# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 2006src103718' _shelx_refln_list_code 4 _shelx_F_calc_maximum 500.10 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.8410 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 30.7090 _cell_length_b 11.4278 _cell_length_c 11.5210 _cell_angle_alpha 90.000 _cell_angle_beta 108.009 _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 70698.22 -16.60 16.60 o 4 0 0 58.09 -45.59 45.59 o 6 0 0 115326.10 106708.69 2366.63 o 8 0 0 46435.62 43170.73 855.08 o 10 0 0 23480.86 25049.50 591.97 o 12 0 0 5373.62 4719.46 182.99 o 14 0 0 81544.73 86255.46 1338.41 o 16 0 0 39454.36 42016.06 839.72 o 18 0 0 9417.71 8629.55 329.21 o 20 0 0 10681.43 12659.67 523.21 o 22 0 0 2901.12 2607.19 237.07 o 24 0 0 2455.45 2586.11 234.31 o 26 0 0 301.79 -204.16 237.37 o 28 0 0 2831.69 3494.55 512.53 o 30 0 0 3466.43 4318.37 546.76 o 32 0 0 1356.29 2048.25 556.39 o 34 0 0 60.78 -39.57 354.27 o 1 1 0 17448.34 -18.56 18.56 o 5 1 0 9314.44 9392.41 150.51 o 7 1 0 93.47 129.19 48.86 o 9 1 0 4659.60 5159.22 140.66 o 11 1 0 5827.63 5968.15 136.82 o 13 1 0 1393.54 1577.59 128.56 o 15 1 0 4288.19 4289.01 147.10 o 17 1 0 5347.98 5401.04 197.49 o 19 1 0 779.38 690.36 122.90 o 21 1 0 3082.81 3483.40 250.58 o 23 1 0 5.58 95.64 115.45 o 25 1 0 523.44 419.35 168.10 o 27 1 0 882.99 823.55 350.10 o 29 1 0 1264.03 830.78 434.00 o 31 1 0 208.03 -402.55 520.09 o 33 1 0 133.57 -98.37 235.08 o 0 2 0 14358.80 6110.32 477.40 o 2 2 0 35191.80 32827.20 517.60 o 4 2 0 425.05 298.06 47.49 o 6 2 0 21922.31 20802.21 374.13 o 8 2 0 9140.78 9826.90 168.36 o 10 2 0 2078.55 2044.15 102.40 o 12 2 0 5236.60 5613.06 180.93 o 14 2 0 256.61 144.02 95.37 o 16 2 0 10358.11 9860.40 249.01 o 18 2 0 9538.06 10065.28 259.82 o 20 2 0 3801.66 3766.35 191.58 o 22 2 0 200.15 -46.19 127.24 o 24 2 0 379.70 459.73 165.96 o 26 2 0 11.25 -57.25 151.29 o 28 2 0 1236.35 1368.89 215.62 o 30 2 0 2094.89 2374.83 315.75 o 32 2 0 1063.95 1357.90 273.16 o 34 2 0 110.70 482.58 290.07 o 1 3 0 106666.90 101751.12 1350.40 o 3 3 0 13555.68 13932.77 262.95 o 5 3 0 1466.86 1793.25 104.80 o 7 3 0 10329.85 10379.22 176.26 o 9 3 0 1057.87 1337.44 90.82 o 11 3 0 5402.94 5625.10 175.25 o 13 3 0 9024.08 9859.36 326.78 o 15 3 0 5262.36 4878.08 152.70 o 17 3 0 7160.60 6755.68 207.22 o 19 3 0 8427.15 8554.90 253.45 o 21 3 0 457.45 648.24 97.04 o 23 3 0 1587.65 1615.77 142.65 o 25 3 0 2314.57 2327.06 175.83 o 27 3 0 161.70 109.12 135.31 o 29 3 0 1478.21 1513.25 191.44 o 31 3 0 1000.59 1205.99 197.04 o 33 3 0 125.14 401.09 330.03 o 0 4 0 60.51 109.27 152.71 o 2 4 0 2.68 -6.88 72.13 o 4 4 0 1710.48 1644.12 102.24 o 6 4 0 6.50 -34.78 69.03 o 8 4 0 0.05 12.88 69.28 o 10 4 0 1588.98 1502.95 111.64 o 12 4 0 20.55 -112.31 112.31 o 14 4 0 3037.26 2462.83 147.42 o 16 4 0 0.72 -62.71 251.89 o 18 4 0 133.86 289.66 124.65 o 20 4 0 224.42 -42.71 145.05 o 22 4 0 168.40 -15.52 169.42 o 24 4 0 19.44 247.69 160.64 o 26 4 0 750.23 546.40 178.00 o 28 4 0 0.11 467.80 223.49 o 30 4 0 1.93 0.75 287.92 o 32 4 0 10.26 286.23 318.70 o 1 5 0 89241.02 88711.50 1015.72 o 3 5 0 33435.34 36103.51 532.47 o 5 5 0 5018.82 6320.95 278.84 o 7 5 0 3366.19 2978.61 137.78 o 9 5 0 2400.45 2709.61 187.62 o 11 5 0 19249.42 21170.54 420.21 o 13 5 0 7455.68 7639.51 227.93 o 15 5 0 6455.65 6728.65 264.43 o 17 5 0 11922.10 13787.74 386.62 o 19 5 0 8871.82 8586.67 324.45 o 21 5 0 4889.77 5893.89 274.04 o 23 5 0 647.34 760.34 186.65 o 25 5 0 912.97 798.49 226.87 o 27 5 0 842.21 951.96 297.84 o 29 5 0 1887.90 1517.26 330.34 o 31 5 0 1749.14 2335.66 372.17 o 0 6 0 38567.05 38537.20 755.51 o 2 6 0 9173.79 8309.12 242.76 o 4 6 0 600.72 523.73 112.16 o 6 6 0 902.46 918.31 120.74 o 8 6 0 1019.58 1360.36 237.92 o 10 6 0 6.01 -131.57 131.57 o 12 6 0 1181.28 1220.10 192.53 o 14 6 0 8131.79 8699.51 347.62 o 16 6 0 8130.83 8228.33 319.63 o 18 6 0 3240.66 3173.00 284.38 o 20 6 0 1981.38 2147.38 210.49 o 22 6 0 22.93 18.09 172.73 o 24 6 0 19.93 -211.13 211.13 o 26 6 0 104.82 735.19 250.93 o 28 6 0 233.67 146.41 311.62 o 30 6 0 1697.89 1184.06 828.81 o 1 7 0 8488.92 9357.79 275.89 o 3 7 0 245.18 30.10 112.78 o 5 7 0 777.49 782.69 149.30 o 7 7 0 76.65 67.79 120.04 o 9 7 0 702.28 769.30 142.96 o 11 7 0 1285.72 1302.67 154.63 o 13 7 0 5.55 -9.28 70.41 o 15 7 0 71.39 -5.83 135.24 o 17 7 0 1745.62 1860.70 304.49 o 19 7 0 2644.31 2916.49 239.26 o 21 7 0 889.05 506.72 248.06 o 23 7 0 96.78 -14.24 240.08 o 25 7 0 4.56 72.81 284.47 o 27 7 0 14.09 62.57 298.40 o 29 7 0 636.61 254.08 343.02 o 0 8 0 43255.66 42674.75 1246.65 o 2 8 0 26782.22 29877.12 594.55 o 4 8 0 1931.04 1852.65 167.17 o 6 8 0 961.37 810.17 139.58 o 8 8 0 85.56 102.20 154.98 o 10 8 0 2063.58 2175.08 196.38 o 12 8 0 2195.00 2638.27 222.94 o 14 8 0 2265.44 2424.63 236.52 o 16 8 0 6338.11 7850.60 439.21 o 18 8 0 3656.75 3481.33 272.22 o 20 8 0 319.05 478.01 278.32 o 22 8 0 23.20 26.40 306.86 o 24 8 0 809.55 455.59 303.74 o 26 8 0 889.72 176.96 347.85 o 28 8 0 4.01 -58.14 393.40 o 1 9 0 1574.22 1672.07 270.97 o 3 9 0 3488.87 3041.88 232.97 o 5 9 0 1104.31 1246.91 187.81 o 7 9 0 1289.39 2087.09 212.19 o 9 9 0 558.66 397.70 161.75 o 11 9 0 1444.29 1680.61 188.37 o 13 9 0 2436.90 2353.15 255.29 o 15 9 0 2263.62 2190.69 241.59 o 17 9 0 2998.52 3162.69 345.74 o 19 9 0 523.36 427.43 232.78 o 21 9 0 50.27 -107.23 389.80 o 23 9 0 71.37 -76.46 329.58 o 25 9 0 405.28 -15.92 524.02 o 0 10 0 10092.80 12004.53 645.88 o 2 10 0 3180.37 3291.92 352.09 o 4 10 0 565.20 856.64 240.23 o 6 10 0 1677.64 1821.65 212.59 o 8 10 0 173.47 306.06 220.78 o 10 10 0 119.38 -230.10 230.10 o 12 10 0 40.66 -179.99 179.99 o 14 10 0 721.21 498.89 181.18 o 16 10 0 782.99 540.36 247.78 o 18 10 0 1800.91 2380.48 326.66 o 20 10 0 1391.46 1872.65 399.23 o 22 10 0 508.49 217.02 440.76 o 1 11 0 16898.30 17790.93 659.25 o 3 11 0 7116.21 6898.67 468.88 o 5 11 0 939.41 -127.09 306.91 o 7 11 0 24.12 -158.99 264.76 o 9 11 0 207.70 162.07 257.72 o 11 11 0 1448.81 1309.43 317.38 o 13 11 0 4729.26 4011.45 562.02 o 15 11 0 5718.55 5078.43 298.49 o 17 11 0 2210.53 1654.50 433.68 o 19 11 0 2119.74 2187.54 392.83 o 0 12 0 2.52 51.87 510.49 o 2 12 0 51.50 -288.65 288.65 o 4 12 0 329.73 441.79 349.89 o 6 12 0 112.62 959.06 380.92 o 8 12 0 43.31 -31.86 389.99 o 10 12 0 62.66 -245.72 288.64 o 12 12 0 56.61 -182.54 350.13 o 14 12 0 629.70 1085.40 322.82 o 16 12 0 640.29 823.82 373.75 o 1 13 0 4258.58 4743.31 919.02 o 3 13 0 1086.79 273.98 671.23 o 5 13 0 49.61 -10.29 478.45 o 7 13 0 453.92 1463.97 753.43 o 9 13 0 5.03 365.17 564.46 o -35 1 1 122.71 28.55 564.31 o -33 1 1 1.99 -255.61 261.86 o -31 1 1 927.92 1597.34 402.98 o -29 1 1 280.63 645.91 207.89 o -27 1 1 79.34 172.32 182.35 o -25 1 1 157.89 361.90 154.90 o -23 1 1 923.15 895.85 138.18 o -21 1 1 6221.58 6393.79 274.08 o -19 1 1 711.91 615.93 104.78 o -17 1 1 14.40 194.04 92.45 o -15 1 1 3271.98 3566.58 148.56 o -13 1 1 754.52 1094.85 85.86 o -11 1 1 2979.45 2528.85 131.99 o -9 1 1 4460.44 4107.40 129.07 o -7 1 1 22633.75 21455.94 366.59 o -5 1 1 8852.57 7732.49 126.01 o -3 1 1 44470.61 14274.13 1640.16 o -1 1 1 75638.34 12646.45 1826.92 o 3 1 1 3659.47 3430.18 140.45 o 5 1 1 18445.68 18469.02 258.32 o 7 1 1 474.83 445.33 44.71 o 9 1 1 1501.01 1780.03 77.35 o 11 1 1 7059.38 7158.60 196.18 o 13 1 1 21301.85 22457.21 346.91 o 15 1 1 7018.79 6819.07 180.45 o 17 1 1 16186.73 16144.67 382.41 o 19 1 1 8452.51 8658.35 283.86 o 21 1 1 953.75 727.82 140.32 o 23 1 1 2532.83 2024.00 154.11 o 25 1 1 356.72 392.55 156.51 o 27 1 1 1554.63 1838.57 227.22 o 29 1 1 7286.30 8143.62 491.20 o 31 1 1 2492.79 2668.90 340.23 o 33 1 1 417.72 732.45 251.73 o -34 2 1 51.33 323.12 313.78 o -32 2 1 16.60 -74.51 244.37 o -30 2 1 867.19 432.26 229.62 o -28 2 1 503.17 554.89 221.61 o -26 2 1 10.58 68.89 156.62 o -24 2 1 8.47 -117.56 124.73 o -22 2 1 2433.43 2420.52 154.99 o -20 2 1 2205.09 2128.81 150.40 o -18 2 1 60.60 238.45 84.68 o -16 2 1 800.84 935.41 102.22 o -14 2 1 3531.89 3805.00 184.84 o -12 2 1 2977.03 2649.97 119.52 o -10 2 1 217.62 234.70 47.98 o -8 2 1 3395.66 3618.89 120.57 o -6 2 1 19183.13 18040.41 261.44 o -4 2 1 47053.73 44891.54 548.72 o -2 2 1 35.97 59.61 35.15 o 0 2 1 16396.19 15203.19 256.07 o 2 2 1 22644.75 22258.89 354.32 o 4 2 1 8026.78 7630.97 120.92 o 6 2 1 3644.26 3887.13 99.50 o 8 2 1 6145.92 6559.15 117.17 o 10 2 1 3348.23 2635.01 82.79 o 12 2 1 13102.32 14475.13 239.72 o 14 2 1 2849.87 3091.26 101.98 o 16 2 1 6911.83 6706.65 202.10 o 18 2 1 10777.44 10379.96 377.98 o 20 2 1 631.52 591.45 128.75 o 22 2 1 966.74 862.24 122.95 o 24 2 1 2407.59 2743.88 207.15 o 26 2 1 515.78 543.34 158.95 o 28 2 1 3865.51 3612.80 275.81 o 30 2 1 2025.50 2512.82 323.32 o 32 2 1 870.29 833.16 235.66 o -33 3 1 5.47 -320.32 320.32 o -31 3 1 164.04 351.83 161.18 o -29 3 1 10.44 -16.86 119.03 o -27 3 1 5.52 32.54 178.81 o -25 3 1 156.77 206.84 104.86 o -23 3 1 91.35 104.41 114.33 o -21 3 1 1160.45 1278.88 143.64 o -19 3 1 2880.30 3216.71 143.48 o -17 3 1 25.51 -71.13 73.17 o -15 3 1 1959.27 1970.48 127.44 o -13 3 1 1152.82 1171.78 268.06 o -11 3 1 1882.00 1738.50 122.40 o -9 3 1 1163.97 1075.96 83.89 o -7 3 1 1250.98 1315.96 79.14 o -5 3 1 52.31 0.71 66.25 o -3 3 1 12064.85 12363.22 218.42 o -1 3 1 4370.62 4847.54 126.34 o 1 3 1 10678.80 8942.23 141.63 o 3 3 1 234.45 88.72 54.62 o 5 3 1 9596.40 8900.72 191.88 o 7 3 1 68.26 309.39 71.19 o 9 3 1 6980.62 7492.80 184.85 o 11 3 1 84.99 -11.93 76.47 o 13 3 1 51.02 -0.48 58.98 o 15 3 1 965.24 1102.44 75.34 o 17 3 1 3640.52 3520.27 256.26 o 19 3 1 81.78 82.33 89.30 o 21 3 1 808.31 735.98 110.32 o 23 3 1 115.71 58.03 192.56 o 25 3 1 323.30 182.26 173.55 o 27 3 1 116.89 313.36 217.11 o 29 3 1 779.44 364.30 153.05 o 31 3 1 509.55 376.74 185.17 o -32 4 1 122.43 169.62 338.98 o -30 4 1 887.84 323.01 263.66 o -28 4 1 535.16 105.25 223.09 o -26 4 1 126.66 107.52 325.17 o -24 4 1 1144.42 937.37 173.72 o -22 4 1 2186.53 2567.32 213.29 o -20 4 1 9828.99 10282.96 383.69 o -18 4 1 2643.77 2348.67 198.66 o -16 4 1 247.91 211.27 119.31 o -14 4 1 4188.33 4543.36 173.04 o -12 4 1 16323.59 17356.08 342.84 o -10 4 1 5829.57 5645.90 160.13 o -8 4 1 1943.56 2093.93 107.13 o -6 4 1 152.64 168.76 77.51 o -4 4 1 23371.20 21757.09 405.31 o -2 4 1 39246.40 37713.41 542.34 o 0 4 1 52935.80 51633.88 744.84 o 2 4 1 21001.90 19885.02 336.26 o 4 4 1 2588.71 2791.83 132.66 o 6 4 1 4347.31 4753.15 196.48 o 8 4 1 214.72 248.87 48.80 o 10 4 1 10926.76 11420.20 204.78 o 12 4 1 10530.71 10387.17 285.40 o 14 4 1 7256.43 7356.43 250.26 o 16 4 1 17406.95 17957.53 568.33 o 18 4 1 10871.86 12129.44 376.79 o 20 4 1 1529.31 1365.89 176.37 o 22 4 1 2602.33 2070.63 279.08 o 24 4 1 2982.96 2907.17 200.55 o 26 4 1 544.02 359.29 236.30 o 28 4 1 4590.21 4905.22 461.06 o 30 4 1 4101.28 4138.88 473.48 o 32 4 1 823.06 1261.65 401.63 o -33 5 1 12.19 790.78 305.06 o -31 5 1 170.51 -198.63 420.27 o -29 5 1 570.75 252.73 252.11 o -27 5 1 536.95 687.56 215.74 o -25 5 1 161.26 294.88 180.82 o -23 5 1 1253.73 1055.42 200.71 o -21 5 1 376.80 475.36 202.69 o -19 5 1 6.94 -170.75 170.75 o -17 5 1 3151.69 2699.15 228.26 o -15 5 1 5483.10 5885.18 259.52 o -13 5 1 2338.17 2149.47 168.12 o -11 5 1 892.21 847.13 73.82 o -9 5 1 2239.29 2378.42 110.14 o -7 5 1 6835.35 7400.72 204.97 o -5 5 1 1165.18 1555.60 111.30 o -3 5 1 4708.24 4929.59 145.61 o -1 5 1 44138.82 48967.77 606.64 o 1 5 1 3908.46 4163.65 195.62 o 3 5 1 2217.83 1982.00 117.21 o 5 5 1 3240.20 3835.46 140.55 o 7 5 1 71.06 144.79 99.19 o 9 5 1 33.96 -54.29 54.29 o 11 5 1 731.53 564.38 144.44 o 13 5 1 4662.24 5209.64 227.66 o 15 5 1 5919.50 6705.18 262.77 o 17 5 1 2851.02 3034.74 263.96 o 19 5 1 398.36 129.48 133.22 o 21 5 1 6.84 -230.69 230.69 o 23 5 1 6.22 55.88 183.65 o 25 5 1 88.54 35.00 208.74 o 27 5 1 197.55 -200.08 249.85 o 29 5 1 510.47 86.86 293.88 o 31 5 1 977.51 1038.93 359.47 o -30 6 1 65.29 139.97 388.50 o -28 6 1 86.65 11.32 338.12 o -26 6 1 50.89 -54.69 232.29 o -24 6 1 43.72 -24.69 249.16 o -22 6 1 2353.80 2714.76 338.21 o -20 6 1 4999.33 5769.56 262.53 o -18 6 1 56.36 169.73 143.25 o -16 6 1 1097.82 948.95 182.16 o -14 6 1 271.68 238.47 127.04 o -12 6 1 2486.08 2397.37 141.24 o -10 6 1 1270.33 1408.24 116.21 o -8 6 1 2897.87 3799.56 182.70 o -6 6 1 104.06 -68.11 272.80 o -4 6 1 6739.61 6786.38 236.06 o -2 6 1 9301.44 8285.17 189.44 o 0 6 1 3381.96 3274.49 154.84 o 2 6 1 6622.71 7181.67 232.43 o 4 6 1 2313.39 2484.80 156.72 o 6 6 1 6890.71 7612.83 227.67 o 8 6 1 1224.68 1351.12 138.94 o 10 6 1 7573.38 8649.56 237.72 o 12 6 1 4315.25 4254.48 144.58 o 14 6 1 135.69 47.84 141.83 o 16 6 1 4426.09 4679.88 237.46 o 18 6 1 11094.35 10623.01 395.52 o 20 6 1 41.38 79.54 247.80 o 22 6 1 1841.79 2126.98 271.56 o 24 6 1 4.44 -49.22 237.58 o 26 6 1 64.70 20.98 284.56 o 28 6 1 2075.79 3481.49 380.59 o 30 6 1 1582.47 1337.62 357.04 o -29 7 1 114.86 35.03 305.98 o -27 7 1 235.98 468.08 320.13 o -25 7 1 2024.35 2022.59 358.22 o -23 7 1 571.22 760.92 234.73 o -21 7 1 857.63 1180.05 208.00 o -19 7 1 3026.47 2346.40 262.27 o -17 7 1 1077.23 1165.94 188.30 o -15 7 1 515.57 435.95 145.21 o -13 7 1 1676.55 1527.70 139.25 o -11 7 1 4231.25 4121.73 195.38 o -9 7 1 1228.73 1345.80 147.39 o -7 7 1 2093.16 2353.69 182.22 o -5 7 1 1433.61 1067.78 125.47 o -3 7 1 11243.69 12151.78 303.65 o -1 7 1 17287.70 16891.09 367.19 o 1 7 1 19817.36 20031.14 442.84 o 3 7 1 16.27 155.31 100.07 o 5 7 1 1297.64 1458.11 131.56 o 7 7 1 13.84 -107.33 253.90 o 9 7 1 909.78 1416.68 168.14 o 11 7 1 3239.87 3311.75 149.87 o 13 7 1 5091.44 5717.12 214.73 o 15 7 1 11097.15 11503.28 378.21 o 17 7 1 12348.68 13617.42 580.19 o 19 7 1 764.00 745.13 180.83 o 21 7 1 21.17 -217.75 217.75 o 23 7 1 62.78 246.65 258.53 o 25 7 1 225.43 272.02 285.99 o 27 7 1 1149.75 1435.58 380.45 o -28 8 1 165.48 466.02 406.59 o -26 8 1 95.31 686.73 348.89 o -24 8 1 0.43 -280.79 390.32 o -22 8 1 522.03 393.76 278.25 o -20 8 1 449.40 355.79 207.78 o -18 8 1 85.57 37.42 228.03 o -16 8 1 706.86 705.82 179.03 o -14 8 1 1404.45 1552.45 100.68 o -12 8 1 81.48 -19.49 149.92 o -10 8 1 230.89 58.09 152.88 o -8 8 1 404.96 218.69 151.67 o -6 8 1 472.20 988.23 166.82 o -4 8 1 52.57 66.00 126.81 o -2 8 1 986.78 690.25 135.99 o 0 8 1 0.25 -274.01 274.01 o 2 8 1 4328.53 4597.75 296.49 o 4 8 1 1451.91 1006.78 151.09 o 6 8 1 29.73 -178.21 178.21 o 8 8 1 537.50 228.78 173.31 o 10 8 1 139.47 297.81 184.30 o 12 8 1 60.89 -72.37 95.27 o 14 8 1 36.55 25.49 184.82 o 16 8 1 1097.20 733.50 209.98 o 18 8 1 1.44 -103.92 370.30 o 20 8 1 263.46 102.74 370.47 o 22 8 1 117.97 -261.05 261.05 o 24 8 1 13.81 -255.91 255.91 o 26 8 1 26.19 -126.11 370.13 o -25 9 1 152.35 702.85 456.53 o -23 9 1 1497.13 1526.14 403.91 o -21 9 1 1583.59 1149.18 280.87 o -19 9 1 1373.23 1682.18 308.45 o -17 9 1 252.71 290.10 203.69 o -15 9 1 233.36 287.21 160.32 o -13 9 1 353.81 481.87 247.97 o -11 9 1 2262.27 2283.88 219.51 o -9 9 1 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