# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' P in R3c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 502.83 _exptl_crystal_F_000 1554.00 _reflns_d_resolution_high 0.8346 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x+y, y, z+1/2' 'x, x-y, z+1/2' '-y, -x, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' '-y+2/3, -x+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' '-y+1/3, -x+2/3, z+7/6' _cell_length_a 10.1478 _cell_length_b 10.1478 _cell_length_c 37.4197 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 -1 1 -44 1983.62 2011.74 108.46 o -1 3 -43 353.65 286.89 71.04 o 0 0 -42 6005.09 6465.97 341.95 o -1 2 -42 1498.46 1378.26 65.24 o -3 3 -42 623.54 581.50 112.96 o 0 3 -42 364.41 446.89 79.14 o -2 4 -42 2128.65 2250.39 144.95 o -2 3 -41 558.44 630.51 52.29 o -1 4 -41 395.39 488.31 70.85 o 0 1 -40 2657.41 2360.23 110.04 o -2 2 -40 695.70 771.89 70.00 o -1 3 -40 810.90 790.55 64.81 o -3 4 -40 1246.67 1388.82 81.86 o 0 4 -40 314.35 333.68 70.63 o -2 5 -40 1129.22 1277.55 273.25 o -1 2 -39 468.90 441.72 39.16 o -2 4 -39 162.25 124.42 34.27 o -4 5 -39 407.73 448.41 53.53 o -1 5 -39 771.96 945.53 73.38 o -1 1 -38 981.27 844.34 68.48 o 0 2 -38 664.95 593.55 59.47 o -2 3 -38 4101.62 3996.04 104.65 o -4 4 -38 2120.38 2041.40 176.02 o -1 4 -38 528.36 563.37 57.08 o -3 5 -38 1444.53 1341.79 80.09 o 0 5 -38 581.18 693.10 92.65 o -5 6 -38 290.90 202.21 82.67 o -2 6 -38 880.59 927.90 149.84 o -1 3 -37 344.68 309.05 36.65 o -3 4 -37 83.62 100.24 26.89 o -2 5 -37 97.66 96.42 31.51 o -4 6 -37 63.08 34.59 30.82 o -1 6 -37 173.44 121.89 75.62 o 0 0 -36 20246.06 19643.79 761.39 o -1 2 -36 3369.30 3382.85 90.23 o -3 3 -36 8717.76 8172.50 231.15 o 0 3 -36 129.82 105.12 121.54 o -2 4 -36 3001.60 3241.49 115.25 o -4 5 -36 2288.98 2377.93 99.27 o -1 5 -36 1672.22 1564.12 85.33 o -6 6 -36 123.74 192.58 85.02 o -3 6 -36 2205.73 2213.59 102.37 o -5 7 -36 1214.45 1011.75 150.78 o -2 3 -35 296.46 314.56 32.79 o -1 4 -35 801.37 734.57 58.61 o -3 5 -35 229.02 164.99 35.78 o -5 6 -35 119.93 65.52 47.02 o -2 6 -35 31.76 49.52 27.71 o -4 7 -35 15.76 12.58 35.71 o 0 1 -34 10307.71 10127.23 255.14 o -2 2 -34 2962.93 2770.20 113.83 o -1 3 -34 3666.26 3648.84 92.03 o -3 4 -34 5372.75 5392.06 132.74 o 0 4 -34 493.07 470.64 69.89 o -5 5 -34 2003.33 2080.33 185.06 o -2 5 -34 4977.83 4996.43 159.29 o -4 6 -34 4452.12 4182.02 160.26 o -1 6 -34 2648.36 2632.40 109.21 o -6 7 -34 719.09 641.48 88.54 o -3 7 -34 3438.11 3358.28 147.05 o -1 2 -33 4381.41 4531.01 103.59 o -2 4 -33 417.20 379.23 37.87 o -4 5 -33 921.37 876.35 59.84 o -1 5 -33 399.45 369.99 45.28 o -3 6 -33 33.90 58.95 33.62 o -5 7 -33 251.79 254.14 49.67 o -2 7 -33 129.67 121.63 39.08 o -4 8 -33 54.82 54.93 39.38 o -1 1 -32 6688.90 6411.80 181.14 o 0 2 -32 8525.21 8249.62 217.03 o -2 3 -32 1809.03 1813.49 60.78 o -4 4 -32 1916.73 2172.92 96.12 o -1 4 -32 4143.60 4173.41 125.29 o -3 5 -32 5531.59 5378.10 171.96 o 0 5 -32 857.48 887.63 90.17 o -5 6 -32 3000.44 3157.10 135.12 o -2 6 -32 4212.08 3944.84 153.05 o -7 7 -32 1286.20 1417.10 165.81 o -4 7 -32 3404.61 3214.73 137.03 o -1 7 -32 909.25 961.55 85.45 o -6 8 -32 465.13 474.66 79.58 o -3 8 -32 1597.94 1566.19 115.96 o -1 3 -31 3098.14 3112.64 80.77 o -3 4 -31 29.15 3.97 14.10 o -2 5 -31 211.26 197.08 40.47 o -4 6 -31 731.39 740.19 67.82 o -1 6 -31 605.89 594.21 65.65 o -6 7 -31 80.25 101.51 48.82 o -3 7 -31 179.08 121.94 39.35 o -5 8 -31 15.37 8.44 31.93 o -2 8 -31 188.84 216.60 52.05 o 0 0 -30 32851.11 32507.62 1137.86 o -1 2 -30 2632.11 2570.52 69.15 o -3 3 -30 1547.48 1391.90 73.92 o 0 3 -30 9659.57 9025.91 226.68 o -2 4 -30 1259.95 1194.70 55.20 o -4 5 -30 1380.42 1372.83 84.45 o -1 5 -30 1537.36 1523.32 88.28 o -6 6 -30 4054.97 3653.60 248.94 o -3 6 -30 2517.76 2462.54 111.79 o 0 6 -30 206.97 186.71 81.96 o -5 7 -30 687.28 788.77 71.47 o -2 7 -30 2139.02 2268.57 115.90 o -7 8 -30 662.21 738.61 129.87 o -4 8 -30 2564.93 2434.31 120.05 o -1 8 -30 1237.01 1197.28 158.53 o -2 3 -29 23.69 48.56 15.36 o -1 4 -29 1493.93 1493.46 69.64 o -3 5 -29 384.38 374.62 39.32 o -5 6 -29 374.84 339.97 50.42 o -2 6 -29 492.97 402.89 54.37 o -4 7 -29 67.23 139.94 38.26 o -1 7 -29 732.40 715.12 73.28 o -6 8 -29 17.27 5.79 32.53 o -3 8 -29 465.52 420.26 60.55 o -5 9 -29 127.96 66.65 41.31 o 0 1 -28 13543.15 12859.46 296.52 o -2 2 -28 817.51 734.64 52.84 o -1 3 -28 1870.77 1886.75 56.41 o -3 4 -28 1695.68 1704.23 61.37 o 0 4 -28 6490.61 6631.34 231.68 o -5 5 -28 525.55 455.46 62.29 o -2 5 -28 909.93 765.95 64.58 o -4 6 -28 1341.88 1287.45 80.57 o -1 6 -28 227.52 199.42 41.66 o -6 7 -28 2687.33 2443.13 137.83 o -3 7 -28 2741.53 2413.94 114.12 o 0 7 -28 1314.01 1305.08 169.33 o -5 8 -28 215.46 227.11 75.17 o -2 8 -28 312.44 301.93 53.69 o -4 9 -28 554.89 579.12 69.78 o -1 2 -27 458.02 444.59 29.95 o -2 4 -27 24.49 8.67 13.54 o -4 5 -27 232.88 164.57 40.62 o -1 5 -27 2204.46 2223.01 99.84 o -3 6 -27 629.21 653.01 102.38 o -5 7 -27 431.90 537.99 58.78 o -2 7 -27 37.70 38.95 31.47 o -7 8 -27 121.52 102.63 69.99 o -4 8 -27 429.79 442.51 57.90 o -1 8 -27 1083.50 979.14 108.94 o -6 9 -27 158.72 172.73 59.24 o -3 9 -27 220.96 353.29 61.61 o -1 1 -26 12824.08 12160.48 279.04 o 0 2 -26 14800.64 14470.62 315.90 o -2 3 -26 1218.28 1141.24 47.17 o -4 4 -26 1410.84 1314.78 85.51 o -1 4 -26 988.66 963.46 52.41 o -3 5 -26 2647.93 2525.86 105.15 o 0 5 -26 12292.47 12020.70 525.84 o -5 6 -26 2649.18 2765.23 117.95 o -2 6 -26 3435.09 3405.23 131.29 o -7 7 -26 1916.65 1792.87 164.40 o -4 7 -26 4367.40 4171.93 151.06 o -1 7 -26 176.86 219.37 56.43 o -6 8 -26 1763.14 1763.99 98.02 o -3 8 -26 501.66 518.01 62.31 o 0 8 -26 1067.04 1322.93 181.54 o -5 9 -26 288.35 286.34 64.03 o -2 9 -26 2513.70 2660.39 160.23 o -1 3 -25 3367.08 3308.36 83.88 o -3 4 -25 253.04 250.68 29.83 o -2 5 -25 540.20 523.91 51.80 o -4 6 -25 1058.45 797.79 63.20 o -1 6 -25 2933.19 3055.03 153.26 o -6 7 -25 78.43 122.42 48.73 o -3 7 -25 23.95 0.00 23.53 o -5 8 -25 1613.68 1510.14 90.40 o -2 8 -25 1457.06 1429.92 94.15 o -4 9 -25 17.28 14.90 30.26 o -6 10 -25 128.49 199.86 96.29 o 0 0 -24 23015.94 23255.12 799.91 o -1 2 -24 11995.93 11607.84 184.24 o -3 3 -24 390.65 396.81 48.21 o 0 3 -24 31761.37 31132.53 602.66 o -2 4 -24 4520.08 4238.21 98.95 o -4 5 -24 5994.80 6014.78 143.07 o -1 5 -24 4477.37 4221.89 135.44 o -6 6 -24 11157.64 10881.43 470.64 o -3 6 -24 5054.71 4963.59 133.04 o 0 6 -24 3842.91 3941.82 165.54 o -5 7 -24 5473.25 5666.42 174.94 o -2 7 -24 3465.30 3482.71 112.16 o -4 8 -24 2064.52 2067.14 86.13 o -1 8 -24 1893.65 1774.56 100.36 o -6 9 -24 1653.04 1671.59 94.00 o -3 9 -24 2129.64 2175.64 104.23 o -5 10 -24 635.51 804.42 77.12 o -2 3 -23 815.91 798.20 31.99 o -1 4 -23 1609.01 1683.06 43.72 o -3 5 -23 669.16 725.61 47.66 o -5 6 -23 161.71 214.45 38.03 o -2 6 -23 360.51 399.10 33.40 o -4 7 -23 126.40 112.64 23.83 o -1 7 -23 694.36 581.59 48.77 o -6 8 -23 835.81 878.63 72.80 o -3 8 -23 738.52 742.02 48.95 o -5 9 -23 335.48 376.29 53.98 o -2 9 -23 34.30 46.39 31.46 o -7 10 -23 213.71 264.09 61.76 o -4 10 -23 47.92 15.86 34.42 o 0 1 -22 16927.31 16660.67 336.01 o -2 2 -22 5689.64 5862.17 151.04 o -1 3 -22 23091.20 22946.63 295.96 o -3 4 -22 3709.35 3848.30 85.37 o 0 4 -22 29677.05 28713.95 682.77 o -5 5 -22 7389.94 7474.69 186.39 o -2 5 -22 5553.64 5512.46 103.87 o -4 6 -22 4281.88 4298.88 115.73 o -1 6 -22 3499.09 3469.32 106.16 o -6 7 -22 11624.09 11358.78 235.99 o -3 7 -22 4857.84 4787.59 117.67 o 0 7 -22 20014.53 19888.99 534.66 o -5 8 -22 2385.60 2345.48 79.38 o -2 8 -22 2875.41 2932.40 105.03 o -7 9 -22 1376.56 1441.53 162.52 o -4 9 -22 3218.38 3399.23 102.62 o -1 9 -22 1780.09 1664.78 87.80 o -6 10 -22 1498.54 1497.58 94.11 o -3 10 -22 1596.09 1733.82 100.50 o -1 2 -21 1115.42 1176.89 25.58 o -2 4 -21 2325.62 2278.91 57.46 o -4 5 -21 1555.63 1603.07 48.52 o -1 5 -21 2122.80 1998.14 54.43 o -3 6 -21 929.54 882.49 41.94 o -5 7 -21 714.18 733.04 43.73 o -2 7 -21 182.70 208.53 31.44 o -7 8 -21 414.76 397.52 60.03 o -4 8 -21 364.62 367.96 35.86 o -1 8 -21 57.87 56.23 25.33 o -6 9 -21 21.42 18.99 25.88 o -3 9 -21 150.82 122.15 29.39 o -8 10 -21 292.21 222.88 81.49 o -5 10 -21 241.85 141.85 74.01 o -2 10 -21 53.28 78.34 37.72 o -1 1 -20 5157.54 5125.85 100.24 o 0 2 -20 19270.28 18295.67 277.04 o -2 3 -20 14213.07 13762.82 195.94 o -4 4 -20 8123.61 8119.92 186.11 o -1 4 -20 10592.55 10103.46 142.53 o -3 5 -20 1661.92 1752.68 45.19 o 0 5 -20 16074.92 16061.99 338.54 o -5 6 -20 3238.90 3389.05 86.47 o -2 6 -20 2029.34 1952.05 63.86 o -7 7 -20 9792.29 9746.27 296.24 o -4 7 -20 3447.50 3311.60 79.20 o -1 7 -20 3573.38 3568.50 87.53 o -6 8 -20 4342.41 4406.24 126.15 o -3 8 -20 2283.07 2345.84 87.95 o 0 8 -20 3411.69 3088.96 158.11 o -8 9 -20 586.73 582.05 109.32 o -5 9 -20 2436.20 2362.08 94.69 o -2 9 -20 1821.53 1712.71 85.54 o -7 10 -20 576.27 691.00 60.04 o -4 10 -20 1132.24 1176.58 84.46 o -1 3 -19 9802.02 9990.04 130.14 o -3 4 -19 180.23 168.42 19.72 o -2 5 -19 1579.02 1661.49 48.39 o -4 6 -19 1760.76 1892.82 61.08 o -1 6 -19 1534.30 1631.06 52.57 o -6 7 -19 680.75 740.29 49.49 o -3 7 -19 24.69 18.57 14.31 o -5 8 -19 486.55 497.01 35.83 o -2 8 -19 3106.58 3088.51 84.74 o -7 9 -19 252.88 278.92 45.86 o -4 9 -19 787.50 743.71 50.41 o -1 9 -19 606.15 539.61 43.47 o -6 10 -19 204.68 237.77 42.85 o -3 10 -19 42.60 53.50 27.78 o 0 0 -18 1932.45 2194.93 128.70 o -1 2 -18 5120.79 5322.69 72.50 o -3 3 -18 12431.81 12433.08 250.39 o 0 3 -18 8206.17 9322.59 176.00 o -2 4 -18 2296.59 2302.60 49.31 o -4 5 -18 2478.71 2349.01 58.16 o -1 5 -18 5423.70 5431.73 102.40 o -6 6 -18 1766.75 1652.33 97.07 o -3 6 -18 2695.78 2489.18 66.21 o 0 6 -18 8208.90 7989.48 202.24 o -5 7 -18 1430.51 1403.88 53.96 o -2 7 -18 3056.09 3422.59 82.12 o -7 8 -18 3494.20 3777.03 132.09 o -4 8 -18 829.02 916.26 45.71 o -1 8 -18 1225.18 1140.08 54.19 o -9 9 -18 472.04 610.15 113.90 o -6 9 -18 2071.46 2019.65 83.79 o -3 9 -18 1050.89 1059.21 59.21 o 0 9 -18 726.97 652.04 69.29 o -8 10 -18 899.78 847.40 93.23 o -5 10 -18 1151.32 1046.00 69.39 o -2 10 -18 743.92 737.06 56.73 o -7 11 -18 549.35 626.58 61.86 o -4 11 -18 273.07 313.60 55.77 o -2 3 -17 16828.71 19158.18 263.81 o -1 4 -17 80.39 110.55 11.04 o -3 5 -17 65.72 87.67 14.01 o -5 6 -17 695.99 735.05 35.57 o -2 6 -17 1472.29 1418.71 51.78 o -4 7 -17 400.52 416.61 33.05 o -1 7 -17 1417.72 1297.71 51.08 o -6 8 -17 1089.63 1196.58 74.33 o -3 8 -17 3256.33 3275.78 94.19 o -8 9 -17 119.88 118.73 45.41 o -5 9 -17 1238.17 1263.27 62.03 o -2 9 -17 247.88 234.34 31.37 o -7 10 -17 33.44 53.77 32.37 o -4 10 -17 472.17 559.28 49.08 o -1 10 -17 467.49 538.70 51.13 o -6 11 -17 44.15 21.53 27.22 o 0 1 -16 4358.11 4932.99 93.70 o -2 2 -16 11924.25 12646.01 256.18 o -1 3 -16 14544.28 14987.64 200.30 o -3 4 -16 1986.30 2257.03 53.05 o 0 4 -16 7388.12 7137.33 140.02 o -5 5 -16 1088.68 1264.29 59.64 o -2 5 -16 3075.08 3070.92 75.49 o -4 6 -16 4756.67 4735.99 107.35 o -1 6 -16 2506.12 2595.76 67.50 o -6 7 -16 549.44 497.95 41.54 o -3 7 -16 1243.49 1137.83 45.43 o 0 7 -16 1937.69 1974.30 100.60 o -8 8 -16 387.61 379.52 89.95 o -5 8 -16 1980.02 1900.11 78.34 o -2 8 -16 1224.09 1449.16 57.19 o -7 9 -16 3323.87 3083.72 125.57 o -4 9 -16 1934.73 2030.57 76.72 o -1 9 -16 1540.44 1534.79 65.59 o -9 10 -16 585.92 702.04 88.32 o -6 10 -16 975.56 960.97 65.83 o -3 10 -16 886.80 931.47 61.74 o -5 11 -16 358.62 377.17 50.05 o -1 2 -15 2018.40 2589.36 45.26 o -2 4 -15 4394.45 4685.36 78.29 o -4 5 -15 28.38 33.54 26.47 o -1 5 -15 642.23 638.66 30.87 o -3 6 -15 296.30 293.02 24.16 o -5 7 -15 189.00 172.03 27.66 o -2 7 -15 365.19 384.16 30.78 o -7 8 -15 306.04 385.46 47.21 o -4 8 -15 2175.00 2300.87 77.43 o -1 8 -15 719.41 682.39 43.06 o -6 9 -15 460.04 420.81 53.06 o -3 9 -15 38.35 50.85 22.06 o -8 10 -15 123.17 104.29 30.14 o -5 10 -15 99.13 116.00 30.87 o -2 10 -15 200.08 181.56 32.72 o -7 11 -15 106.38 80.48 31.85 o -4 11 -15 291.90 223.75 41.32 o -1 1 -14 10770.20 11809.76 223.61 o 0 2 -14 49348.71 51161.03 810.08 o -2 3 -14 45505.17 43461.05 567.16 o -4 4 -14 5616.37 4901.88 132.39 o -1 4 -14 13950.42 13891.39 187.56 o -3 5 -14 4317.03 4090.77 79.13 o 0 5 -14 4450.89 4265.62 126.62 o -5 6 -14 13116.87 12517.90 216.40 o -2 6 -14 2974.26 2939.70 71.75 o -7 7 -14 5054.71 5143.73 195.26 o -4 7 -14 196.04 192.53 25.05 o -1 7 -14 3634.37 3076.64 81.02 o -6 8 -14 7771.85 7486.13 209.67 o -3 8 -14 4849.76 4751.27 118.76 o 0 8 -14 1287.43 1376.69 83.93 o -8 9 -14 2301.47 2336.70 102.39 o -5 9 -14 4736.05 4437.04 133.23 o -2 9 -14 3264.62 3158.85 92.07 o -10 10 -14 942.80 1091.60 155.94 o -7 10 -14 1273.58 1252.88 86.36 o -4 10 -14 1595.95 1586.00 74.20 o -1 10 -14 1565.91 1584.48 71.60 o -6 11 -14 966.21 881.77 69.21 o -3 11 -14 146.52 131.44 38.19 o -1 3 -13 2517.55 2526.81 46.14 o -3 4 -13 2792.13 2859.45 59.26 o -2 5 -13 3705.71 3991.70 70.34 o -4 6 -13 801.89 775.50 36.38 o -1 6 -13 126.44 109.41 17.76 o -6 7 -13 1414.32 1531.27 65.39 o -3 7 -13 293.33 287.49 28.72 o -5 8 -13 4584.19 4507.38 146.66 o -2 8 -13 437.37 431.82 34.70 o -7 9 -13 124.46 142.63 46.48 o -4 9 -13 58.85 59.78 21.51 o -1 9 -13 359.40 323.97 34.81 o -9 10 -13 25.13 6.23 32.70 o -6 10 -13 362.06 402.73 66.21 o -3 10 -13 22.30 94.46 27.56 o -8 11 -13 199.82 251.98 41.63 o -5 11 -13 50.00 51.04 31.69 o 0 0 -12 17839.75 21160.71 654.30 o -1 2 -12 18426.90 18772.16 254.63 o -3 3 -12 66302.93 76335.04 1357.37 o 0 3 -12 21594.90 20471.63 335.16 o -2 4 -12 28739.86 31020.66 448.37 o -4 5 -12 14136.02 13529.70 244.40 o -1 5 -12 6830.48 6339.55 115.45 o -6 6 -12 9530.98 9784.57 255.00 o -3 6 -12 7486.30 7304.62 142.04 o 0 6 -12 8171.08 8609.03 216.47 o -5 7 -12 230.13 187.52 36.46 o -2 7 -12 6787.30 6698.05 128.56 o -7 8 -12 4743.01 4660.28 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