# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2007src0260 _shelx_title ' 2007src0260 in P4(1)2(1)2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 203.61 _exptl_crystal_F_000 1776.00 _reflns_d_resolution_high 0.7697 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 9.4197 _cell_length_b 9.4197 _cell_length_c 42.3480 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 0 14923.23 0.00 4.09 o 1 2 0 1444.28 1429.99 32.74 o 2 2 0 2950.71 2598.73 53.20 o 1 3 0 31.71 39.85 6.14 o 2 3 0 3600.88 3470.44 57.88 o 3 3 0 1188.48 1047.68 32.74 o 0 4 0 6070.26 5463.46 106.40 o 1 4 0 6245.85 5551.42 231.22 o 2 4 0 8921.24 8230.26 128.81 o 3 4 0 339.09 217.56 12.78 o 4 4 0 219.43 196.44 16.37 o 1 5 0 2453.74 2482.69 69.57 o 2 5 0 16409.23 16844.52 279.99 o 3 5 0 0.40 26.37 12.78 o 4 5 0 956.32 970.28 69.57 o 5 5 0 1971.83 2324.53 94.13 o 0 6 0 4188.10 3683.23 114.59 o 1 6 0 1742.31 1872.96 54.98 o 2 6 0 373.68 318.64 18.64 o 3 6 0 45.86 65.28 15.72 o 4 6 0 159.95 190.47 30.69 o 5 6 0 1366.67 1486.47 110.50 o 6 6 0 599.20 937.18 69.57 o 1 7 0 35.64 26.19 13.62 o 2 7 0 62.97 85.50 20.26 o 3 7 0 2236.43 2192.90 284.43 o 4 7 0 4.43 35.81 16.65 o 5 7 0 2069.73 2251.43 102.31 o 6 7 0 75.74 130.09 27.38 o 7 7 0 4827.85 4906.88 245.55 o 0 8 0 5965.19 6543.88 253.73 o 1 8 0 376.40 405.54 33.18 o 2 8 0 65.10 55.64 59.34 o 3 8 0 6186.99 6175.72 421.53 o 4 8 0 2656.75 2672.38 263.97 o 5 8 0 6.10 41.51 29.47 o 6 8 0 2071.01 1963.94 218.95 o 7 8 0 237.97 272.52 47.06 o 8 8 0 1548.21 1616.53 110.50 o 1 9 0 0.89 18.71 27.88 o 2 9 0 3216.62 3290.04 113.99 o 3 9 0 43.85 48.58 30.98 o 4 9 0 787.90 834.39 100.27 o 5 9 0 179.71 93.84 55.25 o 6 9 0 9.87 -1.32 37.80 o 7 9 0 0.79 16.37 57.29 o 8 9 0 15.04 -106.92 110.50 o 0 10 0 9.45 77.76 65.48 o 1 10 0 446.09 425.12 47.16 o 2 10 0 355.38 231.68 43.41 o 3 10 0 2472.79 2692.36 111.16 o 4 10 0 158.17 72.57 43.12 o 5 10 0 159.41 207.94 56.37 o 6 10 0 47.38 101.65 44.78 o 7 10 0 0.11 87.16 53.48 o 1 11 0 114.91 108.73 75.71 o 2 11 0 58.65 66.74 45.02 o 3 11 0 367.06 289.56 110.50 o 4 11 0 48.85 79.45 58.85 o 5 11 0 0.06 18.23 51.92 o 0 12 0 1709.16 2013.50 180.07 o 1 12 0 6.23 88.31 79.80 o 2 12 0 242.39 292.39 90.30 o 1 1 1 20.25 0.00 2.89 o -1 2 1 2373.87 2220.61 45.02 o 0 2 1 2828.01 2694.08 41.89 o 1 2 1 2302.53 2141.93 40.92 o 2 2 1 548.32 657.16 14.47 o -2 3 1 4239.97 3768.23 60.56 o -1 3 1 4106.70 3682.42 151.42 o 0 3 1 26413.91 24001.88 413.34 o 1 3 1 4077.08 3715.91 87.99 o 2 3 1 4180.37 3658.68 60.77 o 3 3 1 553.03 566.65 47.06 o -3 4 1 3127.16 2959.14 59.95 o -2 4 1 1131.17 1383.31 31.83 o -1 4 1 10236.75 10073.19 173.06 o 0 4 1 429.35 603.41 18.42 o 1 4 1 10167.18 10233.92 176.01 o 2 4 1 1113.20 1394.53 34.37 o 3 4 1 3057.19 2850.49 66.56 o 4 4 1 3248.13 3470.94 70.85 o -4 5 1 1807.21 1764.85 106.40 o -3 5 1 2391.11 2154.31 102.31 o -2 5 1 2144.59 2290.21 60.97 o -1 5 1 5523.96 5749.68 127.23 o 0 5 1 2879.14 3157.83 63.66 o 1 5 1 5633.53 5599.35 131.61 o 2 5 1 2113.34 2122.79 50.09 o 3 5 1 2380.33 2204.19 67.38 o 4 5 1 1763.33 1887.38 218.95 o 5 5 1 7920.54 8028.37 170.66 o -5 6 1 182.64 180.31 38.88 o -4 6 1 369.77 474.38 25.22 o -3 6 1 381.11 364.97 23.15 o -2 6 1 5028.30 5012.57 105.59 o -1 6 1 232.64 205.58 36.83 o 0 6 1 635.03 680.82 26.48 o 1 6 1 242.17 244.28 18.64 o 2 6 1 4927.61 4630.58 107.11 o 3 6 1 374.93 453.34 26.04 o 4 6 1 364.40 377.95 73.66 o 5 6 1 165.50 179.25 28.65 o 6 6 1 5331.18 5424.19 204.62 o -6 7 1 7.46 4.57 24.47 o -5 7 1 453.44 506.76 31.44 o -4 7 1 3677.19 3832.90 159.61 o -3 7 1 2316.11 2704.85 84.45 o -2 7 1 20.36 17.05 16.65 o -1 7 1 2491.43 2499.93 110.50 o 0 7 1 874.40 1066.83 71.62 o 1 7 1 2520.50 2466.57 108.45 o 2 7 1 23.83 29.59 49.11 o 3 7 1 2317.04 2636.34 128.91 o 4 7 1 3678.89 3742.28 210.76 o 5 7 1 453.60 474.87 94.13 o 6 7 1 8.82 19.92 22.51 o 7 7 1 0.15 30.16 55.25 o -7 8 1 2599.54 2740.99 109.85 o -6 8 1 1199.65 1186.48 76.43 o -5 8 1 1799.59 1994.24 82.56 o -4 8 1 436.69 414.96 36.09 o -3 8 1 834.30 819.33 51.16 o -2 8 1 2231.65 2421.37 83.25 o -1 8 1 3200.81 3530.10 149.38 o 0 8 1 3614.94 3723.98 171.88 o 1 8 1 3224.11 3451.95 362.18 o 2 8 1 2165.72 2204.89 96.17 o 3 8 1 845.97 841.78 67.53 o 4 8 1 444.40 457.88 34.37 o 5 8 1 1787.98 1877.93 243.50 o 6 8 1 1207.91 1127.13 70.85 o 7 8 1 2577.82 2681.57 112.10 o 8 8 1 116.14 96.86 34.37 o -8 9 1 843.16 720.77 75.71 o -7 9 1 104.46 62.66 40.12 o -6 9 1 1341.68 1471.20 106.95 o -5 9 1 744.16 842.44 188.25 o -4 9 1 512.64 499.05 110.50 o -3 9 1 881.20 924.93 73.66 o -2 9 1 79.94 101.32 69.57 o -1 9 1 1196.22 1371.54 59.27 o 0 9 1 917.00 1134.89 56.37 o 1 9 1 1193.34 1338.53 77.76 o 2 9 1 81.10 70.29 24.47 o 3 9 1 902.70 941.43 52.09 o 4 9 1 514.14 412.10 49.11 o 5 9 1 747.31 718.70 96.17 o 6 9 1 1351.34 1289.67 89.15 o 7 9 1 104.72 97.43 71.62 o 8 9 1 844.24 760.74 108.45 o -7 10 1 202.17 257.28 145.28 o -6 10 1 541.90 573.91 80.47 o -5 10 1 61.30 23.61 36.30 o -4 10 1 973.12 1012.50 83.58 o -3 10 1 836.89 891.54 92.08 o -2 10 1 163.28 163.70 122.77 o -1 10 1 225.35 274.26 44.61 o 0 10 1 1547.64 1668.21 124.82 o 1 10 1 221.36 150.26 37.29 o 2 10 1 161.92 125.96 38.35 o 3 10 1 834.52 773.48 63.47 o 4 10 1 981.28 1100.78 173.93 o 5 10 1 58.86 33.96 53.48 o 6 10 1 551.85 698.34 135.05 o 7 10 1 197.82 215.85 96.17 o -5 11 1 36.57 -22.12 46.78 o -4 11 1 108.20 -0.24 45.24 o -3 11 1 253.48 224.97 54.35 o -2 11 1 61.76 72.39 41.89 o -1 11 1 563.97 518.83 63.47 o 0 11 1 621.45 776.38 72.17 o 1 11 1 567.79 471.55 77.76 o 2 11 1 66.00 -33.21 50.09 o 3 11 1 247.86 223.19 58.85 o 4 11 1 107.83 97.02 45.24 o 5 11 1 34.28 77.54 69.57 o -2 12 1 528.37 331.72 100.27 o -1 12 1 165.04 100.78 45.23 o 0 12 1 52.04 123.00 53.48 o 1 12 1 162.05 365.87 68.78 o 2 12 1 519.50 289.14 99.55 o 1 1 2 6625.36 10.91 4.09 o -1 2 2 256.34 260.33 40.92 o 0 2 2 1910.70 2042.35 28.94 o 1 2 2 225.17 245.82 8.68 o 2 2 2 20128.97 17281.19 183.60 o -2 3 2 8657.50 7767.86 108.26 o -1 3 2 6296.90 5735.90 86.26 o 0 3 2 22446.93 20374.27 224.15 o 1 3 2 6324.00 5998.65 88.46 o 2 3 2 8717.35 8043.59 282.38 o 3 3 2 5553.51 5913.64 104.18 o -3 4 2 103.13 125.12 11.58 o -2 4 2 2354.84 2232.86 98.22 o -1 4 2 4160.69 4536.65 243.50 o 0 4 2 1692.64 1915.56 79.80 o 1 4 2 4142.70 4659.25 171.88 o 2 4 2 2310.65 2227.14 147.33 o 3 4 2 108.21 176.08 45.02 o 4 4 2 716.26 704.56 24.47 o -4 5 2 402.22 488.81 55.25 o -3 5 2 444.11 340.95 28.65 o -2 5 2 818.16 781.55 38.88 o -1 5 2 1791.87 2050.82 50.58 o 0 5 2 8456.60 7706.75 142.70 o 1 5 2 1765.97 2112.50 135.05 o 2 5 2 817.38 750.93 24.55 o 3 5 2 430.34 333.46 57.29 o 4 5 2 397.56 441.79 38.88 o 5 5 2 5007.15 5646.42 119.44 o -5 6 2 3269.79 3249.92 218.95 o -4 6 2 2947.04 3032.89 175.98 o -3 6 2 1674.71 1740.86 48.94 o -2 6 2 1477.84 1406.84 46.30 o -1 6 2 4539.28 4652.42 278.29 o 0 6 2 701.84 794.40 30.69 o 1 6 2 4525.14 4719.23 155.51 o 2 6 2 1486.52 1600.95 50.58 o 3 6 2 1655.76 1813.43 67.53 o 4 6 2 2990.15 3162.35 106.19 o 5 6 2 3337.11 3656.22 274.20 o 6 6 2 706.19 787.15 46.03 o -6 7 2 157.11 182.47 73.66 o -5 7 2 91.66 82.11 22.61 o -4 7 2 2001.82 2316.51 83.77 o -3 7 2 816.80 805.90 71.62 o -2 7 2 1536.48 1576.05 77.76 o -1 7 2 168.06 194.37 40.92 o 0 7 2 19763.03 19785.54 466.79 o 1 7 2 175.68 171.99 36.83 o 2 7 2 1474.73 1455.80 184.16 o 3 7 2 812.01 694.24 51.16 o 4 7 2 1995.38 2000.39 58.01 o 5 7 2 95.29 97.74 23.47 o 6 7 2 158.42 149.55 25.57 o 7 7 2 430.32 390.93 40.20 o -7 8 2 148.38 127.89 40.92 o -6 8 2 169.68 166.33 36.09 o -5 8 2 1058.94 1122.00 53.01 o -4 8 2 201.55 282.70 40.92 o -3 8 2 626.04 592.12 57.29 o -2 8 2 438.29 523.97 43.41 o -1 8 2 541.64 631.33 36.30 o 0 8 2 130.70 233.86 53.20 o 1 8 2 528.65 653.57 41.29 o 2 8 2 419.71 416.93 61.39 o 3 8 2 631.04 607.21 112.54 o 4 8 2 195.44 256.81 40.92 o 5 8 2 1067.07 941.34 49.19 o 6 8 2 180.67 174.26 46.13 o 7 8 2 145.09 104.63 33.18 o 8 8 2 333.72 308.99 65.81 o -8 9 2 414.41 380.01 55.95 o -7 9 2 133.37 165.32 77.76 o -6 9 2 445.58 354.21 102.31 o -5 9 2 891.30 858.97 92.08 o -4 9 2 1857.57 1739.68 200.53 o -3 9 2 824.97 885.38 51.85 o -2 9 2 2136.45 1993.52 79.80 o -1 9 2 44.26 14.32 31.83 o 0 9 2 287.96 221.81 31.44 o 1 9 2 40.45 46.77 29.47 o 2 9 2 2139.14 2258.51 94.02 o 3 9 2 822.68 806.70 59.27 o 4 9 2 1847.16 1656.65 157.56 o 5 9 2 866.96 802.60 92.08 o 6 9 2 444.64 503.69 124.82 o 7 9 2 132.94 160.62 47.67 o 8 9 2 414.25 354.51 59.55 o -7 10 2 81.40 52.09 47.16 o -6 10 2 68.08 73.31 50.58 o -5 10 2 661.95 744.87 71.65 o -4 10 2 397.96 330.52 67.96 o -3 10 2 18.73 -4.09 28.94 o -2 10 2 432.10 367.96 73.66 o -1 10 2 934.39 1264.95 85.04 o 0 10 2 17.36 39.67 37.29 o 1 10 2 943.28 1039.57 192.35 o 2 10 2 423.32 387.57 48.94 o 3 10 2 17.96 -32.11 37.29 o 4 10 2 390.06 410.66 45.24 o 5 10 2 657.53 679.46 74.70 o 6 10 2 65.30 82.22 47.16 o 7 10 2 82.51 58.18 57.78 o -5 11 2 21.01 72.97 64.34 o -4 11 2 60.00 105.69 63.59 o -3 11 2 179.84 154.79 48.18 o -2 11 2 317.88 310.43 52.09 o -1 11 2 3.44 -39.76 39.29 o 0 11 2 774.79 891.67 83.32 o 1 11 2 3.09 -7.32 46.13 o 2 11 2 319.90 180.07 85.94 o 3 11 2 174.20 158.75 52.96 o 4 11 2 60.07 139.89 98.22 o 5 11 2 22.49 67.23 53.20 o -2 12 2 487.92 475.67 72.43 o -1 12 2 600.79 589.52 90.03 o 0 12 2 365.30 463.90 118.68 o 1 12 2 601.67 593.39 74.23 o 2 12 2 489.02 343.68 62.91 o 1 1 3 41457.66 -18.78 63.43 o -1 2 3 30071.83 27797.88 296.61 o 0 2 3 8517.83 8172.68 94.97 o 1 2 3 30184.66 28905.57 945.36 o 2 2 3 157.91 170.29 20.46 o -2 3 3 4994.20 4854.03 75.24 o -1 3 3 3185.57 2951.79 157.56 o 0 3 3 4061.62 4171.38 71.62 o 1 3 3 3328.06 3346.81 133.01 o 2 3 3 5010.44 4851.82 110.50 o 3 3 3 341.63 313.53 12.78 o -3 4 3 998.22 1109.36 34.79 o -2 4 3 1339.48 1229.38 104.36 o -1 4 3 1126.26 1387.33 38.99 o 0 4 3 14594.38 14713.07 227.24 o 1 4 3 1199.06 1488.46 34.37 o 2 4 3 1344.42 1256.60 184.16 o 3 4 3 1029.98 1046.41 29.47 o 4 4 3 0.78 20.46 14.32 o -4 5 3 994.92 1021.02 87.99 o -3 5 3 339.57 319.53 16.65 o -2 5 3 2801.03 2781.85 87.99 o -1 5 3 2757.80 2571.63 96.17 o 0 5 3 339.02 381.25 30.69 o 1 5 3 2786.32 2781.14 72.17 o 2 5 3 2790.55 2919.51 56.77 o 3 5 3 307.04 297.09 15.72 o 4 5 3 1006.08 1037.77 31.83 o 5 5 3 1039.53 1027.85 69.57 o -5 6 3 3618.19 3802.15 95.36 o -4 6 3 1969.16 1942.52 167.79 o -3 6 3 936.16 1044.36 155.51 o -2 6 3 985.00 1054.17 40.20 o -1 6 3 1159.43 1067.13 57.29 o 0 6 3 76.50 39.56 10.23 o 1 6 3 1146.68 1076.71 37.62 o 2 6 3 1016.96 1000.71 87.99 o 3 6 3 952.23 994.78 31.44 o 4 6 3 1952.79 1897.90 53.48 o 5 6 3 3605.50 3522.79 89.26 o 6 6 3 68.07 42.68 19.64 o -6 7 3 836.54 897.69 52.08 o -5 7 3 2042.57 2258.66 76.32 o -4 7 3 591.11 561.02 31.44 o -3 7 3 3448.50 3704.59 92.06 o -2 7 3 39.53 40.18 15.72 o -1 7 3 3139.75 3171.43 110.50 o 0 7 3 2028.71 2283.02 349.91 o 1 7 3 3132.67 3369.82 180.07 o 2 7 3 43.23 51.16 17.36 o 3 7 3 3430.23 3698.14 126.87 o 4 7 3 608.37 525.06 71.62 o 5 7 3 2067.58 2227.87 81.00 o 6 7 3 814.87 827.49 49.11 o 7 7 3 8.77 27.28 30.28 o -7 8 3 799.31 817.60 68.73 o -6 8 3 207.43 206.08 41.46 o -5 8 3 1999.53 2060.01 71.62 o -4 8 3 2106.77 2158.41 87.99 o -3 8 3 853.22 901.37 75.71 o -2 8 3 578.33 611.94 45.02 o -1 8 3 249.98 273.74 42.97 o 0 8 3 5177.87 5395.14 266.01 o 1 8 3 261.11 310.81 49.11 o 2 8 3 595.19 557.73 69.57 o 3 8 3 856.46 817.49 38.99 o 4 8 3 2151.46 2289.49 77.49 o 5 8 3 1996.19 1995.12 81.85 o 6 8 3 202.08 185.85 69.57 o 7 8 3 834.27 829.56 102.31 o 8 8 3 416.48 434.80 66.56 o -8 9 3 564.66 447.51 58.87 o -7 9 3 308.74 259.03 57.29 o -6 9 3 1881.26 2202.48 104.17 o -5 9 3 63.73 44.34 33.30 o -4 9 3 613.02 553.59 57.66 o -3 9 3 521.75 480.06 42.26 o -2 9 3 51.69 71.73 26.48 o -1 9 3 1281.33 1355.97 62.59 o 0 9 3 486.53 413.07 94.13 o 1 9 3 1256.86 1521.29 70.50 o 2 9 3 54.38 5.85 69.57 o 3 9 3 540.99 578.66 41.89 o 4 9 3 614.63 518.50 47.06 o 5 9 3 69.38 50.36 40.92 o 6 9 3 1862.76 2033.72 116.64 o 7 9 3 316.11 327.27 59.78 o 8 9 3 560.46 508.01 75.71 o -7 10 3 414.84 398.00 79.54 o -6 10 3 242.95 188.19 59.34 o -5 10 3 458.05 392.82 106.40 o -4 10 3 653.72 674.17 77.49 o -3 10 3 352.73 369.24 47.06 o -2 10 3 84.30 188.49 48.18 o -1 10 3 695.12 562.02 98.22 o 0 10 3 320.75 329.49 83.90 o 1 10 3 700.80 577.47 94.13 o 2 10 3 86.41 107.66 45.02 o 3 10 3 362.83 339.50 41.89 o 4 10 3 670.50 660.89 64.88 o 5 10 3 462.46 513.65 61.97 o 6 10 3 241.62 167.79 55.25 o 7 10 3 426.02 424.08 83.65 o -5 11 3 235.11 192.02 52.96 o -4 11 3 46.02 79.98 50.58 o -3 11 3 212.68 216.29 51.13 o -2 11 3 179.61 188.01 53.20 o -1 11 3 971.33 1180.52 153.47 o 0 11 3 292.13 294.66 61.39 o 1 11 3 975.66 1153.93 114.59 o 2 11 3 182.30 251.24 59.84 o 3 11 3 210.67 223.31 54.91 o 4 11 3 48.37 -14.39 69.57 o 5 11 3 237.25 157.33 108.45 o -2 12 3 60.49 172.19 74.70 o -1 12 3 198.90 277.17 83.90 o 0 12 3 63.10 58.83 180.07 o 1 12 3 204.69 206.32 55.15 o 2 12 3 57.99 -18.42 73.66 o 1 1 4 2497.15 2158.95 36.09 o -1 2 4 230.14 243.93 10.23 o 0 2 4 7605.51 6742.23 86.67 o 1 2 4 239.12 243.93 10.23 o 2 2 4 946.98 857.25 38.88 o -2 3 4 9662.72 8978.91 134.54 o -1 3 4 1925.95 2280.44 47.16 o 0 3 4 27394.33 27389.69 374.54 o 1 3 4 1921.17 2183.22 124.82 o 2 3 4 9587.01 9134.34 380.60 o 3 3 4 2472.78 2314.78 43.12 o -3 4 4 541.58 524.81 40.92 o -2 4 4 2102.36 2070.93 130.96 o -1 4 4 4046.81 3461.11 186.21 o 0 4 4 5096.29 5095.14 92.47 o 1 4 4 4115.60 3636.15 63.47 o 2 4 4 2110.95 2091.02 59.34 o 3 4 4 523.45 520.12 16.65 o 4 4 4 4967.76 5092.61 208.72 o -4 5 4 1826.07 1956.09 53.01 o -3 5 4 1687.06 1771.36 239.41 o -2 5 4 612.33 567.17 23.15 o -1 5 4 1278.92 1645.21 45.02 o 0 5 4 39.12 33.25 5.79 o 1 5 4 1287.31 1607.14 40.20 o 2 5 4 623.75 595.70 36.83 o 3 5 4 1725.32 1871.96 110.50 o 4 5 4 1853.70 1985.10 67.53 o 5 5 4 1097.01 992.42 77.76 o -5 6 4 159.87 172.83 19.64 o -4 6 4 1049.06 1218.58 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