# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' csalpriscc in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 475.54 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.6199 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' _cell_length_a 4.6340 _cell_length_b 14.6720 _cell_length_c 15.1530 _cell_angle_alpha 90.000 _cell_angle_beta 93.110 _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 1 1 -24 22.97 33.60 75.60 o 0 2 -24 1624.73 1591.33 154.09 o 1 3 -24 813.11 753.41 75.62 o 0 4 -24 5707.79 5502.13 319.86 o -1 1 -23 2054.96 2045.54 156.92 o 1 1 -23 511.30 618.91 70.01 o -2 2 -23 1563.16 1454.01 151.28 o 0 2 -23 863.52 1285.60 179.26 o 2 2 -23 351.58 322.04 81.21 o -1 3 -23 2994.38 3024.51 162.58 o 1 3 -23 977.27 952.34 84.03 o 0 4 -23 1529.49 1496.03 201.71 o 2 4 -23 463.23 448.07 81.21 o -1 5 -23 658.61 579.73 128.83 o 1 5 -23 63.15 81.20 50.40 o 0 6 -23 1882.02 2045.39 165.31 o 2 6 -23 158.27 117.61 89.60 o 1 7 -23 174.31 98.01 53.20 o 2 0 -22 466.62 408.87 84.01 o -1 1 -22 5025.77 4965.43 210.40 o 1 1 -22 2907.84 3075.00 148.56 o 3 1 -22 1353.65 1451.11 114.86 o -2 2 -22 311.89 383.64 92.41 o 0 2 -22 123.52 201.61 72.80 o 2 2 -22 103.31 25.20 64.40 o -1 3 -22 4385.96 4422.89 201.93 o 1 3 -22 3120.82 3195.77 131.76 o 3 3 -22 5044.09 5060.52 230.02 o -2 4 -22 471.64 501.28 95.22 o 0 4 -22 239.93 176.41 117.61 o 2 4 -22 619.34 537.72 72.82 o -1 5 -22 5867.84 5878.85 308.67 o 1 5 -22 3526.01 3448.56 128.97 o 3 5 -22 1015.06 773.08 140.05 o -2 6 -22 124.43 -8.40 92.40 o 0 6 -22 65.89 0.00 95.20 o 2 6 -22 689.61 669.36 67.22 o -1 7 -22 1158.02 1249.32 168.07 o 1 7 -22 4333.16 4473.17 171.07 o 0 8 -22 191.85 151.21 81.20 o 2 8 -22 16.12 0.00 53.20 o -1 9 -22 2060.24 1602.78 212.96 o 1 9 -22 1382.36 1249.42 98.05 o 0 10 -22 137.60 25.20 123.20 o -3 1 -21 1103.64 1162.46 137.25 o -1 1 -21 2991.95 2965.84 131.75 o 1 1 -21 3917.53 4341.08 140.22 o 3 1 -21 3166.73 3145.33 162.59 o -2 2 -21 555.16 604.92 109.22 o 0 2 -21 251.36 386.43 53.20 o 2 2 -21 637.57 579.74 61.61 o 4 2 -21 47.10 44.80 70.00 o -3 3 -21 517.91 543.30 109.22 o -1 3 -21 789.57 722.61 95.23 o 1 3 -21 2023.35 2093.24 86.87 o 3 3 -21 1343.67 1140.16 106.45 o -2 4 -21 220.24 184.81 86.81 o 0 4 -21 832.94 887.88 81.23 o 2 4 -21 846.69 731.03 64.42 o -3 5 -21 142.51 156.81 95.20 o -1 5 -21 259.49 182.02 53.20 o 1 5 -21 819.26 747.83 64.42 o 3 5 -21 219.82 347.22 103.61 o -2 6 -21 4010.21 3858.53 179.47 o 0 6 -21 4777.76 4903.39 244.05 o 2 6 -21 4979.11 5049.48 182.34 o -1 7 -21 66.40 95.20 89.60 o 1 7 -21 97.69 126.00 53.20 o 3 7 -21 20.67 25.20 95.20 o -2 8 -21 164.24 81.20 53.20 o 0 8 -21 1117.16 991.61 114.85 o 2 8 -21 1741.98 1697.88 100.86 o -1 9 -21 556.72 526.50 100.82 o 1 9 -21 816.07 851.45 75.62 o 0 10 -21 1683.66 1409.27 137.28 o 2 10 -21 3772.63 3513.21 176.64 o -1 11 -21 276.29 -19.60 156.81 o 1 11 -21 1171.48 1078.45 98.04 o 0 12 -21 806.47 641.38 159.64 o 2 0 -20 1595.46 1577.39 98.06 o 4 0 -20 1222.58 1081.28 126.06 o -3 1 -20 170.91 126.01 72.80 o -1 1 -20 1159.54 1263.38 78.44 o 1 1 -20 1778.98 2006.24 92.47 o 3 1 -20 461.14 537.69 84.01 o -2 2 -20 15744.89 16089.04 532.45 o 0 2 -20 20278.36 22167.52 479.94 o 2 2 -20 16286.19 17258.51 349.45 o 4 2 -20 6571.97 6455.65 275.07 o -3 3 -20 2729.83 2435.67 165.37 o -1 3 -20 4682.17 5231.77 187.95 o 1 3 -20 3242.76 3280.28 103.74 o 3 3 -20 2417.38 2427.03 137.33 o -2 4 -20 3083.15 3254.65 148.58 o 0 4 -20 2029.80 2126.92 92.47 o 2 4 -20 640.91 674.96 67.22 o 4 4 -20 87.99 36.40 95.20 o -3 5 -20 1797.26 1824.00 221.35 o -1 5 -20 4884.01 5058.12 182.35 o 1 5 -20 5437.27 6041.47 157.14 o 3 5 -20 2288.70 2107.41 126.11 o -2 6 -20 5644.06 5502.60 190.81 o 0 6 -20 7123.25 7185.45 280.79 o 2 6 -20 5750.30 5612.50 173.99 o 4 6 -20 2374.62 1804.74 128.91 o -3 7 -20 3869.99 3715.23 224.32 o -1 7 -20 3094.80 3164.97 185.02 o 1 7 -20 3831.23 4026.81 140.21 o 3 7 -20 2218.33 2059.69 137.31 o -2 8 -20 5049.98 4791.43 176.73 o 0 8 -20 9347.66 9175.18 356.89 o 2 8 -20 6095.13 6188.32 207.68 o -1 9 -20 3041.59 2713.51 173.80 o 1 9 -20 3184.25 3336.04 131.76 o 3 9 -20 1499.28 1201.85 89.65 o -2 10 -20 1871.13 1751.19 148.50 o 0 10 -20 1058.22 1033.60 114.84 o 2 10 -20 323.05 291.23 58.81 o -1 11 -20 1211.55 1285.76 128.86 o 1 11 -20 1695.36 1291.60 100.86 o 0 12 -20 6455.07 5374.76 286.28 o 2 12 -20 8027.41 8317.82 278.01 o 1 13 -20 248.17 299.62 75.61 o -3 1 -19 4641.06 4431.90 232.81 o -1 1 -19 5158.38 5592.41 154.33 o 1 1 -19 5237.94 5702.20 145.92 o 3 1 -19 1247.58 1170.97 89.64 o 5 1 -19 261.21 33.60 81.21 o -4 2 -19 23.82 106.40 103.60 o -2 2 -19 811.29 610.59 64.42 o 0 2 -19 105.48 100.80 30.80 o 2 2 -19 827.00 885.09 81.23 o 4 2 -19 25.88 0.00 72.80 o -3 3 -19 951.20 969.14 170.86 o -1 3 -19 1140.41 1081.30 64.43 o 1 3 -19 639.00 655.37 53.21 o 3 3 -19 111.88 16.80 64.40 o -4 4 -19 1615.34 1518.48 142.88 o -2 4 -19 2576.52 2617.86 123.33 o 0 4 -19 2511.95 2657.17 114.92 o 2 4 -19 917.81 997.16 67.22 o 4 4 -19 87.28 114.80 89.60 o -3 5 -19 1332.03 1423.10 120.46 o -1 5 -19 1514.31 1470.89 92.46 o 1 5 -19 552.18 436.89 58.81 o 3 5 -19 220.54 33.60 89.61 o -2 6 -19 4662.30 4558.29 148.67 o 0 6 -19 3163.45 3047.53 154.20 o 2 6 -19 3387.46 3358.92 120.56 o 4 6 -19 584.99 579.72 81.22 o -3 7 -19 323.18 296.83 64.41 o -1 7 -19 606.54 644.15 78.42 o 1 7 -19 627.11 590.94 75.62 o 3 7 -19 360.14 420.05 58.81 o -2 8 -19 5214.84 5179.13 182.36 o 0 8 -19 5030.99 4497.41 207.62 o 2 8 -19 1516.53 1501.68 81.25 o 4 8 -19 118.48 131.60 67.20 o -3 9 -19 75.01 131.60 72.80 o -1 9 -19 327.74 288.43 75.61 o 1 9 -19 279.21 282.83 56.01 o 3 9 -19 595.28 607.73 70.01 o -2 10 -19 1341.63 1165.37 100.85 o 0 10 -19 380.71 361.25 75.61 o 2 10 -19 611.04 688.95 75.62 o -1 11 -19 4395.75 4288.30 229.98 o 1 11 -19 3075.39 3134.05 154.18 o 3 11 -19 708.18 742.18 81.22 o -2 12 -19 1781.28 1703.49 148.50 o 0 12 -19 1835.99 1577.48 137.29 o 2 12 -19 1352.13 1210.20 100.85 o -1 13 -19 550.96 305.26 86.82 o 1 13 -19 519.43 548.90 81.21 o 0 14 -19 374.89 268.83 98.01 o 2 0 -18 525.47 403.29 44.81 o 4 0 -18 4913.03 4502.55 179.54 o -3 1 -18 5072.59 4766.74 221.64 o -1 1 -18 6969.16 6931.31 199.40 o 1 1 -18 7180.30 7392.91 160.10 o 3 1 -18 4980.96 5190.53 182.37 o 5 1 -18 1232.13 1148.51 106.45 o -4 2 -18 2144.19 2009.20 148.52 o -2 2 -18 1049.67 1126.08 75.63 o 0 2 -18 964.80 943.99 42.02 o 2 2 -18 1092.33 1050.48 56.03 o 4 2 -18 1107.17 1154.08 120.45 o -3 3 -18 9881.07 9438.98 525.64 o -1 3 -18 10230.29 10582.78 244.67 o 1 3 -18 9932.67 10770.49 244.66 o 3 3 -18 2759.33 2623.72 123.34 o 5 3 -18 1314.24 1131.73 120.46 o -4 4 -18 347.44 291.23 89.61 o -2 4 -18 826.03 661.02 56.02 o 0 4 -18 208.97 266.02 42.00 o 2 4 -18 504.82 492.90 50.41 o 4 4 -18 1704.32 1801.56 114.87 o -3 5 -18 2732.50 2553.49 159.77 o -1 5 -18 7352.97 7768.86 221.89 o 1 5 -18 12147.88 12443.21 278.64 o 3 5 -18 6468.32 6397.71 176.86 o 5 5 -18 5053.48 5063.26 272.10 o -4 6 -18 964.04 448.15 134.45 o -2 6 -18 1126.44 1042.06 70.03 o 0 6 -18 48.97 81.20 36.40 o 2 6 -18 51.24 -30.80 36.40 o 4 6 -18 126.89 109.20 72.80 o -3 7 -18 3994.85 4391.47 190.69 o -1 7 -18 8446.91 9255.32 331.55 o 1 7 -18 1653.26 1723.17 78.45 o 3 7 -18 470.66 445.28 53.21 o -4 8 -18 1095.82 915.95 120.45 o -2 8 -18 52.68 103.60 53.20 o 0 8 -18 129.62 95.20 44.80 o 2 8 -18 790.18 733.83 61.62 o 4 8 -18 626.79 674.95 89.62 o -3 9 -18 1835.22 1650.32 114.88 o -1 9 -18 5011.28 4820.03 224.45 o 1 9 -18 6976.01 7345.47 289.21 o 3 9 -18 6403.31 6276.15 204.90 o -2 10 -18 673.79 568.54 75.62 o 0 10 -18 1051.08 1095.25 98.04 o 2 10 -18 208.91 210.01 50.40 o 4 10 -18 182.00 229.61 78.40 o -3 11 -18 3388.41 3392.18 176.62 o -1 11 -18 4400.98 3921.06 213.16 o 1 11 -18 4007.49 4240.22 165.46 o 3 11 -18 660.43 744.98 72.82 o -2 12 -18 365.42 302.44 81.21 o 0 12 -18 191.93 165.21 81.21 o 2 12 -18 348.59 294.04 75.61 o -1 13 -18 3674.14 3330.97 193.47 o 1 13 -18 2537.58 2264.56 165.36 o 3 13 -18 2639.26 2337.43 126.12 o -2 14 -18 44.13 -19.60 81.20 o 0 14 -18 62.54 92.40 72.80 o 2 14 -18 1370.83 1260.62 109.25 o -1 15 -18 866.28 731.02 114.84 o 1 15 -18 417.36 498.47 100.81 o -5 1 -17 157.77 156.81 92.40 o -3 1 -17 445.87 504.09 75.61 o -1 1 -17 1990.49 1975.77 72.87 o 1 1 -17 5967.78 6278.00 154.42 o 3 1 -17 5573.12 4900.30 196.46 o 5 1 -17 2705.69 2427.24 168.17 o -4 2 -17 127.00 -5.60 70.00 o -2 2 -17 194.47 168.01 47.60 o 0 2 -17 2768.29 2997.01 75.70 o 2 2 -17 2180.37 2222.53 81.28 o 4 2 -17 1820.44 1661.58 103.67 o -3 3 -17 930.06 845.91 89.63 o -1 3 -17 1265.05 1246.70 58.83 o 1 3 -17 6360.15 6742.26 148.83 o 3 3 -17 5720.47 5781.80 182.44 o 5 3 -17 3014.72 2993.74 185.01 o -4 4 -17 510.58 515.29 89.62 o -2 4 -17 2772.31 2629.48 95.31 o 0 4 -17 6145.97 6446.71 131.97 o 2 4 -17 9198.23 9288.39 247.39 o 4 4 -17 4043.93 3830.85 157.05 o -3 5 -17 2411.02 2811.08 162.56 o -1 5 -17 924.10 918.76 70.03 o 1 5 -17 4244.89 4221.95 140.26 o 3 5 -17 336.66 277.24 44.81 o 5 5 -17 1735.26 1524.16 114.87 o -4 6 -17 232.57 232.42 78.41 o -2 6 -17 155.01 142.81 39.20 o 0 6 -17 2664.30 2503.33 92.51 o 2 6 -17 1365.62 1372.79 70.04 o 4 6 -17 4549.02 4574.81 193.54 o -3 7 -17 507.64 490.09 78.41 o -1 7 -17 721.17 661.00 58.82 o 1 7 -17 1054.33 1168.12 75.63 o 3 7 -17 565.26 501.31 50.41 o 5 7 -17 78.83 84.00 67.20 o -4 8 -17 565.78 378.07 98.02 o -2 8 -17 3598.65 3524.72 137.40 o 0 8 -17 6842.52 6374.57 196.57 o 2 8 -17 4976.98 4778.22 143.09 o 4 8 -17 4245.13 3931.90 185.10 o -3 9 -17 113.28 53.20 50.40 o -1 9 -17 814.22 753.45 92.43 o 1 9 -17 2577.48 2556.33 112.12 o 3 9 -17 2746.50 2626.41 109.32 o -4 10 -17 43.46 -89.60 89.60 o -2 10 -17 264.63 165.22 56.01 o 0 10 -17 654.07 593.75 64.42 o 2 10 -17 1634.21 1574.62 81.25 o 4 10 -17 1610.86 1622.15 126.07 o -3 11 -17 1239.48 1137.31 89.64 o -1 11 -17 4024.29 3690.68 179.49 o 1 11 -17 3499.69 3546.96 143.00 o 3 11 -17 2426.05 2404.60 114.91 o -2 12 -17 2461.46 2261.70 154.14 o 0 12 -17 4845.77 4258.53 199.18 o 2 12 -17 2015.90 1768.16 128.90 o 4 12 -17 1573.55 1426.00 100.86 o -3 13 -17 79.41 109.20 84.00 o -1 13 -17 916.27 750.66 103.64 o 1 13 -17 2087.67 1941.95 114.89 o 3 13 -17 3506.56 3678.35 148.59 o -2 14 -17 1891.53 1448.60 137.29 o 0 14 -17 2140.66 1843.89 140.11 o 2 14 -17 1343.10 1355.87 109.25 o -1 15 -17 2529.52 2376.61 168.16 o 1 15 -17 1219.80 910.41 204.49 o 0 16 -17 159.94 268.81 95.20 o 2 16 -17 418.42 487.27 98.01 o 2 0 -16 47907.92 49166.44 784.19 o 4 0 -16 20485.53 20873.41 513.86 o -5 1 -16 812.97 725.41 103.63 o -3 1 -16 1335.16 1325.13 106.46 o -1 1 -16 1466.25 1507.44 56.04 o 1 1 -16 136.74 151.21 30.80 o 3 1 -16 415.12 470.48 44.81 o 5 1 -16 1134.24 1086.86 89.64 o -4 2 -16 4015.57 3617.67 187.89 o -2 2 -16 3867.43 3741.67 131.83 o 0 2 -16 4487.98 4450.44 84.18 o 2 2 -16 979.19 941.22 50.42 o 4 2 -16 76.71 50.40 47.60 o -5 3 -16 250.05 207.22 95.21 o -3 3 -16 288.15 322.04 98.01 o -1 3 -16 4303.89 4275.80 131.87 o 1 3 -16 2098.17 2144.13 72.87 o 3 3 -16 2767.81 2943.50 112.13 o 5 3 -16 586.64 641.34 78.42 o -4 4 -16 7228.15 6893.30 292.02 o -2 4 -16 15806.13 16846.84 403.20 o 0 4 -16 28441.93 32353.11 604.44 o 2 4 -16 12380.63 12093.70 253.42 o 4 4 -16 9893.02 9493.24 289.55 o -5 5 -16 3030.73 3021.71 207.43 o -3 5 -16 8085.59 8014.96 205.08 o -1 5 -16 5922.79 5564.64 140.38 o 1 5 -16 6177.11 6014.82 148.83 o 3 5 -16 6028.23 5808.04 160.01 o 5 5 -16 5621.39 5580.93 230.08 o -4 6 -16 1980.42 2051.14 159.72 o -2 6 -16 8795.46 9364.99 297.93 o 0 6 -16 6736.91 6448.75 157.29 o 2 6 -16 7567.21 7391.47 182.61 o 4 6 -16 2396.83 2029.11 109.30 o -3 7 -16 7767.11 7693.16 210.66 o -1 7 -16 7222.39 8292.06 278.09 o 1 7 -16 19064.50 19434.65 457.49 o 3 7 -16 5570.12 5309.82 148.74 o 5 7 -16 2053.43 1950.27 126.09 o -4 8 -16 2698.18 2183.40 159.76 o -2 8 -16 7757.84 7570.48 219.11 o 0 8 -16 7310.88 6972.13 193.83 o 2 8 -16 3976.65 4013.60 109.39 o 4 8 -16 859.27 795.46 86.83 o -3 9 -16 4199.39 4330.29 143.03 o -1 9 -16 5833.01 5686.90 216.14 o 1 9 -16 5577.82 5043.71 162.79 o 3 9 -16 3726.37 3561.31 106.56 o 5 9 -16 2208.78 1908.32 134.51 o -4 10 -16 3363.72 3221.17 213.06 o -2 10 -16 9756.89 10063.51 295.16 o 0 10 -16 12852.37 12775.81 315.31 o 2 10 -16 11498.15 10749.51 382.60 o 4 10 -16 4975.06 4799.78 157.09 o -3 11 -16 951.45 868.31 75.63 o -1 11 -16 992.74 795.52 89.64 o 1 11 -16 2415.66 2348.73 109.31 o 3 11 -16 673.44 481.72 50.41 o -2 12 -16 1986.26 1969.91 137.31 o 0 12 -16 832.76 848.68 103.63 o 2 12 -16 482.70 414.47 67.21 o 4 12 -16 135.96 154.01 56.00 o -3 13 -16 339.55 257.63 61.61 o -1 13 -16 24.27 -8.40 81.20 o 1 13 -16 125.48 190.41 61.60 o 3 13 -16 178.55 280.02 50.40 o -2 14 -16 12615.63 11872.06 512.02 o 0 14 -16 14144.56 13415.48 467.36 o 2 14 -16 14790.76 14963.11 484.32 o -1 15 -16 452.46 686.11 179.23 o 1 15 -16 113.41 123.20 61.60 o 3 15 -16 851.28 677.80 75.62 o -2 16 -16 583.19 439.69 92.42 o 0 16 -16 556.57 484.50 92.42 o 2 16 -16 82.82 -11.20 92.40 o -1 17 -16 1298.87 1179.35 131.66 o 1 17 -16 452.09 532.08 95.21 o -5 1 -15 2889.76 2357.34 165.38 o -3 1 -15 6807.16 6863.51 241.51 o -1 1 -15 2856.36 2865.67 64.49 o 1 1 -15 2681.90 2624.36 70.10 o 3 1 -15 186.98 154.01 22.40 o 5 1 -15 158.06 140.01 39.20 o -4 2 -15 2285.81 1858.09 128.92 o -2 2 -15 6470.73 6010.15 171.32 o 0 2 -15 988.42 946.87 36.42 o 2 2 -15 1240.57 1257.94 58.83 o 4 2 -15 230.01 168.01 42.00 o 6 2 -15 114.73 42.00 86.80 o -5 3 -15 4073.27 4085.79 232.75 o -3 3 -15 8278.99 8205.24 236.04 o -1 3 -15 6200.31 5937.26 143.24 o 1 3 -15 5784.55 5832.46 120.75 o 3 3 -15 1154.09 1005.71 44.82 o 5 3 -15 158.53 134.41 50.40 o -4 4 -15 4280.27 4296.89 286.09 o -2 4 -15 5596.48 5642.48 143.17 o 0 4 -15 3194.45 3093.31 89.74 o 2 4 -15 2964.52 3067.49 78.51 o 4 4 -15 366.71 324.85 47.61 o 6 4 -15 191.82 98.01 81.20 o -5 5 -15 69.58 50.40 72.80 o -3 5 -15 2558.58 2472.26 92.50 o -1 5 -15 138.12 53.20 28.00 o 1 5 -15 2164.53 2312.42 56.06 o 3 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