# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_s92 _shelx_title ' s92 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 279.24 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.7650 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.6560 _cell_length_b 10.2951 _cell_length_c 25.0197 _cell_angle_alpha 82.829 _cell_angle_beta 88.605 _cell_angle_gamma 73.299 _shelx_F_squared_multiplier 1.000 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 1 3 7 2147.02 2482.11 76.42 o 0 -2 -23 515.10 597.48 101.34 o 0 1 -26 112.57 266.88 136.38 o 0 6 -20 745.09 935.85 118.04 o 0 2 -26 1711.76 1951.17 167.65 o 0 -3 -20 1520.43 1526.51 95.70 o 1 8 -23 240.48 476.39 133.79 o 0 0 -26 45.60 90.29 126.27 o 2 6 10 1.17 -11.99 33.15 o 0 7 -16 192.39 489.79 91.70 o -1 2 -13 4659.33 4460.56 142.96 o -1 1 -13 1064.48 1020.03 67.25 o 0 5 -23 383.61 548.34 125.09 o 1 -3 -28 1662.23 1814.09 170.47 o -1 1 -12 2264.49 2030.18 87.71 o -1 1 -14 427.79 455.46 59.02 o -1 2 -11 2044.89 1952.58 81.12 o -1 2 -14 212.50 307.32 48.20 o -1 1 -11 6047.27 5611.80 168.12 o 0 3 -26 852.23 1237.06 134.73 o -1 1 -15 1698.17 1419.53 80.18 o 0 4 -25 30.07 181.06 105.34 o -1 2 -15 1274.69 1222.01 68.66 o 0 -3 -21 734.35 868.83 86.77 o 0 -2 -24 356.50 465.34 100.17 o 0 6 -21 381.35 505.55 124.39 o -1 2 -10 2562.13 2514.09 91.00 o 2 7 9 3998.13 4683.47 134.03 o 0 7 -17 55.34 161.30 62.31 o -1 1 -10 384.54 388.68 34.80 o -1 2 -16 524.78 436.42 43.27 o 0 2 -27 284.10 331.07 102.05 o 1 0 -32 146.81 231.61 132.85 o 1 9 -20 276.20 249.72 126.27 o 0 -1 -26 335.33 386.33 89.12 o -1 3 -12 237.48 188.58 37.62 o -1 3 -13 4795.87 4195.33 137.56 o 1 1 6 652.45 680.96 30.10 o 0 0 -27 58.25 19.75 107.93 o -1 3 -14 143.87 90.76 46.56 o 0 5 -24 648.70 565.74 128.15 o -1 3 -11 8184.45 8084.50 230.43 o -1 0 -13 1992.44 1862.76 77.83 o -1 0 -14 1678.91 1387.78 69.13 o -1 2 -9 1236.57 1316.77 61.61 o -1 1 -17 1361.84 1124.43 88.18 o 1 10 -11 394.12 358.11 77.36 o 1 10 -10 748.56 755.50 83.71 o -1 0 -15 27.01 50.79 43.97 o 0 7 -18 228.66 217.50 106.52 o -1 2 -17 168.11 162.24 52.67 o -1 0 -12 280.41 281.69 39.03 o 0 -3 -22 240.84 139.67 82.06 o -1 3 -15 2356.40 2032.29 92.17 o 1 10 -12 1230.51 1331.58 91.94 o 1 10 -9 743.51 825.57 71.72 o 0 6 -22 1125.74 1276.56 145.32 o -1 3 -10 7887.69 7228.84 207.16 o 0 3 -27 312.48 337.89 136.38 o -1 1 -9 2806.79 3072.07 101.11 o -1 0 -16 2585.48 2329.04 98.99 o 0 4 -26 2533.23 2504.92 166.48 o 0 -2 -25 877.67 866.01 120.63 o 0 -3 -7 3144.50 3424.07 95.70 o 1 10 -13 347.20 430.30 85.59 o -1 1 -18 120.99 107.46 66.31 o -1 0 -11 4095.25 4056.60 125.56 o -1 3 -16 248.76 195.40 53.61 o 1 0 5 690.16 889.76 35.98 o 1 -1 -32 31.16 -205.75 205.75 o -1 2 -18 5022.21 4791.17 174.47 o 2 2 10 6806.04 7776.71 216.56 o 1 10 -8 944.33 1051.54 72.42 o 1 -2 -31 65.39 -35.98 192.34 o 0 1 -28 19.57 -101.34 155.43 o -1 0 -17 5886.81 5494.70 179.17 o 0 7 -19 84.10 -76.89 127.21 o 1 10 -14 1171.70 1035.78 100.87 o 0 2 -28 288.21 221.26 150.25 o 0 -1 -27 11.38 -42.09 98.05 o -1 3 -9 607.98 596.78 43.03 o -1 3 -17 1961.85 1836.43 92.64 o 0 5 -25 174.96 213.27 128.62 o 0 -3 -23 153.40 87.24 86.30 o 1 -5 -8 1003.62 952.07 33.62 o 0 0 -28 539.80 501.78 116.16 o -1 1 -19 1351.56 1223.42 88.18 o -1 0 -18 4078.54 4089.04 140.61 o -1 0 -10 16115.83 14856.94 391.97 o -1 2 -19 1099.17 807.23 72.42 o 0 6 -23 415.22 237.02 119.92 o 1 10 -15 523.03 464.63 106.52 o 1 10 -7 249.52 266.88 59.72 o 0 -4 -15 2508.91 2013.95 77.83 o 0 -4 -16 1428.72 1214.02 63.49 o 0 -2 -26 450.16 332.72 115.69 o -1 3 -18 9339.30 9847.10 291.10 o 0 4 -27 47.95 -128.39 128.39 o 0 3 -28 151.65 -125.80 146.02 o 0 -4 -14 360.48 238.90 35.98 o -1 4 -13 154.41 80.18 39.97 o 0 -4 -17 434.70 333.19 49.38 o 0 7 -20 447.28 318.38 137.79 o -1 4 -12 1466.10 1217.78 64.90 o 2 5 10 2883.26 3110.17 98.99 o -1 4 -14 686.81 649.92 57.37 o -1 0 -19 543.20 427.25 75.48 o -1 1 -20 893.99 716.93 88.18 o 3 5 13 7284.19 7719.10 229.96 o -1 4 -15 148.25 125.09 54.79 o 1 10 -16 1667.87 1759.30 128.39 o -1 4 -11 3305.75 2956.86 104.17 o 0 7 -4 259.40 207.63 28.69 o 0 -4 -18 601.26 408.90 52.91 o -1 3 -8 431.38 393.62 35.98 o 0 -4 -13 265.91 186.23 31.98 o 0 -3 -24 962.55 663.79 107.93 o -1 -1 -15 3532.60 2736.53 101.58 o -1 -1 -14 98.79 29.16 38.56 o -1 3 -19 122.83 -59.96 63.72 o 0 -1 -28 37.99 -115.45 115.45 o 0 2 -29 254.08 124.39 186.70 o 2 -1 7 882.21 789.36 55.02 o 0 5 -26 287.08 108.63 156.84 o -1 -1 -16 184.12 88.18 43.50 o -1 4 -16 22.12 -36.92 55.49 o 0 8 -12 844.72 707.06 62.08 o 0 8 -11 703.70 572.80 56.43 o 0 8 -13 890.49 814.99 67.48 o -1 0 -9 1452.39 1446.80 57.84 o -1 -1 -13 852.49 822.04 50.08 o 0 6 -24 195.93 137.32 140.38 o 0 0 -29 243.07 212.56 129.33 o -1 0 -20 536.82 473.10 75.71 o -1 4 -10 10245.32 8905.84 249.25 o 0 -4 -19 3699.30 3598.31 127.91 o 2 3 10 3603.81 4128.78 129.80 o -1 -1 -17 207.95 195.40 48.20 o -1 1 -21 563.80 507.90 89.12 o 0 8 -14 1157.58 984.52 77.13 o 0 7 -21 275.78 -31.04 125.80 o 1 10 -6 467.26 541.99 58.08 o 1 10 -17 320.63 337.66 101.11 o 0 8 -10 2063.47 1946.94 83.47 o -1 4 -17 2204.01 1908.14 93.82 o 0 -2 -27 918.78 762.79 124.15 o -1 -1 -12 4218.11 3826.63 120.16 o -1 3 -20 604.63 413.61 78.54 o 0 4 -28 167.25 49.61 122.74 o -1 -1 -18 414.75 308.97 51.73 o 0 8 -15 589.13 600.54 72.19 o 0 3 -29 357.39 421.13 145.32 o 2 4 10 1894.26 2131.76 80.65 o 0 -4 -12 18.86 29.39 28.45 o 0 -4 -20 121.36 127.68 52.44 o 0 -3 -25 635.23 451.23 96.17 o 0 8 -9 918.25 995.57 62.78 o -1 0 -21 455.18 395.50 82.06 o -1 4 -18 15.40 34.33 55.96 o -1 4 -9 6415.57 6066.79 175.88 o 2 0 8 6526.42 7102.10 199.16 o 0 8 -16 237.21 336.95 68.66 o -1 -1 -19 3269.25 3223.50 125.56 o -1 1 -22 158.09 296.98 100.40 o 0 5 -27 516.34 330.84 177.53 o -1 1 -7 4298.11 4742.73 136.14 o 0 -1 -29 27.81 61.37 117.57 o 0 6 -25 192.16 248.31 151.43 o 0 7 -22 1254.36 1170.05 152.84 o 0 2 -30 63.52 188.35 187.88 o -1 3 -7 31.27 55.26 24.92 o -1 2 -22 1524.20 1675.36 131.44 o -1 -1 -11 11461.26 10254.59 277.93 o -1 3 -21 163.92 92.17 83.47 o 0 -4 -21 30.23 -30.10 60.67 o 0 0 -30 1028.84 1005.45 150.72 o -1 4 -19 1400.93 1543.44 95.47 o 0 8 -17 1446.60 1559.43 106.52 o -1 0 -22 229.63 425.83 83.24 o -1 -1 -20 5263.37 4955.53 171.42 o 0 -2 -28 525.98 545.99 156.84 o 0 8 -8 83.18 209.98 41.38 o -1 0 -8 16210.74 15877.20 413.84 o 1 2 6 1790.19 2196.42 67.95 o 0 4 -29 184.98 275.82 145.32 o 0 -3 -26 1659.51 1825.14 144.61 o -1 1 -23 139.20 93.35 103.93 o 0 3 -30 1280.40 1317.95 192.11 o 0 -4 -11 806.47 803.70 40.21 o 1 10 -5 185.30 333.19 47.26 o 0 -4 -22 1589.07 1625.74 91.00 o -1 3 -22 3360.78 3438.18 149.55 o -1 2 -23 756.04 953.48 131.91 o -1 4 -20 2306.78 2520.44 119.45 o 0 8 -18 507.88 568.56 90.76 o -1 5 -14 934.18 848.38 71.25 o -1 5 -13 128.57 145.79 53.38 o 0 7 -23 776.11 837.56 165.30 o -1 5 -15 891.58 873.77 76.89 o -1 -1 -21 1812.06 1945.53 100.40 o 0 6 -26 820.95 1271.39 166.24 o 0 5 -28 1388.76 1624.10 178.00 o -1 5 -12 1122.70 1104.68 69.13 o 0 1 -31 1083.98 1494.77 162.95 o -1 0 -23 377.20 349.88 65.37 o -1 -1 -10 43.91 80.42 19.52 o 0 -1 -30 484.70 592.31 108.63 o -1 5 -16 2155.88 2101.43 105.11 o -1 2 -6 274.66 286.16 24.45 o -1 5 -11 706.81 896.82 63.96 o 0 8 -19 444.96 642.87 91.23 o 0 0 -31 779.14 1185.09 167.65 o -1 1 -24 681.83 848.61 126.97 o -1 5 -17 1073.39 1083.51 90.53 o -1 4 -21 388.29 581.26 90.76 o 0 8 -7 1071.14 1225.30 61.37 o 0 -2 -29 238.98 496.14 139.67 o -1 3 -23 493.75 540.35 98.29 o -1 -1 -22 153.23 181.76 69.84 o 0 7 -3 1226.30 1192.62 45.38 o -1 2 -24 209.06 458.52 126.50 o 0 -3 -27 81.12 269.00 124.86 o -1 -2 -16 1232.82 1251.17 74.07 o 2 -3 3 4585.20 5385.12 148.37 o -1 -2 -17 3784.75 3255.25 121.80 o 0 7 -24 87.85 268.53 170.00 o -1 -2 -15 1135.12 954.42 64.19 o -1 5 -18 2053.95 2113.65 115.45 o -1 0 -24 235.84 303.09 93.82 o -1 -2 -18 377.09 341.89 67.48 o -1 5 -10 775.37 688.01 58.78 o -1 3 -6 4376.19 5099.20 144.61 o 0 8 -20 1493.10 1857.12 129.09 o -1 -2 -14 460.37 510.72 52.20 o -1 4 -22 58.92 143.67 90.53 o -1 -2 -19 2804.19 2614.73 113.10 o -1 4 -7 2918.62 2724.54 89.12 o -1 -1 -23 44.02 81.12 69.84 o 0 -4 -24 2990.76 3299.69 142.96 o 1 4 6 11451.00 12581.04 323.78 o -1 1 -25 299.07 427.95 130.50 o -1 5 -19 722.98 821.57 97.35 o -1 1 -6 2248.79 2371.60 75.71 o -1 3 -24 710.20 778.54 111.46 o 2 2 9 2410.23 2865.15 94.06 o -1 2 -25 1172.88 1337.70 141.79 o 0 -4 -10 2299.36 2441.20 77.13 o -1 -2 -20 810.93 651.80 71.48 o -1 -1 -9 9077.14 9174.37 246.66 o -1 0 -7 20623.73 20585.13 529.29 o -1 -2 -13 3584.94 3348.60 111.22 o 0 -2 -30 162.54 305.44 142.96 o 0 -3 -28 1392.35 1776.94 154.49 o 0 0 -32 108.94 300.51 138.97 o 1 3 6 3165.53 4082.23 113.57 o -1 0 -25 942.23 907.63 88.88 o 0 8 -21 84.61 40.91 92.17 o -1 5 -9 475.13 624.53 54.79 o -1 5 -20 286.15 200.81 92.64 o 2 7 8 4772.98 5353.38 150.49 o 1 -6 -15 512.29 398.79 67.48 o -1 4 -23 834.87 782.54 99.70 o 3 5 12 5060.79 5353.85 166.01 o -1 -1 -24 74.76 179.17 74.54 o 0 8 -6 1910.99 1961.05 75.01 o -1 -2 -21 2009.50 2074.38 105.58 o 0 -4 -25 1369.35 1244.58 106.99 o -1 1 -26 3233.79 3630.06 193.99 o -1 3 -25 682.33 749.62 116.86 o -1 -2 -12 0.36 57.84 38.09 o -1 5 -21 296.76 368.93 107.93 o 0 8 -22 23.91 120.86 119.69 o 0 -1 -32 39.94 165.77 162.95 o -1 -2 -22 1499.74 1608.58 104.17 o -1 0 -26 5245.00 5410.28 214.21 o -1 4 -24 623.62 617.71 105.11 o 0 -3 -29 244.76 169.77 158.25 o -1 -1 -25 84.11 135.67 87.47 o 0 -2 -31 108.80 373.63 173.30 o 1 -6 -14 702.82 636.75 52.67 o 0 -4 -26 12.21 -4.94 87.94 o -1 6 -15 103.64 138.50 68.19 o -1 5 -8 942.52 1075.28 57.37 o -1 6 -14 2117.41 1989.97 97.35 o -1 5 -22 1790.07 1657.72 130.97 o -1 3 -26 1567.47 1516.40 127.21 o -1 1 -27 2585.44 2272.84 158.48 o -1 6 -16 1713.92 1603.64 98.76 o -1 -2 -23 816.27 879.41 98.52 o 2 5 9 654.09 703.06 41.85 o -1 2 -5 737.17 640.75 30.33 o -1 6 -13 288.34 308.50 62.08 o -1 4 -6 1968.83 1984.56 68.19 o -1 2 -27 772.04 844.38 113.34 o -1 6 -17 480.20 511.19 83.00 o 2 3 9 927.33 1011.80 56.20 o -1 0 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126.70 117.10 41.15 o -1 0 -28 1695.81 1578.71 150.25 o 0 -4 -9 2515.58 2604.86 77.60 o -1 -1 -27 591.42 447.70 103.93 o -1 6 -20 71.52 8.70 103.46 o 0 9 -18 140.03 135.44 92.64 o -1 -2 -25 1816.56 2018.89 136.61 o -1 -3 -18 2527.30 2084.97 102.52 o -1 5 -24 1573.82 1593.53 142.96 o 0 -5 -21 1301.49 1163.93 81.36 o -1 -3 -19 5915.63 5151.16 174.00 o -1 -3 -17 3253.13 2641.77 109.34 o -1 5 -7 591.00 567.15 43.50 o 0 -5 -16 1820.50 1812.44 79.24 o -1 0 -6 18920.82 19987.88 512.84 o -1 -3 -20 325.99 330.84 67.95 o -1 1 -5 1662.17 1673.00 54.08 o -1 -3 -16 755.04 767.72 63.02 o -1 6 -10 989.02 1063.76 66.78 o 0 -5 -22 426.80 472.39 85.83 o -1 3 -28 57.45 43.74 110.51 o 0 9 -19 121.64 127.91 95.94 o 0 9 -10 7.39 -50.55 50.55 o -1 6 -21 1374.73 1252.34 123.45 o -1 1 -29 415.37 326.84 148.84 o -1 -3 -21 619.69 527.18 75.24 o 2 -4 0 3099.52 3438.42 97.11 o -1 2 -29 1967.50 2153.63 207.86 o -1 4 -27 205.55 178.47 115.22 o -1 -2 -10 6847.43 7861.59 215.62 o -1 -2 -26 1634.15 1609.52 131.21 o -1 -3 -15 347.56 376.22 55.02 o -1 5 -25 372.51 367.52 130.27 o 0 7 -2 79.27 110.04 19.99 o -1 -1 -28 37.82 52.44 105.58 o -1 0 -29 1464.01 1484.89 149.78 o 0 -5 -15 189.47 178.47 43.03 o -1 -3 -22 244.62 111.22 87.94 o 0 9 -20 1204.58 1208.14 126.97 o 3 6 11 5409.35 5794.26 173.06 o -1 6 -22 493.31 697.65 122.04 o -1 -3 -23 2532.47 2616.14 136.38 o 0 9 -9 651.62 678.61 71.25 o -1 3 -29 660.56 919.86 167.89 o -1 6 -9 222.39 277.93 46.56 o -1 -3 -14 446.84 502.96 54.32 o -1 1 -30 516.04 798.76 178.70 o -1 -2 -27 56.69 212.09 114.98 o -1 4 -5 139.58 202.45 26.81 o -1 5 -26 94.79 275.82 145.55 o -1 6 -23 271.38 338.13 122.04 o -1 2 -30 45.38 147.67 202.92 o -1 -1 -29 205.77 302.39 118.51 o 2 -2 4 1168.31 1128.90 47.26 o -1 0 -30 944.28 1064.70 157.31 o 0 -5 -14 10132.10 9096.30 249.48 o -1 -3 -24 1072.20 1018.62 108.63 o -1 -1 -7 1893.62 1824.90 60.43 o 1 -6 -12 1213.10 1060.47 50.08 o 3 5 11 756.99 775.72 64.43 o -1 7 -16 24.39 83.94 61.37 o -1 7 -15 1379.54 1193.32 81.12 o 3 4 11 138.18 294.39 68.66 o -1 -2 -28 572.15 565.98 133.09 o -1 6 -24 87.77 122.51 129.09 o -1 7 -17 390.28 400.67 75.95 o -1 5 -6 2211.65 2669.75 88.41 o -1 5 -27 492.75 354.35 167.89 o -1 -3 -13 2290.19 2256.15 86.06 o -1 -3 -25 426.95 483.44 110.75 o -1 7 -14 130.67 206.22 81.83 o -1 1 -31 16.83 534.70 185.05 o -1 7 -18 687.02 698.36 83.71 o 2 6 8 30.75 54.55 27.28 o -1 -1 -30 52.88 156.13 126.03 o 0 9 -8 18.92 46.09 40.68 o 2 2 8 6731.53 7536.16 207.16 o 1 -2 1 47638.41 46257.23 1169.81 o -1 0 -31 353.93 680.25 170.24 o 0 8 -4 7968.14 8181.15 220.79 o -1 7 -19 409.58 476.39 99.23 o -1 7 -13 791.98 822.28 66.54 o -1 6 -8 889.08 921.74 57.14 o 2 -3 2 11186.23 11528.57 300.27 o -1 -2 -9 1264.75 1246.70 52.67 o -1 6 -25 422.14 571.62 150.25 o -1 3 -4 6432.88 7447.99 198.93 o -1 7 -20 61.16 32.21 85.12 o -1 7 -12 619.77 645.22 62.31 o -2 1 -18 2804.17 2483.99 119.69 o 0 -5 -13 1328.76 1298.90 60.43 o -2 1 -19 1877.06 1872.40 108.40 o -2 1 -17 2162.59 2036.29 99.46 o -2 2 -18 107.38 158.48 58.78 o -2 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