# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' wal12t in I 41/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 755.48 _exptl_crystal_F_000 2760.00 _reflns_d_resolution_high 0.6195 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z' '-y+3/4, x+1/4, z+1/4' 'y+1/4, -x+1/4, z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' '-y+5/4, x+3/4, z+3/4' 'y+3/4, -x+3/4, z+3/4' '-x, -y, -z' 'x, y-1/2, -z' 'y-3/4, -x-1/4, -z-1/4' '-y-1/4, x-1/4, -z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' '-y+1/4, x+1/4, -z+1/4' _cell_length_a 12.9000 _cell_length_b 12.9000 _cell_length_c 30.3300 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 0 2 0 126967.58 133700.11 1976.12 o 2 2 0 37285.71 37339.60 345.43 o -2 4 0 391450.28 434597.69 5368.20 o 0 4 0 55375.61 52659.77 309.31 o 2 4 0 34198.23 31809.08 206.16 o 4 4 0 34521.63 33348.08 294.03 o -4 6 0 240917.55 248178.89 1702.26 o -2 6 0 307331.53 328285.28 2212.63 o 0 6 0 4224.77 3682.54 226.41 o 2 6 0 23720.09 22156.73 236.06 o 4 6 0 17557.20 16465.73 314.66 o 6 6 0 82559.06 83335.44 1067.41 o -6 8 0 25786.28 26285.19 504.14 o -4 8 0 9685.04 8852.75 298.17 o -2 8 0 23552.31 23877.60 820.61 o 0 8 0 21666.47 20413.22 504.88 o 2 8 0 185257.47 193617.81 2377.41 o 4 8 0 21751.43 21076.87 327.73 o 6 8 0 9680.31 9308.05 330.74 o 8 8 0 35847.47 34070.91 476.40 o -8 10 0 23374.24 22921.18 480.14 o -6 10 0 88242.00 91030.73 1143.16 o -4 10 0 44602.91 42196.38 798.97 o -2 10 0 12448.48 13442.75 388.50 o 0 10 0 34785.59 35486.56 681.53 o 2 10 0 2363.57 2029.02 228.12 o 4 10 0 38127.72 38295.64 497.87 o 6 10 0 20645.22 20621.14 424.40 o 8 10 0 4663.45 5185.39 421.80 o 10 10 0 516.48 946.43 474.88 o -10 12 0 4042.94 3111.07 694.45 o -8 12 0 44319.98 42891.35 627.97 o -6 12 0 18032.19 16834.38 499.03 o -4 12 0 1779.01 2159.27 456.09 o -2 12 0 26408.43 26359.35 623.65 o 0 12 0 32514.55 32620.24 874.40 o 2 12 0 7795.21 7742.28 418.01 o 4 12 0 19274.74 18985.88 393.90 o 6 12 0 11528.52 12228.39 503.58 o 8 12 0 34317.01 33700.19 601.58 o 10 12 0 5008.28 5069.08 619.80 o -8 14 0 12816.91 11687.01 543.87 o -6 14 0 8483.18 8697.43 552.73 o -4 14 0 530.10 884.46 443.96 o -2 14 0 50067.54 49439.94 1208.18 o 0 14 0 3704.50 3648.74 425.73 o 2 14 0 15602.31 14642.06 536.40 o 4 14 0 21358.88 21688.20 608.70 o 6 14 0 9502.77 9730.55 1023.85 o 8 14 0 2319.18 3260.94 655.65 o 10 14 0 4008.21 3852.66 939.82 o -6 16 0 3884.13 4082.95 902.48 o -4 16 0 2255.94 2032.49 492.35 o -2 16 0 10097.84 10238.88 757.47 o 0 16 0 4545.52 4629.56 611.65 o 2 16 0 6929.75 7233.06 627.48 o 4 16 0 11245.80 10047.12 880.07 o 6 16 0 8664.65 7512.37 1008.29 o 8 16 0 3533.55 3504.11 952.27 o 10 16 0 4334.87 5676.29 1226.13 o -6 18 0 51.69 267.63 715.76 o -4 18 0 3834.57 3970.91 952.27 o -2 18 0 2333.99 2732.34 865.14 o 0 18 0 3278.44 2676.32 840.24 o 2 18 0 3911.55 3398.30 964.72 o 4 18 0 14207.02 13599.44 1039.41 o 6 18 0 505.46 1369.28 1101.65 o 8 18 0 6195.40 5912.80 958.50 o 10 18 0 232.20 0.00 846.46 o -4 20 0 11804.89 14184.50 1163.89 o -2 20 0 260.88 815.34 1070.53 o 0 20 0 6434.63 7344.32 1251.02 o 2 20 0 798.81 970.94 877.58 o 4 20 0 2556.88 3292.50 1381.73 o -1 2 1 149302.02 154616.67 1643.14 o 1 2 1 20741.11 20477.42 236.28 o -2 3 1 570748.00 621577.69 1556.23 o 0 3 1 29408.29 28791.23 210.11 o 2 3 1 12137.20 13130.13 245.30 o -3 4 1 61329.27 60634.15 689.61 o -1 4 1 1355.72 1876.03 92.48 o 1 4 1 16552.10 17167.40 247.01 o 3 4 1 42293.80 41824.08 174.05 o -4 5 1 60213.95 61685.36 559.94 o -2 5 1 5352.60 4738.79 177.62 o 0 5 1 105.89 305.30 95.55 o 2 5 1 1452.71 1509.12 103.12 o 4 5 1 108916.18 113192.13 695.55 o -5 6 1 1113.20 1329.23 168.15 o -3 6 1 1272.71 1377.25 163.41 o -1 6 1 18585.40 18734.04 192.92 o 1 6 1 9017.24 8683.50 175.50 o 3 6 1 27426.90 27559.07 346.00 o 5 6 1 3640.46 3498.62 218.50 o -6 7 1 4572.03 4110.67 282.69 o -4 7 1 175172.95 181354.05 769.09 o -2 7 1 18720.80 16973.84 334.14 o 0 7 1 19730.84 20689.68 196.16 o 2 7 1 12110.91 11606.10 146.44 o 4 7 1 2453.42 2090.19 163.96 o 6 7 1 1795.77 1248.21 204.41 o -7 8 1 4106.40 3837.91 212.30 o -5 8 1 30760.12 30456.23 299.91 o -3 8 1 16855.51 16903.88 232.38 o -1 8 1 841.02 775.78 103.62 o 1 8 1 37591.61 39010.42 323.90 o 3 8 1 4249.00 4216.77 131.29 o 5 8 1 3697.31 3654.10 179.07 o 7 8 1 156.82 360.05 156.69 o -8 9 1 2082.96 2453.03 225.23 o -6 9 1 43150.68 42540.90 368.63 o -4 9 1 5029.15 4984.06 218.24 o -2 9 1 184.16 685.51 184.07 o 0 9 1 8182.05 7822.09 145.40 o 2 9 1 52789.15 51961.43 401.43 o 4 9 1 11817.83 11813.31 211.68 o 6 9 1 6890.33 7486.94 252.72 o 8 9 1 6136.55 6566.28 295.50 o -9 10 1 15545.35 14017.43 405.86 o -7 10 1 4416.25 4873.15 244.05 o -5 10 1 11486.21 11288.66 273.73 o -3 10 1 4225.75 4288.65 221.56 o -1 10 1 719.27 852.65 218.40 o 1 10 1 30797.47 31934.38 363.05 o 3 10 1 9653.18 9379.24 211.42 o 5 10 1 16440.49 16912.90 259.28 o 7 10 1 2145.43 2463.42 263.97 o 9 10 1 9510.85 9142.50 353.50 o -10 11 1 3424.96 3224.16 423.39 o -8 11 1 4840.48 4479.18 285.98 o -6 11 1 19665.16 18782.82 331.01 o -4 11 1 4878.25 4951.94 269.31 o -2 11 1 193.40 584.22 236.62 o 0 11 1 9999.47 10063.27 282.09 o 2 11 1 9006.39 8737.18 378.09 o 4 11 1 2057.85 1982.92 192.76 o 6 11 1 27471.79 26807.37 354.40 o 8 11 1 6073.45 5858.11 330.49 o 10 11 1 1185.99 1277.61 312.21 o -11 12 1 555.37 1036.87 645.34 o -9 12 1 209.94 573.86 459.78 o -7 12 1 39.83 395.51 263.21 o -5 12 1 9343.31 8863.31 307.38 o -3 12 1 4333.86 4445.86 297.22 o -1 12 1 23077.49 23648.46 340.75 o 1 12 1 9059.63 8948.16 344.86 o 3 12 1 2513.69 2554.83 285.52 o 5 12 1 2363.38 2102.65 220.29 o 7 12 1 7380.09 7007.30 354.49 o 9 12 1 8543.04 8144.43 354.98 o 11 12 1 1049.40 666.48 353.03 o -10 13 1 3037.22 2817.21 531.36 o -8 13 1 23299.44 20126.20 741.50 o -6 13 1 9358.01 8815.55 375.61 o -4 13 1 8857.82 8254.91 342.29 o -2 13 1 1061.96 1500.84 277.76 o 0 13 1 6004.97 6247.69 290.01 o 2 13 1 1855.23 1867.06 294.51 o 4 13 1 3970.16 3981.08 332.88 o 6 13 1 2518.41 2659.39 305.75 o 8 13 1 3926.06 3963.83 350.25 o 10 13 1 3824.67 3321.72 366.57 o -7 14 1 222.35 565.21 313.20 o -5 14 1 3119.98 3119.14 358.06 o -3 14 1 2540.83 2719.28 321.16 o -1 14 1 1807.83 2027.13 309.39 o 1 14 1 9204.65 9080.52 367.50 o 3 14 1 2489.12 2407.85 329.87 o 5 14 1 970.45 1179.40 295.99 o 7 14 1 6653.46 6178.50 599.73 o 9 14 1 865.13 948.15 394.95 o 11 14 1 6258.44 6297.14 677.56 o -8 15 1 2806.51 3659.71 840.24 o -6 15 1 470.11 625.78 349.46 o -4 15 1 4349.88 3992.85 384.44 o -2 15 1 7079.46 6599.55 367.24 o 0 15 1 6712.72 6427.07 380.80 o 2 15 1 2427.84 2499.27 358.04 o 4 15 1 5932.13 5877.02 399.63 o 6 15 1 3839.05 3878.39 457.08 o 8 15 1 3108.49 3227.38 611.42 o 10 15 1 707.66 1311.84 671.15 o -7 16 1 414.78 749.50 563.37 o -5 16 1 516.91 696.84 423.88 o -3 16 1 5590.80 4852.16 420.95 o -1 16 1 1300.88 1808.50 356.44 o 1 16 1 5283.48 4871.59 381.69 o 3 16 1 616.82 1284.04 353.65 o 5 16 1 8871.07 8455.56 578.62 o 7 16 1 4707.60 5285.43 752.00 o 9 16 1 1774.67 2050.54 588.44 o 11 16 1 84.19 621.94 585.92 o -8 17 1 5844.26 6653.46 1132.77 o -6 17 1 88.92 339.33 580.89 o -4 17 1 5136.27 5108.86 621.19 o -2 17 1 714.42 412.54 576.49 o 0 17 1 2451.16 2263.04 558.46 o 2 17 1 11759.31 11006.40 609.25 o 4 17 1 356.69 916.23 578.42 o 6 17 1 810.42 1023.99 693.98 o 8 17 1 228.29 926.70 706.27 o 10 17 1 86.25 137.15 612.67 o -7 18 1 5078.18 4943.60 661.01 o -5 18 1 59.05 280.20 551.48 o -3 18 1 1954.88 2364.82 637.96 o -1 18 1 393.17 245.85 501.72 o 1 18 1 2277.17 1830.33 518.20 o 3 18 1 837.83 1298.74 652.21 o 5 18 1 3735.80 4015.49 673.19 o 7 18 1 2144.92 2265.27 772.75 o 9 18 1 1798.14 1000.36 665.29 o -6 19 1 5012.59 4926.25 818.92 o -4 19 1 309.45 321.35 593.55 o -2 19 1 2186.75 2418.02 712.97 o 0 19 1 1614.98 1412.35 590.64 o 2 19 1 5000.61 4677.99 715.76 o 4 19 1 2441.53 1863.54 980.28 o 6 19 1 3134.34 3072.45 805.35 o 8 19 1 589.43 980.59 655.71 o -5 20 1 2979.70 3522.90 756.70 o -3 20 1 315.10 586.65 747.83 o -1 20 1 17.67 368.83 697.71 o 1 20 1 276.50 355.25 678.72 o 3 20 1 1635.50 1848.42 645.12 o 5 20 1 875.29 1874.43 725.57 o 0 2 2 6.65 254.61 69.52 o 2 2 2 560.95 625.26 106.36 o -1 3 2 24138.14 24462.97 167.08 o 1 3 2 19713.52 18593.38 198.64 o 3 3 2 27591.38 30969.92 244.67 o -2 4 2 27430.26 27202.42 432.75 o 0 4 2 3520.35 3833.02 112.71 o 2 4 2 1069.69 1267.05 89.31 o 4 4 2 10626.93 11432.95 117.29 o -3 5 2 166202.75 174919.47 560.15 o -1 5 2 8877.50 8180.39 119.19 o 1 5 2 18480.13 16650.63 250.56 o 3 5 2 4142.51 3677.64 98.38 o 5 5 2 3114.79 2425.63 141.26 o -4 6 2 200.33 659.50 150.40 o -2 6 2 2840.06 2806.22 159.40 o 0 6 2 2093.32 1911.92 115.45 o 2 6 2 1722.13 1758.48 120.21 o 4 6 2 3222.97 3202.26 117.05 o 6 6 2 64.08 230.75 173.02 o -5 7 2 11265.96 11096.13 298.99 o -3 7 2 146.16 514.07 176.91 o -1 7 2 28330.38 28208.02 386.31 o 1 7 2 11443.88 11331.02 177.33 o 3 7 2 32746.99 33411.44 293.11 o 5 7 2 19206.52 19528.46 235.20 o 7 7 2 6209.79 6240.19 227.45 o -6 8 2 6463.61 5955.69 207.48 o -4 8 2 15.16 332.47 185.75 o -2 8 2 1791.20 2123.59 172.96 o 0 8 2 340.57 720.81 119.99 o 2 8 2 4118.37 4190.32 128.56 o 4 8 2 1960.40 2135.40 156.10 o 6 8 2 45.52 204.43 166.09 o 8 8 2 8458.29 8111.90 255.13 o -7 9 2 257.14 345.01 210.88 o -5 9 2 346.20 377.15 177.07 o -3 9 2 1693.91 1618.33 198.76 o -1 9 2 22437.67 22503.52 260.98 o 1 9 2 19851.27 19582.05 237.36 o 3 9 2 31680.76 31425.65 270.99 o 5 9 2 2621.70 2429.36 156.62 o 7 9 2 2780.07 2815.75 214.97 o 9 9 2 2237.01 2589.61 258.06 o -8 10 2 2439.14 2254.17 320.56 o -6 10 2 1876.59 1841.66 238.80 o -4 10 2 153.34 361.03 198.76 o -2 10 2 4243.73 4002.33 215.51 o 0 10 2 168.29 420.10 199.43 o 2 10 2 79.20 358.09 154.06 o 4 10 2 1540.37 1617.67 195.22 o 6 10 2 453.34 557.02 232.34 o 8 10 2 7.50 171.82 234.78 o 10 10 2 228.17 272.84 179.98 o -9 11 2 3653.67 3604.16 331.88 o -7 11 2 37948.46 35860.67 547.41 o -5 11 2 441.02 217.58 197.99 o -3 11 2 3131.90 3566.99 270.50 o -1 11 2 1211.81 1467.80 226.59 o 1 11 2 4004.12 3817.30 193.62 o 3 11 2 10443.05 10624.52 241.45 o 5 11 2 2709.60 2643.99 254.50 o 7 11 2 3157.19 4019.93 301.72 o 9 11 2 7398.66 6951.60 334.06 o 11 11 2 2978.92 2556.28 344.83 o -10 12 2 522.83 442.53 535.11 o -8 12 2 294.07 475.75 349.01 o -6 12 2 3281.69 2762.31 282.91 o -4 12 2 296.29 730.79 256.25 o -2 12 2 485.23 637.09 226.02 o 0 12 2 0.43 427.62 232.68 o 2 12 2 375.44 562.09 245.01 o 4 12 2 273.32 434.91 223.03 o 6 12 2 8111.71 7622.60 338.27 o 8 12 2 801.44 574.70 308.19 o 10 12 2 940.88 681.90 441.99 o 12 12 2 83.40 192.94 759.33 o -9 13 2 992.59 1070.53 396.01 o -7 13 2 1252.47 1848.22 319.22 o -5 13 2 4349.11 4131.34 324.77 o -3 13 2 6111.56 6183.27 327.13 o -1 13 2 10571.26 10822.57 333.01 o 1 13 2 1450.80 1684.63 280.11 o 3 13 2 232.52 691.81 272.59 o 5 13 2 4029.14 4524.15 327.80 o 7 13 2 7018.70 7390.73 407.93 o 9 13 2 12996.95 12549.29 458.52 o 11 13 2 2033.09 2141.06 846.46 o -8 14 2 1536.09 1583.16 445.00 o -6 14 2 14.55 468.45 315.59 o -4 14 2 9.86 159.93 300.05 o -2 14 2 818.42 1003.24 288.46 o 0 14 2 2224.69 2056.55 270.55 o 2 14 2 1174.10 1312.56 298.02 o 4 14 2 197.35 721.58 319.55 o 6 14 2 34.73 691.42 377.51 o 8 14 2 1621.16 1945.48 372.39 o 10 14 2 223.68 730.88 547.60 o 12 14 2 111.26 0.00 690.86 o -7 15 2 1605.37 2194.44 422.50 o -5 15 2 3261.46 3047.13 373.10 o -3 15 2 9411.09 8750.26 430.90 o -1 15 2 13193.00 12952.75 606.90 o 1 15 2 164.64 496.27 323.26 o 3 15 2 1527.23 1982.34 332.53 o 5 15 2 45.43 498.93 329.50 o 7 15 2 2273.24 3103.37 653.90 o 9 15 2 2269.89 2480.67 662.38 o 11 15 2 982.97 914.93 740.66 o -8 16 2 12.12 323.65 628.62 o -6 16 2 214.56 403.85 493.14 o -4 16 2 307.19 526.97 392.19 o -2 16 2 30.47 299.53 451.30 o 0 16 2 284.35 730.03 328.16 o 2 16 2 12.75 285.95 314.59 o 4 16 2 43.68 584.39 348.15 o 6 16 2 25.30 633.89 490.49 o 8 16 2 39.82 598.40 530.01 o 10 16 2 10.03 643.21 604.16 o 12 16 2 359.56 199.17 989.62 o -7 17 2 131.62 454.35 815.34 o -5 17 2 1918.49 2398.14 598.03 o -3 17 2 2473.26 2124.25 524.75 o -1 17 2 5436.66 5174.38 611.36 o 1 17 2 977.04 1440.25 556.40 o 3 17 2 2219.85 2537.57 520.92 o 5 17 2 2715.55 2964.22 702.86 o 7 17 2 2096.09 2531.00 619.80 o 9 17 2 811.86 764.65 697.73 o 11 17 2 890.18 839.29 716.36 o -8 18 2 687.58 572.61 921.15 o -6 18 2 127.04 554.23 657.86 o -4 18 2 80.88 303.95 554.73 o -2 18 2 19.20 186.41 565.35 o 0 18 2 198.03 476.51 541.43 o 2 18 2 395.77 546.40 616.10 o 4 18 2 352.13 357.88 629.35 o 6 18 2 1.75 359.34 730.41 o 8 18 2 598.27 765.99 721.72 o 10 18 2 284.15 408.36 683.31 o -7 19 2 925.43 1033.18 1058.08 o -5 19 2 8937.95 8141.00 821.72 o -3 19 2 54.62 572.92 771.78 o -1 19 2 1108.14 1074.16 593.55 o 1 19 2 776.40 832.28 713.33 o 3 19 2 2490.74 2663.08 743.77 o 5 19 2 5881.38 5551.38 870.21 o 7 19 2 346.13 515.76 785.43 o -4 20 2 365.65 621.24 742.37 o -2 20 2 17.95 272.35 681.48 o 0 20 2 22.36 614.17 655.90 o 2 20 2 81.93 352.50 669.40 o 4 20 2 64.84 102.70 800.99 o -1 2 3 20843.02 19483.04 215.25 o 1 2 3 380.62 470.32 73.28 o -2 3 3 91077.73 90186.73 385.83 o 0 3 3 11029.61 10591.22 147.42 o 2 3 3 605.67 389.43 91.29 o -3 4 3 435.22 684.78 152.14 o -1 4 3 21975.60 23514.62 365.51 o 1 4 3 2456.74 2210.87 99.27 o 3 4 3 777.77 662.54 80.79 o -4 5 3 60237.19 63145.48 783.54 o -2 5 3 22882.18 22579.48 364.85 o 0 5 3 491.28 937.85 98.58 o 2 5 3 2500.21 2182.27 105.01 o 4 5 3 16665.95 17231.68 190.67 o -5 6 3 2456.39 2240.38 183.86 o -3 6 3 9546.15 9483.91 379.81 o -1 6 3 29254.12 28822.01 367.57 o 1 6 3 235.91 322.53 105.84 o 3 6 3 4213.40 4254.08 124.20 o 5 6 3 8716.94 8123.55 212.51 o -6 7 3 2560.48 2585.66 229.33 o -4 7 3 4827.00 5108.90 202.37 o -2 7 3 2249.82 2185.05 106.25 o 0 7 3 15465.66 15700.17 165.53 o 2 7 3 16612.26 16168.96 164.35 o 4 7 3 5312.92 5529.06 163.54 o 6 7 3 28.51 502.83 176.95 o -7 8 3 1563.77 1617.00 176.35 o -5 8 3 7283.82 7197.75 262.93 o -3 8 3 759.04 1076.84 207.02 o -1 8 3 5575.95 5273.84 144.17 o 1 8 3 18655.02 18244.63 166.31 o 3 8 3 23185.75 22880.18 251.77 o 5 8 3 2825.13 2890.14 192.33 o 7 8 3 2641.67 2602.63 238.68 o -8 9 3 50.72 322.49 222.19 o -6 9 3 11065.61 11083.50 320.35 o -4 9 3 1425.07 1447.46 172.91 o -2 9 3 642.14 857.57 193.55 o 0 9 3 4040.44 3814.09 160.61 o 2 9 3 3764.73 3752.71 144.07 o 4 9 3 5930.87 5736.11 189.34 o 6 9 3 240.51 382.21 195.88 o 8 9 3 132.38 364.44 229.90 o -9 10 3 130.27 205.26 294.95 o -7 10 3 314.74 228.28 218.06 o -5 10 3 1638.50 1547.04 231.20 o -3 10 3 22.52 306.21 176.84 o -1 10 3 484.51 704.92 219.39 o 1 10 3 8246.27 8217.78 192.92 o 3 10 3 7769.84 7377.39 225.36 o 5 10 3 1406.72 1362.87 201.39 o 7 10 3 256.86 590.28 251.42 o 9 10 3 2085.23 1904.82 323.03 o -10 11 3 3629.75 3024.49 492.33 o -8 11 3 9220.99 8365.47 378.86 o -6 11 3 16.25 255.10 228.04 o -4 11 3 142.18 319.88 218.98 o -2 11 3 934.20 841.25 232.86 o 0 11 3 9352.45 9332.67 257.77 o 2 11 3 6306.73 6370.75 274.00 o 4 11 3 1979.39 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