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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ #======================================================================= data_global #======================================================================= _audit_creation_method 'Jana2006 Version : 18/03/2008' _journal_name_full 'Acta Crystallographica Section B' _journal_year 2008 _journal_volume 64 _journal_page_first 684 _journal_page_last 701 _journal_paper_doi https://doi.org/10.1107/S0108768108031492 #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name 'Elcoro, Luis' _publ_contact_author_address ;Dpto de F\'isica de la Materia Condensada Facultad de Ciencia y Tecnolog\'ia Universidad del Pa\'is Vasco Apdo 644 Bilbao 48080 Spain ; _publ_contact_author_email luis.elcoro@ehu.es #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ;Modular crystals as modulated structures: the case of the lillianite homologous series ; loop_ _publ_author_name _publ_author_address 'Elcoro, Luis' ;Dpto de F\'isica de la Materia Condensada Facultad de Ciencia y Tecnolog\'ia Universidad del Pa\'is Vasco Apdo 644 Bilbao 48080 Spain ; 'Perez-Mato, J.M.' ;Dpto de F\'isica de la Materia Condensada Facultad de Ciencia y Tecnolog\'ia Universidad del Pa\'is Vasco Apdo 644 Bilbao 48080 Spain ; 'Friese, Karen' ;Dpto de F\'isica de la Materia Condensada Facultad de Ciencia y Tecnolog\'ia Universidad del Pa\'is Vasco Apdo 644 Bilbao 48080 Spain ; 'Petricek, Vaclav' ;Institute of Physics Academy of Sciences of the Czech Republic Na Slovance 2 182 21 Praha 8 Czech Republic ; 'Balic-Zunic, Tonci' ;Department of Geography and Geology University of Copenhagen Oster Voldgade 10 DK-1350 Copenhagen K Denmark ; 'Olsen, Lars Arnskov' ;Department of Geography and Geology University of Copenhagen Oster Voldgade 10 DK-1350 Copenhagen K Denmark ; #======================================================================= _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. ; #======================================================================= data_3D #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Pb16 S18' _chemical_formula_weight 3892.1 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'B b m m' _space_group_name_Hall '-B -2xb;-2yb;-2z' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 -x,y+1/2,-z 4 x,-y+1/2,-z 5 -x,-y,-z 6 x,y,-z 7 x,-y+1/2,z 8 -x,y+1/2,z 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 -x+1/2,y+1/2,-z+1/2 12 x+1/2,-y+1/2,-z+1/2 13 -x+1/2,-y,-z+1/2 14 x+1/2,y,-z+1/2 15 x+1/2,-y+1/2,z+1/2 16 -x+1/2,y+1/2,z+1/2 _cell_length_a 13.712 _cell_length_b 31.212 _cell_length_c 4.131 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1767.981 _cell_formula_units_Z 34 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_special_details ? _exptl_crystal_density_diffrn 124.2498 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 3200 _exptl_absorpt_coefficient_mu 1307.66 _exptl_crystal_type_of_structure cryst _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ? _reflns_number_total 756 _reflns_number_gt 455 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0418 _refine_ls_wR_factor_gt 0.0398 _refine_ls_R_factor_all 0.0784 _refine_ls_wR_factor_ref 0.0448 _refine_ls_goodness_of_fit_ref 1.51 _refine_ls_goodness_of_fit_gt 1.77 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 756 _refine_ls_number_parameters 55 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/\s^2^(F)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0194 _refine_ls_shift/su_mean 0.0038 _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S 0.125 0.123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Pb -3.394 10.111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group S1-1 S 0.8625(7) 0.9734(3) 0.5 Uani 0.016(3) 8 1 d . . . S1-3 S 0.4137(7) 0.0861(3) 0.5 Uani 0.019(4) 8 1 d . . . S1-4 S 0.6748(8) 0.1466(4) 0.5 Uani 0.026(4) 8 1 d . . . S1-5 S 0.9562(7) 0.1954(3) 0.5 Uani 0.014(3) 8 1 d . . . S1-6 S 0.2198(11) 0.25 0.5 Uani 0.016(5) 4 1 d . . . Pb1-1 Pb 0.27142(11) 0.05819(5) 0 Uani 0.0167(5) 8 1 d . . . Pb1-2 Pb 0.54473(11) 0.11906(5) 0 Uani 0.0141(5) 8 1 d . . . Pb1-3 Pb 0.81792(11) 0.17492(5) 0 Uani 0.0161(5) 8 1 d . . . Pb1-4 Pb 0.07864(19) 0.25 0 Uani 0.0421(11) 4 1 d . . . Pb1-8 Pb 0 0.5 0 Uani 0.0136(7) 4 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1-1 S 0.016(5) 0.005(5) 0.027(6) 0.000(4) 0 0 S1-3 S 0.020(6) 0.026(6) 0.011(7) 0.005(5) 0 0 S1-4 S 0.035(6) 0.025(7) 0.019(7) -0.015(5) 0 0 S1-5 S 0.014(6) 0.010(6) 0.018(7) -0.004(4) 0 0 S1-6 S 0.027(8) 0.006(7) 0.016(9) 0 0 0 Pb1-1 Pb 0.0166(8) 0.0168(9) 0.0166(10) -0.0015(6) 0 0 Pb1-2 Pb 0.0140(8) 0.0138(9) 0.0144(10) 0.0007(6) 0 0 Pb1-3 Pb 0.0199(8) 0.0117(9) 0.0166(10) 0.0008(7) 0 0 Pb1-4 Pb 0.0321(16) 0.064(2) 0.0306(19) 0 0 0 Pb1-8 Pb 0.0144(12) 0.0117(12) 0.0148(14) 0.0006(9) 0 0 #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1-1 Pb1-1 . 9_565 2.927(10) yes S1-1 Pb1-1 . 2_665 2.934(7) yes S1-1 Pb1-1 . 2_666 2.934(7) yes S1-1 Pb1-8 . 3_655 2.917(7) yes S1-1 Pb1-8 . 3_656 2.917(7) yes S1-3 Pb1-1 . . 2.971(7) yes S1-3 Pb1-1 . 1_556 2.971(7) yes S1-3 Pb1-2 . . 2.925(7) yes S1-3 Pb1-2 . 1_556 2.925(7) yes S1-3 Pb1-8 . 11_545 2.935(10) yes S1-4 Pb1-2 . . 2.861(8) yes S1-4 Pb1-2 . 1_556 2.861(8) yes S1-4 Pb1-3 . . 2.983(8) yes S1-4 Pb1-3 . 1_556 2.983(8) yes S1-5 Pb1-2 . 9_555 2.674(10) yes S1-5 Pb1-3 . . 2.875(7) yes S1-5 Pb1-3 . 1_556 2.875(7) yes S1-6 Pb1-3 . 9_455 2.702(7) yes S1-6 Pb1-3 . 12_455 2.702(7) yes S1-6 Pb1-4 . . 2.831(10) yes S1-6 Pb1-4 . 1_556 2.831(10) yes #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_include_status 4 0 0 45.07 44.28 1.20 o 6 0 0 2.65 2.15 1.68 < 8 0 0 28.78 27.48 0.86 o 10 0 0 3.08 6.97 2.53 < 12 0 0 7.69 3.08 1.31 < 14 0 0 7.33 8.11 1.21 o 4 1 0 60.03 58.36 1.12 o 6 1 0 2.17 1.21 1.43 < 8 1 0 5.92 6.74 0.79 o 10 1 0 4.53 5.18 1.23 < 12 1 0 14.68 14.12 0.67 o 14 1 0 7.34 5.08 1.01 o 2 2 0 0.00 1.34 10.00 < 4 2 0 39.88 38.63 0.89 o 6 2 0 0.00 1.25 12.55 < 8 2 0 49.84 49.23 0.96 o 10 2 0 2.93 0.61 1.84 < 12 2 0 1.79 1.47 3.13 < 14 2 0 19.32 18.44 0.62 o 2 3 0 4.46 4.41 0.45 o 4 3 0 16.30 16.21 0.36 o 6 3 0 3.30 3.75 1.03 < 8 3 0 55.84 55.63 1.06 o 10 3 0 4.34 5.67 1.16 < 12 3 0 19.34 18.17 0.57 o 14 3 0 32.80 31.27 0.68 o 2 4 0 0.77 0.17 2.45 < 4 4 0 1.90 2.04 1.32 < 6 4 0 5.41 5.32 0.58 o 8 4 0 37.13 36.20 0.66 o 10 4 0 28.73 28.67 0.57 o 12 4 0 28.17 27.99 0.61 o 14 4 0 33.68 33.16 0.76 o 2 5 0 14.31 12.59 0.41 o 4 5 0 9.69 8.58 0.38 o 6 5 0 24.18 25.11 0.47 o 8 5 0 6.69 6.89 0.62 o 10 5 0 40.89 40.96 0.73 o 12 5 0 27.14 26.06 0.61 o 14 5 0 7.20 9.88 1.19 o 0 6 0 9.53 7.90 0.84 o 2 6 0 2.07 1.13 1.30 < 4 6 0 2.93 3.23 0.94 < 6 6 0 73.17 73.38 1.20 o 8 6 0 5.15 5.98 0.81 o 10 6 0 20.99 20.50 0.53 o 12 6 0 10.79 11.69 0.69 o 14 6 0 11.24 11.99 0.87 o 2 7 0 56.04 54.98 1.17 o 4 7 0 1.84 0.25 1.52 < 6 7 0 65.74 64.32 1.08 o 8 7 0 1.52 3.89 2.60 < 10 7 0 6.89 7.26 0.79 o 12 7 0 2.77 0.39 2.20 < 14 7 0 4.01 4.46 2.16 < 0 8 0 8.62 4.45 1.11 o 2 8 0 89.08 93.84 1.63 o 4 8 0 0.00 0.56 12.14 < 6 8 0 1.64 2.27 2.22 < 8 8 0 1.22 0.54 3.31 < 10 8 0 7.59 7.41 0.75 o 12 8 0 6.05 5.69 1.06 < 14 8 0 7.11 10.35 1.32 < 2 9 0 52.92 52.81 0.97 o 4 9 0 10.63 10.19 0.45 o 6 9 0 27.89 27.28 0.60 o 8 9 0 2.68 2.84 1.60 < 10 9 0 9.17 10.45 0.67 o 12 9 0 4.25 1.82 1.70 < 14 9 0 4.14 1.56 2.24 < 0 10 0 14.65 15.26 0.97 o 2 10 0 55.65 58.48 1.02 o 4 10 0 3.81 3.58 0.95 < 6 10 0 35.66 35.09 0.64 o 8 10 0 4.02 2.95 1.18 < 10 10 0 3.49 3.50 1.60 < 12 10 0 3.77 4.30 2.03 < 14 10 0 3.59 5.38 2.59 < 2 11 0 22.98 22.41 0.64 o 4 11 0 12.59 11.38 0.46 o 6 11 0 36.06 35.57 0.66 o 8 11 0 10.49 10.27 0.61 o 10 11 0 23.17 22.36 0.57 o 12 11 0 7.14 9.28 1.17 o 14 11 0 0.00 4.54 21.45 < 0 12 0 20.84 20.00 0.73 o 2 12 0 11.03 10.43 0.70 o 4 12 0 13.18 12.96 0.50 o 6 12 0 24.72 24.54 0.53 o 8 12 0 1.48 3.11 3.61 < 10 12 0 43.10 43.32 0.87 o 12 12 0 38.99 41.16 0.85 o 14 12 0 7.10 10.37 1.47 < 2 13 0 7.81 8.15 0.74 o 4 13 0 15.34 14.90 0.50 o 6 13 0 1.84 2.36 2.60 < 8 13 0 35.67 36.19 0.67 o 10 13 0 33.97 34.50 0.75 o 12 13 0 37.80 37.28 0.83 o 14 13 0 21.53 22.01 0.80 o 0 14 0 30.60 30.41 1.27 o 2 14 0 5.60 3.58 1.02 < 4 14 0 25.04 24.97 0.62 o 6 14 0 3.55 1.72 1.51 < 8 14 0 44.69 45.31 0.80 o 10 14 0 8.97 10.43 0.95 o 12 14 0 9.68 10.39 1.01 o 2 15 0 4.47 1.17 1.30 < 4 15 0 67.67 67.68 1.13 o 6 15 0 1.30 4.65 4.41 < 8 15 0 13.27 12.77 0.62 o 10 15 0 4.87 1.70 1.66 < 12 15 0 0.00 4.05 21.33 < 0 16 0 76.01 80.03 2.03 o 2 16 0 11.80 11.14 0.63 o 4 16 0 46.26 47.47 0.81 o 6 16 0 9.59 9.64 0.72 o 8 16 0 5.28 4.26 1.47 < 10 16 0 6.73 6.15 1.26 < 12 16 0 0.00 2.76 21.97 < 2 17 0 12.55 14.06 0.66 o 4 17 0 5.19 1.33 1.43 < 6 17 0 6.24 6.70 1.23 < 8 17 0 4.29 6.71 1.98 < 10 17 0 5.21 5.52 1.70 < 12 17 0 0.00 2.17 22.19 < 0 18 0 43.01 45.88 1.25 o 2 18 0 13.99 13.36 0.60 o 4 18 0 44.87 44.71 0.91 o 6 18 0 15.71 15.28 0.64 o 8 18 0 6.20 6.21 1.38 < 10 18 0 0.95 0.76 9.17 < 12 18 0 4.46 1.39 1.96 < 2 19 0 13.85 14.79 0.62 o 4 19 0 53.31 54.06 0.94 o 6 19 0 3.73 1.23 2.19 < 8 19 0 28.31 27.36 0.76 o 10 19 0 15.46 15.23 0.82 o 12 19 0 4.48 5.77 2.00 < 0 20 0 7.01 6.45 1.77 < 2 20 0 6.75 5.94 1.13 < 4 20 0 21.03 20.84 0.61 o 6 20 0 19.90 19.13 0.70 o 8 20 0 33.56 33.46 0.93 o 10 20 0 11.60 13.41 0.97 o 12 20 0 15.71 16.37 0.87 o 2 21 0 18.93 18.98 0.63 o 4 21 0 4.48 4.53 1.86 < 6 21 0 5.88 3.08 1.84 < 8 21 0 12.03 12.41 0.86 o 10 21 0 35.42 36.75 0.91 o 12 21 0 24.31 25.94 0.86 o 0 22 0 7.82 6.42 1.77 < 2 22 0 10.60 9.37 0.88 o 4 22 0 5.02 1.63 1.70 < 6 22 0 27.51 29.34 0.99 o 8 22 0 4.37 6.68 2.00 < 10 22 0 28.55 28.56 1.02 o 2 23 0 27.01 26.57 0.77 o 4 23 0 12.50 12.95 0.80 o 6 23 0 33.33 34.12 1.05 o 8 23 0 4.06 1.73 2.20 < 10 23 0 19.92 16.66 0.85 o 0 24 0 20.50 19.87 1.31 o 2 24 0 37.69 38.60 1.12 o 4 24 0 5.74 1.53 1.82 < 6 24 0 12.73 13.18 0.88 o 8 24 0 13.88 13.45 0.88 o 10 24 0 4.31 8.62 2.38 < 2 25 0 19.58 15.70 0.97 o 4 25 0 22.61 22.08 0.98 o 6 25 0 7.78 8.32 1.61 < 8 25 0 7.92 5.09 1.68 < 10 25 0 2.95 4.29 3.53 < 0 26 0 14.19 16.86 1.41 o 2 26 0 57.03 58.90 1.54 o 4 26 0 6.80 6.11 1.67 < 6 26 0 5.81 10.37 2.16 < 8 26 0 8.87 8.37 1.57 < 10 26 0 7.08 9.93 1.60 < 2 27 0 16.05 16.02 1.04 o 4 27 0 11.22 12.00 1.30 o 6 27 0 30.05 30.10 1.08 o 8 27 0 12.83 13.23 1.22 o 0 28 0 0.00 6.58 27.16 < 2 28 0 0.00 1.26 24.60 < 4 28 0 3.35 7.90 3.56 < 6 28 0 29.84 29.26 1.10 o 8 28 0 5.87 4.83 2.43 < 2 29 0 5.18 4.62 2.29 < 4 29 0 6.52 8.34 1.99 < 6 29 0 21.15 19.19 1.07 o 8 29 0 7.16 12.47 1.99 < 0 30 0 12.74 13.35 1.65 o 2 30 0 3.22 3.33 3.71 < 4 30 0 0.00 4.05 25.15 < 6 30 0 14.37 14.16 1.23 o 2 31 0 15.33 16.62 1.11 o 4 31 0 12.94 14.08 1.25 o 6 31 0 8.76 9.17 1.77 < 0 32 0 12.03 16.73 1.87 o 2 32 0 12.48 14.24 1.20 o 4 32 0 19.36 19.79 1.09 o 6 32 0 10.99 12.87 1.54 o 2 33 0 10.23 11.60 1.43 o 4 33 0 18.79 22.06 1.14 o 0 34 0 48.46 54.49 1.96 o 2 34 0 8.38 5.34 1.69 < 1 0 1 4.87 6.37 0.81 o 3 0 1 27.29 26.42 0.53 o 5 0 1 3.71 3.35 1.01 < 7 0 1 27.20 27.11 0.52 o 9 0 1 8.32 8.84 0.60 o 11 0 1 85.59 88.29 1.40 o 13 0 1 1.52 5.92 5.28 < 1 1 1 14.77 14.09 0.30 o 3 1 1 0.00 1.20 12.04 < 5 1 1 11.23 11.37 0.32 o 7 1 1 41.95 41.52 0.48 o 9 1 1 2.28 1.88 1.34 < 11 1 1 9.27 8.51 0.51 o 13 1 1 3.27 4.10 1.73 < 1 2 1 8.75 8.85 0.41 o 3 2 1 49.57 49.53 0.58 o 5 2 1 1.82 1.47 1.51 < 7 2 1 36.23 36.01 0.41 o 9 2 1 8.56 8.54 0.41 o 11 2 1 8.78 10.22 0.56 o 13 2 1 5.20 3.33 1.15 < 1 3 1 18.54 18.80 0.36 o 3 3 1 72.71 75.93 0.80 o 5 3 1 16.83 15.91 0.34 o 7 3 1 24.13 24.07 0.33 o 9 3 1 4.53 3.32 0.78 < 11 3 1 4.12 4.72 1.06 < 13 3 1 5.78 5.09 0.98 < 1 4 1 49.24 49.88 0.68 o 3 4 1 60.53 60.13 0.71 o 5 4 1 1.14 1.80 2.68 < 7 4 1 4.97 3.99 0.58 o 9 4 1 6.50 7.15 0.56 o 11 4 1 6.28 7.94 0.79 o 13 4 1 2.12 0.31 2.71 < 1 5 1 53.05 54.76 0.64 o 3 5 1 7.91 8.33 0.45 o 5 5 1 40.01 40.10 0.50 o 7 5 1 11.67 11.60 0.33 o 9 5 1 5.06 6.23 0.73 o 11 5 1 7.72 5.93 0.68 o 13 5 1 2.53 1.51 1.86 < 1 6 1 19.54 18.83 0.33 o 3 6 1 21.73 21.15 0.35 o 5 6 1 68.95 69.34 0.81 o 7 6 1 5.69 6.28 0.59 o 9 6 1 8.17 8.92 0.51 o 11 6 1 7.25 7.79 0.70 o 13 6 1 0.00 1.47 16.05 < 1 7 1 8.26 8.71 0.44 o 3 7 1 1.61 0.31 1.67 < 5 7 1 54.06 53.64 0.61 o 7 7 1 5.67 6.29 0.60 o 9 7 1 37.56 37.85 0.46 o 11 7 1 5.57 5.59 0.85 o 13 7 1 19.20 19.66 0.47 o 1 8 1 3.73 4.20 0.83 < 3 8 1 13.68 12.79 0.31 o 5 8 1 0.32 0.59 10.12 < 7 8 1 1.87 3.98 1.76 < 9 8 1 53.92 53.58 0.62 o 11 8 1 1.84 0.75 2.58 < 13 8 1 48.49 49.12 0.65 o 1 9 1 9.89 10.18 0.41 o 3 9 1 3.00 3.83 0.95 < 5 9 1 18.22 17.18 0.34 o 7 9 1 1.67 1.61 2.12 < 9 9 1 33.09 32.57 0.43 o 11 9 1 8.07 7.59 0.67 o 13 9 1 17.46 17.39 0.54 o 1 10 1 7.47 7.36 0.50 o 3 10 1 4.52 4.06 0.68 o 5 10 1 33.34 32.11 0.44 o 7 10 1 6.56 5.93 0.62 o 9 10 1 44.61 44.69 0.53 o 11 10 1 1.84 2.92 2.77 < 13 10 1 27.78 26.61 0.51 o 1 11 1 26.31 26.76 0.40 o 3 11 1 17.53 16.13 0.32 o 5 11 1 45.88 44.57 0.56 o 7 11 1 3.44 4.15 1.15 < 9 11 1 21.07 19.71 0.43 o 11 11 1 7.40 7.57 0.78 o 13 11 1 13.87 13.87 0.54 o 1 12 1 70.42 71.68 0.79 o 3 12 1 6.95 7.54 0.53 o 5 12 1 28.54 27.26 0.41 o 7 12 1 14.21 14.57 0.43 o 9 12 1 13.68 14.38 0.48 o 11 12 1 6.95 5.87 0.77 o 13 12 1 4.97 2.80 1.30 < 1 13 1 55.89 56.73 0.64 o 3 13 1 49.28 48.27 0.57 o 5 13 1 8.69 8.73 0.51 o 7 13 1 4.90 5.68 0.91 < 9 13 1 4.86 4.49 1.07 < 11 13 1 2.81 2.80 1.94 < 13 13 1 8.91 8.70 0.74 o 1 14 1 11.18 11.11 0.42 o 3 14 1 44.53 44.28 0.55 o 5 14 1 3.66 1.46 1.12 < 7 14 1 26.96 26.63 0.44 o 9 14 1 8.47 8.60 0.64 o 11 14 1 13.48 14.07 0.54 o 13 14 1 1.30 0.32 5.10 < 1 15 1 4.02 1.94 0.93 < 3 15 1 13.10 12.80 0.42 o 5 15 1 5.23 6.99 0.86 o 7 15 1 51.35 51.61 0.70 o 9 15 1 1.61 1.72 3.16 < 11 15 1 5.97 6.11 1.02 < 13 15 1 5.97 2.54 1.27 < 1 16 1 2.14 2.95 2.03 < 3 16 1 1.48 0.68 3.10 < 5 16 1 6.59 7.53 0.80 o 7 16 1 33.08 33.04 0.52 o 9 16 1 1.00 3.51 5.10 < 11 16 1 44.67 45.95 0.69 o 13 16 1 6.48 7.52 1.18 < 1 17 1 3.55 3.48 1.42 < 3 17 1 8.56 9.04 0.68 o 5 17 1 0.00 1.80 15.81 < 7 17 1 2.30 3.03 2.22 < 9 17 1 9.21 9.15 0.68 o 11 17 1 6.81 3.68 0.98 o 1 18 1 5.46 4.38 0.98 < 3 18 1 2.59 3.04 2.09 < 5 18 1 15.83 15.77 0.48 o 7 18 1 39.08 39.53 0.58 o 9 18 1 2.10 2.59 2.72 < 11 18 1 31.32 31.95 0.58 o 1 19 1 18.17 17.42 0.48 o 3 19 1 34.01 34.66 0.54 o 5 19 1 5.90 4.91 0.97 o 7 19 1 50.54 50.54 0.70 o 9 19 1 7.96 8.69 0.81 o 11 19 1 4.07 1.27 1.74 < 1 20 1 26.11 24.68 0.49 o 3 20 1 44.56 45.01 0.64 o 5 20 1 16.59 18.47 0.61 o 7 20 1 16.04 16.70 0.57 o 9 20 1 0.55 1.62 11.59 < 11 20 1 6.86 6.92 1.14 o 1 21 1 46.86 48.09 0.72 o 3 21 1 12.59 12.23 0.57 o 5 21 1 9.32 9.63 0.77 o 7 21 1 7.20 5.58 0.94 o 9 21 1 10.34 10.83 0.77 o 11 21 1 7.28 6.65 1.07 o 1 22 1 32.17 33.60 0.58 o 3 22 1 5.20 4.38 1.26 < 5 22 1 28.73 29.58 0.57 o 7 22 1 3.54 4.11 1.85 < 9 22 1 3.10 3.25 2.36 < 11 22 1 2.39 2.06 3.31 < 1 23 1 24.11 23.98 0.55 o 3 23 1 5.86 5.86 1.17 < 5 23 1 28.64 29.34 0.58 o 7 23 1 4.88 8.07 1.52 < 9 23 1 19.80 20.86 0.65 o 1 24 1 11.78 11.70 0.69 o 3 24 1 5.66 7.75 1.25 < 5 24 1 12.60 13.42 0.72 o 7 24 1 2.37 1.58 3.23 < 9 24 1 23.92 25.14 0.65 o 1 25 1 8.37 8.21 0.96 o 3 25 1 5.52 6.24 1.29 < 5 25 1 11.46 12.31 0.78 o 7 25 1 14.47 16.81 0.70 o 9 25 1 10.92 11.26 0.91 o 1 26 1 16.60 16.60 0.64 o 3 26 1 6.11 5.13 1.29 < 5 26 1 8.02 6.61 1.05 o 7 26 1 5.96 8.47 1.41 < 9 26 1 43.73 45.51 0.75 o 1 27 1 6.83 5.73 1.09 o 3 27 1 15.69 15.88 0.67 o 5 27 1 34.36 35.65 0.71 o 7 27 1 10.00 8.83 0.95 o 9 27 1 14.59 13.70 0.80 o 1 28 1 31.49 32.59 0.67 o 3 28 1 0.00 2.44 19.36 < 5 28 1 29.73 29.17 0.70 o 7 28 1 7.64 6.97 1.18 o 1 29 1 22.61 21.12 0.70 o 3 29 1 15.67 17.07 0.79 o 5 29 1 17.22 17.56 0.79 o 7 29 1 0.84 4.58 11.29 < 1 30 1 17.45 17.23 0.73 o 3 30 1 18.73 19.14 0.74 o 5 30 1 15.87 16.27 0.86 o 7 30 1 7.06 3.93 1.49 < 1 31 1 16.20 15.57 0.75 o 3 31 1 27.08 27.06 0.76 o 5 31 1 6.11 6.65 1.65 < 1 32 1 6.00 3.33 1.49 < 3 32 1 24.44 24.53 0.75 o 5 32 1 12.30 12.69 0.99 o 1 33 1 10.01 10.74 1.00 o 3 33 1 12.07 13.78 0.97 o 0 0 2 98.44 137.03 2.69 o 2 0 2 2.32 0.52 2.67 < 4 0 2 34.38 36.11 0.65 o 6 0 2 4.47 2.29 1.36 < 8 0 2 22.98 22.55 0.63 o 10 0 2 4.42 5.98 1.64 < 12 0 2 1.52 2.30 4.85 < 2 1 2 0.00 0.20 15.97 < 4 1 2 44.92 46.82 0.59 o 6 1 2 1.70 0.77 2.53 < 8 1 2 6.40 6.23 0.88 o 10 1 2 5.81 5.00 0.92 o 12 1 2 11.68 12.07 0.55 o 0 2 2 8.67 7.16 0.82 o 2 2 2 0.00 0.34 14.83 < 4 2 2 31.17 31.45 0.43 o 6 2 2 0.77 1.73 6.13 < 8 2 2 40.06 40.41 0.50 o 10 2 2 1.97 0.28 2.46 < 12 2 2 3.78 0.79 1.49 < 2 3 2 0.00 2.72 14.66 < 4 3 2 14.16 13.97 0.41 o 6 3 2 5.29 3.46 0.88 o 8 3 2 45.65 45.93 0.53 o 10 3 2 6.98 5.25 0.75 o 12 3 2 14.44 15.54 0.56 o 0 4 2 6.48 6.64 1.31 < 2 4 2 4.27 0.54 1.13 < 4 4 2 3.82 1.95 1.15 < 6 4 2 4.67 3.46 0.96 < 8 4 2 30.68 30.66 0.43 o 10 4 2 25.20 24.59 0.45 o 12 4 2 24.36 24.05 0.48 o 2 5 2 9.07 8.90 0.50 o 4 5 2 6.28 7.78 0.68 o 6 5 2 21.00 20.56 0.40 o 8 5 2 5.55 6.07 0.82 o 10 5 2 33.59 34.47 0.51 o 12 5 2 23.26 22.73 0.48 o 0 6 2 4.92 6.42 1.48 < 2 6 2 2.72 0.31 1.49 < 4 6 2 0.00 2.47 14.92 < 6 6 2 58.64 59.06 0.67 o 8 6 2 5.26 5.29 0.88 < 10 6 2 17.03 17.70 0.45 o 12 6 2 10.88 10.55 0.67 o 2 7 2 43.51 43.20 0.53 o 4 7 2 0.00 0.87 14.58 < 6 7 2 51.73 52.30 0.61 o 8 7 2 2.79 3.93 1.83 < 10 7 2 4.86 5.55 1.02 < 12 7 2 2.63 0.34 2.21 < 0 8 2 4.17 3.05 1.44 < 2 8 2 72.83 74.80 0.79 o 4 8 2 2.79 0.24 1.70 < 6 8 2 3.55 2.46 1.31 < 8 8 2 0.00 0.29 16.88 < 10 8 2 4.01 6.55 1.23 < 12 8 2 4.68 5.40 1.20 < 2 9 2 40.54 39.24 0.51 o 4 9 2 7.58 7.74 0.60 o 6 9 2 23.28 22.48 0.41 o 8 9 2 3.10 2.62 1.71 < 10 9 2 9.38 8.59 0.61 o 12 9 2 4.35 1.39 1.36 < 0 10 2 11.65 11.02 0.60 o 2 10 2 46.40 46.15 0.56 o 4 10 2 2.63 2.65 1.64 < 6 10 2 29.27 28.66 0.39 o 8 10 2 3.36 2.15 1.44 < 10 10 2 3.24 3.14 1.45 < 12 10 2 3.30 3.32 2.03 < 2 11 2 19.27 18.54 0.42 o 4 11 2 7.78 8.40 0.65 o 6 11 2 30.76 30.21 0.38 o 8 11 2 7.67 8.39 0.69 o 10 11 2 18.99 18.68 0.44 o 12 11 2 7.66 8.11 0.84 o 0 12 2 15.45 15.22 0.56 o 2 12 2 8.37 8.69 0.62 o 4 12 2 9.63 10.45 0.57 o 6 12 2 21.32 21.13 0.37 o 8 12 2 1.52 2.08 3.36 < 10 12 2 37.19 37.31 0.48 o 12 12 2 35.68 35.66 0.54 o 2 13 2 7.68 7.44 0.69 o 4 13 2 12.24 11.64 0.50 o 6 13 2 1.70 1.99 2.70 < 8 13 2 30.29 30.41 0.47 o 10 13 2 30.29 29.97 0.47 o 12 13 2 32.82 32.21 0.53 o 0 14 2 25.12 23.97 0.63 o 2 14 2 0.00 3.27 15.89 < 4 14 2 20.88 20.35 0.42 o 6 14 2 0.00 1.86 15.33 < 8 14 2 38.56 38.43 0.53 o 10 14 2 10.80 9.17 0.65 o 12 14 2 8.25 9.43 0.87 o 2 15 2 2.79 0.91 1.92 < 4 15 2 56.39 55.76 0.65 o 6 15 2 5.45 3.96 0.99 < 8 15 2 11.95 11.35 0.56 o 10 15 2 4.07 1.07 1.50 < 12 15 2 6.08 3.50 1.19 < 0 16 2 66.43 65.82 1.14 o 2 16 2 8.53 9.03 0.72 o 4 16 2 40.68 39.67 0.51 o 6 16 2 8.37 7.45 0.69 o 8 16 2 4.59 3.26 1.24 < 10 16 2 3.61 5.55 1.73 < 2 17 2 11.97 11.21 0.52 o 4 17 2 0.00 0.98 17.18 < 6 17 2 6.21 5.70 0.89 o 8 17 2 5.86 5.44 1.02 < 10 17 2 1.92 4.45 3.38 < 0 18 2 38.03 39.37 0.74 o 2 18 2 11.08 10.68 0.55 o 4 18 2 37.86 37.40 0.54 o 6 18 2 13.11 12.77 0.57 o 8 18 2 4.57 5.18 1.36 < 10 18 2 0.00 0.58 17.82 < 2 19 2 11.94 11.81 0.55 o 4 19 2 46.13 46.13 0.63 o 6 19 2 4.07 1.29 1.63 < 8 19 2 23.99 23.37 0.56 o 10 19 2 12.46 12.93 0.73 o 0 20 2 5.27 5.88 1.51 < 2 20 2 4.79 4.67 1.21 < 4 20 2 18.64 17.68 0.55 o 6 20 2 15.83 15.81 0.56 o 8 20 2 29.93 29.34 0.56 o 10 20 2 11.38 11.71 0.84 o 2 21 2 15.24 15.79 0.54 o 4 21 2 0.00 4.13 18.57 < 6 21 2 3.13 2.73 2.24 < 8 21 2 11.19 10.91 0.75 o 10 21 2 31.64 31.74 0.64 o 0 22 2 4.69 4.92 2.21 < 2 22 2 6.71 7.76 1.03 o 4 22 2 3.61 1.11 2.11 < 6 22 2 24.79 24.95 0.53 o 8 22 2 6.77 5.80 1.23 < 2 23 2 22.85 22.34 0.53 o 4 23 2 10.82 10.94 0.87 o 6 23 2 30.80 29.59 0.59 o 8 23 2 6.07 1.21 1.57 < 0 24 2 16.43 17.01 0.74 o 2 24 2 33.81 32.98 0.65 o 4 24 2 1.00 1.45 7.30 < 6 24 2 11.45 11.72 0.97 o 8 24 2 10.22 11.49 0.97 o 2 25 2 13.17 13.64 0.83 o 4 25 2 18.37 18.59 0.64 o 6 25 2 7.61 7.38 1.22 o 8 25 2 4.75 4.19 2.03 < 0 26 2 15.22 13.94 0.92 o 2 26 2 48.93 50.99 0.77 o 4 26 2 4.87 5.25 1.75 < 6 26 2 7.95 8.82 1.19 o 2 27 2 14.82 14.22 0.74 o 4 27 2 9.59 10.07 1.04 o 6 27 2 27.67 26.29 0.69 o 0 28 2 9.10 5.39 1.66 < 2 28 2 8.15 1.20 1.25 o 4 28 2 5.75 6.69 1.64 < 6 28 2 27.26 25.79 0.69 o 2 29 2 7.48 3.95 1.35 < 4 29 2 5.77 7.06 1.59 < 0 30 2 12.32 11.56 1.38 o 2 30 2 5.50 2.88 1.79 < 4 30 2 5.90 3.50 1.64 < 2 31 2 13.11 14.25 0.83 o 1 0 3 5.39 3.30 1.69 < 3 0 3 16.67 17.47 0.88 o 5 0 3 1.84 3.12 5.86 < 7 0 3 19.54 20.62 0.66 o 9 0 3 5.97 5.71 1.66 < 11 0 3 62.09 65.74 1.17 o 1 1 3 11.41 9.95 0.63 o 3 1 3 2.37 2.60 3.11 < 5 1 3 5.51 6.62 1.44 < 7 1 3 28.88 29.45 0.46 o 9 1 3 2.65 2.18 2.46 < 11 1 3 6.28 5.79 0.97 o 1 2 3 5.77 4.52 1.06 < 3 2 3 32.85 32.03 0.66 o 5 2 3 0.00 1.99 18.51 < 7 2 3 25.07 24.97 0.46 o 9 2 3 6.51 6.20 1.05 o 11 2 3 6.72 8.18 0.96 o 1 3 3 12.76 12.85 0.59 o 3 3 3 46.47 48.33 0.71 o 5 3 3 8.99 10.53 0.86 o 7 3 3 16.11 17.60 0.53 o 9 3 3 1.76 1.68 3.72 < 11 3 3 0.00 3.02 17.39 < 1 4 3 32.70 33.08 0.52 o 3 4 3 38.26 39.31 0.64 o 5 4 3 0.00 0.11 19.10 < 7 4 3 0.00 1.58 18.51 < 9 4 3 5.80 5.19 1.16 < 11 4 3 8.23 6.79 0.82 o 1 5 3 36.52 36.76 0.57 o 3 5 3 4.54 6.42 1.52 < 5 5 3 25.74 26.69 0.54 o 7 5 3 8.78 8.84 0.81 o 9 5 3 3.05 3.39 2.30 < 11 5 3 0.00 3.92 17.54 < 1 6 3 13.60 14.42 0.75 o 3 6 3 12.65 13.57 0.64 o 5 6 3 45.94 46.88 0.69 o 7 6 3 5.23 3.87 1.34 < 9 6 3 5.55 6.40 1.23 < 11 6 3 6.17 6.08 1.13 < 1 7 3 2.37 5.03 2.79 < 3 7 3 3.15 1.77 2.29 < 5 7 3 36.48 37.65 0.61 o 7 7 3 2.85 4.66 2.64 < 9 7 3 26.33 27.21 0.52 o 11 7 3 6.77 3.66 0.95 o 1 8 3 2.02 4.41 3.51 < 3 8 3 5.66 8.20 1.31 < 5 8 3 3.33 1.21 2.15 < 7 8 3 3.30 1.54 2.32 < 9 8 3 40.36 40.00 0.62 o 1 9 3 6.68 6.56 1.09 o 3 9 3 0.00 1.73 18.77 < 5 9 3 11.96 12.85 0.79 o 7 9 3 1.76 1.17 4.26 < 9 9 3 24.01 23.17 0.59 o 1 10 3 3.39 3.57 2.03 < 3 10 3 0.00 2.61 17.96 < 5 10 3 21.70 21.97 0.54 o 7 10 3 3.05 3.53 2.44 < 9 10 3 33.62 32.96 0.64 o 1 11 3 18.75 17.44 0.57 o 3 11 3 10.55 10.24 0.71 o 5 11 3 31.87 31.71 0.55 o 7 11 3 0.00 2.31 19.43 < 9 11 3 14.66 15.34 0.75 o 1 12 3 48.67 48.50 0.64 o 3 12 3 7.14 5.62 0.94 o 5 12 3 20.96 20.26 0.54 o 7 12 3 9.72 9.95 0.88 o 9 12 3 9.36 10.56 1.06 o 1 13 3 39.75 39.19 0.56 o 3 13 3 34.63 32.99 0.53 o 5 13 3 5.51 5.50 1.36 < 7 13 3 3.83 3.73 1.98 < 9 13 3 4.14 4.30 2.22 < 1 14 3 8.87 8.68 0.78 o 3 14 3 32.46 31.91 0.53 o 5 14 3 0.00 1.55 19.30 < 7 14 3 18.87 18.61 0.57 o 9 14 3 2.28 6.29 4.01 < 1 15 3 0.00 1.89 18.03 < 3 15 3 10.43 10.35 0.80 o 5 15 3 6.50 4.28 1.31 < 7 15 3 38.36 37.98 0.64 o 9 15 3 0.00 1.12 21.39 < 1 16 3 1.87 3.15 3.50 < 3 16 3 3.55 0.40 2.39 < 5 16 3 5.86 4.54 1.42 < 7 16 3 25.24 25.15 0.64 o 9 16 3 3.85 3.05 2.51 < 1 17 3 0.77 2.12 8.26 < 3 17 3 6.04 5.61 1.32 < 5 17 3 6.90 0.74 1.38 < 7 17 3 4.25 2.39 2.28 < 1 18 3 2.66 2.86 2.42 < 3 18 3 4.18 1.98 2.03 < 5 18 3 9.62 11.31 1.06 o 7 18 3 30.56 28.86 0.68 o 1 19 3 11.19 12.19 0.70 o 3 19 3 26.37 24.62 0.54 o 5 19 3 6.69 3.47 1.53 < 7 19 3 40.09 38.15 0.73 o 1 20 3 17.19 17.54 0.56 o 3 20 3 35.31 33.44 0.60 o 5 20 3 12.76 12.89 0.92 o 7 20 3 13.82 12.87 0.89 o 1 21 3 37.21 34.76 0.58 o 3 21 3 10.41 9.57 0.95 o 5 21 3 9.72 6.90 1.14 o 7 21 3 4.43 4.27 2.35 < 1 22 3 27.98 25.56 0.67 o 3 22 3 4.36 3.76 2.06 < 5 22 3 23.21 21.79 0.69 o 1 23 3 18.45 17.97 0.67 o 3 23 3 5.88 3.62 1.77 < 5 23 3 24.59 22.77 0.72 o 1 24 3 9.30 8.16 1.08 o 3 24 3 5.16 5.77 2.03 < 1 25 3 5.81 6.52 1.72 < 3 25 3 6.28 4.07 2.09 < 1 26 3 12.62 12.19 1.01 o 0 0 4 68.97 79.80 1.62 o 2 0 4 0.00 0.34 25.45 < 4 0 4 22.22 23.21 1.00 o 6 0 4 3.38 2.35 3.49 < 2 1 4 0.00 1.26 21.85 < 4 1 4 27.77 27.84 0.69 o 6 1 4 3.07 0.27 2.81 < 0 2 4 6.76 5.83 1.68 < 2 2 4 3.33 0.95 2.85 < 4 2 4 19.54 19.24 0.74 o 6 2 4 6.36 2.27 1.58 < 2 3 4 0.00 0.65 21.62 < 4 3 4 7.31 10.02 1.35 < 6 3 4 6.66 2.85 1.50 < 0 4 4 3.54 5.99 3.54 < 2 4 4 3.97 1.38 2.42 < 4 4 4 0.00 1.96 21.68 < 6 4 4 0.00 0.70 22.75 < 2 5 4 4.95 3.85 1.78 < 4 5 4 6.10 6.30 1.54 < 6 5 4 12.97 13.17 0.84 o 0 6 4 3.49 4.77 3.56 < 2 6 4 3.38 0.62 2.53 < 4 6 4 3.48 1.58 2.69 < 6 6 4 34.66 36.33 0.64 o 2 7 4 26.75 25.62 0.61 o 4 7 4 0.00 1.52 22.25 < 6 7 4 31.26 32.96 0.63 o 0 8 4 0.00 1.17 22.58 < 2 8 4 44.57 45.69 0.72 o 4 8 4 0.00 1.18 21.74 < 6 8 4 3.24 2.76 3.07 < 2 9 4 25.14 22.75 0.58 o 4 9 4 7.66 4.19 1.37 < 6 9 4 13.87 14.46 0.82 o 0 10 4 3.03 4.97 3.84 < 2 10 4 30.65 29.31 0.60 o 4 10 4 0.00 1.32 21.45 < 6 10 4 18.00 17.41 0.72 o 2 11 4 12.60 12.52 0.77 o 4 11 4 3.49 3.70 2.58 < 0 12 4 9.45 8.38 1.57 o 2 12 4 7.74 6.10 1.29 o 4 12 4 7.31 6.35 1.38 < 2 13 4 7.96 5.96 1.25 o 4 13 4 6.36 6.21 1.60 < 0 14 4 14.44 13.81 1.13 o 2 14 4 2.90 2.66 3.35 < 4 14 4 11.64 12.45 0.97 o 2 15 4 2.10 0.41 4.58 < 0 16 4 41.91 41.50 0.90 o 2 16 4 4.57 5.57 2.18 < #======================================================================= data_Modulated #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Pb1 S1' _chemical_formula_weight 239.2 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system orthorhombic _space_group_ssg_name 'Bmmm(0\b0)s00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,-x4 3 -x1,x2,-x3,x4+1/2 4 x1,-x2,-x3,-x4+1/2 5 -x1,-x2,-x3,-x4 6 x1,x2,-x3,x4 7 x1,-x2,x3,-x4+1/2 8 -x1,x2,x3,x4+1/2 9 x1+1/2,x2,x3+1/2,x4 10 -x1+1/2,-x2,x3+1/2,-x4 11 -x1+1/2,x2,-x3+1/2,x4+1/2 12 x1+1/2,-x2,-x3+1/2,-x4+1/2 13 -x1+1/2,-x2,-x3+1/2,-x4 14 x1+1/2,x2,-x3+1/2,x4 15 x1+1/2,-x2,x3+1/2,-x4+1/2 16 -x1+1/2,x2,x3+1/2,x4+1/2 _cell_length_a 13.737 _cell_length_b 1.7496 _cell_length_c 4.1448 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 99.6172 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.05556 0.00000 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 18 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0.5 _cell_formula_units_Z 16 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_special_details ? _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 63.789 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 214 _exptl_absorpt_coefficient_mu 681.521 _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_limit_index_m_1_min ? _diffrn_reflns_limit_index_m_1_max ? _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ? _reflns_number_total 756 _reflns_number_gt 454 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0427 _refine_ls_wR_factor_gt 0.0437 _refine_ls_R_factor_all 0.0805 _refine_ls_wR_factor_ref 0.0507 _refine_ls_goodness_of_fit_ref 1.42 _refine_ls_goodness_of_fit_gt 1.60 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 756 _refine_ls_number_parameters 24 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0492 _refine_ls_shift/su_mean 0.0143 _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 243(28) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S 0.125 0.123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Pb -3.394 10.111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Pb0 Pb 0.92118(19) 0.5 0 Uani 0.0443(11) 4 0.0555 d . . . S1 S 0.5 0.5 0 Uani 0.0199(14) 4 0.5 d . . . Pb1 Pb 0 0 0 Uani 0.0174(3) 4 0.5 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pb0 Pb 0.0341(16) 0.068(2) 0.0310(19) 0 0 0 S1 S 0.024(2) 0.018(3) 0.019(2) 0 0 0 Pb1 Pb 0.0184(5) 0.0163(5) 0.0175(5) 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.05556 0.00000 2 0.00000 0.11112 0.00000 3 0.00000 0.16668 0.00000 4 0.00000 0.22224 0.00000 5 0.00000 0.27780 0.00000 6 0.00000 0.33336 0.00000 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Pb0 0.25 0.0555 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id S1x1 S1 x 1 S1y1 S1 y 1 S1z1 S1 z 1 S1x2 S1 x 2 S1y2 S1 y 2 S1z2 S1 z 2 S1x3 S1 x 3 S1y3 S1 y 3 S1z3 S1 z 3 S1x4 S1 x 4 S1y4 S1 y 4 S1z4 S1 z 4 S1x5 S1 x 5 S1y5 S1 y 5 S1z5 S1 z 5 S1x6 S1 x 6 S1y6 S1 y 6 S1z6 S1 z 6 Pb1x1 Pb1 x 1 Pb1y1 Pb1 y 1 Pb1z1 Pb1 z 1 Pb1x2 Pb1 x 2 Pb1y2 Pb1 y 2 Pb1z2 Pb1 z 2 Pb1x3 Pb1 x 3 Pb1y3 Pb1 y 3 Pb1z3 Pb1 z 3 Pb1x4 Pb1 x 4 Pb1y4 Pb1 y 4 Pb1z4 Pb1 z 4 Pb1x5 Pb1 x 5 Pb1y5 Pb1 y 5 Pb1z5 Pb1 z 5 Pb1x6 Pb1 x 6 Pb1y6 Pb1 y 6 Pb1z6 Pb1 z 6 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin S1x1 0 -0.0815(4) S1y1 0 0 S1z1 0 0 S1x2 0 0 S1y2 0 0.080(4) S1z2 0 0 S1x3 0 0.0080(5) S1y3 0 0 S1z3 0 0 S1x4 0 0 S1y4 0 -0.018(4) S1z4 0 0 S1x5 0 -0.0063(5) S1y5 0 0 S1z5 0 0 S1x6 0 0 S1y6 0 -0.054(4) S1z6 0 0 Pb1x1 0 0.0188(2) Pb1y1 0 0 Pb1z1 0 0 Pb1x2 0 0 Pb1y2 0 0.1414(6) Pb1z2 0 0 Pb1x3 0 -0.0011(2) Pb1y3 0 0 Pb1z3 0 0 Pb1x4 0 0 Pb1y4 0 -0.0298(7) Pb1z4 0 0 Pb1x5 0 0.00085(16) Pb1y5 0 0 Pb1z5 0 0 Pb1x6 0 0 Pb1y6 0 -0.0157(8) Pb1z6 0 0 loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w S1 -1.125 0 0 0 0.5 Pb1 -0.9722 0 0 0 0.3889 #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_index_m_1 _refln_F_meas _refln_F_calc _refln_F_sigma _refln_include_status 0 0 0 6 30.14 25.17 2.68 o 0 0 0 8 27.26 15.47 3.52 o 2 0 0 2 0.00 4.70 31.50 < 2 0 0 3 14.11 14.97 1.42 o 2 0 0 4 2.47 0.54 7.69 < 2 0 0 5 45.24 40.95 1.37 o 2 0 0 6 6.58 4.42 4.07 < 2 0 0 7 177.22 168.77 4.11 o 2 0 0 8 281.70 262.03 5.87 o 2 0 0 9 167.36 164.54 3.51 o 4 0 0 0 142.52 138.96 4.07 o 4 0 0 1 189.83 178.52 4.01 o 4 0 0 2 126.11 122.40 3.08 o 4 0 0 3 51.55 52.77 1.25 o 4 0 0 4 5.97 7.09 4.18 < 4 0 0 5 30.62 27.45 1.24 o 4 0 0 6 9.27 8.75 2.96 < 4 0 0 7 5.85 0.83 4.79 < 4 0 0 8 0.00 2.52 38.47 < 4 0 0 9 33.61 30.14 1.47 o 6 0 0 0 8.38 8.04 5.31 < 6 0 0 1 6.80 2.77 4.55 < 6 0 0 2 0.00 2.51 39.78 < 6 0 0 3 10.45 14.27 3.25 < 6 0 0 4 17.13 18.43 1.86 o 6 0 0 5 76.47 81.01 1.68 o 6 0 0 6 231.39 224.63 4.45 o 6 0 0 7 207.90 198.01 4.01 o 6 0 0 8 5.22 8.41 6.95 < 6 0 0 9 88.18 88.77 2.09 o 8 0 0 0 91.02 91.50 2.87 o 8 0 0 1 18.71 21.55 2.49 o 8 0 0 2 157.62 156.29 3.42 o 8 0 0 3 176.59 175.20 3.80 o 8 0 0 4 117.43 115.22 2.39 o 8 0 0 5 21.17 23.91 1.98 o 8 0 0 6 16.26 25.92 2.57 o 8 0 0 7 4.81 10.86 8.21 < 8 0 0 8 3.89 1.04 10.42 < 8 0 0 9 8.49 6.61 5.06 < 10 0 0 0 9.73 16.81 8.04 < 10 0 0 1 14.33 17.74 3.88 < 10 0 0 2 9.27 4.95 5.85 < 10 0 0 3 13.70 23.04 3.67 < 10 0 0 4 90.85 86.14 2.02 o 10 0 0 5 129.30 132.10 2.64 o 10 0 0 6 66.38 65.75 1.81 o 10 0 0 7 21.79 25.91 2.51 o 10 0 0 8 23.99 25.39 2.40 o 10 0 0 9 28.98 36.04 2.14 o 12 0 0 0 24.32 14.07 4.14 < 12 0 0 1 46.43 45.69 2.17 o 12 0 0 2 5.69 5.46 9.87 < 12 0 0 3 61.17 57.73 1.90 o 12 0 0 4 89.07 87.57 2.11 o 12 0 0 5 85.83 81.42 2.10 o 12 0 0 6 34.12 39.05 2.19 o 12 0 0 7 8.75 1.07 6.99 < 12 0 0 8 19.13 16.81 3.34 < 12 0 0 9 13.44 1.70 5.41 < 14 0 0 0 23.20 30.16 3.82 o 14 0 0 1 23.21 13.26 3.22 o 14 0 0 2 61.08 57.60 2.05 o 14 0 0 3 103.73 97.19 2.39 o 14 0 0 4 106.50 104.84 2.64 o 14 0 0 5 22.77 30.33 3.77 o 14 0 0 6 35.55 41.86 2.76 o 14 0 0 7 12.70 14.40 6.82 < 14 0 0 8 22.46 32.99 4.20 < 14 0 0 9 13.09 2.94 7.07 < 0 1 0 -8 46.34 49.29 3.10 o 0 1 0 -6 65.91 64.57 2.40 o 0 1 0 -4 96.78 94.64 4.13 o 0 1 0 -2 240.38 242.56 6.84 o 0 1 0 0 136.02 146.50 4.18 o 0 1 0 2 22.18 18.53 5.61 < 0 1 0 4 24.72 20.32 5.59 < 0 1 0 6 64.82 59.88 4.19 o 0 1 0 8 44.87 56.30 4.47 o 2 1 0 -8 175.97 181.07 3.68 o 2 1 0 -7 72.67 73.24 2.16 o 2 1 0 -6 34.87 34.32 2.24 o 2 1 0 -5 24.70 27.29 2.35 o 2 1 0 -4 17.71 10.12 3.21 < 2 1 0 -3 14.13 4.71 4.12 < 2 1 0 -2 37.31 34.65 2.03 o 2 1 0 -1 39.67 46.32 2.13 o 2 1 0 0 44.24 43.85 1.94 o 2 1 0 1 43.79 46.13 2.02 o 2 1 0 2 21.32 16.31 3.58 < 2 1 0 3 59.85 60.99 2.08 o 2 1 0 4 33.52 30.24 2.81 o 2 1 0 5 85.41 81.84 2.59 o 2 1 0 6 119.20 126.31 3.75 o 2 1 0 7 61.92 49.79 3.13 o 2 1 0 8 180.35 183.11 5.19 o 2 1 0 9 50.74 50.49 3.34 o 4 1 0 -8 12.05 7.66 2.98 < 4 1 0 -7 39.79 38.57 1.53 o 4 1 0 -6 41.69 43.71 1.62 o 4 1 0 -5 48.51 48.56 1.66 o 4 1 0 -4 79.20 80.01 2.11 o 4 1 0 -3 214.01 210.89 4.15 o 4 1 0 -2 146.29 149.22 2.95 o 4 1 0 -1 16.40 4.50 4.53 < 4 1 0 0 141.90 143.49 3.21 o 4 1 0 1 168.58 171.63 3.42 o 4 1 0 2 66.51 65.65 2.03 o 4 1 0 3 14.17 11.83 5.91 < 4 1 0 4 15.87 1.91 5.41 < 4 1 0 5 39.52 42.04 2.56 o 4 1 0 6 18.19 1.60 5.75 < 4 1 0 7 71.51 68.99 3.18 o 4 1 0 8 21.50 17.13 5.29 < 4 1 0 9 35.49 37.91 4.11 o 6 1 0 -8 112.77 111.31 2.33 o 6 1 0 -7 114.03 114.33 2.37 o 6 1 0 -6 78.16 78.40 1.85 o 6 1 0 -5 5.85 5.22 8.25 < 6 1 0 -4 11.23 4.41 4.77 < 6 1 0 -3 4.12 10.46 13.92 < 6 1 0 -2 30.34 32.64 2.29 o 6 1 0 -1 19.75 19.30 3.89 < 6 1 0 0 49.66 46.64 2.08 o 6 1 0 1 11.79 1.22 6.92 < 6 1 0 2 62.92 63.81 2.31 o 6 1 0 3 18.59 11.49 5.84 < 6 1 0 4 87.00 91.12 3.25 o 6 1 0 5 105.40 108.59 3.50 o 6 1 0 6 40.26 41.19 2.81 o 6 1 0 7 24.60 28.95 5.12 < 6 1 0 8 18.37 32.25 6.82 < 6 1 0 9 95.04 97.42 3.54 o 8 1 0 -8 12.73 10.97 3.74 < 8 1 0 -7 33.17 34.93 1.97 o 8 1 0 -6 4.70 11.43 11.39 < 8 1 0 -5 112.81 115.26 2.41 o 8 1 0 -4 141.32 142.82 2.90 o 8 1 0 -3 41.95 41.14 2.00 o 8 1 0 -2 16.69 11.97 4.64 < 8 1 0 -1 13.56 16.64 6.26 < 8 1 0 0 19.60 20.45 4.37 < 8 1 0 1 89.53 86.15 2.56 o 8 1 0 2 106.12 106.53 3.11 o 8 1 0 3 38.04 39.00 2.77 o 8 1 0 4 13.80 22.82 6.32 < 8 1 0 5 12.85 10.43 6.95 < 8 1 0 6 43.90 39.23 2.82 o 8 1 0 7 25.06 14.40 5.32 < 8 1 0 8 28.05 22.24 4.96 < 8 1 0 9 40.58 39.55 3.86 o 10 1 0 -8 11.02 10.99 5.10 < 10 1 0 -7 73.28 70.32 1.93 o 10 1 0 -6 136.30 138.32 3.08 o 10 1 0 -5 107.41 110.97 2.61 o 10 1 0 -4 28.35 32.31 3.00 o 10 1 0 -3 15.39 2.07 5.25 < 10 1 0 -2 21.28 20.89 4.00 < 10 1 0 -1 16.47 16.74 5.36 < 10 1 0 0 2.97 1.27 29.26 < 10 1 0 1 48.87 49.06 2.66 o 10 1 0 2 36.70 40.78 3.07 o 10 1 0 3 112.02 116.34 3.10 o 10 1 0 4 90.27 87.59 3.37 o 10 1 0 5 62.99 52.57 2.76 o 10 1 0 6 13.62 25.54 7.54 < 10 1 0 7 9.30 15.99 11.16 < 10 1 0 8 22.37 28.70 5.08 < 12 1 0 -8 11.93 14.38 6.43 < 12 1 0 -7 22.58 29.91 3.72 o 12 1 0 -6 123.30 123.84 2.96 o 12 1 0 -5 119.55 122.67 2.89 o 12 1 0 -4 30.61 27.81 3.20 o 12 1 0 -3 0.00 13.85 67.45 < 12 1 0 -2 0.00 9.02 69.39 < 12 1 0 -1 0.00 5.73 70.14 < 12 1 0 0 14.12 7.17 6.21 < 12 1 0 1 14.19 19.04 6.30 < 12 1 0 2 49.68 49.16 2.78 o 12 1 0 3 76.87 85.59 2.82 o 14 1 0 -8 11.34 14.63 8.20 < 14 1 0 -7 0.00 10.56 67.88 < 14 1 0 -6 22.45 26.80 4.65 < 14 1 0 -5 68.08 71.48 2.62 o 0 2 0 -8 0.00 15.44 85.89 < 0 2 0 -6 40.30 45.66 5.22 o 0 2 0 -4 38.05 51.41 5.94 o 0 2 0 -2 153.23 171.03 6.38 o 2 2 0 -8 0.00 3.91 77.72 < 2 2 0 -7 16.36 19.19 7.23 < 2 2 0 -6 10.19 11.81 11.69 < 2 2 0 -5 48.47 47.15 3.55 o 2 2 0 -4 39.46 40.90 3.82 o 2 2 0 -3 32.34 34.62 4.54 o 2 2 0 -2 26.51 19.95 5.35 < 4 2 0 -8 10.59 25.78 11.22 < 4 2 0 -7 20.63 22.82 6.30 < 4 2 0 -6 0.00 12.77 79.51 < 4 2 0 -5 40.92 45.06 3.97 o 4 2 0 -4 61.24 63.86 3.51 o 4 2 0 -3 59.43 63.97 3.67 o 6 2 0 -8 94.35 93.37 3.61 o 6 2 0 -7 66.90 60.15 3.45 o 6 2 0 -6 45.42 44.91 3.90 o 6 2 0 -5 27.71 28.81 5.59 < 6 2 0 -4 34.75 43.09 4.89 o 8 2 0 -8 18.55 20.56 7.71 < 8 2 0 -7 22.63 41.13 6.31 < 1 0 1 0 15.39 20.56 2.58 < 1 0 1 1 46.71 45.66 1.07 o 1 0 1 2 27.65 29.06 1.31 o 1 0 1 3 58.63 61.01 1.28 o 1 0 1 4 155.72 155.00 2.64 o 1 0 1 5 167.74 169.07 2.62 o 1 0 1 6 61.80 60.98 1.21 o 1 0 1 7 26.11 28.21 1.40 o 1 0 1 8 11.77 13.44 2.65 < 1 0 1 9 31.27 33.81 1.33 o 3 0 1 0 86.28 85.82 1.88 o 3 0 1 1 0.00 3.41 37.95 < 3 0 1 2 156.76 155.21 2.41 o 3 0 1 3 229.93 225.79 3.41 o 3 0 1 4 191.42 185.74 2.94 o 3 0 1 5 24.99 25.85 1.44 o 3 0 1 6 68.73 67.34 1.30 o 3 0 1 7 5.09 1.29 5.33 < 3 0 1 8 43.26 40.44 1.07 o 3 0 1 9 9.49 12.78 2.98 < 5 0 1 0 11.73 12.04 3.19 < 5 0 1 1 35.51 38.43 1.07 o 5 0 1 2 5.73 7.80 4.83 < 5 0 1 3 53.23 49.26 1.20 o 5 0 1 4 3.63 8.01 8.46 < 5 0 1 5 126.51 127.28 2.03 o 5 0 1 6 218.04 215.47 3.37 o 5 0 1 7 170.94 168.83 2.59 o 5 0 1 8 1.10 1.17 29.03 < 5 0 1 9 57.62 55.77 1.23 o 7 0 1 0 86.01 86.49 1.86 o 7 0 1 1 132.66 132.47 2.01 o 7 0 1 2 114.56 115.89 1.73 o 7 0 1 3 76.31 75.34 1.29 o 7 0 1 4 15.73 12.79 1.84 o 7 0 1 5 36.91 36.38 1.11 o 7 0 1 6 18.01 16.13 1.86 o 7 0 1 7 17.91 25.79 1.92 o 7 0 1 8 5.96 14.91 5.57 < 7 0 1 9 5.29 5.24 6.68 < 9 0 1 0 26.32 28.82 1.92 o 9 0 1 1 7.24 4.84 4.21 < 9 0 1 2 27.05 29.23 1.35 o 9 0 1 3 14.32 11.08 2.48 < 9 0 1 4 20.58 21.22 1.77 o 9 0 1 5 16.02 19.52 2.30 o 9 0 1 6 25.83 26.94 1.63 o 9 0 1 7 118.78 121.32 1.88 o 9 0 1 8 170.50 167.38 2.59 o 9 0 1 9 104.64 103.49 1.72 o 11 0 1 0 270.67 270.50 5.20 o 11 0 1 1 29.31 28.28 1.64 o 11 0 1 2 27.78 28.83 1.79 o 11 0 1 3 13.05 14.90 3.36 < 11 0 1 4 19.85 26.89 2.51 o 11 0 1 5 24.42 18.18 2.17 o 11 0 1 6 22.91 26.59 2.22 o 11 0 1 7 17.60 18.78 2.72 o 11 0 1 8 5.81 5.43 8.13 < 11 0 1 9 25.52 19.81 2.14 o 13 0 1 0 4.85 6.26 16.51 < 13 0 1 1 10.34 15.63 5.45 < 13 0 1 2 16.43 10.05 3.64 < 13 0 1 3 18.28 14.01 3.09 < 13 0 1 4 6.75 2.07 8.53 < 13 0 1 5 7.98 5.47 5.88 < 13 0 1 6 0.00 8.62 50.62 < 13 0 1 7 60.72 63.64 1.61 o 13 0 1 8 153.35 153.69 2.57 o 13 0 1 9 55.23 57.11 1.79 o 1 1 1 -8 23.62 24.47 1.61 o 1 1 1 -7 83.21 87.60 1.53 o 1 1 1 -6 222.67 218.18 3.35 o 1 1 1 -5 176.74 179.56 2.69 o 1 1 1 -4 35.38 34.84 1.39 o 1 1 1 -3 12.74 4.48 2.96 < 1 1 1 -2 6.77 10.75 6.39 < 1 1 1 -1 11.24 12.01 4.47 < 1 1 1 0 17.26 17.32 3.10 < 1 1 1 1 57.47 55.31 1.63 o 1 1 1 2 82.55 78.73 1.76 o 1 1 1 3 148.20 153.26 2.71 o 1 1 1 4 101.72 107.45 2.10 o 1 1 1 5 76.25 78.18 1.91 o 1 1 1 6 37.26 36.74 2.21 o 1 1 1 7 26.47 26.55 3.04 o 1 1 1 8 52.48 52.40 2.07 o 1 1 1 9 21.58 12.09 3.46 o 3 1 1 -8 14.28 12.58 2.15 o 3 1 1 -7 55.43 49.86 1.15 o 3 1 1 -6 21.97 24.26 1.66 o 3 1 1 -5 155.83 153.52 2.38 o 3 1 1 -4 140.80 140.31 2.24 o 3 1 1 -3 41.44 41.12 1.40 o 3 1 1 -2 4.65 0.72 9.94 < 3 1 1 -1 27.07 30.36 2.16 o 3 1 1 0 8.20 7.81 6.56 < 3 1 1 1 107.54 110.25 2.01 o 3 1 1 2 140.91 140.45 2.47 o 3 1 1 3 39.80 42.74 1.84 o 3 1 1 4 16.43 12.36 3.99 < 3 1 1 5 18.51 21.12 3.71 < 3 1 1 6 17.90 27.24 3.94 < 3 1 1 7 17.46 17.80 4.06 < 3 1 1 8 19.32 14.62 4.07 < 3 1 1 9 49.62 51.04 2.18 o 5 1 1 -8 105.44 102.19 1.75 o 5 1 1 -7 145.09 142.28 2.29 o 5 1 1 -6 90.25 87.64 1.58 o 5 1 1 -5 27.50 28.63 1.63 o 5 1 1 -4 11.57 5.44 3.56 < 5 1 1 -3 16.54 21.25 2.73 o 5 1 1 -2 20.84 24.29 2.54 o 5 1 1 -1 0.00 3.97 49.95 < 5 1 1 0 50.05 49.80 1.59 o 5 1 1 1 18.66 13.76 3.08 o 5 1 1 2 52.45 56.47 2.00 o 5 1 1 3 29.47 34.26 2.44 o 5 1 1 4 90.87 93.12 2.03 o 5 1 1 5 90.56 93.79 2.05 o 5 1 1 6 39.85 40.98 2.31 o 5 1 1 7 36.25 42.17 2.48 o 5 1 1 8 25.37 24.29 3.33 o 5 1 1 9 108.66 109.34 2.49 o 7 1 1 -8 20.74 20.18 1.96 o 7 1 1 -7 10.86 12.56 3.63 < 7 1 1 -6 44.94 47.98 1.44 o 7 1 1 -5 15.49 19.53 2.86 < 7 1 1 -4 85.25 84.51 1.64 o 7 1 1 -3 162.39 165.35 2.75 o 7 1 1 -2 104.60 105.66 1.94 o 7 1 1 -1 7.26 9.82 7.05 < 7 1 1 0 123.57 124.06 2.21 o 7 1 1 1 159.82 159.79 2.74 o 7 1 1 2 50.72 51.30 1.86 o 7 1 1 3 22.76 16.93 2.99 o 7 1 1 4 11.19 11.63 5.85 < 7 1 1 5 15.44 25.95 4.78 < 7 1 1 6 7.50 8.50 10.22 < 7 1 1 7 45.77 51.53 2.27 o 7 1 1 8 18.84 23.03 4.47 < 7 1 1 9 31.63 27.95 3.02 o 9 1 1 -8 141.06 142.57 2.19 o 9 1 1 -7 66.62 59.94 1.51 o 9 1 1 -6 43.26 44.78 1.57 o 9 1 1 -5 15.36 15.85 3.40 < 9 1 1 -4 26.80 24.39 2.05 o 9 1 1 -3 5.05 2.11 10.13 < 9 1 1 -2 3.13 5.10 16.23 < 9 1 1 -1 29.12 31.15 2.18 o 9 1 1 0 6.68 12.55 8.54 < 9 1 1 1 25.16 30.36 2.58 o 9 1 1 2 1.61 5.84 39.41 < 9 1 1 3 32.71 37.58 2.45 o 9 1 1 4 9.80 10.27 7.43 < 9 1 1 5 62.61 65.20 2.15 o 9 1 1 6 75.65 79.20 2.18 o 9 1 1 7 34.55 38.71 2.90 o 9 1 1 8 138.29 140.98 2.74 o 9 1 1 9 46.14 44.19 2.57 o 11 1 1 -8 5.81 13.82 8.78 < 11 1 1 -7 23.41 22.77 2.46 o 11 1 1 -6 21.97 23.64 2.46 o 11 1 1 -5 8.91 8.16 6.14 < 11 1 1 -4 42.62 43.98 1.77 o 11 1 1 -3 18.86 22.31 3.23 < 11 1 1 -2 141.26 141.73 2.59 o 11 1 1 -1 21.55 12.82 3.12 o 11 1 1 0 99.04 101.10 2.09 o 11 1 1 1 12.87 7.04 5.51 < 11 1 1 2 21.70 19.99 3.60 o 11 1 1 3 23.01 16.05 3.39 o 11 1 1 4 7.54 5.11 10.48 < 13 1 1 -8 87.84 81.99 1.83 o 13 1 1 -7 43.85 42.97 1.77 o 13 1 1 -6 15.72 11.38 4.11 < 13 1 1 -5 28.17 30.54 2.35 o 13 1 1 -4 4.09 3.15 16.29 < 13 1 1 -3 18.86 9.04 4.02 < 13 1 1 -2 20.49 21.48 3.75 < 1 2 1 -8 99.59 100.48 2.33 o 1 2 1 -7 71.48 67.43 2.32 o 1 2 1 -6 55.19 53.24 2.37 o 1 2 1 -5 51.22 51.50 2.44 o 1 2 1 -4 18.97 10.04 4.71 < 1 2 1 -3 31.66 30.12 3.18 o 3 2 1 -8 0.00 10.15 61.28 < 3 2 1 -7 49.55 54.56 2.56 o 3 2 1 -6 59.24 59.85 2.41 o 3 2 1 -5 85.64 88.82 2.56 o 3 2 1 -4 77.30 74.95 2.50 o 3 2 1 -3 38.17 45.07 3.08 o 5 2 1 -8 94.01 92.96 2.40 o 5 2 1 -7 54.45 56.89 2.55 o 5 2 1 -6 50.19 46.96 2.76 o 5 2 1 -5 19.31 17.79 5.22 < 5 2 1 -4 38.90 42.43 3.15 o 7 2 1 -8 24.16 22.71 3.76 o 7 2 1 -7 2.57 9.75 36.80 < 7 2 1 -6 22.35 15.70 4.69 < 0 0 2 0 311.30 369.03 9.06 o 0 0 2 2 27.44 23.27 2.60 o 0 0 2 4 20.50 20.61 4.14 < 0 0 2 6 15.56 21.16 4.70 < 0 0 2 8 13.20 9.56 4.56 < 2 0 2 0 7.33 1.75 8.45 < 2 0 2 1 0.00 1.35 50.60 < 2 0 2 2 0.00 2.04 47.01 < 2 0 2 3 0.00 8.96 46.48 < 2 0 2 4 13.51 0.86 3.57 < 2 0 2 5 28.67 29.89 1.60 o 2 0 2 6 8.61 1.66 4.71 < 2 0 2 7 137.60 137.86 2.18 o 2 0 2 8 230.32 230.25 3.40 o 2 0 2 9 128.19 126.29 2.06 o 4 0 2 0 108.73 114.93 2.34 o 4 0 2 1 142.05 149.07 2.36 o 4 0 2 2 98.58 100.67 1.68 o 4 0 2 3 44.79 44.98 1.37 o 4 0 2 4 12.06 6.05 3.66 < 4 0 2 5 19.85 24.27 2.15 o 4 0 2 6 0.00 7.48 47.20 < 4 0 2 7 0.00 2.64 46.21 < 4 0 2 8 8.86 0.94 5.35 < 4 0 2 9 23.98 22.11 1.91 o 6 0 2 0 14.16 8.65 4.32 < 6 0 2 1 5.41 2.44 7.99 < 6 0 2 2 2.49 4.39 19.06 < 6 0 2 3 16.73 11.92 2.79 o 6 0 2 4 14.76 12.72 3.04 < 6 0 2 5 66.42 66.29 1.42 o 6 0 2 6 185.44 186.11 2.81 o 6 0 2 7 163.59 164.32 2.52 o 6 0 2 8 11.21 8.40 4.16 < 6 0 2 9 73.61 72.56 1.49 o 8 0 2 0 72.66 74.62 2.12 o 8 0 2 1 20.21 19.37 2.78 o 8 0 2 2 126.68 129.59 2.02 o 8 0 2 3 144.37 145.63 2.22 o 8 0 2 4 97.03 97.27 1.68 o 8 0 2 5 17.56 21.26 2.61 o 8 0 2 6 16.63 22.77 2.80 < 8 0 2 7 8.85 10.37 5.74 < 8 0 2 8 0.00 1.64 53.36 < 8 0 2 9 9.82 6.71 5.37 < 10 0 2 0 13.99 14.57 5.19 < 10 0 2 1 18.38 16.56 2.92 o 10 0 2 2 6.24 3.83 7.76 < 10 0 2 3 22.07 21.05 2.37 o 10 0 2 4 79.69 72.85 1.64 o 10 0 2 5 106.23 111.26 1.93 o 10 0 2 6 53.86 56.31 1.52 o 10 0 2 7 15.36 20.63 3.23 < 10 0 2 8 12.67 21.97 3.91 < 10 0 2 9 29.65 29.34 1.96 o 12 0 2 0 4.81 10.90 15.28 < 12 0 2 1 36.94 38.86 1.78 o 12 0 2 2 11.97 3.62 4.73 < 12 0 2 3 45.65 49.27 1.82 o 12 0 2 4 77.05 74.36 1.70 o 12 0 2 5 73.55 70.64 1.70 o 12 0 2 6 34.41 34.78 2.14 o 12 0 2 7 8.29 1.32 6.98 < 12 0 2 8 14.79 15.59 3.80 < 12 0 2 9 13.74 1.16 4.31 < 0 1 2 -8 36.83 36.74 1.92 o 0 1 2 -6 48.86 48.92 1.84 o 0 1 2 -4 79.45 75.21 2.14 o 0 1 2 -2 210.08 204.93 4.17 o 0 1 2 0 120.28 125.51 2.64 o 0 1 2 2 16.68 17.10 4.77 < 0 1 2 4 14.84 15.88 6.98 < 0 1 2 6 51.97 49.93 2.39 o 0 1 2 8 48.13 47.33 2.95 o 2 1 2 -8 146.73 146.87 2.31 o 2 1 2 -7 60.94 60.51 1.45 o 2 1 2 -6 26.48 28.24 1.97 o 2 1 2 -5 24.28 23.87 2.21 o 2 1 2 -4 0.00 9.25 50.27 < 2 1 2 -3 8.85 2.73 6.04 < 2 1 2 -2 26.97 27.43 2.28 o 2 1 2 -1 37.86 36.99 1.68 o 2 1 2 0 35.05 35.56 1.77 o 2 1 2 1 37.76 37.37 1.77 o 2 1 2 2 15.13 12.95 3.84 < 2 1 2 3 48.20 50.25 1.77 o 2 1 2 4 21.21 24.96 3.25 o 2 1 2 5 72.27 68.61 1.83 o 2 1 2 6 106.91 107.38 2.31 o 2 1 2 7 41.65 43.26 2.66 o 2 1 2 8 154.73 158.47 2.89 o 2 1 2 9 46.85 44.17 2.37 o 4 1 2 -8 8.30 5.41 5.18 < 4 1 2 -7 24.62 29.52 2.07 o 4 1 2 -6 30.45 34.82 1.83 o 4 1 2 -5 38.72 38.33 1.62 o 4 1 2 -4 66.02 65.45 1.49 o 4 1 2 -3 178.31 176.40 2.72 o 4 1 2 -2 128.65 125.19 2.07 o 4 1 2 -1 0.00 3.25 54.36 < 4 1 2 0 119.72 120.33 2.08 o 4 1 2 1 145.88 146.58 2.48 o 4 1 2 2 58.93 55.80 1.83 o 4 1 2 3 0.00 11.06 58.65 < 4 1 2 4 11.41 1.22 6.67 < 4 1 2 5 34.20 34.88 2.78 o 4 1 2 6 3.07 1.69 23.74 < 4 1 2 7 58.07 58.37 2.11 o 4 1 2 8 15.38 14.40 5.53 < 4 1 2 9 30.31 31.99 3.30 o 6 1 2 -8 92.56 91.13 1.53 o 6 1 2 -7 97.27 96.32 1.54 o 6 1 2 -6 67.42 67.33 1.35 o 6 1 2 -5 5.35 4.61 8.64 < 6 1 2 -4 0.00 5.36 48.53 < 6 1 2 -3 17.22 8.50 3.14 < 6 1 2 -2 26.47 25.93 2.21 o 6 1 2 -1 19.65 16.10 2.83 o 6 1 2 0 41.45 38.16 1.86 o 6 1 2 1 12.88 0.83 5.18 < 6 1 2 2 50.05 53.20 1.85 o 6 1 2 3 9.87 9.98 7.09 < 6 1 2 4 78.38 77.14 1.86 o 6 1 2 5 97.38 93.22 2.10 o 6 1 2 6 36.23 36.37 3.10 o 6 1 2 7 24.06 25.17 3.88 o 6 1 2 8 25.14 27.15 3.77 o 6 1 2 9 87.51 84.65 2.34 o 8 1 2 -8 10.64 8.10 4.57 < 8 1 2 -7 24.27 28.24 2.19 o 8 1 2 -6 4.84 8.60 10.52 < 8 1 2 -5 95.79 96.78 1.78 o 8 1 2 -4 121.92 120.84 2.07 o 8 1 2 -3 37.80 36.06 1.80 o 8 1 2 -2 14.53 9.31 3.92 < 8 1 2 -1 18.51 13.30 3.21 < 8 1 2 0 14.45 16.70 4.30 < 8 1 2 1 75.87 73.15 1.92 o 8 1 2 2 94.65 92.41 2.02 o 8 1 2 3 35.39 34.32 2.40 o 8 1 2 4 21.41 19.12 3.92 < 8 1 2 5 19.19 8.41 4.99 < 8 1 2 6 32.32 33.49 3.08 o 8 1 2 7 15.02 11.98 6.43 < 10 1 2 -8 10.24 9.72 4.60 < 10 1 2 -7 60.06 58.84 1.51 o 10 1 2 -6 117.59 118.47 1.91 o 10 1 2 -5 95.79 96.39 1.77 o 10 1 2 -4 34.16 27.97 2.10 o 10 1 2 -3 12.90 0.82 4.74 < 10 1 2 -2 11.41 18.21 5.46 < 10 1 2 -1 6.04 13.49 10.78 < 10 1 2 0 0.00 1.16 56.46 < 10 1 2 1 39.39 41.58 2.34 o 10 1 2 2 35.98 35.13 2.69 o 10 1 2 3 100.07 100.40 2.26 o 12 1 2 -8 10.43 11.39 6.42 < 12 1 2 -7 24.23 26.19 2.66 o 12 1 2 -6 112.85 106.49 2.05 o 12 1 2 -5 103.78 106.15 1.97 o 12 1 2 -4 26.10 24.92 2.77 o 12 1 2 -3 19.24 11.73 3.76 < 0 2 2 -8 28.78 12.59 5.26 < 0 2 2 -6 38.96 38.87 4.39 o 2 2 2 -8 25.78 3.52 3.96 o 2 2 2 -7 23.63 16.01 4.28 < 2 2 2 -6 17.39 9.97 5.65 < 2 2 2 -5 41.47 40.47 2.67 o 4 2 2 -8 18.18 22.03 5.19 < 4 2 2 -7 18.25 19.21 5.03 < 4 2 2 -6 18.64 10.85 5.18 < 6 2 2 -8 86.21 81.68 2.35 o 1 0 3 0 17.05 10.44 5.33 < 1 0 3 1 36.07 31.58 2.02 o 1 0 3 2 18.26 16.21 3.35 < 1 0 3 3 40.34 41.99 1.90 o 1 0 3 4 103.40 104.67 1.95 o 1 0 3 5 115.50 117.93 2.15 o 1 0 3 6 43.00 45.95 2.42 o 1 0 3 7 7.46 17.50 8.82 < 1 0 3 8 6.44 13.08 11.01 < 1 0 3 9 21.12 21.08 3.46 o 3 0 3 0 52.71 56.07 2.83 o 3 0 3 1 7.46 6.94 9.85 < 3 0 3 2 103.89 103.66 2.33 o 3 0 3 3 146.96 153.16 2.69 o 3 0 3 4 121.00 125.64 2.36 o 3 0 3 5 14.37 20.66 4.81 < 3 0 3 6 39.99 43.84 2.08 o 3 0 3 7 9.97 4.18 7.24 < 3 0 3 8 17.89 26.23 4.14 < 3 0 3 9 0.00 5.14 59.31 < 5 0 3 0 5.83 11.49 18.56 < 5 0 3 1 17.44 23.71 4.56 < 5 0 3 2 0.00 8.36 58.46 < 5 0 3 3 28.45 31.00 2.74 o 5 0 3 4 0.00 2.39 60.44 < 5 0 3 5 81.39 85.51 1.89 o 5 0 3 6 145.26 150.13 2.63 o 5 0 3 7 115.37 119.85 2.25 o 5 0 3 8 10.51 2.64 6.80 < 5 0 3 9 37.83 40.48 2.52 o 7 0 3 0 61.80 64.31 2.18 o 7 0 3 1 91.31 93.80 1.72 o 7 0 3 2 79.29 79.78 1.65 o 7 0 3 3 50.95 54.34 1.75 o 7 0 3 4 0.00 6.03 58.42 < 7 0 3 5 27.77 26.85 2.60 o 7 0 3 6 16.55 8.51 4.25 < 7 0 3 7 8.99 19.33 8.34 < 7 0 3 8 10.42 7.83 7.35 < 7 0 3 9 5.53 2.78 13.58 < 9 0 3 0 18.87 20.13 5.26 < 9 0 3 1 8.34 6.12 7.82 < 9 0 3 2 20.60 20.42 3.34 o 9 0 3 3 5.52 5.38 11.82 < 9 0 3 4 18.34 14.72 3.67 < 9 0 3 5 9.63 11.61 7.29 < 9 0 3 6 17.54 18.92 3.91 < 9 0 3 7 83.26 86.56 1.86 o 9 0 3 8 127.62 124.38 2.33 o 9 0 3 9 75.94 73.46 2.00 o 11 0 3 0 196.35 204.50 4.18 o 11 0 3 1 19.86 19.28 3.08 o 11 0 3 2 21.24 22.92 3.04 o 11 0 3 3 0.00 9.38 54.98 < 11 0 3 4 26.03 21.47 2.60 o 11 0 3 5 0.00 11.93 55.39 < 11 0 3 6 19.51 21.22 3.56 < 11 0 3 7 21.41 12.42 3.01 o 1 1 3 -8 10.73 12.52 6.43 < 1 1 3 -7 59.31 57.68 1.91 o 1 1 3 -6 153.89 151.81 2.54 o 1 1 3 -5 125.69 126.94 2.19 o 1 1 3 -4 28.06 26.13 2.48 o 1 1 3 -3 0.00 4.39 57.05 < 1 1 3 -2 5.92 9.60 11.03 < 1 1 3 -1 2.39 7.43 26.87 < 1 1 3 0 8.43 10.30 7.65 < 1 1 3 1 35.40 38.53 2.23 o 1 1 3 2 54.35 55.01 1.84 o 1 1 3 3 117.67 111.35 2.19 o 1 1 3 4 88.48 80.26 2.29 o 1 1 3 5 58.35 58.19 2.20 o 1 1 3 6 29.40 25.61 3.42 o 1 1 3 7 18.37 20.32 5.44 < 1 1 3 8 39.89 37.84 3.20 o 3 1 3 -8 0.00 8.23 56.81 < 3 1 3 -7 33.36 31.09 2.26 o 3 1 3 -6 22.57 16.38 2.98 o 3 1 3 -5 109.51 105.99 2.00 o 3 1 3 -4 102.64 100.43 1.97 o 3 1 3 -3 32.99 32.47 2.53 o 3 1 3 -2 11.21 0.59 7.61 < 3 1 3 -1 19.10 19.02 4.18 < 3 1 3 0 13.24 5.45 6.43 < 3 1 3 1 83.39 77.75 1.90 o 3 1 3 2 111.65 102.85 2.21 o 3 1 3 3 32.92 33.31 3.02 o 3 1 3 4 13.78 9.35 6.53 < 3 1 3 5 18.61 13.87 5.59 < 3 1 3 6 16.33 20.38 6.39 < 3 1 3 7 19.87 11.84 6.62 < 5 1 3 -8 68.61 69.82 1.85 o 5 1 3 -7 100.79 100.22 2.02 o 5 1 3 -6 66.28 64.71 1.83 o 5 1 3 -5 17.42 18.44 4.31 < 5 1 3 -4 0.00 6.10 60.99 < 5 1 3 -3 20.56 13.55 4.13 < 5 1 3 -2 18.53 15.49 4.49 < 5 1 3 -1 21.81 1.71 4.39 < 5 1 3 0 30.41 34.43 3.37 o 5 1 3 1 21.14 8.81 4.83 < 5 1 3 2 40.33 39.95 2.93 o 5 1 3 3 30.72 24.13 3.63 o 5 1 3 4 73.40 67.87 2.30 o 5 1 3 5 77.77 70.97 2.41 o 7 1 3 -8 9.63 11.91 7.76 < 7 1 3 -7 0.00 8.17 61.38 < 7 1 3 -6 30.73 32.14 2.80 o 7 1 3 -5 12.12 13.32 6.26 < 7 1 3 -4 59.69 59.30 1.91 o 7 1 3 -3 121.30 121.18 2.35 o 7 1 3 -2 79.82 79.52 2.17 o 7 1 3 -1 13.46 7.81 7.19 < 7 1 3 0 96.64 90.19 2.37 o 7 1 3 1 126.77 119.84 2.65 o 7 1 3 2 43.71 39.64 2.86 o 7 1 3 3 14.02 13.11 7.43 < 9 1 3 -8 106.32 104.61 2.28 o 9 1 3 -7 46.36 46.25 2.41 o 9 1 3 -6 29.59 32.40 3.36 o 9 1 3 -5 13.07 13.74 7.06 < 9 1 3 -4 7.20 17.58 12.74 < 9 1 3 -3 0.00 0.85 67.69 < 9 1 3 -2 12.14 4.25 7.96 < 0 0 4 0 218.11 247.20 5.56 o 0 0 4 2 21.38 18.25 5.31 < 0 0 4 4 11.19 16.61 11.19 < 0 0 4 6 11.05 16.71 11.25 < 0 0 4 8 0.00 1.70 71.34 < 2 0 4 0 0.00 3.45 80.44 < 2 0 4 1 0.00 4.47 69.12 < 2 0 4 2 10.53 1.19 9.04 < 2 0 4 3 0.00 1.67 68.45 < 2 0 4 4 12.58 2.75 7.61 < 2 0 4 5 15.64 14.40 5.63 < 2 0 4 6 10.69 1.36 8.01 < 2 0 4 7 84.59 81.16 2.10 o 2 0 4 8 140.96 143.64 2.67 o 2 0 4 9 79.50 73.33 2.01 o 4 0 4 0 70.26 72.06 3.25 o 4 0 4 1 87.82 88.68 2.36 o 4 0 4 2 61.79 60.28 2.41 o 4 0 4 3 23.13 31.15 4.29 < 4 0 4 4 0.00 5.19 68.56 < 4 0 4 5 19.30 18.43 4.87 < 4 0 4 6 11.02 6.05 8.48 < 4 0 4 7 0.00 5.18 70.45 < 4 0 4 8 0.00 1.00 68.74 < 4 0 4 9 24.21 10.26 4.34 < 6 0 4 0 10.70 9.03 11.05 < 6 0 4 1 9.71 2.11 8.88 < 6 0 4 2 20.09 6.42 5.01 < 6 0 4 3 21.06 8.01 4.75 < 6 0 4 4 0.00 4.28 72.02 < 6 0 4 5 41.02 41.89 2.69 o 6 0 4 6 109.62 114.79 2.32 o 6 0 4 7 98.87 103.51 2.23 o 6 0 4 8 10.23 8.47 9.72 < 6 0 4 9 43.88 45.10 2.64 o 0 1 4 -8 9.62 18.49 12.10 < 0 1 4 -6 29.89 26.33 4.96 o 0 1 4 -4 45.67 43.51 3.61 o 0 1 4 -2 132.53 129.00 3.13 o 2 1 4 -8 96.94 92.34 2.12 o 2 1 4 -7 39.84 40.12 2.47 o 2 1 4 -6 24.48 19.20 4.06 o 2 1 4 -5 25.16 17.59 3.97 o 2 1 4 -4 9.17 7.50 10.57 < 2 1 4 -3 6.66 1.21 14.39 < 2 1 4 -2 14.46 15.64 6.88 < 4 1 4 -8 0.00 1.95 67.77 < 4 1 4 -7 11.04 15.23 8.16 < 4 1 4 -6 23.14 20.40 4.38 < 4 1 4 -5 20.12 21.21 5.08 < 4 1 4 -4 36.83 40.14 3.08 o 6 1 4 -8 56.92 54.83 2.33 o #======================================================================= data_misfit #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Pb16 S18' _chemical_formula_weight 3892.1 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system orthorhombic _space_group_ssg_name 'Bbmm(0\b0)s00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2+1/2,x3,x4+1/2 3 x1,x2,-x3,x4 4 -x1,x2+1/2,-x3,x4+1/2 5 -x1,-x2,-x3,-x4 6 x1,-x2+1/2,-x3,-x4+1/2 7 -x1,-x2,x3,-x4 8 x1,-x2+1/2,x3,-x4+1/2 9 x1+1/2,x2,x3+1/2,x4 10 -x1+1/2,x2+1/2,x3+1/2,x4+1/2 11 x1+1/2,x2,-x3+1/2,x4 12 -x1+1/2,x2+1/2,-x3+1/2,x4+1/2 13 -x1+1/2,-x2,-x3+1/2,-x4 14 x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 15 -x1+1/2,-x2,x3+1/2,-x4 16 x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 _cell_length_a 13.712 _cell_length_b 1.836 _cell_length_c 4.131 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 103.9989 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.05882 0.00000 _cell_subsystems_number 3 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2nd subsystem' 1 0 0 0 0 1 0 1 0 0 1 0 0 0 0 1 3 '3rd subsystem' 1 0 0 0 0 1 0 -1 0 0 1 0 0 0 0 1 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 17 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_special_details ? _exptl_crystal_type_of_structure comp _exptl_crystal_density_diffrn 124.2498 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 188 _exptl_absorpt_coefficient_mu 1307.66 _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_limit_index_m_1_min ? _diffrn_reflns_limit_index_m_1_max ? _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ? _reflns_number_total 756 _reflns_number_gt 455 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0405 _refine_ls_wR_factor_gt 0.0380 _refine_ls_R_factor_all 0.0780 _refine_ls_wR_factor_ref 0.0436 _refine_ls_goodness_of_fit_ref 1.4453 _refine_ls_goodness_of_fit_gt 1.6481 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 756 _refine_ls_number_parameters 36 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/\s^2^(F)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 223.87 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S 0.125 0.123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Pb -3.394 10.111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group S1 S 2 0.5 0.5 0 Uani 0.0193(12) 4 0.5 d . . . Pb1 Pb 3 0 0 0 Uani 0.0204(3) 4 0.5 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 S 0.023(2) 0.017(2) 0.019(2) 0 0 0 Pb1 Pb 0.0203(4) 0.0219(5) 0.0191(4) 0 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.05882 0.00000 2 0.00000 0.11765 0.00000 3 0.00000 0.17647 0.00000 4 0.00000 0.23529 0.00000 5 0.00000 0.29412 0.00000 6 0.00000 0.35294 0.00000 7 0.00000 0.41176 0.00000 8 0.00000 0.47059 0.00000 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id S1x1 S1 x 1 S1y1 S1 y 1 S1z1 S1 z 1 S1x2 S1 x 2 S1y2 S1 y 2 S1z2 S1 z 2 S1x3 S1 x 3 S1y3 S1 y 3 S1z3 S1 z 3 S1x4 S1 x 4 S1y4 S1 y 4 S1z4 S1 z 4 S1x5 S1 x 5 S1y5 S1 y 5 S1z5 S1 z 5 S1x6 S1 x 6 S1y6 S1 y 6 S1z6 S1 z 6 Pb1x1 Pb1 x 1 Pb1y1 Pb1 y 1 Pb1z1 Pb1 z 1 Pb1x2 Pb1 x 2 Pb1y2 Pb1 y 2 Pb1z2 Pb1 z 2 Pb1x3 Pb1 x 3 Pb1y3 Pb1 y 3 Pb1z3 Pb1 z 3 Pb1x4 Pb1 x 4 Pb1y4 Pb1 y 4 Pb1z4 Pb1 z 4 Pb1x5 Pb1 x 5 Pb1y5 Pb1 y 5 Pb1z5 Pb1 z 5 Pb1x6 Pb1 x 6 Pb1y6 Pb1 y 6 Pb1z6 Pb1 z 6 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin S1x1 0 -0.0816(4) S1y1 0 0 S1z1 0 0 S1x2 0 0 S1y2 0 0.080(4) S1z2 0 0 S1x3 0 0.0083(4) S1y3 0 0 S1z3 0 0 S1x4 0 0 S1y4 0 -0.017(4) S1z4 0 0 S1x5 0 -0.0068(5) S1y5 0 0 S1z5 0 0 S1x6 0 0 S1y6 0 -0.054(4) S1z6 0 0 Pb1x1 0 -0.07096(7) Pb1y1 0 0 Pb1z1 0 0 Pb1x2 0 0 Pb1y2 0 -0.1430(5) Pb1z2 0 0 Pb1x3 0 0.00693(8) Pb1y3 0 0 Pb1z3 0 0 Pb1x4 0 0 Pb1y4 0 0.0662(6) Pb1z4 0 0 Pb1x5 0 -0.00077(8) Pb1y5 0 0 Pb1z5 0 0 Pb1x6 0 0 Pb1y6 0 -0.0479(5) Pb1z6 0 0 loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w S1 -1.125 0 0 0 0.5 Pb1 -1 0 0 0 0.5 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Pb1U111 Pb1 U11 1 Pb1U221 Pb1 U22 1 Pb1U331 Pb1 U33 1 Pb1U121 Pb1 U12 1 Pb1U131 Pb1 U13 1 Pb1U231 Pb1 U23 1 Pb1U112 Pb1 U11 2 Pb1U222 Pb1 U22 2 Pb1U332 Pb1 U33 2 Pb1U122 Pb1 U12 2 Pb1U132 Pb1 U13 2 Pb1U232 Pb1 U23 2 Pb1U113 Pb1 U11 3 Pb1U223 Pb1 U22 3 Pb1U333 Pb1 U33 3 Pb1U123 Pb1 U12 3 Pb1U133 Pb1 U13 3 Pb1U233 Pb1 U23 3 Pb1U114 Pb1 U11 4 Pb1U224 Pb1 U22 4 Pb1U334 Pb1 U33 4 Pb1U124 Pb1 U12 4 Pb1U134 Pb1 U13 4 Pb1U234 Pb1 U23 4 Pb1U115 Pb1 U11 5 Pb1U225 Pb1 U22 5 Pb1U335 Pb1 U33 5 Pb1U125 Pb1 U12 5 Pb1U135 Pb1 U13 5 Pb1U235 Pb1 U23 5 Pb1U116 Pb1 U11 6 Pb1U226 Pb1 U22 6 Pb1U336 Pb1 U33 6 Pb1U126 Pb1 U12 6 Pb1U136 Pb1 U13 6 Pb1U236 Pb1 U23 6 Pb1U117 Pb1 U11 7 Pb1U227 Pb1 U22 7 Pb1U337 Pb1 U33 7 Pb1U127 Pb1 U12 7 Pb1U137 Pb1 U13 7 Pb1U237 Pb1 U23 7 Pb1U118 Pb1 U11 8 Pb1U228 Pb1 U22 8 Pb1U338 Pb1 U33 8 Pb1U128 Pb1 U12 8 Pb1U138 Pb1 U13 8 Pb1U238 Pb1 U23 8 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Pb1U111 0 0 Pb1U221 0 0 Pb1U331 0 0 Pb1U121 0.0006(4) 0 Pb1U131 0 0 Pb1U231 0 0 Pb1U112 -0.0058(6) 0 Pb1U222 -0.0116(7) 0 Pb1U332 -0.0035(7) 0 Pb1U122 0 0 Pb1U132 0 0 Pb1U232 0 0 Pb1U113 0 0 Pb1U223 0 0 Pb1U333 0 0 Pb1U123 0.0010(5) 0 Pb1U133 0 0 Pb1U233 0 0 Pb1U114 0.0048(6) 0 Pb1U224 0.0121(7) 0 Pb1U334 0.0038(7) 0 Pb1U124 0 0 Pb1U134 0 0 Pb1U234 0 0 Pb1U115 0 0 Pb1U225 0 0 Pb1U335 0 0 Pb1U125 -0.0003(5) 0 Pb1U135 0 0 Pb1U235 0 0 Pb1U116 -0.0028(6) 0 Pb1U226 -0.0146(8) 0 Pb1U336 -0.0038(8) 0 Pb1U126 0 0 Pb1U136 0 0 Pb1U236 0 0 Pb1U117 0 0 Pb1U227 0 0 Pb1U337 0 0 Pb1U127 -0.0009(4) 0 Pb1U137 0 0 Pb1U237 0 0 Pb1U118 0.0004(4) 0 Pb1U228 0.0059(5) 0 Pb1U338 0.0007(6) 0 Pb1U128 0 0 Pb1U138 0 0 Pb1U238 0 0 #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_index_m_1 _refln_F_meas _refln_F_calc _refln_F_sigma _refln_include_status 0 0 0 6 9.53 8.09 0.84 o 0 0 0 8 8.62 4.98 1.11 o 2 0 0 2 0.00 1.58 10.00 < 2 0 0 3 4.46 4.61 0.45 o 2 0 0 4 0.77 0.16 2.45 < 2 0 0 5 14.31 12.83 0.41 o 2 0 0 6 2.07 1.34 1.30 < 2 0 0 7 56.04 53.57 1.17 o 2 0 0 8 89.08 83.47 1.63 o 4 0 0 0 45.07 44.09 1.20 o 4 0 0 1 60.03 56.57 1.12 o 4 0 0 2 39.88 38.79 0.89 o 4 0 0 3 16.30 16.66 0.36 o 4 0 0 4 1.90 2.41 1.32 < 4 0 0 5 9.69 8.59 0.38 o 4 0 0 6 2.93 2.96 0.94 < 4 0 0 7 1.84 0.38 1.52 < 4 0 0 8 0.00 0.48 12.14 < 6 0 0 0 2.65 2.30 1.68 < 6 0 0 1 2.17 0.40 1.43 < 6 0 0 2 0.00 0.46 12.55 < 6 0 0 3 3.30 4.55 1.03 < 6 0 0 4 5.41 5.51 0.58 o 6 0 0 5 24.18 25.89 0.47 o 6 0 0 6 73.17 71.22 1.20 o 6 0 0 7 65.74 62.84 1.08 o 6 0 0 8 1.64 2.80 2.22 < 8 0 0 0 28.78 28.37 0.86 o 8 0 0 1 5.92 7.20 0.79 o 8 0 0 2 49.84 49.14 0.96 o 8 0 0 3 55.84 55.75 1.06 o 8 0 0 4 37.13 36.50 0.66 o 8 0 0 5 6.69 7.41 0.62 o 8 0 0 6 5.15 7.58 0.81 o 8 0 0 7 1.52 3.68 2.60 < 8 0 0 8 1.22 0.64 3.31 < 10 0 0 0 3.08 6.61 2.53 < 10 0 0 1 4.53 5.00 1.23 < 10 0 0 2 2.93 0.87 1.84 < 10 0 0 3 4.34 7.14 1.16 < 10 0 0 4 28.73 28.10 0.57 o 10 0 0 5 40.89 41.38 0.73 o 10 0 0 6 20.99 20.82 0.53 o 10 0 0 7 6.89 7.16 0.79 o 10 0 0 8 7.59 8.03 0.75 o 12 0 0 0 7.69 3.86 1.31 < 12 0 0 1 14.68 13.81 0.67 o 12 0 0 2 1.79 1.46 3.13 < 12 0 0 3 19.34 18.15 0.57 o 12 0 0 4 28.17 28.48 0.61 o 12 0 0 5 27.14 25.15 0.61 o 12 0 0 6 10.79 12.31 0.69 o 12 0 0 7 2.77 0.86 2.20 < 12 0 0 8 6.05 5.52 1.06 < 14 0 0 0 7.33 8.67 1.21 o 14 0 0 1 7.34 5.06 1.01 o 14 0 0 2 19.32 17.91 0.62 o 14 0 0 3 32.80 31.18 0.68 o 14 0 0 4 33.68 33.78 0.76 o 14 0 0 5 7.20 9.10 1.19 o 14 0 0 6 11.24 11.67 0.87 o 14 0 0 7 4.01 4.57 2.16 < 14 0 0 8 7.11 9.46 1.32 < 0 1 0 -7 14.65 15.38 0.97 o 0 1 0 -5 20.84 20.58 0.73 o 0 1 0 -3 30.60 30.20 1.27 o 0 1 0 -1 76.01 76.86 2.03 o 0 1 0 1 43.01 46.17 1.25 o 0 1 0 3 7.01 6.23 1.77 < 0 1 0 5 7.82 5.56 1.77 < 0 1 0 7 20.50 19.87 1.31 o 2 1 0 -8 52.92 52.09 0.97 o 2 1 0 -7 55.65 57.29 1.02 o 2 1 0 -6 22.98 23.00 0.64 o 2 1 0 -5 11.03 10.80 0.70 o 2 1 0 -4 7.81 9.01 0.74 o 2 1 0 -3 5.60 3.53 1.02 < 2 1 0 -2 4.47 1.26 1.30 < 2 1 0 -1 11.80 11.42 0.63 o 2 1 0 0 12.55 14.79 0.66 o 2 1 0 1 13.99 13.36 0.60 o 2 1 0 2 13.85 14.58 0.62 o 2 1 0 3 6.75 5.85 1.13 < 2 1 0 4 18.93 19.57 0.63 o 2 1 0 5 10.60 9.53 0.88 o 2 1 0 6 27.01 26.04 0.77 o 2 1 0 7 37.69 39.64 1.12 o 2 1 0 8 19.58 16.09 0.97 o 4 1 0 -8 10.63 9.86 0.45 o 4 1 0 -7 3.81 2.66 0.95 < 4 1 0 -6 12.59 11.99 0.46 o 4 1 0 -5 13.18 13.46 0.50 o 4 1 0 -4 15.34 15.29 0.50 o 4 1 0 -3 25.04 25.38 0.62 o 4 1 0 -2 67.67 67.04 1.13 o 4 1 0 -1 46.26 47.15 0.81 o 4 1 0 0 5.19 1.32 1.43 < 4 1 0 1 44.87 45.30 0.91 o 4 1 0 2 53.31 54.10 0.94 o 4 1 0 3 21.03 20.80 0.61 o 4 1 0 4 4.48 4.32 1.86 < 4 1 0 5 5.02 0.51 1.70 < 4 1 0 6 12.50 13.46 0.80 o 4 1 0 7 5.74 1.14 1.82 < 4 1 0 8 22.61 22.34 0.98 o 6 1 0 -8 27.89 27.79 0.60 o 6 1 0 -7 35.66 35.31 0.64 o 6 1 0 -6 36.06 36.07 0.66 o 6 1 0 -5 24.72 24.53 0.53 o 6 1 0 -4 1.84 1.60 2.60 < 6 1 0 -3 3.55 1.36 1.51 < 6 1 0 -2 1.30 3.72 4.41 < 6 1 0 -1 9.59 10.13 0.72 o 6 1 0 0 6.24 6.51 1.23 < 6 1 0 1 15.71 15.24 0.64 o 6 1 0 2 3.73 0.30 2.19 < 6 1 0 3 19.90 19.52 0.70 o 6 1 0 4 5.88 3.41 1.84 < 6 1 0 5 27.51 29.40 0.99 o 6 1 0 6 33.33 34.40 1.05 o 6 1 0 7 12.73 12.89 0.88 o 6 1 0 8 7.78 9.43 1.61 < 8 1 0 -8 2.68 2.62 1.60 < 8 1 0 -7 4.02 3.74 1.18 < 8 1 0 -6 10.49 11.29 0.61 o 8 1 0 -5 1.48 2.39 3.61 < 8 1 0 -4 35.67 36.36 0.67 o 8 1 0 -3 44.69 45.30 0.80 o 8 1 0 -2 13.27 13.20 0.62 o 8 1 0 -1 5.28 3.65 1.47 < 8 1 0 0 4.29 5.77 1.98 < 8 1 0 1 6.20 6.64 1.38 < 8 1 0 2 28.31 26.90 0.76 o 8 1 0 3 33.56 33.58 0.93 o 8 1 0 4 12.03 12.13 0.86 o 8 1 0 5 4.37 7.15 2.00 < 8 1 0 6 4.06 2.68 2.20 < 8 1 0 7 13.88 12.42 0.88 o 8 1 0 8 7.92 4.52 1.68 < 10 1 0 -8 9.17 11.39 0.67 o 10 1 0 -7 3.49 3.56 1.60 < 10 1 0 -6 23.17 22.57 0.57 o 10 1 0 -5 43.10 43.66 0.87 o 10 1 0 -4 33.97 34.57 0.75 o 10 1 0 -3 8.97 10.72 0.95 o 10 1 0 -2 4.87 0.66 1.66 < 10 1 0 -1 6.73 7.27 1.26 < 10 1 0 0 5.21 5.24 1.70 < 10 1 0 1 0.95 0.57 9.17 < 10 1 0 2 15.46 15.47 0.82 o 10 1 0 3 11.60 14.26 0.97 o 10 1 0 4 35.42 36.21 0.91 o 10 1 0 5 28.55 28.65 1.02 o 10 1 0 6 19.92 16.57 0.85 o 10 1 0 7 4.31 8.48 2.38 < 10 1 0 8 2.95 4.55 3.53 < 12 1 0 -8 4.25 1.42 1.70 < 12 1 0 -7 3.77 4.35 2.03 < 12 1 0 -6 7.14 9.91 1.17 o 12 1 0 -5 38.99 40.18 0.85 o 12 1 0 -4 37.80 37.93 0.83 o 12 1 0 -3 9.68 10.01 1.01 o 12 1 0 -2 0.00 3.95 21.33 < 12 1 0 -1 0.00 2.81 21.97 < 12 1 0 0 0.00 2.29 22.19 < 12 1 0 1 4.46 2.84 1.96 < 12 1 0 2 4.48 5.60 2.00 < 12 1 0 3 15.71 15.88 0.87 o 12 1 0 4 24.31 26.39 0.86 o 14 1 0 -8 4.14 0.77 2.24 < 14 1 0 -7 3.59 4.91 2.59 < 14 1 0 -6 0.00 3.66 21.45 < 14 1 0 -5 7.10 9.57 1.47 < 14 1 0 -4 21.53 22.37 0.80 o 0 2 0 -8 14.19 17.35 1.41 o 0 2 0 -6 0.00 6.19 27.16 < 0 2 0 -4 12.74 14.11 1.65 o 0 2 0 -2 12.03 15.68 1.87 o 0 2 0 0 48.46 54.38 1.96 o 2 2 0 -8 57.03 57.89 1.54 o 2 2 0 -7 16.05 16.08 1.04 o 2 2 0 -6 0.00 1.22 24.60 < 2 2 0 -5 5.18 5.46 2.29 < 2 2 0 -4 3.22 3.41 3.71 < 2 2 0 -3 15.33 15.20 1.11 o 2 2 0 -2 12.48 14.21 1.20 o 2 2 0 -1 10.23 11.51 1.43 o 2 2 0 0 8.38 5.51 1.69 < 4 2 0 -8 6.80 6.39 1.67 < 4 2 0 -7 11.22 11.90 1.30 o 4 2 0 -6 3.35 7.44 3.56 < 4 2 0 -5 6.52 7.88 1.99 < 4 2 0 -4 0.00 4.56 25.15 < 4 2 0 -3 12.94 13.93 1.25 o 4 2 0 -2 19.36 20.19 1.09 o 4 2 0 -1 18.79 20.80 1.14 o 6 2 0 -8 5.81 10.07 2.16 < 6 2 0 -7 30.05 30.39 1.08 o 6 2 0 -6 29.84 29.87 1.10 o 6 2 0 -5 21.15 18.42 1.07 o 6 2 0 -4 14.37 14.11 1.23 o 6 2 0 -3 8.76 9.82 1.77 < 6 2 0 -2 10.99 13.63 1.54 o 8 2 0 -8 8.87 7.60 1.57 < 8 2 0 -7 12.83 13.12 1.22 o 8 2 0 -6 5.87 5.32 2.43 < 8 2 0 -5 7.16 12.58 1.99 < 10 2 0 -8 7.08 8.98 1.60 < 1 0 1 0 4.87 6.52 0.81 o 1 0 1 1 14.77 14.46 0.30 o 1 0 1 2 8.75 9.19 0.41 o 1 0 1 3 18.54 19.23 0.36 o 1 0 1 4 49.24 49.21 0.68 o 1 0 1 5 53.05 53.51 0.64 o 1 0 1 6 19.54 19.30 0.33 o 1 0 1 7 8.26 8.97 0.44 o 1 0 1 8 3.73 4.25 0.83 < 3 0 1 0 27.29 27.05 0.53 o 3 0 1 1 0.00 1.20 12.04 < 3 0 1 2 49.57 49.15 0.58 o 3 0 1 3 72.71 71.69 0.80 o 3 0 1 4 60.53 59.03 0.71 o 3 0 1 5 7.91 7.98 0.45 o 3 0 1 6 21.73 21.03 0.35 o 3 0 1 7 1.61 0.46 1.67 < 3 0 1 8 13.68 12.85 0.31 o 5 0 1 0 3.71 3.50 1.01 < 5 0 1 1 11.23 11.87 0.32 o 5 0 1 2 1.82 2.32 1.51 < 5 0 1 3 16.83 15.80 0.34 o 5 0 1 4 1.14 2.32 2.68 < 5 0 1 5 40.01 40.50 0.50 o 5 0 1 6 68.95 67.93 0.81 o 5 0 1 7 54.06 53.48 0.61 o 5 0 1 8 0.32 0.50 10.12 < 7 0 1 0 27.20 27.89 0.52 o 7 0 1 1 41.95 41.55 0.48 o 7 0 1 2 36.23 36.65 0.41 o 7 0 1 3 24.13 24.37 0.33 o 7 0 1 4 4.97 4.16 0.58 o 7 0 1 5 11.67 11.43 0.33 o 7 0 1 6 5.69 5.70 0.59 o 7 0 1 7 5.67 7.47 0.60 o 7 0 1 8 1.87 4.49 1.76 < 9 0 1 0 8.32 8.29 0.60 o 9 0 1 1 2.28 0.82 1.34 < 9 0 1 2 8.56 9.33 0.41 o 9 0 1 3 4.53 3.50 0.78 < 9 0 1 4 6.50 7.19 0.56 o 9 0 1 5 5.06 5.79 0.73 o 9 0 1 6 8.17 9.02 0.51 o 9 0 1 7 37.56 37.81 0.46 o 9 0 1 8 53.92 53.17 0.62 o 11 0 1 0 85.59 85.70 1.40 o 11 0 1 1 9.27 8.86 0.51 o 11 0 1 2 8.78 10.02 0.56 o 11 0 1 3 4.12 4.53 1.06 < 11 0 1 4 6.28 8.64 0.79 o 11 0 1 5 7.72 5.70 0.68 o 11 0 1 6 7.25 7.63 0.70 o 11 0 1 7 5.57 6.39 0.85 o 11 0 1 8 1.84 0.26 2.58 < 13 0 1 0 1.52 3.67 5.28 < 13 0 1 1 3.27 4.10 1.73 < 13 0 1 2 5.20 3.51 1.15 < 13 0 1 3 5.78 4.79 0.98 < 13 0 1 4 2.12 0.35 2.71 < 13 0 1 5 2.53 0.66 1.86 < 13 0 1 6 0.00 1.71 16.05 < 13 0 1 7 19.20 19.87 0.47 o 13 0 1 8 48.49 48.76 0.65 o 1 1 1 -8 9.89 10.71 0.41 o 1 1 1 -7 7.47 7.58 0.50 o 1 1 1 -6 26.31 27.48 0.40 o 1 1 1 -5 70.42 69.38 0.79 o 1 1 1 -4 55.89 56.66 0.64 o 1 1 1 -3 11.18 11.12 0.42 o 1 1 1 -2 4.02 1.81 0.93 < 1 1 1 -1 2.14 3.14 2.03 < 1 1 1 0 3.55 3.77 1.42 < 1 1 1 1 5.46 5.21 0.98 < 1 1 1 2 18.17 18.00 0.48 o 1 1 1 3 26.11 25.01 0.49 o 1 1 1 4 46.86 48.26 0.72 o 1 1 1 5 32.17 34.24 0.58 o 1 1 1 6 24.11 24.16 0.55 o 1 1 1 7 11.78 11.72 0.69 o 1 1 1 8 8.37 8.85 0.96 o 3 1 1 -8 3.00 4.08 0.95 < 3 1 1 -7 4.52 4.01 0.68 o 3 1 1 -6 17.53 16.02 0.32 o 3 1 1 -5 6.95 7.70 0.53 o 3 1 1 -4 49.28 48.36 0.57 o 3 1 1 -3 44.53 44.40 0.55 o 3 1 1 -2 13.10 12.87 0.42 o 3 1 1 -1 1.48 0.31 3.10 < 3 1 1 0 8.56 9.42 0.68 o 3 1 1 1 2.59 2.46 2.09 < 3 1 1 2 34.01 34.68 0.54 o 3 1 1 3 44.56 44.98 0.64 o 3 1 1 4 12.59 12.92 0.57 o 3 1 1 5 5.20 4.22 1.26 < 3 1 1 6 5.86 6.22 1.17 < 3 1 1 7 5.66 7.95 1.25 < 3 1 1 8 5.52 5.75 1.29 < 5 1 1 -8 18.22 17.97 0.34 o 5 1 1 -7 33.34 32.31 0.44 o 5 1 1 -6 45.88 45.08 0.56 o 5 1 1 -5 28.54 27.93 0.41 o 5 1 1 -4 8.69 9.36 0.51 o 5 1 1 -3 3.66 1.09 1.12 < 5 1 1 -2 5.23 6.49 0.86 o 5 1 1 -1 6.59 7.04 0.80 o 5 1 1 0 0.00 1.40 15.81 < 5 1 1 1 15.83 15.99 0.48 o 5 1 1 2 5.90 4.55 0.97 o 5 1 1 3 16.59 17.84 0.61 o 5 1 1 4 9.32 10.28 0.77 o 5 1 1 5 28.73 29.42 0.57 o 5 1 1 6 28.64 29.38 0.58 o 5 1 1 7 12.60 12.99 0.72 o 5 1 1 8 11.46 12.88 0.78 o 7 1 1 -8 1.67 1.68 2.12 < 7 1 1 -7 6.56 6.50 0.62 o 7 1 1 -6 3.44 3.36 1.15 < 7 1 1 -5 14.21 15.27 0.43 o 7 1 1 -4 4.90 5.86 0.91 < 7 1 1 -3 26.96 26.61 0.44 o 7 1 1 -2 51.35 51.95 0.70 o 7 1 1 -1 33.08 33.66 0.52 o 7 1 1 0 2.30 2.71 2.22 < 7 1 1 1 39.08 39.24 0.58 o 7 1 1 2 50.54 51.01 0.70 o 7 1 1 3 16.04 16.30 0.57 o 7 1 1 4 7.20 5.51 0.94 o 7 1 1 5 3.54 4.60 1.85 < 7 1 1 6 4.88 8.71 1.52 < 7 1 1 7 2.37 1.86 3.23 < 7 1 1 8 14.47 15.75 0.70 o 9 1 1 -8 33.09 32.81 0.43 o 9 1 1 -7 44.61 45.43 0.53 o 9 1 1 -6 21.07 19.24 0.43 o 9 1 1 -5 13.68 14.04 0.48 o 9 1 1 -4 4.86 4.43 1.07 < 9 1 1 -3 8.47 7.86 0.64 o 9 1 1 -2 1.61 1.66 3.16 < 9 1 1 -1 1.00 2.34 5.10 < 9 1 1 0 9.21 9.38 0.68 o 9 1 1 1 2.10 3.14 2.72 < 9 1 1 2 7.96 9.31 0.81 o 9 1 1 3 0.55 2.21 11.59 < 9 1 1 4 10.34 11.81 0.77 o 9 1 1 5 3.10 3.47 2.36 < 9 1 1 6 19.80 20.35 0.65 o 9 1 1 7 23.92 25.36 0.65 o 9 1 1 8 10.92 11.67 0.91 o 11 1 1 -8 8.07 6.10 0.67 o 11 1 1 -7 1.84 3.85 2.77 < 11 1 1 -6 7.40 7.48 0.78 o 11 1 1 -5 6.95 6.43 0.77 o 11 1 1 -4 2.81 2.55 1.94 < 11 1 1 -3 13.48 13.36 0.54 o 11 1 1 -2 5.97 6.39 1.02 < 11 1 1 -1 44.67 45.23 0.69 o 11 1 1 0 6.81 4.31 0.98 o 11 1 1 1 31.32 31.96 0.58 o 11 1 1 2 4.07 1.79 1.74 < 11 1 1 3 6.86 5.94 1.14 o 11 1 1 4 7.28 5.70 1.07 o 11 1 1 5 2.39 1.66 3.31 < 13 1 1 -8 17.46 17.70 0.54 o 13 1 1 -7 27.78 26.54 0.51 o 13 1 1 -6 13.87 13.29 0.54 o 13 1 1 -5 4.97 3.35 1.30 < 13 1 1 -4 8.91 9.54 0.74 o 13 1 1 -3 1.30 0.38 5.10 < 13 1 1 -2 5.97 2.67 1.27 < 13 1 1 -1 6.48 7.81 1.18 < 1 2 1 -8 16.60 16.62 0.64 o 1 2 1 -7 6.83 4.63 1.09 o 1 2 1 -6 31.49 32.36 0.67 o 1 2 1 -5 22.61 20.80 0.70 o 1 2 1 -4 17.45 17.19 0.73 o 1 2 1 -3 16.20 15.70 0.75 o 1 2 1 -2 6.00 2.91 1.49 < 1 2 1 -1 10.01 10.37 1.00 o 3 2 1 -8 6.11 5.50 1.29 < 3 2 1 -7 15.69 16.56 0.67 o 3 2 1 -6 0.00 3.28 19.36 < 3 2 1 -5 15.67 16.75 0.79 o 3 2 1 -4 18.73 19.20 0.74 o 3 2 1 -3 27.08 27.55 0.76 o 3 2 1 -2 24.44 24.16 0.75 o 3 2 1 -1 12.07 13.62 0.97 o 5 2 1 -8 8.02 7.36 1.05 o 5 2 1 -7 34.36 34.97 0.71 o 5 2 1 -6 29.73 29.85 0.70 o 5 2 1 -5 17.22 17.43 0.79 o 5 2 1 -4 15.87 15.65 0.86 o 5 2 1 -3 6.11 6.32 1.65 < 5 2 1 -2 12.30 12.68 0.99 o 7 2 1 -8 5.96 8.01 1.41 < 7 2 1 -7 10.00 8.89 0.95 o 7 2 1 -6 7.64 6.81 1.18 o 7 2 1 -5 0.84 3.52 11.29 < 7 2 1 -4 7.06 4.77 1.49 < 9 2 1 -8 43.73 44.67 0.75 o 9 2 1 -7 14.59 14.39 0.80 o 0 0 2 0 98.44 117.62 2.69 o 0 0 2 2 8.67 7.38 0.82 o 0 0 2 4 6.48 6.61 1.31 < 0 0 2 6 4.92 6.81 1.48 < 0 0 2 8 4.17 3.59 1.44 < 2 0 2 0 2.32 0.05 2.67 < 2 0 2 1 0.00 0.25 15.97 < 2 0 2 2 0.00 0.55 14.83 < 2 0 2 3 0.00 2.63 14.66 < 2 0 2 4 4.27 0.40 1.13 < 2 0 2 5 9.07 9.27 0.50 o 2 0 2 6 2.72 0.47 1.49 < 2 0 2 7 43.51 43.62 0.53 o 2 0 2 8 72.83 72.95 0.79 o 4 0 2 0 34.38 36.43 0.65 o 4 0 2 1 44.92 47.09 0.59 o 4 0 2 2 31.17 31.82 0.43 o 4 0 2 3 14.16 14.28 0.41 o 4 0 2 4 3.82 2.00 1.15 < 4 0 2 5 6.28 7.70 0.68 o 4 0 2 6 0.00 2.37 14.92 < 4 0 2 7 0.00 0.41 14.58 < 4 0 2 8 2.79 0.25 1.70 < 6 0 2 0 4.47 2.60 1.36 < 6 0 2 1 1.70 0.21 2.53 < 6 0 2 2 0.77 0.94 6.13 < 6 0 2 3 5.29 4.02 0.88 o 6 0 2 4 4.67 3.64 0.96 < 6 0 2 5 21.00 21.22 0.40 o 6 0 2 6 58.64 58.82 0.67 o 6 0 2 7 51.73 52.10 0.61 o 6 0 2 8 3.55 2.79 1.31 < 8 0 2 0 22.98 23.12 0.63 o 8 0 2 1 6.40 6.50 0.88 o 8 0 2 2 40.06 40.65 0.50 o 8 0 2 3 45.65 46.29 0.53 o 8 0 2 4 30.68 30.92 0.43 o 8 0 2 5 5.55 6.40 0.82 o 8 0 2 6 5.26 6.50 0.88 < 8 0 2 7 2.79 3.62 1.83 < 8 0 2 8 0.00 0.33 16.88 < 10 0 2 0 4.42 5.78 1.64 < 10 0 2 1 5.81 4.73 0.92 o 10 0 2 2 1.97 0.55 2.46 < 10 0 2 3 6.98 6.39 0.75 o 10 0 2 4 25.20 23.96 0.45 o 10 0 2 5 33.59 34.70 0.51 o 10 0 2 6 17.03 17.86 0.45 o 10 0 2 7 4.86 5.60 1.02 < 10 0 2 8 4.01 7.01 1.23 < 12 0 2 0 1.52 2.85 4.85 < 12 0 2 1 11.68 11.73 0.55 o 12 0 2 2 3.78 0.88 1.49 < 12 0 2 3 14.44 15.36 0.56 o 12 0 2 4 24.36 24.35 0.48 o 12 0 2 5 23.26 21.71 0.48 o 12 0 2 6 10.88 11.01 0.67 o 12 0 2 7 2.63 0.64 2.21 < 12 0 2 8 4.68 5.15 1.20 < 0 1 2 -7 11.65 11.17 0.60 o 0 1 2 -5 15.45 15.47 0.56 o 0 1 2 -3 25.12 23.98 0.63 o 0 1 2 -1 66.43 64.85 1.14 o 0 1 2 1 38.03 39.51 0.74 o 0 1 2 3 5.27 5.74 1.51 < 0 1 2 5 4.69 4.37 2.21 < 0 1 2 7 16.43 16.78 0.74 o 2 1 2 -8 40.54 39.90 0.51 o 2 1 2 -7 46.40 46.37 0.56 o 2 1 2 -6 19.27 19.03 0.42 o 2 1 2 -5 8.37 8.95 0.62 o 2 1 2 -4 7.68 7.84 0.69 o 2 1 2 -3 0.00 3.18 15.89 < 2 1 2 -2 2.79 0.83 1.92 < 2 1 2 -1 8.53 9.36 0.72 o 2 1 2 0 11.97 11.81 0.52 o 2 1 2 1 11.08 10.54 0.55 o 2 1 2 2 11.94 11.66 0.55 o 2 1 2 3 4.79 4.65 1.21 < 2 1 2 4 15.24 16.11 0.54 o 2 1 2 5 6.71 7.88 1.03 o 2 1 2 6 22.85 21.87 0.53 o 2 1 2 7 33.81 33.75 0.65 o 2 1 2 8 13.17 13.94 0.83 o 4 1 2 -8 7.58 7.38 0.60 o 4 1 2 -7 2.63 2.10 1.64 < 4 1 2 -6 7.78 8.91 0.65 o 4 1 2 -5 9.63 10.67 0.57 o 4 1 2 -4 12.24 12.00 0.50 o 4 1 2 -3 20.88 20.73 0.42 o 4 1 2 -2 56.39 56.04 0.65 o 4 1 2 -1 40.68 39.56 0.51 o 4 1 2 0 0.00 0.99 17.18 < 4 1 2 1 37.86 37.98 0.54 o 4 1 2 2 46.13 46.20 0.63 o 4 1 2 3 18.64 17.63 0.55 o 4 1 2 4 0.00 3.98 18.57 < 4 1 2 5 3.61 0.34 2.11 < 4 1 2 6 10.82 11.34 0.87 o 4 1 2 7 1.00 1.23 7.30 < 4 1 2 8 18.37 18.83 0.64 o 6 1 2 -8 23.28 22.73 0.41 o 6 1 2 -7 29.27 28.87 0.39 o 6 1 2 -6 30.76 30.42 0.38 o 6 1 2 -5 21.32 21.06 0.37 o 6 1 2 -4 1.70 1.51 2.70 < 6 1 2 -3 0.00 1.50 15.33 < 6 1 2 -2 5.45 3.27 0.99 < 6 1 2 -1 8.37 7.94 0.69 o 6 1 2 0 6.21 5.44 0.89 o 6 1 2 1 13.11 12.56 0.57 o 6 1 2 2 4.07 0.54 1.63 < 6 1 2 3 15.83 16.10 0.56 o 6 1 2 4 3.13 2.93 2.24 < 6 1 2 5 24.79 24.91 0.53 o 6 1 2 6 30.80 29.59 0.59 o 6 1 2 7 11.45 11.36 0.97 o 6 1 2 8 7.61 8.17 1.22 o 8 1 2 -8 3.10 2.61 1.71 < 8 1 2 -7 3.36 2.85 1.44 < 8 1 2 -6 7.67 9.31 0.69 o 8 1 2 -5 1.52 1.47 3.36 < 8 1 2 -4 30.29 30.44 0.47 o 8 1 2 -3 38.56 38.31 0.53 o 8 1 2 -2 11.95 11.61 0.56 o 8 1 2 -1 4.59 2.87 1.24 < 8 1 2 0 5.86 4.62 1.02 < 8 1 2 1 4.57 5.42 1.36 < 8 1 2 2 23.99 22.90 0.56 o 8 1 2 3 29.93 29.15 0.56 o 8 1 2 4 11.19 10.58 0.75 o 8 1 2 5 6.77 6.13 1.23 < 8 1 2 6 6.07 1.98 1.57 < 8 1 2 7 10.22 10.55 0.97 o 8 1 2 8 4.75 3.78 2.03 < 10 1 2 -8 9.38 9.24 0.61 o 10 1 2 -7 3.24 3.13 1.45 < 10 1 2 -6 18.99 18.87 0.44 o 10 1 2 -5 37.19 37.51 0.48 o 10 1 2 -4 30.29 29.85 0.47 o 10 1 2 -3 10.80 9.41 0.65 o 10 1 2 -2 4.07 0.22 1.50 < 10 1 2 -1 3.61 6.36 1.73 < 10 1 2 0 1.92 4.22 3.38 < 10 1 2 1 0.00 0.53 17.82 < 10 1 2 2 12.46 13.15 0.73 o 10 1 2 3 11.38 12.45 0.84 o 10 1 2 4 31.64 31.11 0.64 o 12 1 2 -8 4.35 1.12 1.36 < 12 1 2 -7 3.30 3.43 2.03 < 12 1 2 -6 7.66 8.65 0.84 o 12 1 2 -5 35.68 34.66 0.54 o 12 1 2 -4 32.82 32.66 0.53 o 12 1 2 -3 8.25 9.04 0.87 o 12 1 2 -2 6.08 3.37 1.19 < 0 2 2 -8 15.22 14.27 0.92 o 0 2 2 -6 9.10 5.10 1.66 < 0 2 2 -4 12.32 12.06 1.38 o 2 2 2 -8 48.93 50.09 0.77 o 2 2 2 -7 14.82 14.08 0.74 o 2 2 2 -6 8.15 1.14 1.25 o 2 2 2 -5 7.48 4.55 1.35 < 2 2 2 -4 5.50 2.91 1.79 < 2 2 2 -3 13.11 13.10 0.83 o 4 2 2 -8 4.87 5.55 1.75 < 4 2 2 -7 9.59 9.85 1.04 o 4 2 2 -6 5.75 6.28 1.64 < 4 2 2 -5 5.77 6.69 1.59 < 4 2 2 -4 5.90 3.88 1.64 < 6 2 2 -8 7.95 8.50 1.19 o 6 2 2 -7 27.67 26.46 0.69 o 6 2 2 -6 27.26 26.10 0.69 o 1 0 3 0 5.39 3.07 1.69 < 1 0 3 1 11.41 9.99 0.63 o 1 0 3 2 5.77 4.95 1.06 < 1 0 3 3 12.76 12.90 0.59 o 1 0 3 4 32.70 33.56 0.52 o 1 0 3 5 36.52 36.89 0.57 o 1 0 3 6 13.60 14.62 0.75 o 1 0 3 7 2.37 5.47 2.79 < 1 0 3 8 2.02 4.28 3.51 < 3 0 3 0 16.67 17.66 0.88 o 3 0 3 1 2.37 2.40 3.11 < 3 0 3 2 32.85 32.67 0.66 o 3 0 3 3 46.47 48.36 0.71 o 3 0 3 4 38.26 40.05 0.64 o 3 0 3 5 4.54 6.02 1.52 < 3 0 3 6 12.65 13.30 0.64 o 3 0 3 7 3.15 1.63 2.29 < 3 0 3 8 5.66 8.22 1.31 < 5 0 3 0 1.84 3.50 5.86 < 5 0 3 1 5.51 6.96 1.44 < 5 0 3 2 0.00 2.24 18.51 < 5 0 3 3 8.99 10.32 0.86 o 5 0 3 4 0.00 0.41 19.10 < 5 0 3 5 25.74 27.22 0.54 o 5 0 3 6 45.94 47.09 0.69 o 5 0 3 7 36.48 37.96 0.61 o 5 0 3 8 3.33 1.05 2.15 < 7 0 3 0 19.54 20.76 0.66 o 7 0 3 1 28.88 29.38 0.46 o 7 0 3 2 25.07 25.16 0.46 o 7 0 3 3 16.11 17.65 0.53 o 7 0 3 4 0.00 2.00 18.51 < 7 0 3 5 8.78 8.58 0.81 o 7 0 3 6 5.23 3.30 1.34 < 7 0 3 7 2.85 5.20 2.64 < 7 0 3 8 3.30 1.97 2.32 < 9 0 3 0 5.97 5.21 1.66 < 9 0 3 1 2.65 1.21 2.46 < 9 0 3 2 6.51 6.70 1.05 o 9 0 3 3 1.76 1.54 3.72 < 9 0 3 4 5.80 5.10 1.16 < 9 0 3 5 3.05 3.31 2.30 < 9 0 3 6 5.55 6.36 1.23 < 9 0 3 7 26.33 26.93 0.52 o 9 0 3 8 40.36 39.52 0.62 o 11 0 3 0 62.09 64.68 1.17 o 11 0 3 1 6.28 6.02 0.97 o 11 0 3 2 6.72 7.95 0.96 o 11 0 3 3 0.00 2.83 17.39 < 11 0 3 4 8.23 7.00 0.82 o 11 0 3 5 0.00 3.72 17.54 < 11 0 3 6 6.17 6.14 1.13 < 11 0 3 7 6.77 4.28 0.95 o 1 1 3 -8 6.68 6.60 1.09 o 1 1 3 -7 3.39 3.88 2.03 < 1 1 3 -6 18.75 18.04 0.57 o 1 1 3 -5 48.67 48.44 0.64 o 1 1 3 -4 39.75 39.60 0.56 o 1 1 3 -3 8.87 8.65 0.78 o 1 1 3 -2 0.00 1.79 18.03 < 1 1 3 -1 1.87 2.96 3.50 < 1 1 3 0 0.77 2.31 8.26 < 1 1 3 1 2.66 3.13 2.42 < 1 1 3 2 11.19 12.62 0.70 o 1 1 3 3 17.19 17.81 0.56 o 1 1 3 4 37.21 34.75 0.58 o 1 1 3 5 27.98 25.79 0.67 o 1 1 3 6 18.45 17.92 0.67 o 1 1 3 7 9.30 8.09 1.08 o 1 1 3 8 5.81 6.72 1.72 < 3 1 3 -8 0.00 1.54 18.77 < 3 1 3 -7 0.00 2.50 17.96 < 3 1 3 -6 10.55 10.34 0.71 o 3 1 3 -5 7.14 5.62 0.94 o 3 1 3 -4 34.63 33.15 0.53 o 3 1 3 -3 32.46 31.78 0.53 o 3 1 3 -2 10.43 10.26 0.80 o 3 1 3 -1 3.55 0.32 2.39 < 3 1 3 0 6.04 5.85 1.32 < 3 1 3 1 4.18 1.72 2.03 < 3 1 3 2 26.37 24.56 0.54 o 3 1 3 3 35.31 32.97 0.60 o 3 1 3 4 10.41 9.91 0.95 o 3 1 3 5 4.36 3.47 2.06 < 3 1 3 6 5.88 3.75 1.77 < 3 1 3 7 5.16 5.88 2.03 < 3 1 3 8 6.28 3.88 2.09 < 5 1 3 -8 11.96 13.08 0.79 o 5 1 3 -7 21.70 22.03 0.54 o 5 1 3 -6 31.87 31.79 0.55 o 5 1 3 -5 20.96 20.60 0.54 o 5 1 3 -4 5.51 6.20 1.36 < 5 1 3 -3 0.00 1.19 19.30 < 5 1 3 -2 6.50 3.71 1.31 < 5 1 3 -1 5.86 4.30 1.42 < 5 1 3 0 6.90 0.60 1.38 < 5 1 3 1 9.62 11.17 1.06 o 5 1 3 2 6.69 3.31 1.53 < 5 1 3 3 12.76 12.34 0.92 o 5 1 3 4 9.72 7.15 1.14 o 5 1 3 5 23.21 21.48 0.69 o 5 1 3 6 24.59 22.33 0.72 o 7 1 3 -8 1.76 1.08 4.26 < 7 1 3 -7 3.05 4.12 2.44 < 7 1 3 -6 0.00 1.79 19.43 < 7 1 3 -5 9.72 10.15 0.88 o 7 1 3 -4 3.83 3.90 1.98 < 7 1 3 -3 18.87 18.63 0.57 o 7 1 3 -2 38.36 38.08 0.64 o 7 1 3 -1 25.24 25.36 0.64 o 7 1 3 0 4.25 2.12 2.28 < 7 1 3 1 30.56 28.53 0.68 o 7 1 3 2 40.09 38.26 0.73 o 7 1 3 3 13.82 12.52 0.89 o 7 1 3 4 4.43 4.25 2.35 < 9 1 3 -8 24.01 23.27 0.59 o 9 1 3 -7 33.62 33.31 0.64 o 9 1 3 -6 14.66 14.85 0.75 o 9 1 3 -5 9.36 10.21 1.06 o 9 1 3 -4 4.14 3.92 2.22 < 9 1 3 -3 2.28 5.65 4.01 < 9 1 3 -2 0.00 0.89 21.39 < 9 1 3 -1 3.85 2.27 2.51 < 1 2 3 -8 12.62 12.06 1.01 o 0 0 4 0 68.97 78.15 1.62 o 0 0 4 2 6.76 5.85 1.68 < 0 0 4 4 3.54 5.49 3.54 < 0 0 4 6 3.49 5.38 3.56 < 0 0 4 8 0.00 1.78 22.58 < 2 0 4 0 0.00 0.11 25.45 < 2 0 4 1 0.00 1.02 21.85 < 2 0 4 2 3.33 0.73 2.85 < 2 0 4 3 0.00 0.22 21.62 < 2 0 4 4 3.97 1.13 2.42 < 2 0 4 5 4.95 4.31 1.78 < 2 0 4 6 3.38 0.50 2.53 < 2 0 4 7 26.75 25.62 0.61 o 2 0 4 8 44.57 45.43 0.72 o 4 0 4 0 22.22 22.88 1.00 o 4 0 4 1 27.77 27.96 0.69 o 4 0 4 2 19.54 18.99 0.74 o 4 0 4 3 7.31 10.03 1.35 < 4 0 4 4 0.00 1.64 21.68 < 4 0 4 5 6.10 6.02 1.54 < 4 0 4 6 3.48 1.65 2.69 < 4 0 4 7 0.00 0.85 22.25 < 4 0 4 8 0.00 1.09 21.74 < 6 0 4 0 3.38 2.88 3.49 < 6 0 4 1 3.07 0.14 2.81 < 6 0 4 2 6.36 1.41 1.58 < 6 0 4 3 6.66 3.10 1.50 < 6 0 4 4 0.00 0.89 22.75 < 6 0 4 5 12.97 13.47 0.84 o 6 0 4 6 34.66 36.09 0.64 o 6 0 4 7 31.26 32.84 0.63 o 6 0 4 8 3.24 2.80 3.07 < 0 1 4 -7 3.03 5.08 3.84 < 0 1 4 -5 9.45 8.08 1.57 o 0 1 4 -3 14.44 13.84 1.13 o 0 1 4 -1 41.91 40.86 0.90 o 2 1 4 -8 25.14 23.14 0.58 o 2 1 4 -7 30.65 29.13 0.60 o 2 1 4 -6 12.60 12.66 0.77 o 2 1 4 -5 7.74 6.19 1.29 o 2 1 4 -4 7.96 5.73 1.25 o 2 1 4 -3 2.90 2.50 3.35 < 2 1 4 -2 2.10 0.26 4.58 < 2 1 4 -1 4.57 5.96 2.18 < 4 1 4 -8 7.66 3.71 1.37 < 4 1 4 -7 0.00 1.23 21.45 < 4 1 4 -6 3.49 4.09 2.58 < 4 1 4 -5 7.31 6.15 1.38 < 4 1 4 -4 6.36 6.50 1.60 < 4 1 4 -3 11.64 12.66 0.97 o 6 1 4 -8 13.87 14.18 0.82 o 6 1 4 -7 18.00 17.33 0.72 o #======================================================================= data_modular_2n_3 #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Pb S' _chemical_formula_weight 239.2 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system orthorhombic _space_group_ssg_name 'Bbmm(0\b0)s00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2+1/2,x3,x4+1/2 3 x1,x2,-x3,x4 4 -x1,x2+1/2,-x3,x4+1/2 5 -x1,-x2,-x3,-x4 6 x1,-x2+1/2,-x3,-x4+1/2 7 -x1,-x2,x3,-x4 8 x1,-x2+1/2,x3,-x4+1/2 9 x1+1/2,x2,x3+1/2,x4 10 -x1+1/2,x2+1/2,x3+1/2,x4+1/2 11 x1+1/2,x2,-x3+1/2,x4 12 -x1+1/2,x2+1/2,-x3+1/2,x4+1/2 13 -x1+1/2,-x2,-x3+1/2,-x4 14 x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 15 -x1+1/2,-x2,x3+1/2,-x4 16 x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 _cell_length_a 13.712 _cell_length_b 1.836 _cell_length_c 4.131 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 103.9989 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.05882 0.00000 _cell_subsystems_number 3 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2nd subsystem' 3 -1 0 14.01 1 0 0 5 0 0 1 0 0 0 0 1 3 '3rd subsystem' 3 1 0 -14.01 1 0 0 -5 0 0 1 0 0 0 0 -1 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 17 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 32 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 293 _cell_special_details ? _exptl_crystal_type_of_structure comp _exptl_crystal_density_diffrn 62.1249 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 198 _exptl_absorpt_coefficient_mu 653.83 _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number 756 _diffrn_reflns_theta_min 3.25 _diffrn_reflns_theta_max 23.34 _diffrn_reflns_theta_full 23.34 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_av_unetI/netI 0.1486 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 2 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_limit_index_m_1_min -8 _diffrn_reflns_limit_index_m_1_max 8 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ? _reflns_number_total 756 _reflns_number_gt 455 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0422 _refine_ls_wR_factor_gt 0.0395 _refine_ls_R_factor_all 0.0794 _refine_ls_wR_factor_ref 0.0450 _refine_ls_goodness_of_fit_ref 1.48 _refine_ls_goodness_of_fit_gt 1.70 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 756 _refine_ls_number_parameters 30 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/\s^2^(F)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0189 _refine_ls_shift/su_mean 0.0085 _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 225(25) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S 0.125 0.123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Pb -3.394 10.111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Pb0 Pb 1 0.92115(18) 0.25 0 Uani 0.0437(10) 4 0.0588 d . . . S0 S 1 0.2798(10) 0.25 0 Uani 0.017(4) 4 0.0588 d . . . Pb1 Pb 2 0 0 0 Uani 0.0171(3) 4 0.4118 d . . . S1 S 2 0 0.5 0 Uani 0.0200(14) 4 0.4706 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pb0 Pb 0.0343(15) 0.065(2) 0.0315(18) 0 0 0 S0 S 0.029(8) 0.007(7) 0.014(8) 0 0 0 Pb1 Pb 0.0176(4) 0.0163(5) 0.0174(5) 0.0013(3) 0 0 S1 S 0.020(2) 0.021(3) 0.019(2) 0.0027(19) 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.05882 0.00000 2 0.00000 0.11765 0.00000 3 0.00000 0.17647 0.00000 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Pb0 0.25 0.0588 S0 0.25 0.0588 Pb1 0 0.4118 S1 0 0.4706 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Pb1x1 Pb1 x 1 Pb1y1 Pb1 y 1 Pb1z1 Pb1 z 1 Pb1x2 Pb1 x 2 Pb1y2 Pb1 y 2 Pb1z2 Pb1 z 2 Pb1x3 Pb1 x 3 Pb1y3 Pb1 y 3 Pb1z3 Pb1 z 3 S1x1 S1 x 1 S1y1 S1 y 1 S1z1 S1 z 1 S1x2 S1 x 2 S1y2 S1 y 2 S1z2 S1 z 2 S1x3 S1 x 3 S1y3 S1 y 3 S1z3 S1 z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Pb1x1 0 0.268(13) Pb1y1 0 -0.207(9) Pb1z1 0 0 Pb1x2 0 -0.242(13) Pb1y2 0 0.273(9) Pb1z2 0 0 Pb1x3 0 0.087(5) Pb1y3 0 -0.098(3) Pb1z3 0 0 S1x1 0 -0.02(3) S1y1 0 -0.37(2) S1z1 0 0 S1x2 0 0.07(3) S1y2 0 0.43(2) S1z2 0 0 S1x3 0 -0.041(14) S1y3 0 -0.176(10) S1z3 0 0 #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_index_m_1 _refln_F_meas _refln_F_calc _refln_F_sigma _refln_include_status 0 0 0 6 9.53 7.80 0.84 o 0 0 0 8 8.62 4.15 1.11 o 2 0 0 2 0.00 1.45 10.00 < 2 0 0 3 4.46 4.65 0.45 o 2 0 0 4 0.77 0.16 2.45 < 2 0 0 5 14.31 12.97 0.41 o 2 0 0 6 2.07 1.33 1.30 < 2 0 0 7 56.04 53.45 1.17 o 2 0 0 8 89.08 83.44 1.63 o 4 0 0 0 45.07 44.01 1.20 o 4 0 0 1 60.03 56.63 1.12 o 4 0 0 2 39.88 38.80 0.89 o 4 0 0 3 16.30 16.60 0.36 o 4 0 0 4 1.90 2.36 1.32 < 4 0 0 5 9.69 8.92 0.38 o 4 0 0 6 2.93 2.66 0.94 < 4 0 0 7 1.84 0.31 1.52 < 4 0 0 8 0.00 0.66 12.14 < 6 0 0 0 2.65 2.87 1.68 < 6 0 0 1 2.17 1.26 1.43 < 6 0 0 2 0.00 1.26 12.55 < 6 0 0 3 3.30 4.21 1.03 < 6 0 0 4 5.41 5.89 0.58 o 6 0 0 5 24.18 25.64 0.47 o 6 0 0 6 73.17 71.41 1.20 o 6 0 0 7 65.74 62.86 1.08 o 6 0 0 8 1.64 2.52 2.22 < 8 0 0 0 28.78 28.81 0.86 o 8 0 0 1 5.92 6.91 0.79 o 8 0 0 2 49.84 49.34 0.96 o 8 0 0 3 55.84 55.51 1.06 o 8 0 0 4 37.13 36.38 0.66 o 8 0 0 5 6.69 7.51 0.62 o 8 0 0 6 5.15 7.93 0.81 o 8 0 0 7 1.52 3.38 2.60 < 8 0 0 8 1.22 0.29 3.31 < 10 0 0 0 3.08 5.67 2.53 < 10 0 0 1 4.53 5.36 1.23 < 10 0 0 2 2.93 1.61 1.84 < 10 0 0 3 4.34 6.84 1.16 < 10 0 0 4 28.73 27.69 0.57 o 10 0 0 5 40.89 41.50 0.73 o 10 0 0 6 20.99 20.74 0.53 o 10 0 0 7 6.89 8.03 0.79 o 10 0 0 8 7.59 7.97 0.75 o 12 0 0 0 7.69 4.65 1.31 < 12 0 0 1 14.68 14.60 0.67 o 12 0 0 2 1.79 1.65 3.13 < 12 0 0 3 19.34 18.25 0.57 o 12 0 0 4 28.17 27.42 0.61 o 12 0 0 5 27.14 26.10 0.61 o 12 0 0 6 10.79 12.38 0.69 o 12 0 0 7 2.77 0.80 2.20 < 12 0 0 8 6.05 5.30 1.06 < 14 0 0 0 7.33 9.70 1.21 o 14 0 0 1 7.34 4.27 1.01 o 14 0 0 2 19.32 18.65 0.62 o 14 0 0 3 32.80 30.67 0.68 o 14 0 0 4 33.68 33.01 0.76 o 14 0 0 5 7.20 10.14 1.19 o 14 0 0 6 11.24 13.55 0.87 o 14 0 0 7 4.01 4.54 2.16 < 14 0 0 8 7.11 10.42 1.32 < 0 1 0 -7 14.65 16.44 0.97 o 0 1 0 -5 20.84 20.33 0.73 o 0 1 0 -3 30.60 30.34 1.27 o 0 1 0 -1 76.01 76.99 2.03 o 0 1 0 1 43.01 46.37 1.25 o 0 1 0 3 7.01 5.79 1.77 < 0 1 0 5 7.82 6.63 1.77 < 0 1 0 7 20.50 19.88 1.31 o 2 1 0 -8 52.92 52.03 0.97 o 2 1 0 -7 55.65 57.31 1.02 o 2 1 0 -6 22.98 23.02 0.64 o 2 1 0 -5 11.03 10.77 0.70 o 2 1 0 -4 7.81 8.53 0.74 o 2 1 0 -3 5.60 3.59 1.02 < 2 1 0 -2 4.47 1.94 1.30 < 2 1 0 -1 11.80 11.11 0.63 o 2 1 0 0 12.55 13.81 0.66 o 2 1 0 1 13.99 14.03 0.60 o 2 1 0 2 13.85 15.51 0.62 o 2 1 0 3 6.75 4.69 1.13 < 2 1 0 4 18.93 19.19 0.63 o 2 1 0 5 10.60 9.42 0.88 o 2 1 0 6 27.01 26.35 0.77 o 2 1 0 7 37.69 39.66 1.12 o 2 1 0 8 19.58 15.76 0.97 o 4 1 0 -8 10.63 9.68 0.45 o 4 1 0 -7 3.81 3.24 0.95 < 4 1 0 -6 12.59 11.62 0.46 o 4 1 0 -5 13.18 13.56 0.50 o 4 1 0 -4 15.34 15.28 0.50 o 4 1 0 -3 25.04 25.33 0.62 o 4 1 0 -2 67.67 66.78 1.13 o 4 1 0 -1 46.26 47.56 0.81 o 4 1 0 0 5.19 1.45 1.43 < 4 1 0 1 44.87 45.18 0.91 o 4 1 0 2 53.31 54.03 0.94 o 4 1 0 3 21.03 20.68 0.61 o 4 1 0 4 4.48 3.74 1.86 < 4 1 0 5 5.02 0.67 1.70 < 4 1 0 6 12.50 12.59 0.80 o 4 1 0 7 5.74 0.27 1.82 < 4 1 0 8 22.61 22.01 0.98 o 6 1 0 -8 27.89 28.00 0.60 o 6 1 0 -7 35.66 35.21 0.64 o 6 1 0 -6 36.06 36.28 0.66 o 6 1 0 -5 24.72 24.76 0.53 o 6 1 0 -4 1.84 1.49 2.60 < 6 1 0 -3 3.55 1.76 1.51 < 6 1 0 -2 1.30 3.23 4.41 < 6 1 0 -1 9.59 10.61 0.72 o 6 1 0 0 6.24 6.52 1.23 < 6 1 0 1 15.71 14.80 0.64 o 6 1 0 2 3.73 0.28 2.19 < 6 1 0 3 19.90 19.67 0.70 o 6 1 0 4 5.88 2.97 1.84 < 6 1 0 5 27.51 29.05 0.99 o 6 1 0 6 33.33 34.47 1.05 o 6 1 0 7 12.73 13.04 0.88 o 6 1 0 8 7.78 8.75 1.61 < 8 1 0 -8 2.68 2.49 1.60 < 8 1 0 -7 4.02 3.23 1.18 < 8 1 0 -6 10.49 10.56 0.61 o 8 1 0 -5 1.48 4.26 3.61 < 8 1 0 -4 35.67 36.87 0.67 o 8 1 0 -3 44.69 45.03 0.80 o 8 1 0 -2 13.27 12.87 0.62 o 8 1 0 -1 5.28 3.83 1.47 < 8 1 0 0 4.29 5.64 1.98 < 8 1 0 1 6.20 6.32 1.38 < 8 1 0 2 28.31 27.10 0.76 o 8 1 0 3 33.56 34.02 0.93 o 8 1 0 4 12.03 12.12 0.86 o 8 1 0 5 4.37 7.58 2.00 < 8 1 0 6 4.06 2.96 2.20 < 8 1 0 7 13.88 12.49 0.88 o 8 1 0 8 7.92 5.00 1.68 < 10 1 0 -8 9.17 11.35 0.67 o 10 1 0 -7 3.49 3.83 1.60 < 10 1 0 -6 23.17 21.99 0.57 o 10 1 0 -5 43.10 43.75 0.87 o 10 1 0 -4 33.97 34.78 0.75 o 10 1 0 -3 8.97 10.08 0.95 o 10 1 0 -2 4.87 0.78 1.66 < 10 1 0 -1 6.73 6.10 1.26 < 10 1 0 0 5.21 5.31 1.70 < 10 1 0 1 0.95 0.42 9.17 < 10 1 0 2 15.46 15.46 0.82 o 10 1 0 3 11.60 12.70 0.97 o 10 1 0 4 35.42 37.58 0.91 o 10 1 0 5 28.55 27.50 1.02 o 10 1 0 6 19.92 17.26 0.85 o 10 1 0 7 4.31 8.05 2.38 < 10 1 0 8 2.95 5.13 3.53 < 12 1 0 -8 4.25 0.48 1.70 < 12 1 0 -7 3.77 4.76 2.03 < 12 1 0 -6 7.14 9.73 1.17 o 12 1 0 -5 38.99 39.72 0.85 o 12 1 0 -4 37.80 38.54 0.83 o 12 1 0 -3 9.68 9.46 1.01 o 12 1 0 -2 0.00 4.60 21.33 < 12 1 0 -1 0.00 3.02 21.97 < 12 1 0 0 0.00 1.79 22.19 < 12 1 0 1 4.46 2.12 1.96 < 12 1 0 2 4.48 5.67 2.00 < 12 1 0 3 15.71 15.47 0.87 o 12 1 0 4 24.31 27.06 0.86 o 14 1 0 -8 4.14 0.78 2.24 < 14 1 0 -7 3.59 4.73 2.59 < 14 1 0 -6 0.00 3.45 21.45 < 14 1 0 -5 7.10 8.39 1.47 < 14 1 0 -4 21.53 22.50 0.80 o 0 2 0 -8 14.19 16.95 1.41 o 0 2 0 -6 0.00 5.86 27.16 < 0 2 0 -4 12.74 14.64 1.65 o 0 2 0 -2 12.03 17.05 1.87 o 0 2 0 0 48.46 53.78 1.96 o 2 2 0 -8 57.03 58.11 1.54 o 2 2 0 -7 16.05 16.03 1.04 o 2 2 0 -6 0.00 1.25 24.60 < 2 2 0 -5 5.18 5.91 2.29 < 2 2 0 -4 3.22 3.63 3.71 < 2 2 0 -3 15.33 15.13 1.11 o 2 2 0 -2 12.48 12.49 1.20 o 2 2 0 -1 10.23 11.87 1.43 o 2 2 0 0 8.38 6.17 1.69 < 4 2 0 -8 6.80 4.52 1.67 < 4 2 0 -7 11.22 12.11 1.30 o 4 2 0 -6 3.35 8.83 3.56 < 4 2 0 -5 6.52 6.75 1.99 < 4 2 0 -4 0.00 3.41 25.15 < 4 2 0 -3 12.94 14.22 1.25 o 4 2 0 -2 19.36 20.21 1.09 o 4 2 0 -1 18.79 20.76 1.14 o 6 2 0 -8 5.81 10.54 2.16 < 6 2 0 -7 30.05 30.61 1.08 o 6 2 0 -6 29.84 29.15 1.10 o 6 2 0 -5 21.15 18.69 1.07 o 6 2 0 -4 14.37 14.55 1.23 o 6 2 0 -3 8.76 9.39 1.77 < 6 2 0 -2 10.99 12.96 1.54 o 8 2 0 -8 8.87 7.30 1.57 < 8 2 0 -7 12.83 12.88 1.22 o 8 2 0 -6 5.87 6.17 2.43 < 8 2 0 -5 7.16 12.81 1.99 < 10 2 0 -8 7.08 9.37 1.60 < 1 0 1 0 4.87 6.53 0.81 o 1 0 1 1 14.77 14.52 0.30 o 1 0 1 2 8.75 9.12 0.41 o 1 0 1 3 18.54 19.22 0.36 o 1 0 1 4 49.24 49.24 0.68 o 1 0 1 5 53.05 53.47 0.64 o 1 0 1 6 19.54 19.45 0.33 o 1 0 1 7 8.26 8.94 0.44 o 1 0 1 8 3.73 4.27 0.83 < 3 0 1 0 27.29 27.18 0.53 o 3 0 1 1 0.00 1.10 12.04 < 3 0 1 2 49.57 49.27 0.58 o 3 0 1 3 72.71 71.66 0.80 o 3 0 1 4 60.53 58.76 0.71 o 3 0 1 5 7.91 8.56 0.45 o 3 0 1 6 21.73 21.77 0.35 o 3 0 1 7 1.61 0.18 1.67 < 3 0 1 8 13.68 12.76 0.31 o 5 0 1 0 3.71 3.59 1.01 < 5 0 1 1 11.23 11.99 0.32 o 5 0 1 2 1.82 2.28 1.51 < 5 0 1 3 16.83 15.64 0.34 o 5 0 1 4 1.14 2.52 2.68 < 5 0 1 5 40.01 40.44 0.50 o 5 0 1 6 68.95 68.03 0.81 o 5 0 1 7 54.06 53.41 0.61 o 5 0 1 8 0.32 0.37 10.12 < 7 0 1 0 27.20 27.27 0.52 o 7 0 1 1 41.95 41.94 0.48 o 7 0 1 2 36.23 36.63 0.41 o 7 0 1 3 24.13 23.91 0.33 o 7 0 1 4 4.97 4.18 0.58 o 7 0 1 5 11.67 11.42 0.33 o 7 0 1 6 5.69 5.50 0.59 o 7 0 1 7 5.67 7.75 0.60 o 7 0 1 8 1.87 4.02 1.76 < 9 0 1 0 8.32 9.52 0.60 o 9 0 1 1 2.28 2.01 1.34 < 9 0 1 2 8.56 9.18 0.41 o 9 0 1 3 4.53 3.43 0.78 < 9 0 1 4 6.50 6.47 0.56 o 9 0 1 5 5.06 6.30 0.73 o 9 0 1 6 8.17 8.31 0.51 o 9 0 1 7 37.56 38.41 0.46 o 9 0 1 8 53.92 53.23 0.62 o 11 0 1 0 85.59 85.71 1.40 o 11 0 1 1 9.27 8.85 0.51 o 11 0 1 2 8.78 9.29 0.56 o 11 0 1 3 4.12 4.65 1.06 < 11 0 1 4 6.28 8.54 0.79 o 11 0 1 5 7.72 5.49 0.68 o 11 0 1 6 7.25 8.47 0.70 o 11 0 1 7 5.57 5.89 0.85 o 11 0 1 8 1.84 2.18 2.58 < 13 0 1 0 1.52 2.68 5.28 < 13 0 1 1 3.27 4.62 1.73 < 13 0 1 2 5.20 3.32 1.15 < 13 0 1 3 5.78 4.59 0.98 < 13 0 1 4 2.12 0.50 2.71 < 13 0 1 5 2.53 1.69 1.86 < 13 0 1 6 0.00 2.63 16.05 < 13 0 1 7 19.20 19.90 0.47 o 13 0 1 8 48.49 48.57 0.65 o 1 1 1 -8 9.89 10.62 0.41 o 1 1 1 -7 7.47 7.61 0.50 o 1 1 1 -6 26.31 27.55 0.40 o 1 1 1 -5 70.42 69.44 0.79 o 1 1 1 -4 55.89 56.39 0.64 o 1 1 1 -3 11.18 11.51 0.42 o 1 1 1 -2 4.02 1.84 0.93 < 1 1 1 -1 2.14 3.19 2.03 < 1 1 1 0 3.55 3.59 1.42 < 1 1 1 1 5.46 5.43 0.98 < 1 1 1 2 18.17 16.98 0.48 o 1 1 1 3 26.11 24.65 0.49 o 1 1 1 4 46.86 48.83 0.72 o 1 1 1 5 32.17 33.25 0.58 o 1 1 1 6 24.11 25.13 0.55 o 1 1 1 7 11.78 11.38 0.69 o 1 1 1 8 8.37 8.20 0.96 o 3 1 1 -8 3.00 4.20 0.95 < 3 1 1 -7 4.52 4.28 0.68 o 3 1 1 -6 17.53 15.70 0.32 o 3 1 1 -5 6.95 7.26 0.53 o 3 1 1 -4 49.28 48.93 0.57 o 3 1 1 -3 44.53 44.19 0.55 o 3 1 1 -2 13.10 13.20 0.42 o 3 1 1 -1 1.48 0.23 3.10 < 3 1 1 0 8.56 9.70 0.68 o 3 1 1 1 2.59 2.74 2.09 < 3 1 1 2 34.01 34.96 0.54 o 3 1 1 3 44.56 44.67 0.64 o 3 1 1 4 12.59 13.10 0.57 o 3 1 1 5 5.20 4.33 1.26 < 3 1 1 6 5.86 6.22 1.17 < 3 1 1 7 5.66 8.01 1.25 < 3 1 1 8 5.52 6.09 1.29 < 5 1 1 -8 18.22 17.53 0.34 o 5 1 1 -7 33.34 32.42 0.44 o 5 1 1 -6 45.88 44.89 0.56 o 5 1 1 -5 28.54 27.68 0.41 o 5 1 1 -4 8.69 8.83 0.51 o 5 1 1 -3 3.66 2.01 1.12 < 5 1 1 -2 5.23 7.41 0.86 o 5 1 1 -1 6.59 8.21 0.80 o 5 1 1 0 0.00 0.75 15.81 < 5 1 1 1 15.83 16.14 0.48 o 5 1 1 2 5.90 4.72 0.97 o 5 1 1 3 16.59 17.87 0.61 o 5 1 1 4 9.32 10.22 0.77 o 5 1 1 5 28.73 29.68 0.57 o 5 1 1 6 28.64 29.71 0.58 o 5 1 1 7 12.60 13.02 0.72 o 5 1 1 8 11.46 13.32 0.78 o 7 1 1 -8 1.67 1.74 2.12 < 7 1 1 -7 6.56 6.25 0.62 o 7 1 1 -6 3.44 3.94 1.15 < 7 1 1 -5 14.21 14.84 0.43 o 7 1 1 -4 4.90 6.17 0.91 < 7 1 1 -3 26.96 26.83 0.44 o 7 1 1 -2 51.35 52.16 0.70 o 7 1 1 -1 33.08 33.09 0.52 o 7 1 1 0 2.30 2.83 2.22 < 7 1 1 1 39.08 39.56 0.58 o 7 1 1 2 50.54 50.50 0.70 o 7 1 1 3 16.04 16.62 0.57 o 7 1 1 4 7.20 5.35 0.94 o 7 1 1 5 3.54 3.38 1.85 < 7 1 1 6 4.88 7.85 1.52 < 7 1 1 7 2.37 3.04 3.23 < 7 1 1 8 14.47 16.79 0.70 o 9 1 1 -8 33.09 32.93 0.43 o 9 1 1 -7 44.61 45.15 0.53 o 9 1 1 -6 21.07 19.17 0.43 o 9 1 1 -5 13.68 14.28 0.48 o 9 1 1 -4 4.86 5.03 1.07 < 9 1 1 -3 8.47 7.69 0.64 o 9 1 1 -2 1.61 0.89 3.16 < 9 1 1 -1 1.00 1.97 5.10 < 9 1 1 0 9.21 9.01 0.68 o 9 1 1 1 2.10 3.75 2.72 < 9 1 1 2 7.96 9.79 0.81 o 9 1 1 3 0.55 2.15 11.59 < 9 1 1 4 10.34 11.48 0.77 o 9 1 1 5 3.10 3.13 2.36 < 9 1 1 6 19.80 20.92 0.65 o 9 1 1 7 23.92 24.82 0.65 o 9 1 1 8 10.92 11.83 0.91 o 11 1 1 -8 8.07 6.92 0.67 o 11 1 1 -7 1.84 4.54 2.77 < 11 1 1 -6 7.40 7.42 0.78 o 11 1 1 -5 6.95 7.23 0.77 o 11 1 1 -4 2.81 2.44 1.94 < 11 1 1 -3 13.48 14.10 0.54 o 11 1 1 -2 5.97 6.81 1.02 < 11 1 1 -1 44.67 44.79 0.69 o 11 1 1 0 6.81 3.85 0.98 o 11 1 1 1 31.32 32.04 0.58 o 11 1 1 2 4.07 2.21 1.74 < 11 1 1 3 6.86 6.45 1.14 o 11 1 1 4 7.28 5.44 1.07 o 11 1 1 5 2.39 1.59 3.31 < 13 1 1 -8 17.46 17.87 0.54 o 13 1 1 -7 27.78 25.79 0.51 o 13 1 1 -6 13.87 13.57 0.54 o 13 1 1 -5 4.97 3.31 1.30 < 13 1 1 -4 8.91 9.66 0.74 o 13 1 1 -3 1.30 1.31 5.10 < 13 1 1 -2 5.97 2.70 1.27 < 13 1 1 -1 6.48 6.80 1.18 < 1 2 1 -8 16.60 16.49 0.64 o 1 2 1 -7 6.83 4.32 1.09 o 1 2 1 -6 31.49 31.50 0.67 o 1 2 1 -5 22.61 21.93 0.70 o 1 2 1 -4 17.45 16.52 0.73 o 1 2 1 -3 16.20 16.71 0.75 o 1 2 1 -2 6.00 3.74 1.49 < 1 2 1 -1 10.01 9.07 1.00 o 3 2 1 -8 6.11 4.74 1.29 < 3 2 1 -7 15.69 16.63 0.67 o 3 2 1 -6 0.00 2.46 19.36 < 3 2 1 -5 15.67 17.29 0.79 o 3 2 1 -4 18.73 19.29 0.74 o 3 2 1 -3 27.08 27.34 0.76 o 3 2 1 -2 24.44 23.74 0.75 o 3 2 1 -1 12.07 14.36 0.97 o 5 2 1 -8 8.02 7.85 1.05 o 5 2 1 -7 34.36 34.96 0.71 o 5 2 1 -6 29.73 29.24 0.70 o 5 2 1 -5 17.22 18.06 0.79 o 5 2 1 -4 15.87 15.39 0.86 o 5 2 1 -3 6.11 6.07 1.65 < 5 2 1 -2 12.30 13.09 0.99 o 7 2 1 -8 5.96 6.44 1.41 < 7 2 1 -7 10.00 9.00 0.95 o 7 2 1 -6 7.64 7.54 1.18 o 7 2 1 -5 0.84 2.94 11.29 < 7 2 1 -4 7.06 4.27 1.49 < 9 2 1 -8 43.73 44.41 0.75 o 9 2 1 -7 14.59 13.96 0.80 o 0 0 2 0 98.44 117.55 2.69 o 0 0 2 2 8.67 7.33 0.82 o 0 0 2 4 6.48 6.47 1.31 < 0 0 2 6 4.92 6.58 1.48 < 0 0 2 8 4.17 2.55 1.44 < 2 0 2 0 2.32 0.45 2.67 < 2 0 2 1 0.00 0.26 15.97 < 2 0 2 2 0.00 0.55 14.83 < 2 0 2 3 0.00 2.76 14.66 < 2 0 2 4 4.27 0.41 1.13 < 2 0 2 5 9.07 9.45 0.50 o 2 0 2 6 2.72 0.41 1.49 < 2 0 2 7 43.51 43.54 0.53 o 2 0 2 8 72.83 72.90 0.79 o 4 0 2 0 34.38 36.40 0.65 o 4 0 2 1 44.92 47.13 0.59 o 4 0 2 2 31.17 31.83 0.43 o 4 0 2 3 14.16 14.22 0.41 o 4 0 2 4 3.82 2.05 1.15 < 4 0 2 5 6.28 7.91 0.68 o 4 0 2 6 0.00 2.34 14.92 < 4 0 2 7 0.00 0.83 14.58 < 4 0 2 8 2.79 0.15 1.70 < 6 0 2 0 4.47 3.00 1.36 < 6 0 2 1 1.70 1.02 2.53 < 6 0 2 2 0.77 1.76 6.13 < 6 0 2 3 5.29 3.51 0.88 o 6 0 2 4 4.67 4.05 0.96 < 6 0 2 5 21.00 20.93 0.40 o 6 0 2 6 58.64 59.02 0.67 o 6 0 2 7 51.73 52.10 0.61 o 6 0 2 8 3.55 2.56 1.31 < 8 0 2 0 22.98 23.45 0.63 o 8 0 2 1 6.40 6.19 0.88 o 8 0 2 2 40.06 40.84 0.50 o 8 0 2 3 45.65 46.09 0.53 o 8 0 2 4 30.68 30.70 0.43 o 8 0 2 5 5.55 6.67 0.82 o 8 0 2 6 5.26 7.00 0.88 < 8 0 2 7 2.79 3.22 1.83 < 8 0 2 8 0.00 0.42 16.88 < 10 0 2 0 4.42 4.90 1.64 < 10 0 2 1 5.81 5.08 0.92 o 10 0 2 2 1.97 1.25 2.46 < 10 0 2 3 6.98 6.34 0.75 o 10 0 2 4 25.20 23.42 0.45 o 10 0 2 5 33.59 34.90 0.51 o 10 0 2 6 17.03 17.77 0.45 o 10 0 2 7 4.86 6.34 1.02 < 10 0 2 8 4.01 6.90 1.23 < 12 0 2 0 1.52 3.59 4.85 < 12 0 2 1 11.68 12.43 0.55 o 12 0 2 2 3.78 1.06 1.49 < 12 0 2 3 14.44 15.58 0.56 o 12 0 2 4 24.36 23.26 0.48 o 12 0 2 5 23.26 22.63 0.48 o 12 0 2 6 10.88 11.06 0.67 o 12 0 2 7 2.63 0.80 2.21 < 12 0 2 8 4.68 4.95 1.20 < 0 1 2 -7 11.65 12.22 0.60 o 0 1 2 -5 15.45 15.41 0.56 o 0 1 2 -3 25.12 24.11 0.63 o 0 1 2 -1 66.43 64.95 1.14 o 0 1 2 1 38.03 39.72 0.74 o 0 1 2 3 5.27 5.34 1.51 < 0 1 2 5 4.69 5.21 2.21 < 0 1 2 7 16.43 16.62 0.74 o 2 1 2 -8 40.54 39.81 0.51 o 2 1 2 -7 46.40 46.44 0.56 o 2 1 2 -6 19.27 19.03 0.42 o 2 1 2 -5 8.37 8.93 0.62 o 2 1 2 -4 7.68 7.48 0.69 o 2 1 2 -3 0.00 3.29 15.89 < 2 1 2 -2 2.79 1.19 1.92 < 2 1 2 -1 8.53 8.74 0.72 o 2 1 2 0 11.97 11.02 0.52 o 2 1 2 1 11.08 11.33 0.55 o 2 1 2 2 11.94 12.57 0.55 o 2 1 2 3 4.79 3.66 1.21 < 2 1 2 4 15.24 15.80 0.54 o 2 1 2 5 6.71 7.73 1.03 o 2 1 2 6 22.85 22.10 0.53 o 2 1 2 7 33.81 33.67 0.65 o 2 1 2 8 13.17 13.69 0.83 o 4 1 2 -8 7.58 7.04 0.60 o 4 1 2 -7 2.63 2.27 1.64 < 4 1 2 -6 7.78 8.83 0.65 o 4 1 2 -5 9.63 10.76 0.57 o 4 1 2 -4 12.24 12.00 0.50 o 4 1 2 -3 20.88 20.67 0.42 o 4 1 2 -2 56.39 55.74 0.65 o 4 1 2 -1 40.68 39.91 0.51 o 4 1 2 0 0.00 1.02 17.18 < 4 1 2 1 37.86 37.83 0.54 o 4 1 2 2 46.13 46.15 0.63 o 4 1 2 3 18.64 17.60 0.55 o 4 1 2 4 0.00 3.54 18.57 < 4 1 2 5 3.61 0.41 2.11 < 4 1 2 6 10.82 10.40 0.87 o 4 1 2 7 1.00 0.30 7.30 < 4 1 2 8 18.37 18.59 0.64 o 6 1 2 -8 23.28 22.90 0.41 o 6 1 2 -7 29.27 28.81 0.39 o 6 1 2 -6 30.76 30.53 0.38 o 6 1 2 -5 21.32 21.28 0.37 o 6 1 2 -4 1.70 1.30 2.70 < 6 1 2 -3 0.00 2.01 15.33 < 6 1 2 -2 5.45 2.65 0.99 < 6 1 2 -1 8.37 8.43 0.69 o 6 1 2 0 6.21 5.47 0.89 o 6 1 2 1 13.11 12.10 0.57 o 6 1 2 2 4.07 0.27 1.63 < 6 1 2 3 15.83 16.39 0.56 o 6 1 2 4 3.13 2.57 2.24 < 6 1 2 5 24.79 24.60 0.53 o 6 1 2 6 30.80 29.63 0.59 o 6 1 2 7 11.45 11.53 0.97 o 6 1 2 8 7.61 7.60 1.22 o 8 1 2 -8 3.10 2.43 1.71 < 8 1 2 -7 3.36 2.34 1.44 < 8 1 2 -6 7.67 8.54 0.69 o 8 1 2 -5 1.52 3.24 3.36 < 8 1 2 -4 30.29 30.97 0.47 o 8 1 2 -3 38.56 38.08 0.53 o 8 1 2 -2 11.95 11.29 0.56 o 8 1 2 -1 4.59 2.97 1.24 < 8 1 2 0 5.86 4.54 1.02 < 8 1 2 1 4.57 5.14 1.36 < 8 1 2 2 23.99 23.03 0.56 o 8 1 2 3 29.93 29.54 0.56 o 8 1 2 4 11.19 10.66 0.75 o 8 1 2 5 6.77 6.35 1.23 < 8 1 2 6 6.07 2.38 1.57 < 8 1 2 7 10.22 10.66 0.97 o 8 1 2 8 4.75 4.19 2.03 < 10 1 2 -8 9.38 9.18 0.61 o 10 1 2 -7 3.24 3.37 1.45 < 10 1 2 -6 18.99 18.35 0.44 o 10 1 2 -5 37.19 37.45 0.48 o 10 1 2 -4 30.29 30.24 0.47 o 10 1 2 -3 10.80 8.71 0.65 o 10 1 2 -2 4.07 0.31 1.50 < 10 1 2 -1 3.61 5.32 1.73 < 10 1 2 0 1.92 4.24 3.38 < 10 1 2 1 0.00 0.37 17.82 < 10 1 2 2 12.46 13.06 0.73 o 10 1 2 3 11.38 10.95 0.84 o 10 1 2 4 31.64 32.39 0.64 o 12 1 2 -8 4.35 0.33 1.36 < 12 1 2 -7 3.30 3.74 2.03 < 12 1 2 -6 7.66 8.50 0.84 o 12 1 2 -5 35.68 34.11 0.54 o 12 1 2 -4 32.82 33.34 0.53 o 12 1 2 -3 8.25 8.47 0.87 o 12 1 2 -2 6.08 3.91 1.19 < 0 2 2 -8 15.22 14.27 0.92 o 0 2 2 -6 9.10 4.84 1.66 < 0 2 2 -4 12.32 12.48 1.38 o 2 2 2 -8 48.93 50.32 0.77 o 2 2 2 -7 14.82 14.04 0.74 o 2 2 2 -6 8.15 1.12 1.25 o 2 2 2 -5 7.48 4.93 1.35 < 2 2 2 -4 5.50 3.04 1.79 < 2 2 2 -3 13.11 12.99 0.83 o 4 2 2 -8 4.87 3.76 1.75 < 4 2 2 -7 9.59 10.19 1.04 o 4 2 2 -6 5.75 7.53 1.64 < 4 2 2 -5 5.77 5.64 1.59 < 4 2 2 -4 5.90 2.86 1.64 < 6 2 2 -8 7.95 8.88 1.19 o 6 2 2 -7 27.67 26.58 0.69 o 6 2 2 -6 27.26 25.50 0.69 o 1 0 3 0 5.39 3.25 1.69 < 1 0 3 1 11.41 10.13 0.63 o 1 0 3 2 5.77 5.02 1.06 < 1 0 3 3 12.76 13.34 0.59 o 1 0 3 4 32.70 33.10 0.52 o 1 0 3 5 36.52 37.12 0.57 o 1 0 3 6 13.60 14.70 0.75 o 1 0 3 7 2.37 5.44 2.79 < 1 0 3 8 2.02 4.22 3.51 < 3 0 3 0 16.67 17.69 0.88 o 3 0 3 1 2.37 2.21 3.11 < 3 0 3 2 32.85 32.76 0.66 o 3 0 3 3 46.47 48.37 0.71 o 3 0 3 4 38.26 39.64 0.64 o 3 0 3 5 4.54 6.74 1.52 < 3 0 3 6 12.65 14.16 0.64 o 3 0 3 7 3.15 1.13 2.29 < 3 0 3 8 5.66 8.30 1.31 < 5 0 3 0 1.84 3.50 5.86 < 5 0 3 1 5.51 7.31 1.44 < 5 0 3 2 0.00 2.51 18.51 < 5 0 3 3 8.99 9.75 0.86 o 5 0 3 4 0.00 0.76 19.10 < 5 0 3 5 25.74 27.04 0.54 o 5 0 3 6 45.94 47.25 0.69 o 5 0 3 7 36.48 37.89 0.61 o 5 0 3 8 3.33 0.79 2.15 < 7 0 3 0 19.54 20.38 0.66 o 7 0 3 1 28.88 29.66 0.46 o 7 0 3 2 25.07 25.12 0.46 o 7 0 3 3 16.11 17.27 0.53 o 7 0 3 4 0.00 1.89 18.51 < 7 0 3 5 8.78 8.47 0.81 o 7 0 3 6 5.23 2.86 1.34 < 7 0 3 7 2.85 5.87 2.64 < 7 0 3 8 3.30 1.90 2.32 < 9 0 3 0 5.97 6.69 1.66 < 9 0 3 1 2.65 2.32 2.46 < 9 0 3 2 6.51 6.45 1.05 o 9 0 3 3 1.76 1.61 3.72 < 9 0 3 4 5.80 4.53 1.16 < 9 0 3 5 3.05 3.72 2.30 < 9 0 3 6 5.55 5.88 1.23 < 9 0 3 7 26.33 27.36 0.52 o 9 0 3 8 40.36 39.49 0.62 o 11 0 3 0 62.09 64.66 1.17 o 11 0 3 1 6.28 6.02 0.97 o 11 0 3 2 6.72 7.36 0.96 o 11 0 3 3 0.00 2.92 17.39 < 11 0 3 4 8.23 6.80 0.82 o 11 0 3 5 0.00 3.59 17.54 < 11 0 3 6 6.17 6.73 1.13 < 11 0 3 7 6.77 3.88 0.95 o 1 1 3 -8 6.68 6.53 1.09 o 1 1 3 -7 3.39 3.81 2.03 < 1 1 3 -6 18.75 18.03 0.57 o 1 1 3 -5 48.67 48.12 0.64 o 1 1 3 -4 39.75 39.88 0.56 o 1 1 3 -3 8.87 8.62 0.78 o 1 1 3 -2 0.00 1.76 18.03 < 1 1 3 -1 1.87 2.93 3.50 < 1 1 3 0 0.77 2.12 8.26 < 1 1 3 1 2.66 3.18 2.42 < 1 1 3 2 11.19 11.74 0.70 o 1 1 3 3 17.19 17.18 0.56 o 1 1 3 4 37.21 35.38 0.58 o 1 1 3 5 27.98 24.87 0.67 o 1 1 3 6 18.45 18.76 0.67 o 1 1 3 7 9.30 7.88 1.08 o 1 1 3 8 5.81 6.34 1.72 < 3 1 3 -8 0.00 1.73 18.77 < 3 1 3 -7 0.00 2.82 17.96 < 3 1 3 -6 10.55 9.80 0.71 o 3 1 3 -5 7.14 4.94 0.94 o 3 1 3 -4 34.63 33.77 0.53 o 3 1 3 -3 32.46 31.60 0.53 o 3 1 3 -2 10.43 10.41 0.80 o 3 1 3 -1 3.55 0.18 2.39 < 3 1 3 0 6.04 6.10 1.32 < 3 1 3 1 4.18 1.95 2.03 < 3 1 3 2 26.37 24.67 0.54 o 3 1 3 3 35.31 32.76 0.60 o 3 1 3 4 10.41 10.25 0.95 o 3 1 3 5 4.36 3.24 2.06 < 3 1 3 6 5.88 4.08 1.77 < 3 1 3 7 5.16 5.99 2.03 < 3 1 3 8 6.28 4.11 2.09 < 5 1 3 -8 11.96 12.78 0.79 o 5 1 3 -7 21.70 22.17 0.54 o 5 1 3 -6 31.87 31.56 0.55 o 5 1 3 -5 20.96 20.43 0.54 o 5 1 3 -4 5.51 5.61 1.36 < 5 1 3 -3 0.00 2.13 19.30 < 5 1 3 -2 6.50 4.70 1.31 < 5 1 3 -1 5.86 5.28 1.42 < 5 1 3 0 6.90 0.34 1.38 < 5 1 3 1 9.62 11.19 1.06 o 5 1 3 2 6.69 3.00 1.53 < 5 1 3 3 12.76 12.67 0.92 o 5 1 3 4 9.72 7.13 1.14 o 5 1 3 5 23.21 21.67 0.69 o 5 1 3 6 24.59 22.55 0.72 o 7 1 3 -8 1.76 0.90 4.26 < 7 1 3 -7 3.05 3.58 2.44 < 7 1 3 -6 0.00 2.54 19.43 < 7 1 3 -5 9.72 9.83 0.88 o 7 1 3 -4 3.83 4.18 1.98 < 7 1 3 -3 18.87 18.73 0.57 o 7 1 3 -2 38.36 38.15 0.64 o 7 1 3 -1 25.24 24.96 0.64 o 7 1 3 0 4.25 2.28 2.28 < 7 1 3 1 30.56 28.67 0.68 o 7 1 3 2 40.09 37.85 0.73 o 7 1 3 3 13.82 12.89 0.89 o 7 1 3 4 4.43 4.16 2.35 < 9 1 3 -8 24.01 23.29 0.59 o 9 1 3 -7 33.62 33.12 0.64 o 9 1 3 -6 14.66 14.81 0.75 o 9 1 3 -5 9.36 10.36 1.06 o 9 1 3 -4 4.14 4.39 2.22 < 9 1 3 -3 2.28 5.59 4.01 < 9 1 3 -2 0.00 0.19 21.39 < 9 1 3 -1 3.85 1.56 2.51 < 1 2 3 -8 12.62 11.87 1.01 o 0 0 4 0 68.97 78.10 1.62 o 0 0 4 2 6.76 5.72 1.68 < 0 0 4 4 3.54 5.19 3.54 < 0 0 4 6 3.49 5.18 3.56 < 0 0 4 8 0.00 0.31 22.58 < 2 0 4 0 0.00 1.15 25.45 < 2 0 4 1 0.00 1.34 21.85 < 2 0 4 2 3.33 0.55 2.85 < 2 0 4 3 0.00 0.47 21.62 < 2 0 4 4 3.97 1.07 2.42 < 2 0 4 5 4.95 4.53 1.78 < 2 0 4 6 3.38 0.61 2.53 < 2 0 4 7 26.75 25.61 0.61 o 2 0 4 8 44.57 45.28 0.72 o 4 0 4 0 22.22 22.90 1.00 o 4 0 4 1 27.77 27.93 0.69 o 4 0 4 2 19.54 18.99 0.74 o 4 0 4 3 7.31 9.96 1.35 < 4 0 4 4 0.00 1.80 21.68 < 4 0 4 5 6.10 6.08 1.54 < 4 0 4 6 3.48 1.97 2.69 < 4 0 4 7 0.00 1.75 22.25 < 4 0 4 8 0.00 0.48 21.74 < 6 0 4 0 3.38 3.02 3.49 < 6 0 4 1 3.07 0.75 2.81 < 6 0 4 2 6.36 2.27 1.58 < 6 0 4 3 6.66 2.31 1.50 < 6 0 4 4 0.00 1.35 22.75 < 6 0 4 5 12.97 13.15 0.84 o 6 0 4 6 34.66 36.30 0.64 o 6 0 4 7 31.26 32.81 0.63 o 6 0 4 8 3.24 2.61 3.07 < 0 1 4 -7 3.03 6.23 3.84 < 0 1 4 -5 9.45 8.31 1.57 o 0 1 4 -3 14.44 13.99 1.13 o 0 1 4 -1 41.91 40.89 0.90 o 2 1 4 -8 25.14 23.02 0.58 o 2 1 4 -7 30.65 29.23 0.60 o 2 1 4 -6 12.60 12.63 0.77 o 2 1 4 -5 7.74 6.17 1.29 o 2 1 4 -4 7.96 5.53 1.25 o 2 1 4 -3 2.90 2.70 3.35 < 2 1 4 -2 2.10 0.21 4.58 < 2 1 4 -1 4.57 4.88 2.18 < 4 1 4 -8 7.66 3.17 1.37 < 4 1 4 -7 0.00 0.87 21.45 < 4 1 4 -6 3.49 4.41 2.58 < 4 1 4 -5 7.31 6.22 1.38 < 4 1 4 -4 6.36 6.54 1.60 < 4 1 4 -3 11.64 12.60 0.97 o 6 1 4 -8 13.87 14.28 0.82 o 6 1 4 -7 18.00 17.34 0.72 o #======================================================================= data_modular_2n_4 #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Pb S' _chemical_formula_weight 239.2 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system orthorhombic _space_group_ssg_name 'Bmmm(0\b0)s00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,-x4 3 -x1,x2,-x3,x4+1/2 4 x1,-x2,-x3,-x4+1/2 5 -x1,-x2,-x3,-x4 6 x1,x2,-x3,x4 7 x1,-x2,x3,-x4+1/2 8 -x1,x2,x3,x4+1/2 9 x1+1/2,x2,x3+1/2,x4 10 -x1+1/2,-x2,x3+1/2,-x4 11 -x1+1/2,x2,-x3+1/2,x4+1/2 12 x1+1/2,-x2,-x3+1/2,-x4+1/2 13 -x1+1/2,-x2,-x3+1/2,-x4 14 x1+1/2,x2,-x3+1/2,x4 15 x1+1/2,-x2,x3+1/2,-x4+1/2 16 -x1+1/2,x2,x3+1/2,x4+1/2 _cell_length_a 13.737 _cell_length_b 1.7496 _cell_length_c 4.1448 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 99.6172 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.05556 0.00000 _cell_subsystems_number 3 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2nd subsystem' 3 -1 0 15 1 0 0 5 0 0 1 0 0 0 0 1 3 '3rd subsystem' 3 1 0 -15 1 0 0 -5 0 0 1 0 0 0 0 -1 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 18 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 16 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_special_details ? _exptl_crystal_density_diffrn 63.789 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 178 _exptl_absorpt_coefficient_mu 681.521 _exptl_crystal_type_of_structure comp _exptl_crystal_description ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number ? _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_limit_h_min ? _diffrn_reflns_limit_h_max ? _diffrn_reflns_limit_k_min ? _diffrn_reflns_limit_k_max ? _diffrn_reflns_limit_l_min ? _diffrn_reflns_limit_l_max ? _diffrn_reflns_limit_index_m_1_min ? _diffrn_reflns_limit_index_m_1_max ? _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ? _reflns_number_total 756 _reflns_number_gt 454 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_gt 0.0431 _refine_ls_R_factor_all 0.0795 _refine_ls_wR_factor_ref 0.0499 _refine_ls_goodness_of_fit_ref 1.41 _refine_ls_goodness_of_fit_gt 1.59 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 756 _refine_ls_number_parameters 30 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0010 _refine_ls_shift/su_mean 0.0003 _refine_diff_density_max ? _refine_diff_density_min ? _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 241(28) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Pb -3.394 10.111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' S 0.125 0.123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Pb0 Pb 1 0.92116(19) 0.5 0 Uani 0.0443(11) 4 0.0556 d . . . S0 S 1 0.2799(10) 0.5 0 Uani 0.017(4) 4 0.0556 d . . . Pb Pb 2 0 0 0 Uani 0.0174(3) 4 0.3889 d . . . S S 2 0 0.5 0 Uani 0.0203(14) 4 0.4444 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pb0 Pb 0.0339(15) 0.068(2) 0.0314(18) 0 0 0 S0 S 0.029(8) 0.008(7) 0.014(8) 0 0 0 Pb Pb 0.0179(5) 0.0168(5) 0.0175(5) 0.0013(3) 0 0 S S 0.020(2) 0.021(3) 0.019(3) 0.003(2) 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.05556 0.00000 2 0.00000 0.11111 0.00000 3 0.00000 0.16667 0.00000 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Pb0 0.25 0.0556 S0 0.25 0.0556 Pb 0 0.3889 S 0 0.4444 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Pbx1 Pb x 1 Pby1 Pb y 1 Pbz1 Pb z 1 Pbx2 Pb x 2 Pby2 Pb y 2 Pbz2 Pb z 2 Pbx3 Pb x 3 Pby3 Pb y 3 Pbz3 Pb z 3 Sx1 S x 1 Sy1 S y 1 Sz1 S z 1 Sx2 S x 2 Sy2 S y 2 Sz2 S z 2 Sx3 S x 3 Sy3 S y 3 Sz3 S z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Pbx1 0 0.267(13) Pby1 0 -0.206(9) Pbz1 0 0 Pbx2 0 -0.242(13) Pby2 0 0.271(9) Pbz2 0 0 Pbx3 0 0.087(5) Pby3 0 -0.098(3) Pbz3 0 0 Sx1 0 -0.01(3) Sy1 0 -0.36(2) Sz1 0 0 Sx2 0 0.06(3) Sy2 0 0.43(2) Sz2 0 0 Sx3 0 -0.039(14) Sy3 0 -0.174(10) Sz3 0 0 #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_index_m_1 _refln_F_meas _refln_F_calc _refln_F_sigma _refln_include_status 0 0 0 6 30.14 24.61 2.68 o 0 0 0 8 27.26 13.09 3.52 o 2 0 0 2 0.00 4.58 31.50 < 2 0 0 3 14.11 14.72 1.42 o 2 0 0 4 2.47 0.49 7.69 < 2 0 0 5 45.24 41.01 1.37 o 2 0 0 6 6.58 4.26 4.07 < 2 0 0 7 177.22 168.50 4.11 o 2 0 0 8 281.70 262.12 5.87 o 2 0 0 9 167.36 164.30 3.51 o 4 0 0 0 142.52 138.88 4.07 o 4 0 0 1 189.83 178.59 4.01 o 4 0 0 2 126.11 122.52 3.08 o 4 0 0 3 51.55 52.51 1.25 o 4 0 0 4 5.97 7.43 4.18 < 4 0 0 5 30.62 28.19 1.24 o 4 0 0 6 9.27 8.43 2.96 < 4 0 0 7 5.85 0.98 4.79 < 4 0 0 8 0.00 2.04 38.47 < 4 0 0 9 33.61 30.59 1.47 o 6 0 0 0 8.38 8.91 5.31 < 6 0 0 1 6.80 3.87 4.55 < 6 0 0 2 0.00 3.90 39.78 < 6 0 0 3 10.45 13.34 3.25 < 6 0 0 4 17.13 18.74 1.86 o 6 0 0 5 76.47 81.05 1.68 o 6 0 0 6 231.39 225.23 4.45 o 6 0 0 7 207.90 198.39 4.01 o 6 0 0 8 5.22 7.98 6.95 < 6 0 0 9 88.18 88.50 2.09 o 8 0 0 0 91.02 91.10 2.87 o 8 0 0 1 18.71 21.68 2.49 o 8 0 0 2 157.62 156.04 3.42 o 8 0 0 3 176.59 175.36 3.80 o 8 0 0 4 117.43 114.80 2.39 o 8 0 0 5 21.17 23.64 1.98 o 8 0 0 6 16.26 25.00 2.57 o 8 0 0 7 4.81 10.62 8.21 < 8 0 0 8 3.89 0.94 10.42 < 8 0 0 9 8.49 7.64 5.06 < 10 0 0 0 9.73 17.74 8.04 < 10 0 0 1 14.33 16.77 3.88 < 10 0 0 2 9.27 5.10 5.85 < 10 0 0 3 13.70 21.47 3.67 < 10 0 0 4 90.85 87.51 2.02 o 10 0 0 5 129.30 131.33 2.64 o 10 0 0 6 66.38 65.57 1.81 o 10 0 0 7 21.79 25.65 2.51 o 10 0 0 8 23.99 25.13 2.40 o 10 0 0 9 28.98 35.91 2.14 o 12 0 0 0 24.32 14.80 4.14 < 12 0 0 1 46.43 46.16 2.17 o 12 0 0 2 5.69 5.47 9.87 < 12 0 0 3 61.17 57.72 1.90 o 12 0 0 4 89.07 86.85 2.11 o 12 0 0 5 85.83 82.37 2.10 o 12 0 0 6 34.12 38.99 2.19 o 12 0 0 7 8.75 2.38 6.99 < 12 0 0 8 19.13 16.66 3.34 < 12 0 0 9 13.44 1.50 5.41 < 14 0 0 0 23.20 30.48 3.82 o 14 0 0 1 23.21 13.40 3.22 o 14 0 0 2 61.08 58.58 2.05 o 14 0 0 3 103.73 96.98 2.39 o 14 0 0 4 106.50 104.44 2.64 o 14 0 0 5 22.77 31.86 3.77 o 14 0 0 6 35.55 42.89 2.76 o 14 0 0 7 12.70 14.13 6.82 < 14 0 0 8 22.46 33.09 4.20 < 14 0 0 9 13.09 2.42 7.07 < 0 1 0 -8 46.34 51.89 3.10 o 0 1 0 -6 65.91 64.23 2.40 o 0 1 0 -4 96.78 95.68 4.13 o 0 1 0 -2 240.38 242.59 6.84 o 0 1 0 0 136.02 146.63 4.18 o 0 1 0 2 22.18 18.43 5.61 < 0 1 0 4 24.72 21.11 5.59 < 0 1 0 6 64.82 62.75 4.19 o 0 1 0 8 44.87 53.38 4.47 o 2 1 0 -8 175.97 180.98 3.68 o 2 1 0 -7 72.67 72.90 2.16 o 2 1 0 -6 34.87 34.28 2.24 o 2 1 0 -5 24.70 26.96 2.35 o 2 1 0 -4 17.71 11.42 3.21 < 2 1 0 -3 14.13 6.10 4.12 < 2 1 0 -2 37.31 35.05 2.03 o 2 1 0 -1 39.67 43.56 2.13 o 2 1 0 0 44.24 44.30 1.94 o 2 1 0 1 43.79 48.93 2.02 o 2 1 0 2 21.32 14.88 3.58 < 2 1 0 3 59.85 60.58 2.08 o 2 1 0 4 33.52 29.81 2.81 o 2 1 0 5 85.41 83.06 2.59 o 2 1 0 6 119.20 125.41 3.75 o 2 1 0 7 61.92 50.15 3.13 o 2 1 0 8 180.35 183.63 5.19 o 2 1 0 9 50.74 50.67 3.34 o 4 1 0 -8 12.05 10.22 2.98 < 4 1 0 -7 39.79 36.75 1.53 o 4 1 0 -6 41.69 42.91 1.62 o 4 1 0 -5 48.51 48.45 1.66 o 4 1 0 -4 79.20 80.16 2.11 o 4 1 0 -3 214.01 210.84 4.15 o 4 1 0 -2 146.29 150.38 2.95 o 4 1 0 -1 16.40 4.48 4.53 < 4 1 0 0 141.90 142.87 3.21 o 4 1 0 1 168.58 170.96 3.42 o 4 1 0 2 66.51 65.55 2.03 o 4 1 0 3 14.17 12.00 5.91 < 4 1 0 4 15.87 1.96 5.41 < 4 1 0 5 39.52 39.64 2.56 o 4 1 0 6 18.19 0.86 5.75 < 4 1 0 7 71.51 69.38 3.18 o 4 1 0 8 21.50 14.26 5.29 < 4 1 0 9 35.49 38.23 4.11 o 6 1 0 -8 112.77 111.30 2.33 o 6 1 0 -7 114.03 114.55 2.37 o 6 1 0 -6 78.16 78.31 1.85 o 6 1 0 -5 5.85 4.59 8.25 < 6 1 0 -4 11.23 5.63 4.77 < 6 1 0 -3 4.12 10.30 13.92 < 6 1 0 -2 30.34 33.54 2.29 o 6 1 0 -1 19.75 20.60 3.89 < 6 1 0 0 49.66 46.80 2.08 o 6 1 0 1 11.79 0.83 6.92 < 6 1 0 2 62.92 62.05 2.31 o 6 1 0 3 18.59 9.47 5.84 < 6 1 0 4 87.00 91.76 3.25 o 6 1 0 5 105.40 108.72 3.50 o 6 1 0 6 40.26 41.31 2.81 o 6 1 0 7 24.60 27.73 5.12 < 6 1 0 8 18.37 33.17 6.82 < 6 1 0 9 95.04 96.78 3.54 o 8 1 0 -8 12.73 10.33 3.74 < 8 1 0 -7 33.17 33.39 1.97 o 8 1 0 -6 4.70 13.48 11.39 < 8 1 0 -5 112.81 116.48 2.41 o 8 1 0 -4 141.32 142.26 2.90 o 8 1 0 -3 41.95 40.75 2.00 o 8 1 0 -2 16.69 12.11 4.64 < 8 1 0 -1 13.56 17.75 6.26 < 8 1 0 0 19.60 19.93 4.37 < 8 1 0 1 89.53 85.72 2.56 o 8 1 0 2 106.12 107.36 3.11 o 8 1 0 3 38.04 38.27 2.77 o 8 1 0 4 13.80 24.01 6.32 < 8 1 0 5 12.85 9.34 6.95 < 8 1 0 6 43.90 39.48 2.82 o 8 1 0 7 25.06 15.87 5.32 < 8 1 0 8 28.05 22.99 4.96 < 8 1 0 9 40.58 40.62 3.86 o 10 1 0 -8 11.02 11.98 5.10 < 10 1 0 -7 73.28 69.69 1.93 o 10 1 0 -6 136.30 138.28 3.08 o 10 1 0 -5 107.41 109.83 2.61 o 10 1 0 -4 28.35 31.82 3.00 o 10 1 0 -3 15.39 2.46 5.25 < 10 1 0 -2 21.28 19.29 4.00 < 10 1 0 -1 16.47 16.83 5.36 < 10 1 0 0 2.97 1.34 29.26 < 10 1 0 1 48.87 48.88 2.66 o 10 1 0 2 36.70 40.06 3.07 o 10 1 0 3 112.02 118.67 3.10 o 10 1 0 4 90.27 86.92 3.37 o 10 1 0 5 62.99 54.50 2.76 o 10 1 0 6 13.62 25.40 7.54 < 10 1 0 7 9.30 16.20 11.16 < 10 1 0 8 22.37 29.51 5.08 < 12 1 0 -8 11.93 15.16 6.43 < 12 1 0 -7 22.58 30.61 3.72 o 12 1 0 -6 123.30 125.53 2.96 o 12 1 0 -5 119.55 121.77 2.89 o 12 1 0 -4 30.61 29.72 3.20 o 12 1 0 -3 0.00 14.57 67.45 < 12 1 0 -2 0.00 9.30 69.39 < 12 1 0 -1 0.00 5.63 70.14 < 12 1 0 0 14.12 6.68 6.21 < 12 1 0 1 14.19 17.87 6.30 < 12 1 0 2 49.68 48.82 2.78 o 12 1 0 3 76.87 85.49 2.82 o 14 1 0 -8 11.34 15.11 8.20 < 14 1 0 -7 0.00 10.96 67.88 < 14 1 0 -6 22.45 26.63 4.65 < 14 1 0 -5 68.08 71.06 2.62 o 0 2 0 -8 0.00 18.35 85.89 < 0 2 0 -6 40.30 45.96 5.22 o 0 2 0 -4 38.05 53.50 5.94 o 0 2 0 -2 153.23 170.02 6.38 o 2 2 0 -8 0.00 3.92 77.72 < 2 2 0 -7 16.36 18.63 7.23 < 2 2 0 -6 10.19 11.37 11.69 < 2 2 0 -5 48.47 47.80 3.55 o 2 2 0 -4 39.46 39.19 3.82 o 2 2 0 -3 32.34 37.35 4.54 o 2 2 0 -2 26.51 19.38 5.35 < 4 2 0 -8 10.59 27.80 11.22 < 4 2 0 -7 20.63 21.21 6.30 < 4 2 0 -6 0.00 10.84 79.51 < 4 2 0 -5 40.92 44.79 3.97 o 4 2 0 -4 61.24 63.76 3.51 o 4 2 0 -3 59.43 65.44 3.67 o 6 2 0 -8 94.35 92.20 3.61 o 6 2 0 -7 66.90 59.29 3.45 o 6 2 0 -6 45.42 45.81 3.90 o 6 2 0 -5 27.71 29.75 5.59 < 6 2 0 -4 34.75 40.79 4.89 o 8 2 0 -8 18.55 19.44 7.71 < 8 2 0 -7 22.63 40.25 6.31 < 1 0 1 0 15.39 20.64 2.58 < 1 0 1 1 46.71 45.90 1.07 o 1 0 1 2 27.65 28.85 1.31 o 1 0 1 3 58.63 60.72 1.28 o 1 0 1 4 155.72 155.33 2.64 o 1 0 1 5 167.74 168.65 2.62 o 1 0 1 6 61.80 61.56 1.21 o 1 0 1 7 26.11 28.28 1.40 o 1 0 1 8 11.77 13.56 2.65 < 1 0 1 9 31.27 33.56 1.33 o 3 0 1 0 86.28 85.94 1.88 o 3 0 1 1 0.00 3.44 37.95 < 3 0 1 2 156.76 155.46 2.41 o 3 0 1 3 229.93 225.81 3.41 o 3 0 1 4 191.42 185.39 2.94 o 3 0 1 5 24.99 27.01 1.44 o 3 0 1 6 68.73 68.79 1.30 o 3 0 1 7 5.09 0.53 5.33 < 3 0 1 8 43.26 40.36 1.07 o 3 0 1 9 9.49 13.29 2.98 < 5 0 1 0 11.73 11.34 3.19 < 5 0 1 1 35.51 38.06 1.07 o 5 0 1 2 5.73 7.10 4.83 < 5 0 1 3 53.23 49.51 1.20 o 5 0 1 4 3.63 8.04 8.46 < 5 0 1 5 126.51 127.85 2.03 o 5 0 1 6 218.04 214.77 3.37 o 5 0 1 7 170.94 168.58 2.59 o 5 0 1 8 1.10 1.17 29.03 < 5 0 1 9 57.62 55.41 1.23 o 7 0 1 0 86.01 86.08 1.86 o 7 0 1 1 132.66 132.56 2.01 o 7 0 1 2 114.56 115.91 1.73 o 7 0 1 3 76.31 75.51 1.29 o 7 0 1 4 15.73 13.31 1.84 o 7 0 1 5 36.91 36.14 1.11 o 7 0 1 6 18.01 17.42 1.86 o 7 0 1 7 17.91 24.46 1.92 o 7 0 1 8 5.96 12.84 5.57 < 7 0 1 9 5.29 5.51 6.68 < 9 0 1 0 26.32 30.12 1.92 o 9 0 1 1 7.24 6.13 4.21 < 9 0 1 2 27.05 29.04 1.35 o 9 0 1 3 14.32 10.98 2.48 < 9 0 1 4 20.58 20.57 1.77 o 9 0 1 5 16.02 19.99 2.30 o 9 0 1 6 25.83 26.26 1.63 o 9 0 1 7 118.78 121.51 1.88 o 9 0 1 8 170.50 168.05 2.59 o 9 0 1 9 104.64 104.12 1.72 o 11 0 1 0 270.67 270.44 5.20 o 11 0 1 1 29.31 28.17 1.64 o 11 0 1 2 27.78 29.22 1.79 o 11 0 1 3 13.05 14.82 3.36 < 11 0 1 4 19.85 26.85 2.51 o 11 0 1 5 24.42 17.66 2.17 o 11 0 1 6 22.91 26.60 2.22 o 11 0 1 7 17.60 18.76 2.72 o 11 0 1 8 5.81 6.74 8.13 < 11 0 1 9 25.52 21.95 2.14 o 13 0 1 0 4.85 8.62 16.51 < 13 0 1 1 10.34 14.59 5.45 < 13 0 1 2 16.43 10.66 3.64 < 13 0 1 3 18.28 14.42 3.09 < 13 0 1 4 6.75 1.89 8.53 < 13 0 1 5 7.98 5.43 5.88 < 13 0 1 6 0.00 8.52 50.62 < 13 0 1 7 60.72 62.89 1.61 o 13 0 1 8 153.35 153.59 2.57 o 13 0 1 9 55.23 56.49 1.79 o 1 1 1 -8 23.62 24.14 1.61 o 1 1 1 -7 83.21 87.10 1.53 o 1 1 1 -6 222.67 219.15 3.35 o 1 1 1 -5 176.74 178.26 2.69 o 1 1 1 -4 35.38 36.48 1.39 o 1 1 1 -3 12.74 5.91 2.96 < 1 1 1 -2 6.77 10.11 6.39 < 1 1 1 -1 11.24 11.35 4.47 < 1 1 1 0 17.26 17.07 3.10 < 1 1 1 1 57.47 53.68 1.63 o 1 1 1 2 82.55 77.75 1.76 o 1 1 1 3 148.20 154.37 2.71 o 1 1 1 4 101.72 105.49 2.10 o 1 1 1 5 76.25 79.57 1.91 o 1 1 1 6 37.26 35.87 2.21 o 1 1 1 7 26.47 26.08 3.04 o 1 1 1 8 52.48 51.95 2.07 o 1 1 1 9 21.58 13.66 3.46 o 3 1 1 -8 14.28 13.57 2.15 o 3 1 1 -7 55.43 49.55 1.15 o 3 1 1 -6 21.97 23.02 1.66 o 3 1 1 -5 155.83 154.48 2.38 o 3 1 1 -4 140.80 139.62 2.24 o 3 1 1 -3 41.44 41.81 1.40 o 3 1 1 -2 4.65 0.70 9.94 < 3 1 1 -1 27.07 30.53 2.16 o 3 1 1 0 8.20 8.70 6.56 < 3 1 1 1 107.54 110.49 2.01 o 3 1 1 2 140.91 141.08 2.47 o 3 1 1 3 39.80 41.46 1.84 o 3 1 1 4 16.43 13.76 3.99 < 3 1 1 5 18.51 19.59 3.71 < 3 1 1 6 17.90 25.44 3.94 < 3 1 1 7 17.46 19.28 4.06 < 3 1 1 8 19.32 14.96 4.07 < 3 1 1 9 49.62 52.33 2.18 o 5 1 1 -8 105.44 102.46 1.75 o 5 1 1 -7 145.09 141.89 2.29 o 5 1 1 -6 90.25 87.47 1.58 o 5 1 1 -5 27.50 27.84 1.63 o 5 1 1 -4 11.57 6.42 3.56 < 5 1 1 -3 16.54 23.26 2.73 o 5 1 1 -2 20.84 26.00 2.54 o 5 1 1 -1 0.00 2.38 49.95 < 5 1 1 0 50.05 51.00 1.59 o 5 1 1 1 18.66 14.93 3.08 o 5 1 1 2 52.45 56.41 2.00 o 5 1 1 3 29.47 32.34 2.44 o 5 1 1 4 90.87 93.76 2.03 o 5 1 1 5 90.56 93.81 2.05 o 5 1 1 6 39.85 41.16 2.31 o 5 1 1 7 36.25 42.14 2.48 o 5 1 1 8 25.37 24.69 3.33 o 5 1 1 9 108.66 110.39 2.49 o 7 1 1 -8 20.74 19.95 1.96 o 7 1 1 -7 10.86 12.57 3.63 < 7 1 1 -6 44.94 46.96 1.44 o 7 1 1 -5 15.49 19.61 2.86 < 7 1 1 -4 85.25 84.85 1.64 o 7 1 1 -3 162.39 164.94 2.75 o 7 1 1 -2 104.60 104.61 1.94 o 7 1 1 -1 7.26 9.01 7.05 < 7 1 1 0 123.57 124.98 2.21 o 7 1 1 1 159.82 159.65 2.74 o 7 1 1 2 50.72 52.59 1.86 o 7 1 1 3 22.76 16.92 2.99 o 7 1 1 4 11.19 10.60 5.85 < 7 1 1 5 15.44 24.70 4.78 < 7 1 1 6 7.50 9.52 10.22 < 7 1 1 7 45.77 52.97 2.27 o 7 1 1 8 18.84 20.27 4.47 < 7 1 1 9 31.63 28.47 3.02 o 9 1 1 -8 141.06 142.70 2.19 o 9 1 1 -7 66.62 60.52 1.51 o 9 1 1 -6 43.26 45.17 1.57 o 9 1 1 -5 15.36 15.76 3.40 < 9 1 1 -4 26.80 24.43 2.05 o 9 1 1 -3 5.05 2.88 10.13 < 9 1 1 -2 3.13 6.16 16.23 < 9 1 1 -1 29.12 28.50 2.18 o 9 1 1 0 6.68 11.86 8.54 < 9 1 1 1 25.16 30.97 2.58 o 9 1 1 2 1.61 6.64 39.41 < 9 1 1 3 32.71 36.24 2.45 o 9 1 1 4 9.80 9.88 7.43 < 9 1 1 5 62.61 65.92 2.15 o 9 1 1 6 75.65 78.50 2.18 o 9 1 1 7 34.55 37.55 2.90 o 9 1 1 8 138.29 140.16 2.74 o 9 1 1 9 46.14 44.06 2.57 o 11 1 1 -8 5.81 14.44 8.78 < 11 1 1 -7 23.41 23.51 2.46 o 11 1 1 -6 21.97 22.95 2.46 o 11 1 1 -5 8.91 7.92 6.14 < 11 1 1 -4 42.62 44.52 1.77 o 11 1 1 -3 18.86 21.61 3.23 < 11 1 1 -2 141.26 141.42 2.59 o 11 1 1 -1 21.55 12.26 3.12 o 11 1 1 0 99.04 101.17 2.09 o 11 1 1 1 12.87 7.04 5.51 < 11 1 1 2 21.70 20.33 3.60 o 11 1 1 3 23.01 17.17 3.39 o 11 1 1 4 7.54 5.22 10.48 < 13 1 1 -8 87.84 81.26 1.83 o 13 1 1 -7 43.85 42.84 1.77 o 13 1 1 -6 15.72 10.40 4.11 < 13 1 1 -5 28.17 30.45 2.35 o 13 1 1 -4 4.09 3.90 16.29 < 13 1 1 -3 18.86 8.45 4.02 < 13 1 1 -2 20.49 21.56 3.75 < 1 2 1 -8 99.59 99.40 2.33 o 1 2 1 -7 71.48 69.30 2.32 o 1 2 1 -6 55.19 52.14 2.37 o 1 2 1 -5 51.22 52.66 2.44 o 1 2 1 -4 18.97 11.81 4.71 < 1 2 1 -3 31.66 28.64 3.18 o 3 2 1 -8 0.00 7.76 61.28 < 3 2 1 -7 49.55 54.34 2.56 o 3 2 1 -6 59.24 60.92 2.41 o 3 2 1 -5 85.64 86.64 2.56 o 3 2 1 -4 77.30 75.14 2.50 o 3 2 1 -3 38.17 45.21 3.08 o 5 2 1 -8 94.01 92.43 2.40 o 5 2 1 -7 54.45 57.34 2.55 o 5 2 1 -6 50.19 48.50 2.76 o 5 2 1 -5 19.31 19.32 5.22 < 5 2 1 -4 38.90 41.19 3.15 o 7 2 1 -8 24.16 23.72 3.76 o 7 2 1 -7 2.57 9.30 36.80 < 7 2 1 -6 22.35 13.51 4.69 < 0 0 2 0 311.30 369.18 9.06 o 0 0 2 2 27.44 23.11 2.60 o 0 0 2 4 20.50 20.39 4.14 < 0 0 2 6 15.56 20.70 4.70 < 0 0 2 8 13.20 8.12 4.56 < 2 0 2 0 7.33 1.39 8.45 < 2 0 2 1 0.00 0.75 50.60 < 2 0 2 2 0.00 1.78 47.01 < 2 0 2 3 0.00 8.80 46.48 < 2 0 2 4 13.51 1.19 3.57 < 2 0 2 5 28.67 29.95 1.60 o 2 0 2 6 8.61 1.37 4.71 < 2 0 2 7 137.60 137.67 2.18 o 2 0 2 8 230.32 230.13 3.40 o 2 0 2 9 128.19 125.96 2.06 o 4 0 2 0 108.73 115.02 2.34 o 4 0 2 1 142.05 149.02 2.36 o 4 0 2 2 98.58 100.68 1.68 o 4 0 2 3 44.79 44.97 1.37 o 4 0 2 4 12.06 6.41 3.66 < 4 0 2 5 19.85 24.95 2.15 o 4 0 2 6 0.00 7.38 47.20 < 4 0 2 7 0.00 2.58 46.21 < 4 0 2 8 8.86 0.47 5.35 < 4 0 2 9 23.98 22.30 1.91 o 6 0 2 0 14.16 9.29 4.32 < 6 0 2 1 5.41 3.14 7.99 < 6 0 2 2 2.49 5.45 19.06 < 6 0 2 3 16.73 11.11 2.79 o 6 0 2 4 14.76 12.96 3.04 < 6 0 2 5 66.42 66.19 1.42 o 6 0 2 6 185.44 186.53 2.81 o 6 0 2 7 163.59 164.66 2.52 o 6 0 2 8 11.21 8.03 4.16 < 6 0 2 9 73.61 72.42 1.49 o 8 0 2 0 72.66 74.22 2.12 o 8 0 2 1 20.21 19.40 2.78 o 8 0 2 2 126.68 129.30 2.02 o 8 0 2 3 144.37 145.76 2.22 o 8 0 2 4 97.03 96.91 1.68 o 8 0 2 5 17.56 20.96 2.61 o 8 0 2 6 16.63 22.05 2.80 < 8 0 2 7 8.85 10.10 5.74 < 8 0 2 8 0.00 1.20 53.36 < 8 0 2 9 9.82 7.46 5.37 < 10 0 2 0 13.99 15.31 5.19 < 10 0 2 1 18.38 15.88 2.92 o 10 0 2 2 6.24 3.98 7.76 < 10 0 2 3 22.07 19.86 2.37 o 10 0 2 4 79.69 74.06 1.64 o 10 0 2 5 106.23 110.52 1.93 o 10 0 2 6 53.86 56.19 1.52 o 10 0 2 7 15.36 20.30 3.23 < 10 0 2 8 12.67 21.74 3.91 < 10 0 2 9 29.65 29.10 1.96 o 12 0 2 0 4.81 11.45 15.28 < 12 0 2 1 36.94 39.32 1.78 o 12 0 2 2 11.97 3.57 4.73 < 12 0 2 3 45.65 49.31 1.82 o 12 0 2 4 77.05 73.70 1.70 o 12 0 2 5 73.55 71.43 1.70 o 12 0 2 6 34.41 34.83 2.14 o 12 0 2 7 8.29 2.39 6.98 < 12 0 2 8 14.79 15.55 3.80 < 12 0 2 9 13.74 1.05 4.31 < 0 1 2 -8 36.83 38.65 1.92 o 0 1 2 -6 48.86 48.74 1.84 o 0 1 2 -4 79.45 76.11 2.14 o 0 1 2 -2 210.08 205.03 4.17 o 0 1 2 0 120.28 125.64 2.64 o 0 1 2 2 16.68 16.95 4.77 < 0 1 2 4 14.84 16.61 6.98 < 0 1 2 6 51.97 52.46 2.39 o 0 1 2 8 48.13 44.95 2.95 o 2 1 2 -8 146.73 146.86 2.31 o 2 1 2 -7 60.94 60.23 1.45 o 2 1 2 -6 26.48 28.35 1.97 o 2 1 2 -5 24.28 23.61 2.21 o 2 1 2 -4 0.00 10.41 50.27 < 2 1 2 -3 8.85 3.78 6.04 < 2 1 2 -2 26.97 27.59 2.28 o 2 1 2 -1 37.86 34.80 1.68 o 2 1 2 0 35.05 35.78 1.77 o 2 1 2 1 37.76 39.69 1.77 o 2 1 2 2 15.13 11.64 3.84 < 2 1 2 3 48.20 49.91 1.77 o 2 1 2 4 21.21 24.49 3.25 o 2 1 2 5 72.27 69.66 1.83 o 2 1 2 6 106.91 106.47 2.31 o 2 1 2 7 41.65 43.49 2.66 o 2 1 2 8 154.73 159.00 2.89 o 2 1 2 9 46.85 44.36 2.37 o 4 1 2 -8 8.30 7.19 5.18 < 4 1 2 -7 24.62 28.01 2.07 o 4 1 2 -6 30.45 34.09 1.83 o 4 1 2 -5 38.72 38.13 1.62 o 4 1 2 -4 66.02 65.46 1.49 o 4 1 2 -3 178.31 176.19 2.72 o 4 1 2 -2 128.65 126.19 2.07 o 4 1 2 -1 0.00 3.20 54.36 < 4 1 2 0 119.72 119.67 2.08 o 4 1 2 1 145.88 146.02 2.48 o 4 1 2 2 58.93 55.77 1.83 o 4 1 2 3 0.00 11.30 58.65 < 4 1 2 4 11.41 1.19 6.67 < 4 1 2 5 34.20 32.75 2.78 o 4 1 2 6 3.07 0.97 23.74 < 4 1 2 7 58.07 58.59 2.11 o 4 1 2 8 15.38 11.85 5.53 < 4 1 2 9 30.31 32.16 3.30 o 6 1 2 -8 92.56 91.17 1.53 o 6 1 2 -7 97.27 96.46 1.54 o 6 1 2 -6 67.42 67.28 1.35 o 6 1 2 -5 5.35 3.99 8.64 < 6 1 2 -4 0.00 6.37 48.53 < 6 1 2 -3 17.22 8.47 3.14 < 6 1 2 -2 26.47 26.67 2.21 o 6 1 2 -1 19.65 17.29 2.83 o 6 1 2 0 41.45 38.31 1.86 o 6 1 2 1 12.88 0.80 5.18 < 6 1 2 2 50.05 51.74 1.85 o 6 1 2 3 9.87 8.18 7.09 < 6 1 2 4 78.38 77.72 1.86 o 6 1 2 5 97.38 93.43 2.10 o 6 1 2 6 36.23 36.51 3.10 o 6 1 2 7 24.06 24.08 3.88 o 6 1 2 8 25.14 27.96 3.77 o 6 1 2 9 87.51 84.03 2.34 o 8 1 2 -8 10.64 7.53 4.57 < 8 1 2 -7 24.27 27.05 2.19 o 8 1 2 -6 4.84 10.26 10.52 < 8 1 2 -5 95.79 97.91 1.78 o 8 1 2 -4 121.92 120.36 2.07 o 8 1 2 -3 37.80 35.72 1.80 o 8 1 2 -2 14.53 9.39 3.92 < 8 1 2 -1 18.51 14.31 3.21 < 8 1 2 0 14.45 16.21 4.30 < 8 1 2 1 75.87 72.85 1.92 o 8 1 2 2 94.65 93.18 2.02 o 8 1 2 3 35.39 33.66 2.40 o 8 1 2 4 21.41 20.14 3.92 < 8 1 2 5 19.19 7.55 4.99 < 8 1 2 6 32.32 33.70 3.08 o 8 1 2 7 15.02 13.31 6.43 < 10 1 2 -8 10.24 10.55 4.60 < 10 1 2 -7 60.06 58.17 1.51 o 10 1 2 -6 117.59 118.41 1.91 o 10 1 2 -5 95.79 95.47 1.77 o 10 1 2 -4 34.16 27.51 2.10 o 10 1 2 -3 12.90 1.02 4.74 < 10 1 2 -2 11.41 16.81 5.46 < 10 1 2 -1 6.04 13.48 10.78 < 10 1 2 0 0.00 1.18 56.46 < 10 1 2 1 39.39 41.33 2.34 o 10 1 2 2 35.98 34.54 2.69 o 10 1 2 3 100.07 102.31 2.26 o 12 1 2 -8 10.43 11.97 6.42 < 12 1 2 -7 24.23 26.73 2.66 o 12 1 2 -6 112.85 107.85 2.05 o 12 1 2 -5 103.78 105.38 1.97 o 12 1 2 -4 26.10 26.61 2.77 o 12 1 2 -3 19.24 12.40 3.76 < 0 2 2 -8 28.78 15.17 5.26 < 0 2 2 -6 38.96 39.19 4.39 o 2 2 2 -8 25.78 3.52 3.96 o 2 2 2 -7 23.63 15.55 4.28 < 2 2 2 -6 17.39 9.53 5.65 < 2 2 2 -5 41.47 41.04 2.67 o 4 2 2 -8 18.18 23.69 5.19 < 4 2 2 -7 18.25 17.76 5.03 < 4 2 2 -6 18.64 9.10 5.18 < 6 2 2 -8 86.21 80.61 2.35 o 1 0 3 0 17.05 10.37 5.33 < 1 0 3 1 36.07 32.00 2.02 o 1 0 3 2 18.26 16.00 3.35 < 1 0 3 3 40.34 42.14 1.90 o 1 0 3 4 103.40 104.81 1.95 o 1 0 3 5 115.50 117.48 2.15 o 1 0 3 6 43.00 46.46 2.42 o 1 0 3 7 7.46 17.27 8.82 < 1 0 3 8 6.44 13.30 11.01 < 1 0 3 9 21.12 20.67 3.46 o 3 0 3 0 52.71 55.97 2.83 o 3 0 3 1 7.46 6.86 9.85 < 3 0 3 2 103.89 103.59 2.33 o 3 0 3 3 146.96 153.11 2.69 o 3 0 3 4 121.00 125.40 2.36 o 3 0 3 5 14.37 21.20 4.81 < 3 0 3 6 39.99 44.77 2.08 o 3 0 3 7 9.97 3.45 7.24 < 3 0 3 8 17.89 26.27 4.14 < 3 0 3 9 0.00 5.57 59.31 < 5 0 3 0 5.83 10.97 18.56 < 5 0 3 1 17.44 23.29 4.56 < 5 0 3 2 0.00 7.81 58.46 < 5 0 3 3 28.45 30.95 2.74 o 5 0 3 4 0.00 2.51 60.44 < 5 0 3 5 81.39 85.65 1.89 o 5 0 3 6 145.26 149.59 2.63 o 5 0 3 7 115.37 119.72 2.25 o 5 0 3 8 10.51 2.43 6.80 < 5 0 3 9 37.83 40.38 2.52 o 7 0 3 0 61.80 64.33 2.18 o 7 0 3 1 91.31 93.88 1.72 o 7 0 3 2 79.29 79.62 1.65 o 7 0 3 3 50.95 54.55 1.75 o 7 0 3 4 0.00 6.12 58.42 < 7 0 3 5 27.77 26.79 2.60 o 7 0 3 6 16.55 9.13 4.25 < 7 0 3 7 8.99 18.51 8.34 < 7 0 3 8 10.42 6.17 7.35 < 7 0 3 9 5.53 2.87 13.58 < 9 0 3 0 18.87 21.21 5.26 < 9 0 3 1 8.34 7.10 7.82 < 9 0 3 2 20.60 20.44 3.34 o 9 0 3 3 5.52 5.23 11.82 < 9 0 3 4 18.34 14.43 3.67 < 9 0 3 5 9.63 11.86 7.29 < 9 0 3 6 17.54 18.59 3.91 < 9 0 3 7 83.26 86.66 1.86 o 9 0 3 8 127.62 124.79 2.33 o 9 0 3 9 75.94 73.71 2.00 o 11 0 3 0 196.35 204.34 4.18 o 11 0 3 1 19.86 19.22 3.08 o 11 0 3 2 21.24 23.12 3.04 o 11 0 3 3 0.00 9.34 54.98 < 11 0 3 4 26.03 21.35 2.60 o 11 0 3 5 0.00 11.60 55.39 < 11 0 3 6 19.51 21.12 3.56 < 11 0 3 7 21.41 12.43 3.01 o 1 1 3 -8 10.73 12.17 6.43 < 1 1 3 -7 59.31 57.06 1.91 o 1 1 3 -6 153.89 152.28 2.54 o 1 1 3 -5 125.69 126.16 2.19 o 1 1 3 -4 28.06 27.23 2.48 o 1 1 3 -3 0.00 5.59 57.05 < 1 1 3 -2 5.92 9.21 11.03 < 1 1 3 -1 2.39 6.76 26.87 < 1 1 3 0 8.43 10.07 7.65 < 1 1 3 1 35.40 37.13 2.23 o 1 1 3 2 54.35 54.23 1.84 o 1 1 3 3 117.67 111.89 2.19 o 1 1 3 4 88.48 78.82 2.29 o 1 1 3 5 58.35 59.34 2.20 o 1 1 3 6 29.40 24.86 3.42 o 1 1 3 7 18.37 20.13 5.44 < 1 1 3 8 39.89 37.43 3.20 o 3 1 3 -8 0.00 8.95 56.81 < 3 1 3 -7 33.36 31.02 2.26 o 3 1 3 -6 22.57 15.68 2.98 o 3 1 3 -5 109.51 106.80 2.00 o 3 1 3 -4 102.64 99.91 1.97 o 3 1 3 -3 32.99 32.92 2.53 o 3 1 3 -2 11.21 0.56 7.61 < 3 1 3 -1 19.10 19.23 4.18 < 3 1 3 0 13.24 6.19 6.43 < 3 1 3 1 83.39 78.04 1.90 o 3 1 3 2 111.65 103.49 2.21 o 3 1 3 3 32.92 32.36 3.02 o 3 1 3 4 13.78 10.29 6.53 < 3 1 3 5 18.61 12.88 5.59 < 3 1 3 6 16.33 19.01 6.39 < 3 1 3 7 19.87 13.05 6.62 < 5 1 3 -8 68.61 70.18 1.85 o 5 1 3 -7 100.79 99.90 2.02 o 5 1 3 -6 66.28 64.54 1.83 o 5 1 3 -5 17.42 17.71 4.31 < 5 1 3 -4 0.00 6.71 60.99 < 5 1 3 -3 20.56 14.78 4.13 < 5 1 3 -2 18.53 16.79 4.49 < 5 1 3 -1 21.81 1.06 4.39 < 5 1 3 0 30.41 35.38 3.37 o 5 1 3 1 21.14 9.51 4.83 < 5 1 3 2 40.33 40.02 2.93 o 5 1 3 3 30.72 22.60 3.63 o 5 1 3 4 73.40 68.46 2.30 o 5 1 3 5 77.77 71.13 2.41 o 7 1 3 -8 9.63 11.53 7.76 < 7 1 3 -7 0.00 8.12 61.38 < 7 1 3 -6 30.73 31.18 2.80 o 7 1 3 -5 12.12 13.30 6.26 < 7 1 3 -4 59.69 59.31 1.91 o 7 1 3 -3 121.30 120.74 2.35 o 7 1 3 -2 79.82 78.88 2.17 o 7 1 3 -1 13.46 7.23 7.19 < 7 1 3 0 96.64 90.62 2.37 o 7 1 3 1 126.77 119.68 2.65 o 7 1 3 2 43.71 40.72 2.86 o 7 1 3 3 14.02 13.14 7.43 < 9 1 3 -8 106.32 104.76 2.28 o 9 1 3 -7 46.36 46.72 2.41 o 9 1 3 -6 29.59 32.81 3.36 o 9 1 3 -5 13.07 13.74 7.06 < 9 1 3 -4 7.20 17.77 12.74 < 9 1 3 -3 0.00 0.62 67.69 < 9 1 3 -2 12.14 4.87 7.96 < 0 0 4 0 218.11 247.01 5.56 o 0 0 4 2 21.38 17.96 5.31 < 0 0 4 4 11.19 16.28 11.19 < 0 0 4 6 11.05 16.23 11.25 < 0 0 4 8 0.00 1.11 71.34 < 2 0 4 0 0.00 3.58 80.44 < 2 0 4 1 0.00 4.11 69.12 < 2 0 4 2 10.53 1.65 9.04 < 2 0 4 3 0.00 1.62 68.45 < 2 0 4 4 12.58 3.26 7.61 < 2 0 4 5 15.64 14.48 5.63 < 2 0 4 6 10.69 1.84 8.01 < 2 0 4 7 84.59 81.14 2.10 o 2 0 4 8 140.96 143.33 2.67 o 2 0 4 9 79.50 72.94 2.01 o 4 0 4 0 70.26 72.40 3.25 o 4 0 4 1 87.82 88.53 2.36 o 4 0 4 2 61.79 60.16 2.41 o 4 0 4 3 23.13 31.44 4.29 < 4 0 4 4 0.00 5.62 68.56 < 4 0 4 5 19.30 19.10 4.87 < 4 0 4 6 11.02 6.20 8.48 < 4 0 4 7 0.00 5.41 70.45 < 4 0 4 8 0.00 1.50 68.74 < 4 0 4 9 24.21 10.11 4.34 < 6 0 4 0 10.70 9.37 11.05 < 6 0 4 1 9.71 2.29 8.88 < 6 0 4 2 20.09 7.03 5.01 < 6 0 4 3 21.06 7.31 4.75 < 6 0 4 4 0.00 4.46 72.02 < 6 0 4 5 41.02 41.59 2.69 o 6 0 4 6 109.62 114.96 2.32 o 6 0 4 7 98.87 103.80 2.23 o 6 0 4 8 10.23 8.15 9.72 < 6 0 4 9 43.88 45.18 2.64 o 0 1 4 -8 9.62 19.81 12.10 < 0 1 4 -6 29.89 26.39 4.96 o 0 1 4 -4 45.67 44.25 3.61 o 0 1 4 -2 132.53 129.29 3.13 o 2 1 4 -8 96.94 92.48 2.12 o 2 1 4 -7 39.84 39.91 2.47 o 2 1 4 -6 24.48 19.53 4.06 o 2 1 4 -5 25.16 17.40 3.97 o 2 1 4 -4 9.17 8.49 10.57 < 2 1 4 -3 6.66 0.63 14.39 < 2 1 4 -2 14.46 15.44 6.88 < 4 1 4 -8 0.00 2.79 67.77 < 4 1 4 -7 11.04 14.08 8.16 < 4 1 4 -6 23.14 19.73 4.38 < 4 1 4 -5 20.12 20.87 5.08 < 4 1 4 -4 36.83 39.95 3.08 o 6 1 4 -8 56.92 54.97 2.33 o