data_2105900 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.0751 _cell_length_b 11.3562 _cell_length_c 11.7959 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.6965 _[local]_cod_data_source_file xk5015cmpd_3_64.7_kbarsup28.hkl _[local]_cod_data_source_block cmpd_3_64.7_kbar _shelx_title ' s3pdbr5 in P2(1)2(1)2(1) I19 64.7 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.52 _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 12316.42 12622.23 498.34 o 4 0 0 739.34 706.49 45.14 o 6 0 0 4480.43 3217.12 316.10 o 1 1 0 1435.04 1477.61 54.48 o 2 1 0 1209.17 1123.48 39.65 o 3 1 0 1447.75 1415.11 49.17 o 4 1 0 14416.97 14493.42 459.02 o 5 1 0 1832.75 1643.17 75.40 o 6 1 0 905.85 890.63 96.99 o 7 1 0 4342.80 4996.39 612.40 o 0 2 0 223.67 220.99 15.49 o 1 2 0 32508.49 29726.60 2294.49 o 2 2 0 22848.71 23801.96 925.80 o 3 2 0 9577.26 9167.22 248.83 o 4 2 0 9377.72 8516.63 284.09 o 5 2 0 3617.35 3749.55 150.81 o 6 2 0 4566.74 3979.26 201.65 o 7 2 0 2105.64 1731.55 187.88 o 1 3 0 28116.51 22680.59 867.66 o 2 3 0 4073.29 4029.45 123.34 o 3 3 0 4691.65 4760.32 174.66 o 4 3 0 4269.45 4590.64 178.68 o 5 3 0 23.31 50.12 15.14 o 6 3 0 463.85 305.20 48.07 o 7 3 0 4.47 7.66 8.17 o 8 3 0 7842.66 8297.39 937.38 o 0 4 0 7754.95 7559.85 232.52 o 1 4 0 16550.44 16680.22 366.71 o 2 4 0 10025.51 9890.96 255.47 o 3 4 0 17185.16 18570.68 551.99 o 4 4 0 17606.04 16166.87 603.25 o 5 4 0 2562.48 8157.92 2027.11 o 6 4 0 28.17 24.58 13.71 o 7 4 0 103.85 76.92 49.55 o 8 4 0 1750.89 1254.68 292.44 o 1 5 0 36.76 45.53 7.08 o 2 5 0 23612.40 22474.86 515.12 o 3 5 0 5091.32 5008.12 187.30 o 4 5 0 247.44 279.76 37.45 o 5 5 0 3031.07 3146.01 158.75 o 6 5 0 135.41 85.49 26.29 o 7 5 0 2501.21 2765.89 179.98 o 8 5 0 668.96 447.28 114.57 o 9 5 0 992.80 696.76 232.35 o 0 6 0 23292.87 23572.68 676.10 o 1 6 0 1035.93 881.79 39.49 o 2 6 0 10737.58 10949.51 282.80 o 3 6 0 1081.91 1285.13 84.26 o 4 6 0 1841.41 1676.40 103.06 o 5 6 0 2222.83 1714.06 107.52 o 6 6 0 48.97 88.71 24.88 o 7 6 0 1830.52 2121.35 159.53 o 8 6 0 296.22 96.02 78.76 o 9 6 0 2040.04 2362.31 453.36 o 1 7 0 7772.28 7187.29 172.18 o 2 7 0 15349.13 15491.51 390.88 o 3 7 0 3715.17 3622.56 166.67 o 4 7 0 679.39 777.15 70.08 o 5 7 0 814.48 723.58 70.79 o 6 7 0 257.34 214.96 40.04 o 7 7 0 121.83 114.98 36.05 o 8 7 0 639.42 659.71 214.11 o 0 8 0 4391.93 5166.36 207.80 o 1 8 0 592.26 613.28 36.34 o 2 8 0 267.91 204.71 26.45 o 3 8 0 3385.55 3063.66 153.68 o 4 8 0 785.05 772.64 71.38 o 5 8 0 674.24 546.07 62.31 o 6 8 0 20515.49 19248.83 1205.37 o 7 8 0 224.75 314.43 79.09 o 8 8 0 1131.53 1020.98 274.13 o 1 9 0 5330.90 5287.46 169.50 o 2 9 0 7204.36 6391.74 214.08 o 3 9 0 2245.07 2220.17 130.98 o 4 9 0 34.57 28.05 11.94 o 5 9 0 242.28 216.67 37.59 o 6 9 0 560.92 359.70 66.07 o 7 9 0 15.35 38.06 26.59 o 0 10 0 3207.04 3368.86 159.34 o 1 10 0 5102.21 5082.32 177.63 o 2 10 0 741.97 746.78 66.54 o 3 10 0 902.15 954.87 90.52 o 4 10 0 816.98 806.03 75.90 o 5 10 0 4646.71 5632.51 258.41 o 6 10 0 1506.56 1383.45 176.90 o 7 10 0 2821.89 2252.18 242.90 o 1 11 0 85.63 120.62 23.97 o 2 11 0 6990.73 6734.41 339.48 o 3 11 0 2267.33 2368.59 150.53 o 4 11 0 214.04 287.28 50.23 o 5 11 0 149.53 109.31 59.98 o 6 11 0 108.18 153.07 58.02 o 7 11 0 1646.66 1211.30 290.50 o 0 12 0 418.79 364.20 80.33 o 1 12 0 263.54 242.99 41.09 o 2 12 0 8593.17 10456.46 479.23 o 3 12 0 1940.91 1277.70 145.68 o 4 12 0 3633.10 4351.85 300.87 o 5 12 0 553.39 401.10 95.22 o 6 12 0 2510.53 2922.29 475.79 o 1 13 0 3414.30 3212.31 295.24 o 2 13 0 579.75 816.99 115.89 o 3 13 0 482.17 383.83 79.31 o 4 13 0 2476.43 2600.41 266.07 o 5 13 0 645.76 574.87 194.11 o 0 14 0 1658.61 2777.55 319.87 o 1 14 0 1634.62 1974.62 276.53 o 2 14 0 99.63 215.97 86.17 o 3 14 0 45.69 10.96 18.69 o 4 14 0 951.07 1023.53 197.21 o 1 15 0 80.87 25.90 30.74 o 2 15 0 444.70 417.80 126.25 o 1 16 0 2.26 -20.51 39.71 o 2 0 1 680.18 511.54 53.15 o 3 0 1 5664.51 5985.79 339.29 o 4 0 1 6126.60 5926.85 182.85 o 5 0 1 3247.18 2862.10 130.88 o 6 0 1 6706.70 6420.83 414.34 o -6 1 1 1486.27 1351.10 153.92 o -5 1 1 19205.82 18030.92 416.45 o -4 1 1 16425.05 16969.41 464.89 o -3 1 1 539.34 442.36 29.43 o -2 1 1 2787.22 2976.68 157.90 o -1 1 1 17131.24 11340.51 2403.58 o 2 1 1 2586.47 2540.80 143.98 o 3 1 1 849.50 731.28 40.54 o 4 1 1 16338.25 16553.81 418.54 o 5 1 1 22464.22 20307.00 821.89 o 6 1 1 1448.38 1414.94 159.18 o 7 1 1 8600.92 8201.56 853.11 o -7 2 1 1798.97 1563.03 229.91 o -6 2 1 287.94 265.02 56.00 o -5 2 1 1947.62 1823.45 95.24 o -4 2 1 8176.90 8682.88 257.42 o -3 2 1 10412.83 11218.73 485.82 o -2 2 1 1479.54 1529.83 80.34 o -1 2 1 4429.26 4839.46 191.68 o 1 2 1 3683.19 3624.75 200.60 o 2 2 1 1777.73 1781.80 130.88 o 3 2 1 11899.29 12299.60 552.69 o 4 2 1 8876.18 8894.37 260.68 o 5 2 1 1752.00 1507.69 129.10 o 6 2 1 167.46 143.75 41.43 o 7 2 1 1787.04 1894.98 223.28 o -8 3 1 354.15 88.97 109.92 o -7 3 1 821.43 1237.20 253.94 o -6 3 1 3505.04 3416.43 204.10 o -5 3 1 4537.77 4683.77 201.47 o -4 3 1 2522.83 2353.34 92.25 o -3 3 1 24888.70 25654.54 893.44 o -2 3 1 13673.03 13371.08 700.62 o -1 3 1 42237.64 38830.70 3038.15 o 0 3 1 4589.71 4684.86 157.94 o 1 3 1 40507.37 29685.16 11282.84 o 2 3 1 12897.70 13046.81 472.50 o 3 3 1 25333.23 24777.55 784.97 o 4 3 1 2254.10 1968.67 157.46 o 5 3 1 4666.36 4412.61 210.50 o 6 3 1 3535.92 3424.67 202.08 o 7 3 1 740.13 1135.32 167.78 o 8 3 1 366.02 271.14 127.03 o -8 4 1 1642.06 721.09 698.49 o -7 4 1 2409.12 2396.29 292.31 o -6 4 1 2961.84 2936.10 160.48 o -5 4 1 3354.03 3251.21 161.97 o -4 4 1 8421.00 8922.18 302.72 o -3 4 1 439.97 493.84 33.65 o -2 4 1 8929.69 9193.53 307.08 o -1 4 1 14474.44 14212.66 521.50 o 0 4 1 7749.49 7782.46 216.95 o 1 4 1 13957.94 13175.35 484.82 o 2 4 1 9864.02 8737.90 609.12 o 3 4 1 376.55 349.36 25.76 o 4 4 1 9478.01 10210.19 329.15 o 5 4 1 3386.01 3082.74 146.65 o 6 4 1 3197.07 3153.43 182.92 o 7 4 1 2714.22 2806.37 291.85 o 8 4 1 1345.51 1252.76 194.55 o -8 5 1 1509.05 1384.39 275.61 o -7 5 1 1937.15 1825.52 170.21 o -6 5 1 862.36 833.99 79.41 o -5 5 1 9951.15 9302.50 350.92 o -4 5 1 7617.84 7026.77 259.41 o -3 5 1 18076.54 17474.92 609.18 o -2 5 1 107.23 101.63 12.57 o -1 5 1 789.99 772.28 40.70 o 0 5 1 1921.82 1960.14 74.49 o 1 5 1 949.72 915.62 46.47 o 2 5 1 254.20 219.93 20.34 o 3 5 1 18446.65 17153.79 640.11 o 4 5 1 7552.01 7216.11 258.04 o 5 5 1 8928.72 8216.27 372.11 o 6 5 1 774.78 725.31 80.47 o 7 5 1 2624.43 2517.50 230.67 o 8 5 1 1500.28 1473.67 221.74 o 9 5 1 1716.74 1088.45 289.78 o -8 6 1 24.64 16.02 47.53 o -7 6 1 1829.09 1656.15 163.97 o -6 6 1 5938.84 6033.19 279.30 o -5 6 1 2660.51 2793.83 155.89 o -4 6 1 863.80 726.62 64.34 o -3 6 1 15395.82 14872.71 435.40 o -2 6 1 5055.12 4843.94 143.51 o -1 6 1 2382.21 2451.76 81.67 o 0 6 1 942.05 945.87 48.44 o 1 6 1 2068.17 2134.48 79.15 o 2 6 1 5083.68 4619.87 155.12 o 3 6 1 17590.85 16804.24 617.52 o 4 6 1 919.36 771.44 69.08 o 5 6 1 2415.17 2357.44 134.13 o 6 6 1 5803.79 5679.84 447.49 o 7 6 1 2217.79 2058.11 179.72 o 8 6 1 28.54 37.09 48.16 o 9 6 1 992.14 858.11 256.63 o -8 7 1 1769.44 806.17 718.47 o -7 7 1 3942.50 3409.04 314.81 o -6 7 1 837.56 733.28 77.50 o -5 7 1 3008.49 2443.07 147.05 o -4 7 1 1836.59 2096.68 123.28 o -3 7 1 201.03 199.61 29.96 o -2 7 1 14062.05 14479.26 382.46 o -1 7 1 13677.70 14607.12 336.85 o 0 7 1 251.80 309.35 25.80 o 1 7 1 15771.16 16190.69 364.81 o 2 7 1 13045.19 13094.12 413.41 o 3 7 1 464.93 364.87 39.11 o 4 7 1 1300.22 1592.23 107.10 o 5 7 1 2877.49 2438.64 140.63 o 6 7 1 857.04 788.64 80.98 o 7 7 1 4272.01 4155.37 282.13 o 8 7 1 1315.25 1493.83 328.79 o -8 8 1 1328.22 1341.02 321.81 o -7 8 1 781.86 583.41 164.31 o -6 8 1 66.72 71.06 25.50 o -5 8 1 7489.20 7430.35 315.61 o -4 8 1 562.22 555.20 61.43 o -3 8 1 4881.13 4841.16 195.85 o -2 8 1 5186.00 5099.52 175.71 o -1 8 1 385.00 434.47 33.67 o 0 8 1 463.62 401.61 33.83 o 1 8 1 509.87 486.28 37.73 o 2 8 1 5503.70 5429.74 172.12 o 3 8 1 5853.24 5933.67 222.56 o 4 8 1 605.69 397.45 73.32 o 5 8 1 7040.78 6533.16 369.74 o 6 8 1 23.83 26.65 11.29 o 7 8 1 760.82 780.39 118.29 o 8 8 1 1239.30 1175.08 294.07 o -7 9 1 581.14 352.10 81.49 o -6 9 1 2709.82 2970.13 196.01 o -5 9 1 1287.28 1451.86 116.05 o -4 9 1 955.78 1023.32 88.07 o -3 9 1 274.07 418.30 53.30 o -2 9 1 5094.63 4772.66 188.09 o -1 9 1 16595.20 17023.13 413.92 o 0 9 1 2851.54 3205.00 122.98 o 1 9 1 15671.12 16697.53 464.69 o 2 9 1 5502.42 5090.08 252.21 o 3 9 1 355.59 386.77 56.11 o 4 9 1 1362.48 1482.23 109.95 o 5 9 1 1439.17 1585.71 140.93 o 6 9 1 2713.01 3054.56 217.36 o 7 9 1 512.68 364.22 89.25 o 8 9 1 64.54 0.00 24.37 o -8 10 1 121.34 0.00 19.96 o -7 10 1 1852.57 1836.92 374.10 o -6 10 1 3533.63 3618.00 284.97 o -5 10 1 75.85 44.01 20.53 o -4 10 1 1557.21 1495.53 118.45 o -3 10 1 3056.06 3027.05 167.27 o -2 10 1 1763.03 1727.53 111.15 o -1 10 1 368.19 323.65 37.98 o 0 10 1 38.30 16.20 6.82 o 1 10 1 412.53 391.38 44.31 o 2 10 1 1609.01 1707.91 116.76 o 3 10 1 2854.41 2880.53 168.20 o 4 10 1 1828.26 1787.85 130.82 o 5 10 1 68.85 59.07 24.28 o 6 10 1 3782.60 3872.39 325.44 o 7 10 1 1594.31 1380.26 297.31 o -7 11 1 2382.99 2309.27 415.83 o -6 11 1 1069.09 1180.55 163.53 o -5 11 1 2389.65 2549.58 240.34 o -4 11 1 774.03 886.22 94.41 o -3 11 1 5606.40 6291.69 317.90 o -2 11 1 1635.96 1459.78 116.85 o -1 11 1 3573.01 3341.12 155.51 o 0 11 1 2136.73 2275.00 124.82 o 1 11 1 3562.10 3659.65 167.73 o 2 11 1 1610.36 1682.93 120.98 o 3 11 1 5145.93 6183.71 304.93 o 4 11 1 797.31 927.95 99.97 o 5 11 1 2341.16 2578.19 254.74 o 6 11 1 1045.64 1149.23 165.97 o -6 12 1 1145.61 649.39 394.18 o -5 12 1 655.60 637.16 139.49 o -4 12 1 332.76 292.76 73.36 o -3 12 1 136.75 127.73 38.94 o -2 12 1 1449.83 1283.36 168.52 o -1 12 1 577.72 583.16 66.76 o 0 12 1 2446.57 2130.00 142.30 o 1 12 1 553.72 668.10 69.79 o 2 12 1 1279.33 1299.03 120.06 o 3 12 1 81.31 121.29 35.10 o 4 12 1 341.85 328.75 71.87 o 5 12 1 668.80 758.87 133.65 o 6 12 1 903.43 940.08 252.43 o -5 13 1 2174.80 1122.90 980.03 o -4 13 1 411.98 306.39 88.01 o -3 13 1 3027.19 3509.60 293.98 o -2 13 1 2303.30 2275.49 209.53 o -1 13 1 2021.50 2588.42 226.80 o 0 13 1 740.59 794.03 94.42 o 1 13 1 2972.21 3025.35 221.73 o 2 13 1 2181.66 2292.99 193.46 o 3 13 1 2679.11 3079.46 249.25 o 4 13 1 607.74 659.14 125.87 o 5 13 1 2010.74 2423.35 429.65 o -4 14 1 447.04 473.72 179.45 o -3 14 1 2320.37 2505.02 322.63 o -2 14 1 346.43 543.04 137.94 o -1 14 1 1778.63 1970.37 275.24 o 0 14 1 2304.84 2321.26 250.34 o 1 14 1 2076.72 2274.71 302.22 o 2 14 1 347.99 0.78 104.32 o 3 14 1 1877.63 1945.75 232.39 o 4 14 1 428.48 560.07 144.78 o -2 15 1 63.38 43.82 89.61 o -1 15 1 1828.69 2304.49 314.69 o 1 15 1 1922.92 2315.99 471.66 o 2 15 1 10.32 54.43 61.48 o -1 16 1 1511.73 1204.39 316.64 o 3 0 2 15310.11 14499.08 967.33 o 4 0 2 1416.73 1070.57 82.79 o 5 0 2 917.51 875.85 61.12 o 6 0 2 110.09 323.78 57.24 o -7 1 2 2219.72 1444.38 382.17 o -6 1 2 958.62 886.67 118.15 o -5 1 2 8944.40 8666.30 417.52 o -4 1 2 1976.39 1838.10 137.92 o -3 1 2 2257.50 2043.73 139.76 o 2 1 2 734.73 734.64 122.19 o 3 1 2 2371.23 2171.65 150.05 o 4 1 2 2705.89 2394.35 140.41 o 5 1 2 8424.83 8255.27 286.00 o 6 1 2 790.07 729.98 100.31 o 7 1 2 2683.37 2486.33 373.41 o -7 2 2 672.85 576.44 159.60 o -6 2 2 11407.77 9430.43 583.15 o -5 2 2 3008.95 3260.72 161.08 o -4 2 2 16252.67 13632.21 1483.31 o -3 2 2 8044.64 7315.71 472.74 o -2 2 2 21836.70 19936.22 4985.79 o 2 2 2 18726.11 16338.46 1409.66 o 3 2 2 8401.89 7706.83 512.47 o 4 2 2 17614.72 15148.59 773.16 o 5 2 2 3044.80 3181.71 176.71 o 6 2 2 11245.31 10172.84 553.75 o 7 2 2 797.25 792.09 133.98 o -7 3 2 897.16 641.38 168.26 o -6 3 2 3571.20 3307.86 233.77 o -5 3 2 1476.72 1611.35 120.61 o -4 3 2 8243.48 8988.52 571.25 o -3 3 2 2747.49 2939.72 175.80 o -2 3 2 14272.09 17579.72 768.03 o -1 3 2 9253.96 10000.38 824.10 o 1 3 2 8359.88 9028.07 775.76 o 2 3 2 13114.10 14377.53 874.11 o 3 3 2 2757.90 2824.69 200.89 o 4 3 2 7388.61 7934.18 423.26 o 5 3 2 1325.31 1246.06 116.36 o 6 3 2 3222.86 3057.57 236.96 o 7 3 2 1057.92 1099.55 164.06 o 8 3 2 1747.19 1590.27 321.24 o -7 4 2 3757.41 2746.68 509.50 o -6 4 2 2922.63 2271.16 164.89 o -5 4 2 430.49 570.64 63.83 o -4 4 2 4154.64 3621.87 237.21 o -3 4 2 11560.62 13054.63 566.56 o -2 4 2 6784.93 7586.31 353.85 o -1 4 2 9165.47 10696.39 535.67 o 0 4 2 11237.84 14078.07 771.78 o 1 4 2 7680.30 8158.26 510.13 o 2 4 2 7279.66 7552.24 352.68 o 3 4 2 14262.39 13420.82 490.53 o 4 4 2 4549.30 3647.82 296.17 o 5 4 2 300.70 433.44 67.23 o 6 4 2 3303.28 2394.47 184.78 o 7 4 2 3931.38 3563.19 337.86 o 8 4 2 1433.90 1091.43 178.15 o -7 5 2 999.20 887.89 147.61 o -6 5 2 1439.91 1433.43 129.19 o -5 5 2 5360.58 5393.10 255.18 o -4 5 2 12736.69 13653.11 502.07 o -3 5 2 468.22 450.72 48.85 o -2 5 2 2773.15 2936.67 140.54 o -1 5 2 8726.07 9453.10 407.70 o 0 5 2 21854.27 24293.07 912.61 o 1 5 2 7416.88 7848.24 463.73 o 2 5 2 2583.73 2538.91 226.28 o 3 5 2 483.36 425.18 49.02 o 4 5 2 12189.24 12043.10 559.80 o 5 5 2 4635.03 4640.83 251.38 o 6 5 2 1623.87 1483.20 143.75 o 7 5 2 1291.49 1246.46 152.44 o 8 5 2 1026.61 981.11 169.86 o 9 5 2 100.91 65.71 67.70 o -7 6 2 357.38 444.92 105.30 o -6 6 2 466.10 417.45 63.07 o -5 6 2 735.23 507.33 65.22 o -4 6 2 3624.35 3730.95 200.57 o -3 6 2 7337.98 7154.80 274.43 o -2 6 2 26597.52 26449.58 972.70 o -1 6 2 907.25 892.91 69.07 o 0 6 2 30575.29 33983.22 1565.18 o 1 6 2 644.12 628.66 51.02 o 2 6 2 29916.68 30095.75 1074.90 o 3 6 2 7036.12 6091.23 336.58 o 4 6 2 2982.25 2909.90 181.94 o 5 6 2 772.29 585.33 75.60 o 6 6 2 456.02 450.77 78.46 o 7 6 2 300.83 435.22 89.36 o 8 6 2 2743.05 2653.82 447.15 o 9 6 2 94.11 81.50 75.99 o -8 7 2 521.75 100.91 119.76 o -7 7 2 3129.56 2462.64 1018.51 o -6 7 2 3644.53 3996.85 231.98 o -5 7 2 3819.12 3769.61 214.09 o -4 7 2 1653.52 1741.81 127.37 o -3 7 2 732.69 774.72 65.33 o -2 7 2 5184.64 5573.36 314.76 o -1 7 2 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