# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' R3 in R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 775.67 _exptl_crystal_F_000 4176.00 _reflns_d_resolution_high 0.7828 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '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+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, -z' 'y, -x+y, -z' 'x-y, x, -z' '-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+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' _cell_length_a 18.6748 _cell_length_b 18.6748 _cell_length_c 27.5954 _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 2 0 190269.06 177859.22 12497.99 o 0 3 0 11942.45 12525.38 667.45 o -2 4 0 456.81 743.92 87.95 o -4 5 0 35694.91 34333.18 2280.60 o -1 5 0 46852.07 42457.41 3344.92 o -3 6 0 7013.93 7827.23 512.78 o 0 6 0 2478.04 2335.00 130.44 o -5 7 0 31267.61 33217.01 2176.56 o -2 7 0 23023.13 24336.98 1389.79 o -7 8 0 95420.42 90679.96 5895.53 o -4 8 0 29752.17 29748.71 1943.18 o -1 8 0 12842.48 14463.43 1456.04 o -6 9 0 25368.66 27505.42 1368.71 o -3 9 0 42422.69 44785.99 3033.54 o 0 9 0 9915.12 8278.72 888.71 o -8 10 0 119.73 -12.64 94.31 o -5 10 0 8923.37 10499.51 718.98 o -2 10 0 1892.75 2010.96 171.85 o -10 11 0 10883.37 11705.27 508.87 o -7 11 0 5667.68 5171.05 412.80 o -4 11 0 3639.57 3483.40 377.42 o -1 11 0 29837.56 29469.35 1806.26 o -9 12 0 24127.74 22732.75 1384.72 o -6 12 0 999.22 922.22 144.99 o -3 12 0 7007.73 7456.98 691.74 o 0 12 0 3054.24 2797.04 244.39 o -11 13 0 109.60 52.64 167.46 o -8 13 0 8986.95 9694.43 652.41 o -5 13 0 13269.93 13425.47 896.37 o -2 13 0 11589.97 12034.12 664.22 o -13 14 0 8944.65 9432.82 638.64 o -10 14 0 11143.90 10663.40 551.17 o -7 14 0 143.13 -213.32 145.40 o -4 14 0 54420.12 56454.83 3243.08 o -1 14 0 1242.85 1006.02 233.58 o -12 15 0 5237.41 5803.13 493.95 o -9 15 0 645.68 337.68 222.05 o -6 15 0 7657.85 7728.88 671.60 o -3 15 0 5080.76 4472.28 593.65 o 0 15 0 152.09 -97.50 354.27 o -14 16 0 4436.81 3808.31 727.03 o -11 16 0 554.52 381.04 765.47 o -8 16 0 31784.47 32377.87 1517.09 o -5 16 0 1410.74 1313.28 259.34 o -2 16 0 222.19 276.47 247.08 o -16 17 0 8108.26 8444.30 1426.36 o -13 17 0 17824.95 18087.47 1735.25 o -10 17 0 1292.84 1749.07 434.21 o -7 17 0 293.96 58.60 263.51 o -4 17 0 703.09 773.37 358.54 o -1 17 0 1525.04 1272.81 493.90 o -15 18 0 1617.34 515.03 452.47 o -12 18 0 7706.12 8467.63 933.39 o -9 18 0 2092.26 2768.63 392.89 o -6 18 0 333.60 983.66 308.27 o -3 18 0 138.57 -533.16 519.31 o 0 18 0 403.02 371.78 480.53 o -17 19 0 829.40 1081.05 526.97 o -14 19 0 7.00 -238.58 290.87 o -11 19 0 2048.72 2161.68 399.80 o -8 19 0 614.77 759.95 301.02 o -5 19 0 1496.53 1355.71 442.14 o -2 19 0 322.69 27.70 623.17 o -19 20 0 73.46 -131.56 637.02 o -16 20 0 1.73 -306.55 452.14 o -13 20 0 2996.40 2337.67 430.01 o -10 20 0 19.55 -562.11 398.14 o -7 20 0 683.50 -25.03 338.31 o -4 20 0 4549.00 3157.39 969.37 o -1 20 0 112.64 311.58 692.41 o -18 21 0 199.41 49.21 1111.32 o -15 21 0 356.86 -233.45 500.84 o -12 21 0 205.26 412.07 376.20 o -9 21 0 1243.90 2016.64 542.36 o -6 21 0 1827.54 1467.91 886.28 o -3 21 0 746.13 1779.49 907.06 o -17 22 0 642.02 737.68 792.81 o -14 22 0 21.29 -217.38 343.57 o -11 22 0 269.30 -27.73 426.01 o -8 22 0 5.59 210.73 375.37 o -5 22 0 69.18 -138.48 713.18 o -16 23 0 66.06 333.74 650.86 o -13 23 0 19.44 -35.82 585.09 o -10 23 0 968.73 1137.65 528.30 o -7 23 0 0.49 -533.16 789.35 o -3 2 1 405.46 293.02 49.97 o 0 2 1 196629.31 200158.59 7945.51 o -5 3 1 7473.77 8489.12 506.83 o -2 3 1 29545.92 28883.77 2159.29 o 1 3 1 601656.50 657161.06 25943.25 o -7 4 1 5720.69 5422.58 315.15 o -4 4 1 24930.51 24346.62 1496.15 o -1 4 1 99973.68 93321.22 5077.96 o 2 4 1 4031.25 4577.22 236.76 o -9 5 1 1179.33 942.01 123.28 o -6 5 1 15599.95 15778.53 1166.56 o -3 5 1 236860.83 237430.88 17774.17 o 0 5 1 38699.00 35957.67 1940.74 o 3 5 1 3199.61 4238.28 255.43 o -11 6 1 100832.73 100671.23 6948.51 o -8 6 1 1076.10 1172.97 115.51 o -5 6 1 260.70 182.22 57.70 o -2 6 1 1223.51 1376.04 151.82 o 1 6 1 19391.82 18854.20 657.00 o 4 6 1 25797.20 28790.30 1740.73 o -13 7 1 760.87 720.05 187.89 o -10 7 1 232.14 371.85 106.47 o -7 7 1 555.89 470.99 84.29 o -4 7 1 67369.70 70834.02 4600.31 o -1 7 1 475.29 545.99 90.95 o 2 7 1 28575.28 32902.80 1534.53 o 5 7 1 358.93 259.17 207.88 o -15 8 1 356.95 109.05 177.26 o -12 8 1 17505.18 17342.25 1564.58 o -9 8 1 27543.25 27889.81 1450.80 o -6 8 1 99654.34 96764.85 6738.51 o -3 8 1 57223.50 57207.28 4255.59 o 0 8 1 155.06 194.13 115.60 o 3 8 1 49754.94 53295.63 2860.08 o 6 8 1 1643.69 1447.50 262.58 o -17 9 1 14912.52 14937.00 849.48 o -14 9 1 498.17 650.98 240.86 o -11 9 1 6183.51 6404.04 458.81 o -8 9 1 76633.67 81394.12 6037.03 o -5 9 1 2858.44 3591.13 200.89 o -2 9 1 15885.74 14124.86 905.64 o 1 9 1 32537.88 31965.38 2252.03 o 4 9 1 8722.20 9112.96 485.49 o 7 9 1 15217.11 16078.37 883.62 o -19 10 1 3070.14 3403.42 965.91 o -16 10 1 4619.15 4591.67 645.90 o -13 10 1 2875.60 2985.00 245.18 o -10 10 1 503.57 443.00 110.15 o -7 10 1 14125.11 12994.08 782.67 o -4 10 1 33.52 -45.55 91.35 o -1 10 1 71920.58 70855.89 4474.79 o 2 10 1 681.97 379.84 174.90 o 5 10 1 4935.61 5438.88 390.98 o 8 10 1 1210.32 1165.70 342.29 o -21 11 1 689.65 781.38 432.95 o -18 11 1 2220.07 2316.90 374.40 o -15 11 1 24377.99 24936.58 1435.77 o -12 11 1 154.19 124.07 116.89 o -9 11 1 4965.52 4133.28 227.08 o -6 11 1 7189.61 7052.29 331.61 o -3 11 1 24556.64 26798.24 1734.69 o 0 11 1 6105.46 5810.06 630.86 o 3 11 1 1714.82 2100.69 326.58 o 6 11 1 785.05 714.51 308.43 o 9 11 1 3546.51 2839.27 582.72 o -23 12 1 544.53 364.44 910.52 o -20 12 1 123.58 407.31 386.90 o -17 12 1 4398.83 4130.55 639.02 o -14 12 1 24592.25 25197.70 1540.01 o -11 12 1 14727.87 14265.93 900.24 o -8 12 1 1178.36 1038.81 149.70 o -5 12 1 4087.00 4023.52 326.06 o -2 12 1 4090.32 3985.69 317.38 o 1 12 1 423.93 175.26 182.25 o 4 12 1 11817.12 13510.74 1168.10 o 7 12 1 1038.16 865.12 338.73 o 10 12 1 93.16 330.21 444.00 o -22 13 1 17.64 38.72 470.84 o -19 13 1 6.06 418.80 374.14 o -16 13 1 66.94 -103.02 213.67 o -13 13 1 20522.68 21032.71 1941.09 o -10 13 1 20979.19 20964.37 1419.68 o -7 13 1 5731.60 5056.09 431.18 o -4 13 1 53.38 36.08 126.35 o -1 13 1 928.52 669.95 167.85 o 2 13 1 7497.17 7110.55 552.72 o 5 13 1 446.65 437.56 300.43 o 8 13 1 517.20 602.14 372.27 o -21 14 1 12.65 -384.07 647.40 o -18 14 1 4030.32 3034.91 581.62 o -15 14 1 374.59 288.74 245.06 o -12 14 1 911.62 642.75 246.49 o -9 14 1 4744.29 4319.38 481.08 o -6 14 1 17713.37 19428.98 1250.25 o -3 14 1 13785.47 14042.20 908.50 o 0 14 1 11981.00 13001.12 954.11 o 3 14 1 4196.20 4285.30 468.73 o 6 14 1 843.99 1536.08 394.60 o 9 14 1 392.99 764.11 512.87 o -23 15 1 1309.04 1304.71 675.10 o -20 15 1 123.05 697.74 402.35 o -17 15 1 1639.66 2232.36 396.17 o -14 15 1 4278.72 4618.37 621.82 o -11 15 1 2903.64 2446.38 423.81 o -8 15 1 21395.82 19993.18 1069.76 o -5 15 1 109.51 58.19 175.66 o -2 15 1 2055.93 2467.01 539.05 o 1 15 1 7.29 -298.73 348.97 o 4 15 1 809.86 352.17 588.55 o 7 15 1 3.91 -327.67 502.37 o -22 16 1 2314.86 1717.18 983.22 o -19 16 1 159.28 346.20 588.55 o -16 16 1 314.74 188.58 377.77 o -13 16 1 590.88 684.20 294.50 o -10 16 1 636.14 398.83 633.55 o -7 16 1 6386.52 7250.54 1036.10 o -4 16 1 1230.17 804.85 227.44 o -1 16 1 3602.23 3531.17 1049.00 o 2 16 1 10.36 197.34 440.40 o 5 16 1 1907.00 1557.04 612.69 o -21 17 1 21.13 -837.82 678.56 o -18 17 1 5760.53 6575.59 1488.68 o -15 17 1 256.48 427.61 418.91 o -12 17 1 16537.69 17234.63 1527.44 o -9 17 1 2246.73 2285.00 357.86 o -6 17 1 667.98 775.35 297.90 o -3 17 1 1132.92 1523.30 699.33 o 0 17 1 419.17 404.25 457.43 o 3 17 1 760.40 1112.33 560.20 o -20 18 1 532.60 318.51 637.02 o -17 18 1 2149.03 1704.00 555.30 o -14 18 1 9.25 112.53 429.29 o -11 18 1 2013.94 2147.08 387.64 o -8 18 1 39.27 -16.57 240.90 o -5 18 1 449.77 603.81 356.85 o -2 18 1 1143.05 -283.89 567.78 o 1 18 1 1428.25 761.65 706.26 o 4 18 1 1545.51 2232.26 678.26 o -19 19 1 204.32 -519.31 664.71 o -16 19 1 13.26 -158.10 439.34 o -13 19 1 8232.05 9852.17 896.17 o -10 19 1 63.57 -94.41 324.21 o -7 19 1 2278.30 2407.85 408.13 o -4 19 1 1477.96 2007.99 830.89 o -1 19 1 28.00 -166.18 623.17 o 2 19 1 702.23 41.54 727.03 o -21 20 1 11.26 339.28 727.03 o -18 20 1 939.54 96.81 519.50 o -15 20 1 4460.53 5133.32 1152.86 o -12 20 1 2447.86 2441.45 640.74 o -9 20 1 1406.71 1621.94 489.21 o -6 20 1 354.61 -34.62 657.79 o -3 20 1 13.03 -221.57 650.86 o 0 20 1 300.96 173.10 706.26 o -20 21 1 111.63 360.05 761.65 o -17 21 1 166.42 -492.76 456.19 o -14 21 1 414.22 -169.80 506.53 o -11 21 1 31.76 315.82 320.13 o -8 21 1 2542.51 2163.89 948.60 o -5 21 1 5.70 124.63 733.95 o -2 21 1 4762.22 5255.39 1274.03 o -16 22 1 267.04 -84.04 511.08 o -13 22 1 899.58 1195.60 437.27 o -10 22 1 3006.91 4429.02 721.84 o -7 22 1 342.84 360.05 823.97 o -4 22 1 42.05 13.85 817.04 o -15 23 1 546.70 443.49 613.73 o -12 23 1 12.59 -469.29 423.41 o -9 23 1 257.98 1073.23 976.30 o -2 2 2 155.72 251.78 42.32 o 1 2 2 32408.44 35191.00 1503.11 o -4 3 2 109.75 358.61 66.96 o -1 3 2 125200.52 123367.45 4543.55 o 2 3 2 26947.40 25734.88 2717.79 o -6 4 2 167.57 167.53 58.58 o -3 4 2 144713.41 139608.86 11456.08 o 0 4 2 62.19 187.65 86.95 o 3 4 2 3522.54 3228.39 199.88 o -8 5 2 2013.90 2714.51 279.12 o -5 5 2 56631.59 57454.98 4052.87 o -2 5 2 187759.38 189382.75 11476.84 o 1 5 2 7396.87 7777.63 296.22 o 4 5 2 36547.29 35878.39 2340.57 o -10 6 2 25697.46 26707.55 2359.86 o -7 6 2 37774.53 36878.66 2414.93 o -4 6 2 321928.41 308164.56 21370.72 o -1 6 2 2569.90 2701.10 155.69 o 2 6 2 94826.40 91485.21 4887.31 o 5 6 2 1964.37 1921.53 218.45 o -12 7 2 3526.90 3167.87 260.21 o -9 7 2 3644.92 3456.05 279.13 o -6 7 2 34965.30 33100.07 2551.12 o -3 7 2 1756.06 2449.67 191.25 o 0 7 2 11011.92 12881.59 1142.52 o 3 7 2 4479.75 4504.89 241.34 o 6 7 2 12816.42 12665.23 1118.19 o -14 8 2 1582.40 967.63 206.03 o -11 8 2 5444.04 5281.04 680.43 o -8 8 2 82851.38 81498.66 5043.76 o -5 8 2 1091.88 1119.11 104.81 o -2 8 2 141.10 57.43 102.68 o 1 8 2 6508.56 6352.26 333.45 o 4 8 2 5255.04 4812.74 510.84 o 7 8 2 16084.83 18016.35 1509.45 o -16 9 2 8143.34 7457.58 601.64 o -13 9 2 5906.12 5283.42 706.58 o -10 9 2 55383.92 51248.78 3514.07 o -7 9 2 4393.97 5802.33 375.71 o -4 9 2 4439.82 4347.07 229.36 o -1 9 2 3564.60 4023.73 320.50 o 2 9 2 2471.70 2719.17 282.01 o 5 9 2 2347.12 2913.08 287.64 o 8 9 2 83.21 -117.59 236.86 o -18 10 2 1444.47 1664.77 419.81 o -15 10 2 5354.44 5414.18 394.10 o -12 10 2 164.25 189.14 111.68 o -9 10 2 15734.28 15459.23 905.56 o -6 10 2 89.78 16.04 147.26 o -3 10 2 48787.79 46103.78 4016.29 o 0 10 2 13034.40 13905.98 748.95 o 3 10 2 7975.87 7863.04 457.73 o 6 10 2 134.95 171.65 207.87 o 9 10 2 559.67 170.54 297.48 o -20 11 2 945.09 1755.31 695.87 o -17 11 2 2571.32 2551.25 312.41 o -14 11 2 131.06 7.88 143.61 o -11 11 2 450.08 282.40 111.94 o -8 11 2 12947.12 12900.89 687.76 o -5 11 2 97561.15 98653.60 5492.80 o -2 11 2 15559.07 15179.63 1517.56 o 1 11 2 5.56 -114.57 158.38 o 4 11 2 3408.44 3951.44 352.18 o 7 11 2 7677.28 7730.77 803.77 o 10 11 2 313.64 149.86 423.69 o -22 12 2 2548.35 3318.63 817.04 o -19 12 2 6299.19 5887.42 694.92 o -16 12 2 1184.19 1022.67 270.84 o -13 12 2 8829.37 9131.37 646.17 o -10 12 2 2215.78 2164.75 176.34 o -7 12 2 28294.24 28543.85 1258.53 o -4 12 2 1655.87 1843.83 186.94 o -1 12 2 9238.82 10416.55 601.98 o 2 12 2 15650.33 16274.88 825.57 o 5 12 2 1032.44 1167.41 490.59 o 8 12 2 2012.05 1682.09 582.52 o 11 12 2 155.65 1037.16 536.92 o -21 13 2 522.10 497.53 418.31 o -18 13 2 5976.87 6983.95 1025.96 o -15 13 2 13249.88 12013.68 1839.38 o -12 13 2 345.58 107.90 165.25 o -9 13 2 1741.89 1999.89 228.50 o -6 13 2 9514.93 9334.65 758.28 o -3 13 2 2798.42 3196.12 467.10 o 0 13 2 10123.14 11000.32 841.90 o 3 13 2 4154.98 4258.04 649.48 o 6 13 2 1249.17 820.29 350.13 o 9 13 2 641.87 1836.25 544.97 o -23 14 2 346.62 444.53 496.97 o -20 14 2 4654.41 5435.32 708.55 o -17 14 2 2513.32 2201.93 869.85 o -14 14 2 27675.75 24106.38 3873.65 o -11 14 2 4647.00 4500.89 415.14 o -8 14 2 3650.98 3584.53 795.92 o -5 14 2 74.72 54.35 166.30 o -2 14 2 17367.53 19190.92 1522.87 o 1 14 2 173.21 464.13 242.22 o 4 14 2 3457.13 4541.71 776.73 o 7 14 2 1332.16 1006.46 446.59 o -22 15 2 290.63 -28.43 709.72 o -19 15 2 96.72 166.54 317.22 o -16 15 2 344.82 288.93 481.00 o -13 15 2 18004.05 18915.22 1539.33 o -10 15 2 34788.24 33164.25 3612.18 o -7 15 2 6551.45 5071.61 440.57 o -4 15 2 31.47 -155.79 188.89 o -1 15 2 2971.83 3744.55 424.20 o 2 15 2 1163.96 1498.77 511.57 o 5 15 2 984.02 1270.98 573.76 o 8 15 2 375.44 913.01 634.00 o -21 16 2 430.92 389.41 436.22 o -18 16 2 560.28 203.39 278.89 o -15 16 2 9.62 548.93 529.69 o -12 16 2 5272.70 6044.37 513.41 o -9 16 2 6433.68 5960.58 497.03 o -6 16 2 4847.19 4269.52 432.39 o -3 16 2 91.46 -130.74 331.21 o 0 16 2 165.70 -74.28 398.94 o 3 16 2 77.52 172.99 463.86 o 6 16 2 5.51 113.35 535.30 o -20 17 2 568.84 -228.50 581.62 o -17 17 2 858.95 1575.56 503.50 o -14 17 2 640.46 113.87 420.95 o -11 17 2 335.89 -225.30 529.69 o -8 17 2 2323.19 2097.22 518.80 o -5 17 2 7241.03 7269.32 576.55 o -2 17 2 290.71 -249.27 519.31 o 1 17 2 4058.32 4244.47 976.30 o 4 17 2 111.11 266.67 538.13 o -22 18 2 2867.13 2956.59 1052.46 o -19 18 2 389.40 513.08 813.58 o -16 18 2 2705.63 3594.54 955.53 o -13 18 2 2648.99 2363.64 390.99 o -10 18 2 2220.57 1988.32 365.38 o -7 18 2 11979.19 13302.59 1034.37 o -4 18 2 3985.09 4839.94 1031.69 o -1 18 2 8.29 -332.36 574.70 o 2 18 2 92.53 540.08 740.88 o -21 19 2 990.53 1426.36 879.36 o -18 19 2 158.36 760.80 517.88 o -15 19 2 164.80 -152.57 491.61 o -12 19 2 91.94 351.05 380.75 o -9 19 2 243.88 -219.00 262.09 o -6 19 2 79.52 -520.81 347.21 o -3 19 2 514.68 -173.10 630.09 o 0 19 2 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