -7 19.20 0.50 1 6 4 8 40.30 1.00 1 -6 -4 -8 40.80 0.90 1 6 4 9 0.50 0.10 1 -6 -4 -9 0.30 0.20 1 6 4 10 13.40 0.40 1 -6 -4 -10 13.30 0.50 1 6 4 11 4.10 0.40 1 -6 -4 -11 4.10 0.30 1 6 4 12 11.00 0.60 1 -6 -4 -12 11.40 0.50 1 6 4 13 0.10 0.30 1 -6 -4 -13 0.70 0.20 1 6 4 14 9.80 0.60 1 -6 -4 -14 10.40 0.60 1 6 5 0 0.20 0.00 1 6 5 1 8.80 0.30 1 -6 -5 -1 9.50 0.20 1 6 5 2 7.10 0.20 1 -6 -5 -2 7.20 0.20 1 6 5 3 5.10 0.20 1 -6 -5 -3 5.50 0.10 1 6 5 4 0.00 0.10 1 -6 -5 -4 0.40 0.00 1 6 5 5 3.90 0.20 1 -6 -5 -5 3.70 0.20 1 6 5 6 19.90 0.50 1 -6 -5 -6 19.90 0.50 1 6 5 7 3.30 0.20 1 -6 -5 -7 3.80 0.20 1 6 5 8 3.30 0.20 1 -6 -5 -8 3.40 0.20 1 6 5 9 0.00 0.10 1 -6 -5 -9 0.10 0.20 1 6 5 10 8.20 0.40 1 -6 -5 -10 8.50 0.40 1 6 5 11 2.60 0.30 1 -6 -5 -11 2.60 0.30 1 6 5 12 0.20 0.30 1 -6 -5 -12 -0.20 0.20 1 6 5 13 0.30 0.30 1 -6 -5 -13 0.20 0.30 1 6 6 0 7.70 0.30 1 6 6 1 39.70 0.80 1 -6 -6 -1 39.70 0.70 1 6 6 2 2.10 0.20 1 -6 -6 -2 2.00 0.10 1 6 6 3 23.60 0.60 1 -6 -6 -3 24.20 0.50 1 6 6 4 0.10 0.10 1 -6 -6 -4 0.10 0.10 1 6 6 5 0.20 0.10 1 -6 -6 -5 0.30 0.10 1 6 6 6 1.30 0.20 1 -6 -6 -6 1.50 0.10 1 6 6 7 11.70 0.40 1 -6 -6 -7 12.00 0.40 1 6 6 8 -0.10 0.20 1 -6 -6 -8 0.00 0.20 1 6 6 9 23.20 0.70 1 -6 -6 -9 21.90 0.60 1 6 6 10 2.60 0.30 1 -6 -6 -10 3.20 0.30 1 6 6 11 13.80 0.60 1 -6 -6 -11 14.70 0.60 1 6 6 12 0.90 0.40 1 -6 -6 -12 0.90 0.40 1 6 6 13 12.00 1.00 1 -6 -6 -13 11.70 0.60 1 6 7 0 17.80 0.50 1 6 7 1 3.00 0.20 1 -6 -7 -1 3.20 0.20 1 6 7 2 1.30 0.10 1 -6 -7 -2 1.20 0.10 1 6 7 3 0.80 0.10 1 -6 -7 -3 0.80 0.10 1 6 7 4 0.30 0.10 1 -6 -7 -4 0.50 0.10 1 6 7 5 0.60 0.20 1 -6 -7 -5 0.60 0.10 1 6 7 6 0.60 0.10 1 -6 -7 -6 0.20 0.10 1 6 7 7 0.20 0.20 1 -6 -7 -7 0.10 0.10 1 6 7 8 4.90 0.30 1 -6 -7 -8 4.60 0.30 1 6 7 9 4.30 0.30 1 -6 -7 -9 4.30 0.30 1 6 7 10 2.20 0.20 1 -6 -7 -10 2.10 0.20 1 6 7 11 5.60 0.40 1 -6 -7 -11 6.50 0.50 1 6 7 12 4.80 0.60 1 -6 -7 -12 4.70 0.40 1 6 8 0 22.80 0.60 1 6 8 1 18.30 0.50 1 -6 -8 -1 18.20 0.60 1 6 8 2 11.80 0.40 1 -6 -8 -2 11.20 0.40 1 6 8 3 6.90 0.30 1 -6 -8 -3 6.70 0.30 1 6 8 4 4.50 0.30 1 -6 -8 -4 4.30 0.20 1 6 8 5 5.30 0.30 1 -6 -8 -5 5.20 0.30 1 6 8 6 26.80 0.80 1 -6 -8 -6 26.90 1.00 1 6 8 7 0.30 0.20 1 -6 -8 -7 0.30 0.20 1 6 8 8 0.40 0.20 1 -6 -8 -8 0.80 0.20 1 6 8 9 15.40 0.70 1 -6 -8 -9 16.20 0.70 1 6 8 10 14.70 0.70 1 -6 -8 -10 15.00 0.80 1 6 8 11 16.50 0.70 1 -6 -8 -11 15.40 0.90 1 6 9 0 16.90 0.50 1 6 9 1 1.60 0.20 1 -6 -9 -1 2.00 0.20 1 6 9 2 2.00 0.20 1 -6 -9 -2 2.10 0.20 1 6 9 3 9.00 0.40 1 -6 -9 -3 9.10 0.50 1 6 9 4 5.50 0.30 1 -6 -9 -4 5.40 0.30 1 6 9 5 0.30 0.20 1 -6 -9 -5 0.30 0.30 1 6 9 6 0.40 0.20 1 -6 -9 -6 0.40 0.30 1 6 9 7 0.10 0.20 1 -6 -9 -7 0.40 0.30 1 6 9 8 4.40 0.40 1 -6 -9 -8 4.40 0.50 1 6 9 9 7.50 0.50 1 -6 -9 -9 6.50 0.50 1 6 9 10 0.20 0.30 1 -6 -9 -10 0.30 0.30 1 6 10 0 17.20 0.70 1 6 10 1 4.60 0.30 1 -6 -10 -1 4.40 0.30 1 6 10 2 13.70 0.50 1 -6 -10 -2 12.70 0.60 1 6 10 3 0.20 0.20 1 -6 -10 -3 0.10 0.30 1 6 10 4 0.00 0.20 1 -6 -10 -4 -0.10 0.20 1 6 10 5 36.90 1.30 1 -6 -10 -5 34.40 2.00 1 6 10 6 13.90 0.70 1 -6 -10 -6 14.10 1.00 1 6 10 7 3.20 0.40 1 -6 -10 -7 3.90 0.60 1 6 10 8 -0.10 0.20 1 -6 -10 -8 0.30 0.30 1 6 11 0 0.50 0.30 1 6 11 1 0.70 0.30 1 -6 -11 -1 1.20 0.20 1 6 11 2 0.80 0.20 1 -6 -11 -2 0.90 0.30 1 6 11 3 0.00 0.30 1 -6 -11 -3 0.00 0.20 1 6 11 4 6.10 0.40 1 -6 -11 -4 6.30 0.50 1 6 11 5 -0.20 0.30 1 -6 -11 -5 0.10 0.40 1 6 11 6 6.10 0.50 1 -6 -11 -6 6.10 0.70 1 6 12 0 0.30 0.40 1 6 12 1 6.50 0.50 1 -6 -12 -1 6.50 0.50 1 6 12 2 -0.30 0.30 1 -6 -12 -2 0.20 0.30 1 7 0 0 -0.10 0.10 1 7 0 1 59.00 0.90 1 7 0 2 0.00 0.10 1 7 0 3 16.80 0.30 1 7 0 4 0.00 0.10 1 7 0 5 0.00 0.10 1 7 0 6 0.10 0.10 1 7 0 7 4.20 0.20 1 7 0 8 0.10 0.20 1 7 0 9 71.50 1.80 1 7 0 10 0.00 0.20 1 7 0 11 20.60 0.80 1 7 0 12 0.10 0.20 1 7 0 13 19.40 0.90 1 7 1 0 64.90 0.90 1 7 1 1 0.00 0.10 1 -7 -1 -1 0.10 0.10 1 7 1 2 39.50 0.60 1 -7 -1 -2 39.80 0.70 1 7 1 3 27.90 0.50 1 -7 -1 -3 27.10 0.50 1 7 1 4 73.70 1.20 1 -7 -1 -4 75.00 1.00 1 7 1 5 0.70 0.10 1 -7 -1 -5 0.70 0.10 1 7 1 6 1.10 0.10 1 -7 -1 -6 1.20 0.10 1 7 1 7 0.40 0.10 1 -7 -1 -7 0.40 0.20 1 7 1 8 92.80 2.00 1 -7 -1 -8 94.70 2.40 1 7 1 9 3.90 0.20 1 -7 -1 -9 3.40 0.30 1 7 1 10 11.90 0.40 1 -7 -1 -10 11.90 0.50 1 7 1 11 3.60 0.30 1 -7 -1 -11 4.20 0.30 1 7 1 12 15.90 0.80 1 -7 -1 -12 17.10 0.70 1 7 1 13 0.10 0.30 1 -7 -1 -13 -0.20 0.30 1 7 2 0 20.10 0.40 1 7 2 1 4.20 0.10 1 -7 -2 -1 4.10 0.10 1 7 2 2 48.50 0.70 1 -7 -2 -2 46.50 0.70 1 7 2 3 2.00 0.10 1 -7 -2 -3 2.00 0.10 1 7 2 4 4.90 0.20 1 -7 -2 -4 5.00 0.10 1 7 2 5 17.10 0.30 1 -7 -2 -5 17.10 0.30 1 7 2 6 7.50 0.20 1 -7 -2 -6 7.90 0.20 1 7 2 7 0.10 0.10 1 -7 -2 -7 0.20 0.20 1 7 2 8 1.30 0.10 1 -7 -2 -8 1.40 0.20 1 7 2 9 5.10 0.30 1 -7 -2 -9 4.60 0.30 1 7 2 10 41.30 1.10 1 -7 -2 -10 42.40 1.20 1 7 2 11 0.10 0.20 1 -7 -2 -11 0.00 0.20 1 7 2 12 5.90 0.50 1 -7 -2 -12 6.20 0.40 1 7 2 13 1.70 0.30 1 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-10 -6 -3 16.00 0.90 1 11 0 0 -0.10 0.30 1 11 0 1 0.00 0.20 1 11 0 2 0.00 0.20 1 11 0 3 0.20 0.30 1 11 1 0 7.20 0.50 1 11 1 1 5.00 0.40 1 -11 -1 -1 5.80 0.40 1 11 1 2 0.60 0.30 1 -11 -1 -2 0.70 0.30 1 11 1 3 0.70 0.30 1 -11 -1 -3 0.60 0.30 1 11 2 0 3.00 0.30 1 11 2 1 1.10 0.30 1 -11 -2 -1 0.50 0.30 1 11 2 2 -0.10 0.20 1 -11 -2 -2 0.40 0.30 1 0 0 0 ; _shelx_hkl_checksum 27528 _database_code_depnum_ccdc_archive 'CCDC 963735' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_x12159 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H11 N3 S' _chemical_formula_sum 'C16 H11 N3 S' _chemical_formula_weight 277.34 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_space_group_name_Hall '-P 2ac 2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 7.4009(1) _cell_length_b 18.5613(3) _cell_length_c 9.8967(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1359.51(4) _cell_formula_units_Z 4 _cell_measurement_temperature 90.0(2) _cell_measurement_reflns_used 9969 _cell_measurement_theta_min 4.47 _cell_measurement_theta_max 68.87 _exptl_crystal_description rod _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.355 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 576 _exptl_absorpt_coefficient_mu 2.040 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.723 _exptl_absorpt_correction_T_max 0.854 _exptl_absorpt_process_details 'Sadabs in APEX2 (BrukerAXS, 2006)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90.0(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator 'graded multilayer optics' _diffrn_measurement_device_type 'Bruker X8 Proteum diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 5.6 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _diffrn_reflns_number 18092 _diffrn_reflns_av_R_equivalents 0.0358 _diffrn_reflns_av_sigmaI/netI 0.0157 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 4.76 _diffrn_reflns_theta_max 69.38 _reflns_number_total 1289 _reflns_number_gt 1240 _reflns_threshold_expression >2\s(I) _computing_data_collection 'APEX2 (Bruker-AXS, 2006)' _computing_cell_refinement APEX2 _computing_data_reduction APEX2 _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'XP in SHELXTL (Sheldrick, 2008)' _computing_publication_material ; SHELX-97 (Sheldrick, 2008) and local procedures ; _refine_special_details ; Refinement of F^2^ against all reflections. The weighted R-value wR and goodness of fit S are based on F^2^. Conventional R-values R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-values based on F^2^ are statistically about twice as large as those based on F, and R-values based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.3997P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0024(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1289 _refine_ls_number_parameters 106 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0318 _refine_ls_R_factor_gt 0.0310 _refine_ls_wR_factor_ref 0.0898 _refine_ls_wR_factor_gt 0.0886 _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_restrained_S_all 1.105 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.23836(6) 0.2500 0.37688(4) 0.0292(2) Uani 1 2 d S . . N1 N 0.25298(19) 0.2500 0.07012(15) 0.0264(4) Uani 1 2 d S . . C1 C 0.18075(15) 0.32217(6) 0.26985(12) 0.0263(3) Uani 1 1 d . . . C2 C 0.12708(16) 0.38665(7) 0.32757(13) 0.0296(3) Uani 1 1 d . . . H2 H 0.1046 0.3893 0.4219 0.036 Uiso 1 1 calc R . . C3 C 0.10616(17) 0.44766(6) 0.24667(15) 0.0315(3) Uani 1 1 d . . . C4 C 0.13923(17) 0.44290(7) 0.10872(14) 0.0326(3) Uani 1 1 d . . . H4 H 0.1309 0.4849 0.0541 0.039 Uiso 1 1 calc R . . C5 C 0.18402(16) 0.37784(7) 0.05046(14) 0.0309(3) Uani 1 1 d . . . H5 H 0.2010 0.3751 -0.0445 0.037 Uiso 1 1 calc R . . C6 C 0.20484(16) 0.31576(7) 0.12894(12) 0.0258(3) Uani 1 1 d . . . C7 C 0.3125(3) 0.2500 -0.07242(19) 0.0316(4) Uani 1 2 d S . . H7 H 0.389(2) 0.2073(8) -0.0825(16) 0.038 Uiso 1 1 d . . . C8 C 0.1605(3) 0.2500 -0.1766(2) 0.0430(5) Uani 1 2 d S . . H8A H 0.082(3) 0.2090(10) -0.173(2) 0.065 Uiso 1 1 d . . . H8B H 0.216(4) 0.2500 -0.272(3) 0.065 Uiso 1 2 d S . . C9 C 0.04654(18) 0.51520(7) 0.30233(15) 0.0362(3) Uani 1 1 d . . . N2 N -0.00482(19) 0.56946(7) 0.34192(15) 0.0465(4) Uani 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 0.0314(3) 0.0306(3) 0.0256(3) 0.000 -0.00009(16) 0.000 N1 0.0247(7) 0.0290(8) 0.0254(8) 0.000 0.0035(5) 0.000 C1 0.0191(5) 0.0290(6) 0.0307(7) -0.0006(5) 0.0005(4) -0.0029(5) C2 0.0232(6) 0.0320(6) 0.0335(7) -0.0043(5) 0.0012(5) -0.0033(5) C3 0.0234(6) 0.0279(6) 0.0431(7) -0.0044(5) -0.0029(5) -0.0021(5) C4 0.0282(6) 0.0295(6) 0.0400(7) 0.0034(5) -0.0054(5) -0.0021(5) C5 0.0284(6) 0.0332(7) 0.0312(7) 0.0021(5) -0.0014(5) -0.0016(5) C6 0.0179(5) 0.0289(7) 0.0305(7) -0.0006(5) -0.0002(4) -0.0021(5) C7 0.0332(10) 0.0351(9) 0.0265(10) 0.000 0.0033(8) 0.000 C8 0.0519(13) 0.0445(11) 0.0327(11) 0.000 -0.0085(10) 0.000 C9 0.0324(7) 0.0317(7) 0.0446(7) -0.0040(6) -0.0057(6) -0.0035(5) N2 0.0514(8) 0.0331(7) 0.0550(8) -0.0095(6) -0.0054(6) 0.0020(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C1 1.7602(12) . ? S1 C1 1.7603(12) 7_565 ? N1 C6 1.3985(15) 7_565 ? N1 C6 1.3985(15) . ? N1 C7 1.478(2) . ? C1 C2 1.3842(17) . ? C1 C6 1.4109(17) . ? C2 C3 1.3955(18) . ? C2 H2 0.9500 . ? C3 C4 1.390(2) . ? C3 C9 1.4385(18) . ? C4 C5 1.3787(19) . ? C4 H4 0.9500 . ? C5 C6 1.3980(18) . ? C5 H5 0.9500 . ? C7 C8 1.526(3) . ? C7 H7 0.978(16) . ? C8 H8A 0.96(2) . ? C8 H8B 1.03(3) . ? C9 N2 1.1457(19) . ? 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 C1 S1 C1 99.11(8) . 7_565 ? C6 N1 C6 121.57(14) 7_565 . ? C6 N1 C7 118.25(7) 7_565 . ? C6 N1 C7 118.25(7) . . ? C2 C1 C6 121.13(11) . . ? C2 C1 S1 118.63(10) . . ? C6 C1 S1 120.00(9) . . ? C1 C2 C3 119.78(11) . . ? C1 C2 H2 120.1 . . ? C3 C2 H2 120.1 . . ? C4 C3 C2 119.50(11) . . ? C4 C3 C9 119.04(12) . . ? C2 C3 C9 121.44(12) . . ? C5 C4 C3 120.58(12) . . ? C5 C4 H4 119.7 . . ? C3 C4 H4 119.7 . . ? C4 C5 C6 121.07(12) . . ? C4 C5 H5 119.5 . . ? C6 C5 H5 119.5 . . ? C5 C6 N1 121.07(11) . . ? C5 C6 C1 117.75(11) . . ? N1 C6 C1 121.15(11) . . ? N1 C7 C8 115.17(16) . . ? N1 C7 H7 105.6(9) . . ? C8 C7 H7 110.8(9) . . ? C7 C8 H8A 114.8(12) . . ? C7 C8 H8B 109.1(18) . . ? H8A C8 H8B 106.2(16) . . ? N2 C9 C3 177.22(16) . . ? 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 C1 S1 C1 C2 151.39(7) 7_565 . . . ? C1 S1 C1 C6 -34.16(13) 7_565 . . . ? C6 C1 C2 C3 -3.71(18) . . . . ? S1 C1 C2 C3 170.67(9) . . . . ? C1 C2 C3 C4 0.12(18) . . . . ? C1 C2 C3 C9 178.52(11) . . . . ? C2 C3 C4 C5 3.09(19) . . . . ? C9 C3 C4 C5 -175.35(12) . . . . ? C3 C4 C5 C6 -2.73(19) . . . . ? C4 C5 C6 N1 -179.01(12) . . . . ? C4 C5 C6 C1 -0.79(18) . . . . ? C6 N1 C6 C5 -153.37(10) 7_565 . . . ? C7 N1 C6 C5 10.6(2) . . . . ? C6 N1 C6 C1 28.5(2) 7_565 . . . ? C7 N1 C6 C1 -167.59(13) . . . . ? C2 C1 C6 C5 4.02(17) . . . . ? S1 C1 C6 C5 -170.28(9) . . . . ? C2 C1 C6 N1 -177.76(11) . . . . ? S1 C1 C6 N1 7.94(16) . . . . ? C6 N1 C7 C8 82.23(12) 7_565 . . . ? C6 N1 C7 C8 -82.23(12) . . . . ? C4 C3 C9 N2 35(3) . . . . ? C2 C3 C9 N2 -143(3) . . . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 69.38 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 0.200 _refine_diff_density_min -0.212 _refine_diff_density_rms 0.042 _database_code_depnum_ccdc_archive 'CCDC 963736'