data_2105931 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1189 _cell_length_b 11.4718 _cell_length_c 12.2708 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.9042 _cod_data_source_file xk5015cmpd_6_48.8_kbarsup60.hkl _cod_data_source_block cmpd_6_48.8_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3PTI5 in P2(1)2(1)2(1) P = 48.8kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.14 _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 2 0 0 17100.38 16148.19 4051.22 o 4 0 0 17721.22 19357.86 3874.07 o 6 0 0 689.39 636.57 879.47 o 4 1 0 31223.88 30839.77 3787.23 o 5 1 0 248.87 262.13 351.62 o 6 1 0 4963.71 5419.17 1744.93 o 0 2 0 226.90 204.96 298.10 o 2 2 0 28893.63 31692.34 4112.42 o 4 2 0 5397.28 4605.28 1491.77 o 5 2 0 12531.56 12344.54 2480.04 o 6 2 0 1641.79 1745.37 1018.78 o 3 3 0 20083.55 20318.38 3591.29 o 5 3 0 469.88 420.62 478.03 o 6 3 0 39.38 46.90 189.82 o 1 4 0 19958.32 21742.06 4206.71 o 3 4 0 16468.68 16397.32 3003.82 o 4 4 0 33541.64 32281.57 4517.21 o 6 4 0 1671.67 1392.25 1328.14 o 7 4 0 401.88 323.43 632.64 o 2 5 0 52870.25 52476.67 6987.98 o 3 5 0 8346.39 8824.48 2916.86 o 4 5 0 36.10 56.03 151.07 o 5 5 0 2260.68 2104.41 1307.85 o 6 5 0 87.15 38.89 163.94 o 7 5 0 3157.34 3613.49 2121.76 o 0 6 0 24886.07 22981.88 3773.53 o 1 6 0 7453.43 6859.91 1677.93 o 2 6 0 11984.70 10280.25 3056.62 o 3 6 0 4162.96 4219.19 1992.01 o 4 6 0 252.34 192.04 1070.05 o 5 6 0 9186.18 9311.90 2731.02 o 2 7 0 12992.25 13172.77 3667.37 o 3 7 0 5650.19 6110.07 2377.91 o 4 7 0 3051.38 3342.06 1634.85 o 5 7 0 992.85 989.19 879.60 o 6 7 0 461.12 733.77 850.87 o 0 8 0 15285.37 14692.97 3657.89 o 1 8 0 133.63 88.67 206.92 o 2 8 0 306.40 238.22 422.80 o 3 8 0 3138.98 3473.71 1651.79 o 6 8 0 7105.38 8557.66 3209.24 o 1 9 0 2629.30 2876.24 1780.55 o 2 9 0 8353.51 8476.05 2510.86 o 4 9 0 161.52 301.84 504.84 o 5 9 0 183.93 334.64 565.50 o 0 10 0 1614.52 1469.51 2850.62 o 1 10 0 6211.17 4921.34 3564.46 o 2 10 0 216.46 333.56 554.66 o 3 10 0 19.64 27.19 112.35 o 4 10 0 87.69 224.54 453.88 o 1 11 0 231.02 278.79 956.94 o 3 11 0 2269.53 2773.98 1814.29 o 2 12 0 2184.93 3728.80 3513.72 o 2 0 1 17479.09 19079.53 3466.37 o 3 0 1 10400.44 12003.10 6034.29 o 4 0 1 8907.16 8486.60 2320.43 o 5 0 1 14144.23 13314.70 2858.19 o 6 0 1 7771.60 7276.21 1924.52 o 7 0 1 1047.93 1212.28 1952.35 o -6 1 1 2061.24 2212.19 1014.26 o -5 1 1 12827.60 12697.18 2756.66 o -4 1 1 24954.27 25967.46 3777.90 o -2 1 1 2904.24 2600.67 1229.70 o 2 1 1 2033.22 1761.68 1142.52 o 4 1 1 23352.12 24582.96 4333.74 o 5 1 1 13843.62 13605.30 2752.10 o 6 1 1 2033.86 2087.02 1068.54 o -6 2 1 604.63 612.47 641.27 o -5 2 1 3056.79 3136.33 1423.77 o -2 2 1 974.25 1315.07 997.65 o 2 2 1 1005.62 1482.42 1152.72 o 4 2 1 20033.41 22145.54 3958.70 o 5 2 1 3069.52 3275.84 1256.10 o 6 2 1 435.64 365.27 473.79 o -7 3 1 2711.05 3488.56 3367.67 o -5 3 1 8588.95 8662.52 2397.04 o -3 3 1 29128.04 28649.78 3645.48 o -2 3 1 22556.95 24192.79 4175.30 o -1 3 1 70867.52 71102.71 21265.52 o 0 3 1 16137.95 17081.40 3343.12 o 1 3 1 64560.77 59975.25 9514.27 o 2 3 1 23234.22 24919.02 4101.93 o 3 3 1 27945.30 28658.06 4117.12 o 5 3 1 8036.28 8185.99 2504.27 o 7 3 1 2879.63 3334.91 4540.98 o -7 4 1 1168.03 1294.25 1075.12 o -6 4 1 2445.95 2425.86 1601.28 o -4 4 1 9226.76 8706.18 2468.65 o -3 4 1 8397.39 7381.67 1923.52 o -1 4 1 28146.26 30048.57 4173.70 o 0 4 1 16130.45 14125.25 3279.39 o 1 4 1 29666.18 32928.12 5091.29 o 3 4 1 8422.34 8261.72 2629.74 o 4 4 1 9667.17 9727.20 2713.24 o 6 4 1 2829.82 2838.68 1622.93 o 7 4 1 1006.79 1210.95 1118.36 o -7 5 1 239.87 166.23 372.89 o -6 5 1 1671.17 1827.55 1283.24 o -5 5 1 7911.28 7973.97 2934.71 o -4 5 1 12234.26 11681.47 3945.97 o -3 5 1 24544.13 23403.60 4790.58 o -2 5 1 62.62 254.99 508.58 o 2 5 1 207.72 375.10 634.70 o 4 5 1 11486.96 10630.88 3166.30 o 5 5 1 6966.62 6784.01 2712.97 o 6 5 1 1812.36 1978.54 1346.72 o 7 5 1 248.58 277.67 522.10 o -5 6 1 802.66 926.67 991.29 o -3 6 1 14801.16 16147.90 3933.37 o -2 6 1 2855.52 2392.64 1124.31 o -1 6 1 5557.53 5030.04 1575.47 o 0 6 1 8595.80 8162.62 2040.36 o 1 6 1 5171.25 5165.68 1933.08 o 2 6 1 2717.76 2623.24 1536.63 o 3 6 1 15062.00 15940.62 4184.58 o 5 6 1 791.45 782.26 901.34 o -6 7 1 2045.48 2203.57 1395.79 o -5 7 1 2186.83 2074.12 1473.74 o -4 7 1 2330.90 2167.46 1518.16 o -3 7 1 606.49 534.01 752.14 o -2 7 1 18014.51 17759.84 4313.12 o 0 7 1 666.33 696.72 792.85 o 2 7 1 17922.78 16548.63 4100.95 o 3 7 1 748.11 671.32 772.70 o 4 7 1 1938.17 1675.16 1333.54 o 5 7 1 1999.85 1978.19 1436.07 o 6 7 1 2060.17 2183.86 1379.61 o -6 8 1 711.33 779.51 818.93 o -3 8 1 2156.47 2430.74 1593.50 o -2 8 1 8627.93 8275.26 2882.06 o -1 8 1 1057.61 971.79 732.30 o 0 8 1 181.18 159.27 295.17 o 1 8 1 1389.66 1313.68 1024.82 o 2 8 1 8423.79 8150.30 2861.19 o 3 8 1 2125.86 2295.42 1545.51 o 6 8 1 754.41 800.10 826.83 o -5 9 1 1021.24 1151.64 1003.28 o -4 9 1 1496.49 1339.35 1284.66 o -2 9 1 4486.39 4362.21 2262.18 o -1 9 1 14516.66 14948.88 4442.54 o 1 9 1 13744.42 13889.23 3874.40 o 2 9 1 4427.43 4209.77 1896.78 o 4 9 1 1553.13 1492.67 1154.52 o 5 9 1 935.76 1047.28 945.44 o -4 10 1 907.91 1005.28 934.37 o -3 10 1 2843.46 2995.87 1727.55 o -2 10 1 1464.37 1895.16 1360.24 o -1 10 1 690.50 986.72 1613.07 o 0 10 1 156.76 250.75 623.45 o 2 10 1 1518.02 1706.62 1278.21 o 3 10 1 2837.74 2941.35 1597.72 o 4 10 1 1081.21 1123.62 986.64 o -3 11 1 2289.11 3057.65 1739.06 o -1 11 1 2725.40 2312.22 2735.74 o 1 11 1 2582.52 2557.42 3850.95 o 3 11 1 2330.97 2799.19 1816.47 o -2 12 1 1598.65 2294.76 3847.63 o 2 12 1 1590.02 1580.39 3076.54 o 2 0 2 72436.87 69713.83 15979.81 o 4 0 2 84.72 171.66 340.55 o 5 0 2 61.28 92.45 212.81 o 6 0 2 645.01 523.44 619.48 o -6 1 2 2184.69 2144.05 1265.58 o -5 1 2 16198.19 15398.29 3252.91 o -4 1 2 11428.95 11193.82 2793.92 o -2 1 2 9520.98 10525.20 4913.33 o 2 1 2 10305.52 10078.89 6045.06 o 4 1 2 12288.41 11495.43 2670.19 o 5 1 2 13932.30 13181.08 2833.72 o 6 1 2 1894.70 1919.87 1129.34 o -6 2 2 4848.19 4712.84 1991.85 o -5 2 2 2857.89 3042.54 1533.01 o -4 2 2 17658.94 17375.72 3390.02 o -3 2 2 12326.24 11931.10 4031.76 o -2 2 2 57999.52 60982.13 10144.57 o -1 2 2 5069.27 5101.29 6607.61 o 3 2 2 12314.09 11164.79 5141.86 o 4 2 2 20263.46 19448.96 4111.03 o 5 2 2 2817.11 2958.27 1487.91 o 6 2 2 5689.06 6049.71 2262.05 o -7 3 2 255.06 313.74 693.10 o -5 3 2 5141.24 5126.07 2925.66 o -3 3 2 5162.63 6241.44 2604.87 o -2 3 2 14043.09 14276.40 3595.34 o 1 3 2 23050.53 27425.66 14354.01 o 2 3 2 13484.43 15534.48 6071.77 o 3 3 2 5217.88 6017.18 3292.04 o 5 3 2 4893.82 4589.14 3756.63 o 7 3 2 186.31 235.32 505.70 o -7 4 2 4138.70 4352.62 2546.17 o -6 4 2 854.02 1114.85 1325.71 o -5 4 2 237.05 335.35 604.38 o -4 4 2 860.37 870.07 862.03 o -3 4 2 29065.68 32255.12 6918.15 o -2 4 2 7213.85 7107.16 4226.46 o -1 4 2 21755.06 22285.73 8508.95 o 0 4 2 17970.59 13207.71 9943.49 o 2 4 2 7062.32 6239.08 3804.32 o 3 4 2 31118.56 28814.71 4972.84 o 4 4 2 859.45 974.88 941.19 o 5 4 2 218.75 264.83 523.30 o 6 4 2 825.59 1107.58 1075.22 o 7 4 2 4458.86 4920.70 2431.30 o -7 5 2 177.46 201.26 539.45 o -6 5 2 1533.46 1707.62 1633.91 o -5 5 2 6953.85 6536.10 2685.54 o -4 5 2 18086.63 17665.73 4897.44 o -2 5 2 6679.69 6631.48 3467.68 o -1 5 2 16212.10 19486.87 6603.92 o 2 5 2 5969.21 5877.63 3184.97 o 4 5 2 16305.22 14998.49 4456.82 o 5 5 2 6768.57 6418.28 2911.03 o 6 5 2 1548.85 1894.49 1534.91 o 7 5 2 195.26 235.32 520.81 o -3 6 2 5500.83 5478.67 2493.49 o -2 6 2 35578.95 40081.55 11447.60 o -1 6 2 424.78 384.34 715.29 o 1 6 2 570.20 359.44 655.32 o 2 6 2 39190.73 39571.35 7920.91 o 3 6 2 5484.87 5127.50 2601.48 o -6 7 2 2005.64 2353.79 1900.30 o -5 7 2 3386.39 3456.76 1907.42 o -4 7 2 4557.77 5089.48 2361.63 o -3 7 2 1660.07 1686.49 1642.50 o -2 7 2 5948.90 6973.46 3893.46 o 1 7 2 13643.00 12318.48 8713.31 o 2 7 2 5525.68 5012.13 2000.49 o 3 7 2 1722.30 1730.55 1352.97 o 4 7 2 4185.68 4453.94 2399.44 o 5 7 2 3113.81 3033.06 1767.27 o 6 7 2 2369.14 2706.56 1807.36 o -6 8 2 49.45 107.37 381.07 o -4 8 2 2645.25 3211.14 3308.34 o -3 8 2 9617.84 10010.45 3585.01 o -1 8 2 7427.30 7282.88 2615.56 o 0 8 2 46.83 32.22 93.33 o 1 8 2 6771.74 6346.93 2573.75 o 3 8 2 9405.48 8798.89 3332.39 o 4 8 2 2745.10 2995.23 2529.55 o 6 8 2 41.55 154.80 362.90 o -5 9 2 2787.80 3020.99 2472.80 o -4 9 2 1735.32 1699.98 1611.22 o -2 9 2 268.67 249.30 581.50 o -1 9 2 2787.01 2540.75 1876.21 o 0 9 2 6105.58 5337.55 2000.58 o 1 9 2 3195.18 3231.27 1830.37 o 2 9 2 232.52 173.79 583.48 o 4 9 2 1989.32 1938.05 1514.81 o 5 9 2 3080.55 3243.17 1966.01 o -4 10 2 1371.55 1672.23 1580.37 o -3 10 2 1259.23 1354.72 1609.33 o -2 10 2 7705.40 8325.26 3447.36 o 2 10 2 6955.97 6234.35 2957.08 o 3 10 2 1241.35 1521.18 2084.48 o 4 10 2 1414.16 1619.31 1263.20 o -3 11 2 270.20 247.71 666.63 o 3 11 2 303.09 329.30 805.15 o -2 12 2 86.19 195.35 788.37 o 2 12 2 70.47 195.57 1059.45 o 3 0 3 23.67 523.04 1447.00 o 4 0 3 4628.69 5264.54 3527.16 o 5 0 3 11779.48 11786.61 3789.77 o 6 0 3 312.98 184.24 448.04 o -6 1 3 3320.45 3081.35 2115.13 o -5 1 3 4536.32 4186.79 2068.98 o -3 1 3 43214.47 42602.54 16703.28 o 3 1 3 43054.73 46543.90 13601.95 o 5 1 3 5025.52 4653.72 2368.19 o 6 1 3 3529.84 3103.73 2422.50 o -7 2 3 2551.01 2489.47 2731.68 o -5 2 3 2981.15 2850.38 2011.15 o -3 2 3 24747.31 22075.70 8429.77 o 3 2 3 26718.66 24515.76 9777.19 o 5 2 3 3081.46 2922.57 2342.46 o 7 2 3 2518.54 2034.67 1699.13 o -7 3 3 720.04 768.21 1517.23 o -6 3 3 2757.55 2796.79 2444.89 o -4 3 3 5119.22 5484.63 3364.58 o -3 3 3 3311.89 3997.94 2904.55 o 3 3 3 2805.74 3019.90 3416.21 o 4 3 3 5135.39 5730.77 3579.38 o 6 3 3 2770.59 2302.98 1801.58 o 7 3 3 823.13 818.78 1279.00 o -7 4 3 220.52 272.19 905.48 o -6 4 3 2163.79 2457.64 2282.55 o -5 4 3 18538.17 19714.11 6601.47 o -4 4 3 2206.50 2107.84 1956.91 o -3 4 3 1212.06 1146.27 1393.78 o -2 4 3 6201.81 7441.36 7545.91 o 2 4 3 6948.37 9728.25 8932.36 o 3 4 3 1127.30 995.06 2708.62 o 4 4 3 2450.92 2270.64 1729.58 o 5 4 3 18274.96 17072.71 4774.89 o 6 4 3 2375.31 2120.18 2660.92 o 7 4 3 159.54 135.72 490.13 o -7 5 3 3299.25 3700.86 3304.99 o -6 5 3 2180.87 2426.35 2262.01 o -5 5 3 5066.10 5245.95 4114.85 o -4 5 3 970.50 1122.87 2000.82 o -3 5 3 1329.94 1393.45 2318.99 o -2 5 3 15069.62 17610.76 8410.17 o -1 5 3 9494.33 13063.00 10969.90 o 2 5 3 15418.78 15461.92 10979.52 o 3 5 3 741.03 780.95 1689.60 o 4 5 3 956.01 954.22 1024.39 o 5 5 3 4735.69 4744.98 3180.78 o 6 5 3 2178.00 2214.42 2705.04 o 7 5 3 3342.10 3710.16 2719.54 o -4 6 3 9502.47 9159.45 3880.88 o -3 6 3 3323.35 3347.31 2793.63 o -1 6 3 4517.84 3966.49 4747.52 o 0 6 3 30563.16 30614.13 15593.58 o 3 6 3 4183.70 3821.16 2889.18 o 4 6 3 9130.00 8336.95 4236.69 o 5 6 3 212.68 261.36 1350.86 o 6 6 3 1474.27 1114.68 2723.73 o -6 7 3 509.81 733.94 1485.59 o -5 7 3 1822.74 1953.63 2021.20 o -4 7 3 5408.61 5646.85 3022.58 o -2 7 3 1521.44 1233.45 1654.52 o -1 7 3 981.94 1091.54 1832.26 o 0 7 3 4127.87 4933.57 4437.99 o 1 7 3 1481.05 1021.64 1588.52 o 2 7 3 1250.74 936.58 2561.85 o 4 7 3 5121.91 4547.80 3107.04 o 5 7 3 1631.13 1591.36 2293.49 o 6 7 3 521.97 493.07 982.31 o -4 8 3 2153.71 2360.63 1927.00 o -3 8 3 5410.88 6367.00 3182.89 o -1 8 3 13020.20 14518.09 6297.09 o 0 8 3 161.29 348.51 876.40 o 1 8 3 12385.89 12969.20 8596.41 o 2 8 3 2314.00 1775.22 3456.04 o 3 8 3 5447.96 5098.25 3967.65 o 4 8 3 2218.10 2042.78 1788.38 o 5 8 3 1699.94 1056.31 2685.59 o -5 9 3 731.71 948.14 1689.79 o -3 9 3 6036.91 6510.12 3645.41 o -2 9 3 448.66 501.77 1014.05 o -1 9 3 1149.44 1498.88 1967.27 o 0 9 3 2927.78 2497.93 2533.01 o 1 9 3 801.99 880.33 1053.33 o 2 9 3 337.97 422.49 866.33 o 3 9 3 5789.03 5825.05 3409.35 o 5 9 3 689.59 646.42 1137.71 o -4 10 3 2749.62 3256.78 2545.70 o -2 10 3 127.38 108.19 452.65 o -1 10 3 1186.29 1166.90 2347.04 o 1 10 3 1203.88 1097.24 1702.84 o 2 10 3 91.74 20.80 232.43 o 4 10 3 2791.29 2731.74 2311.85 o -3 11 3 461.71 276.61 727.85 o -2 11 3 1179.59 495.36 1619.44 o 2 11 3 1173.98 860.85 1509.42 o 3 11 3 420.69 258.50 875.68 o 7 0 4 321.62 129.83 545.02 o -7 1 4 358.15 300.95 757.34 o -6 1 4 330.58 102.86 836.08 o -4 1 4 3378.83 3162.22 4539.05 o 4 1 4 2699.03 2597.92 4372.86 o 6 1 4 448.07 206.82 1156.56 o 7 1 4 289.26 179.54 699.38 o -7 2 4 1030.56 1137.48 1840.57 o -6 2 4 887.30 932.92 1146.20 o -5 2 4 10696.93 11478.97 9268.90 o -4 2 4 3570.98 2694.76 3980.40 o 4 2 4 3334.12 3009.40 4753.64 o 5 2 4 11053.92 10925.39 8552.57 o 6 2 4 759.60 775.33 1194.15 o 7 2 4 1091.56 831.16 1504.10 o -7 3 4 3340.73 3910.35 3419.38 o -6 3 4 3538.61 4804.29 3736.36 o -5 3 4 1026.39 778.35 1272.23 o -4 3 4 1069.64 889.98 1649.54 o 5 3 4 1140.53 1047.20 1679.41 o 6 3 4 3534.07 4737.00 2479.21 o 7 3 4 3275.95 2520.90 4047.91 o -7 4 4 696.89 681.78 1183.43 o -6 4 4 5847.80 6506.64 3720.98 o -5 4 4 569.02 807.37 1692.62 o -4 4 4 2034.96 1850.78 2666.36 o 4 4 4 2313.88 1837.55 3690.53 o 5 4 4 566.80 611.66 1014.10 o 6 4 4 5927.24 5628.02 3419.73 o 7 4 4 633.99 608.71 1991.03 o -3 5 4 6353.21 7742.89 8101.20 o -6 6 4 291.67 316.15 800.03 o -5 6 4 4321.42 5221.73 3353.48 o -4 6 4 106.39 201.91 834.30 o -3 6 4 2222.45 2168.93 4166.21 o 4 6 4 168.10 239.95 848.07 o 5 6 4 4217.77 3767.98 3365.29 o 6 6 4 300.41 132.25 588.46 o -6 7 4 287.85 203.00 615.17 o -3 7 4 5099.78 6553.49 6882.22 o -2 7 4 5512.71 6994.08 7382.27 o 6 7 4 292.17 219.03 1204.20 o -5 8 4 43.57 12.30 126.02 o -4 8 4 9108.84 11258.57 4909.72 o -3 8 4 1318.44 1699.67 3361.11 o -2 8 4 1342.50 1571.75 3328.92 o 3 8 4 1137.41 1337.46 2669.42 o 4 8 4 9015.76 9951.32 7259.22 o 5 8 4 44.03 69.47 451.91 o -5 9 4 273.02 343.68 820.75 o -3 9 4 1229.28 1509.17 3112.74 o -1 9 4 1722.98 2567.55 4148.71 o 0 9 4 623.63 732.91 2179.27 o 3 9 4 1286.58 1462.83 2773.84 o -4 10 4 550.16 604.90 1914.91 o -2 10 4 939.31 1611.30 3192.91 o -1 10 4 3509.26 4833.00 5502.55 o 0 10 4 1022.06 1565.16 3038.96 o 1 10 4 3626.92 3801.16 4362.96 o 2 10 4 1032.18 1399.93 2690.79 o 3 10 4 1262.52 1380.68 2688.30 o 4 10 4 542.52 588.47 1747.00 o -3 11 4 1140.98 1544.83 3071.84 o 2 11 4 404.03 274.24 1194.41 o 3 11 4 1092.70 1110.84 2407.14 o 7 0 5 1245.48 1793.01 3054.91 o -7 1 5 26.55 133.42 894.36 o 6 1 5 4518.35 3812.92 4510.45 o 7 1 5 37.45 5.99 178.42 o -7 2 5 3606.28 4274.69 5316.64 o -6 2 5 2400.86 2215.48 3568.72 o 6 2 5 2430.23 2829.21 2710.25 o 7 2 5 3613.67 3452.70 4314.49 o -6 3 5 1742.12 2187.90 3850.85 o 6 3 5 1799.51 1359.95 1765.36 o 7 3 5 175.71 196.67 1023.98 o -6 5 5 1517.57 1787.47 3388.49 o 6 5 5 1502.00 1540.53 2825.24 o -6 6 5 144.08 76.90 689.72 o -5 6 5 265.62 324.07 1471.09 o 5 6 5 263.07 252.20 1139.64 o 6 6 5 111.23 88.20 668.63 o -5 8 5 39.70 65.37 625.05 o 5 8 5 30.79 -23.36 341.85 o