#------------------------------------------------------------------------------ #$Date: 2019-11-22 02:21:30 +0200 (Fri, 22 Nov 2019) $ #$Revision: 231177 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/12/92/4129214.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4129214 loop_ _publ_author_name 'Khoury, Jason F.' 'Rettie, Alexander J. E.' 'Khan, Mojammel A.' 'Ghimire, Nirmal J.' 'Robredo, I\~nigo' 'Pfluger, Jonathan E.' 'Pal, Koushik' 'Wolverton, Christopher' 'Bergara, Aitor' 'Jiang, Jidong Samuel' 'Schoop, Leslie M.' 'Vergniory, Maia G.' 'Mitchell, J. F.' 'Chung, Duck Young' 'Kanatzidis, Mercouri G.' _publ_section_title ; A new three-dimensional subsulfide Ir2In8S with Dirac semimetal behavior. ; _journal_name_full 'Journal of the American Chemical Society' _journal_paper_doi 10.1021/jacs.9b10147 _journal_year 2019 _chemical_formula_moiety '0.25(In32 Ir8 S4)' _chemical_formula_sum 'In8 Ir2 S' _chemical_formula_weight 1335.02 _space_group_crystal_system tetragonal _space_group_IT_number 136 _space_group_name_Hall '-P 4n 2n' _space_group_name_H-M_alt 'P 42/m n m' _atom_sites_solution_primary dual _audit_creation_date 2019-11-01 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.8937(16) _cell_length_b 9.8937(16) _cell_length_c 10.0991(17) _cell_measurement_reflns_used 4508 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 30.04 _cell_measurement_theta_min 2.91 _cell_volume 988.6(3) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 200.01 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0583 _diffrn_reflns_av_unetI/netI 0.0263 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 11065 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.066 _diffrn_reflns_theta_min 2.882 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 45.226 _exptl_absorpt_correction_T_max 0.247 _exptl_absorpt_correction_T_min 0.105 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour 'metallic black' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 8.970 _exptl_crystal_description plate _exptl_crystal_F_000 2248 _exptl_crystal_size_max 0.091 _exptl_crystal_size_mid 0.051 _exptl_crystal_size_min 0.043 _refine_diff_density_max 4.518 _refine_diff_density_min -4.619 _refine_diff_density_rms 0.819 _refine_ls_extinction_coef 0.00094(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.456 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 39 _refine_ls_number_reflns 821 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.456 _refine_ls_R_factor_all 0.0561 _refine_ls_R_factor_gt 0.0551 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+240.6857P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1325 _refine_ls_wR_factor_ref 0.1329 _reflns_Friedel_coverage 0.000 _reflns_number_gt 804 _reflns_number_total 821 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ja9b10147_si_002.cif _cod_data_source_block jfk_2_42b_200k_0m _cod_original_cell_volume 988.6(4) _cod_database_code 4129214 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.247 _shelx_estimated_absorpt_t_min 0.105 _olex2_refinement_description ; 1. Others Fixed Sof: In5(0.25) ; _shelx_res_file ; jfk_2_42b_200k_0m.res created by SHELXL-2014/7 TITL jfk_2_42b_200k_0m_a.res in P4(2)/mnm REM Old TITL JFK_2_42b_200K_0m in P4(2)/mnm REM SHELXT solution in P4(2)/mnm REM R1 0.394, Rweak 0.019, Alpha 0.036, Orientation as input REM Formula found by SHELXT: S In8 Ir2 CELL 0.71073 9.8937 9.8937 10.0991 90 90 90 ZERR 4 0.0016 0.0016 0.0017 0 0 0 LATT 1 SYMM -X,-Y,+Z SYMM 0.5-Y,0.5+X,0.5+Z SYMM 0.5+Y,0.5-X,0.5+Z SYMM 0.5-X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,0.5-Z SYMM +Y,+X,-Z SYMM -Y,-X,-Z SFAC In Ir S UNIT 32 8 4 L.S. 10 PLAN 5 SIZE 0.043 0.051 0.091 TEMP -73.14 list 4 fmap 2 acta REM REM REM WGHT 0.000000 240.685715 EXTI 0.000937 FVAR 0.10860 IR1 2 0.312339 0.687661 0.260201 10.50000 0.00411 0.00411 = 0.00363 0.00055 -0.00055 -0.00014 IN2 1 0.500000 0.500000 0.165390 10.25000 0.00966 0.00966 = 0.00791 0.00000 0.00000 0.00345 IN1 1 0.403897 0.596103 0.500000 10.25000 0.01042 0.01042 = 0.00403 0.00000 0.00000 0.00496 IN3 1 0.052208 0.701104 0.195284 11.00000 0.00377 0.01076 = 0.01825 0.00248 -0.00048 0.00247 IN4 1 0.316140 0.683860 0.000000 10.25000 0.02067 0.02067 = 0.00386 0.00000 0.00000 0.00779 S1 3 0.000000 0.500000 0.000000 10.25000 0.12985 0.01652 = 0.00765 0.00000 0.00000 -0.00685 IN5 1 0.177866 0.779561 0.500000 10.25000 0.01381 0.01212 = 0.00435 0.00000 0.00000 0.00812 HKLF 4 REM jfk_2_42b_200k_0m_a.res in P4(2)/mnm REM R1 = 0.0551 for 804 Fo > 4sig(Fo) and 0.0561 for all 821 data REM 39 parameters refined using 0 restraints END WGHT 0.0000 240.5784 REM Highest difference peak 4.518, deepest hole -4.619, 1-sigma level 0.819 Q1 1 0.4377 0.4377 0.5000 10.25000 0.05 4.52 Q2 1 0.2345 0.7655 0.0000 10.25000 0.05 3.96 Q3 1 0.2698 0.6614 0.5000 10.50000 0.05 3.68 Q4 1 0.0596 0.3512 0.0000 10.50000 0.05 2.94 Q5 1 0.5334 0.5334 0.2786 10.50000 0.05 2.93 ; _shelx_res_checksum 70526 _shelx_hkl_file ; -1 0 0 2.10 1.30 -1 0 0 1.00 1.10 0 1 0 4.00 1.20 1 0 0 2.30 1.10 1 0 0 3.80 1.30 1 0 0 1.20 1.20 -1 0 0 2.20 1.00 -1 0 0 3.60 1.20 1 1 0 318.37 20.20 -1 1 0 300.27 20.20 -1 1 0 320.57 20.80 -1 -1 0 318.67 20.10 -1 1 0 324.57 20.40 -1 1 0 369.76 20.30 1 1 0 317.37 20.20 1 -1 0 325.87 20.90 -1 1 0 322.17 20.80 -1 2 0 1129.59 74.49 -1 2 0 1146.59 74.39 -1 2 0 1212.48 75.29 -1 2 0 1226.58 74.79 -2 -1 0 1336.07 74.79 2 1 0 1281.37 75.39 -2 -1 0 1263.07 74.89 2 1 0 1197.08 75.39 2 1 0 1241.38 74.59 -1 2 0 1219.08 75.29 -2 0 0 1518.45 89.79 0 2 0 1469.45 89.29 -2 0 0 1527.45 89.79 2 0 0 1551.34 90.69 -2 0 0 1521.35 90.59 0 2 0 1386.26 89.29 2 0 0 1335.47 90.39 -2 1 0 1277.67 79.59 -2 1 0 1387.36 79.59 2 -1 0 1290.17 80.59 2 -1 0 1362.96 80.49 -1 -2 0 1299.47 79.19 -2 1 0 1329.17 80.39 -2 1 0 1320.57 80.49 1 2 0 1249.88 78.69 1 2 0 1192.78 78.59 -2 2 0 621.04 41.10 -2 -2 0 647.14 40.90 2 2 0 677.13 41.20 2 2 0 660.53 41.10 -2 2 0 686.43 42.40 -2 2 0 651.33 42.30 -2 2 0 671.93 41.40 -2 3 0 930.81 57.39 -2 3 0 971.70 59.09 3 2 0 908.31 56.89 -2 3 0 924.11 58.99 3 2 0 965.70 58.69 -2 3 0 918.01 57.89 -3 -2 0 943.51 57.39 3 2 0 946.51 58.39 -3 -2 0 922.41 57.69 -2 3 0 883.61 57.39 -1 3 0 10.90 3.20 3 1 0 9.30 3.40 3 1 0 7.70 2.50 -1 3 0 9.10 2.80 -3 -1 0 5.30 2.70 -3 -1 0 3.60 2.50 3 1 0 7.60 4.20 0 3 0 15.20 2.40 -3 0 0 11.00 3.40 -3 0 0 7.20 3.00 3 0 0 7.30 4.50 -3 0 0 12.70 3.20 3 0 0 11.40 3.80 -3 1 0 2.60 3.10 3 -1 0 8.50 3.80 -3 1 0 7.90 3.30 -3 1 0 4.10 2.70 3 -1 0 3.30 4.30 -3 1 0 6.90 4.50 -3 2 0 932.11 59.19 2 3 0 916.21 56.89 3 -2 0 873.11 59.39 2 3 0 861.01 56.79 -3 2 0 1038.80 59.69 -3 2 0 936.71 57.99 -3 2 0 939.81 57.79 -2 -3 0 904.31 57.09 -3 2 0 955.10 57.79 -3 3 0 8773.32 550.44 3 3 0 9069.29 550.64 -3 3 0 9188.58 552.34 -3 3 0 9999.00 550.74 -3 -3 0 9294.27 550.34 -3 3 0 8713.83 552.14 3 3 0 8573.54 550.54 -3 3 0 9244.98 550.94 -3 4 0 409.26 27.90 -3 4 0 316.77 25.40 -3 4 0 384.16 25.50 -3 4 0 376.76 28.10 -3 4 0 384.76 26.30 4 3 0 419.46 26.80 -4 -3 0 440.96 26.00 4 3 0 401.66 27.20 4 2 0 243.88 17.90 -4 -2 0 263.57 16.50 -2 4 0 222.18 15.80 4 2 0 247.18 15.90 -2 4 0 215.68 17.50 4 2 0 230.88 19.70 -2 4 0 220.18 18.50 -4 -2 0 258.77 16.80 -4 -1 0 5912.51 366.26 -1 4 0 5861.31 366.46 -4 -1 0 6064.39 366.46 4 1 0 6330.57 368.06 4 1 0 6095.49 367.86 4 1 0 6133.29 366.16 -1 4 0 5935.51 366.46 0 4 0 881.41 51.79 4 0 0 851.51 54.79 -4 0 0 793.12 52.59 -4 0 0 841.92 54.09 -4 0 0 799.32 52.49 4 0 0 837.62 54.19 -4 1 0 5893.61 353.46 4 -1 0 5825.82 355.26 4 -1 0 5794.42 355.06 -4 1 0 5597.24 353.26 -4 1 0 6022.30 355.16 4 -2 0 291.47 22.40 -4 2 0 270.07 21.20 -4 2 0 248.38 18.20 -4 2 0 272.47 18.50 -4 2 0 263.37 20.10 -2 -4 0 249.58 17.40 2 4 0 243.48 16.50 -4 2 0 257.47 18.20 3 4 0 379.66 25.90 -4 3 0 417.46 29.70 -4 3 0 436.76 27.10 -4 3 0 410.26 28.90 -3 -4 0 384.96 26.00 3 4 0 378.26 26.00 -4 3 0 409.06 26.80 -4 3 0 417.66 27.30 -4 4 0 605.34 39.90 -4 4 0 571.44 37.90 -4 -4 0 570.14 36.90 -4 4 0 570.24 37.20 4 4 0 554.24 37.30 -4 4 0 590.94 40.10 4 4 0 544.45 37.40 -4 4 0 601.94 37.40 -4 5 0 27.00 7.80 -4 5 0 21.50 4.30 -5 -4 0 11.80 3.90 -4 5 0 15.40 4.00 -4 5 0 22.30 6.20 -4 5 0 17.30 5.10 5 4 0 7.10 4.90 5 4 0 20.30 4.60 -3 5 0 3312.97 209.98 5 3 0 3506.15 209.78 5 3 0 3078.59 206.48 -5 -3 0 3600.54 207.98 -3 5 0 3463.85 207.68 -5 -3 0 3471.35 208.28 -3 5 0 3467.65 210.08 -3 5 0 3539.55 207.48 5 3 0 3290.77 209.48 5 2 0 34.40 7.50 -2 5 0 51.19 7.20 -2 5 0 50.89 6.90 -5 -2 0 48.70 6.00 -5 -2 0 35.40 5.70 5 2 0 43.80 5.30 5 2 0 50.89 7.70 -1 5 0 33.90 5.60 5 1 0 37.30 5.30 5 1 0 39.70 6.60 5 1 0 61.09 9.40 -5 -1 0 49.60 5.90 -1 5 0 38.20 5.40 -5 -1 0 61.99 7.00 5 0 0 46.90 8.40 -5 0 0 51.09 7.20 -5 0 0 52.59 7.40 0 5 0 77.69 7.20 0 5 0 80.59 6.30 5 0 0 58.79 9.90 -5 1 0 52.19 7.80 -5 1 0 46.50 6.00 5 -1 0 32.10 6.60 -5 1 0 55.79 6.90 1 5 0 32.40 3.60 2 5 0 48.40 4.70 -5 2 0 40.80 6.40 5 -2 0 46.40 8.60 -2 -5 0 53.39 5.80 -5 2 0 42.70 7.40 -5 2 0 35.70 5.80 -5 2 0 32.20 8.20 -5 2 0 48.70 6.90 -5 3 0 3142.69 211.28 -5 3 0 3412.26 213.98 -5 3 0 3646.54 211.58 3 5 0 3472.55 209.88 -3 -5 0 3407.26 210.28 3 5 0 3602.64 210.08 -5 3 0 3320.67 213.68 5 -3 0 3667.83 214.88 -5 3 0 3449.35 211.78 -4 -5 0 17.90 4.10 -5 4 0 7.90 4.60 -5 4 0 21.40 5.10 4 5 0 22.70 4.00 -5 4 0 20.20 6.20 4 5 0 18.40 4.90 -5 4 0 17.80 4.70 -5 5 0 5133.59 328.47 -5 5 0 5307.27 326.07 5 5 0 5233.78 325.67 -5 -5 0 5322.17 324.67 -5 5 0 5344.07 328.57 5 5 0 5411.06 325.67 -5 5 0 5311.17 325.17 -5 5 0 5702.63 325.57 -6 -5 0 76.09 8.50 -5 6 0 71.19 8.20 6 5 0 76.59 9.50 -5 6 0 61.29 12.60 -5 6 0 70.89 8.30 6 5 0 54.69 9.40 -5 6 0 58.79 9.90 -4 6 0 545.75 42.60 6 4 0 618.24 41.20 -4 6 0 636.54 39.00 -4 6 0 613.34 38.60 6 4 0 562.34 41.40 -4 6 0 561.34 41.70 -6 -4 0 612.84 39.50 -6 -4 0 623.34 39.00 -6 -3 0 337.37 23.90 -3 6 0 320.87 25.20 6 3 0 357.26 22.60 6 3 0 318.07 25.40 -3 6 0 367.06 27.10 -6 -3 0 337.77 23.60 6 2 0 73.09 7.10 -2 6 0 52.49 7.50 -6 -2 0 57.99 7.80 -2 6 0 59.79 8.70 6 2 0 85.29 11.10 6 2 0 51.79 8.20 -6 -2 0 70.99 7.70 6 1 0 129.29 13.70 -1 6 0 149.69 13.20 6 1 0 143.79 16.40 -1 6 0 145.29 11.80 -6 -1 0 137.19 12.10 -6 -1 0 139.89 12.20 6 1 0 142.79 11.90 -6 0 0 2080.89 125.79 6 0 0 2062.29 128.49 6 0 0 2019.80 127.99 0 6 0 1991.70 124.19 -6 0 0 1893.11 125.29 0 6 0 2115.29 124.29 6 -1 0 136.59 16.70 -6 1 0 144.09 12.80 1 6 0 149.39 10.00 6 -1 0 169.88 15.50 1 6 0 147.59 10.20 -6 1 0 123.29 12.50 -6 1 0 138.09 14.40 -6 2 0 49.40 7.70 -6 2 0 78.99 11.20 -6 2 0 60.69 8.50 -2 -6 0 83.09 8.00 6 -2 0 75.79 12.60 -6 2 0 68.39 9.00 -6 3 0 314.07 26.60 -6 3 0 308.37 28.00 6 -3 0 347.37 28.90 -6 3 0 347.97 24.60 3 6 0 340.97 21.50 -6 3 0 376.06 24.60 3 6 0 329.17 22.10 -6 3 0 338.97 24.40 -3 -6 0 318.17 22.50 -6 4 0 569.84 40.10 4 6 0 601.24 38.70 -4 -6 0 580.74 38.80 -6 4 0 609.44 43.60 -6 4 0 585.54 40.80 -6 4 0 587.34 44.90 -6 4 0 652.63 40.80 4 6 0 637.54 39.30 5 6 0 48.20 7.90 -5 -6 0 68.49 7.80 -6 5 0 66.89 8.50 -6 5 0 75.09 14.30 -6 5 0 96.09 13.10 -6 5 0 63.79 9.30 5 6 0 62.29 7.70 -6 5 0 70.89 8.80 -6 -6 0 1235.48 77.79 -6 6 0 1269.67 83.89 6 6 0 1323.87 79.89 -6 6 0 1232.58 78.49 -6 6 0 1164.18 78.49 6 6 0 1230.18 79.09 -6 6 0 1213.78 82.69 7 6 0 1007.20 65.39 -6 7 0 962.60 63.69 -6 7 0 997.10 63.39 -7 -6 0 1050.39 63.69 -6 7 0 1040.70 69.79 7 6 0 967.00 65.89 -6 7 0 909.31 67.79 -7 -5 0 65.19 8.30 -5 7 0 44.20 8.90 7 5 0 64.99 9.70 7 5 0 50.79 10.70 -5 7 0 42.50 11.10 -4 7 0 5758.12 342.47 -7 -4 0 5651.63 339.67 7 4 0 5284.17 341.87 7 4 0 5673.83 342.17 -4 7 0 5512.95 342.47 -7 -3 0 1018.70 62.09 7 3 0 944.61 64.59 -3 7 0 1014.80 64.09 7 3 0 923.51 65.19 -7 -3 0 990.10 62.39 7 3 0 922.11 60.69 -3 7 0 975.50 64.29 7 2 0 792.02 54.49 -2 7 0 781.52 52.29 -7 -2 0 827.62 52.19 -2 7 0 847.72 53.19 -7 -2 0 786.72 51.69 7 2 0 717.73 54.89 7 2 0 817.62 51.19 -1 7 0 331.47 24.10 7 1 0 368.36 24.80 -7 -1 0 341.87 24.20 -7 -1 0 351.46 24.50 7 1 0 290.47 28.20 -1 7 0 317.37 23.40 7 1 0 338.17 26.80 7 0 0 3.50 8.40 -7 0 0 6.00 4.60 0 7 0 13.30 3.20 7 0 0 14.20 5.80 0 7 0 10.50 4.00 -7 0 0 0.60 3.90 -7 1 0 351.46 27.20 -7 1 0 341.87 24.50 7 -1 0 354.56 27.50 1 7 0 328.97 21.50 7 -1 0 316.67 29.00 -7 1 0 329.67 24.30 1 7 0 311.27 21.20 -7 2 0 803.72 54.09 -7 2 0 879.01 54.29 7 -2 0 826.62 58.29 -7 2 0 803.22 56.69 -2 -7 0 828.92 52.49 -7 2 0 787.92 53.69 -3 -7 0 993.20 63.89 -7 3 0 1057.39 66.19 -7 3 0 964.20 66.19 -7 3 0 968.80 68.99 -7 3 0 1131.79 66.49 -7 4 0 5734.73 347.47 4 7 0 5535.65 340.67 -7 4 0 5759.02 343.47 -7 4 0 5556.34 343.87 4 7 0 5432.56 340.87 -4 -7 0 5525.85 341.27 -7 4 0 5858.41 343.67 -7 5 0 59.39 8.90 -7 5 0 67.99 11.90 5 7 0 51.79 7.90 -7 5 0 52.69 9.60 5 7 0 59.09 6.90 -5 -7 0 46.30 6.80 -7 5 0 65.09 9.30 6 7 0 984.10 64.79 -7 6 0 915.11 64.49 -7 6 0 996.40 64.59 -6 -7 0 1035.50 63.29 6 7 0 1035.10 64.29 -7 6 0 985.90 69.39 -7 6 0 1011.00 65.99 7 7 0 48.80 10.10 -7 7 0 62.89 11.70 7 7 0 59.39 8.70 -7 -7 0 53.89 7.90 -7 7 0 45.80 8.10 -7 7 0 60.79 8.90 -7 8 0 31.50 9.80 8 7 0 16.90 9.20 -7 8 0 38.70 7.20 -8 -7 0 32.80 6.90 -6 8 0 394.36 32.70 -8 -6 0 381.66 27.90 8 6 0 385.46 31.80 8 6 0 388.96 30.30 8 5 0 344.37 25.90 -5 8 0 274.77 25.70 -5 8 0 269.87 28.00 -8 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23.80 5 8 0 268.97 21.40 -8 5 0 281.87 22.80 -5 -8 0 313.07 20.70 -8 5 0 275.67 22.70 6 8 0 377.26 27.90 -8 6 0 364.66 27.90 -8 6 0 361.46 27.80 -8 6 0 379.26 29.20 -8 7 0 16.50 6.10 -8 7 0 15.40 6.10 7 8 0 25.40 8.80 8 8 0 3998.90 241.68 -8 8 0 3886.51 240.38 -8 8 0 3811.12 239.78 9 8 0 45.60 12.30 9 7 0 19.80 10.40 -7 9 0 21.40 9.30 9 6 0 30.20 7.90 9 6 0 12.10 9.80 -9 -6 0 27.70 7.20 -6 9 0 25.20 8.40 9 5 0 52.79 10.70 9 5 0 53.99 12.50 -5 9 0 59.39 10.90 -5 9 0 52.59 12.60 -9 -5 0 65.49 9.40 -4 9 0 1880.31 121.59 9 4 0 1899.81 123.39 -4 9 0 1949.60 121.89 9 4 0 1851.91 122.49 -9 -4 0 1876.91 119.09 -3 9 0 9.50 5.10 -3 9 0 12.50 7.40 -9 -3 0 15.20 6.10 9 3 0 11.20 8.60 9 3 0 21.70 7.70 -9 -2 0 442.26 34.00 9 2 0 550.64 40.50 -9 -2 0 433.56 33.80 9 2 0 441.16 40.80 -2 9 0 513.05 35.10 -2 9 0 483.55 34.20 -1 9 0 68.29 8.60 -9 -1 0 60.89 9.80 9 1 0 60.89 13.80 -1 9 0 87.69 10.70 -9 -1 0 52.49 9.30 -9 0 0 6.50 5.70 0 9 0 5.50 2.80 -9 0 0 -5.30 4.40 9 0 0 11.90 10.40 0 9 0 2.60 3.40 1 9 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1618.14 104.59 -3 0 11 1544.15 105.79 0 3 11 1508.65 101.99 -3 0 11 1438.66 105.19 -1 -3 11 49.00 13.50 1 3 11 41.10 11.90 1 3 11 53.09 13.30 3 -1 11 81.89 15.90 -3 1 11 41.40 14.70 -3 1 11 54.79 15.10 -1 -3 11 68.79 15.80 3 -2 11 643.54 51.29 -2 -3 11 746.03 54.39 -2 -3 11 757.52 53.79 2 3 11 658.13 50.29 -3 2 11 579.94 51.59 -3 2 11 656.83 52.39 -3 -3 11 231.58 28.90 -3 -3 11 271.87 32.10 -3 3 11 219.98 27.70 -3 3 11 252.57 29.00 3 -3 11 257.47 29.30 3 3 11 285.27 26.40 -4 -3 11 12.90 14.20 4 3 11 13.10 9.70 -3 4 11 11.70 9.90 3 -4 11 25.00 11.70 -3 4 11 33.50 11.70 -4 -3 11 33.00 14.00 -4 -2 11 510.25 43.20 2 -4 11 512.45 41.00 -2 4 11 412.56 37.30 -2 4 11 460.75 37.90 -4 -2 11 400.66 41.20 4 2 11 471.85 37.80 4 1 11 100.99 16.30 1 -4 11 87.89 16.80 -4 -1 11 95.99 19.60 -1 4 11 68.49 14.80 -4 -1 11 66.99 17.20 0 -4 11 10.90 11.30 -4 0 11 9.70 12.20 0 4 11 -2.60 7.30 0 -4 11 4.00 9.90 4 0 11 5.20 9.20 -4 0 11 11.50 11.60 4 -1 11 99.29 17.00 -1 -4 11 94.89 16.90 -4 1 11 138.79 21.40 1 4 11 62.69 13.60 -1 -4 11 94.99 17.90 -4 1 11 86.99 19.80 4 -2 11 478.75 39.80 -4 2 11 407.36 39.50 -4 2 11 448.26 40.20 -2 -4 11 517.85 41.80 -2 -4 11 493.35 40.30 2 4 11 412.06 35.70 4 -3 11 27.60 12.00 -4 3 11 13.90 10.80 -4 3 11 22.40 11.70 -3 -4 11 33.40 15.40 -3 -4 11 7.50 11.60 3 4 11 32.80 10.30 -4 4 11 938.01 67.69 4 -4 11 916.41 70.49 -4 4 11 999.60 68.49 -4 -4 11 1016.60 74.09 4 4 11 910.71 64.39 5 4 11 15.50 7.90 -4 5 11 11.80 9.20 -4 5 11 27.60 16.60 -5 -4 11 11.30 13.60 5 3 11 52.49 11.80 -5 -3 11 28.50 16.70 -3 5 11 30.30 10.10 3 -5 11 35.00 14.80 -5 -3 11 73.59 19.00 2 -5 11 115.39 20.40 -5 -2 11 120.49 23.70 -5 -2 11 115.29 21.60 -2 5 11 73.49 13.70 5 2 11 131.49 17.90 5 1 11 33.10 11.20 1 -5 11 24.50 12.00 -5 -1 11 33.40 14.40 -5 -1 11 20.10 15.30 -1 5 11 28.90 9.50 0 -5 11 2475.85 161.28 0 5 11 2325.87 150.38 0 -5 11 2565.64 157.28 5 0 11 2288.97 153.98 -5 0 11 2426.16 158.08 -5 0 11 2265.17 157.58 1 5 11 24.40 8.40 -1 -5 11 37.70 14.00 5 -1 11 0.30 9.20 -5 1 11 28.50 13.30 -5 1 11 24.10 14.10 -5 2 11 123.19 21.20 5 -2 11 94.09 18.00 -2 -5 11 136.09 21.20 -5 2 11 113.89 20.20 2 5 11 103.29 13.10 -5 3 11 35.30 13.40 -3 -5 11 27.20 15.10 3 5 11 18.30 6.70 5 -3 11 35.30 14.10 -5 3 11 35.60 13.30 -5 4 11 17.50 11.10 4 5 11 14.10 5.10 -5 4 11 16.10 10.80 -4 -5 11 13.10 12.90 -5 5 11 40.80 11.60 -5 -5 11 16.10 14.10 -5 5 11 30.70 11.70 -5 6 11 158.38 19.30 -6 -5 11 137.99 27.10 6 4 11 92.59 12.90 -6 -4 11 96.19 21.90 -4 6 11 121.99 15.70 -3 6 11 211.88 21.60 6 3 11 278.27 24.30 -6 -3 11 201.58 30.20 -6 -2 11 49.50 17.30 6 2 11 52.89 12.50 -2 6 11 44.90 9.20 -6 -2 11 33.00 15.50 6 1 11 154.78 20.90 -6 -1 11 130.89 23.80 -1 6 11 146.89 15.00 -6 -1 11 147.89 24.80 6 0 11 44.10 12.90 0 6 11 100.09 10.20 -6 0 11 72.19 17.40 -6 0 11 45.70 17.20 0 -6 11 119.49 20.70 -6 1 11 168.78 25.70 -1 -6 11 181.48 25.10 1 6 11 161.48 12.80 -6 1 11 183.98 27.00 1 6 11 159.98 31.00 6 -1 11 173.78 24.10 6 -2 11 30.70 14.60 -6 2 11 40.00 14.90 -6 2 11 69.39 16.70 -2 -6 11 67.19 17.80 2 6 11 63.39 17.90 3 6 11 283.97 35.00 -3 -6 11 242.28 30.90 6 -3 11 236.48 30.00 -6 3 11 243.58 29.00 -6 3 11 239.28 29.40 -6 4 11 110.69 18.80 -4 -6 11 97.49 23.20 -6 4 11 131.49 20.40 4 6 11 112.09 24.10 -6 5 11 131.69 19.20 -5 -6 11 124.99 23.70 5 6 11 94.09 25.80 -6 5 11 139.69 20.90 -6 -6 11 31.70 17.80 -6 6 11 35.50 11.30 -7 -5 11 59.89 20.30 -5 7 11 34.30 9.20 -4 7 11 10.80 6.50 -7 -4 11 -6.80 13.30 7 4 11 12.60 6.00 -3 7 11 17.90 6.00 7 3 11 17.40 8.70 -7 -3 11 0.60 14.90 -2 7 11 23.40 5.10 7 2 11 23.40 9.90 -7 -2 11 17.80 14.50 -7 -2 11 21.00 16.60 -7 -1 11 682.23 60.89 -7 -1 11 760.52 62.09 7 1 11 816.12 57.19 -7 0 11 8.80 14.40 7 0 11 32.40 11.80 -7 0 11 58.49 17.60 0 7 11 59.39 18.40 0 -7 11 62.99 17.10 -1 -7 11 881.61 64.29 -7 1 11 757.32 63.89 1 7 11 915.61 70.29 7 -1 11 814.12 62.49 -7 1 11 773.72 63.69 -7 2 11 21.80 13.00 -2 -7 11 38.00 14.60 7 -2 11 18.50 12.70 2 7 11 29.30 14.40 -7 2 11 8.90 12.90 3 7 11 26.60 14.90 -3 -7 11 17.70 14.70 -7 3 11 16.60 11.50 -7 3 11 37.90 14.70 4 7 11 14.30 15.50 -7 4 11 23.90 12.80 -7 4 11 10.80 11.00 -4 -7 11 23.20 14.20 5 7 11 42.90 20.80 -7 5 11 61.69 15.90 -5 -7 11 25.10 16.60 -7 5 11 73.49 15.50 8 3 11 1026.90 66.69 -8 -3 11 897.01 76.69 -8 -2 11 81.09 21.80 8 2 11 91.29 15.10 -8 -1 11 64.19 19.50 8 1 11 36.50 12.00 -8 -1 11 39.20 17.40 -1 8 11 40.50 21.10 -8 0 11 26.20 14.40 8 0 11 17.00 11.00 0 -8 11 48.10 15.30 -8 0 11 38.10 16.00 0 8 11 41.90 16.00 -8 1 11 23.90 13.30 1 8 11 50.79 16.40 8 -1 11 41.10 14.50 -8 1 11 11.00 13.30 -1 -8 11 78.09 18.20 2 8 11 81.79 20.60 -2 -8 11 78.59 19.30 -8 2 11 95.89 20.10 -8 2 11 102.19 19.80 8 -2 11 68.29 18.10 -3 -8 11 1075.29 78.79 -8 3 11 946.21 75.29 3 8 11 1129.29 83.09 -8 3 11 978.30 75.79 0 0 12 2082.19 132.99 0 0 12 1949.60 132.69 0 -1 12 -0.50 8.70 1 0 12 11.00 10.30 1 0 12 -6.30 8.40 -1 0 12 16.10 12.20 -1 0 12 8.30 10.70 0 -1 12 1.70 9.10 0 1 12 6.50 10.00 0 1 12 1.80 10.30 -1 1 12 409.96 36.40 1 -1 12 375.16 34.80 -1 -1 12 385.66 35.80 1 1 12 341.07 34.10 1 1 12 427.76 36.00 -1 -1 12 428.36 37.50 1 -1 12 354.96 34.50 -2 -1 12 591.34 48.00 2 1 12 539.25 45.40 1 -2 12 556.24 46.20 -1 2 12 543.45 46.30 1 -2 12 525.35 45.80 2 1 12 623.54 45.40 -2 -1 12 617.44 49.30 -1 2 12 576.84 47.10 0 -2 12 253.97 30.10 0 -2 12 274.97 28.90 2 0 12 295.17 28.20 0 2 12 294.47 28.70 2 0 12 267.97 27.80 -2 0 12 304.87 33.10 -2 0 12 276.57 31.40 0 2 12 260.17 30.00 1 2 12 625.04 44.90 -1 -2 12 482.55 44.10 2 -1 12 555.14 44.80 2 -1 12 563.94 44.60 -2 1 12 511.25 45.70 -1 -2 12 507.85 45.40 1 2 12 520.75 44.40 -2 1 12 591.94 46.70 2 2 12 1293.17 94.49 -2 2 12 1255.97 95.79 -2 2 12 1323.67 95.69 -2 -2 12 1647.64 98.69 2 -2 12 1326.67 95.29 2 2 12 1538.45 94.49 -2 -2 12 1408.76 97.99 3 2 12 19.10 10.20 -2 3 12 27.50 12.30 -3 -2 12 -4.90 10.30 -2 3 12 31.00 12.60 -3 -2 12 19.20 12.50 2 -3 12 19.00 10.70 3 1 12 153.68 20.40 -1 3 12 145.29 21.30 -3 -1 12 167.48 24.70 -3 -1 12 159.38 23.80 1 -3 12 144.29 21.90 -1 3 12 105.89 19.50 3 1 12 165.18 21.20 1 -3 12 139.49 21.70 0 3 12 22.30 11.60 0 -3 12 24.70 11.60 -3 0 12 24.40 13.90 3 0 12 26.20 11.10 -3 0 12 13.20 11.90 0 -3 12 42.40 14.40 -3 1 12 120.19 22.50 -1 -3 12 170.18 24.60 1 3 12 146.89 20.90 -1 -3 12 175.38 23.80 -3 1 12 150.98 24.00 3 -1 12 160.58 22.20 -2 -3 12 24.30 12.00 3 -2 12 22.40 11.10 -2 -3 12 27.20 13.70 2 3 12 28.60 11.80 -3 2 12 10.70 11.90 -3 2 12 -0.90 10.70 3 3 12 878.01 61.69 3 -3 12 769.42 62.49 -3 -3 12 877.41 65.89 -3 3 12 772.32 63.39 -3 3 12 821.22 63.19 -3 -3 12 984.50 66.29 4 3 12 161.98 20.60 -3 4 12 135.09 21.50 3 -4 12 159.48 24.10 -4 -3 12 176.78 26.60 -3 4 12 176.68 26.10 -4 -3 12 178.68 27.80 -2 4 12 43.70 12.90 -4 -2 12 39.90 16.50 4 2 12 33.20 11.40 2 -4 12 25.60 12.00 -4 -2 12 33.30 14.80 4 1 12 129.69 19.20 1 -4 12 187.68 24.90 -1 4 12 122.49 19.50 -4 -1 12 158.48 25.10 1 -4 12 160.78 24.60 -4 -1 12 174.18 27.00 0 -4 12 -1.40 8.70 0 -4 12 -7.80 8.90 -4 0 12 17.90 14.40 0 4 12 20.50 10.60 4 0 12 31.90 11.90 -4 0 12 15.90 13.50 -4 1 12 144.29 23.80 -1 -4 12 153.48 22.10 -4 1 12 124.29 22.60 -1 -4 12 181.08 24.30 4 -1 12 130.49 20.50 1 4 12 132.09 19.20 -4 2 12 48.80 15.00 4 -2 12 41.70 13.40 -4 2 12 36.70 14.90 -2 -4 12 47.20 13.70 -2 -4 12 18.00 12.80 2 4 12 30.00 10.50 -3 -4 12 144.39 23.90 4 -3 12 164.78 23.30 3 4 12 139.69 18.50 -4 3 12 175.08 24.50 -4 3 12 189.48 25.00 4 4 12 74.09 13.20 -4 -4 12 92.89 21.80 -4 4 12 75.39 16.70 4 -4 12 100.79 19.40 -4 4 12 66.99 15.90 4 -5 12 341.47 37.70 -5 -4 12 362.96 40.60 -4 5 12 261.47 29.10 5 4 12 305.57 26.30 -5 -3 12 393.46 44.10 -5 -3 12 325.67 39.40 5 3 12 330.87 29.20 3 -5 12 336.37 33.70 -3 5 12 247.88 28.50 -5 -2 12 146.49 25.80 5 2 12 149.99 19.30 -5 -2 12 164.38 27.30 2 -5 12 158.88 23.70 -2 5 12 102.59 17.10 -5 -1 12 274.57 34.90 -5 -1 12 240.28 32.60 5 1 12 255.07 26.80 1 -5 12 252.37 29.70 -1 5 12 244.18 24.80 0 -5 12 -1.80 11.10 5 0 12 14.60 10.50 0 5 12 24.00 9.20 -5 0 12 9.90 12.60 -5 0 12 9.90 13.00 5 -1 12 291.87 28.30 -5 1 12 219.58 30.10 1 5 12 190.28 21.60 -5 1 12 250.07 32.00 -1 -5 12 221.78 28.30 -5 2 12 104.89 21.60 5 -2 12 141.29 21.10 -2 -5 12 152.28 23.30 -5 2 12 116.09 22.50 2 5 12 108.29 14.30 -5 3 12 298.07 33.90 5 -3 12 300.17 34.70 -5 3 12 306.17 34.90 3 5 12 289.27 24.00 -3 -5 12 365.66 35.10 -5 4 12 330.77 31.70 5 -4 12 356.06 34.10 4 5 12 257.47 20.80 -5 4 12 279.57 32.10 -4 -5 12 275.77 34.80 -5 5 12 1274.97 90.89 -5 -5 12 1397.26 97.79 5 -5 12 1336.67 96.19 6 4 12 198.18 19.30 -6 -4 12 285.77 36.30 -4 6 12 205.28 23.00 -6 -3 12 272.87 36.30 6 3 12 273.57 25.10 -3 6 12 209.98 22.70 -2 6 12 137.09 16.70 -6 -2 12 158.18 28.20 6 2 12 148.49 19.50 -6 -2 12 229.48 31.40 -6 -1 12 153.28 26.70 -6 -1 12 197.88 29.50 -1 6 12 192.18 18.10 6 1 12 177.18 23.00 0 -6 12 546.45 45.60 -6 0 12 562.34 49.20 6 0 12 569.84 43.80 -6 0 12 541.45 47.90 0 6 12 448.96 35.10 -6 1 12 203.78 29.20 6 -1 12 205.48 25.40 1 6 12 181.08 14.40 -6 1 12 155.38 26.90 -1 -6 12 174.58 25.30 6 -2 12 180.98 25.20 -2 -6 12 154.28 25.10 -6 2 12 173.18 25.90 -6 2 12 147.99 25.20 -3 -6 12 241.98 32.10 -6 3 12 279.97 32.00 6 -3 12 226.78 30.40 -6 3 12 258.27 31.50 6 -4 12 151.88 25.40 -6 4 12 206.88 27.40 -4 -6 12 239.78 31.70 -6 4 12 189.98 26.00 -7 -2 12 111.59 25.20 -2 7 12 133.19 11.80 7 2 12 162.78 19.70 -7 -2 12 118.39 24.80 -7 -1 12 25.50 16.20 7 1 12 59.39 13.50 -7 -1 12 58.19 20.30 0 -7 12 23.00 13.70 -7 0 12 27.20 16.50 -7 0 12 11.40 13.30 7 0 12 12.70 11.00 7 -1 12 81.39 17.20 -7 1 12 61.69 19.00 -1 -7 12 77.79 19.70 -7 1 12 67.99 19.40 -2 -7 12 147.99 23.40 -7 2 12 138.49 24.90 -7 2 12 124.39 23.00 7 -2 12 156.58 23.50 0 0 13 1.40 9.90 0 0 13 4.60 10.70 0 -1 13 6.50 11.30 -1 0 13 22.70 12.40 0 1 13 2.10 10.60 -1 0 13 23.00 12.50 1 0 13 0.90 9.90 0 -1 13 -2.40 8.90 1 0 13 -7.60 8.60 0 1 13 15.80 11.30 1 1 13 716.83 55.09 -1 1 13 735.63 56.99 1 -1 13 713.83 55.49 -1 -1 13 740.23 56.59 -1 1 13 729.03 56.79 1 1 13 740.53 56.19 -1 -1 13 745.63 57.09 1 -1 13 637.94 54.19 2 1 13 53.99 14.10 1 -2 13 52.69 14.40 -1 2 13 61.69 16.30 -2 -1 13 81.99 19.30 -1 2 13 59.99 16.10 -2 -1 13 70.19 17.60 1 -2 13 75.79 17.00 2 1 13 63.39 14.90 0 -2 13 43.00 13.50 0 -2 13 24.20 12.50 0 2 13 18.30 12.10 2 0 13 12.60 10.50 0 2 13 56.39 14.70 -2 0 13 24.70 13.40 -2 0 13 6.90 12.70 2 0 13 20.40 11.30 -1 -2 13 47.00 16.20 2 -1 13 95.29 17.30 -2 1 13 96.39 19.10 -1 -2 13 65.09 16.10 1 2 13 53.89 14.90 -2 1 13 82.79 18.80 2 -1 13 78.39 16.70 2 2 13 87.59 17.10 2 -2 13 85.19 16.50 -2 -2 13 62.89 16.80 -2 2 13 75.39 17.60 2 -2 13 75.19 17.60 -2 2 13 76.89 18.00 -2 -2 13 97.79 19.00 -3 -2 13 36.30 16.30 2 -3 13 14.90 12.60 -2 3 13 9.30 19.80 2 -3 13 13.90 10.90 3 2 13 8.40 9.80 -3 -2 13 1.20 10.70 -2 3 13 22.40 12.50 3 1 13 5.60 9.20 3 1 13 10.40 10.30 -3 -1 13 0.50 11.90 1 -3 13 4.30 10.20 -3 -1 13 -8.40 12.20 1 -3 13 11.10 11.30 -1 3 13 -11.20 10.00 3 0 13 640.74 50.09 -3 0 13 652.43 54.29 0 3 13 622.84 50.89 3 0 13 652.13 51.09 0 -3 13 674.93 52.19 0 -3 13 621.64 52.19 -3 0 13 661.33 54.49 -3 1 13 2.40 11.90 -3 1 13 4.30 11.20 3 -1 13 14.50 11.70 1 3 13 -2.60 8.60 -1 -3 13 0.20 10.20 -1 -3 13 19.10 12.80 3 -1 13 17.30 10.50 -2 -3 13 11.80 11.30 2 3 13 16.50 10.70 3 -2 13 14.10 10.80 -3 2 13 19.30 13.30 -3 2 13 21.30 13.50 -2 -3 13 -8.60 11.60 -3 3 13 -0.50 11.80 -3 -3 13 7.60 11.80 -3 3 13 9.20 12.20 -3 -3 13 5.50 13.50 3 3 13 0.30 9.30 3 -3 13 -2.70 9.40 4 3 13 18.70 10.20 -4 -3 13 23.70 16.10 -3 4 13 16.90 11.60 3 -4 13 54.89 15.30 -4 -3 13 44.80 16.20 -4 -2 13 95.49 20.40 4 2 13 72.79 14.80 -4 -2 13 97.19 21.40 2 -4 13 57.99 15.30 -2 4 13 47.50 14.10 -1 4 13 124.59 19.80 -4 -1 13 103.19 21.40 1 -4 13 140.29 21.70 -4 -1 13 108.19 21.70 4 1 13 138.79 19.90 1 -4 13 90.79 18.50 0 -4 13 4.60 11.70 0 4 13 -3.30 9.50 -4 0 13 3.70 13.30 0 -4 13 18.60 11.20 -4 0 13 8.60 13.10 4 0 13 1.10 9.30 -1 -4 13 120.39 20.50 -4 1 13 115.79 22.80 1 4 13 119.99 18.00 -1 -4 13 137.49 22.10 4 -1 13 108.69 19.30 -4 1 13 149.79 23.70 -4 2 13 95.79 20.40 4 -2 13 61.69 16.00 -2 -4 13 61.19 17.90 -4 2 13 64.99 18.60 2 4 13 84.09 15.00 3 4 13 18.80 10.00 -4 3 13 24.00 14.60 4 -3 13 34.20 13.40 -3 -4 13 48.40 16.60 -4 3 13 29.00 13.90 4 -4 13 1255.47 93.19 -4 -4 13 1389.76 96.79 2 -5 13 3.40 12.20 -5 -2 13 11.80 15.30 -5 -2 13 33.30 15.50 -2 5 13 19.30 10.10 5 2 13 33.00 11.60 -5 -1 13 46.40 18.30 1 -5 13 37.60 14.60 -5 -1 13 39.40 16.10 -1 5 13 35.00 11.30 5 1 13 36.60 12.40 -5 0 13 27.50 14.70 0 -5 13 40.30 14.40 0 5 13 29.00 10.40 5 0 13 52.39 14.30 -5 0 13 47.50 16.60 -5 1 13 26.30 16.30 -5 1 13 53.99 17.20 -1 -5 13 46.30 15.10 1 5 13 31.50 9.90 5 -1 13 52.69 14.60 -5 2 13 27.90 15.50 -5 2 13 41.60 16.50 5 -2 13 30.40 12.50 2 5 13 43.30 9.80 -2 -5 13 25.00 14.50 0 0 14 16.90 11.50 0 0 14 19.00 12.00 -1 0 14 20.30 13.50 0 1 14 -11.10 9.70 0 -1 14 4.90 10.40 -1 0 14 -0.80 9.90 0 1 14 16.40 11.90 1 0 14 3.20 10.60 1 0 14 5.60 10.40 0 -1 14 10.00 11.60 1 1 14 13.60 11.20 -1 1 14 11.20 12.60 -1 -1 14 4.00 10.60 1 -1 14 2.60 10.00 1 -1 14 14.50 11.30 -1 1 14 -6.30 11.30 -1 -1 14 8.40 11.70 1 1 14 2.80 10.70 2 1 14 61.49 15.10 1 -2 14 39.10 13.90 1 -2 14 43.70 14.80 -2 -1 14 43.00 15.40 -2 -1 14 46.30 15.10 -1 2 14 61.79 16.40 0 2 14 46.90 14.90 2 0 14 27.50 12.90 2 0 14 37.60 13.30 0 -2 14 33.40 13.00 -2 0 14 25.20 14.50 -2 0 14 4.40 12.20 0 -2 14 40.80 14.90 -2 1 14 38.50 16.00 -2 1 14 43.20 16.20 -1 -2 14 60.09 17.20 -1 -2 14 87.79 18.20 1 2 14 55.99 15.60 2 -1 14 87.59 17.30 2 -1 14 86.39 17.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 25061 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'y, x, -z' '-y, -x, -z' '-x, -y, -z' 'x, y, -z' 'y-1/2, -x-1/2, -z-1/2' '-y-1/2, x-1/2, -z-1/2' 'x-1/2, -y-1/2, z-1/2' '-x-1/2, y-1/2, z-1/2' '-y, -x, z' 'y, x, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy Ir1 Ir 0.31234(7) 0.68766(7) 0.26020(10) 0.0039(3) Uani 1 2 d S T P In2 In 0.5000 0.5000 0.1654(3) 0.0091(6) Uani 1 4 d S T P In1 In 0.4039(2) 0.5961(2) 0.5000 0.0083(6) Uani 1 4 d S T P In3 In 0.05221(14) 0.70110(15) 0.19528(16) 0.0109(4) Uani 1 1 d . . . In4 In 0.3161(2) 0.6839(2) 0.0000 0.0151(7) Uani 1 4 d S T P S1 S 0.0000 0.5000 0.0000 0.051(6) Uani 1 4 d S T P In5 In 0.1779(4) 0.7796(4) 0.5000 0.0101(11) Uani 0.5 2 d S T P loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ir1 0.0041(3) 0.0041(3) 0.0036(5) 0.0005(2) -0.0005(2) -0.0001(3) In2 0.0097(8) 0.0097(8) 0.0079(12) 0.000 0.000 0.0034(10) In1 0.0104(8) 0.0104(8) 0.0040(12) 0.000 0.000 0.0050(10) In3 0.0038(6) 0.0108(7) 0.0183(8) 0.0025(6) -0.0005(5) 0.0025(5) In4 0.0207(10) 0.0207(10) 0.0039(12) 0.000 0.000 0.0078(13) S1 0.13(2) 0.017(7) 0.008(6) 0.000 0.000 -0.007(9) In5 0.014(2) 0.012(2) 0.0044(14) 0.000 0.000 0.0081(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 In2 Ir1 In5 142.82(10) . 15_665 In2 Ir1 In5 142.82(10) . . In1 Ir1 In2 82.16(8) . . In1 Ir1 In5 61.23(9) . . In1 Ir1 In5 61.23(9) . 15_665 In3 Ir1 In2 74.90(4) 6_565 . In3 Ir1 In2 74.90(4) 11_566 . In3 Ir1 In2 126.28(6) 15_665 . In3 Ir1 In2 126.28(6) . . In3 Ir1 In1 123.67(6) 15_665 . In3 Ir1 In1 72.05(4) 11_566 . In3 Ir1 In1 123.67(6) . . In3 Ir1 In1 72.05(4) 6_565 . In3 Ir1 In3 71.65(7) 6_565 15_665 In3 Ir1 In3 152.42(4) 6_565 . In3 Ir1 In3 71.65(7) 11_566 . In3 Ir1 In3 152.42(4) 11_566 15_665 In3 Ir1 In3 135.46(8) 6_565 11_566 In3 Ir1 In3 80.93(7) . 15_665 In3 Ir1 In5 87.07(9) 6_565 15_665 In3 Ir1 In5 83.10(9) 15_665 . In3 Ir1 In5 75.34(8) . . In3 Ir1 In5 97.95(9) 6_565 . In3 Ir1 In5 97.95(9) 11_566 15_665 In3 Ir1 In5 87.07(9) 11_566 . In3 Ir1 In5 83.10(9) . 15_665 In3 Ir1 In5 75.34(8) 15_665 15_665 In4 Ir1 In2 68.81(10) . . In4 Ir1 In1 150.96(10) . . In4 Ir1 In3 99.35(5) . 6_565 In4 Ir1 In3 76.59(7) . 15_665 In4 Ir1 In3 99.35(5) . 11_566 In4 Ir1 In3 76.59(7) . . In4 Ir1 In5 147.50(11) . . In4 Ir1 In5 147.50(11) . 15_665 In5 Ir1 In5 11.75(16) 15_665 . Ir1 In2 Ir1 139.93(13) . 2_665 Ir1 In2 In3 110.10(7) 2_665 6_565 Ir1 In2 In3 50.62(3) 2_665 5_545 Ir1 In2 In3 110.10(7) 2_665 11_566 Ir1 In2 In3 110.10(7) . 12_766 Ir1 In2 In3 50.62(3) . 11_566 Ir1 In2 In3 50.62(3) 2_665 12_766 Ir1 In2 In3 110.10(7) . 5_545 Ir1 In2 In3 50.62(3) . 6_565 Ir1 In2 In4 53.03(4) . . Ir1 In2 In4 53.03(4) 2_665 9_665 Ir1 In2 In4 167.04(11) . 9_665 Ir1 In2 In4 167.04(11) 2_665 . Ir1 In2 In5 95.14(7) . 13_675 Ir1 In2 In5 95.14(7) 2_665 5_545 Ir1 In2 In5 105.14(7) 2_665 11_566 Ir1 In2 In5 105.14(7) 2_665 13_675 Ir1 In2 In5 105.14(7) . 3_654 Ir1 In2 In5 105.14(7) . 5_545 Ir1 In2 In5 95.14(7) . 11_566 Ir1 In2 In5 95.14(7) 2_665 3_654 In3 In2 In3 95.61(7) 12_766 5_545 In3 In2 In3 129.77(11) 6_565 5_545 In3 In2 In3 129.77(11) 12_766 11_566 In3 In2 In3 95.61(7) 6_565 11_566 In3 In2 In3 62.74(6) 6_565 12_766 In3 In2 In3 62.74(6) 5_545 11_566 In4 In2 In3 131.89(3) 9_665 6_565 In4 In2 In3 78.14(4) 9_665 5_545 In4 In2 In3 78.14(4) . 6_565 In4 In2 In3 131.89(3) 9_665 11_566 In4 In2 In3 78.14(4) . 11_566 In4 In2 In3 131.89(3) . 5_545 In4 In2 In3 131.89(3) . 12_766 In4 In2 In3 78.14(4) 9_665 12_766 In4 In2 In4 114.01(12) . 9_665 In4 In2 In5 78.33(8) . 3_654 In4 In2 In5 78.33(8) 9_665 11_566 In4 In2 In5 78.33(8) . 5_545 In4 In2 In5 69.18(8) 9_665 3_654 In4 In2 In5 69.18(8) . 13_675 In4 In2 In5 69.18(8) 9_665 5_545 In4 In2 In5 69.18(8) . 11_566 In4 In2 In5 78.33(8) 9_665 13_675 In5 In2 In3 68.41(6) 13_675 12_766 In5 In2 In3 143.38(8) 11_566 6_565 In5 In2 In3 68.41(6) 11_566 5_545 In5 In2 In3 153.85(8) 5_545 6_565 In5 In2 In3 68.41(6) 5_545 11_566 In5 In2 In3 153.85(8) 11_566 12_766 In5 In2 In3 143.38(8) 5_545 12_766 In5 In2 In3 68.41(6) 3_654 6_565 In5 In2 In3 62.42(5) 11_566 11_566 In5 In2 In3 62.42(5) 13_675 6_565 In5 In2 In3 153.85(8) 3_654 11_566 In5 In2 In3 143.38(8) 13_675 11_566 In5 In2 In3 62.42(5) 3_654 12_766 In5 In2 In3 153.85(8) 13_675 5_545 In5 In2 In3 143.38(8) 3_654 5_545 In5 In2 In3 62.42(5) 5_545 5_545 In5 In2 In5 118.41(12) 5_545 13_675 In5 In2 In5 117.33(12) 11_566 13_675 In5 In2 In5 118.41(12) 11_566 3_654 In5 In2 In5 10.48(14) 3_654 13_675 In5 In2 In5 10.48(14) 11_566 5_545 In5 In2 In5 117.33(12) 5_545 3_654 Ir1 In1 Ir1 124.24(12) 10_556 . Ir1 In1 In3 119.55(6) . 13_676 Ir1 In1 In3 119.55(7) . 4_455 Ir1 In1 In3 119.55(7) 10_556 11_566 Ir1 In1 In3 52.73(3) 10_556 4_455 Ir1 In1 In3 52.73(3) . 6_565 Ir1 In1 In3 119.55(7) 10_556 6_565 Ir1 In1 In3 52.73(3) 10_556 13_676 Ir1 In1 In3 52.73(3) . 11_566 Ir1 In1 In5 62.28(6) . . Ir1 In1 In5 62.28(6) 10_556 . Ir1 In1 In5 62.28(6) 10_556 15_665 Ir1 In1 In5 62.28(6) . 15_665 In1 In1 Ir1 117.88(6) 9_666 10_556 In1 In1 Ir1 117.88(6) 9_666 . In1 In1 In3 96.90(6) 9_666 13_676 In1 In1 In3 96.90(6) 9_666 6_565 In1 In1 In3 96.90(6) 9_666 4_455 In1 In1 In3 96.90(6) 9_666 11_566 In1 In1 In5 174.06(8) 9_666 . In1 In1 In5 174.06(8) 9_666 15_665 In3 In1 In3 76.86(6) 13_676 6_565 In3 In1 In3 101.45(6) 11_566 6_565 In3 In1 In3 166.20(12) 11_566 13_676 In3 In1 In3 166.20(12) 4_455 6_565 In3 In1 In3 76.86(6) 11_566 4_455 In3 In1 In3 101.45(6) 13_676 4_455 In5 In1 In3 87.74(9) 15_665 11_566 In5 In1 In3 78.49(8) . 4_455 In5 In1 In3 78.49(8) . 11_566 In5 In1 In3 78.49(8) 15_665 13_676 In5 In1 In3 87.74(9) . 13_676 In5 In1 In3 87.74(9) . 6_565 In5 In1 In3 87.74(9) 15_665 4_455 In5 In1 In3 78.49(8) 15_665 6_565 In5 In1 In5 11.87(16) 15_665 . Ir1 In3 Ir1 147.60(7) 12_666 . Ir1 In3 In2 95.21(5) . 11_576 Ir1 In3 In2 54.48(4) 12_666 11_576 Ir1 In3 In1 129.23(8) . 3_554 Ir1 In3 In1 55.22(4) 12_666 3_554 Ir1 In3 In3 131.96(7) . 12_666 Ir1 In3 In3 54.10(5) . 11_566 Ir1 In3 In3 54.25(6) 12_666 12_666 Ir1 In3 In3 134.22(7) 12_666 11_566 Ir1 In3 In4 146.72(8) 12_666 . Ir1 In3 In4 51.28(4) . . Ir1 In3 S1 104.17(5) 12_666 . Ir1 In3 S1 108.13(5) . . In1 In3 In2 68.14(6) 3_554 11_576 In1 In3 In4 91.57(7) 3_554 . In3 In3 In2 98.40(7) 12_666 11_576 In3 In3 In2 129.92(9) 11_566 11_576 In3 In3 In1 98.49(8) 12_666 3_554 In3 In3 In1 161.71(9) 11_566 3_554 In3 In3 In3 82.75(4) 11_566 12_666 In3 In3 In4 146.24(7) 12_666 . In3 In3 In4 78.14(7) 11_566 . In4 In3 In2 115.22(6) . 11_576 S1 In3 In2 152.69(6) . 11_576 S1 In3 In1 85.84(5) . 3_554 S1 In3 In3 76.65(4) . 11_566 S1 In3 In3 76.65(4) . 12_666 S1 In3 In4 72.03(4) . . Ir1 In4 Ir1 177.68(16) . 10 Ir1 In4 In2 58.16(7) 10 9_665 Ir1 In4 In2 58.16(7) . . Ir1 In4 In2 124.15(12) . 9_665 Ir1 In4 In2 124.15(12) 10 . Ir1 In4 In3 52.13(4) . . Ir1 In4 In3 126.13(9) . 10 Ir1 In4 In3 126.13(9) . 8_665 Ir1 In4 In3 126.13(9) 10 . Ir1 In4 In3 52.13(4) 10 10 Ir1 In4 In3 52.13(4) . 15_665 Ir1 In4 In3 52.13(4) 10 8_665 Ir1 In4 In3 126.13(9) 10 15_665 In2 In4 In2 65.99(12) 9_665 . In2 In4 In3 100.12(5) . . In2 In4 In3 100.12(5) 9_665 8_665 In2 In4 In3 146.23(6) 9_665 15_665 In2 In4 In3 146.23(6) . 8_665 In2 In4 In3 146.23(6) 9_665 . In2 In4 In3 146.23(6) . 10 In2 In4 In3 100.12(5) . 15_665 In2 In4 In3 100.12(5) 9_665 10 In3 In4 In3 63.56(7) . 15_665 In3 In4 In3 74.01(8) 15_665 8_665 In3 In4 In3 106.22(11) . 8_665 In3 In4 In3 74.01(8) . 10 In3 In4 In3 106.22(11) 15_665 10 In3 In4 In3 63.56(7) 10 8_665 In3 S1 In3 180.0 . 9_565 In3 S1 In3 87.63(6) 9_565 2_565 In3 S1 In3 92.37(6) . 2_565 In3 S1 In3 87.63(6) . 10 In3 S1 In3 92.37(6) 9_565 10 In3 S1 In3 180.00(4) 10 2_565 Ir1 In5 Ir1 112.72(14) 10_556 . Ir1 In5 In2 91.69(6) 10_556 3 Ir1 In5 In2 151.87(12) . 3 Ir1 In5 In2 151.87(12) 10_556 11_576 Ir1 In5 In2 91.69(6) . 11_576 In2 In5 In2 61.59(12) 3 11_576 In1 In5 Ir1 56.49(7) . 10_556 In1 In5 Ir1 56.49(7) . . In1 In5 In2 147.15(7) . 11_576 In1 In5 In2 147.15(7) . 3 In5 In5 Ir1 84.12(8) 15_665 . In5 In5 Ir1 84.12(8) 15_665 10_556 In5 In5 In2 84.77(7) 15_665 3 In5 In5 In2 84.77(7) 15_665 11_576 In5 In5 In1 84.06(8) 15_665 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ir1 In2 2.7949(15) . Ir1 In1 2.7397(17) . Ir1 In3 2.6543(15) 6_565 Ir1 In3 2.6543(15) 11_566 Ir1 In3 2.6592(17) . Ir1 In3 2.6592(17) 15_665 Ir1 In4 2.6283(11) . Ir1 In5 2.909(2) . Ir1 In5 2.909(2) 15_665 In2 Ir1 2.7949(15) 2_665 In2 In3 3.315(2) 12_766 In2 In3 3.315(2) 6_565 In2 In3 3.315(2) 11_566 In2 In3 3.315(2) 5_545 In2 In4 3.067(3) 9_665 In2 In4 3.067(3) . In2 In5 3.262(4) 11_566 In2 In5 3.262(4) 3_654 In2 In5 3.262(4) 13_675 In2 In5 3.262(4) 5_545 In1 Ir1 2.7397(17) 10_556 In1 In1 2.689(6) 9_666 In1 In3 3.1730(16) 13_676 In1 In3 3.1730(16) 4_455 In1 In3 3.1730(16) 6_565 In1 In3 3.1730(16) 11_566 In1 In5 2.880(5) 15_665 In1 In5 2.880(5) . In3 Ir1 2.6543(15) 12_666 In3 In2 3.315(2) 11_576 In3 In1 3.1730(16) 3_554 In3 In3 3.110(2) 11_566 In3 In3 3.110(2) 12_666 In3 In4 3.277(3) . In3 S1 2.8487(16) . In4 Ir1 2.6283(11) 10 In4 In2 3.067(3) 9_665 In4 In3 3.277(3) 10 In4 In3 3.277(3) 8_665 In4 In3 3.277(3) 15_665 S1 In3 2.8487(16) 9_565 S1 In3 2.8487(16) 10 S1 In3 2.8487(16) 2_565 In5 Ir1 2.909(2) 10_556 In5 In2 3.262(4) 3 In5 In2 3.262(4) 11_576 In5 In5 0.596(8) 15_665