data_2105918 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.4286 _cell_length_b 12.2014 _cell_length_c 12.8879 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7086 _[local]_cod_data_source_file xk5015cmpd_5_7.9_kbarsup46.hkl _[local]_cod_data_source_block cmpd_5_7.9_kbar _shelx_title ' S3PDI1 in P2(1)2(1)2(1) I19 7.6 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.21 _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 32800.03 28762.18 953.15 o 4 0 0 308.27 364.26 141.83 o 6 0 0 638.74 1199.18 352.42 o 8 0 0 288.28 231.94 163.81 o 10 0 0 19.02 -118.87 569.85 o 1 1 0 245.36 311.45 65.75 o 2 1 0 31.22 143.10 46.91 o 3 1 0 921.04 1046.57 184.74 o 4 1 0 14602.18 15755.26 724.88 o 5 1 0 3937.21 4363.26 430.70 o 6 1 0 414.66 763.31 196.86 o 7 1 0 4532.42 4525.54 683.06 o 8 1 0 1968.89 1174.20 417.11 o 9 1 0 1462.68 960.64 383.93 o 10 1 0 0.18 88.75 297.43 o 2 2 0 38395.93 40133.23 1504.79 o 3 2 0 18671.21 19286.46 544.18 o 4 2 0 16505.60 15029.76 758.94 o 5 2 0 3478.68 4101.00 423.44 o 6 2 0 7523.36 7681.74 655.85 o 7 2 0 67.47 9.10 142.67 o 8 2 0 1355.88 758.66 433.23 o 9 2 0 132.42 91.57 280.60 o 10 2 0 72.63 3338.30 3336.07 o 2 3 0 41.27 -45.26 93.47 o 3 3 0 3637.56 4064.32 584.23 o 4 3 0 8923.72 9201.12 614.06 o 5 3 0 26.59 -2.06 79.35 o 6 3 0 212.86 131.49 171.89 o 7 3 0 1.48 160.31 400.06 o 8 3 0 6059.46 8207.15 1276.73 o 9 3 0 460.82 710.67 497.29 o 4 4 0 28154.93 28730.64 2116.56 o 5 4 0 3020.99 2546.96 487.02 o 6 4 0 884.32 211.96 388.96 o 7 4 0 77.41 -113.61 293.46 o 8 4 0 784.56 879.44 314.78 o 9 4 0 1055.08 1683.51 1083.77 o 1 0 1 21269.56 20338.89 519.83 o 2 0 1 675.51 609.55 94.11 o 3 0 1 17456.28 18719.85 726.47 o 4 0 1 5628.81 5610.47 431.37 o 5 0 1 1226.56 1473.06 248.36 o 6 0 1 6382.55 6962.73 586.51 o 7 0 1 1329.15 1410.90 290.95 o 8 0 1 2206.07 1626.64 462.37 o 9 0 1 576.27 345.53 218.60 o 10 0 1 13.16 178.73 314.44 o -10 1 1 286.16 -127.65 168.22 o -9 1 1 15.56 -31.17 216.63 o -8 1 1 2280.11 1304.74 637.00 o -7 1 1 6290.80 5251.70 1201.08 o -6 1 1 1008.44 1245.35 240.09 o -5 1 1 21056.44 22346.72 977.80 o -4 1 1 18380.97 18604.87 913.79 o -3 1 1 5906.33 5688.02 344.59 o -2 1 1 10626.43 10705.95 325.68 o -1 1 1 25599.59 22981.37 460.68 o 0 1 1 18953.23 16732.53 553.52 o 1 1 1 24521.82 23086.57 402.63 o 2 1 1 10690.11 10962.78 295.44 o 3 1 1 6181.74 6619.26 347.94 o 4 1 1 18436.17 18657.97 794.16 o 5 1 1 22048.22 24075.21 1016.19 o 6 1 1 967.93 775.41 209.43 o 7 1 1 6176.69 5914.34 836.16 o 8 1 1 2358.82 1550.09 673.63 o 9 1 1 18.36 -78.44 211.53 o 10 1 1 316.18 1475.99 776.32 o -10 2 1 17.75 30.36 546.72 o -9 2 1 748.41 583.94 324.45 o -8 2 1 316.04 296.13 187.27 o -7 2 1 1657.59 1747.33 418.04 o -6 2 1 684.37 1051.20 273.58 o -5 2 1 1017.60 1189.60 307.15 o -4 2 1 10845.04 10735.07 573.61 o -3 2 1 13458.13 12521.48 746.86 o -2 2 1 994.71 915.36 114.94 o -1 2 1 5201.03 5129.36 300.25 o 0 2 1 35186.32 35933.30 953.77 o 1 2 1 4813.46 4879.96 318.00 o 2 2 1 1186.21 1052.11 173.51 o 3 2 1 13898.53 14036.48 730.50 o 4 2 1 11285.98 12232.19 494.48 o 5 2 1 977.70 754.65 165.34 o 6 2 1 565.86 271.60 209.53 o 7 2 1 1683.06 1352.62 239.66 o 8 2 1 347.23 128.81 188.22 o 9 2 1 708.85 1013.36 607.63 o 10 2 1 23.14 12415.38 3276.79 o -10 3 1 100.36 -15.34 112.41 o -9 3 1 1136.54 762.94 522.51 o -8 3 1 63.46 -41.15 219.29 o -7 3 1 554.62 524.04 238.76 o -6 3 1 1482.40 1339.80 299.52 o -5 3 1 4465.58 4521.09 635.97 o -4 3 1 2812.29 3031.35 374.09 o -3 3 1 29411.75 31351.09 1243.26 o -2 3 1 11514.44 10841.79 580.37 o 0 3 1 5658.97 5769.38 665.29 o 1 3 1 96852.00 108265.66 4024.14 o 2 3 1 11331.32 11475.63 1296.83 o 3 3 1 29582.34 29396.66 1638.67 o 4 3 1 2736.31 2711.38 400.54 o 5 3 1 4405.06 4307.87 384.00 o 6 3 1 1461.67 1156.76 265.71 o 7 3 1 507.34 698.61 333.57 o 8 3 1 73.28 501.34 255.71 o 9 3 1 1068.91 1492.17 1038.99 o -9 4 1 101.53 135.13 305.61 o -8 4 1 583.27 389.11 629.28 o -7 4 1 1124.74 467.23 544.49 o -6 4 1 3863.21 2181.88 1065.17 o -5 4 1 1455.99 1481.90 417.72 o -4 4 1 11342.66 11626.22 877.56 o -3 4 1 2107.32 2407.85 375.08 o -2 4 1 9320.12 8859.40 953.93 o 2 4 1 9537.19 10469.55 1432.44 o 3 4 1 2023.35 2146.08 645.72 o 4 4 1 11860.58 12287.19 1541.21 o 5 4 1 1518.31 1412.33 326.45 o 6 4 1 3905.63 4827.16 1014.68 o 7 4 1 1148.72 183.48 683.53 o 8 4 1 558.15 1212.99 860.88 o -9 5 1 404.06 1259.55 924.97 o -8 5 1 1712.60 2010.12 1094.55 o -7 5 1 1670.57 3242.73 1139.30 o -6 5 1 430.63 210.99 331.02 o -5 5 1 13945.90 18251.92 2662.42 o -4 5 1 8774.83 7916.66 861.27 o -3 5 1 25558.96 23704.03 2593.15 o 4 5 1 8755.80 9315.80 1514.68 o 5 5 1 13687.50 13881.08 1862.29 o 6 5 1 382.64 238.78 397.88 o 7 5 1 1758.53 1760.70 967.43 o 2 0 2 82859.49 88028.39 2266.11 o 3 0 2 8886.76 9553.77 374.78 o 4 0 2 715.22 660.76 98.97 o 5 0 2 2154.11 2349.72 344.36 o 6 0 2 372.91 438.09 147.76 o 7 0 2 1587.49 1242.53 295.22 o 8 0 2 1377.09 898.39 356.92 o 9 0 2 510.47 314.01 415.87 o 10 0 2 814.86 833.83 483.54 o -10 1 2 228.66 874.19 613.31 o -9 1 2 53.99 -14.24 449.87 o -8 1 2 114.22 163.17 169.12 o -7 1 2 1062.99 1100.99 319.01 o -6 1 2 415.15 872.29 241.91 o -5 1 2 11644.33 13552.11 1087.08 o -4 1 2 3201.18 3129.12 292.11 o -3 1 2 1516.25 1192.64 291.57 o -2 1 2 4253.79 4087.29 279.66 o -1 1 2 38464.68 39837.07 694.59 o 0 1 2 18782.26 19652.67 765.56 o 1 1 2 38066.10 40074.96 971.08 o 2 1 2 4170.69 4132.33 336.89 o 3 1 2 1649.63 1169.32 170.09 o 4 1 2 3535.07 3431.53 258.00 o 5 1 2 11616.42 12609.92 742.44 o 6 1 2 395.34 194.18 146.41 o 7 1 2 1137.20 630.63 197.83 o 8 1 2 106.24 325.48 285.82 o 9 1 2 45.81 797.19 539.39 o 10 1 2 216.87 12912.86 3430.00 o -10 2 2 175.79 414.27 588.16 o -9 2 2 555.76 210.08 224.13 o -8 2 2 2305.47 1172.78 666.43 o -7 2 2 1963.79 1428.88 435.71 o -6 2 2 10280.85 10354.78 858.41 o -5 2 2 3966.90 4745.62 638.31 o -4 2 2 28475.48 30119.58 1156.47 o -3 2 2 14243.38 14887.45 530.31 o -2 2 2 16652.15 17268.66 505.83 o -1 2 2 5580.60 5576.17 319.03 o 0 2 2 12871.22 12226.77 350.95 o 1 2 2 5784.35 5954.89 328.57 o 2 2 2 15144.15 15941.81 482.69 o 3 2 2 14496.25 15121.79 532.71 o 4 2 2 28536.03 29161.31 897.14 o 5 2 2 4018.25 4890.49 513.89 o 6 2 2 10177.77 11772.77 994.66 o 7 2 2 2055.47 2642.53 471.83 o 8 2 2 2202.97 2183.02 607.16 o 9 2 2 566.42 1590.00 1094.71 o -9 3 2 186.22 -65.24 552.43 o -8 3 2 926.42 267.35 281.04 o -7 3 2 308.80 198.45 174.21 o -6 3 2 2464.94 2419.87 515.72 o -5 3 2 872.59 1214.86 322.78 o -4 3 2 8585.49 8816.75 570.07 o -3 3 2 5317.09 5301.45 368.51 o -2 3 2 28874.92 29748.18 757.97 o -1 3 2 12498.37 11281.69 573.00 o 0 3 2 12432.04 13236.66 524.19 o 1 3 2 11891.21 10866.18 634.71 o 2 3 2 28205.92 29449.05 1105.07 o 3 3 2 5302.43 5535.36 408.13 o 4 3 2 8284.75 8704.17 610.04 o 5 3 2 859.46 915.07 226.20 o 6 3 2 2382.18 3067.36 653.51 o 7 3 2 341.24 248.17 229.70 o 8 3 2 930.53 691.95 649.92 o -9 4 2 1020.69 211.22 1534.07 o -8 4 2 767.44 113.64 1283.90 o -7 4 2 2975.65 1009.82 533.82 o -6 4 2 5251.92 3003.53 1546.14 o -5 4 2 137.87 23.59 173.45 o -4 4 2 6902.66 6324.15 557.61 o -3 4 2 19142.90 20866.33 1070.87 o -2 4 2 14274.26 14826.82 638.88 o -1 4 2 3832.75 3586.29 465.84 o 0 4 2 24693.16 27291.65 1347.73 o 1 4 2 3358.34 3188.21 568.18 o 2 4 2 14575.06 14982.89 1247.61 o 3 4 2 20310.05 21296.56 1566.67 o 4 4 2 7075.56 6830.49 577.59 o 5 4 2 161.21 126.07 162.64 o 6 4 2 5416.08 5735.18 909.86 o 7 4 2 3009.47 4106.67 1481.76 o 8 4 2 743.13 1161.24 844.26 o -9 5 2 166.11 490.67 578.61 o -8 5 2 553.42 -108.50 1562.27 o -7 5 2 719.83 -21.40 1088.28 o -6 5 2 483.40 423.16 534.52 o -5 5 2 4295.74 3993.85 717.99 o -4 5 2 13445.75 13370.16 992.58 o -3 5 2 1539.79 1664.14 325.75 o -2 5 2 4967.09 4473.85 727.92 o -1 5 2 11318.37 11933.27 1727.38 o 0 5 2 23362.99 21588.38 1642.42 o 1 5 2 10697.68 11764.38 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