data_2105924 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.0662 _cell_length_b 11.5145 _cell_length_c 12.3010 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.6949 _[local]_cod_data_source_file xk5015cmpd_5_60.4_kbarsup52.hkl _[local]_cod_data_source_block cmpd_5_60.4_kbar _shelx_title ' S3PDI6 in P2(1)2(1)2(1) I19 60.4 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 316.84 _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 38470.25 38548.75 1960.79 o 4 0 0 890.18 889.18 175.39 o 6 0 0 3.70 45.56 158.70 o 8 0 0 1384.60 1815.90 541.98 o 1 1 0 53.32 77.40 23.57 o 2 1 0 427.80 341.37 67.42 o 3 1 0 1611.98 1640.87 112.78 o 4 1 0 27389.18 29473.54 919.85 o 5 1 0 2022.61 1797.14 204.97 o 6 1 0 3361.46 4009.34 348.34 o 7 1 0 8239.25 8020.68 612.90 o 8 1 0 1549.90 1454.10 331.44 o 9 1 0 1337.43 1056.40 462.52 o 2 2 0 32096.13 37492.56 1128.59 o 3 2 0 21974.99 22399.97 896.77 o 4 2 0 12357.50 12978.78 550.34 o 5 2 0 1527.23 1410.10 221.83 o 6 2 0 7760.78 8038.78 829.87 o 7 2 0 502.80 730.09 168.74 o 8 2 0 1545.14 1789.03 376.19 o 9 2 0 12.74 -138.32 417.63 o 10 2 0 155.41 -600.90 889.88 o 2 3 0 1956.37 2088.48 371.62 o 3 3 0 7143.75 8896.73 439.21 o 4 3 0 3620.32 2955.04 242.21 o 5 3 0 262.07 267.50 96.92 o 6 3 0 1024.89 1286.04 304.58 o 7 3 0 80.38 94.81 162.29 o 8 3 0 10803.90 16419.28 3675.21 o 9 3 0 834.41 804.36 1408.45 o 10 3 0 1071.08 0.00 348.97 o 3 4 0 30344.84 44335.54 2490.30 o 4 4 0 27806.94 35072.54 3284.93 o 5 4 0 5407.33 6333.20 931.50 o 6 4 0 241.61 384.70 194.35 o 7 4 0 483.94 513.91 309.50 o 8 4 0 431.11 556.04 697.40 o 9 4 0 3267.81 12713.28 3992.45 o 4 5 0 987.05 1112.37 348.77 o 5 5 0 7471.47 10754.95 1659.06 o 6 5 0 812.31 1770.63 571.80 o 7 5 0 4676.40 10171.29 2383.43 o 8 5 0 476.25 -1611.36 1741.67 o 5 6 0 4926.70 9518.29 1730.25 o 6 6 0 720.18 1447.71 912.60 o 7 6 0 1132.35 2547.86 1623.29 o 1 0 1 14939.24 18440.46 696.67 o 2 0 1 1305.44 1168.01 147.90 o 3 0 1 10684.05 11839.11 522.85 o 4 0 1 5492.06 5276.09 317.02 o 5 0 1 3843.45 3811.72 299.84 o 6 0 1 8060.23 8581.37 531.05 o 7 0 1 3776.69 4341.56 445.67 o 8 0 1 3197.60 3165.25 454.30 o 9 0 1 2153.81 1312.51 420.79 o -9 1 1 10.56 218.43 269.76 o -8 1 1 3113.58 3534.04 415.07 o -7 1 1 7692.02 7886.20 671.77 o -6 1 1 1097.13 1276.14 245.59 o -5 1 1 19847.89 20444.58 922.70 o -4 1 1 23553.85 22467.56 746.35 o -3 1 1 3994.73 3837.70 305.21 o -2 1 1 9522.83 9608.57 480.34 o -1 1 1 23123.54 21251.34 528.23 o 0 1 1 16112.21 14189.67 713.87 o 1 1 1 22118.99 20076.51 639.93 o 2 1 1 9537.89 9578.81 762.09 o 3 1 1 4199.20 4333.37 244.21 o 4 1 1 23514.91 22183.05 816.32 o 5 1 1 20900.79 21175.84 795.46 o 6 1 1 1071.93 1208.53 181.09 o 7 1 1 7496.13 8066.14 612.85 o 8 1 1 3184.34 2977.54 526.11 o 9 1 1 11.98 191.41 404.85 o -9 2 1 689.25 518.75 985.30 o -8 2 1 250.93 -484.78 242.39 o -7 2 1 2283.62 2429.18 285.02 o -6 2 1 1238.79 1247.39 241.53 o -5 2 1 5274.51 5966.08 479.68 o -4 2 1 12502.58 13006.75 749.24 o -3 2 1 22993.76 19704.17 932.53 o -2 2 1 439.65 383.12 50.28 o -1 2 1 6772.98 7067.23 439.17 o 0 2 1 28941.42 32958.81 1370.98 o 1 2 1 6307.99 6531.28 581.64 o 2 2 1 554.48 485.14 60.69 o 3 2 1 23743.67 21267.50 719.25 o 4 2 1 12976.24 11971.29 1001.48 o 5 2 1 5294.19 5405.59 400.99 o 6 2 1 1050.31 1344.87 224.29 o 7 2 1 2229.96 2183.75 415.01 o 8 2 1 301.68 109.73 213.83 o 9 2 1 661.83 1245.23 736.46 o -9 3 1 1164.46 2304.15 909.30 o -8 3 1 330.96 122.30 238.23 o -7 3 1 2708.10 2604.31 481.65 o -6 3 1 2404.69 2236.73 288.32 o -5 3 1 5239.14 5093.16 390.84 o -4 3 1 2098.39 2011.64 162.25 o -3 3 1 33076.39 34175.17 1087.97 o -2 3 1 13781.56 15396.52 698.06 o -1 3 1 98953.34 105573.08 7227.32 o 0 3 1 4078.28 4396.54 388.87 o 1 3 1 98634.95 106579.38 7256.68 o 2 3 1 13484.36 13848.56 876.61 o 3 3 1 33333.01 36773.19 1584.54 o 4 3 1 2018.33 1999.42 195.78 o 5 3 1 5143.13 4539.35 382.87 o 6 3 1 2430.90 2765.75 324.81 o 7 3 1 2632.80 3281.62 419.53 o 8 3 1 351.20 -30.99 278.52 o 9 3 1 1082.59 1337.95 709.71 o -8 4 1 1067.17 1619.03 527.80 o -7 4 1 2693.26 1900.13 432.12 o -6 4 1 4835.35 5329.39 838.18 o -5 4 1 206.53 121.97 121.10 o -4 4 1 8434.84 8365.30 485.31 o -3 4 1 5629.71 7053.98 676.48 o -2 4 1 15521.41 21537.17 1845.99 o 0 4 1 23897.27 22284.27 1829.88 o 1 4 1 17467.55 18159.39 1578.35 o 2 4 1 15917.29 17165.25 1581.76 o 4 4 1 8813.31 9510.46 870.37 o 5 4 1 176.68 229.23 199.65 o 6 4 1 4866.10 5873.29 1643.17 o 7 4 1 2964.65 4946.93 976.80 o 8 4 1 1010.05 3077.34 1478.27 o -7 5 1 1962.90 4757.66 1054.25 o -6 5 1 1491.33 2345.47 609.18 o -5 5 1 16829.02 24331.40 2610.79 o -3 5 1 24801.83 40699.64 3411.88 o 2 5 1 2180.46 1693.02 407.96 o 3 5 1 24998.35 24550.81 2328.08 o 4 5 1 11992.26 16092.96 1749.09 o 5 5 1 16485.96 21022.97 1927.30 o 6 5 1 1420.61 2305.58 838.32 o 7 5 1 2035.88 4187.60 1399.15 o -6 6 1 5007.79 11066.24 2091.31 o -5 6 1 2030.10 10589.31 1718.56 o -4 6 1 333.21 534.32 452.09 o 3 6 1 13706.64 16211.25 1847.08 o 1 0 2 10960.87 11734.66 705.03 o 2 0 2 91763.82 115826.77 4522.82 o 3 0 2 12076.74 12086.22 1279.55 o 4 0 2 1445.31 1439.39 132.37 o 5 0 2 787.12 1205.76 185.45 o 6 0 2 849.09 727.41 157.09 o 7 0 2 1385.58 2977.29 895.24 o 8 0 2 345.64 272.89 212.71 o 9 0 2 1036.50 1991.06 862.21 o -9 1 2 343.90 272.19 357.90 o -8 1 2 320.28 636.46 247.92 o -7 1 2 1918.55 2080.87 304.69 o -6 1 2 1338.69 1295.09 220.53 o -5 1 2 13657.36 14701.24 672.90 o -4 1 2 4961.13 5187.40 348.18 o -3 1 2 2079.72 2018.56 144.84 o -2 1 2 7524.12 7846.87 412.53 o -1 1 2 37323.38 39952.66 1401.07 o 0 1 2 13320.55 15951.51 727.95 o 1 1 2 36697.75 45653.07 1604.83 o 2 1 2 7404.22 8299.98 304.75 o 3 1 2 2177.75 2066.95 182.87 o 4 1 2 5453.03 4625.10 381.92 o 5 1 2 13733.34 14732.49 736.39 o 6 1 2 1312.94 1321.31 226.11 o 7 1 2 2049.64 2137.65 325.87 o 8 1 2 334.44 353.66 278.84 o 9 1 2 328.16 278.26 343.30 o -9 2 2 1351.37 1740.38 468.03 o -8 2 2 3197.38 2853.69 509.31 o -7 2 2 1937.82 2106.91 462.46 o -6 2 2 12260.59 13900.74 1007.96 o -5 2 2 6006.02 6421.39 446.72 o -4 2 2 27409.04 25103.40 941.33 o -3 2 2 16955.80 16034.81 532.32 o -2 2 2 21751.99 20641.79 611.49 o -1 2 2 5023.01 4698.39 226.27 o 0 2 2 8667.52 8139.05 377.62 o 1 2 2 5164.03 4994.17 217.12 o 2 2 2 20099.02 20341.76 604.23 o 3 2 2 17215.75 17173.88 892.16 o 4 2 2 27354.75 28211.34 977.32 o 5 2 2 6124.14 6226.28 488.59 o 6 2 2 12064.33 13409.60 965.38 o 7 2 2 2047.91 2235.89 326.05 o 8 2 2 3056.56 3307.76 741.33 o 9 2 2 1390.59 1734.74 764.69 o -9 3 2 301.16 -117.30 302.69 o -8 3 2 3710.47 3958.61 1301.64 o -7 3 2 550.98 790.33 207.06 o -6 3 2 3475.13 3717.91 378.28 o -5 3 2 1078.54 1181.53 214.71 o -4 3 2 7086.25 7180.87 458.14 o -3 3 2 4418.84 4128.84 209.22 o -2 3 2 22143.41 21378.74 1072.58 o -1 3 2 10433.79 10116.58 505.11 o 0 3 2 14579.56 14139.26 850.86 o 1 3 2 10006.56 9771.28 550.57 o 2 3 2 21658.26 22210.62 1104.40 o 3 3 2 4479.04 4107.11 293.54 o 4 3 2 6852.99 6808.37 310.49 o 5 3 2 1038.76 1083.43 170.75 o 6 3 2 3303.05 3249.18 421.67 o 7 3 2 638.72 227.19 223.59 o 8 3 2 3712.94 6663.57 1568.57 o 9 3 2 313.94 644.99 783.59 o -8 4 2 798.88 389.61 349.43 o -7 4 2 3314.54 3673.21 402.06 o -6 4 2 4889.98 4673.21 516.13 o -5 4 2 458.29 345.23 143.01 o -4 4 2 5233.06 5134.54 337.17 o -3 4 2 17832.28 18152.11 752.96 o -2 4 2 12745.89 11812.50 737.98 o -1 4 2 6706.71 6745.39 442.98 o 0 4 2 25192.45 25728.01 1501.25 o 1 4 2 6036.93 5626.43 419.35 o 2 4 2 12971.58 12198.70 1240.42 o 3 4 2 18909.12 19154.22 1112.52 o 5 4 2 552.08 566.27 135.26 o 6 4 2 5142.44 5496.71 780.92 o 7 4 2 3386.03 3948.59 784.21 o 8 4 2 786.11 1938.02 958.99 o -7 5 2 868.10 1166.09 492.13 o -6 5 2 1429.11 1743.38 783.76 o -5 5 2 5714.95 6041.20 841.63 o -4 5 2 25489.53 25992.53 1551.43 o -3 5 2 1838.35 2368.64 408.40 o -2 5 2 9266.14 10401.91 581.00 o -1 5 2 8891.29 8980.90 739.31 o 0 5 2 22845.74 20886.15 1318.59 o 1 5 2 8304.09 8597.41 713.68 o 2 5 2 9315.61 9401.32 783.06 o 3 5 2 1821.54 2231.20 527.75 o 4 5 2 25331.98 22977.55 6778.07 o 6 5 2 1475.66 909.86 436.03 o 7 5 2 945.12 1154.03 502.94 o -5 6 2 43.63 -196.87 298.73 o -4 6 2 2015.98 2555.06 490.79 o -3 6 2 10637.99 13620.47 1447.86 o 1 6 2 1604.36 1261.25 359.57 o 2 6 2 43497.79 45644.63 3689.70 o 4 6 2 1876.08 2834.62 735.81 o -4 7 2 3095.04 5187.11 1168.57 o -3 7 2 1775.95 3461.77 876.23 o 2 7 2 9854.82 10367.71 1286.19 o 4 7 2 2955.43 5087.63 1194.06 o 4 8 2 11335.65 24089.00 3214.64 o 2 0 3 7287.98 7974.13 626.72 o 3 0 3 5228.39 5958.61 435.96 o 4 0 3 4007.59 3218.35 310.82 o 5 0 3 10609.20 10572.09 599.12 o 6 0 3 75.16 188.67 149.76 o 7 0 3 5581.31 5877.12 667.48 o 8 0 3 27.80 -81.09 169.90 o 9 0 3 7148.86 6638.25 1414.34 o -9 1 3 856.53 972.14 606.82 o -8 1 3 978.67 1007.60 413.85 o -7 1 3 272.92 707.75 485.16 o -6 1 3 1893.40 1711.06 252.76 o -5 1 3 7390.26 7376.36 482.15 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3 1575.11 1284.42 412.37 o 9 2 3 328.01 313.96 468.86 o -9 3 3 17.17 1259.30 611.70 o -8 3 3 1613.45 893.07 370.06 o -7 3 3 504.04 14.71 179.70 o -6 3 3 1183.84 1438.47 259.39 o -5 3 3 8.88 -248.84 137.82 o -4 3 3 4435.45 4174.31 256.09 o -3 3 3 697.85 655.16 83.82 o -2 3 3 2793.06 2663.96 185.73 o -1 3 3 100388.06 85322.47 3354.71 o 0 3 3 964.03 926.63 80.14 o 1 3 3 99799.13 95768.32 3813.84 o 2 3 3 2730.73 2451.61 211.55 o 3 3 3 514.88 634.54 121.92 o 4 3 3 4314.24 4035.98 300.04 o 5 3 3 2.60 192.87 138.34 o 6 3 3 1253.41 1614.62 340.33 o 7 3 3 537.75 466.04 266.53 o 8 3 3 1570.07 1725.03 714.65 o -8 4 3 1496.48 1638.36 619.75 o -7 4 3 183.60 -33.30 682.19 o -6 4 3 4255.61 4126.62 586.51 o -5 4 3 18842.81 17548.14 942.32 o -4 4 3 1357.40 1429.71 200.74 o -3 4 3 5300.67 4914.24 295.94 o -2 4 3 6474.35 5796.40 320.99 o -1 4 3 5487.71 4938.63 267.02 o 0 4 3 36649.59 29744.94 2300.86 o 1 4 3 5361.66 4584.12 499.62 o 2 4 3 6446.77 6208.82 329.38 o 3 4 3 5099.75 4656.54 309.44 o 4 4 3 1369.73 1256.45 167.06 o 5 4 3 18925.06 18771.20 984.90 o 7 4 3 163.79 1063.82 537.36 o -7 5 3 9716.61 7454.33 891.30 o -6 5 3 2048.85 2010.14 433.22 o -5 5 3 13594.60 11772.85 874.62 o -4 5 3 155.85 35.92 125.70 o -3 5 3 2816.41 2548.87 249.55 o -2 5 3 12590.96 12938.02 612.89 o -1 5 3 7629.77 6982.42 495.51 o 0 5 3 254.38 211.72 73.08 o 1 5 3 7696.97 6965.78 635.61 o 2 5 3 12366.93 13882.27 1027.15 o 3 5 3 2473.22 2317.21 402.53 o 4 5 3 91.40 66.00 118.56 o 6 5 3 2083.44 1418.90 587.50 o -6 6 3 1038.39 2159.90 699.89 o -5 6 3 995.13 1122.71 507.82 o -4 6 3 8966.21 10364.54 827.33 o -3 6 3 8741.50 10353.76 885.29 o -2 6 3 4401.68 4373.52 659.74 o -1 6 3 3787.95 3798.97 379.34 o 0 6 3 20488.35 20309.25 1069.85 o 1 6 3 3759.86 3008.66 586.51 o 2 6 3 4402.57 4479.88 544.33 o 3 6 3 8358.37 9007.47 1299.74 o 4 6 3 9106.52 11349.68 1515.92 o 5 6 3 987.66 866.99 297.90 o 7 6 3 2664.22 2933.77 848.97 o -3 7 3 17326.55 20522.34 1498.83 o -2 7 3 432.19 474.12 247.11 o -1 7 3 7110.10 6053.34 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