# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' RA087m in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 421.25 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.8193 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 17.1084 _cell_length_b 18.5719 _cell_length_c 7.5142 _cell_angle_alpha 90.000 _cell_angle_beta 90.164 _cell_angle_gamma 90.000 _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 2 0 0 76479.91 81418.95 1100.23 o 4 0 0 26836.53 26759.53 250.77 o 6 0 0 13947.09 13840.51 197.92 o 8 0 0 13473.25 12526.10 230.21 o 10 0 0 2791.15 2346.24 123.23 o 12 0 0 1420.48 1320.51 147.65 o 14 0 0 858.12 900.00 142.60 o 16 0 0 13.33 72.69 82.25 o 18 0 0 154.43 341.81 108.02 o 20 0 0 585.12 963.41 227.18 o 1 1 0 353.06 306.04 18.03 o 3 1 0 4827.09 5241.30 61.99 o 5 1 0 1100.39 1060.76 46.84 o 7 1 0 6123.48 6274.66 103.21 o 9 1 0 6012.47 6463.84 118.06 o 11 1 0 3323.21 3382.92 112.14 o 13 1 0 14.38 10.78 70.14 o 15 1 0 216.40 233.45 69.05 o 17 1 0 10.69 -25.92 56.94 o 19 1 0 33.11 97.56 123.32 o 0 2 0 76861.50 90402.48 570.17 o 2 2 0 8853.73 8298.95 116.32 o 4 2 0 1151.88 765.75 47.73 o 6 2 0 2033.26 2369.53 68.64 o 8 2 0 11681.98 12413.77 189.16 o 10 2 0 26383.06 27470.65 281.78 o 12 2 0 3356.44 3139.94 140.29 o 14 2 0 218.00 196.55 67.02 o 16 2 0 19.86 -32.33 55.46 o 18 2 0 3646.36 3463.50 251.64 o 20 2 0 1525.61 1637.99 279.95 o 1 3 0 10294.08 10670.26 157.81 o 3 3 0 28723.13 29171.12 252.76 o 5 3 0 14099.88 15804.22 189.77 o 7 3 0 3939.52 4498.52 94.96 o 9 3 0 56.14 9.17 29.47 o 11 3 0 14588.65 14331.33 260.61 o 13 3 0 125.14 111.36 57.47 o 15 3 0 132.85 33.06 61.71 o 17 3 0 2322.00 2374.73 246.02 o 19 3 0 879.67 1114.95 142.09 o 0 4 0 7789.37 8637.58 156.09 o 2 4 0 28829.82 30856.37 299.96 o 4 4 0 3971.97 3967.95 93.89 o 6 4 0 445.40 268.88 42.99 o 8 4 0 4644.58 4370.16 126.70 o 10 4 0 40052.42 41471.92 571.28 o 12 4 0 11972.84 12100.71 252.15 o 14 4 0 2508.03 2527.00 144.31 o 16 4 0 59.28 82.67 92.13 o 18 4 0 6640.32 6587.51 335.06 o 20 4 0 3332.98 3307.42 297.75 o 1 5 0 8766.11 8831.42 286.11 o 3 5 0 33.69 8.22 36.91 o 5 5 0 13055.68 13471.39 185.61 o 7 5 0 22762.40 22769.15 271.23 o 9 5 0 1035.77 1223.47 85.76 o 11 5 0 1315.39 1177.16 95.10 o 13 5 0 95.16 182.64 63.48 o 15 5 0 16.18 5.00 52.63 o 17 5 0 869.07 820.16 138.29 o 19 5 0 234.92 175.61 75.90 o 0 6 0 5802.65 5248.31 152.71 o 2 6 0 13560.60 14430.70 214.25 o 4 6 0 1200.52 1265.49 81.46 o 6 6 0 169.44 389.90 50.79 o 8 6 0 170.49 157.63 42.91 o 10 6 0 12922.79 12571.69 238.67 o 12 6 0 138.51 250.74 61.05 o 14 6 0 19766.62 19299.47 346.95 o 16 6 0 243.83 289.55 90.44 o 18 6 0 3053.59 3096.62 230.73 o 20 6 0 2247.58 2588.46 386.31 o 1 7 0 22996.41 22819.00 237.15 o 3 7 0 15414.00 16297.83 247.54 o 5 7 0 60113.59 67877.92 572.49 o 7 7 0 23101.21 23157.58 291.76 o 9 7 0 2923.87 2815.33 118.70 o 11 7 0 198.62 160.15 56.32 o 13 7 0 1198.15 1215.87 109.86 o 15 7 0 128.48 215.79 89.88 o 17 7 0 1934.97 1570.88 173.22 o 19 7 0 37.54 145.85 87.76 o 0 8 0 14704.76 13239.06 269.17 o 2 8 0 12051.01 12534.92 190.24 o 4 8 0 6032.24 6191.88 168.60 o 6 8 0 807.05 1008.01 183.21 o 8 8 0 3931.09 3693.62 130.76 o 10 8 0 3825.09 3618.60 141.69 o 12 8 0 898.63 1001.60 98.32 o 14 8 0 1041.51 1122.35 174.69 o 16 8 0 416.75 527.14 118.70 o 18 8 0 619.73 416.44 127.31 o 1 9 0 11101.53 11577.42 189.69 o 3 9 0 1176.16 1427.82 116.79 o 5 9 0 2469.83 2330.97 123.39 o 7 9 0 12232.19 12086.55 264.23 o 9 9 0 5745.60 5516.82 217.79 o 11 9 0 73.02 137.91 56.47 o 13 9 0 7061.10 6863.49 276.61 o 15 9 0 8017.43 8033.68 299.64 o 17 9 0 387.34 556.81 117.09 o 19 9 0 26.56 -27.67 78.85 o 0 10 0 7734.14 6847.17 265.11 o 2 10 0 85.50 84.54 41.51 o 4 10 0 21719.27 20274.73 326.42 o 6 10 0 3630.81 3266.25 149.99 o 8 10 0 11657.22 11709.02 287.29 o 10 10 0 113.82 127.56 54.55 o 12 10 0 6038.93 5639.72 281.41 o 14 10 0 718.68 756.73 125.19 o 16 10 0 410.65 516.72 117.46 o 18 10 0 148.27 240.00 99.27 o 1 11 0 8029.88 7959.03 175.37 o 3 11 0 9825.49 9843.86 198.76 o 5 11 0 13533.95 12994.77 313.12 o 7 11 0 1540.58 1500.55 125.18 o 9 11 0 1526.79 1426.59 130.62 o 11 11 0 1338.16 1244.20 314.41 o 13 11 0 4879.46 4601.59 323.75 o 15 11 0 1415.13 1565.09 173.54 o 17 11 0 865.98 1233.07 164.43 o 0 12 0 4625.83 4184.69 243.84 o 2 12 0 2064.25 1996.44 120.28 o 4 12 0 16183.57 15650.03 263.71 o 6 12 0 4333.07 4143.97 180.88 o 8 12 0 4970.45 4895.38 313.27 o 10 12 0 416.14 426.92 137.03 o 12 12 0 2453.73 2077.37 246.47 o 14 12 0 253.72 431.84 172.98 o 16 12 0 647.71 659.97 138.88 o 1 13 0 3848.23 3859.88 208.11 o 3 13 0 16726.06 16601.69 357.33 o 5 13 0 12608.67 12117.11 318.50 o 7 13 0 2645.38 2456.66 162.17 o 9 13 0 1168.98 1181.78 186.56 o 11 13 0 3335.72 3224.37 440.15 o 13 13 0 631.31 603.14 173.69 o 15 13 0 166.30 260.60 144.18 o 17 13 0 277.60 642.59 185.10 o 0 14 0 12868.03 12575.94 499.84 o 2 14 0 4153.82 3788.79 154.96 o 4 14 0 930.54 1036.21 96.94 o 6 14 0 13038.67 13165.24 423.41 o 8 14 0 1227.95 1245.41 134.94 o 10 14 0 1669.43 1736.20 214.16 o 12 14 0 357.10 23.05 129.45 o 14 14 0 6825.19 7907.77 424.75 o 16 14 0 3561.12 3870.97 381.15 o 1 15 0 214.78 247.90 62.83 o 3 15 0 6092.57 6201.54 186.80 o 5 15 0 2019.93 1861.11 126.44 o 7 15 0 582.98 572.94 98.86 o 9 15 0 855.71 795.51 164.11 o 11 15 0 560.35 323.52 124.38 o 13 15 0 211.31 372.95 154.77 o 15 15 0 897.96 889.21 213.08 o 0 16 0 31.30 -13.29 136.62 o 2 16 0 9.78 47.68 59.95 o 4 16 0 1130.97 1086.38 133.48 o 6 16 0 10881.20 11265.30 370.63 o 8 16 0 3764.54 3565.97 281.83 o 10 16 0 74.75 222.32 141.91 o 12 16 0 384.76 615.03 153.65 o 14 16 0 4259.98 4214.22 441.82 o 1 17 0 78.91 66.55 99.42 o 3 17 0 141.10 121.02 68.89 o 5 17 0 277.76 316.68 82.15 o 7 17 0 1416.57 1292.93 190.91 o 9 17 0 1.16 -4.81 90.42 o 11 17 0 1057.17 1038.97 242.67 o 13 17 0 147.94 -73.69 73.69 o 0 18 0 426.73 492.41 111.08 o 2 18 0 2118.51 2167.08 163.31 o 4 18 0 9938.64 9211.29 294.39 o 6 18 0 8194.60 7492.22 362.03 o 8 18 0 887.45 593.53 145.19 o 10 18 0 16.35 -95.45 139.07 o 12 18 0 273.82 379.53 116.80 o 1 19 0 22.73 168.96 76.75 o 3 19 0 634.52 699.59 128.90 o 5 19 0 20.26 95.26 90.50 o 7 19 0 986.79 914.09 176.87 o 9 19 0 253.61 393.04 123.55 o 11 19 0 892.74 1233.02 298.92 o 0 20 0 206.38 245.80 144.66 o 2 20 0 913.93 840.19 136.04 o 4 20 0 12143.22 12051.60 638.62 o 6 20 0 3288.92 3126.83 388.11 o 8 20 0 17.37 196.80 118.79 o 1 21 0 567.01 584.65 128.85 o 3 21 0 288.58 347.34 133.29 o 5 21 0 248.89 474.75 162.50 o 7 21 0 92.29 307.35 123.88 o 0 22 0 1174.91 1483.25 264.82 o 2 22 0 638.78 589.22 180.14 o 4 22 0 5911.70 6025.90 467.50 o -19 1 1 551.06 559.85 108.25 o -17 1 1 1743.94 1626.82 194.20 o -15 1 1 11583.86 11080.74 300.66 o -13 1 1 44334.51 42770.61 502.71 o -11 1 1 1097.74 1267.20 100.76 o -9 1 1 5949.12 5809.97 182.21 o -7 1 1 15452.77 15376.27 221.39 o -5 1 1 12434.69 12631.33 175.97 o -3 1 1 15166.96 15264.87 158.98 o -1 1 1 61727.30 70316.32 454.71 o 1 1 1 2234.00 2057.26 56.40 o 3 1 1 3203.47 2476.52 52.17 o 5 1 1 13353.67 12649.38 131.24 o 7 1 1 3032.98 2462.65 71.91 o 9 1 1 57.20 96.26 35.35 o 11 1 1 17770.63 18512.52 228.79 o 13 1 1 5861.41 5708.87 158.91 o 15 1 1 34933.20 36415.50 480.72 o 17 1 1 2730.04 2877.22 245.08 o 19 1 1 1211.35 1225.18 185.01 o -20 2 1 741.56 777.94 191.91 o -18 2 1 2633.92 2920.15 181.84 o -16 2 1 359.55 314.89 72.70 o -14 2 1 1131.58 903.53 102.45 o -12 2 1 5189.72 4876.50 169.99 o -10 2 1 1172.17 906.55 82.70 o -8 2 1 9185.33 9613.02 187.19 o -6 2 1 779.80 918.91 64.18 o -4 2 1 8752.96 7974.98 157.59 o -2 2 1 2364.41 1776.77 46.21 o 0 2 1 1403.13 1724.42 45.68 o 2 2 1 47587.79 51410.89 302.40 o 4 2 1 6635.09 6270.96 90.98 o 6 2 1 664.38 729.12 44.18 o 8 2 1 748.28 918.75 55.46 o 10 2 1 6568.31 6305.46 130.30 o 12 2 1 4648.30 4750.51 127.41 o 14 2 1 3834.22 3513.76 157.35 o 16 2 1 11.75 132.91 72.96 o 18 2 1 1439.46 1604.64 208.90 o 20 2 1 60.07 309.11 95.43 o -19 3 1 313.18 185.73 136.00 o -17 3 1 999.26 1001.15 152.89 o -15 3 1 1540.95 1415.08 125.76 o -13 3 1 16111.89 16067.13 310.08 o -11 3 1 8374.42 8284.25 316.25 o -9 3 1 69.05 71.21 38.76 o -7 3 1 352.78 442.75 54.71 o -5 3 1 26684.91 27419.45 272.06 o -3 3 1 47820.01 49219.09 332.72 o -1 3 1 1305.62 1566.31 52.34 o 1 3 1 21105.77 22790.41 185.04 o 3 3 1 22711.54 24433.47 333.48 o 5 3 1 60418.01 61572.82 354.99 o 7 3 1 1900.13 1555.44 68.30 o 9 3 1 506.25 485.54 47.33 o 11 3 1 211.69 207.41 44.96 o 13 3 1 1058.14 1098.32 92.83 o 15 3 1 4402.19 4269.29 210.05 o 17 3 1 3158.64 3135.03 212.69 o 19 3 1 303.97 480.65 118.67 o -20 4 1 726.02 717.75 123.74 o -18 4 1 2185.07 2171.03 166.53 o -16 4 1 615.10 448.29 84.97 o -14 4 1 259.67 245.48 73.12 o -12 4 1 3780.98 3358.36 149.35 o -10 4 1 213.53 196.95 54.23 o -8 4 1 11761.74 12131.42 215.16 o -6 4 1 18984.35 21869.12 304.37 o -4 4 1 15.81 38.64 31.74 o -2 4 1 22657.90 25710.74 452.53 o 0 4 1 3665.17 4418.41 91.44 o 2 4 1 4432.85 4638.65 120.78 o 4 4 1 3877.15 3195.93 71.10 o 6 4 1 1483.84 1702.81 65.25 o 8 4 1 1591.08 1533.59 94.30 o 10 4 1 10574.99 10739.40 168.70 o 12 4 1 21.00 -9.72 43.84 o 14 4 1 570.95 586.24 104.80 o 16 4 1 2150.95 2318.48 184.16 o 18 4 1 516.72 450.28 101.19 o 20 4 1 2109.87 2274.15 501.70 o -19 5 1 201.20 256.46 93.24 o -17 5 1 796.22 727.40 105.82 o -15 5 1 1262.25 1030.82 128.53 o -13 5 1 2476.26 2845.52 149.51 o -11 5 1 5641.92 4975.46 165.43 o -9 5 1 1287.23 1382.32 97.12 o -7 5 1 583.18 636.49 65.00 o -5 5 1 22993.43 24697.99 273.29 o -3 5 1 27166.94 28128.06 331.89 o -1 5 1 9425.19 10180.15 156.16 o 1 5 1 11056.46 10617.07 129.07 o 3 5 1 8087.81 8206.94 112.02 o 5 5 1 16381.42 15735.14 172.12 o 7 5 1 4034.64 3800.27 145.33 o 9 5 1 11.23 -22.71 28.74 o 11 5 1 1795.51 1921.21 92.89 o 13 5 1 618.57 713.09 110.95 o 15 5 1 252.32 313.59 86.32 o 17 5 1 5040.21 4983.09 374.37 o 19 5 1 327.35 534.25 105.70 o -20 6 1 1553.81 1630.76 252.37 o -18 6 1 1072.82 1181.32 155.38 o -16 6 1 1071.52 1143.87 123.52 o -14 6 1 1995.47 1741.01 132.47 o -12 6 1 2031.50 1859.22 179.26 o -10 6 1 5355.52 5074.10 162.60 o -8 6 1 34831.62 35563.74 388.83 o -6 6 1 23442.75 25035.79 297.00 o -4 6 1 7628.57 6998.32 165.17 o -2 6 1 35706.91 39266.64 363.69 o 0 6 1 541.33 888.92 59.75 o 2 6 1 3484.95 3853.07 114.22 o 4 6 1 1048.19 1037.50 56.29 o 6 6 1 1333.01 1132.82 65.24 o 8 6 1 2929.24 2626.89 151.19 o 10 6 1 2812.71 2536.22 110.36 o 12 6 1 116.71 101.19 71.51 o 14 6 1 723.17 702.29 133.61 o 16 6 1 1735.32 1805.30 214.19 o 18 6 1 302.27 437.67 165.67 o 20 6 1 4748.72 4239.81 438.88 o -19 7 1 93.47 117.74 98.84 o -17 7 1 209.28 372.24 101.05 o -15 7 1 1362.87 1432.82 146.26 o -13 7 1 1766.71 1900.96 134.17 o -11 7 1 2065.41 1818.56 121.14 o -9 7 1 733.60 804.30 84.78 o -7 7 1 3265.80 3640.48 127.43 o -5 7 1 18211.56 18818.33 294.34 o -3 7 1 41181.09 42334.96 417.76 o -1 7 1 2190.18 2500.75 85.91 o 1 7 1 18070.29 18223.68 203.12 o 3 7 1 3373.88 2996.97 173.60 o 5 7 1 4233.65 4096.23 106.11 o 7 7 1 2343.06 2126.01 89.56 o 9 7 1 1134.69 1114.85 81.43 o 11 7 1 93.55 208.56 73.30 o 13 7 1 1423.48 1401.31 151.36 o 15 7 1 2001.12 2152.75 176.66 o 17 7 1 3455.72 3463.95 260.94 o 19 7 1 12.68 119.81 125.54 o -18 8 1 828.71 615.07 121.23 o -16 8 1 1753.84 2016.45 191.98 o -14 8 1 3590.38 3340.92 174.34 o -12 8 1 63.78 39.23 87.64 o -10 8 1 2545.35 2271.10 128.09 o -8 8 1 19702.37 18945.99 451.60 o -6 8 1 6120.12 5961.54 200.04 o -4 8 1 3056.46 3433.31 134.64 o -2 8 1 14641.96 15897.36 248.50 o 0 8 1 15634.15 14819.98 199.59 o 2 8 1 1862.99 1988.31 78.96 o 4 8 1 1163.07 1347.84 160.96 o 6 8 1 12615.11 12859.04 218.62 o 8 8 1 6533.56 6347.10 156.51 o 10 8 1 285.13 274.90 77.86 o 12 8 1 64.01 115.20 92.97 o 14 8 1 1671.74 1751.60 162.58 o 16 8 1 219.73 307.94 99.42 o 18 8 1 83.12 79.88 75.85 o -19 9 1 1414.56 1591.73 178.01 o -17 9 1 1382.71 1275.44 164.17 o -15 9 1 733.99 748.11 128.68 o -13 9 1 3913.47 3635.04 172.19 o -11 9 1 387.00 211.68 63.76 o -9 9 1 4483.59 4052.93 154.22 o -7 9 1 150.87 223.11 64.09 o -5 9 1 2260.26 2006.75 120.29 o -3 9 1 1341.29 1441.60 98.92 o -1 9 1 449.31 542.42 58.44 o 1 9 1 8842.64 9091.53 164.58 o 3 9 1 5094.86 4606.97 149.00 o 5 9 1 0.96 -18.37 40.01 o 7 9 1 9476.93 8750.68 214.36 o 9 9 1 3166.85 3141.12 162.18 o 11 9 1 10321.93 10036.13 287.23 o 13 9 1 378.58 351.74 93.99 o 15 9 1 6763.33 6411.57 270.78 o 17 9 1 19.96 -100.57 100.57 o 19 9 1 740.38 813.92 203.30 o -18 10 1 1813.23 2118.32 253.92 o -16 10 1 433.08 606.33 114.04 o -14 10 1 7191.22 7044.80 230.50 o -12 10 1 6478.97 6686.04 213.10 o -10 10 1 1894.77 2334.85 162.78 o -8 10 1 9655.37 10066.82 448.97 o -6 10 1 3886.42 3957.70 165.66 o -4 10 1 223.25 295.53 75.55 o -2 10 1 2575.25 2351.10 102.01 o 0 10 1 40312.41 42541.48 388.88 o 2 10 1 4778.29 4303.68 148.53 o 4 10 1 1901.50 1435.91 103.07 o 6 10 1 562.87 396.51 85.00 o 8 10 1 7495.90 7059.28 217.84 o 10 10 1 2227.42 2424.24 164.06 o 12 10 1 320.25 550.60 117.54 o 14 10 1 7446.77 7397.54 281.78 o 16 10 1 858.14 906.81 196.61 o 18 10 1 81.16 -55.42 120.17 o -17 11 1 1310.34 1606.73 188.49 o -15 11 1 2228.78 2534.98 211.30 o -13 11 1 1.68 43.08 53.21 o -11 11 1 5460.26 5780.59 230.90 o -9 11 1 4351.08 4101.40 195.02 o -7 11 1 1354.75 1369.59 199.74 o -5 11 1 578.48 676.03 95.22 o -3 11 1 902.40 820.21 79.22 o -1 11 1 70.78 148.84 48.95 o 1 11 1 182.57 242.86 50.32 o 3 11 1 19214.24 19588.78 332.72 o 5 11 1 3278.32 3269.94 151.30 o 7 11 1 31017.32 31152.27 443.04 o 9 11 1 1721.35 1441.88 197.68 o 11 11 1 15668.62 14553.95 356.13 o 13 11 1 12.21 -70.09 101.73 o 15 11 1 839.61 984.14 198.23 o 17 11 1 43.05 92.02 141.97 o -16 12 1 101.94 241.16 90.96 o -14 12 1 875.37 995.39 196.88 o -12 12 1 5351.07 4978.78 225.80 o -10 12 1 8719.98 8358.09 273.35 o -8 12 1 1140.22 885.73 117.50 o -6 12 1 138.87 105.15 67.47 o -4 12 1 8587.61 9197.56 246.64 o -2 12 1 1910.09 1949.84 109.60 o 0 12 1 1128.12 1186.00 88.39 o 2 12 1 6158.66 5846.42 156.74 o 4 12 1 7207.62 6963.30 203.65 o 6 12 1 5031.61 5312.43 194.19 o 8 12 1 2018.96 2015.39 218.26 o 10 12 1 6738.08 6016.40 328.96 o 12 12 1 2353.33 2477.50 265.02 o 14 12 1 16.66 -112.47 112.47 o 16 12 1 329.42 423.53 177.59 o -15 13 1 585.98 727.32 187.86 o -13 13 1 182.85 389.00 125.93 o -11 13 1 1939.81 2069.81 171.27 o -9 13 1 5402.56 5576.94 322.37 o -7 13 1 11381.01 11551.87 306.21 o -5 13 1 584.81 798.40 109.08 o -3 13 1 78.54 28.43 75.45 o -1 13 1 5985.84 5664.30 165.91 o 1 13 1 7756.55 7657.80 184.26 o 3 13 1 3614.11 3645.58 135.87 o 5 13 1 1920.00 2129.53 114.09 o 7 13 1 641.51 380.03 127.28 o 9 13 1 1327.77 1033.95 213.36 o 11 13 1 5322.33 5291.59 318.72 o 13 13 1 402.50 754.04 180.43 o 15 13 1 380.34 267.29 155.70 o -16 14 1 87.43 298.89 179.45 o -14 14 1 27.99 83.57 121.70 o -12 14 1 3266.69 3335.67 580.79 o -10 14 1 7418.46 7763.75 276.63 o -8 14 1 676.00 622.62 151.48 o -6 14 1 952.58 1086.01 136.04 o 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