data_2105897 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.3007 _cell_length_b 11.7310 _cell_length_c 12.1776 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7120 _[local]_cod_data_source_file xk5015cmpd_3_30.4_kbarsup25.hkl _[local]_cod_data_source_block cmpd_3_30.4_kbar _shelx_title ' S3PDBR8 in P2(1)2(1)2(1) 30.4 kbar I19' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.66 _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 10385.50 10345.93 143.86 o 4 0 0 152.09 262.59 33.98 o 6 0 0 6957.31 5875.03 439.99 o 1 1 0 2084.21 1940.38 40.69 o 2 1 0 2270.66 2064.52 47.13 o 3 1 0 1039.35 1024.13 42.96 o 4 1 0 10223.65 11029.83 222.75 o 5 1 0 3598.77 3855.56 142.94 o 6 1 0 0.26 21.85 18.72 o 7 1 0 2925.03 3462.30 391.03 o 8 1 0 3030.94 2839.64 373.16 o 0 2 0 390.41 301.40 17.27 o 2 2 0 24812.04 23172.35 507.67 o 3 2 0 8344.20 8315.26 115.18 o 4 2 0 9967.56 9428.24 157.55 o 5 2 0 3690.67 3928.41 116.12 o 6 2 0 4176.13 3533.82 164.80 o 7 2 0 2668.76 2556.37 338.50 o 8 2 0 2928.73 2514.71 354.65 o 2 3 0 1603.10 1527.53 42.74 o 3 3 0 3694.25 3602.43 104.30 o 4 3 0 8032.20 8106.25 172.98 o 5 3 0 595.92 610.83 52.45 o 6 3 0 232.65 201.46 41.53 o 7 3 0 40.53 13.11 24.43 o 8 3 0 5619.01 6926.11 626.32 o 9 3 0 2495.08 2289.55 367.68 o 0 4 0 11392.48 10597.67 145.89 o 1 4 0 15532.69 15444.73 161.26 o 2 4 0 9232.51 9182.25 115.69 o 3 4 0 15470.21 16555.71 254.60 o 4 4 0 16002.21 14147.43 398.25 o 5 4 0 1976.65 2350.65 109.05 o 6 4 0 44.46 12.67 11.81 o 7 4 0 277.56 397.19 135.72 o 8 4 0 2826.55 2094.00 344.30 o 9 4 0 830.01 1054.14 250.10 o 1 5 0 320.28 375.77 23.12 o 2 5 0 17640.43 16986.28 188.46 o 3 5 0 6515.77 6638.47 135.52 o 4 5 0 2123.75 2123.80 121.85 o 5 5 0 3434.44 3809.85 168.55 o 6 5 0 46.08 8.69 11.39 o 7 5 0 1266.37 1540.79 271.01 o 8 5 0 45.95 14.42 28.72 o 9 5 0 1439.52 946.56 239.02 o 0 6 0 23118.32 23269.71 271.34 o 1 6 0 1193.96 1156.55 43.63 o 2 6 0 9609.56 9835.92 139.79 o 3 6 0 825.96 942.63 51.51 o 4 6 0 1444.29 1234.98 98.33 o 5 6 0 1608.33 1194.83 104.33 o 6 6 0 30.94 107.48 27.56 o 7 6 0 2310.18 2532.00 374.26 o 9 6 0 1286.91 1958.36 349.46 o 1 7 0 6392.24 5858.08 111.35 o 2 7 0 14809.00 15144.37 206.38 o 3 7 0 5343.77 5384.67 157.80 o 4 7 0 464.98 519.27 54.54 o 5 7 0 1307.81 1318.44 114.94 o 6 7 0 1685.92 1494.10 107.10 o 7 7 0 13.67 -1.50 12.85 o 0 8 0 5500.05 6275.68 167.44 o 1 8 0 312.27 385.84 36.06 o 2 8 0 343.43 294.33 29.41 o 3 8 0 5375.68 4798.82 180.30 o 4 8 0 707.18 756.66 85.60 o 5 8 0 1123.72 1030.28 86.44 o 6 8 0 17383.60 16089.47 526.24 o 7 8 0 212.07 288.26 96.62 o 1 9 0 4551.39 4434.11 126.58 o 2 9 0 8235.01 7972.99 212.64 o 3 9 0 1636.09 1711.24 115.15 o 4 9 0 147.65 194.11 36.76 o 5 9 0 17.25 18.71 10.92 o 6 9 0 27.99 1.75 14.85 o 7 9 0 182.65 160.39 69.94 o 0 10 0 2198.16 2507.10 135.22 o 1 10 0 5626.36 5391.72 150.40 o 2 10 0 506.18 603.14 51.51 o 3 10 0 1057.46 1191.90 92.19 o 4 10 0 649.44 653.40 78.11 o 5 10 0 3415.01 4277.08 209.34 o 6 10 0 1275.38 1035.07 173.36 o 1 11 0 72.66 84.56 19.44 o 2 11 0 6365.46 6252.42 200.92 o 3 11 0 1974.69 1831.85 132.05 o 4 11 0 7.91 24.39 12.89 o 5 11 0 141.52 128.54 94.70 o 6 11 0 153.80 112.17 85.33 o 0 12 0 84.96 70.49 27.88 o 1 12 0 84.71 87.68 23.91 o 2 12 0 9982.66 11201.67 363.47 o 3 12 0 1184.71 874.83 94.94 o 4 12 0 2574.22 2682.32 286.37 o 5 12 0 379.13 163.31 68.78 o 6 12 0 3257.27 3967.99 367.03 o 1 13 0 1974.50 1795.92 127.26 o 2 13 0 1008.52 1110.41 142.16 o 3 13 0 911.11 960.10 134.09 o 4 13 0 2046.63 2339.26 214.76 o 5 13 0 536.95 408.40 90.59 o 6 13 0 0.61 74.42 71.13 o 0 14 0 1997.93 3129.44 250.02 o 1 14 0 1543.25 1960.29 172.30 o 2 14 0 129.16 315.62 97.03 o 3 14 0 126.74 51.33 32.24 o 4 14 0 982.75 912.78 138.90 o 1 15 0 308.54 306.01 100.51 o 2 15 0 983.56 1150.40 195.41 o 3 15 0 2126.38 2150.56 378.45 o 0 16 0 3041.43 3306.68 985.08 o 1 16 0 16.13 22.40 42.06 o 2 0 1 654.65 493.82 24.85 o 3 0 1 7646.84 7695.52 200.88 o 4 0 1 6455.99 6081.71 103.29 o 5 0 1 1445.76 1306.58 65.82 o 6 0 1 6279.71 6421.84 322.06 o 7 0 1 5.33 22.83 20.06 o -7 1 1 8515.45 7287.70 537.89 o -6 1 1 1777.08 1796.33 137.85 o -5 1 1 20494.28 18687.19 492.67 o -4 1 1 15209.91 14166.07 359.04 o -3 1 1 627.81 500.28 29.80 o -2 1 1 3138.94 3509.15 96.80 o 2 1 1 2894.86 3269.21 102.41 o 3 1 1 999.97 898.62 33.86 o 4 1 1 15279.98 15126.76 209.46 o 5 1 1 23810.05 21709.83 332.92 o -8 2 1 212.42 284.71 117.27 o -7 2 1 1823.98 1798.26 273.62 o -6 2 1 386.82 229.62 71.94 o -5 2 1 1296.03 1242.67 87.51 o -4 2 1 7362.17 7250.26 151.47 o -3 2 1 8714.59 8599.61 202.70 o -2 2 1 1835.07 1934.19 96.22 o -1 2 1 4048.37 4434.08 164.44 o 1 2 1 3435.29 3574.12 79.16 o 2 2 1 2237.58 2538.53 82.93 o 3 2 1 9798.98 9952.66 196.63 o 4 2 1 8037.20 8042.64 178.45 o 5 2 1 1189.20 1189.82 82.77 o 6 2 1 276.81 223.48 60.16 o -8 3 1 281.20 208.77 74.80 o -7 3 1 390.26 631.17 164.69 o -6 3 1 2720.29 2823.59 222.29 o -5 3 1 4597.53 4411.67 174.50 o -4 3 1 3076.51 2884.43 91.21 o -3 3 1 24296.39 23260.60 448.22 o -2 3 1 13109.32 13073.14 153.12 o 0 3 1 4874.47 5251.00 85.99 o 2 3 1 12455.08 12034.47 195.11 o 3 3 1 24660.70 24008.73 385.29 o 4 3 1 2833.72 2866.36 91.06 o 5 3 1 4691.85 4777.45 207.35 o 6 3 1 2737.14 2469.59 276.15 o -8 4 1 1313.02 1548.23 234.59 o -7 4 1 1246.99 1457.14 253.80 o -6 4 1 3042.80 3148.50 198.64 o -5 4 1 5341.50 4748.53 190.07 o -4 4 1 10623.86 10906.49 241.79 o -3 4 1 261.04 274.46 22.21 o -2 4 1 7866.10 7476.86 144.79 o -1 4 1 14489.34 14439.07 155.60 o 0 4 1 5614.76 5583.40 94.33 o 1 4 1 14064.41 13908.82 156.07 o 2 4 1 8546.25 8140.39 161.72 o 3 4 1 176.46 192.24 18.62 o 4 4 1 11970.89 12458.98 233.10 o 5 4 1 5536.68 5078.26 162.47 o 6 4 1 3258.63 3449.60 178.06 o -9 5 1 1420.59 858.41 221.87 o -8 5 1 1301.18 1620.11 212.40 o -7 5 1 1830.62 1697.42 278.39 o -6 5 1 726.92 715.04 84.85 o -5 5 1 8022.74 7353.70 248.29 o -4 5 1 8293.19 7382.12 188.58 o -3 5 1 18324.67 17227.42 224.23 o -2 5 1 211.03 133.95 14.59 o -1 5 1 1007.57 1016.51 42.87 o 0 5 1 2139.76 2099.59 62.71 o 1 5 1 1201.41 1176.85 49.89 o 2 5 1 416.93 301.58 21.50 o 3 5 1 18533.01 18381.20 239.30 o 4 5 1 8310.21 7786.91 212.98 o 5 5 1 7003.53 6811.39 196.89 o 6 5 1 640.73 585.87 76.48 o -9 6 1 862.22 857.11 224.01 o -8 6 1 119.04 112.70 77.65 o -7 6 1 752.92 609.18 102.09 o -6 6 1 4296.18 4351.72 217.43 o -5 6 1 3162.11 3119.67 168.75 o -4 6 1 1158.82 1070.09 82.72 o -3 6 1 17483.40 17372.96 272.67 o -2 6 1 6403.59 6048.68 117.38 o -1 6 1 3341.78 3354.86 81.56 o 0 6 1 806.55 809.99 40.22 o 1 6 1 2918.93 2929.06 77.34 o 2 6 1 6408.28 5807.63 125.27 o 3 6 1 20332.42 20344.72 259.15 o 4 6 1 1193.08 1040.82 81.78 o 5 6 1 2625.78 2704.66 129.64 o 6 6 1 4220.07 3930.58 235.97 o 7 6 1 864.35 1201.44 256.31 o -8 7 1 1183.39 1275.45 266.23 o -7 7 1 3835.68 3380.59 294.55 o -6 7 1 654.30 599.05 83.54 o -5 7 1 4172.93 3633.07 219.18 o -4 7 1 1768.82 1917.74 107.94 o -3 7 1 78.63 88.56 20.43 o -2 7 1 13736.30 14170.99 202.40 o -1 7 1 11513.50 11474.51 184.04 o 0 7 1 235.52 217.65 20.59 o 1 7 1 13349.50 13645.86 195.62 o 2 7 1 12628.90 12982.41 198.60 o 3 7 1 179.57 135.24 23.06 o 4 7 1 1221.60 1376.36 90.23 o 5 7 1 3961.70 3410.98 166.20 o 6 7 1 637.57 637.44 75.75 o 7 7 1 4217.66 4405.74 352.24 o -8 8 1 1410.50 1543.82 299.72 o -7 8 1 1884.62 1673.95 288.86 o -6 8 1 252.31 217.77 60.09 o -5 8 1 4305.91 3952.16 238.61 o -4 8 1 770.65 720.12 74.88 o -3 8 1 4100.68 3977.44 140.36 o -2 8 1 5038.29 4841.53 127.65 o -1 8 1 830.83 877.37 49.19 o 0 8 1 1968.67 1821.42 67.64 o 1 8 1 958.04 1041.58 53.95 o 2 8 1 5684.09 5625.16 138.33 o 3 8 1 4992.52 4959.74 172.12 o 4 8 1 788.21 723.77 69.04 o 5 8 1 4088.18 3811.93 183.23 o 6 8 1 175.05 142.66 41.66 o 7 8 1 1854.72 2236.14 260.93 o -7 9 1 871.31 605.31 200.67 o -6 9 1 2450.39 2595.87 165.73 o -5 9 1 1016.63 1023.02 109.77 o -4 9 1 921.78 1175.82 111.73 o -3 9 1 206.94 294.11 42.90 o -2 9 1 4093.23 3795.11 122.28 o -1 9 1 17008.66 17720.52 233.28 o 0 9 1 3436.58 3645.85 114.63 o 1 9 1 15889.69 17094.60 247.52 o 2 9 1 4414.74 4027.03 124.77 o 3 9 1 285.15 344.84 46.80 o 4 9 1 1160.61 1392.51 109.54 o 5 9 1 1075.42 1081.72 92.43 o 6 9 1 2456.75 2320.05 432.92 o 7 9 1 777.48 312.71 255.34 o -7 10 1 1186.39 1054.17 277.94 o -6 10 1 4033.73 3877.80 233.62 o -5 10 1 230.32 215.15 58.90 o -4 10 1 1001.30 889.08 117.06 o -3 10 1 3205.11 3126.56 183.76 o -2 10 1 982.66 866.29 65.30 o -1 10 1 230.71 212.47 29.81 o 0 10 1 45.12 148.11 27.77 o 1 10 1 257.04 244.02 34.07 o 2 10 1 893.24 869.34 70.41 o 3 10 1 3033.83 3020.58 147.77 o 4 10 1 1403.11 1288.23 100.82 o 5 10 1 212.11 210.76 52.31 o 6 10 1 4298.89 4772.51 369.84 o -6 11 1 1378.74 1411.29 239.35 o -5 11 1 1820.60 1859.05 182.69 o -4 11 1 750.52 723.78 85.61 o -3 11 1 5507.95 6014.37 304.99 o -2 11 1 2576.13 2343.64 143.53 o -1 11 1 3391.37 3437.80 127.48 o 0 11 1 1701.34 1745.59 96.34 o 1 11 1 3337.03 3291.66 154.61 o 2 11 1 2440.57 2374.19 133.49 o 3 11 1 5074.77 5824.87 263.12 o 4 11 1 696.90 727.84 96.17 o 5 11 1 1683.64 1664.72 151.68 o 6 11 1 1363.12 1024.83 661.19 o 7 11 1 1967.74 2234.23 428.75 o -7 12 1 567.34 174.84 116.32 o -6 12 1 179.38 183.72 61.88 o -5 12 1 1050.15 1155.79 169.79 o -4 12 1 46.26 36.78 21.65 o -3 12 1 459.93 520.19 73.41 o -2 12 1 1976.75 1871.95 129.25 o -1 12 1 303.48 319.87 45.91 o 0 12 1 2430.15 2391.82 127.94 o 1 12 1 288.16 329.13 47.89 o 2 12 1 1730.98 1777.75 121.83 o 3 12 1 359.23 378.48 63.11 o 4 12 1 49.22 44.20 21.19 o 5 12 1 1063.78 1239.34 271.69 o 6 12 1 153.76 70.55 72.52 o -6 13 1 279.37 93.57 79.65 o -5 13 1 1775.06 1713.18 266.91 o -4 13 1 389.28 413.12 88.86 o -3 13 1 2498.37 2684.42 194.66 o -2 13 1 2283.16 2379.63 181.20 o -1 13 1 1736.62 2107.04 151.84 o 0 13 1 542.85 515.15 61.78 o 1 13 1 2484.85 2637.42 142.61 o 2 13 1 2241.54 2349.61 222.95 o 3 13 1 2212.04 2612.31 269.52 o 4 13 1 561.19 615.69 133.37 o 5 13 1 1551.82 1239.93 544.88 o -4 14 1 463.15 532.57 102.94 o -3 14 1 1902.40 1798.80 228.41 o -2 14 1 777.05 943.68 165.41 o -1 14 1 1416.72 1319.57 159.59 o 0 14 1 883.52 743.41 105.69 o 1 14 1 1627.71 1590.52 154.97 o 2 14 1 637.39 950.81 170.81 o 3 14 1 1550.11 1568.34 218.85 o 4 14 1 430.04 427.90 114.77 o -3 15 1 97.81 123.26 89.68 o -2 15 1 82.73 159.28 71.60 o -1 15 1 1951.27 2467.75 283.31 o 0 15 1 835.21 1079.92 134.48 o 1 15 1 2029.76 2936.86 320.91 o 2 15 1 39.21 186.78 80.11 o 3 15 1 189.04 257.99 132.66 o -1 16 1 1226.23 1458.35 338.49 o 0 16 1 139.48 4.31 16.96 o 3 0 2 13395.86 15823.89 396.20 o 4 0 2 890.21 576.19 50.65 o 5 0 2 2499.57 2356.55 107.28 o 6 0 2 327.44 812.39 169.32 o -7 1 2 2440.07 2897.97 368.28 o -5 1 2 7661.20 7797.08 189.87 o -4 1 2 1641.60 1465.63 71.45 o -3 1 2 1352.91 1460.72 96.66 o 3 1 2 1495.89 1530.02 122.60 o 4 1 2 2035.61 1914.77 80.47 o 5 1 2 7143.00 7225.40 226.61 o 6 1 2 1667.18 1425.68 212.51 o 7 1 2 2919.64 2967.28 338.50 o -7 2 2 799.91 1096.94 229.40 o -6 2 2 10173.46 8835.52 264.06 o -5 2 2 2947.15 2939.46 120.92 o -4 2 2 16514.93 14983.82 336.07 o -3 2 2 8030.23 8339.21 202.07 o -2 2 2 19468.41 21130.07 447.35 o 2 2 2 16413.85 19347.38 627.74 o 3 2 2 8415.28 9779.45 319.49 o 4 2 2 18140.44 18245.78 359.19 o 5 2 2 2982.10 2881.36 118.59 o 6 2 2 9696.80 9396.10 526.44 o 7 2 2 915.99 1149.09 215.63 o -7 3 2 1353.48 1327.38 173.38 o -6 3 2 3921.56 3908.38 219.05 o -5 3 2 1263.30 1154.49 72.48 o -4 3 2 9214.83 8814.59 254.28 o -3 3 2 2417.94 2638.45 123.97 o -2 3 2 17876.00 19790.34 415.40 o -1 3 2 10002.83 11001.35 449.73 o 1 3 2 9002.21 9810.44 420.32 o 2 3 2 16320.06 19370.31 443.61 o 3 3 2 2368.06 2655.76 174.75 o 4 3 2 8249.90 8656.09 245.91 o 5 3 2 1216.74 1214.27 107.32 o 6 3 2 3890.29 3976.79 364.83 o 7 3 2 1433.77 1424.06 247.54 o -7 4 2 3922.42 4060.98 309.74 o -6 4 2 3415.07 2769.29 190.77 o -5 4 2 876.63 877.40 77.61 o -4 4 2 4687.68 3549.00 181.03 o -3 4 2 11895.47 12581.42 329.01 o -2 4 2 6690.44 6995.72 196.99 o -1 4 2 7351.73 7535.29 224.36 o 0 4 2 11992.95 14023.77 487.70 o 1 4 2 6062.33 6522.87 179.62 o 2 4 2 7151.90 6999.54 235.78 o 3 4 2 14494.62 16216.80 368.39 o 4 4 2 5112.90 4413.81 151.26 o 5 4 2 643.49 695.05 86.22 o 6 4 2 3789.01 3138.67 244.01 o 7 4 2 4104.18 4033.50 432.06 o -7 5 2 1529.67 1488.79 191.44 o -6 5 2 1879.43 1868.03 139.14 o -5 5 2 4948.34 4638.41 182.67 o -4 5 2 8583.29 8142.20 175.29 o -3 5 2 592.89 503.29 48.48 o -2 5 2 1699.58 1687.34 88.47 o -1 5 2 9969.42 10708.48 190.25 o 0 5 2 23234.10 24034.29 480.95 o 1 5 2 8318.27 8964.91 237.81 o 2 5 2 1498.88 1585.89 86.28 o 3 5 2 644.63 600.65 58.52 o 4 5 2 8442.09 8725.76 261.44 o 5 5 2 4335.84 4502.30 201.49 o 6 5 2 1761.30 1859.24 160.48 o -7 6 2 161.29 342.13 77.33 o -6 6 2 122.53 65.77 21.75 o -5 6 2 422.55 257.11 48.73 o -4 6 2 4542.86 4136.93 154.28 o -3 6 2 5027.28 4287.25 123.63 o -2 6 2 26644.78 26752.02 371.42 o -1 6 2 1061.57 958.11 59.72 o 0 6 2 32639.22 34416.01 1921.46 o 1 6 2 823.56 827.38 52.91 o 2 6 2 29661.05 30418.86 377.26 o 3 6 2 4831.35 4270.04 139.93 o 4 6 2 3902.73 3692.83 177.61 o 5 6 2 466.02 291.88 53.37 o 6 6 2 118.98 95.69 37.36 o 7 6 2 120.52 351.62 141.61 o -7 7 2 3537.67 2943.49 302.16 o -6 7 2 3388.63 3505.82 181.36 o -5 7 2 3944.94 3937.17 179.53 o -4 7 2 1244.26 1047.39 87.04 o -3 7 2 332.33 260.70 31.93 o -2 7 2 5880.49 5528.29 149.46 o -1 7 2 11472.54 10874.98 213.90 o 0 7 2 2076.72 2180.18 103.83 o 1 7 2 10178.36 9926.73 194.55 o 2 7 2 6117.18 5820.39 143.64 o 3 7 2 406.24 356.64 38.30 o 4 7 2 1299.20 1302.93 110.54 o 5 7 2 3240.92 3223.86 309.25 o 6 7 2 3127.75 3511.69 271.24 o 7 7 2 4120.90 5039.77 390.74 o -7 8 2 790.80 460.50 112.34 o -6 8 2 2477.83 2374.63 171.17 o -5 8 2 653.36 741.84 80.67 o -4 8 2 8185.83 7468.38 242.93 o -3 8 2 5657.52 5317.38 204.97 o -2 8 2 3807.03 4299.55 131.72 o -1 8 2 5803.84 5699.86 152.07 o 0 8 2 651.28 908.72 54.89 o 1 8 2 5808.67 5994.29 149.76 o 2 8 2 3502.98 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