#======================================================================= 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 'Fe0.272 Nb1 S2' _chemical_formula_weight 172.2 _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 5.7609(3) _cell_length_b 5.7609(3) _cell_length_c 12.1370(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 348.84(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 4.9171 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 480 _exptl_absorpt_coefficient_mu 8.07 _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 0.5535 _exptl_absorpt_correction_T_max 0.9951 #======================================================================= # 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 4478 _diffrn_reflns_theta_min 3.36 _diffrn_reflns_theta_max 29.33 _diffrn_reflns_theta_full 29.24 _diffrn_measured_fraction_theta_max 0.97 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0656 _diffrn_reflns_av_sigmaI/netI 0.0139 _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 316 _reflns_number_gt 162 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0296 _refine_ls_wR_factor_gt 0.0415 _refine_ls_R_factor_all 0.0549 _refine_ls_wR_factor_ref 0.0470 _refine_ls_goodness_of_fit_ref 1.66 _refine_ls_goodness_of_fit_gt 2.11 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 316 _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)+0.000225F^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0490 _refine_ls_shift/su_mean 0.0073 _refine_diff_density_max 2.28 _refine_diff_density_min -1.72 _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 -0.00121(11) Uani 0.0072(5) 4 1 d . . . Nb2 Nb 0 0 0 Uani 0.0073(8) 2 1 d . . . S1 S 0.3337(10) 0.0021(6) 0.37066(10) Uani 0.0087(15) 12 1 d . . . Fe1 Fe 0.333333 0.666667 0.25 Uani 0.0083(11) 2 0.80(2) 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 0.0074(6) 0.0074(6) 0.0069(9) 0.0037(3) 0 0 Nb2 Nb 0.0074(10) 0.0074(10) 0.0071(16) 0.0037(5) 0 0 S1 S 0.0078(15) 0.012(2) 0.0082(6) 0.0061(16) -0.002(2) 0.0002(11) Fe1 Fe 0.0096(14) 0.0096(14) 0.0058(19) 0.0048(7) 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 2.465(3) yes Nb1 S1 . 5_564 2.465(4) yes Nb1 S1 . 6_554 2.465(5) yes Nb1 S1 . 10_565 2.498(4) yes Nb1 S1 . 11_665 2.498(3) yes Nb1 S1 . 12_555 2.498(6) yes Nb2 S1 . 4_554 2.477(5) yes Nb2 S1 . 5_554 2.477(5) yes Nb2 S1 . 6_554 2.477(3) yes Nb2 S1 . 10_555 2.477(5) yes Nb2 S1 . 11_555 2.477(5) yes Nb2 S1 . 12_555 2.477(3) yes S1 S1 . 2_545 3.346(6) yes S1 S1 . 2_555 3.319(9) yes S1 S1 . 2_655 3.314(6) yes S1 S1 . 3_555 3.319(7) yes S1 S1 . 3_655 3.346(9) yes S1 S1 . 3_665 3.314(6) yes S1 S1 . 8_556 3.1397(17) 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 0 357.60 102.45 28.91 o -1 2 0 22330.04 20831.41 27.83 o 0 2 0 294.93 110.97 39.02 < -1 3 0 174.80 71.46 22.00 o 0 3 0 75287.13 68593.09 71.15 o -2 4 0 11892.89 11228.83 36.20 o -1 4 0 109.40 51.23 34.69 < 0 4 0 114.11 49.14 76.12 < -2 5 0 110.18 57.97 38.54 < -1 5 0 7484.96 7412.03 36.53 o 0 5 0 116.96 108.88 91.21 < -3 6 0 32540.94 31848.77 95.17 o -2 6 0 26.47 33.24 55.08 < -1 6 0 30.71 58.61 58.29 < 0 6 0 23870.64 23783.56 82.58 o -3 7 0 44.82 103.58 101.81 < -2 7 0 3925.19 3930.35 51.10 o -1 7 0 17.95 61.34 85.59 < 0 1 1 962.57 1034.66 19.59 o -1 2 1 6843.12 6798.19 14.66 o 0 2 1 770.10 821.24 24.73 o -2 3 1 553.99 563.02 22.96 o -1 3 1 555.43 547.28 24.41 o 0 3 1 0.00 44.48 16.73 < -3 4 1 306.73 329.84 27.62 o -2 4 1 3109.90 2922.83 19.63 o -1 4 1 311.25 306.72 31.80 o 0 4 1 229.25 237.67 46.73 o -4 5 1 2100.32 2086.27 25.26 o -3 5 1 279.27 291.95 39.50 o -2 5 1 281.17 292.11 36.93 o -1 5 1 2100.33 2114.35 24.77 o 0 5 1 215.14 234.13 61.67 o -5 6 1 148.62 175.68 65.36 < -4 6 1 149.77 193.83 58.45 o -3 6 1 0.00 163.75 37.69 o -2 6 1 145.86 200.89 55.24 o -1 6 1 148.06 186.60 60.06 o 0 6 1 0.02 136.58 31.23 o -6 7 1 68.78 108.72 108.56 < -5 7 1 1121.21 1163.98 47.21 o -4 7 1 77.38 128.63 84.47 < -3 7 1 72.87 107.27 92.98 < -2 7 1 1121.21 1170.11 43.73 o -1 7 1 74.76 74.67 86.56 < 0 0 2 28451.25 30254.50 129.87 o 0 1 2 340.08 122.85 23.29 o -1 2 2 22857.79 20913.57 21.45 o 0 2 2 229.54 91.69 26.18 o -2 3 2 185.83 91.53 22.48 o -1 3 2 182.26 76.44 27.78 < 0 3 2 12549.49 12217.38 28.58 o -3 4 2 128.06 71.94 35.01 < -2 4 2 12242.00 11912.57 25.01 o -1 4 2 125.52 97.48 39.50 < 0 4 2 108.39 89.13 41.27 < -4 5 2 8305.72 8392.38 35.12 o -3 5 2 78.10 68.73 39.83 < -2 5 2 80.78 56.69 36.29 < -1 5 2 8305.93 8287.19 35.28 o 0 5 2 55.48 61.34 59.10 < -5 6 2 49.94 68.57 69.37 < -4 6 2 54.97 27.46 64.88 < -3 6 2 5854.53 6114.45 39.92 o -2 6 2 58.63 32.76 58.45 < -1 6 2 46.13 91.37 57.33 < 0 6 2 4435.64 4421.77 46.14 o -6 7 2 34.79 95.71 147.26 < -5 7 2 4673.10 4903.50 71.15 o -4 7 2 42.03 81.42 98.60 < -3 7 2 43.25 80.94 89.77 < -2 7 2 4672.81 4945.58 50.53 o -1 7 2 32.58 71.62 112.25 < 0 1 3 1101.08 1319.70 27.62 o -1 2 3 7002.68 7868.41 17.97 o 0 2 3 722.41 796.03 27.78 o -2 3 3 595.32 582.77 26.18 o -1 3 3 595.20 635.76 27.94 o 0 3 3 0.00 13.50 15.90 < -3 4 3 441.74 471.00 33.72 o -2 4 3 3575.39 3529.80 21.20 o -1 4 3 445.41 437.60 35.81 o 0 4 3 395.07 429.09 44.64 o -4 5 3 2462.13 2578.68 30.32 o -3 5 3 244.37 253.41 41.27 o -2 5 3 247.70 272.68 38.54 o -1 5 3 2462.12 2557.23 26.59 o 0 5 3 170.61 202.82 55.40 o -5 6 3 146.90 207.48 79.17 < -4 6 3 189.81 204.59 63.11 o -3 6 3 0.00 4.39 37.60 < -2 6 3 187.35 242.65 58.77 o -1 6 3 144.46 224.66 70.34 o 0 6 3 0.02 31.31 46.38 < -6 7 3 122.52 134.41 187.40 < -5 7 3 1320.41 1336.18 67.50 o -4 7 3 166.94 119.16 92.34 < -3 7 3 162.66 206.35 85.11 < -2 7 3 1320.41 1328.89 41.58 o -1 7 3 127.87 133.77 108.24 < 0 0 4 6452.13 7764.21 60.22 o 0 1 4 272.70 105.18 21.04 o -1 2 4 63974.13 61879.14 40.17 o 0 2 4 169.25 69.69 26.82 < -2 3 4 173.61 64.88 25.85 < -1 3 4 173.40 75.48 26.50 < 0 3 4 4009.41 4075.72 18.64 o -3 4 4 119.84 125.58 38.54 o -2 4 4 35701.42 34658.80 39.84 o -1 4 4 119.74 69.86 33.72 < 0 4 4 79.61 96.35 45.29 < -4 5 4 24077.01 24629.57 55.41 o -3 5 4 54.07 51.71 39.34 < -2 5 4 54.29 34.04 41.11 < -1 5 4 24077.00 24131.03 47.96 o 0 5 4 20.55 36.77 58.45 < -5 6 4 59.76 118.83 73.23 < -4 6 4 81.62 100.85 66.00 < -3 6 4 1628.03 1632.95 33.05 o -2 6 4 81.80 82.70 69.86 < -1 6 4 59.48 38.38 61.99 < 0 6 4 1225.33 1290.05 34.62 o -6 7 4 41.04 87.52 167.17 < -5 7 4 12990.04 13109.68 130.79 o -4 7 4 27.78 26.01 121.24 < -3 7 4 27.79 70.34 118.03 < -2 7 4 12990.05 12897.98 84.90 o -1 7 4 40.99 24.41 123.01 < 0 1 5 541.22 587.59 22.16 o -1 2 5 3349.72 3509.34 15.99 o 0 2 5 356.09 355.70 26.66 o -2 3 5 306.27 316.68 27.46 o -1 3 5 303.49 298.21 25.37 o 0 3 5 0.00 28.41 18.39 < -3 4 5 247.09 230.76 35.65 o -2 4 5 1989.48 1876.47 20.79 o -1 4 5 242.14 244.09 33.88 o 0 4 5 224.43 207.16 39.02 o -4 5 5 1402.57 1441.12 27.33 o -3 5 5 119.62 138.10 43.20 o -2 5 5 119.41 127.51 44.64 < -1 5 5 1402.57 1380.99 27.58 o 0 5 5 81.17 115.30 57.81 < -5 6 5 71.92 130.07 75.31 < -4 6 5 99.21 130.24 70.50 < -3 6 5 0.01 34.62 35.78 < -2 6 5 104.34 141.64 58.45 < -1 6 5 70.41 90.89 80.29 < 0 6 5 0.02 44.31 42.90 < -5 7 5 760.09 719.78 84.73 o -4 7 5 95.95 85.75 158.82 < -3 7 5 100.31 136.82 118.83 < -2 7 5 760.09 780.32 64.94 o 0 0 6 22991.33 26708.22 83.74 o 0 1 6 187.20 80.61 25.69 o -1 2 6 12336.06 12987.02 24.68 o 0 2 6 173.69 87.68 29.55 < -2 3 6 135.12 82.70 31.15 < -1 3 6 138.09 52.67 26.34 < 0 3 6 13469.02 12551.92 28.08 o -3 4 6 75.80 64.88 37.42 < -2 4 6 7856.60 7682.21 28.33 o -1 4 6 78.05 50.75 35.33 < 0 4 6 53.77 62.15 37.42 < -4 5 6 5668.04 5778.99 39.26 o -3 5 6 81.26 57.97 51.71 < -2 5 6 78.86 88.32 51.87 < -1 5 6 5667.85 5577.14 36.44 o 0 5 6 61.49 44.64 67.45 < -5 6 6 49.78 96.67 79.33 < -4 6 6 49.68 34.37 75.64 < -3 6 6 7028.05 7058.77 49.03 o -2 6 6 46.40 57.49 71.30 < -1 6 6 53.19 90.41 67.45 < 0 6 6 5363.92 6264.94 97.57 o -5 7 6 3302.41 2915.88 100.22 o -4 7 6 18.95 -1.28 294.03 < -3 7 6 17.85 -4.82 143.24 < -2 7 6 3302.67 3004.83 107.59 o 0 1 7 704.43 679.12 29.55 o -1 2 7 4784.34 4591.74 16.81 o 0 2 7 628.58 632.07 28.42 o -2 3 7 497.11 453.50 33.08 o -1 3 7 498.16 482.72 32.44 o 0 3 7 0.00 30.89 17.06 < -3 4 7 322.15 328.56 39.02 o -2 4 7 3186.96 2926.56 22.28 o -1 4 7 319.36 312.98 37.42 o 0 4 7 258.58 244.25 44.96 o -4 5 7 2302.12 2287.30 34.62 o -3 5 7 298.45 221.45 55.72 o -2 5 7 294.45 323.26 59.26 o -1 5 7 2302.13 2213.33 31.31 o 0 5 7 239.45 198.48 58.29 o -5 6 7 175.19 215.83 89.29 < -4 6 7 175.63 207.80 74.35 < -3 6 7 0.00 46.71 37.36 < -2 6 7 176.91 180.66 70.02 < -1 6 7 178.68 202.02 69.53 < 0 6 7 0.01 28.58 74.30 < -3 7 7 109.65 65.36 219.84 < -2 7 7 1255.70 1132.26 112.15 o 0 0 8 66739.19 77706.98 133.44 o 0 1 8 137.10 55.40 33.24 < -1 2 8 11091.65 11253.34 26.01 o 0 2 8 140.92 77.40 31.96 < -2 3 8 88.87 71.62 36.45 < -1 3 8 89.22 62.31 37.10 < 0 3 8 42786.51 41609.22 57.65 o -3 4 8 58.36 44.32 50.10 < -2 4 8 7177.12 6602.72 27.83 o -1 4 8 58.53 53.31 44.48 < 0 4 8 62.94 42.88 50.42 < -4 5 8 5108.53 5016.73 39.76 o -3 5 8 73.47 60.38 60.38 < -2 5 8 73.10 68.09 69.53 < -1 5 8 5108.55 5131.77 40.25 o 0 5 8 84.08 55.24 63.59 < -5 6 8 22.58 115.14 392.15 < -4 6 8 17.65 30.83 84.47 < -3 6 8 22370.54 22150.94 84.90 o -2 6 8 17.34 68.09 73.39 < -1 6 8 23.05 118.67 130.24 < 0 1 9 184.70 220.65 36.13 o -1 2 9 1425.01 1343.47 19.80 o 0 2 9 184.72 197.68 37.90 o -2 3 9 141.03 144.21 40.15 o -1 3 9 144.57 128.31 38.54 o 0 3 9 0.00 20.13 24.68 < -3 4 9 79.58 88.80 54.28 < -2 4 9 1010.32 992.61 27.75 o -1 4 9 84.41 79.49 48.82 < 0 4 9 56.94 88.00 55.08 < -4 5 9 736.45 714.23 33.13 o -3 5 9 92.81 83.50 62.95 < -2 5 9 91.64 161.23 73.23 < -1 5 9 736.45 731.54 32.88 o 0 5 9 76.51 121.89 85.11 < -5 6 9 53.76 57.01 233.65 < -4 6 9 55.52 46.73 134.73 < -3 6 9 0.01 69.49 59.39 < -2 6 9 49.91 95.07 96.67 < -1 6 9 56.76 180.34 215.03 < 0 0 10 5568.35 6108.32 59.22 o 0 1 10 111.08 67.77 38.38 < -1 2 10 10479.95 9933.81 36.69 o 0 2 10 70.98 57.49 42.23 < -2 3 10 69.41 43.68 44.00 < -1 3 10 67.08 25.37 55.40 < 0 3 10 3976.72 3952.05 33.88 o -3 4 10 71.70 63.27 65.68 < -2 4 10 7655.35 7598.56 40.42 o -1 4 10 69.88 79.17 61.50 < 0 4 10 76.00 74.03 61.99 < -4 5 10 5789.96 5832.25 50.36 o -3 5 10 29.58 72.59 74.51 < -2 5 10 31.49 40.47 72.42 < -1 5 10 5790.11 5945.31 47.05 o 0 5 10 21.80 39.18 101.01 < -4 6 10 30.76 50.58 178.09 < -3 6 10 2344.65 2341.38 91.19 o -2 6 10 33.39 63.11 193.83 < 0 1 11 457.40 496.53 44.00 o -1 2 11 3268.62 3349.32 32.39 o 0 2 11 362.23 367.58 51.71 o -2 3 11 330.87 378.98 62.63 o -1 3 11 329.58 301.42 63.27 o 0 3 11 0.00 5.22 31.72 < -3 4 11 280.87 246.34 61.50 o -2 4 11 2382.63 2427.69 38.02 o -1 4 11 282.98 283.11 61.34 o 0 4 11 262.76 253.57 63.91 o -4 5 11 1759.89 1898.75 64.94 o -3 5 11 187.67 168.29 76.28 < -2 5 11 191.46 257.10 78.85 o -1 5 11 1759.89 1783.37 54.83 o 0 0 12 2412.44 2601.88 79.51 o 0 1 12 75.49 42.39 49.46 < -1 2 12 21084.91 21161.06 65.68 o 0 2 12 46.62 60.22 76.12 < -2 3 12 58.09 35.81 65.68 < -1 3 12 57.69 47.37 69.53 < 0 3 12 1722.40 1603.30 39.67 o -3 4 12 52.70 51.71 72.26 < -2 4 12 15473.30 15604.38 83.57 o -1 4 12 52.51 28.58 102.78 < 0 4 12 39.88 121.08 107.75 < -4 5 12 11663.77 11424.47 105.27 o -3 5 12 20.20 110.32 173.59 < -1 5 12 11663.73 11929.30 184.13 o 0 1 13 71.42 70.98 49.78 < -1 2 13 551.27 631.56 31.64 o 0 2 13 46.17 54.44 72.91 < -2 3 13 49.09 37.10 77.56 < -1 3 13 45.46 63.75 72.91 < 0 3 13 0.00 17.73 48.12 < -3 4 13 52.26 44.80 140.35 < -2 4 13 406.52 430.87 44.23 o -1 4 13 48.08 41.75 120.28 < 0 4 13 50.03 163.96 319.89 < 0 0 14 9336.52 9256.86 110.82 o 0 1 14 43.39 52.67 60.38 < -1 2 14 3429.96 3438.19 42.49 o 0 2 14 56.16 48.66 78.69 < -2 3 14 45.05 32.60 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