#======================================================================= data_global #======================================================================= _audit_creation_method 'Jana2006 Version : 19/07/2010' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_paper_category ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full 'Canadian Mineralogist' _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name ? _publ_contact_author_address ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'Canadian Mineralogist' _publ_requested_category ? _publ_contact_letter ; ? ; #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ? # name ; ? # footnote ; ; ? # address ; #======================================================================= # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_introduction ; ? ; _publ_section_experimental ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_exptl_solution ; ? ; _publ_section_discussion ; ? ; _publ_section_acknowledgements ; ? ; _publ_section_references ; ; _publ_section_figure_captions ; ? ; _publ_section_table_legends ; ? ; #======================================================================= data_(I) #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Fe0.306 Nb1 S2' _chemical_formula_weight 174.1 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63 2 2' _symmetry_space_group_name_Hall 'P 6c;2' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,z+1/2 5 y,-x+y,z+1/2 6 x-y,x,z+1/2 7 y,x,-z 8 x-y,-y,-z 9 -x,-x+y,-z 10 -y,-x,-z+1/2 11 -x+y,y,-z+1/2 12 x,x-y,-z+1/2 _cell_length_a 5.7589(3) _cell_length_b 5.7589(3) _cell_length_c 12.1539(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 349.08(3) _cell_formula_units_Z 6 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_special_details ; ? ; _exptl_crystal_density_diffrn 4.9679 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 486 _exptl_absorpt_coefficient_mu 8.307 _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 Cylindrical _exptl_absorpt_process_details 'Jana2006 (Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min 0.1508 _exptl_absorpt_correction_T_max 0.9284 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Oxford Diffraction CCD' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number 5094 _diffrn_reflns_theta_min 3.35 _diffrn_reflns_theta_max 29.31 _diffrn_reflns_theta_full 29.31 _diffrn_measured_fraction_theta_max 0.98 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0599 _diffrn_reflns_av_sigmaI/netI 0.0078 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 320 _reflns_number_gt 243 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0258 _refine_ls_wR_factor_gt 0.0339 _refine_ls_R_factor_all 0.0349 _refine_ls_wR_factor_ref 0.0354 _refine_ls_goodness_of_fit_ref 2.15 _refine_ls_goodness_of_fit_gt 2.38 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 320 _refine_ls_number_parameters 19 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _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 0.0072 _refine_ls_shift/su_mean 0.0010 _refine_diff_density_max 0.59 _refine_diff_density_min -2.55 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Fe 0.346 0.844 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Nb -2.073 0.622 '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 ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 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_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Nb1 Nb 0.333333 0.666667 -0.00130(5) Uani 0.0040(2) 4 1 d . . . Nb2 Nb 0 0 0 Uani 0.0038(3) 2 1 d . . . S1 S 0.3326(3) 0.0021(2) 0.37119(8) Uani 0.0051(5) 12 1 d . . . Fe1 Fe 0.333333 0.666667 0.25 Uani 0.0070(5) 2 0.919(16) 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 Nb1 Nb 0.0042(3) 0.0042(3) 0.0036(4) 0.00209(15) 0 0 Nb2 Nb 0.0040(4) 0.0040(4) 0.0034(5) 0.0020(2) 0 0 S1 S 0.0055(6) 0.0051(8) 0.0048(4) 0.0027(6) -0.0002(6) -0.0003(4) Fe1 Fe 0.0093(7) 0.0093(7) 0.0024(9) 0.0047(3) 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 Nb1 S1 . 4_664 2.4642(11) yes Nb1 S1 . 5_564 2.4642(16) yes Nb1 S1 . 6_554 2.4642(17) yes Nb1 S1 . 10_565 2.4979(15) yes Nb1 S1 . 11_665 2.4979(13) yes Nb1 S1 . 12_555 2.498(2) yes Nb2 S1 . 4_554 2.4692(15) yes Nb2 S1 . 5_554 2.4692(19) yes Nb2 S1 . 6_554 2.4692(12) yes Nb2 S1 . 10_555 2.4692(15) yes Nb2 S1 . 11_555 2.4692(19) yes Nb2 S1 . 12_555 2.4692(12) yes S1 Fe1 . 1_545 2.4307(14) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 1 0 432.45 396.70 6.61 o -1 2 0 24055.12 24051.97 77.12 o 0 2 0 392.32 333.81 8.47 o -1 3 0 263.58 217.40 7.41 o 0 3 0 80770.12 64286.57 241.98 o -2 4 0 13219.55 12993.34 25.78 o -1 4 0 123.81 116.50 14.82 o 0 4 0 82.74 62.62 17.02 o -2 5 0 152.36 119.68 14.11 o -1 5 0 8614.58 8873.38 21.54 o 0 5 0 126.57 92.16 23.55 o -3 6 0 38070.06 35121.94 65.41 o -2 6 0 62.53 40.30 21.08 < -1 6 0 75.87 70.56 25.22 < 0 6 0 29185.71 29292.81 115.68 o -3 7 0 19.64 17.46 27.16 < -2 7 0 4843.55 4997.63 32.60 o -1 7 0 20.96 15.43 49.30 < 0 1 1 1272.51 1493.66 4.76 o -1 2 1 7015.99 7893.46 11.20 o 0 2 1 1001.71 1074.56 7.41 o -2 3 1 723.15 778.22 8.55 o -1 3 1 727.96 764.03 8.03 o 0 3 1 0.00 11.70 8.04 < -3 4 1 407.79 427.92 9.97 o -2 4 1 3354.42 3312.22 11.85 o -1 4 1 411.48 428.89 13.23 o 0 4 1 311.14 316.44 11.47 o -4 5 1 2385.40 2284.33 14.72 o -3 5 1 368.53 390.26 14.11 o -2 5 1 364.95 410.63 15.26 o -1 5 1 2385.41 2409.85 14.79 o 0 5 1 285.09 290.60 17.90 o -5 6 1 192.81 199.58 22.40 o -4 6 1 195.59 212.64 20.64 o -3 6 1 0.00 13.36 16.44 < -2 6 1 190.12 202.85 20.20 o -1 6 1 198.24 212.81 21.61 o 0 6 1 0.00 31.09 24.84 < -6 7 1 86.62 80.08 47.98 < -5 7 1 1404.80 1409.68 27.36 o -4 7 1 99.47 103.89 26.72 o -3 7 1 97.39 108.21 25.93 o -2 7 1 1404.80 1448.38 30.45 o -1 7 1 90.40 90.93 42.51 < 0 0 2 27073.48 24609.11 293.83 o 0 1 2 435.65 397.14 3.62 o -1 2 2 21845.97 21513.30 26.50 o 0 2 2 316.41 266.52 5.29 o -2 3 2 249.15 200.38 6.70 o -1 3 2 245.15 206.55 6.79 o 0 3 2 12664.86 12471.18 15.87 o -3 4 2 161.34 131.76 9.17 o -2 4 2 12424.62 12458.75 17.52 o -1 4 2 158.20 127.18 11.20 o 0 4 2 130.08 103.45 10.67 o -4 5 2 8949.78 8220.67 19.60 o -3 5 2 114.19 99.57 14.82 o -2 5 2 117.18 93.84 12.08 o -1 5 2 8949.78 9147.46 24.20 o 0 5 2 84.53 79.11 16.93 o -5 6 2 72.39 56.27 20.73 < -4 6 2 75.37 61.21 18.08 o -3 6 2 6660.25 6731.65 27.93 o -2 6 2 80.04 66.32 18.34 o -1 6 2 67.80 61.65 20.99 < 0 6 2 5340.64 5284.14 30.95 o -6 7 2 45.53 54.94 84.23 < -5 7 2 5634.22 5539.19 39.64 o -4 7 2 49.19 45.16 24.87 < -3 7 2 51.01 40.66 24.61 < -2 7 2 5634.21 5714.18 37.34 o -1 7 2 42.24 24.69 42.86 < 0 1 3 1425.58 1646.85 5.29 o -1 2 3 7061.58 7570.98 8.90 o 0 2 3 960.84 1003.47 6.09 o -2 3 3 785.29 776.28 6.79 o -1 3 3 790.43 779.99 8.64 o 0 3 3 0.00 11.85 6.03 < -3 4 3 572.14 595.40 10.14 o -2 4 3 3791.43 3896.93 12.71 o -1 4 3 576.19 608.36 13.14 o 0 4 3 505.41 517.52 12.44 o -4 5 3 2746.13 2750.21 15.22 o -3 5 3 335.42 362.21 12.17 o -2 5 3 331.49 356.66 13.32 o -1 5 3 2746.13 2890.23 18.45 o 0 5 3 232.75 252.15 20.28 o -5 6 3 198.41 238.21 20.81 o -4 6 3 257.74 277.28 16.85 o -3 6 3 0.00 5.24 14.15 < -2 6 3 251.68 292.01 18.79 o -1 6 3 204.41 215.11 20.90 o 0 6 3 0.00 17.66 22.76 < -6 7 3 161.94 165.45 59.00 < -5 7 3 1625.53 1645.99 30.16 o -4 7 3 213.19 205.32 25.75 o -3 7 3 210.89 216.43 25.58 o -2 7 3 1625.53 1687.56 27.79 o -1 7 3 166.13 166.07 45.16 o 0 0 4 7335.16 7874.72 42.08 o 0 1 4 382.02 368.74 4.76 o -1 2 4 68126.22 61047.23 93.06 o 0 2 4 219.20 168.72 4.94 o -2 3 4 197.69 153.19 6.88 o -1 3 4 197.11 154.60 7.23 o 0 3 4 4599.92 4930.85 10.91 o -3 4 4 173.52 135.29 10.23 o -2 4 4 39616.30 37581.05 36.48 o -1 4 4 173.03 142.43 11.47 o 0 4 4 167.95 135.64 11.47 o -4 5 4 27833.78 27068.72 35.97 o -3 5 4 64.67 49.30 11.55 o -2 5 4 65.11 48.15 12.79 o -1 5 4 27833.79 27005.46 41.00 o 0 5 4 38.28 30.25 18.96 < -5 6 4 41.59 37.66 20.73 < -4 6 4 67.23 55.03 16.40 o -3 6 4 1954.41 2033.02 17.81 o -2 6 4 67.95 58.30 18.52 o -1 6 4 40.91 51.33 22.49 < 0 6 4 1508.64 1527.58 24.70 o -6 7 4 53.34 64.29 78.67 < -5 7 4 16371.88 16056.26 76.11 o -4 7 4 77.35 35.90 33.87 < -3 7 4 77.64 63.32 32.54 < -2 7 4 16371.88 16370.05 60.46 o -1 7 4 52.83 31.13 45.07 < 0 1 5 733.08 864.04 6.44 o -1 2 5 3645.04 3737.74 7.61 o 0 2 5 486.63 505.79 6.26 o -2 3 5 419.44 421.13 7.85 o -1 3 5 415.74 440.44 7.85 o 0 3 5 0.00 16.16 6.61 < -3 4 5 329.13 336.99 10.85 o -2 4 5 2276.28 2189.70 9.84 o -1 4 5 326.14 338.84 10.23 o 0 4 5 298.54 292.28 12.52 o -4 5 5 1691.64 1775.24 14.00 o -3 5 5 160.69 151.87 13.58 o -2 5 5 163.64 177.89 12.88 o -1 5 5 1691.64 1699.34 14.79 o 0 5 5 105.70 104.42 18.08 o -5 6 5 101.69 106.01 21.78 o -4 6 5 135.94 141.20 17.55 o -3 6 5 0.00 8.76 14.43 < -2 6 5 140.43 149.49 18.52 o -1 6 5 97.22 99.22 20.28 o 0 6 5 0.00 2.23 32.74 < -5 7 5 1009.82 1003.83 44.23 o -4 7 5 127.34 134.50 47.62 < -3 7 5 129.03 163.69 41.63 o -2 7 5 1009.82 1030.33 32.81 o -1 7 5 93.29 91.81 82.11 < 0 0 6 21785.14 23091.29 144.47 o 0 1 6 275.79 248.62 7.14 o -1 2 6 12383.07 12999.23 13.36 o 0 2 6 212.00 179.56 6.97 o -2 3 6 176.43 137.94 7.94 o -1 3 6 179.81 150.90 8.03 o 0 3 6 13545.60 13924.94 17.59 o -3 4 6 127.81 101.16 10.41 o -2 4 6 8394.63 8536.55 14.79 o -1 4 6 130.61 105.30 9.97 o 0 4 6 111.03 88.02 13.93 o -4 5 6 6422.91 6553.51 20.75 o -3 5 6 89.73 71.70 14.29 o -2 5 6 87.03 63.32 12.52 o -1 5 6 6422.91 6386.34 22.33 o 0 5 6 64.92 50.27 18.87 < -5 6 6 56.26 45.68 22.93 < -4 6 6 69.50 55.47 17.64 o -3 6 6 7929.55 7897.48 27.79 o -2 6 6 65.27 48.24 18.61 < -1 6 6 60.41 49.30 20.02 < 0 6 6 6396.19 6612.53 44.81 o -5 7 6 4204.50 4300.91 44.30 o -4 7 6 50.38 67.29 38.63 < -3 7 6 48.74 61.03 49.57 < -2 7 6 4204.50 4094.11 55.86 o 0 1 7 957.12 1072.35 9.70 o -1 2 7 4932.58 5029.95 9.77 o 0 2 7 830.19 875.77 8.73 o -2 3 7 672.57 687.56 9.61 o -1 3 7 667.74 702.29 9.08 o 0 3 7 0.00 14.58 8.19 < -3 4 7 450.83 430.03 12.17 o -2 4 7 3453.33 3641.59 12.92 o -1 4 7 446.81 447.59 11.55 o 0 4 7 370.34 367.95 15.17 o -4 5 7 2621.11 2710.28 20.68 o -3 5 7 389.82 389.99 15.35 o -2 5 7 393.76 407.54 15.17 o -1 5 7 2621.12 2677.32 18.09 o 0 5 7 316.57 323.14 19.40 o -5 6 7 245.21 241.39 26.28 o -4 6 7 245.87 268.11 22.58 o -3 6 7 0.00 21.47 15.08 < -2 6 7 251.95 262.82 20.20 o -1 6 7 239.20 230.36 20.73 o 0 6 7 0.00 14.94 38.34 < -4 7 7 156.97 160.43 49.57 o -3 7 7 159.29 185.74 46.48 o 0 0 8 73117.34 67826.92 265.75 o 0 1 8 176.40 162.81 8.38 o -1 2 8 12583.51 13027.16 16.30 o 0 2 8 187.80 165.36 9.17 o -2 3 8 137.83 107.16 9.79 o -1 3 8 138.81 113.33 9.08 o 0 3 8 48880.64 47286.15 42.22 o -3 4 8 70.98 46.30 11.99 o -2 4 8 8408.12 8570.51 18.17 o -1 4 8 71.83 56.09 11.47 o 0 4 8 49.08 39.95 17.82 < -4 5 8 6201.23 6184.57 25.99 o -3 5 8 98.98 79.55 14.99 o -2 5 8 98.21 79.90 14.46 o -1 5 8 6201.22 6334.28 24.20 o 0 5 8 86.91 61.47 20.73 < -5 6 8 54.25 42.51 41.45 < -4 6 8 44.74 23.46 22.49 < -3 6 8 27869.85 27808.88 55.51 o -2 6 8 43.49 40.66 20.81 < -1 6 8 55.43 45.16 27.16 < 0 6 8 21924.01 22687.82 175.99 o 0 1 9 272.06 311.06 11.38 o -1 2 9 1724.20 1775.60 10.12 o 0 2 9 269.85 295.71 12.08 o -2 3 9 203.32 191.47 11.38 o -1 3 9 205.99 219.34 10.85 o 0 3 9 0.00 15.94 9.84 < -3 4 9 113.68 102.75 16.23 o -2 4 9 1285.26 1301.90 12.57 o -1 4 9 115.89 124.71 17.11 o 0 4 9 84.14 72.76 18.87 o -4 5 9 989.31 1023.72 22.12 o -3 5 9 135.60 118.71 18.52 o -2 5 9 133.39 145.70 16.58 o -1 5 9 989.32 971.52 19.46 o 0 5 9 114.75 117.39 26.46 o -5 6 9 74.10 26.90 94.10 < -4 6 9 67.74 64.47 33.95 < -3 6 9 0.00 20.82 31.67 < -2 6 9 64.41 63.76 25.05 < -1 6 9 77.42 48.59 39.86 < 0 0 10 6068.25 6577.34 40.35 o 0 1 10 147.62 128.06 11.02 o -1 2 10 10814.16 10903.03 21.11 o 0 2 10 133.02 117.12 12.88 o -2 3 10 113.94 84.14 14.20 o -1 3 10 111.23 94.72 12.79 o 0 3 10 4623.51 4617.78 20.90 o -3 4 10 81.39 68.53 21.70 o -2 4 10 8371.66 8344.61 27.07 o -1 4 10 79.09 63.15 16.58 o 0 4 10 67.29 54.68 22.05 < -4 5 10 6713.88 6689.00 36.33 o -3 5 10 71.21 47.45 22.14 < -2 5 10 73.43 54.77 20.02 < -1 5 10 6713.88 6750.40 29.37 o 0 5 10 59.47 31.57 36.51 < -4 6 10 48.92 41.80 80.26 < -3 6 10 3070.47 2936.54 64.34 o -2 6 10 52.37 42.51 36.60 < 0 1 11 641.97 677.68 10.94 o -1 2 11 3572.94 3686.62 18.02 o 0 2 11 532.64 550.95 15.52 o -2 3 11 475.58 471.40 17.37 o -1 3 11 479.95 478.36 17.99 o 0 3 11 0.00 16.44 16.59 < -3 4 11 392.94 390.88 19.49 o -2 4 11 2736.41 2837.16 20.97 o -1 4 11 396.61 392.73 18.43 o 0 4 11 362.95 345.46 26.19 o -4 5 11 2121.94 2111.79 47.53 o -3 5 11 291.71 323.58 25.49 o -2 5 11 288.11 297.74 25.84 o -1 5 11 2121.94 2118.25 30.30 o 0 5 11 233.09 120.03 116.06 < 0 0 12 2927.92 3091.64 34.47 o 0 1 12 109.07 85.02 12.44 o -1 2 12 25350.23 24934.96 37.77 o 0 2 12 69.86 55.39 18.96 < -2 3 12 71.31 53.89 21.78 < -1 3 12 70.14 58.30 20.28 < 0 3 12 2135.41 2082.56 22.40 o -3 4 12 74.96 68.53 21.25 o -2 4 12 19396.07 19105.54 45.45 o -1 4 12 73.94 78.23 23.90 o 0 4 12 77.10 47.01 31.04 < -4 5 12 15236.00 15461.28 107.64 o -3 5 12 30.22 23.90 59.62 < -2 5 12 31.15 23.37 44.27 < -1 5 12 15236.00 14136.77 105.34 o 0 1 13 116.89 116.50 17.55 o -1 2 13 785.92 821.38 17.02 o 0 2 13 75.63 78.40 18.52 o -2 3 13 76.22 67.20 26.90 < -1 3 13 74.42 70.11 25.49 < 0 3 13 0.00 3.37 23.19 < -3 4 13 77.37 89.52 62.44 < -2 4 13 609.18 590.02 31.24 o -1 4 13 75.90 52.92 38.01 < 0 4 13 78.06 124.62 106.71 < 0 0 14 10087.85 10173.20 107.42 o 0 1 14 88.11 83.96 19.76 o -1 2 14 4093.60 4080.32 27.07 o 0 2 14 72.18 58.12 24.17 < -2 3 14 67.57 58.74 36.87 < -1 3 14 69.57 48.68 35.28 < 0 3 14 8118.86 7496.95 71.95 o -2 4 14 3371.64 3463.59 64.77 o -1 4 14 62.31 17.46 86.17 < 0 1 15 423.55 406.57 25.40 o -1 2 15 2410.60 2500.90 34.97 o 0 2 15 393.35 416.63 47.54 o -2 3 15 357.19 315.91 47.01 o -1 3 15 353.56 301.36 85.37 o 0 0 16 24434.61 22584.71 166.52 o 0 1 16 48.90 42.69 54.15 <