data_2105932 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1052 _cell_length_b 11.4442 _cell_length_c 12.2072 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.7018 _[local]_cod_data_source_file xk5015cmpd_6_55.8_kbarsup61.hkl _[local]_cod_data_source_block cmpd_6_55.8_kbar _shelx_title ' S3PTI6 in P2(1)2(1)2(1) P = 55.8 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.42 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 2 0 0 20109.19 17036.72 687.90 o 4 0 0 19493.26 22027.83 780.93 o 6 0 0 577.78 547.07 93.12 o 8 0 0 13.38 6.95 68.80 o 4 1 0 36124.32 36303.77 825.87 o 5 1 0 261.28 272.84 39.22 o 6 1 0 7316.22 7361.05 287.48 o 8 1 0 1649.77 1573.69 200.13 o 0 2 0 117.88 119.27 33.66 o 4 2 0 6559.64 4580.13 195.48 o 5 2 0 13370.09 14397.47 442.79 o 6 2 0 2365.58 2033.53 145.31 o 8 2 0 58.16 105.41 48.63 o 9 2 0 681.36 591.79 230.43 o 1 3 0 39268.32 58323.87 5010.42 o 2 3 0 17626.03 24474.47 865.00 o 3 3 0 21399.60 22829.25 572.62 o 5 3 0 650.78 592.44 69.12 o 8 3 0 5551.57 6392.69 463.28 o 9 3 0 335.69 317.56 119.55 o 0 4 0 26869.86 37030.86 3358.31 o 1 4 0 20767.65 17798.07 2186.92 o 3 4 0 19146.74 19451.36 621.44 o 4 4 0 38009.66 37668.65 1123.47 o 7 4 0 497.63 420.25 81.56 o 9 4 0 736.07 991.56 214.42 o 2 5 0 56694.54 58610.11 1858.12 o 3 5 0 7952.80 9921.93 397.62 o 4 5 0 53.63 32.06 19.68 o 5 5 0 2703.66 2305.97 177.94 o 6 5 0 62.21 24.55 31.98 o 7 5 0 4058.72 4358.18 294.85 o 8 5 0 1066.53 1223.90 175.99 o 1 6 0 8259.98 5036.60 938.93 o 2 6 0 13515.78 11418.98 483.72 o 3 6 0 3790.09 4743.26 273.79 o 7 6 0 522.37 437.37 83.31 o 8 6 0 51.76 36.24 67.61 o 9 6 0 1199.49 1207.89 338.81 o 2 7 0 14287.24 15009.51 583.07 o 3 7 0 5879.17 6534.94 351.56 o 4 7 0 4194.16 3930.81 242.94 o 5 7 0 1081.68 1215.19 124.00 o 6 7 0 935.25 1105.77 125.70 o 7 7 0 1455.45 1143.43 149.54 o 8 7 0 96.04 71.95 57.54 o 0 8 0 16652.07 12511.11 2555.82 o 1 8 0 54.05 24.98 17.29 o 2 8 0 298.51 308.63 67.22 o 3 8 0 3679.03 3724.00 232.89 o 6 8 0 8701.56 9838.04 497.32 o 7 8 0 3.74 11.45 40.05 o 8 8 0 428.07 490.26 122.16 o 1 9 0 3460.75 3160.21 287.63 o 2 9 0 8977.00 9441.42 415.28 o 4 9 0 272.84 201.51 47.02 o 5 9 0 470.94 560.03 88.77 o 6 9 0 2806.46 3016.82 235.72 o 2 10 0 285.82 407.45 386.01 o 3 10 0 15.77 41.22 28.88 o 4 10 0 215.81 211.14 53.47 o 5 10 0 3579.34 3803.34 271.60 o 6 10 0 130.42 137.32 85.59 o 7 10 0 336.25 412.67 112.66 o 1 11 0 127.63 85.34 64.09 o 3 11 0 2806.58 3763.15 343.00 o 4 11 0 295.75 395.02 89.65 o 6 11 0 264.97 161.18 60.34 o 7 11 0 914.00 359.89 202.02 o 2 12 0 2860.40 3193.66 1227.40 o 3 12 0 605.62 671.96 118.42 o 3 13 0 375.20 263.45 156.46 o 2 0 1 15621.91 20753.83 2599.77 o 4 0 1 8991.52 8942.56 341.32 o 5 0 1 16788.29 15874.68 578.35 o 6 0 1 9198.96 8806.80 321.04 o 7 0 1 1484.06 1347.37 253.15 o 8 0 1 3997.44 4127.33 424.77 o -8 1 1 2885.49 2765.90 274.02 o -6 1 1 2333.68 2632.90 151.51 o -5 1 1 14301.10 14546.84 569.61 o -4 1 1 27725.85 27921.04 803.42 o 1 1 1 40869.50 48958.25 4187.60 o 4 1 1 25760.66 28243.28 1046.08 o 5 1 1 15557.45 15865.71 532.88 o 6 1 1 2289.00 2502.68 147.01 o 8 1 1 2712.36 2501.74 231.23 o -8 2 1 96.30 67.69 30.49 o -6 2 1 652.44 678.66 85.40 o -5 2 1 4642.05 4308.98 249.65 o -4 2 1 22606.97 27213.63 1662.22 o -2 2 1 1069.34 818.69 197.17 o 2 2 1 1123.66 1496.80 138.37 o 4 2 1 21429.19 26909.44 1504.71 o 5 2 1 4665.18 4278.10 227.26 o 6 2 1 421.53 466.15 68.14 o 8 2 1 124.67 166.20 55.78 o 9 2 1 462.28 358.48 133.47 o -9 3 1 1136.56 817.70 281.59 o -8 3 1 850.03 722.19 118.07 o -7 3 1 3827.24 4021.73 345.73 o -5 3 1 10099.16 10872.99 620.28 o -3 3 1 32453.74 33988.38 1462.33 o -2 3 1 23688.37 27669.46 1135.78 o 0 3 1 16452.04 17954.04 784.42 o 2 3 1 24316.40 29283.46 1330.35 o 3 3 1 30885.92 31205.35 1721.98 o 5 3 1 9398.48 9311.78 431.59 o 7 3 1 4012.01 4232.08 649.01 o 8 3 1 769.71 763.83 122.06 o 9 3 1 1192.10 720.88 189.18 o -9 4 1 826.88 889.06 291.27 o -7 4 1 1776.11 1627.34 169.41 o -4 4 1 10512.30 9797.43 725.75 o -3 4 1 11079.68 7258.89 1116.11 o -1 4 1 29588.19 31395.81 1542.46 o 0 4 1 19643.59 14129.62 976.58 o 1 4 1 31490.35 31213.96 2350.55 o 3 4 1 11024.33 9397.42 437.91 o 4 4 1 10940.73 10290.75 775.38 o 7 4 1 1546.59 1483.89 156.87 o 9 4 1 816.74 712.96 184.48 o -8 5 1 1410.71 1454.75 189.30 o -7 5 1 205.48 116.11 43.08 o -6 5 1 2121.97 2258.35 186.27 o -5 5 1 10107.00 9758.00 463.63 o -4 5 1 13156.49 13784.96 897.94 o -2 5 1 89.04 195.96 73.34 o 2 5 1 312.89 452.74 81.68 o 4 5 1 12219.98 12077.34 537.06 o 5 5 1 8881.95 8425.46 416.08 o 6 5 1 2271.09 2471.91 194.99 o 7 5 1 273.68 250.04 58.04 o 8 5 1 1390.73 1400.73 187.80 o -9 6 1 344.24 399.98 190.00 o -8 6 1 311.97 455.70 114.19 o -7 6 1 2759.55 3107.48 219.60 o -3 6 1 17046.39 17997.12 927.67 o -2 6 1 2379.71 1962.30 352.57 o -1 6 1 5996.54 4046.85 583.12 o 0 6 1 8747.27 7735.81 301.01 o 1 6 1 5553.72 4955.83 240.81 o 2 6 1 2301.33 2378.37 261.35 o 3 6 1 17314.74 18821.48 800.38 o 7 6 1 3207.96 3446.30 251.37 o 8 6 1 284.80 221.09 101.28 o 9 6 1 250.86 106.52 104.08 o -8 7 1 587.80 604.16 134.63 o -7 7 1 1239.08 1394.59 165.54 o -6 7 1 2604.14 2638.41 220.62 o -5 7 1 2429.49 2441.27 196.28 o -4 7 1 2736.76 2786.15 210.13 o -3 7 1 562.17 659.84 97.21 o -2 7 1 19807.70 17512.72 832.26 o 2 7 1 19723.51 18397.12 599.77 o 3 7 1 754.67 818.51 105.84 o 4 7 1 2190.74 2112.59 177.26 o 5 7 1 2186.96 2043.55 186.74 o 6 7 1 2675.84 2578.94 198.56 o 7 7 1 1280.88 1306.10 180.56 o 8 7 1 447.52 445.55 144.44 o -8 8 1 727.45 604.16 243.73 o -7 8 1 71.97 87.06 56.36 o -6 8 1 855.17 821.98 105.76 o -3 8 1 3125.41 2843.89 211.50 o -2 8 1 10306.04 10551.13 755.43 o -1 8 1 879.00 715.21 107.11 o 0 8 1 70.74 65.33 23.25 o 1 8 1 1257.20 1345.20 130.88 o 2 8 1 10021.94 9840.38 893.48 o 3 8 1 3100.37 2874.00 213.75 o 6 8 1 941.30 915.34 112.50 o 7 8 1 77.70 165.82 70.21 o 8 8 1 735.13 221.93 305.56 o -6 9 1 1336.92 1456.95 144.83 o -5 9 1 1253.29 1424.55 157.68 o -4 9 1 1684.70 1646.78 172.44 o -2 9 1 5173.78 5416.00 372.83 o -1 9 1 17332.52 16099.82 752.93 o 1 9 1 16319.07 15452.89 1389.83 o 2 9 1 5104.07 5199.44 301.15 o 4 9 1 1803.68 1576.90 162.23 o 5 9 1 1132.50 1134.96 127.65 o 6 9 1 1304.54 1330.82 163.78 o -7 10 1 1594.70 1841.87 243.55 o -6 10 1 1236.82 1660.79 204.84 o -5 10 1 133.46 224.72 53.10 o -4 10 1 1277.95 1224.02 131.52 o -3 10 1 3338.67 3899.37 280.42 o -2 10 1 2137.06 1957.39 276.40 o 0 10 1 87.83 85.08 87.24 o 2 10 1 2190.20 1912.56 246.16 o 3 10 1 3310.23 3201.94 239.54 o 4 10 1 1561.98 1332.28 139.73 o 5 10 1 130.72 177.15 50.39 o 6 10 1 1241.70 1548.14 228.36 o 7 10 1 1523.00 1240.25 638.88 o -6 11 1 438.81 427.93 111.91 o -4 11 1 621.49 568.07 95.05 o -3 11 1 2956.00 3537.40 263.50 o -1 11 1 3213.77 2368.05 493.81 o 3 11 1 3029.72 3386.40 319.01 o 4 11 1 546.86 569.17 95.83 o 6 11 1 484.65 433.63 184.94 o 7 11 1 73.59 -78.83 92.98 o -3 12 1 184.02 146.28 54.16 o -2 12 1 1826.52 2496.16 713.89 o 2 12 1 1803.79 856.18 282.22 o 3 12 1 159.80 146.24 65.40 o -3 13 1 797.08 939.97 303.68 o 6 13 1 264.29 185.27 151.55 o -5 14 1 54.21 120.43 104.73 o 4 0 2 219.43 190.14 43.80 o 5 0 2 163.92 180.76 41.91 o 6 0 2 938.15 774.88 88.81 o 8 0 2 4.75 -17.46 33.72 o -8 1 2 306.12 254.26 110.44 o -6 1 2 3124.79 2763.55 186.68 o -5 1 2 17779.59 17405.21 687.61 o -4 1 2 14063.04 13667.81 809.67 o -2 1 2 11571.94 12575.90 1040.65 o 2 1 2 12512.31 11197.17 1320.80 o 4 1 2 15316.08 13998.04 583.71 o 5 1 2 15153.06 16037.74 748.65 o 6 1 2 2596.20 2519.74 160.98 o 8 1 2 244.36 308.84 94.92 o 9 1 2 684.93 660.04 250.27 o -8 2 2 3071.49 3011.34 286.43 o -6 2 2 6002.33 8536.53 1300.68 o -5 2 2 3416.77 3322.40 208.01 o -4 2 2 19171.70 24725.95 4113.75 o -3 2 2 12831.93 12865.63 675.21 o -2 2 2 60723.59 79438.55 14830.55 o 3 2 2 12821.39 11624.33 785.53 o 5 2 2 3338.38 3482.18 227.69 o 6 2 2 7120.17 7331.69 1130.31 o 8 2 2 2961.20 3079.15 336.02 o 9 2 2 383.90 87.88 273.98 o -9 3 2 501.52 465.08 210.98 o -8 3 2 1343.86 2243.51 483.00 o -7 3 2 306.32 355.92 80.06 o -3 3 2 5676.13 6794.33 506.40 o -2 3 2 14994.95 20157.70 1094.99 o -1 3 2 23522.80 32708.49 2193.45 o 2 3 2 14270.98 15179.29 1260.29 o 3 3 2 5793.47 6660.55 826.01 o 7 3 2 232.95 268.41 72.45 o 9 3 2 478.03 353.19 184.07 o -9 4 2 666.57 744.00 188.43 o -7 4 2 4850.03 6027.52 701.33 o -6 4 2 1076.45 1140.28 135.49 o -5 4 2 406.55 529.85 93.68 o -4 4 2 1048.16 829.75 91.80 o -3 4 2 31618.90 35024.64 1244.34 o -2 4 2 8656.15 7892.19 757.68 o -1 4 2 24203.64 26217.96 1476.06 o 0 4 2 19561.61 19187.48 1974.35 o 2 4 2 8488.58 8439.40 979.39 o 3 4 2 34038.17 31579.64 1688.10 o 4 4 2 1040.19 746.24 116.44 o 5 4 2 377.44 478.68 86.09 o 6 4 2 1039.06 1150.81 138.58 o 7 4 2 5360.45 6607.85 938.80 o 9 4 2 646.52 630.62 228.44 o -8 5 2 76.52 109.28 65.94 o -7 5 2 167.77 243.70 64.17 o -6 5 2 1638.85 2065.27 190.36 o -5 5 2 7751.83 7842.06 455.44 o -4 5 2 22475.82 21370.84 977.16 o -2 5 2 8785.44 7332.30 579.98 o -1 5 2 17193.64 20025.40 1174.11 o 1 5 2 17163.86 15516.73 1876.88 o 2 5 2 7871.08 7017.57 582.72 o 4 5 2 20301.18 18026.32 982.01 o 5 5 2 7363.49 7612.40 444.99 o 6 5 2 1824.47 2301.53 200.19 o 7 5 2 205.67 248.02 72.05 o 8 5 2 51.67 73.65 57.98 o -9 6 2 18.24 17.05 38.54 o -8 6 2 2166.14 3214.26 412.46 o -7 6 2 89.62 104.61 41.43 o -3 6 2 6842.77 6573.90 391.88 o -1 6 2 457.13 429.65 92.69 o 0 6 2 47137.92 38456.88 1767.19 o 1 6 2 630.90 252.33 142.96 o 3 6 2 6847.03 6457.09 425.98 o 7 6 2 80.64 43.04 35.11 o 8 6 2 1967.45 2303.04 348.72 o -8 7 2 188.44 213.64 96.42 o -6 7 2 2567.36 2931.82 251.31 o -5 7 2 3857.43 4023.34 280.19 o -4 7 2 5637.76 6092.69 402.05 o -2 7 2 7534.06 7185.26 477.73 o 2 7 2 7034.77 5420.65 440.57 o 4 7 2 5060.85 5093.97 354.87 o 5 7 2 3467.06 3470.30 276.50 o 6 7 2 3059.29 3247.03 269.88 o 8 7 2 171.51 116.19 70.44 o -7 8 2 1786.89 2185.65 268.69 o -6 8 2 147.31 189.91 57.86 o -3 8 2 11312.79 10868.09 748.27 o -1 8 2 7737.51 6473.98 445.63 o 0 8 2 59.76 56.92 24.38 o 1 8 2 6885.56 6678.96 443.11 o 3 8 2 11077.66 10139.59 548.26 o 6 8 2 130.45 153.32 57.17 o 7 8 2 1767.31 1885.51 311.48 o -6 9 2 710.34 978.56 219.25 o -5 9 2 3509.17 3833.57 332.76 o -4 9 2 2165.77 2119.54 215.26 o -2 9 2 306.48 265.65 88.25 o -1 9 2 3007.39 2692.09 260.78 o 0 9 2 7570.83 6688.29 559.24 o 1 9 2 3461.33 3213.19 277.22 o 2 9 2 264.29 233.30 81.12 o 4 9 2 2509.66 2342.18 219.12 o 5 9 2 3903.66 4197.18 316.43 o 6 9 2 646.18 482.48 216.31 o -7 10 2 74.98 16.40 91.02 o -6 10 2 652.42 561.85 130.54 o -5 10 2 40.95 14.59 24.69 o -4 10 2 1729.82 1975.02 204.98 o -3 10 2 1647.13 1830.11 225.35 o -2 10 2 9675.58 10945.96 804.65 o 2 10 2 8572.63 10893.91 1996.34 o 3 10 2 1651.80 1639.21 280.17 o 4 10 2 1788.09 1946.81 181.43 o 5 10 2 37.13 -3.71 20.52 o 6 10 2 618.93 459.66 220.89 o 7 10 2 69.26 154.67 82.42 o -6 11 2 844.82 1153.62 190.62 o 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376.61 o 8 1 3 376.48 240.62 106.90 o 9 1 3 578.17 281.92 179.36 o -8 2 3 900.42 1108.61 335.38 o -7 2 3 3124.57 3210.99 345.17 o -3 2 3 29940.13 29788.16 1743.52 o 3 2 3 32615.46 49801.92 5128.38 o 7 2 3 3048.00 3013.95 348.09 o 8 2 3 940.02 975.17 219.15 o 9 2 3 14.17 110.44 110.94 o -7 3 3 904.92 866.79 168.19 o -6 3 3 3414.58 4404.99 789.16 o -4 3 3 6017.74 6828.13 570.23 o -3 3 3 3043.75 4763.68 474.49 o 3 3 3 2512.03 5872.80 1233.46 o 4 3 3 5894.11 5130.15 510.61 o 6 3 3 3443.08 3570.76 669.45 o 7 3 3 1050.22 931.96 172.64 o 9 3 3 145.47 113.59 111.07 o -9 4 3 612.72 724.01 263.12 o -8 4 3 1095.66 1096.62 336.24 o -7 4 3 345.47 316.05 96.59 o -6 4 3 3014.74 3069.92 340.17 o -5 4 3 23819.44 24886.45 1569.05 o -4 4 3 2475.06 2538.34 305.88 o -3 4 3 1739.07 1159.89 339.11 o -2 4 3 7791.28 9010.66 854.69 o 3 4 3 1618.70 2614.74 777.32 o 4 4 3 2789.21 2154.82 345.09 o 5 4 3 23468.92 21094.41 1258.70 o 6 4 3 3334.90 3076.00 470.51 o 7 4 3 262.38 404.27 112.27 o 8 4 3 1010.85 1055.86 313.45 o 9 4 3 647.01 242.59 161.22 o -9 5 3 451.52 433.92 197.51 o -8 5 3 555.83 663.49 175.07 o -7 5 3 4095.29 4732.82 432.65 o -6 5 3 2852.83 2983.34 332.91 o -5 5 3 5999.32 6832.92 788.97 o -4 5 3 963.36 1077.73 231.73 o -2 5 3 17715.39 17648.13 1353.92 o -1 5 3 10202.69 11103.91 1390.96 o 2 5 3 18138.39 31797.29 3701.85 o 4 5 3 955.85 1433.86 271.52 o 5 5 3 5555.13 5083.14 557.63 o 6 5 3 2932.95 2493.74 354.14 o 7 5 3 4137.01 4623.76 425.38 o 8 5 3 534.27 281.85 116.96 o -9 6 3 487.98 1085.20 318.41 o -7 6 3 2359.92 2670.18 304.39 o -6 6 3 1299.70 1447.69 222.27 o -4 6 3 12205.78 12456.58 936.03 o -3 6 3 3647.09 3512.31 369.29 o -1 6 3 4648.24 4157.75 494.77 o 0 6 3 30601.33 29809.21 2857.90 o 3 6 3 4689.67 5526.30 2380.34 o 4 6 3 11688.93 9685.03 871.58 o 6 6 3 1555.41 1624.26 271.46 o 7 6 3 2603.79 2845.17 317.73 o -8 7 3 1521.21 2627.43 361.71 o -6 7 3 655.75 809.04 160.77 o -5 7 3 2293.07 2092.54 325.74 o -4 7 3 6271.50 6768.73 548.34 o -2 7 3 1492.79 1353.12 212.94 o -1 7 3 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