data_2105904 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.8849 _cell_length_b 11.0496 _cell_length_c 11.6158 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7034 _cod_data_source_file xk5015cmpd_3_102.6_kbarsup32.hkl _cod_data_source_block cmpd_3_102.6_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3PDBR4 in P2(1)2(1)2(1) I19 102.6 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.20 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 4 0 0 1484.55 1584.93 37.05 o 6 0 0 2725.59 1889.39 143.26 o 1 1 0 1104.82 1063.42 23.96 o 2 1 0 584.05 524.97 11.15 o 3 1 0 2047.80 2065.10 32.25 o 4 1 0 18672.14 18903.46 279.23 o 5 1 0 818.15 773.62 29.23 o 6 1 0 3434.36 3122.39 105.28 o 7 1 0 6013.79 5732.28 714.02 o 0 2 0 221.37 218.31 6.77 o 2 2 0 20647.74 22231.70 1123.07 o 3 2 0 10284.97 10538.58 165.98 o 4 2 0 7683.91 7290.29 124.50 o 5 2 0 3278.57 3454.69 71.74 o 6 2 0 3844.04 3471.50 94.05 o 7 2 0 2016.39 2136.27 174.51 o 2 3 0 7572.61 7310.12 120.65 o 3 3 0 4910.04 4947.81 98.67 o 4 3 0 1914.63 2161.90 52.01 o 5 3 0 54.38 71.70 8.83 o 6 3 0 577.49 381.63 23.86 o 7 3 0 1.14 39.71 14.36 o 8 3 0 9929.09 9378.88 564.75 o 0 4 0 5220.43 5160.33 98.26 o 1 4 0 17225.47 17585.86 257.67 o 2 4 0 10364.21 10255.71 161.53 o 3 4 0 17739.99 18493.09 338.27 o 4 4 0 17907.04 16404.50 302.95 o 5 4 0 3086.68 3545.61 81.63 o 6 4 0 91.17 194.15 15.26 o 7 4 0 91.36 170.10 27.03 o 8 4 0 480.24 357.22 67.89 o 1 5 0 43.38 42.26 3.24 o 2 5 0 28489.84 27813.97 560.36 o 3 5 0 4913.10 4874.90 101.29 o 4 5 0 219.51 182.08 12.65 o 5 5 0 2149.31 2301.00 60.15 o 6 5 0 954.85 903.78 35.06 o 7 5 0 3395.94 3787.10 110.14 o 8 5 0 1910.69 1659.07 108.31 o 0 6 0 23723.76 24636.38 473.30 o 1 6 0 791.58 674.09 15.66 o 2 6 0 11116.12 11288.08 170.64 o 4 6 0 1865.39 1916.09 51.71 o 5 6 0 3604.26 3111.76 76.66 o 6 6 0 123.61 184.16 19.56 o 7 6 0 996.67 1336.64 56.14 o 8 6 0 46.25 -13.93 32.81 o 9 6 0 3023.34 3248.22 274.03 o 1 7 0 7559.46 7601.04 108.13 o 2 7 0 16249.79 16529.30 261.56 o 3 7 0 2599.04 2422.45 56.51 o 4 7 0 964.41 1104.41 37.00 o 5 7 0 480.66 434.22 23.06 o 6 7 0 56.70 67.16 12.50 o 7 7 0 285.47 415.44 33.29 o 8 7 0 72.89 86.69 30.43 o 0 8 0 3644.29 4528.97 96.14 o 1 8 0 853.76 920.27 21.80 o 2 8 0 258.31 200.99 11.57 o 3 8 0 2279.36 1930.49 53.17 o 4 8 0 398.64 446.45 22.95 o 5 8 0 349.25 308.54 20.26 o 6 8 0 20953.77 21604.46 438.47 o 7 8 0 137.35 141.06 24.06 o 8 8 0 1897.52 1879.90 183.99 o 1 9 0 6719.12 6538.27 110.08 o 2 9 0 4886.11 4492.07 94.21 o 3 9 0 2473.80 2701.04 69.58 o 4 9 0 40.22 45.69 9.62 o 5 9 0 860.09 931.53 37.43 o 6 9 0 1684.28 1402.25 122.25 o 7 9 0 14.45 22.43 15.86 o 0 10 0 4273.60 4513.35 108.27 o 1 10 0 5225.63 5160.72 96.86 o 2 10 0 1018.21 1112.99 37.43 o 3 10 0 608.96 662.96 29.72 o 5 10 0 5514.71 6162.77 159.89 o 6 10 0 1138.99 1098.94 73.44 o 7 10 0 1909.37 1451.15 89.88 o 1 11 0 620.44 631.83 27.04 o 2 11 0 7415.27 7879.85 177.53 o 3 11 0 2350.35 2311.86 65.99 o 4 11 0 636.34 664.89 37.03 o 5 11 0 248.43 267.56 29.60 o 6 11 0 47.34 26.46 17.06 o 0 12 0 1205.48 944.54 62.21 o 1 12 0 329.42 266.63 21.11 o 2 12 0 7428.63 8576.13 209.23 o 3 12 0 2422.80 2051.22 79.76 o 4 12 0 4848.46 5426.89 180.79 o 5 12 0 991.18 790.74 52.91 o 1 13 0 3715.43 3218.39 231.40 o 2 13 0 302.81 458.67 34.55 o 3 13 0 379.89 253.10 29.66 o 4 13 0 3026.75 2892.45 116.56 o 5 13 0 644.42 287.96 67.34 o 0 14 0 1941.91 2054.19 188.52 o 1 14 0 1925.49 1935.52 127.57 o 3 14 0 10.58 1.82 12.61 o 4 14 0 666.22 713.01 109.71 o 1 15 0 15.41 -45.73 38.20 o 2 15 0 159.66 185.64 58.30 o 2 0 1 733.20 682.84 17.17 o 3 0 1 4186.11 4776.31 105.25 o 4 0 1 5544.52 5364.39 92.60 o 5 0 1 5177.49 4595.29 94.55 o 6 0 1 7353.65 7789.61 256.02 o -6 1 1 1704.03 1559.04 65.78 o -5 1 1 16784.18 16022.55 293.84 o -4 1 1 17345.47 17369.62 321.78 o -3 1 1 314.04 269.86 11.05 o -2 1 1 2340.13 2610.61 58.21 o 2 1 1 2149.21 2324.19 62.45 o 3 1 1 572.49 460.15 14.23 o 4 1 1 17159.53 17478.86 266.96 o 5 1 1 19728.79 18862.38 368.66 o 6 1 1 1736.58 1951.81 109.50 o 7 1 1 8098.10 7331.12 311.54 o -7 2 1 2949.01 2727.22 208.34 o -6 2 1 343.49 336.36 26.36 o -5 2 1 4163.14 3967.05 85.19 o -4 2 1 8348.49 7998.99 220.73 o -3 2 1 13094.26 12791.09 250.53 o -2 2 1 1117.88 1097.04 34.73 o -1 2 1 4909.90 5272.23 126.08 o 1 2 1 4047.99 4269.16 93.12 o 2 2 1 1374.68 1339.77 32.46 o 3 2 1 14941.33 14850.79 257.34 o 4 2 1 9018.42 9318.95 133.33 o 5 2 1 4034.63 3894.24 84.40 o 6 2 1 183.45 167.03 19.05 o 7 2 1 2542.11 2390.06 166.67 o -7 3 1 1980.83 2375.38 138.49 o -6 3 1 4014.85 4242.27 111.90 o -5 3 1 4682.57 4856.29 111.26 o -4 3 1 2023.03 1837.79 56.59 o -3 3 1 25405.17 26242.17 597.18 o -2 3 1 14444.53 14835.44 312.01 o 0 3 1 4493.89 4357.01 78.11 o 2 3 1 13514.67 13927.99 294.02 o 3 3 1 25796.33 25818.24 535.69 o 4 3 1 1697.48 1703.42 42.38 o 5 3 1 4782.35 4764.94 105.96 o 6 3 1 4127.83 4267.49 148.01 o 7 3 1 1852.51 2349.21 126.81 o 8 3 1 602.84 454.83 68.00 o -8 4 1 1831.30 2103.58 192.23 o -7 4 1 3931.05 4158.32 165.69 o -6 4 1 2911.03 2981.77 80.06 o -5 4 1 2104.20 2139.32 59.98 o -4 4 1 7251.97 7335.12 146.06 o -3 4 1 1083.23 1020.04 35.76 o -2 4 1 10150.85 9940.50 173.45 o -1 4 1 14448.73 14182.98 218.83 o 0 4 1 9076.75 9253.56 152.24 o 1 4 1 13863.79 12729.58 267.85 o 2 4 1 11286.20 10504.58 239.46 o 3 4 1 1058.70 1060.48 32.90 o 4 4 1 8070.57 8150.38 180.94 o 5 4 1 1993.78 1974.19 52.76 o 6 4 1 3183.43 3117.15 89.44 o 7 4 1 4695.03 4866.87 186.96 o 8 4 1 1426.94 1382.16 277.53 o -8 5 1 1529.85 1835.83 177.41 o -7 5 1 1615.20 1547.24 65.96 o -6 5 1 1352.73 1328.55 47.27 o -5 5 1 10428.47 10335.57 218.36 o -4 5 1 7037.54 6552.79 133.69 o -3 5 1 16031.31 15666.04 267.86 o -2 5 1 146.01 171.44 8.22 o -1 5 1 778.38 732.21 17.00 o 0 5 1 1790.11 1742.74 32.96 o 1 5 1 912.69 860.43 20.55 o 2 5 1 257.10 228.61 10.24 o 3 5 1 16522.84 16475.45 265.18 o 4 5 1 6924.56 6509.19 133.07 o 5 5 1 9367.81 9039.90 180.38 o 6 5 1 1263.08 1276.76 46.05 o 7 5 1 2194.28 2244.66 94.07 o 8 5 1 1469.40 1606.25 112.06 o -8 6 1 270.14 345.34 73.43 o -7 6 1 2970.94 2777.94 89.27 o -6 6 1 7128.20 7639.70 242.37 o -5 6 1 2622.56 2619.14 72.49 o -4 6 1 898.97 726.92 27.97 o -3 6 1 14433.19 14186.21 266.51 o -2 6 1 4752.76 4551.91 72.51 o -1 6 1 1778.30 1761.83 33.32 o 0 6 1 791.51 820.96 20.20 o 1 6 1 1555.95 1592.70 33.69 o 2 6 1 4781.28 4467.70 76.42 o 3 6 1 15921.09 15773.66 274.91 o 4 6 1 963.60 864.55 30.95 o 5 6 1 2674.10 2668.58 68.65 o 6 6 1 6983.87 7288.83 194.63 o 7 6 1 3655.94 3585.23 132.09 o 8 6 1 306.42 318.25 50.02 o 9 6 1 1438.04 1072.39 139.74 o -7 7 1 3302.84 3137.99 108.33 o -6 7 1 875.11 848.38 38.00 o -5 7 1 1667.06 1423.73 48.97 o -4 7 1 2147.70 2276.11 64.53 o -3 7 1 361.97 310.69 17.27 o -2 7 1 13112.25 13537.04 208.70 o -1 7 1 16483.92 16546.09 222.19 o 0 7 1 202.10 262.84 10.61 o 1 7 1 18876.17 18706.16 284.40 o 2 7 1 12246.29 12217.03 197.39 o 3 7 1 757.72 665.65 25.84 o 4 7 1 1586.27 1684.03 48.69 o 5 7 1 1595.83 1366.19 44.63 o 6 7 1 932.16 932.38 39.97 o 7 7 1 3491.34 3268.21 125.21 o 8 7 1 1781.96 2206.93 142.96 o -7 8 1 102.60 159.07 24.75 o -6 8 1 35.41 20.86 10.33 o -5 8 1 11569.59 11937.99 253.70 o -4 8 1 438.97 428.41 23.98 o -3 8 1 6098.64 5898.66 133.81 o -2 8 1 5721.79 5499.10 93.08 o -1 8 1 159.44 190.66 9.48 o 0 8 1 26.08 27.56 4.93 o 1 8 1 246.85 276.83 12.31 o 2 8 1 5801.72 5509.21 98.61 o 3 8 1 7192.00 7321.95 150.84 o 4 8 1 473.14 423.14 22.21 o 5 8 1 10925.55 11172.51 239.25 o 6 8 1 43.13 24.58 10.90 o 7 8 1 103.98 167.03 29.91 o 8 8 1 1203.32 1173.74 140.01 o -8 9 1 105.03 0.00 22.93 o -7 9 1 376.46 279.68 31.97 o -6 9 1 2741.72 2873.26 97.42 o -5 9 1 1673.73 1877.39 61.47 o -4 9 1 1038.72 1076.86 41.89 o -3 9 1 333.87 480.79 30.21 o -2 9 1 6410.49 6026.19 120.13 o -1 9 1 15323.88 16307.71 261.76 o 0 9 1 2476.40 2605.82 50.02 o 1 9 1 14561.72 15269.78 244.46 o 2 9 1 6880.83 6694.65 139.53 o 3 9 1 405.32 495.29 25.84 o 4 9 1 1611.57 1585.53 53.11 o 5 9 1 1927.96 1997.60 63.93 o 6 9 1 2615.15 3080.45 105.89 o 7 9 1 339.63 243.30 35.52 o -7 10 1 2710.57 2668.49 161.43 o -6 10 1 3040.67 2666.46 108.12 o -5 10 1 40.20 26.46 10.57 o -4 10 1 2506.05 2648.71 77.26 o -3 10 1 2880.82 2960.27 81.66 o -2 10 1 1910.57 2069.89 58.06 o -1 10 1 524.80 512.72 21.76 o 0 10 1 32.34 29.48 6.42 o 1 10 1 600.57 530.46 22.10 o 2 10 1 1754.49 1993.38 56.45 o 3 10 1 2657.74 2721.32 76.74 o 4 10 1 2604.88 2665.44 77.27 o 5 10 1 42.44 20.27 11.36 o 6 10 1 3232.66 2957.32 168.53 o 7 10 1 2172.87 2504.00 216.97 o -6 11 1 842.61 851.36 78.31 o -5 11 1 2308.16 2250.67 95.71 o -4 11 1 975.34 907.51 43.62 o -3 11 1 5402.21 6027.48 143.97 o -2 11 1 947.60 953.71 39.64 o -1 11 1 3661.90 3808.17 89.67 o 0 11 1 2910.05 2917.35 70.74 o 1 11 1 3637.07 3472.56 77.42 o 2 11 1 987.65 1022.45 41.33 o 3 11 1 4982.40 5669.75 136.93 o 4 11 1 1078.94 1035.46 70.48 o 5 11 1 2347.06 2061.29 168.44 o 6 11 1 829.75 944.41 76.12 o -5 12 1 330.07 395.42 62.71 o -4 12 1 420.33 555.19 41.97 o -3 12 1 362.22 414.51 29.41 o -2 12 1 1225.59 1161.46 50.23 o -1 12 1 1057.58 1115.74 48.17 o 0 12 1 2373.18 2310.34 76.77 o 1 12 1 1027.20 1192.94 46.77 o 2 12 1 1087.52 1083.55 44.55 o 3 12 1 393.82 466.58 31.12 o 4 12 1 429.48 536.54 42.04 o 5 12 1 298.39 324.37 33.34 o -4 13 1 465.17 380.99 50.81 o -3 13 1 3177.55 3229.20 324.62 o -2 13 1 2100.00 2240.57 135.41 o -1 13 1 2678.24 2926.78 132.43 o 0 13 1 881.16 1003.49 52.29 o 1 13 1 3864.75 3088.93 403.35 o 2 13 1 1931.81 1889.64 97.41 o 3 13 1 2804.63 2848.56 145.43 o 4 13 1 616.28 627.24 67.20 o -3 14 1 2538.54 2242.52 198.52 o -2 14 1 211.05 243.89 58.24 o -1 14 1 1995.82 2040.82 168.36 o 0 14 1 4110.94 3611.82 404.42 o 3 14 1 2038.66 2063.67 136.91 o 4 14 1 535.20 641.36 103.63 o -2 15 1 56.83 76.63 44.08 o -1 15 1 1503.53 1620.91 270.33 o 3 0 2 17124.18 18373.45 666.16 o 4 0 2 1735.38 1418.86 50.01 o 5 0 2 224.82 261.09 14.14 o 6 0 2 198.95 414.15 40.45 o -6 1 2 1608.96 1468.42 74.91 o -5 1 2 9033.43 9315.43 205.77 o -4 1 2 3073.51 2975.20 88.98 o -3 1 2 3417.72 3476.47 144.83 o 3 1 2 3484.57 3616.16 122.45 o 4 1 2 4213.52 4038.68 104.80 o 5 1 2 8534.68 8691.63 209.71 o 6 1 2 1278.27 1217.94 77.58 o 7 1 2 2774.55 2351.81 185.80 o -7 2 2 473.69 540.77 78.17 o -6 2 2 10928.60 10437.25 407.70 o -5 2 2 3213.61 3312.00 93.96 o -4 2 2 14683.94 14606.84 336.53 o -3 2 2 8065.10 8211.17 388.85 o 2 2 2 20990.30 21221.99 1084.58 o 3 2 2 8365.46 8242.98 257.78 o 4 2 2 15745.26 15680.63 405.32 o 5 2 2 3255.16 3398.42 110.58 o 6 2 2 11018.28 10716.50 298.05 o 7 2 2 574.62 631.43 85.31 o -7 3 2 532.38 616.46 60.72 o -6 3 2 3710.13 3574.10 139.81 o -5 3 2 1939.54 1965.07 73.77 o -4 3 2 7057.28 7648.73 172.53 o -3 3 2 3169.49 3175.29 98.73 o -2 3 2 11278.49 12553.28 464.93 o -1 3 2 8272.71 8522.41 320.34 o 1 3 2 7392.94 7607.38 752.67 o 2 3 2 10410.28 11297.94 421.69 o 3 3 2 3180.55 3227.76 115.33 o 4 3 2 6438.46 6916.04 143.80 o 5 3 2 1704.53 1725.61 60.05 o 6 3 2 3151.61 3182.78 110.70 o 7 3 2 721.15 863.78 58.84 o 8 3 2 3109.44 2674.45 224.49 o -7 4 2 3786.26 3879.51 194.53 o -6 4 2 1987.34 1390.42 131.00 o -5 4 2 374.87 580.73 28.69 o -4 4 2 3174.36 2809.63 69.36 o -3 4 2 10799.80 11334.06 271.28 o -2 4 2 6948.13 6975.19 172.31 o -1 4 2 10692.12 11120.81 336.58 o 0 4 2 11900.86 12813.66 383.60 o 1 4 2 9100.50 9374.67 248.56 o 2 4 2 7510.73 6992.81 175.99 o 3 4 2 13458.16 12954.43 544.41 o 4 4 2 3486.28 2957.62 97.51 o 5 4 2 368.30 485.06 28.40 o 6 4 2 2276.61 1833.68 82.06 o 7 4 2 3924.57 4111.55 225.43 o 8 4 2 964.45 922.22 119.54 o -7 5 2 680.06 696.81 54.28 o -6 5 2 2048.79 1946.62 72.20 o -5 5 2 5486.62 5576.51 138.72 o -4 5 2 18002.52 17474.74 377.48 o -3 5 2 351.23 328.59 16.29 o -2 5 2 3883.34 3908.24 93.66 o -1 5 2 8259.42 8244.25 255.65 o 0 5 2 21706.92 21520.08 550.01 o 1 5 2 7228.45 7487.61 166.74 o 2 5 2 3745.19 3830.69 93.30 o 3 5 2 361.56 339.09 16.42 o 4 5 2 16999.71 16061.86 347.76 o 5 5 2 4799.25 5071.21 140.62 o 6 5 2 2506.46 2446.76 84.42 o 7 5 2 949.54 1036.72 58.64 o 8 5 2 415.69 718.98 104.99 o -7 6 2 366.00 532.01 59.01 o -6 6 2 965.62 921.59 46.39 o -5 6 2 1376.76 1136.81 41.76 o -4 6 2 3109.65 3057.90 78.85 o -3 6 2 9735.22 9130.78 193.69 o -2 6 2 25561.15 24954.13 445.08 o -1 6 2 972.67 918.02 40.68 o 0 6 2 27726.42 28520.39 838.66 o 1 6 2 655.20 619.33 23.54 o 2 6 2 28968.68 29115.71 607.97 o 3 6 2 9299.80 8923.99 202.90 o 4 6 2 2480.60 2469.48 70.68 o 5 6 2 1420.11 1239.27 52.06 o 6 6 2 984.67 1038.20 49.66 o 7 6 2 330.01 419.26 42.95 o 8 6 2 3115.85 3411.27 189.82 o -7 7 2 3138.48 3140.46 244.50 o -6 7 2 4191.54 4166.93 128.11 o -5 7 2 3795.95 3690.39 95.59 o -4 7 2 2006.33 1923.41 57.55 o -3 7 2 1305.53 1307.30 41.70 o -2 7 2 4613.68 4678.45 99.36 o -1 7 2 16561.55 16677.54 337.72 o 0 7 2 2731.59 2779.15 60.19 o 1 7 2 14732.41 14787.99 246.23 o 2 7 2 4798.26 4606.79 108.28 o 3 7 2 1190.31 1183.18 43.37 o 4 7 2 1861.20 1837.10 55.72 o 5 7 2 3203.61 3179.86 101.02 o 6 7 2 4461.47 4911.75 145.06 o 7 7 2 3642.54 4035.94 206.46 o 8 7 2 1187.74 1137.37 96.26 o -7 8 2 1587.89 1508.17 154.80 o -6 8 2 2562.32 2534.43 101.81 o -5 8 2 94.17 106.32 14.66 o -4 8 2 7122.93 7096.06 159.35 o -3 8 2 6365.48 6448.87 145.05 o -2 8 2 2658.27 3098.93 78.20 o -1 8 2 4804.37 4648.70 106.20 o 0 8 2 638.37 788.41 25.97 o 1 8 2 4911.10 4667.87 89.05 o 2 8 2 2416.20 2794.16 74.59 o 3 8 2 6844.42 6695.31 155.65 o 4 8 2 6214.70 6046.06 146.54 o 5 8 2 76.43 91.22 15.26 o 6 8 2 2280.43 2310.78 95.67 o 7 8 2 1611.00 1625.24 128.21 o 8 8 2 691.51 684.53 103.93 o -7 9 2 1152.45 1331.54 103.28 o -6 9 2 1821.99 1616.75 124.35 o -5 9 2 3980.36 4085.77 140.64 o -4 9 2 1898.51 2060.74 63.46 o -3 9 2 39.07 18.55 8.86 o -2 9 2 187.48 220.93 15.26 o -1 9 2 2355.29 2319.81 59.69 o 0 9 2 7627.68 7595.50 145.32 o 1 9 2 2666.71 2570.43 60.61 o 2 9 2 120.26 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