# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' NIBTC_0m in C2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 279.49 _exptl_crystal_F_000 828.00 _reflns_d_resolution_high 0.7466 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 17.3394 _cell_length_b 12.8724 _cell_length_c 6.5462 _cell_angle_alpha 90.000 _cell_angle_beta 111.609 _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 -15 0 879.79 905.79 76.76 o 3 -15 0 178.34 183.57 30.92 o 5 -15 0 429.90 413.68 41.90 o 0 -14 0 1713.01 1866.18 100.87 o 2 -14 0 142.20 166.55 28.36 o 4 -14 0 3756.95 3918.79 103.86 o 6 -14 0 1906.30 1896.77 75.10 o 8 -14 0 1589.91 1619.98 72.20 o 1 -13 0 750.41 828.61 46.93 o 3 -13 0 58.27 47.49 19.37 o 5 -13 0 608.80 645.22 45.28 o 7 -13 0 447.16 445.64 42.90 o 9 -13 0 734.11 675.63 48.16 o 11 -13 0 105.76 126.79 28.81 o 0 -12 0 2881.40 2780.02 109.82 o 2 -12 0 5385.53 5505.08 108.99 o 4 -12 0 619.45 611.19 40.52 o 6 -12 0 5366.35 5645.09 157.81 o 8 -12 0 267.22 245.70 30.41 o 10 -12 0 1946.03 2053.75 76.68 o 12 -12 0 106.78 151.21 29.13 o 1 -11 0 1031.13 983.87 45.31 o 3 -11 0 644.35 617.83 38.12 o 5 -11 0 581.14 582.03 30.76 o 7 -11 0 432.55 495.48 36.97 o 9 -11 0 932.95 901.20 49.42 o 11 -11 0 1577.15 1583.90 109.62 o 13 -11 0 280.24 334.97 37.05 o 15 -11 0 433.57 471.77 36.68 o 0 -10 0 10762.16 10660.23 190.12 o 2 -10 0 936.03 1017.27 83.94 o 4 -10 0 1374.45 1290.68 49.79 o 6 -10 0 1541.01 1575.72 46.17 o 8 -10 0 4879.77 5148.51 124.05 o 10 -10 0 2063.26 2011.07 159.93 o 12 -10 0 4468.31 4448.81 128.58 o 14 -10 0 773.64 741.82 60.57 o 16 -10 0 637.10 748.90 93.27 o 1 -9 0 2948.80 2792.30 65.60 o 3 -9 0 767.15 715.81 35.42 o 5 -9 0 1897.56 1860.85 70.92 o 7 -9 0 9134.44 9584.33 286.85 o 9 -9 0 1609.55 1785.90 43.63 o 11 -9 0 238.80 259.03 29.29 o 13 -9 0 1803.33 1763.79 59.76 o 15 -9 0 583.99 565.05 44.90 o 17 -9 0 758.44 874.81 58.65 o 0 -8 0 4019.54 4174.81 105.34 o 2 -8 0 10371.01 10106.93 300.69 o 4 -8 0 2319.13 2268.20 57.83 o 6 -8 0 4777.27 4894.06 170.70 o 8 -8 0 442.61 415.86 21.47 o 10 -8 0 1841.31 1892.99 71.70 o 12 -8 0 711.38 620.46 49.77 o 14 -8 0 1353.31 1289.82 75.36 o 16 -8 0 252.86 222.55 32.64 o 18 -8 0 924.66 910.33 59.62 o 1 -7 0 2500.11 2655.63 226.66 o 3 -7 0 3291.74 3298.14 134.34 o 5 -7 0 379.47 411.74 21.02 o 7 -7 0 3218.99 3234.71 137.14 o 9 -7 0 1796.14 2049.80 88.53 o 11 -7 0 1036.38 1063.27 55.10 o 13 -7 0 998.91 917.68 38.12 o 15 -7 0 2342.46 2255.20 62.24 o 17 -7 0 129.77 114.39 21.13 o 19 -7 0 1316.40 1484.83 74.50 o 0 -6 0 10155.40 12757.92 158.10 o 2 -6 0 3588.59 3613.15 69.05 o 4 -6 0 6047.88 5676.13 215.09 o 6 -6 0 4478.60 4401.89 187.37 o 8 -6 0 6639.20 6825.31 321.40 o 10 -6 0 1842.48 1848.30 77.69 o 12 -6 0 1339.82 1453.28 81.50 o 14 -6 0 4424.05 4247.20 158.37 o 16 -6 0 1414.28 1493.73 107.06 o 18 -6 0 1463.91 1500.42 116.13 o 20 -6 0 501.00 558.64 70.51 o 1 -5 0 4027.56 4192.34 58.70 o 3 -5 0 3421.55 3894.52 198.95 o 5 -5 0 4862.76 4620.65 183.41 o 7 -5 0 62.30 45.56 7.85 o 9 -5 0 1509.78 1414.13 31.95 o 11 -5 0 20.89 21.06 7.16 o 13 -5 0 1801.52 1882.82 60.69 o 15 -5 0 198.59 174.53 20.50 o 17 -5 0 3046.83 2891.18 129.48 o 19 -5 0 310.03 311.79 37.99 o 0 -4 0 6737.00 7046.32 96.14 o 2 -4 0 5170.58 5670.33 167.85 o 4 -4 0 35746.07 38296.38 1308.96 o 6 -4 0 12507.77 13230.55 384.25 o 8 -4 0 9350.50 9505.93 364.94 o 10 -4 0 375.15 342.91 15.37 o 12 -4 0 878.19 879.79 31.57 o 14 -4 0 203.29 211.88 16.21 o 16 -4 0 1421.57 1401.60 48.97 o 18 -4 0 140.44 147.64 28.15 o 20 -4 0 400.25 402.54 43.39 o 1 -3 0 797.41 957.99 22.55 o 3 -3 0 11712.82 11316.09 338.09 o 5 -3 0 1571.25 1750.80 60.03 o 7 -3 0 22330.10 24821.93 844.35 o 9 -3 0 138.37 146.28 13.28 o 11 -3 0 2290.05 2114.46 101.49 o 13 -3 0 446.69 407.82 24.16 o 15 -3 0 1655.29 1617.94 56.38 o 17 -3 0 381.82 390.51 29.25 o 19 -3 0 1184.33 1296.57 93.40 o 21 -3 0 710.57 775.02 100.76 o 0 -2 0 438.92 464.42 12.73 o 2 -2 0 29059.56 29386.25 532.27 o 4 -2 0 5570.72 5995.88 203.37 o 6 -2 0 7289.32 6675.89 330.85 o 8 -2 0 6060.30 6386.60 215.70 o 10 -2 0 9156.74 8496.83 431.46 o 12 -2 0 1419.67 1427.02 56.03 o 14 -2 0 6135.16 5967.34 180.14 o 16 -2 0 726.82 718.83 35.71 o 18 -2 0 1204.79 1191.90 78.74 o 20 -2 0 164.30 165.72 31.26 o 1 -1 0 236.21 212.74 33.68 o 3 -1 0 6912.02 7506.24 213.42 o 5 -1 0 1001.05 1097.43 52.54 o 7 -1 0 134.02 153.96 16.78 o 9 -1 0 1839.12 1722.42 89.80 o 11 -1 0 3125.88 2995.28 141.49 o 13 -1 0 1744.53 1654.00 45.26 o 15 -1 0 273.77 277.80 23.15 o 17 -1 0 1743.73 1778.96 67.70 o 19 -1 0 148.87 198.62 31.03 o 21 -1 0 954.41 1008.49 75.32 o 2 0 0 1905.44 1945.57 39.47 o 4 0 0 22329.55 25519.61 629.64 o 6 0 0 2829.22 3168.26 98.92 o 8 0 0 2338.94 2339.37 61.59 o 10 0 0 4292.67 4523.99 82.12 o 12 0 0 17617.72 18350.52 420.30 o 14 0 0 4823.25 4765.84 219.89 o 16 0 0 1753.87 1800.45 74.48 o 18 0 0 319.44 337.49 35.39 o 20 0 0 492.39 610.28 48.82 o 1 1 0 245.95 267.36 6.42 o 3 1 0 6913.86 8085.96 181.18 o 5 1 0 1018.75 1197.28 44.56 o 7 1 0 134.22 161.33 11.61 o 9 1 0 1867.86 1805.81 50.38 o 11 1 0 3114.79 3276.68 122.46 o 13 1 0 1784.51 1761.54 57.86 o 15 1 0 263.67 260.71 27.91 o 17 1 0 1718.27 1690.67 77.62 o 19 1 0 145.01 188.15 30.48 o 21 1 0 945.03 1018.26 63.07 o 0 2 0 417.43 479.38 21.75 o 2 2 0 29044.43 27660.54 316.43 o 4 2 0 5578.40 5882.31 191.25 o 6 2 0 7347.64 7239.77 220.27 o 8 2 0 6079.45 6703.77 221.78 o 10 2 0 9134.34 9237.79 432.50 o 12 2 0 1426.11 1559.17 42.80 o 14 2 0 6137.18 6267.09 265.44 o 16 2 0 735.34 748.65 59.92 o 18 2 0 1221.62 1283.31 84.86 o 20 2 0 164.54 176.96 32.31 o 1 3 0 817.80 986.59 14.44 o 3 3 0 11664.06 11100.90 177.53 o 5 3 0 1584.11 1756.77 61.30 o 7 3 0 22239.88 25282.98 829.92 o 9 3 0 133.98 141.92 13.39 o 11 3 0 2269.82 2272.75 71.84 o 13 3 0 434.44 398.57 30.12 o 15 3 0 1656.48 1677.43 88.71 o 17 3 0 374.58 350.66 35.36 o 19 3 0 1183.43 1204.59 63.99 o 21 3 0 723.77 791.80 64.70 o 0 4 0 6755.41 7062.50 96.14 o 2 4 0 5180.12 5417.38 49.41 o 4 4 0 35743.21 37534.70 413.25 o 6 4 0 12539.39 13097.09 290.26 o 8 4 0 9355.09 9488.08 219.95 o 10 4 0 357.27 319.75 20.26 o 12 4 0 893.20 894.15 53.29 o 14 4 0 205.58 227.06 26.39 o 16 4 0 1432.62 1373.57 60.80 o 18 4 0 141.52 132.58 27.58 o 20 4 0 400.58 383.16 42.62 o 1 5 0 4007.03 3892.95 56.60 o 3 5 0 3409.54 3737.46 46.44 o 5 5 0 4884.45 4535.73 79.23 o 7 5 0 61.05 45.16 9.18 o 9 5 0 1521.43 1404.33 65.65 o 11 5 0 21.87 18.25 11.25 o 13 5 0 1785.30 1762.58 61.52 o 15 5 0 198.62 136.04 33.02 o 17 5 0 3029.21 2873.44 90.97 o 19 5 0 306.37 246.41 35.22 o 0 6 0 9990.34 12357.77 155.53 o 2 6 0 3642.35 3745.46 72.14 o 4 6 0 6022.94 5581.32 62.65 o 6 6 0 4476.05 4333.33 73.63 o 8 6 0 6685.30 6808.68 80.20 o 10 6 0 1848.65 1848.51 45.90 o 12 6 0 1352.84 1449.97 55.30 o 14 6 0 4416.85 4139.09 98.97 o 16 6 0 1410.67 1500.65 65.83 o 18 6 0 1461.13 1385.89 81.12 o 20 6 0 506.52 572.27 51.17 o 1 7 0 2522.93 2608.49 55.31 o 3 7 0 3295.51 3081.71 49.51 o 5 7 0 382.03 369.23 13.63 o 7 7 0 3174.07 2974.43 54.10 o 9 7 0 1799.26 1988.26 47.66 o 11 7 0 1018.99 967.62 45.81 o 13 7 0 995.54 925.30 48.38 o 15 7 0 2364.09 2243.48 78.29 o 17 7 0 132.46 88.07 24.85 o 19 7 0 1316.06 1379.41 72.81 o 0 8 0 4039.55 3936.74 103.02 o 2 8 0 10366.36 9596.23 211.48 o 4 8 0 2332.36 2199.30 45.82 o 6 8 0 4799.16 4769.94 71.04 o 8 8 0 437.92 387.07 23.12 o 10 8 0 1852.47 1949.02 63.90 o 12 8 0 713.01 669.28 41.72 o 14 8 0 1345.17 1326.84 61.15 o 16 8 0 252.84 221.89 31.83 o 18 8 0 921.57 952.94 60.13 o 1 9 0 2962.96 2691.42 64.90 o 3 9 0 763.52 680.27 27.67 o 5 9 0 1870.56 1706.19 31.67 o 7 9 0 9112.70 8930.76 102.94 o 9 9 0 1597.54 1603.17 113.18 o 11 9 0 243.73 214.12 28.99 o 13 9 0 1804.78 1787.58 71.38 o 15 9 0 579.99 481.87 42.16 o 17 9 0 762.21 829.52 56.28 o 0 10 0 10743.68 10091.29 187.05 o 2 10 0 945.67 980.80 43.15 o 4 10 0 1353.01 1242.53 49.27 o 6 10 0 1543.96 1518.71 45.08 o 8 10 0 4911.42 4797.25 102.03 o 10 10 0 2051.80 2040.82 70.99 o 12 10 0 4469.94 4381.75 108.35 o 14 10 0 773.19 712.55 58.28 o 16 10 0 631.42 688.46 90.22 o 1 11 0 1026.85 946.72 44.89 o 3 11 0 648.03 522.03 34.99 o 5 11 0 579.73 588.95 37.80 o 7 11 0 423.51 395.47 33.71 o 9 11 0 941.05 903.20 49.78 o 11 11 0 1588.44 1544.38 66.89 o 13 11 0 282.38 343.01 37.51 o 15 11 0 437.43 419.22 42.95 o 0 12 0 2895.50 2648.47 108.91 o 2 12 0 5373.37 5296.87 118.95 o 4 12 0 617.55 601.25 40.08 o 6 12 0 5395.02 5285.59 113.23 o 8 12 0 257.33 239.13 30.00 o 10 12 0 1942.68 1975.85 76.13 o 12 12 0 104.21 98.46 25.20 o 14 12 0 468.14 486.02 45.83 o 1 13 0 749.61 722.42 44.56 o 3 13 0 54.61 42.75 18.16 o 5 13 0 610.93 564.22 47.92 o 7 13 0 456.41 411.78 38.16 o 9 13 0 739.89 746.02 49.95 o 11 13 0 114.09 73.84 23.42 o 13 13 0 496.72 486.70 46.79 o 0 14 0 1712.25 1564.58 94.40 o 2 14 0 135.50 155.30 26.89 o 4 14 0 3753.52 3528.15 149.35 o 6 14 0 1914.30 1889.18 102.11 o 8 14 0 1578.13 1598.88 72.18 o 10 14 0 173.84 161.39 30.73 o 12 14 0 673.09 750.14 56.40 o 1 15 0 880.08 846.29 76.81 o 3 15 0 176.72 215.96 31.89 o 5 15 0 433.59 445.17 42.31 o 7 15 0 291.97 309.90 37.51 o 9 15 0 165.42 170.17 32.32 o 0 16 0 845.83 832.14 78.88 o 2 16 0 2527.14 2748.18 149.02 o 4 16 0 1035.56 987.02 61.10 o 6 16 0 3127.08 3332.41 113.97 o 1 17 0 506.84 598.79 51.03 o 3 17 0 420.55 401.69 44.60 o -8 -16 1 168.57 207.55 52.14 o -6 -16 1 498.60 521.56 70.27 o -4 -16 1 222.14 186.64 47.71 o -2 -16 1 104.42 98.68 40.63 o 0 -16 1 567.16 562.53 68.65 o 2 -16 1 131.57 118.88 42.71 o 4 -16 1 239.60 237.71 53.85 o 6 -16 1 324.88 257.70 57.23 o -11 -15 1 564.95 638.67 75.95 o -9 -15 1 1687.34 1618.16 109.66 o -7 -15 1 1297.44 1532.39 104.35 o -5 -15 1 723.06 750.32 74.65 o -3 -15 1 709.17 846.99 78.88 o -1 -15 1 173.71 195.08 45.14 o 1 -15 1 1640.65 1801.15 107.75 o 3 -15 1 2076.02 2116.52 118.37 o 5 -15 1 2111.70 2042.53 118.20 o 7 -15 1 1646.22 1729.48 112.06 o -12 -14 1 422.82 432.98 64.91 o -10 -14 1 336.43 325.44 55.24 o -8 -14 1 816.50 865.57 78.64 o -6 -14 1 87.47 69.21 34.29 o -4 -14 1 618.75 699.26 68.21 o -2 -14 1 154.24 213.19 43.42 o 0 -14 1 500.70 464.94 56.79 o 2 -14 1 197.02 203.38 44.63 o 4 -14 1 538.59 510.35 62.04 o 6 -14 1 402.43 363.55 55.45 o 8 -14 1 104.32 106.17 40.38 o 10 -14 1 210.07 201.08 50.28 o -13 -13 1 825.49 961.46 86.68 o -11 -13 1 80.79 113.14 38.46 o -9 -13 1 1203.04 1258.91 89.67 o -7 -13 1 821.99 935.91 76.81 o -5 -13 1 1636.09 1696.50 66.65 o -3 -13 1 2656.65 2550.21 119.49 o -1 -13 1 1454.82 1416.84 59.29 o 1 -13 1 3211.38 3110.29 125.09 o 3 -13 1 4325.21 4360.53 176.18 o 5 -13 1 2726.60 3068.60 130.89 o 7 -13 1 2473.23 2353.83 118.12 o 9 -13 1 731.66 768.74 75.02 o 11 -13 1 405.57 427.44 62.58 o -16 -12 1 158.98 210.80 53.24 o -14 -12 1 864.60 803.08 80.63 o -12 -12 1 125.60 161.22 42.31 o -10 -12 1 1816.85 1807.48 71.07 o -8 -12 1 689.65 688.99 44.42 o -6 -12 1 872.60 927.91 52.13 o -4 -12 1 50.99 51.48 17.78 o -2 -12 1 1186.59 1141.92 51.03 o 0 -12 1 117.67 147.11 22.84 o 2 -12 1 960.53 911.61 47.09 o 4 -12 1 644.86 598.28 32.36 o 6 -12 1 216.28 197.80 28.17 o 8 -12 1 1602.55 1539.28 94.81 o 10 -12 1 171.31 221.61 47.75 o 12 -12 1 152.30 187.05 46.91 o 14 -12 1 83.25 94.02 41.60 o -17 -11 1 527.24 526.45 50.68 o -15 -11 1 403.93 476.33 45.21 o -13 -11 1 2415.14 2543.21 124.51 o -11 -11 1 2206.58 2224.85 76.50 o -9 -11 1 2476.91 2506.12 76.82 o -7 -11 1 885.36 894.56 45.90 o -5 -11 1 1635.51 1576.94 57.71 o -3 -11 1 3018.00 2844.65 74.42 o -1 -11 1 7536.09 7490.61 118.80 o 1 -11 1 2435.10 2496.77 93.61 o 3 -11 1 921.13 967.31 41.46 o 5 -11 1 942.91 1056.91 40.04 o 7 -11 1 2103.01 2288.01 59.37 o 9 -11 1 1896.90 1892.38 70.74 o 11 -11 1 3413.26 3373.52 140.68 o 13 -11 1 322.16 274.85 51.23 o 15 -11 1 108.95 120.26 44.25 o -18 -10 1 168.84 156.62 47.73 o -16 -10 1 1424.74 1449.86 101.70 o -14 -10 1 458.94 410.52 41.17 o -12 -10 1 4205.19 4380.88 86.01 o -10 -10 1 1363.25 1336.47 56.00 o -8 -10 1 2195.78 2329.44 69.28 o -6 -10 1 1322.18 1346.51 73.62 o -4 -10 1 1502.77 1486.36 52.34 o -2 -10 1 211.50 256.00 24.32 o 0 -10 1 934.98 949.31 42.18 o 2 -10 1 3342.83 3465.14 206.00 o 4 -10 1 1995.24 2038.82 61.50 o 6 -10 1 2826.18 2967.49 114.06 o 8 -10 1 1938.68 2042.76 55.44 o 10 -10 1 1379.13 1448.88 113.10 o 12 -10 1 78.13 91.76 19.68 o 14 -10 1 146.88 138.30 41.23 o 16 -10 1 125.90 168.04 47.94 o -19 -9 1 430.48 563.60 73.56 o -17 -9 1 167.80 257.26 51.41 o -15 -9 1 1541.16 1671.90 119.86 o -13 -9 1 503.78 483.16 40.22 o -11 -9 1 3966.16 3951.08 92.11 o -9 -9 1 612.11 617.65 30.59 o -7 -9 1 2497.92 2723.28 119.85 o -5 -9 1 2501.49 2420.50 62.94 o -3 -9 1 10645.49 10654.56 127.10 o -1 -9 1 7017.88 7247.24 104.05 o 1 -9 1 9022.11 9299.91 337.97 o 3 -9 1 126.74 134.10 14.84 o 5 -9 1 2925.11 3249.19 102.17 o 7 -9 1 987.97 1000.46 36.96 o 9 -9 1 5069.19 5154.31 191.75 o 11 -9 1 1049.30 1005.18 42.13 o 13 -9 1 525.92 593.26 35.87 o 15 -9 1 79.98 66.36 34.00 o 17 -9 1 196.63 236.40 51.78 o -18 -8 1 908.98 1060.00 88.84 o -16 -8 1 1055.57 987.91 60.84 o -14 -8 1 3648.84 3504.77 118.82 o -12 -8 1 1308.63 1332.97 54.93 o -10 -8 1 402.76 413.73 35.95 o -8 -8 1 1255.37 1271.22 34.04 o -6 -8 1 1411.84 1344.35 51.05 o -4 -8 1 329.75 362.83 25.18 o -2 -8 1 8447.07 8741.35 106.92 o 0 -8 1 1028.18 1136.58 51.35 o 2 -8 1 268.92 290.12 22.89 o 4 -8 1 725.96 734.97 28.03 o 6 -8 1 83.80 89.19 13.54 o 8 -8 1 144.41 172.58 13.74 o 10 -8 1 101.57 127.05 15.40 o 12 -8 1 1794.65 1696.76 115.15 o 14 -8 1 282.83 276.48 26.64 o 16 -8 1 161.17 200.82 45.13 o -19 -7 1 228.41 317.13 55.85 o -17 -7 1 1854.58 1977.42 113.39 o -15 -7 1 533.50 492.94 29.84 o -13 -7 1 3636.88 3427.11 66.38 o -11 -7 1 803.48 833.20 31.87 o -9 -7 1 7005.29 7185.01 309.20 o -7 -7 1 4862.35 5108.28 151.76 o -5 -7 1 14827.41 15098.03 588.89 o -3 -7 1 2573.04 2764.41 57.19 o -1 -7 1 8461.08 7692.52 93.00 o 1 -7 1 106.32 96.99 13.82 o 3 -7 1 11579.51 11909.31 232.28 o 5 -7 1 860.81 971.92 50.91 o 7 -7 1 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