# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' t in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 443.37 _exptl_crystal_F_000 1284.00 _reflns_d_resolution_high 0.8107 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 22.1159 _cell_length_b 4.8645 _cell_length_c 19.6522 _cell_angle_alpha 90.000 _cell_angle_beta 100.038 _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 3484.23 5696.74 292.11 o 4 0 0 20639.03 26061.41 4827.13 o 6 0 0 128697.89 141311.28 32419.45 o 8 0 0 9363.35 9077.77 2245.31 o 10 0 0 186.56 314.52 71.87 o 12 0 0 81.91 37.28 19.42 o 14 0 0 1531.97 1284.56 437.18 o 16 0 0 51602.79 58105.90 4055.58 o 18 0 0 117.97 200.77 88.19 o 20 0 0 4896.64 5293.96 244.94 o 22 0 0 20660.69 21032.51 571.32 o 24 0 0 1.44 0.00 110.24 o 26 0 0 2254.26 1839.35 278.04 o 1 1 0 8781.45 8735.56 1541.58 o 3 1 0 48.02 112.09 17.89 o 5 1 0 63687.44 77155.50 6555.17 o 7 1 0 6041.15 8267.29 259.37 o 9 1 0 2033.71 2667.60 119.65 o 11 1 0 61201.73 73848.34 2763.62 o 13 1 0 1468.72 1660.54 86.77 o 15 1 0 1279.78 1461.05 125.36 o 17 1 0 21564.07 23609.66 303.92 o 19 1 0 1075.80 1150.37 98.04 o 21 1 0 184.34 222.70 75.35 o 23 1 0 508.06 521.51 96.35 o 25 1 0 52.40 57.89 79.27 o 0 2 0 1003.77 1542.20 489.20 o 2 2 0 3063.45 2906.90 483.61 o 4 2 0 4397.42 3877.82 777.39 o 6 2 0 858.56 761.29 125.18 o 8 2 0 4026.25 3793.03 431.09 o 10 2 0 3942.07 4309.84 289.80 o 12 2 0 445.56 415.54 46.13 o 14 2 0 2723.30 3039.04 117.26 o 16 2 0 82.48 66.85 42.39 o 18 2 0 425.02 531.67 96.01 o 20 2 0 152.83 215.03 91.85 o 22 2 0 244.17 336.50 104.71 o 24 2 0 175.03 179.95 100.68 o 1 3 0 2805.13 3251.96 740.31 o 3 3 0 374.45 428.14 73.15 o 5 3 0 8848.49 9350.28 1601.52 o 7 3 0 8627.25 9076.90 991.59 o 9 3 0 21920.92 24604.68 2241.25 o 11 3 0 17571.99 16195.46 1708.50 o 13 3 0 113.78 195.92 57.62 o 15 3 0 10054.92 10046.95 477.51 o 17 3 0 1631.74 1791.06 115.76 o 19 3 0 491.86 593.72 108.21 o 21 3 0 54.78 57.11 81.92 o 23 3 0 380.84 397.07 110.21 o 0 4 0 14910.73 7440.12 302.67 o 2 4 0 2207.05 1513.73 575.79 o 4 4 0 10783.61 8341.93 2226.69 o 6 4 0 5772.69 6304.31 1121.30 o 8 4 0 116.78 165.52 52.99 o 10 4 0 1216.94 1355.01 137.48 o 12 4 0 36.52 70.81 68.60 o 14 4 0 64.78 50.84 73.48 o 16 4 0 2402.37 2450.52 236.37 o 18 4 0 2486.94 2465.37 168.44 o 20 4 0 1780.66 1593.54 192.40 o 1 5 0 158.04 221.96 173.63 o 3 5 0 112.29 7.04 145.47 o 5 5 0 276.59 253.40 171.28 o 7 5 0 1757.07 2287.64 283.90 o 9 5 0 474.50 699.20 208.82 o 11 5 0 1950.35 1930.11 435.24 o 13 5 0 329.38 457.24 124.55 o 0 6 0 203.31 0.00 168.93 o -25 1 1 442.43 404.60 97.28 o -23 1 1 724.92 657.45 101.13 o -21 1 1 73.48 99.01 69.10 o -19 1 1 13553.10 13630.72 351.19 o -17 1 1 6359.28 6343.03 593.08 o -15 1 1 6148.44 6505.10 428.32 o -13 1 1 37946.03 43440.59 2224.40 o -11 1 1 7777.50 9797.80 438.09 o -9 1 1 6531.38 8105.27 259.62 o -7 1 1 13757.08 17719.29 568.75 o -5 1 1 2589.50 3391.02 119.02 o -3 1 1 1342.09 1767.05 254.08 o -1 1 1 2049.96 1921.09 489.02 o 1 1 1 720.20 702.37 155.21 o 3 1 1 129411.19 143544.28 36094.48 o 5 1 1 1256.02 1542.33 125.27 o 7 1 1 19102.41 25960.69 1049.37 o 9 1 1 93215.28 121748.52 4290.54 o 11 1 1 294.91 451.06 40.41 o 13 1 1 17288.12 19694.00 1008.52 o 15 1 1 7092.75 6987.01 453.57 o 17 1 1 26.82 86.45 54.73 o 19 1 1 2791.30 2811.13 133.90 o 21 1 1 844.92 1011.75 100.67 o 23 1 1 2232.77 2095.44 140.07 o 25 1 1 3919.21 3579.22 176.09 o -24 2 1 11270.42 10497.72 364.91 o -22 2 1 24.17 16.30 87.41 o -20 2 1 2372.03 2492.52 161.09 o -18 2 1 6275.89 5707.23 371.32 o -16 2 1 89.00 90.33 43.28 o -14 2 1 1548.73 1373.56 74.01 o -12 2 1 227.22 245.32 42.61 o -10 2 1 32.48 26.83 23.27 o -8 2 1 92590.61 97489.96 10077.14 o -6 2 1 8094.20 8070.13 1327.89 o -4 2 1 21565.31 20120.88 4301.80 o -2 2 1 101544.23 101652.63 18989.46 o 0 2 1 4818.97 5881.33 1056.28 o 2 2 1 33616.29 38187.51 6839.56 o 4 2 1 28820.40 25145.57 6022.38 o 6 2 1 6408.86 5745.18 1138.75 o 8 2 1 9916.76 10626.83 1177.14 o 10 2 1 3329.36 3817.27 262.10 o 12 2 1 2279.44 2405.55 142.24 o 14 2 1 37045.98 40708.77 1550.95 o 16 2 1 676.71 627.85 72.36 o 18 2 1 14476.82 14985.30 441.99 o 20 2 1 25996.06 26282.33 530.14 o 22 2 1 1277.96 1110.93 132.97 o 24 2 1 2093.57 1869.57 165.13 o -23 3 1 807.11 594.03 149.95 o -21 3 1 15.39 101.37 112.37 o -19 3 1 2281.96 2384.63 166.96 o -17 3 1 410.93 364.89 74.86 o -15 3 1 2142.94 2205.50 122.59 o -13 3 1 10996.37 11808.62 572.58 o -11 3 1 1969.69 1957.25 157.63 o -9 3 1 1175.29 1142.83 86.63 o -7 3 1 9117.08 10100.86 1097.93 o -5 3 1 5265.04 4964.54 624.80 o -3 3 1 3585.45 4029.50 670.95 o -1 3 1 4948.98 5460.63 1316.71 o 1 3 1 0.04 33.33 23.79 o 3 3 1 26398.64 24226.20 7032.46 o 5 3 1 215.48 210.97 40.86 o 7 3 1 349.99 377.40 56.56 o 9 3 1 24393.65 28006.73 2658.10 o 11 3 1 620.96 571.34 80.59 o 13 3 1 614.74 776.01 87.64 o 15 3 1 1292.22 1502.49 102.73 o 17 3 1 91.84 161.65 66.91 o 19 3 1 292.59 396.50 101.51 o 21 3 1 5.88 25.66 85.80 o 23 3 1 4.91 65.69 91.65 o -20 4 1 110.45 204.97 95.12 o -18 4 1 248.30 334.25 100.52 o -16 4 1 1428.78 1551.19 138.91 o -14 4 1 102.26 114.05 79.26 o -12 4 1 910.90 909.69 106.29 o -10 4 1 2494.36 2676.59 247.08 o -8 4 1 146.72 114.08 83.72 o -6 4 1 2025.79 1996.18 434.07 o -4 4 1 1932.88 1636.36 389.01 o -2 4 1 106.42 24.56 38.49 o 0 4 1 773.73 606.44 183.31 o 2 4 1 3270.70 1611.65 346.08 o 4 4 1 24.56 87.90 44.14 o 6 4 1 91.91 98.69 51.42 o 8 4 1 133.57 158.28 52.71 o 10 4 1 1109.57 1087.69 89.88 o 12 4 1 410.31 327.40 81.97 o 14 4 1 26.77 27.07 73.37 o 16 4 1 0.24 0.00 69.87 o 18 4 1 2726.07 2680.34 186.58 o -15 5 1 1227.46 1172.93 162.34 o -13 5 1 1467.42 1231.25 179.49 o -11 5 1 587.26 698.57 172.45 o -9 5 1 1542.30 1439.51 411.78 o -7 5 1 452.31 354.67 108.08 o -5 5 1 62.45 147.28 86.30 o -3 5 1 438.13 546.69 194.74 o -1 5 1 2417.02 2766.29 305.02 o 1 5 1 1197.12 1574.62 184.18 o 3 5 1 1016.48 1356.86 168.24 o 5 5 1 2142.84 2645.46 209.04 o 7 5 1 3008.87 3472.52 337.87 o 9 5 1 1899.93 1783.19 272.17 o 11 5 1 76.00 241.67 171.28 o 13 5 1 2681.94 3151.08 344.91 o -26 0 2 14095.64 13210.74 493.90 o -24 0 2 362.60 336.99 130.04 o -22 0 2 2774.41 2684.41 205.73 o -20 0 2 11745.45 12553.76 353.20 o -18 0 2 2122.09 2154.94 163.41 o -16 0 2 20896.81 16913.56 5817.52 o -14 0 2 106.67 159.40 55.89 o -12 0 2 31771.28 33563.33 9714.06 o -10 0 2 130295.80 134111.84 36572.93 o -8 0 2 12889.33 15815.53 3803.93 o -6 0 2 112980.76 135545.45 32080.68 o -4 0 2 63169.41 94452.45 2612.60 o -2 0 2 62901.64 63824.93 13151.35 o 0 0 2 927.94 476.30 30.50 o 2 0 2 11401.41 12904.47 1362.03 o 4 0 2 12814.88 17106.93 1677.60 o 6 0 2 33288.22 47329.09 4191.67 o 8 0 2 1890.41 1510.68 402.68 o 10 0 2 23634.19 20996.86 6987.55 o 12 0 2 121432.49 100229.19 36206.21 o 14 0 2 4253.80 4707.78 185.73 o 16 0 2 19891.54 22414.84 801.26 o 18 0 2 30899.64 32633.07 1538.00 o 20 0 2 5425.41 5638.52 250.46 o 22 0 2 2652.81 2420.33 195.75 o 24 0 2 3396.59 3354.29 237.23 o 26 0 2 0.49 0.00 108.58 o -25 1 2 14.65 0.00 78.29 o -23 1 2 610.15 543.49 96.42 o -21 1 2 13121.93 13076.43 309.53 o -19 1 2 235.63 208.47 68.15 o -17 1 2 3511.63 3265.63 288.40 o -15 1 2 40459.50 44343.71 3104.56 o -13 1 2 3033.77 3241.39 173.75 o -11 1 2 3145.53 4090.10 155.88 o -9 1 2 14349.15 17564.07 752.02 o -7 1 2 8232.14 9837.28 444.23 o -5 1 2 20772.46 25129.03 1381.72 o -3 1 2 1405.70 1421.79 153.92 o -1 1 2 4799.41 5453.46 1004.46 o 1 1 2 70204.51 77380.33 13341.14 o 3 1 2 46.93 46.30 17.29 o 5 1 2 49010.44 61692.55 7955.47 o 7 1 2 68504.95 91744.70 4225.31 o 9 1 2 2218.19 2065.35 84.76 o 11 1 2 1332.04 1398.21 85.15 o 13 1 2 8233.67 9155.45 490.59 o 15 1 2 2748.09 3143.10 173.73 o 17 1 2 9640.23 10618.38 343.74 o 19 1 2 101.33 138.09 63.74 o 21 1 2 1134.28 1042.16 103.90 o 23 1 2 10176.15 9580.22 247.45 o 25 1 2 992.47 1080.90 140.16 o -24 2 2 2718.86 2801.11 188.62 o -22 2 2 58.98 49.75 84.77 o -20 2 2 432.58 437.83 80.46 o -18 2 2 1244.29 1355.39 101.20 o -16 2 2 161.49 212.23 49.29 o -14 2 2 1082.50 1237.84 70.56 o -12 2 2 3649.44 3672.19 235.31 o -10 2 2 1377.71 1274.72 159.04 o -8 2 2 8145.93 9138.08 888.38 o -6 2 2 8037.77 8169.97 1169.85 o -4 2 2 1431.14 961.80 223.18 o -2 2 2 14182.57 14138.78 2889.47 o 0 2 2 635.98 652.10 67.56 o 2 2 2 733.48 670.41 158.87 o 4 2 2 2606.46 2189.94 530.16 o 6 2 2 4672.23 3748.32 848.34 o 8 2 2 3393.73 3508.67 406.78 o 10 2 2 4614.38 4912.65 297.80 o 12 2 2 1771.31 1763.03 93.05 o 14 2 2 374.24 332.09 64.79 o 16 2 2 6101.34 6033.36 183.21 o 18 2 2 17.78 29.27 69.96 o 20 2 2 808.93 685.14 113.58 o 22 2 2 2072.47 1862.21 156.67 o 24 2 2 8.56 7.66 90.12 o -23 3 2 838.31 834.29 162.36 o -21 3 2 5682.08 5387.31 544.34 o -19 3 2 5049.24 4967.17 244.43 o -17 3 2 6936.26 7097.14 352.33 o -15 3 2 6608.37 6740.36 198.79 o -13 3 2 80.55 93.16 55.32 o -11 3 2 16803.33 17002.43 1617.90 o -9 3 2 42.39 80.46 41.64 o -7 3 2 479.70 419.78 65.44 o -5 3 2 1413.08 1264.49 262.65 o -3 3 2 4858.63 4822.70 768.28 o -1 3 2 15200.75 16499.53 2978.59 o 1 3 2 18658.01 17949.36 4210.55 o 3 3 2 3570.67 3387.28 856.46 o 5 3 2 34692.96 33990.29 7901.80 o 7 3 2 8260.32 8498.57 1051.46 o 9 3 2 169.96 213.86 43.42 o 11 3 2 5745.35 5370.87 556.52 o 13 3 2 166.93 206.32 58.75 o 15 3 2 146.16 153.63 65.24 o 17 3 2 45.75 23.79 56.64 o 19 3 2 151.37 155.08 88.27 o 21 3 2 4689.81 4418.39 220.58 o -20 4 2 95.27 2.03 79.49 o -18 4 2 20.94 35.41 95.72 o -16 4 2 88.99 193.40 85.36 o -14 4 2 927.36 1281.62 126.79 o -12 4 2 1731.48 2211.17 180.51 o -10 4 2 5026.44 5522.25 448.17 o -8 4 2 698.35 819.03 117.24 o -6 4 2 13565.99 16686.88 560.77 o -4 4 2 13078.30 12126.07 4921.36 o -2 4 2 602.30 650.37 171.28 o 0 4 2 8173.07 6847.37 3172.20 o 2 4 2 23.08 27.88 37.01 o 4 4 2 5.07 0.00 40.36 o 6 4 2 933.85 944.78 195.07 o 8 4 2 4387.92 4295.95 546.26 o 10 4 2 1484.79 1484.50 131.40 o 12 4 2 11053.27 10474.01 942.52 o 14 4 2 11.71 0.00 61.91 o 16 4 2 6446.73 6431.65 246.67 o 18 4 2 1671.11 1898.36 363.68 o -15 5 2 731.56 833.02 147.68 o -13 5 2 296.80 577.19 199.44 o -11 5 2 434.94 438.26 129.28 o -9 5 2 16.17 0.00 86.17 o -7 5 2 296.73 202.05 100.34 o -5 5 2 142.05 143.54 90.21 o -3 5 2 89.27 80.20 81.49 o -1 5 2 175.82 45.05 93.85 o 1 5 2 2508.65 3608.61 328.48 o 3 5 2 81.84 19.22 104.17 o 5 5 2 774.70 1263.29 165.88 o 7 5 2 116.06 107.14 107.69 o 9 5 2 280.25 253.40 166.59 o 11 5 2 59.66 225.24 171.28 o 13 5 2 195.59 227.59 159.55 o -25 1 3 1070.47 878.79 115.40 o -23 1 3 8683.43 8581.25 232.81 o -21 1 3 99.88 150.34 75.92 o -19 1 3 7487.85 6637.41 549.58 o -17 1 3 14059.04 14308.60 1167.96 o -15 1 3 2020.45 1832.40 142.91 o -13 1 3 2701.29 3141.76 246.12 o -11 1 3 630.22 720.40 48.07 o -9 1 3 561.55 649.03 43.26 o -7 1 3 16745.65 21765.79 1241.51 o -5 1 3 9436.97 13016.72 903.04 o -3 1 3 187849.09 204171.20 36996.23 o -1 1 3 122518.93 123884.02 28102.95 o 1 1 3 3746.00 3922.75 732.18 o 3 1 3 60938.29 74381.81 10045.51 o 5 1 3 28681.22 37608.90 3840.42 o 7 1 3 17120.05 22960.63 1235.35 o 9 1 3 8424.13 11094.64 429.94 o 11 1 3 12.47 80.23 28.78 o 13 1 3 2374.63 2762.19 132.16 o 15 1 3 5033.25 5508.66 211.32 o 17 1 3 218.49 248.87 61.61 o 19 1 3 2453.62 2471.89 126.48 o 21 1 3 6985.25 6444.67 197.96 o 23 1 3 2512.31 2340.46 234.77 o 25 1 3 5001.11 4465.02 248.86 o -24 2 3 146.32 155.19 104.23 o -22 2 3 1423.59 1615.57 146.55 o -20 2 3 460.10 377.15 64.31 o -18 2 3 6553.69 6529.12 445.39 o -16 2 3 2082.72 2209.56 146.71 o -14 2 3 9683.78 9965.96 486.27 o -12 2 3 66519.63 76781.51 4619.75 o -10 2 3 3083.81 2893.40 374.19 o -8 2 3 35609.18 42233.53 3849.06 o -6 2 3 54960.31 59953.17 7363.00 o -4 2 3 8969.18 8683.61 1538.24 o -2 2 3 9576.05 10451.05 2213.09 o 0 2 3 193.08 201.76 30.03 o 2 2 3 7.18 19.42 17.98 o 4 2 3 34366.14 34955.43 8662.57 o 6 2 3 3850.85 4367.96 820.34 o 8 2 3 39015.94 43064.51 4145.60 o 10 2 3 30635.98 33778.59 2081.28 o 12 2 3 5543.82 5933.56 379.03 o 14 2 3 30372.74 32432.06 1956.43 o 16 2 3 6339.77 6306.21 525.57 o 18 2 3 3640.34 3386.89 229.78 o 20 2 3 55.73 46.39 80.15 o 22 2 3 322.39 367.15 103.61 o 24 2 3 233.93 161.23 99.67 o -23 3 3 4324.97 4188.16 674.56 o -21 3 3 503.84 479.75 99.76 o -19 3 3 2137.90 2048.96 149.89 o -17 3 3 2348.74 2502.94 152.51 o -15 3 3 947.61 1143.05 130.06 o -13 3 3 6.87 37.14 50.28 o -11 3 3 1236.08 1462.95 88.50 o -9 3 3 721.90 618.92 88.04 o -7 3 3 10828.11 10945.33 1382.93 o -5 3 3 484.84 573.21 94.39 o -3 3 3 3689.63 3939.24 666.33 o -1 3 3 11585.63 11500.20 2031.56 o 1 3 3 4377.43 4063.95 923.52 o 3 3 3 7012.72 7338.38 1524.31 o 5 3 3 9920.00 9462.63 2110.91 o 7 3 3 8483.56 8342.27 1628.39 o 9 3 3 256.83 226.90 44.06 o 11 3 3 607.72 625.32 60.78 o 13 3 3 797.55 917.61 87.71 o 15 3 3 5998.45 6068.80 364.76 o 17 3 3 354.81 334.51 93.38 o 19 3 3 916.25 892.88 123.57 o 21 3 3 4254.62 3925.06 210.11 o -20 4 3 292.74 459.62 111.72 o -18 4 3 10.53 97.15 87.03 o -16 4 3 2046.87 2185.56 159.11 o -14 4 3 237.99 323.19 90.47 o -12 4 3 21.37 61.58 73.03 o -10 4 3 2218.31 2356.54 292.20 o -8 4 3 1979.01 1790.46 303.85 o -6 4 3 70.88 96.83 78.32 o -4 4 3 1233.00 1211.43 346.08 o -2 4 3 940.48 782.79 288.59 o 0 4 3 1494.22 1519.77 550.21 o 2 4 3 2504.01 2752.97 725.95 o 4 4 3 937.64 1114.34 298.67 o 6 4 3 0.83 69.40 39.70 o 8 4 3 3035.80 3074.91 416.58 o 10 4 3 346.53 417.06 62.24 o 12 4 3 59.93 76.29 51.05 o 14 4 3 1136.77 1188.45 104.86 o 16 4 3 29.11 7.24 59.05 o 18 4 3 186.30 164.77 87.79 o -15 5 3 183.77 142.67 109.83 o -13 5 3 1027.76 1024.86 225.24 o -11 5 3 203.23 257.17 115.25 o -9 5 3 9.30 48.18 96.38 o -7 5 3 670.42 548.45 158.38 o -5 5 3 1388.31 1400.88 384.79 o -3 5 3 3581.55 3604.84 1622.47 o -1 5 3 2107.30 1572.04 701.54 o 1 5 3 85.11 23.93 73.62 o 3 5 3 7869.99 7038.20 3349.34 o 5 5 3 208.61 272.75 117.65 o 7 5 3 282.59 371.60 126.72 o 9 5 3 1524.27 1825.42 272.17 o 11 5 3 462.16 509.15 199.44 o 13 5 3 248.51 427.03 192.40 o -26 0 4 261.94 384.32 147.63 o -24 0 4 20.35 120.01 111.98 o -22 0 4 129.98 146.37 110.32 o -20 0 4 26144.64 29106.25 1203.65 o -18 0 4 3111.73 2552.88 800.21 o -16 0 4 6927.71 5261.38 1583.64 o -14 0 4 71730.93 68730.07 19440.62 o -12 0 4 8890.54 8284.27 2215.55 o -10 0 4 35532.88 38681.54 9029.74 o -8 0 4 31231.71 34133.54 7493.63 o -6 0 4 22938.27 26357.04 5348.09 o -4 0 4 4443.10 5222.12 915.44 o -2 0 4 23119.38 18929.98 1346.17 o 0 0 4 30774.81 15700.65 1139.61 o 2 0 4 112810.53 105768.84 671.04 o 4 0 4 3990.85 3941.34 404.74 o 6 0 4 99952.11 129830.17 16022.88 o 8 0 4 80233.68 101266.94 9462.63 o 10 0 4 58975.22 74984.87 7352.13 o 12 0 4 35278.74 44277.88 4332.44 o 14 0 4 16621.20 18693.78 1197.79 o 16 0 4 5109.74 4478.86 200.67 o 18 0 4 0.59 18.77 77.98 o 20 0 4 4319.48 4263.60 230.61 o 22 0 4 892.55 907.20 145.11 o 24 0 4 5981.86 5679.53 297.80 o -25 1 4 3704.70 3788.47 200.82 o -23 1 4 997.46 865.94 107.15 o -21 1 4 1205.08 1250.93 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