# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2007src0902r _shelx_title ' 2007src0902r in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 440.82 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.8400 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.3730 _cell_length_b 13.2476 _cell_length_c 30.3240 _cell_angle_alpha 90.000 _cell_angle_beta 93.123 _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 99017.61 102896.38 2143.61 o 3 0 0 2.51 53.95 27.54 o 4 0 0 4264.10 4124.36 139.12 o 5 0 0 1.96 -11.99 47.40 o 6 0 0 7.57 48.54 90.30 o 7 0 0 106.95 108.94 65.75 o 8 0 0 441.46 465.72 544.09 o 1 1 0 3430.56 1558.43 178.76 o 2 1 0 16467.86 16522.16 274.49 o 3 1 0 1040.30 993.08 35.01 o 4 1 0 71.11 142.75 31.88 o 5 1 0 4285.18 4301.16 145.50 o 6 1 0 1062.65 1387.43 87.54 o 7 1 0 3404.55 3107.45 194.51 o 8 1 0 530.59 302.51 110.00 o 0 2 0 295.92 380.35 30.41 o 1 2 0 12141.69 12254.47 251.05 o 2 2 0 975.01 1055.42 32.53 o 3 2 0 29.33 33.96 17.70 o 4 2 0 1393.41 1414.08 60.73 o 5 2 0 82.20 81.05 47.59 o 6 2 0 4.42 59.73 40.49 o 7 2 0 768.73 647.23 190.90 o 8 2 0 95.43 168.15 117.02 o 1 3 0 4577.76 4803.39 96.01 o 2 3 0 472.11 600.75 27.45 o 3 3 0 950.37 1010.88 52.39 o 4 3 0 15597.10 15835.10 343.48 o 5 3 0 1296.87 1494.33 61.17 o 6 3 0 2514.96 1544.47 429.51 o 7 3 0 378.73 434.37 109.20 o 8 3 0 1842.65 1883.04 264.50 o 0 4 0 714.83 764.44 57.82 o 1 4 0 13909.96 14021.16 263.54 o 2 4 0 34.87 58.50 24.37 o 3 4 0 5023.30 5197.07 124.20 o 4 4 0 5759.90 5802.89 150.83 o 5 4 0 1420.92 1541.04 75.36 o 6 4 0 59.67 24.35 46.52 o 7 4 0 77.06 499.32 146.40 o 8 4 0 281.69 245.69 213.69 o 1 5 0 65.51 56.60 29.45 o 2 5 0 77.19 148.43 26.21 o 3 5 0 15148.89 15949.26 343.72 o 4 5 0 1359.04 1527.83 75.09 o 5 5 0 969.02 1056.05 66.04 o 6 5 0 443.20 509.48 85.55 o 7 5 0 342.60 536.35 306.99 o 8 5 0 12.91 210.86 294.49 o 0 6 0 16.11 87.84 39.89 o 1 6 0 27169.50 27522.49 550.95 o 2 6 0 2888.87 3003.72 88.49 o 3 6 0 12853.80 12709.76 336.67 o 4 6 0 1177.10 1136.44 84.55 o 5 6 0 8.36 151.91 113.62 o 6 6 0 1.60 316.13 135.90 o 7 6 0 51.91 174.65 78.41 o 8 6 0 765.13 880.30 195.69 o 1 7 0 29.17 42.87 52.43 o 2 7 0 317.34 357.98 39.08 o 3 7 0 5.49 174.18 58.78 o 4 7 0 4134.20 3492.36 307.50 o 5 7 0 49.74 128.63 95.51 o 6 7 0 1990.95 2270.72 684.70 o 7 7 0 66.91 33.07 92.56 o 0 8 0 9009.61 8963.75 319.62 o 1 8 0 4300.25 4280.98 136.65 o 2 8 0 3430.02 3742.04 140.33 o 3 8 0 1175.10 1236.97 92.58 o 4 8 0 585.99 744.48 109.21 o 5 8 0 205.11 132.37 62.62 o 6 8 0 169.00 195.63 278.08 o 7 8 0 1165.30 1285.29 233.56 o 1 9 0 284.78 307.01 51.64 o 2 9 0 108.96 178.80 60.44 o 3 9 0 717.05 775.14 64.56 o 4 9 0 89.13 156.38 91.49 o 5 9 0 314.07 454.02 125.86 o 6 9 0 39.99 223.65 141.20 o 0 10 0 1805.15 1782.79 123.10 o 1 10 0 78.38 120.26 43.26 o 2 10 0 3993.50 3966.46 135.45 o 3 10 0 0.02 59.40 44.38 o 4 10 0 3090.96 3608.60 225.37 o 5 10 0 19.66 91.49 95.30 o 6 10 0 294.51 441.79 339.73 o 1 11 0 88.66 445.87 94.50 o 2 11 0 266.50 140.58 60.47 o 3 11 0 1148.54 1277.16 198.64 o 4 11 0 22.31 11.09 159.47 o 5 11 0 159.35 95.87 299.28 o 6 11 0 29.00 174.44 150.84 o 0 12 0 313.39 377.88 87.28 o 1 12 0 708.66 557.91 52.50 o 2 12 0 79.52 165.67 68.63 o 3 12 0 224.76 242.01 82.26 o 4 12 0 70.45 397.03 357.16 o 5 12 0 1071.99 811.98 266.48 o 1 13 0 13.01 24.04 90.94 o 2 13 0 1343.98 1496.92 204.11 o 3 13 0 8.29 -15.31 290.74 o 4 13 0 644.67 875.57 415.40 o 0 14 0 3401.51 3720.41 365.28 o 1 14 0 707.90 778.12 134.56 o 2 14 0 1460.83 1435.99 307.40 o 3 14 0 123.05 282.23 241.62 o 4 14 0 146.75 7.14 349.65 o 1 15 0 80.91 116.61 120.20 o 2 15 0 29.45 598.64 346.17 o -8 1 1 356.79 281.00 257.91 o -7 1 1 912.54 817.38 124.47 o -6 1 1 1209.06 1372.47 72.18 o -5 1 1 3363.82 3366.22 140.37 o -4 1 1 3567.94 3420.21 127.93 o -3 1 1 3508.94 3363.10 77.78 o -2 1 1 2076.78 2055.53 44.19 o -1 1 1 33631.14 12957.55 1102.55 o 1 1 1 18771.65 17918.86 386.49 o 2 1 1 250.14 289.12 20.75 o 3 1 1 2418.68 2382.58 62.90 o 4 1 1 537.62 476.13 43.65 o 5 1 1 864.96 749.76 63.28 o 6 1 1 2.40 31.71 39.62 o 7 1 1 57.39 -44.52 128.70 o 8 1 1 1508.60 1296.18 207.80 o -8 2 1 3783.52 4166.51 341.40 o -7 2 1 350.90 525.46 93.00 o -6 2 1 3572.54 2022.16 646.35 o -5 2 1 409.43 349.22 25.95 o -4 2 1 830.95 812.93 50.88 o -3 2 1 345.29 417.30 23.63 o -2 2 1 7692.46 7957.12 143.17 o -1 2 1 56.33 122.45 16.71 o 0 2 1 233.08 370.71 22.33 o 1 2 1 175.12 175.81 16.03 o 2 2 1 3614.09 3850.50 75.34 o 3 2 1 29.59 26.77 22.40 o 4 2 1 14872.25 14567.18 332.30 o 5 2 1 0.88 -28.34 33.85 o 6 2 1 5737.63 6149.35 249.50 o 7 2 1 121.15 32.77 108.17 o 8 2 1 2164.87 2437.47 235.25 o -8 3 1 543.05 627.37 362.04 o -7 3 1 2288.11 2378.10 238.34 o -6 3 1 1075.56 1027.15 128.10 o -5 3 1 781.64 768.44 51.12 o -4 3 1 4190.62 4517.73 110.95 o -3 3 1 1085.98 1000.56 44.30 o -2 3 1 74.62 103.75 16.44 o -1 3 1 6290.76 6091.07 138.30 o 0 3 1 7347.55 7242.13 147.51 o 1 3 1 38.87 73.25 19.87 o 2 3 1 120.94 157.47 19.94 o 3 3 1 2759.21 3014.47 76.02 o 4 3 1 1858.89 1945.98 61.69 o 5 3 1 20.23 16.23 44.89 o 6 3 1 457.46 587.20 61.41 o 7 3 1 58.13 47.53 116.01 o 8 3 1 16.10 -38.23 89.12 o -8 4 1 30.04 0.84 235.19 o -7 4 1 6244.53 6821.07 500.17 o -6 4 1 3.68 -10.36 40.46 o -5 4 1 1253.17 1247.19 53.59 o -4 4 1 1510.54 1467.96 86.67 o -3 4 1 10.32 74.14 20.50 o -2 4 1 88.35 117.16 20.86 o -1 4 1 480.81 607.16 34.34 o 0 4 1 17.82 77.83 23.83 o 1 4 1 29070.92 29744.01 518.14 o 2 4 1 317.70 305.15 28.36 o 3 4 1 6937.47 6970.89 154.86 o 4 4 1 1781.01 1779.72 62.23 o 5 4 1 19455.45 20021.44 519.76 o 6 4 1 48.44 131.34 45.45 o 7 4 1 6163.20 7737.38 919.96 o 8 4 1 89.17 192.44 118.35 o -8 5 1 774.50 816.73 177.90 o -7 5 1 58.18 54.15 102.85 o -6 5 1 948.77 691.63 95.96 o -5 5 1 6.43 -13.08 42.26 o -4 5 1 24711.56 25606.34 638.92 o -3 5 1 68.15 233.69 64.27 o -2 5 1 15717.30 15711.50 395.74 o -1 5 1 55.06 15.22 24.74 o 0 5 1 23740.23 23334.32 415.49 o 1 5 1 83.00 115.69 24.23 o 2 5 1 1539.90 1397.48 51.77 o 3 5 1 253.84 426.45 36.79 o 4 5 1 96.83 113.11 28.79 o 5 5 1 1353.33 1375.57 92.34 o 6 5 1 246.67 194.14 52.72 o 7 5 1 1148.09 769.30 327.28 o 8 5 1 161.48 292.98 362.48 o -8 6 1 1005.61 688.08 199.57 o -7 6 1 49.17 140.03 384.23 o -6 6 1 19.22 55.63 65.22 o -5 6 1 34.08 84.59 64.67 o -4 6 1 35.07 0.31 51.98 o -3 6 1 0.62 194.57 75.11 o -2 6 1 168.57 158.15 30.44 o -1 6 1 1016.45 1159.03 65.47 o 0 6 1 8.72 88.11 34.76 o 1 6 1 16294.63 17201.02 342.67 o 2 6 1 33.75 118.13 30.97 o 3 6 1 17904.64 19210.60 435.76 o 4 6 1 3158.19 3375.65 126.81 o 5 6 1 301.08 249.14 116.33 o 6 6 1 969.12 843.57 103.24 o 7 6 1 801.60 727.48 117.53 o 8 6 1 147.07 243.05 342.88 o -7 7 1 323.85 207.38 139.79 o -6 7 1 0.31 58.36 61.85 o -5 7 1 1025.62 1514.48 160.48 o -4 7 1 298.63 299.17 59.12 o -3 7 1 4759.24 4840.43 193.14 o -2 7 1 101.48 280.47 86.71 o -1 7 1 363.31 239.99 50.31 o 0 7 1 45.92 119.51 46.24 o 1 7 1 4745.65 4927.59 135.23 o 2 7 1 287.17 357.59 40.57 o 3 7 1 500.74 579.61 36.57 o 4 7 1 99.07 191.62 57.72 o 5 7 1 1193.09 1214.14 176.39 o 6 7 1 207.96 217.03 142.56 o 7 7 1 593.85 768.81 196.98 o -7 8 1 459.13 311.41 182.52 o -6 8 1 86.32 28.62 99.94 o -5 8 1 711.22 500.49 106.33 o -4 8 1 1673.33 1304.16 214.75 o -3 8 1 7.90 75.42 43.44 o -2 8 1 1386.20 1677.60 77.28 o -1 8 1 17.78 166.33 44.45 o 0 8 1 4050.22 3898.52 130.71 o 1 8 1 3455.85 3849.97 133.98 o 2 8 1 9008.81 8880.07 237.54 o 3 8 1 3345.20 3330.23 147.50 o 4 8 1 35.36 51.21 55.71 o 5 8 1 443.64 197.10 288.70 o 6 8 1 453.56 352.79 130.59 o 7 8 1 265.70 682.91 163.86 o -7 9 1 4.15 131.34 140.39 o -6 9 1 176.96 157.71 195.11 o -5 9 1 0.78 79.63 64.52 o -4 9 1 726.55 852.18 151.98 o -3 9 1 211.65 356.23 47.44 o -2 9 1 4538.38 4491.91 143.51 o -1 9 1 38.52 86.04 67.34 o 0 9 1 4716.51 4830.09 148.81 o 1 9 1 28.07 85.89 48.71 o 2 9 1 182.26 266.76 51.45 o 3 9 1 230.77 303.09 44.49 o 4 9 1 1776.83 1642.07 139.24 o 5 9 1 62.82 101.04 96.56 o 6 9 1 347.91 334.58 177.04 o 7 9 1 703.04 1167.73 256.90 o -6 10 1 911.54 964.53 332.70 o -5 10 1 100.62 194.56 87.42 o -4 10 1 0.67 114.00 78.23 o -3 10 1 1764.69 1708.41 107.93 o -2 10 1 83.13 201.78 42.77 o -1 10 1 86.60 56.70 44.92 o 0 10 1 1.23 65.73 44.47 o 1 10 1 1185.90 1278.10 81.43 o 2 10 1 548.55 633.14 56.27 o 3 10 1 100.82 92.44 79.60 o 4 10 1 1825.00 1551.69 170.71 o 5 10 1 2084.55 2174.94 311.16 o 6 10 1 729.85 753.47 184.38 o -6 11 1 35.43 410.26 228.77 o -5 11 1 387.10 250.82 249.76 o -4 11 1 11.63 -53.06 126.55 o -3 11 1 5819.85 5817.17 571.97 o -2 11 1 35.19 37.07 48.78 o -1 11 1 8563.46 7941.23 370.59 o 0 11 1 7.20 9.82 39.55 o 1 11 1 2159.14 2418.68 169.75 o 2 11 1 156.37 157.71 48.34 o 3 11 1 18.75 139.89 117.09 o 4 11 1 155.96 45.60 113.26 o 5 11 1 121.27 279.30 283.92 o 6 11 1 732.92 788.62 312.61 o -5 12 1 27.81 175.12 263.07 o -4 12 1 164.01 98.94 303.46 o -3 12 1 57.23 15.31 76.44 o -2 12 1 1166.26 1162.71 124.03 o -1 12 1 0.13 9.29 65.81 o 0 12 1 63.53 46.36 69.39 o 1 12 1 384.86 258.85 64.05 o 2 12 1 452.72 418.96 66.11 o 3 12 1 341.43 601.63 111.91 o 4 12 1 3178.83 4001.53 497.12 o 5 12 1 38.95 408.74 326.84 o -4 13 1 536.19 574.05 314.65 o -3 13 1 537.14 962.73 298.90 o -2 13 1 1629.58 1950.93 405.22 o -1 13 1 564.59 617.95 69.58 o 0 13 1 2767.42 3516.10 192.16 o 1 13 1 319.39 485.27 59.26 o 2 13 1 2.56 -11.39 65.35 o 3 13 1 3079.67 3446.31 349.30 o 4 13 1 3.42 -37.34 140.88 o -4 14 1 14.63 -60.21 296.44 o -3 14 1 540.03 517.98 198.12 o -2 14 1 133.11 417.07 113.80 o -1 14 1 350.00 340.26 186.38 o 0 14 1 269.06 359.41 66.51 o 1 14 1 5504.10 6282.54 347.72 o 2 14 1 26.10 68.47 220.06 o 3 14 1 2845.54 2839.48 264.22 o 4 14 1 157.16 36.14 346.96 o -2 15 1 488.16 132.76 284.93 o -1 15 1 270.32 621.69 316.89 o 0 15 1 850.23 709.89 140.77 o 1 15 1 19.95 39.96 83.26 o 2 15 1 1293.72 1684.51 482.12 o -8 0 2 2652.01 2824.94 447.95 o -7 0 2 454.32 373.10 156.94 o -6 0 2 379.41 570.97 121.02 o -5 0 2 21.93 4.54 44.37 o -4 0 2 30987.82 28808.69 720.95 o -3 0 2 209.13 154.51 24.59 o -2 0 2 5515.87 5551.04 131.20 o -1 0 2 198.96 298.14 35.21 o 1 0 2 1472.93 1578.14 58.50 o 2 0 2 135737.61 141937.80 3431.80 o 3 0 2 1085.02 1003.08 70.65 o 4 0 2 20712.64 21201.30 967.94 o 5 0 2 1502.07 1610.97 176.80 o 6 0 2 72.09 71.89 97.27 o 7 0 2 184.80 171.72 72.80 o 8 0 2 692.68 833.17 325.89 o -8 1 2 15.02 -88.53 169.23 o -7 1 2 1584.58 1653.76 170.51 o -6 1 2 4.53 90.88 45.63 o -5 1 2 324.71 366.03 27.92 o -4 1 2 5071.51 5128.42 96.47 o -3 1 2 2507.69 2432.85 48.13 o -2 1 2 3731.45 3729.42 73.93 o -1 1 2 20746.74 21042.01 455.79 o 1 1 2 38323.82 38600.38 745.00 o 2 1 2 10080.12 10446.76 163.36 o 3 1 2 9765.71 9454.23 162.69 o 4 1 2 2493.87 2461.64 77.52 o 5 1 2 4341.08 4492.36 202.65 o 6 1 2 330.11 306.69 57.70 o 7 1 2 2076.88 1770.63 146.34 o 8 1 2 202.48 213.34 203.35 o -8 2 2 1344.83 1068.79 198.19 o -7 2 2 331.60 329.83 68.50 o -6 2 2 621.12 645.57 66.62 o -5 2 2 1118.96 1185.83 68.32 o -4 2 2 548.93 744.77 47.72 o -3 2 2 10738.02 10968.29 202.83 o -2 2 2 6.92 12.12 14.84 o -1 2 2 7471.83 7215.87 139.87 o 0 2 2 5108.60 4955.25 108.20 o 1 2 2 39517.00 39756.52 726.55 o 2 2 2 28.99 46.54 19.30 o 3 2 2 4192.05 4846.80 104.72 o 4 2 2 329.57 404.33 48.99 o 5 2 2 748.07 730.09 55.85 o 6 2 2 8.42 -3.08 59.65 o 7 2 2 7.83 80.98 57.27 o 8 2 2 268.61 592.50 190.89 o -8 3 2 1552.89 1452.44 208.84 o -7 3 2 52.45 142.60 91.39 o -6 3 2 1146.75 1116.45 75.35 o -5 3 2 282.01 364.06 53.18 o -4 3 2 7.80 86.43 32.04 o -3 3 2 456.96 512.22 26.28 o -2 3 2 6176.10 6098.87 132.95 o -1 3 2 949.78 1062.41 35.31 o 0 3 2 32786.59 32519.46 680.35 o 1 3 2 10830.43 11406.50 217.78 o 2 3 2 22.30 46.99 19.16 o 3 3 2 2213.62 2404.66 69.10 o 4 3 2 11661.45 11777.59 243.62 o 5 3 2 79.31 74.76 32.00 o 6 3 2 1030.15 980.82 144.30 o 7 3 2 13.15 119.45 55.57 o 8 3 2 520.72 488.16 138.90 o -8 4 2 261.10 245.98 168.65 o -7 4 2 1827.77 2394.90 276.13 o -6 4 2 1319.08 1144.28 92.66 o -5 4 2 1460.43 1503.71 81.44 o -4 4 2 4072.64 4137.81 113.97 o -3 4 2 852.56 894.54 39.27 o -2 4 2 57.52 31.79 23.73 o -1 4 2 1810.51 1782.13 48.10 o 0 4 2 597.71 631.83 33.63 o 1 4 2 16775.84 17048.61 319.06 o 2 4 2 70.99 36.80 28.89 o 3 4 2 1997.24 2397.68 76.15 o 4 4 2 358.59 419.39 51.29 o 5 4 2 1460.50 1521.07 82.91 o 6 4 2 473.93 498.10 67.05 o 7 4 2 2692.95 1605.78 377.77 o 8 4 2 1176.90 1359.18 267.39 o -8 5 2 101.99 285.05 161.68 o -7 5 2 835.44 774.24 115.14 o -6 5 2 175.41 112.77 129.59 o -5 5 2 824.33 939.07 96.54 o -4 5 2 195.67 281.22 57.75 o -3 5 2 23519.52 24361.41 560.84 o -2 5 2 34.08 131.16 32.75 o -1 5 2 7930.08 8337.49 158.15 o 0 5 2 1391.87 1390.30 51.82 o 1 5 2 8226.31 8563.04 168.51 o 2 5 2 262.69 293.83 37.85 o 3 5 2 36.88 8.98 39.62 o 4 5 2 477.38 450.13 41.61 o 5 5 2 858.77 993.20 69.33 o 6 5 2 5.34 39.52 39.81 o 7 5 2 12.88 54.78 70.58 o 8 5 2 37.06 85.99 243.78 o -8 6 2 293.45 332.39 205.23 o -7 6 2 1424.54 1078.26 819.05 o -6 6 2 670.25 710.94 84.75 o -5 6 2 907.02 979.71 90.83 o -4 6 2 87.60 55.35 41.70 o -3 6 2 15222.08 15044.34 392.47 o -2 6 2 356.90 393.43 25.34 o -1 6 2 11093.67 10924.76 250.52 o 0 6 2 847.07 845.28 47.80 o 1 6 2 28.16 57.82 30.90 o 2 6 2 814.50 1056.07 58.72 o 3 6 2 443.90 482.71 61.05 o 4 6 2 3970.50 3884.27 123.49 o 5 6 2 1137.47 1163.99 110.87 o 6 6 2 1470.34 1726.59 125.78 o 7 6 2 469.22 652.53 128.01 o 8 6 2 187.84 153.41 140.90 o -7 7 2 95.29 131.21 106.48 o -6 7 2 468.62 459.92 154.16 o -5 7 2 27.94 -25.80 53.92 o -4 7 2 4358.31 3917.19 193.98 o -3 7 2 11.48 151.04 47.07 o -2 7 2 15030.61 15907.77 383.33 o -1 7 2 640.61 731.66 54.36 o 0 7 2 13345.08 13930.29 329.40 o 1 7 2 20.08 33.14 37.32 o 2 7 2 8062.45 8412.36 198.29 o 3 7 2 106.94 76.85 31.08 o 4 7 2 13250.21 13818.62 341.49 o 5 7 2 7.54 2.91 55.08 o 6 7 2 762.34 856.46 148.81 o 7 7 2 208.64 396.06 92.73 o -7 8 2 1962.66 2043.98 432.97 o -6 8 2 4.57 120.81 82.00 o -5 8 2 138.39 272.57 72.96 o -4 8 2 790.38 718.50 82.18 o -3 8 2 2995.37 3054.86 124.07 o -2 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