# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_94src254 _shelx_title ' 94SRC254' _shelx_refln_list_code 4 _shelx_F_calc_maximum 466.35 _exptl_crystal_F_000 2240.00 _reflns_d_resolution_high 0.8415 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 27.7885 _cell_length_b 10.7684 _cell_length_c 17.4708 _cell_angle_alpha 90.000 _cell_angle_beta 95.142 _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 6 0 0 164179.45 180642.95 1407.32 o 8 0 0 31899.15 32775.05 741.82 o 10 0 0 43979.74 46532.14 973.19 o 12 0 0 43.84 37.27 1130.83 o 14 0 0 5427.91 4981.52 452.80 o 16 0 0 20162.81 23856.73 1010.08 o 18 0 0 13010.69 12100.80 778.57 o 20 0 0 7785.39 8526.78 747.19 o 22 0 0 1357.62 1210.21 460.04 o 24 0 0 13.27 50.39 1294.83 o 26 0 0 319.73 384.49 385.10 o 28 0 0 496.10 641.11 456.93 o 30 0 0 442.03 483.49 484.62 o 3 1 0 15191.07 9727.08 1895.83 o 5 1 0 5565.40 4873.08 249.53 o 7 1 0 42818.41 46165.25 1117.79 o 9 1 0 11337.86 11362.60 359.39 o 11 1 0 666.38 659.74 123.08 o 13 1 0 888.44 716.29 161.39 o 15 1 0 1236.31 1311.53 198.08 o 17 1 0 3031.70 3247.04 404.33 o 19 1 0 1277.32 1182.86 235.29 o 21 1 0 0.40 153.15 412.55 o 23 1 0 547.74 534.29 260.67 o 25 1 0 0.41 75.19 898.16 o 29 1 0 40.51 82.35 765.74 o 0 2 0 30732.35 33937.60 8645.00 o 2 2 0 36876.16 33576.41 2144.15 o 4 2 0 2763.89 2930.23 79.82 o 6 2 0 3374.10 3403.17 117.07 o 8 2 0 7320.17 7263.95 320.98 o 10 2 0 28655.77 29467.88 807.70 o 12 2 0 7268.42 7208.42 246.45 o 14 2 0 692.33 725.55 126.63 o 16 2 0 10401.61 11000.14 382.77 o 18 2 0 4835.74 4541.01 255.91 o 20 2 0 6479.56 6778.51 300.67 o 22 2 0 2592.60 2639.11 216.59 o 24 2 0 714.80 671.72 238.58 o 26 2 0 1070.12 1083.35 260.48 o 28 2 0 1296.96 1465.09 341.75 o 30 2 0 309.83 226.36 345.30 o 1 3 0 7.89 48.14 380.94 o 3 3 0 2112.29 2015.83 59.54 o 5 3 0 24.47 87.52 88.36 o 7 3 0 249.14 346.87 66.81 o 9 3 0 1696.75 1861.45 142.89 o 11 3 0 6.70 129.76 205.79 o 13 3 0 3054.22 2736.85 175.10 o 15 3 0 4388.97 4470.25 220.26 o 17 3 0 239.19 304.48 117.76 o 19 3 0 725.79 678.68 176.22 o 21 3 0 3469.40 3423.74 253.34 o 23 3 0 214.48 312.17 276.01 o 25 3 0 540.42 596.85 210.08 o 27 3 0 17.85 124.51 495.10 o 29 3 0 6.45 90.03 1013.01 o 0 4 0 113.92 172.15 309.00 o 2 4 0 143.77 61.55 40.26 o 4 4 0 4165.54 4026.32 100.89 o 6 4 0 200.81 411.95 72.71 o 8 4 0 2652.54 2844.26 152.27 o 10 4 0 30586.60 31616.95 1057.23 o 12 4 0 9879.77 9916.39 284.15 o 14 4 0 3.06 37.27 1063.94 o 16 4 0 4970.01 5243.86 272.34 o 18 4 0 1295.23 1288.91 169.53 o 20 4 0 5884.50 6470.57 321.84 o 22 4 0 116.28 174.70 172.62 o 24 4 0 433.85 348.04 212.73 o 26 4 0 1088.53 1016.24 247.54 o 28 4 0 905.42 820.25 234.46 o 30 4 0 371.46 284.47 372.43 o 1 5 0 1613.33 1611.72 165.08 o 3 5 0 32738.24 38341.82 911.12 o 5 5 0 36499.00 42814.93 885.33 o 7 5 0 8357.68 7820.56 209.96 o 9 5 0 1359.38 1716.84 160.91 o 11 5 0 4720.82 4882.94 233.38 o 13 5 0 10426.53 10053.74 323.03 o 15 5 0 1882.78 2021.10 200.24 o 17 5 0 1494.98 1205.39 179.11 o 19 5 0 0.46 213.73 191.57 o 21 5 0 2733.16 2636.41 241.09 o 23 5 0 592.53 877.72 208.41 o 25 5 0 2197.08 2047.97 312.11 o 27 5 0 182.45 210.84 283.09 o 29 5 0 445.56 138.42 404.86 o 0 6 0 34550.60 35791.27 1435.90 o 2 6 0 743.55 725.39 75.96 o 4 6 0 1327.89 1681.45 142.17 o 6 6 0 21085.29 23599.20 642.65 o 8 6 0 11188.60 12245.07 285.40 o 10 6 0 2498.66 2320.73 199.09 o 12 6 0 3686.37 4174.77 257.62 o 14 6 0 277.82 290.43 197.80 o 16 6 0 3553.09 3332.51 244.20 o 18 6 0 48.30 177.02 258.57 o 20 6 0 1104.91 966.38 184.74 o 22 6 0 126.32 171.66 229.83 o 24 6 0 666.56 535.47 204.74 o 26 6 0 484.03 385.68 219.81 o 1 7 0 597.83 483.10 197.16 o 3 7 0 14562.57 15791.29 357.86 o 5 7 0 17923.05 18117.15 639.31 o 7 7 0 8610.44 8311.10 218.53 o 9 7 0 60.07 114.87 143.93 o 11 7 0 1629.48 1660.68 168.81 o 13 7 0 3587.28 3558.81 253.97 o 15 7 0 5008.97 5285.56 302.71 o 17 7 0 330.45 437.68 168.42 o 19 7 0 0.47 194.12 283.52 o 21 7 0 473.59 377.88 145.90 o 23 7 0 1844.49 1659.38 263.77 o 25 7 0 883.81 944.22 305.20 o 0 8 0 366.61 223.75 246.18 o 2 8 0 75.48 266.70 290.01 o 4 8 0 646.30 627.66 93.82 o 6 8 0 692.00 680.70 205.45 o 8 8 0 133.88 230.68 161.33 o 10 8 0 296.60 233.15 200.19 o 12 8 0 1477.81 1850.19 261.00 o 14 8 0 420.64 398.08 216.28 o 16 8 0 1.35 205.09 399.50 o 18 8 0 579.37 494.41 220.90 o 20 8 0 0.54 29.74 2401.74 o 24 8 0 95.96 87.89 566.85 o 1 9 0 973.00 793.71 227.06 o 3 9 0 4580.51 4819.76 417.88 o 5 9 0 2028.97 2306.83 323.94 o 7 9 0 39.83 156.16 299.72 o 9 9 0 803.08 794.80 336.89 o 11 9 0 674.79 660.81 307.74 o 13 9 0 366.93 364.50 328.44 o 15 9 0 1076.90 1414.62 348.26 o 17 9 0 130.20 202.85 346.54 o 19 9 0 47.19 166.82 309.13 o 0 10 0 110.62 58.79 1438.69 o 2 10 0 125.31 202.72 375.98 o 4 10 0 47.98 106.49 287.32 o 6 10 0 6.17 86.28 467.22 o 8 10 0 24.57 149.08 469.05 o 12 10 0 98.07 57.21 942.56 o 14 10 0 26.30 36.77 2651.76 o 16 10 0 292.31 275.47 378.51 o 18 10 0 162.95 80.85 645.35 o 1 11 0 63.56 240.35 379.54 o 3 11 0 772.57 822.98 288.57 o 5 11 0 2222.09 2564.59 379.30 o 7 11 0 1242.06 1041.14 334.41 o 9 11 0 368.95 206.43 273.60 o 11 11 0 490.77 296.46 354.19 o 13 11 0 3127.84 2987.19 774.79 o 15 11 0 1936.38 1935.76 569.99 o -29 1 1 67.07 158.23 312.84 o -27 1 1 468.63 537.10 283.15 o -25 1 1 1319.69 1630.49 348.15 o -23 1 1 2138.60 1868.40 335.96 o -21 1 1 164.13 193.34 247.79 o -19 1 1 217.88 156.78 315.10 o -17 1 1 20871.80 24152.13 1925.58 o -15 1 1 24000.07 27267.15 1040.90 o -13 1 1 3766.63 3885.09 277.11 o -11 1 1 2001.93 1838.46 189.32 o -9 1 1 435.04 272.87 90.86 o -7 1 1 71865.09 72794.18 2865.60 o -5 1 1 34600.40 41123.74 1197.62 o -3 1 1 31263.75 25225.72 5838.51 o 3 1 1 16164.00 11457.85 3075.86 o 5 1 1 217479.11 239007.58 2770.64 o 7 1 1 76140.83 84382.66 1942.46 o 9 1 1 19443.03 19441.02 521.13 o 11 1 1 31074.52 35501.89 1027.95 o 13 1 1 17074.93 15733.33 810.09 o 15 1 1 7833.92 8410.39 237.71 o 17 1 1 1813.30 1996.47 159.40 o 19 1 1 3702.32 3848.31 190.75 o 21 1 1 5468.63 5171.87 228.21 o 23 1 1 755.13 1073.83 329.95 o 25 1 1 131.14 285.75 277.19 o 27 1 1 2.34 290.79 396.31 o 29 1 1 985.92 872.04 358.56 o -30 2 1 707.17 612.62 424.12 o -28 2 1 530.05 429.48 237.77 o -26 2 1 0.12 168.91 642.38 o -24 2 1 40.65 156.88 347.05 o -22 2 1 561.58 412.08 138.79 o -20 2 1 203.27 245.22 144.96 o -18 2 1 2547.14 2588.40 207.79 o -16 2 1 2928.67 2652.85 359.76 o -14 2 1 322.05 536.60 156.23 o -12 2 1 9359.08 8136.88 353.28 o -10 2 1 1458.45 1404.72 142.95 o -8 2 1 13991.79 16258.73 607.63 o -6 2 1 2482.19 2116.06 120.42 o -4 2 1 13559.05 14513.70 398.58 o -2 2 1 25481.56 25496.84 1337.58 o 0 2 1 1131.26 915.20 78.46 o 2 2 1 3625.58 3611.62 156.83 o 4 2 1 73130.89 78672.68 420.74 o 6 2 1 647.62 639.12 57.78 o 8 2 1 12888.09 13171.95 595.40 o 10 2 1 4766.20 4941.77 155.41 o 12 2 1 2649.13 2894.62 147.87 o 14 2 1 14053.23 14062.36 299.85 o 16 2 1 538.15 591.39 106.95 o 18 2 1 576.31 513.99 111.60 o 20 2 1 203.23 289.47 109.19 o 22 2 1 201.68 201.84 341.20 o 24 2 1 390.73 327.74 379.37 o 26 2 1 622.08 567.86 208.19 o 28 2 1 984.46 1037.78 343.82 o -29 3 1 0.75 100.37 512.43 o -27 3 1 5374.78 5770.57 572.33 o -25 3 1 2713.39 2838.44 389.88 o -23 3 1 1933.78 2083.60 368.24 o -21 3 1 2619.09 2561.56 258.59 o -19 3 1 439.35 439.60 122.37 o -17 3 1 3220.07 3661.64 218.83 o -15 3 1 5871.30 5469.18 235.73 o -13 3 1 3876.62 3710.86 203.95 o -11 3 1 121.61 201.63 93.39 o -9 3 1 1947.60 2017.18 134.78 o -7 3 1 3184.04 2878.39 144.57 o -5 3 1 282.78 258.10 67.84 o -3 3 1 96.05 111.61 280.25 o -1 3 1 2068.59 1915.53 86.93 o 1 3 1 26658.23 29936.51 298.25 o 3 3 1 1715.93 1381.99 66.11 o 5 3 1 12294.98 11365.39 262.10 o 7 3 1 2376.42 1936.64 119.49 o 9 3 1 1116.86 868.48 78.55 o 11 3 1 881.76 1018.13 113.63 o 13 3 1 118.88 282.66 86.40 o 15 3 1 3880.77 3899.25 223.78 o 17 3 1 896.07 850.76 138.58 o 19 3 1 547.26 494.99 244.27 o 21 3 1 5870.79 5714.09 292.71 o 23 3 1 1957.49 2420.26 391.51 o 25 3 1 89.02 263.58 358.50 o 27 3 1 260.30 360.98 281.42 o 29 3 1 1557.54 1301.47 308.38 o -30 4 1 675.85 829.86 448.31 o -28 4 1 208.69 302.71 232.59 o -26 4 1 30.31 169.84 354.84 o -24 4 1 222.07 231.74 216.66 o -22 4 1 45.28 261.90 456.82 o -20 4 1 7429.49 7712.69 341.75 o -18 4 1 70.12 158.76 206.38 o -16 4 1 563.18 766.73 150.96 o -14 4 1 323.71 367.15 115.71 o -12 4 1 2654.75 2702.35 181.39 o -10 4 1 16305.52 17501.07 936.50 o -8 4 1 8315.83 8336.91 359.79 o -6 4 1 11655.41 11576.41 659.46 o -4 4 1 2044.38 1807.85 104.06 o -2 4 1 409.18 349.14 67.76 o 0 4 1 480.24 393.66 51.23 o 2 4 1 996.04 959.83 66.74 o 4 4 1 1392.97 1495.43 98.08 o 6 4 1 7540.18 7372.01 190.94 o 8 4 1 14563.83 15918.28 462.43 o 10 4 1 9526.19 9660.04 291.41 o 12 4 1 161.00 116.53 143.13 o 14 4 1 3166.97 3169.89 215.12 o 16 4 1 619.44 579.02 123.88 o 18 4 1 168.69 209.86 176.03 o 20 4 1 948.55 714.77 121.40 o 22 4 1 1063.85 1228.93 236.67 o 24 4 1 585.56 645.40 209.32 o 26 4 1 1548.69 1707.19 281.70 o 28 4 1 447.65 500.42 224.06 o -29 5 1 2.24 159.36 368.05 o -27 5 1 650.02 591.16 237.23 o -25 5 1 827.61 946.03 243.67 o -23 5 1 1000.34 738.45 238.39 o -21 5 1 65.44 116.03 475.05 o -19 5 1 146.74 214.00 178.23 o -17 5 1 570.96 893.33 193.73 o -15 5 1 3919.65 3363.57 222.22 o -13 5 1 1572.53 1757.00 190.35 o -11 5 1 393.43 387.65 96.78 o -9 5 1 494.71 462.23 155.15 o -7 5 1 27936.73 31438.44 716.44 o -5 5 1 38525.60 46196.38 1119.98 o -3 5 1 45.33 71.14 120.28 o -1 5 1 438.76 475.04 69.08 o 1 5 1 4957.33 4383.82 138.28 o 3 5 1 5306.76 5699.98 147.26 o 5 5 1 8687.08 8339.38 202.04 o 7 5 1 70.30 104.70 117.06 o 9 5 1 6264.40 6254.56 193.30 o 11 5 1 5032.19 5308.21 245.15 o 13 5 1 8692.28 8718.35 306.98 o 15 5 1 5.24 140.08 224.65 o 17 5 1 0.50 159.37 238.93 o 19 5 1 40.53 171.44 356.84 o 21 5 1 2687.11 2999.74 258.09 o 23 5 1 431.98 486.58 187.61 o 25 5 1 45.97 182.22 276.90 o 27 5 1 105.71 211.06 392.95 o 29 5 1 385.67 389.78 338.71 o -26 6 1 146.40 130.05 439.83 o -24 6 1 461.51 402.24 204.69 o -22 6 1 1767.74 1921.42 257.88 o -20 6 1 2431.72 2509.97 252.95 o -18 6 1 1021.34 1073.64 193.78 o -16 6 1 55.71 70.47 434.63 o -14 6 1 1970.05 2201.18 214.58 o -12 6 1 8665.65 8603.26 325.65 o -10 6 1 13850.14 13981.14 358.62 o -8 6 1 883.23 975.66 134.25 o -6 6 1 2772.72 2628.61 125.14 o -4 6 1 21732.57 22394.47 763.69 o -2 6 1 5810.77 5576.26 177.41 o 0 6 1 8206.52 7789.62 304.04 o 2 6 1 16381.88 18935.84 1381.36 o 4 6 1 2624.97 2293.09 117.97 o 6 6 1 15503.71 15459.03 313.54 o 8 6 1 40291.12 49540.36 1616.00 o 10 6 1 7221.98 7171.24 256.39 o 12 6 1 1320.40 1502.41 186.31 o 14 6 1 5490.21 5708.71 305.50 o 16 6 1 1280.95 1222.25 185.04 o 18 6 1 5001.64 4763.81 299.07 o 20 6 1 288.64 359.82 153.05 o 22 6 1 137.08 108.14 478.61 o 24 6 1 1630.10 1637.89 278.78 o 26 6 1 1089.12 1077.52 264.38 o -25 7 1 803.88 504.77 300.93 o -23 7 1 814.52 753.75 217.62 o -21 7 1 231.85 157.04 315.36 o -19 7 1 311.03 288.11 177.90 o -17 7 1 3.39 86.44 287.28 o -15 7 1 1049.94 992.87 183.35 o -13 7 1 21.27 241.36 206.68 o -11 7 1 36.93 114.49 177.68 o -9 7 1 98.36 235.69 287.89 o -7 7 1 1815.80 1638.97 193.00 o -5 7 1 3949.79 4144.22 238.05 o -3 7 1 4540.10 4793.45 203.95 o -1 7 1 90.64 291.31 319.27 o 1 7 1 710.80 783.04 187.90 o 3 7 1 1326.07 1218.67 112.81 o 5 7 1 495.66 475.85 143.54 o 7 7 1 731.64 563.91 179.12 o 9 7 1 2055.33 2047.31 158.37 o 11 7 1 569.52 681.96 124.97 o 13 7 1 1984.83 1826.43 197.83 o 15 7 1 89.82 172.67 198.74 o 17 7 1 131.89 175.19 178.23 o 19 7 1 26.43 235.77 255.64 o 21 7 1 128.93 273.09 208.44 o 23 7 1 217.48 316.98 203.28 o -22 8 1 718.88 1144.18 515.92 o -20 8 1 868.94 874.49 296.89 o -18 8 1 1423.38 1759.55 315.22 o -16 8 1 337.85 279.48 223.85 o -14 8 1 882.95 993.10 198.91 o -12 8 1 829.02 781.13 190.67 o -10 8 1 1471.18 1444.24 222.99 o -8 8 1 186.42 357.91 343.38 o -6 8 1 630.99 615.03 145.11 o -4 8 1 2883.80 3460.56 354.84 o -2 8 1 6008.30 6047.90 390.42 o 0 8 1 2187.69 1972.98 280.89 o 2 8 1 301.23 396.78 235.82 o 4 8 1 842.18 698.46 84.56 o 6 8 1 1258.75 1299.85 156.74 o 8 8 1 1014.90 763.30 138.04 o 10 8 1 357.85 267.32 163.30 o 12 8 1 6.31 131.68 463.99 o 14 8 1 1097.83 1079.29 202.00 o 16 8 1 4296.61 4560.36 393.57 o 18 8 1 1742.28 1994.31 319.96 o 20 8 1 76.12 138.07 482.91 o 22 8 1 206.45 283.78 340.25 o 24 8 1 817.68 553.66 364.24 o -21 9 1 67.25 26.34 1408.87 o -19 9 1 4.23 143.38 347.85 o -17 9 1 140.21 110.74 652.81 o -15 9 1 146.21 247.05 464.17 o -13 9 1 351.06 267.14 420.04 o -11 9 1 238.94 407.89 408.30 o -9 9 1 611.14 786.38 336.57 o -7 9 1 55.81 41.16 1938.83 o -5 9 1 134.63 200.79 244.17 o -3 9 1 131.51 248.67 252.36 o -1 9 1 9.64 163.57 468.97 o 1 9 1 328.23 458.21 307.45 o 3 9 1 15.59 194.56 411.10 o 5 9 1 357.48 371.55 263.46 o 7 9 1 1673.55 1769.74 303.95 o 9 9 1 1203.65 1376.07 284.09 o 11 9 1 362.80 295.52 287.28 o 13 9 1 2201.51 2052.27 394.69 o 15 9 1 555.71 298.93 176.52 o 17 9 1 2.17 150.10 399.57 o 19 9 1 1.49 5.66 7604.01 o -18 10 1 848.62 459.23 372.08 o -14 10 1 849.54 844.06 321.41 o -12 10 1 1345.37 1557.43 342.86 o -10 10 1 475.43 663.61 305.78 o -8 10 1 151.77 503.26 338.29 o -6 10 1 406.81 539.67 259.40 o -4 10 1 1599.42 1709.46 387.28 o -2 10 1 2888.10 3361.85 468.16 o 0 10 1 3647.86 4298.58 522.14 o 2 10 1 563.24 639.49 218.89 o 4 10 1 850.46 983.30 260.33 o 6 10 1 1772.13 2088.85 300.16 o 8 10 1 545.86 566.71 250.04 o 10 10 1 212.36 276.65 212.43 o 12 10 1 120.18 250.53 395.47 o 14 10 1 2213.44 2420.18 434.84 o 16 10 1 2443.90 3160.42 708.52 o 18 10 1 1067.16 1512.90 561.05 o -15 11 1 187.13 155.98 501.28 o -11 11 1 145.33 116.25 521.80 o -9 11 1 53.38 115.53 477.95 o -7 11 1 179.45 282.34 341.52 o -5 11 1 1757.90 1480.79 412.46 o -3 11 1 60.75 188.23 350.73 o -1 11 1 425.03 212.41 302.55 o 1 11 1 512.20 452.25 304.78 o 3 11 1 444.11 551.76 236.35 o 5 11 1 37.91 111.49 525.31 o 7 11 1 537.04 254.73 211.29 o 9 11 1 7.40 86.73 555.07 o 11 11 1 216.61 268.64 339.87 o 13 11 1 169.07 200.37 307.59 o 15 11 1 61.45 130.26 284.18 o -30 0 2 912.15 861.76 472.04 o -28 0 2 85.99 131.21 550.94 o -24 0 2 1349.78 1333.43 439.06 o -22 0 2 6699.45 7021.36 736.99 o -20 0 2 8754.10 8404.92 753.22 o -18 0 2 279.56 96.22 562.68 o -16 0 2 4518.28 4189.10 421.92 o -14 0 2 9765.67 9945.80 621.23 o -12 0 2 15271.33 13708.03 613.01 o -10 0 2 2141.95 1879.72 294.30 o -8 0 2 11783.10 10587.37 462.08 o -6 0 2 38650.09 42238.82 765.58 o 4 0 2 163019.94 147006.34 1285.42 o 6 0 2 46106.28 55776.26 899.30 o 8 0 2 2891.32 1908.54 263.09 o 10 0 2 30414.81 32992.71 917.20 o 12 0 2 2676.29 2971.80 250.00 o 14 0 2 56103.57 67155.60 1048.66 o 16 0 2 7487.14 7245.83 439.59 o 18 0 2 2829.89 3062.31 427.17 o 20 0 2 59.10 63.65 886.80 o 22 0 2 2045.22 1798.08 470.36 o 24 0 2 1380.85 1296.65 397.94 o 26 0 2 1649.53 1828.04 474.26 o 28 0 2 233.03 297.53 398.38 o -29 1 2 0.55 159.62 462.10 o -27 1 2 33.66 223.25 386.21 o -25 1 2 84.48 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