# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ad14m in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 394.78 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.8026 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' _cell_length_a 10.2481 _cell_length_b 19.6923 _cell_length_c 12.2808 _cell_angle_alpha 90.000 _cell_angle_beta 91.523 _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 -15 261.41 291.07 76.68 o 1 1 -15 359.66 441.52 31.15 o 0 2 -15 11.95 5.99 13.18 o 2 2 -15 0.07 -7.79 15.58 o -1 3 -15 205.62 312.72 33.55 o 1 3 -15 334.58 400.18 30.55 o 0 4 -15 11.51 21.57 14.98 o -4 0 -14 662.11 613.45 31.15 o -2 0 -14 815.57 871.06 37.74 o 0 0 -14 1083.94 1637.88 61.70 o -3 1 -14 14.50 27.45 9.52 o -1 1 -14 10.29 11.44 26.96 o 1 1 -14 25.43 42.53 16.18 o -4 2 -14 392.97 395.40 35.65 o -2 2 -14 1066.84 1093.19 57.21 o 0 2 -14 837.69 1227.51 48.53 o 2 2 -14 803.31 1050.18 48.53 o -3 3 -14 54.65 57.45 10.99 o -1 3 -14 37.01 25.76 10.18 o 1 3 -14 122.15 106.64 19.77 o 3 3 -14 79.66 102.44 23.96 o -4 4 -14 545.48 519.69 21.59 o -2 4 -14 489.10 426.54 25.16 o 0 4 -14 857.96 717.69 32.35 o 2 4 -14 849.25 911.20 41.34 o 4 4 -14 434.19 580.51 40.74 o -3 5 -14 117.93 140.66 15.78 o -1 5 -14 242.16 326.50 32.95 o 1 5 -14 69.74 86.27 20.97 o 3 5 -14 249.80 320.51 32.95 o -2 6 -14 346.35 287.56 20.37 o 0 6 -14 654.00 770.41 38.34 o 2 6 -14 452.28 539.17 33.55 o 4 6 -14 413.77 427.74 37.14 o -3 7 -14 163.68 121.61 18.57 o -1 7 -14 137.48 155.16 23.96 o 1 7 -14 104.13 98.25 23.36 o 3 7 -14 303.32 412.76 41.34 o -2 8 -14 242.37 291.75 32.35 o 0 8 -14 250.75 234.84 22.76 o 2 8 -14 320.61 427.14 37.74 o -1 9 -14 187.63 170.74 24.56 o 1 9 -14 120.43 140.18 23.96 o -5 1 -13 368.81 340.02 18.22 o -3 1 -13 1144.14 990.51 28.76 o -1 1 -13 1464.38 1648.13 35.79 o 1 1 -13 1353.28 1376.32 103.34 o 3 1 -13 463.96 675.76 42.53 o -6 2 -13 11.92 21.57 11.01 o -4 2 -13 56.31 44.11 10.37 o -2 2 -13 29.12 27.24 8.87 o 0 2 -13 230.18 303.41 22.59 o 2 2 -13 9.58 -3.59 14.98 o 4 2 -13 144.95 128.20 19.17 o -5 3 -13 767.34 797.30 65.68 o -3 3 -13 913.05 914.83 49.72 o -1 3 -13 941.36 1119.60 124.91 o 1 3 -13 840.78 849.49 37.14 o 3 3 -13 779.96 990.87 47.93 o 5 3 -13 613.90 726.68 44.93 o -6 4 -13 11.43 22.58 10.92 o -4 4 -13 73.51 68.22 11.64 o -2 4 -13 22.55 11.70 8.87 o 0 4 -13 106.02 109.63 20.97 o 2 4 -13 301.89 410.97 32.35 o 4 4 -13 64.29 66.50 17.97 o -5 5 -13 777.15 639.49 23.08 o -3 5 -13 698.15 766.39 24.13 o -1 5 -13 621.39 595.48 31.15 o 1 5 -13 657.87 531.98 28.16 o 3 5 -13 1476.93 1580.96 58.11 o 5 5 -13 383.87 506.22 40.14 o -4 6 -13 172.03 148.08 20.07 o -2 6 -13 116.05 122.21 21.57 o 0 6 -13 88.94 69.49 14.98 o 2 6 -13 187.08 149.77 20.37 o 4 6 -13 156.35 212.07 30.55 o 6 6 -13 30.54 8.99 19.17 o -5 7 -13 528.22 470.85 56.31 o -3 7 -13 372.81 326.50 26.36 o -1 7 -13 312.68 394.79 31.75 o 1 7 -13 435.44 693.13 45.53 o 3 7 -13 678.98 1078.34 56.31 o 5 7 -13 461.83 482.26 38.34 o -4 8 -13 85.79 86.27 16.18 o -2 8 -13 237.82 165.94 17.37 o 0 8 -13 245.35 250.41 23.96 o 2 8 -13 111.67 185.11 29.95 o 4 8 -13 146.10 176.73 28.16 o -3 9 -13 236.45 266.59 28.16 o -1 9 -13 310.85 270.78 20.97 o 1 9 -13 404.78 485.25 34.75 o 3 9 -13 323.86 355.85 31.75 o -2 10 -13 201.72 262.40 26.36 o 0 10 -13 141.16 152.17 23.36 o 2 10 -13 241.41 225.25 28.16 o 4 10 -13 87.65 77.88 25.76 o -3 11 -13 261.67 351.06 34.15 o -1 11 -13 82.53 59.91 17.37 o 1 11 -13 128.69 115.62 19.77 o 3 11 -13 52.92 65.30 17.37 o -2 12 -13 168.84 180.32 20.97 o 0 12 -13 319.33 345.67 31.15 o 2 12 -13 163.98 276.77 35.94 o -6 0 -12 617.49 584.70 33.55 o -4 0 -12 434.27 423.55 26.96 o -2 0 -12 2406.65 2138.10 50.32 o 0 0 -12 4761.38 7205.69 117.42 o 2 0 -12 430.11 502.63 29.95 o -7 1 -12 38.76 20.31 11.64 o -5 1 -12 9.87 5.42 8.87 o -3 1 -12 70.49 52.82 10.49 o -1 1 -12 77.65 92.26 12.07 o 1 1 -12 154.14 170.01 29.95 o 3 1 -12 19.50 18.94 10.92 o -6 2 -12 691.40 633.34 24.78 o -4 2 -12 486.67 481.20 20.33 o -2 2 -12 1696.21 1503.51 94.95 o 0 2 -12 2044.44 1734.26 309.72 o 2 2 -12 614.55 752.54 257.00 o 4 2 -12 591.04 494.84 25.76 o -7 3 -12 49.62 45.83 13.34 o -5 3 -12 66.46 105.23 27.56 o -3 3 -12 118.55 127.33 13.72 o -1 3 -12 441.04 407.86 18.76 o 1 3 -12 255.73 327.75 70.99 o 3 3 -12 141.10 183.32 28.16 o 5 3 -12 137.65 207.28 29.95 o -6 4 -12 603.45 552.18 23.71 o -4 4 -12 1293.17 1153.62 124.61 o -2 4 -12 994.77 1027.70 32.95 o 0 4 -12 1118.95 1273.15 138.99 o 2 4 -12 1407.89 1831.98 59.31 o 4 4 -12 1198.08 1159.81 43.73 o 6 4 -12 378.10 514.01 38.34 o -7 5 -12 68.46 65.81 14.75 o -5 5 -12 289.74 257.67 17.78 o -3 5 -12 128.95 121.12 13.34 o -1 5 -12 124.25 111.99 12.79 o 1 5 -12 3.44 7.79 12.58 o 3 5 -12 356.49 373.82 32.95 o 5 5 -12 338.94 326.50 32.95 o 7 5 -12 65.89 74.88 25.16 o -6 6 -12 345.13 317.39 21.49 o -4 6 -12 976.79 948.58 65.60 o -2 6 -12 295.28 270.72 16.10 o 0 6 -12 225.11 225.25 22.76 o 2 6 -12 1384.50 1538.43 50.32 o 4 6 -12 1087.15 1389.26 56.31 o 6 6 -12 443.09 504.42 38.94 o -5 7 -12 357.81 361.28 29.06 o -3 7 -12 373.42 365.25 17.78 o -1 7 -12 51.19 47.33 20.97 o 1 7 -12 732.95 721.89 37.14 o 3 7 -12 475.35 612.86 42.53 o 5 7 -12 82.83 73.09 21.57 o 7 7 -12 165.29 206.68 34.15 o -6 8 -12 93.67 103.14 18.57 o -4 8 -12 289.21 281.19 19.17 o -2 8 -12 751.93 663.78 32.95 o 0 8 -12 94.25 133.59 20.97 o 2 8 -12 801.53 797.97 38.34 o 4 8 -12 833.17 1023.82 48.53 o 6 8 -12 179.41 192.90 30.55 o -5 9 -12 315.14 285.24 41.34 o -3 9 -12 283.68 241.43 19.77 o -1 9 -12 52.20 48.53 17.37 o 1 9 -12 478.45 561.33 35.94 o 3 9 -12 200.32 277.97 33.55 o 5 9 -12 242.79 241.43 32.35 o -4 10 -12 122.67 128.20 21.57 o -2 10 -12 466.90 542.16 38.34 o 0 10 -12 185.97 136.59 16.77 o 2 10 -12 180.00 233.04 28.16 o 4 10 -12 231.65 284.56 34.15 o 6 10 -12 438.33 420.55 34.75 o -5 11 -12 122.74 129.40 19.77 o -3 11 -12 121.46 146.17 20.97 o -1 11 -12 394.07 358.25 27.56 o 1 11 -12 429.35 324.70 24.56 o 3 11 -12 231.23 156.96 18.57 o 5 11 -12 80.92 75.48 24.56 o -4 12 -12 66.21 34.75 16.18 o -2 12 -12 139.65 121.61 17.37 o 0 12 -12 202.20 173.73 25.16 o 2 12 -12 100.36 142.58 29.95 o 4 12 -12 121.31 149.77 31.15 o -3 13 -12 117.34 144.38 22.76 o -1 13 -12 288.13 271.98 25.76 o 1 13 -12 176.12 254.61 33.55 o 3 13 -12 223.24 200.09 28.16 o -2 14 -12 12.65 20.37 14.38 o 0 14 -12 105.34 88.66 17.37 o 2 14 -12 46.03 45.53 19.17 o 1 15 -12 137.68 162.35 25.76 o -7 1 -11 1246.40 1101.53 33.46 o -5 1 -11 295.47 276.13 16.50 o -3 1 -11 374.68 368.19 17.31 o -1 1 -11 4234.88 4594.33 145.58 o 1 1 -11 854.58 1255.08 88.06 o 3 1 -11 8.97 12.08 8.92 o 5 1 -11 1052.47 1247.28 46.13 o -8 2 -11 101.17 106.98 18.22 o -6 2 -11 120.16 105.46 15.03 o -4 2 -11 58.48 67.74 10.99 o -2 2 -11 316.18 396.96 18.20 o 0 2 -11 233.30 227.18 16.03 o 2 2 -11 382.99 461.78 41.94 o 4 2 -11 199.98 155.76 16.77 o 6 2 -11 161.49 123.41 18.57 o -7 3 -11 773.14 674.11 41.04 o -5 3 -11 947.25 887.42 63.50 o -3 3 -11 904.15 795.88 22.24 o -1 3 -11 325.61 345.74 15.88 o 1 3 -11 2437.77 2184.00 88.06 o 3 3 -11 174.18 254.61 29.95 o 5 3 -11 887.89 993.87 44.33 o 7 3 -11 690.78 892.02 50.32 o -8 4 -11 147.96 151.17 19.01 o -6 4 -11 72.25 68.82 13.22 o -4 4 -11 92.66 93.44 12.71 o -2 4 -11 800.92 772.68 32.65 o 0 4 -11 379.09 360.74 17.98 o 2 4 -11 171.58 181.52 25.16 o 4 4 -11 520.93 611.66 35.35 o 6 4 -11 129.68 218.66 28.76 o -7 5 -11 403.31 389.40 21.60 o -5 5 -11 1504.45 1186.97 328.89 o -3 5 -11 1054.67 1019.73 41.64 o -1 5 -11 370.16 451.25 54.82 o 1 5 -11 877.48 912.39 36.54 o 3 5 -11 2310.26 2945.66 74.29 o 5 5 -11 115.85 152.76 25.16 o 7 5 -11 716.98 819.54 49.72 o -8 6 -11 56.36 33.63 16.18 o -6 6 -11 186.94 180.09 15.61 o -4 6 -11 555.43 422.83 120.71 o -2 6 -11 402.01 366.29 44.33 o 0 6 -11 8.55 13.18 13.18 o 2 6 -11 309.51 339.08 28.16 o 4 6 -11 497.39 575.71 36.54 o 6 6 -11 91.37 134.79 23.96 o 8 6 -11 36.37 44.93 25.16 o -7 7 -11 150.62 142.49 17.06 o -5 7 -11 1045.30 899.64 129.40 o -3 7 -11 1356.33 1320.05 29.62 o -1 7 -11 89.87 98.25 18.57 o 1 7 -11 173.40 159.95 18.57 o 3 7 -11 1498.47 1902.67 61.70 o 5 7 -11 656.79 646.40 38.94 o 7 7 -11 327.13 391.20 38.34 o -6 8 -11 511.31 476.93 23.66 o -4 8 -11 389.72 375.48 44.93 o -2 8 -11 42.01 41.94 16.77 o 0 8 -11 80.92 60.51 14.98 o 2 8 -11 1649.92 1730.73 51.52 o 4 8 -11 566.78 680.55 41.34 o 6 8 -11 23.78 23.36 15.58 o -7 9 -11 238.91 233.52 48.23 o -5 9 -11 149.53 160.24 14.61 o -3 9 -11 1382.51 1158.61 42.53 o -1 9 -11 311.89 315.71 25.76 o 1 9 -11 338.44 438.52 31.75 o 3 9 -11 517.24 557.74 35.94 o 5 9 -11 911.04 929.17 47.93 o 7 9 -11 381.45 400.78 42.53 o -6 10 -11 319.26 331.76 44.03 o -4 10 -11 198.88 129.40 17.97 o -2 10 -11 476.95 481.06 31.75 o 0 10 -11 711.90 594.88 29.95 o 2 10 -11 748.29 902.21 44.93 o 4 10 -11 198.07 252.81 31.15 o 6 10 -11 328.87 222.26 26.96 o -5 11 -11 113.69 100.64 20.37 o -3 11 -11 528.43 500.83 29.95 o -1 11 -11 1214.01 1011.24 39.54 o 1 11 -11 228.93 201.29 21.57 o 3 11 -11 315.19 246.82 20.97 o 5 11 -11 408.01 525.99 40.14 o -4 12 -11 334.88 361.24 32.95 o -2 12 -11 319.41 278.57 25.16 o 0 12 -11 1064.42 1453.36 60.51 o 2 12 -11 338.40 431.93 34.15 o 4 12 -11 563.41 670.97 43.13 o 6 12 -11 211.36 252.21 36.54 o -5 13 -11 170.89 122.81 16.77 o -3 13 -11 118.58 179.72 28.16 o -1 13 -11 386.50 273.18 22.17 o 1 13 -11 243.75 316.31 31.15 o 3 13 -11 197.93 214.47 28.76 o 5 13 -11 65.76 113.23 29.35 o -4 14 -11 380.36 445.11 34.15 o -2 14 -11 244.09 212.07 22.17 o 0 14 -11 255.02 228.25 22.17 o 2 14 -11 284.58 334.28 30.55 o 4 14 -11 301.49 346.27 32.35 o -3 15 -11 118.49 135.39 20.97 o -1 15 -11 38.65 38.94 17.37 o 1 15 -11 73.07 65.30 19.77 o 3 15 -11 204.07 304.93 41.34 o -2 16 -11 87.22 106.89 17.78 o 0 16 -11 115.54 158.76 26.96 o 2 16 -11 528.31 584.70 40.14 o -8 0 -10 1569.52 1450.96 56.91 o -6 0 -10 974.50 856.08 38.34 o -4 0 -10 28.41 19.77 11.98 o -2 0 -10 833.67 827.92 34.15 o 0 0 -10 3729.87 3852.06 63.50 o 2 0 -10 1383.39 1437.18 40.74 o 4 0 -10 195.32 189.91 20.37 o -9 1 -10 66.11 64.48 23.36 o -7 1 -10 47.44 35.65 12.71 o -5 1 -10 72.52 90.61 12.91 o -3 1 -10 569.61 474.64 18.20 o -1 1 -10 50.40 76.26 10.65 o 1 1 -10 631.19 604.41 189.31 o 3 1 -10 103.93 113.67 12.79 o 5 1 -10 571.02 593.45 23.08 o -8 2 -10 964.10 992.15 33.24 o -6 2 -10 1579.06 1393.63 99.45 o -4 2 -10 55.51 47.40 9.74 o -2 2 -10 1870.37 2023.89 109.93 o 0 2 -10 1117.99 1105.61 237.83 o 2 2 -10 324.90 282.56 16.47 o 4 2 -10 258.47 334.26 17.58 o 6 2 -10 658.11 813.55 41.94 o -9 3 -10 329.51 343.86 50.32 o -7 3 -10 111.98 89.49 14.57 o -5 3 -10 213.06 182.77 15.18 o -3 3 -10 1083.94 1009.63 29.35 o -1 3 -10 976.33 989.42 24.56 o 1 3 -10 315.06 394.78 60.81 o 3 3 -10 192.45 222.84 16.55 o 5 3 -10 1711.63 1616.91 52.12 o 7 3 -10 142.92 180.32 31.75 o -8 4 -10 817.02 846.53 109.33 o -6 4 -10 1032.22 947.58 33.25 o -4 4 -10 896.93 872.51 49.12 o -2 4 -10 378.84 347.64 31.45 o 0 4 -10 633.05 666.41 156.36 o 2 4 -10 2244.78 2867.42 209.98 o 4 4 -10 1000.97 1184.37 46.13 o 6 4 -10 169.50 163.55 20.37 o 8 4 -10 506.13 485.25 41.34 o -9 5 -10 113.32 88.43 25.16 o -7 5 -10 13.26 1.91 11.37 o -5 5 -10 335.79 321.68 20.07 o -3 5 -10 652.00 638.91 60.81 o -1 5 -10 334.64 348.11 34.15 o 1 5 -10 508.28 457.38 46.43 o 3 5 -10 240.52 286.36 27.56 o 5 5 -10 410.02 395.99 30.55 o 7 5 -10 309.92 308.52 37.14 o 9 5 -10 78.37 119.82 47.33 o -8 6 -10 409.47 388.43 41.04 o -6 6 -10 547.70 586.00 71.89 o -4 6 -10 3483.56 3118.03 90.16 o -2 6 -10 75.79 74.40 11.38 o 0 6 -10 806.19 924.22 87.76 o 2 6 -10 805.05 1123.87 43.73 o 4 6 -10 1258.28 1489.90 50.92 o 6 6 -10 85.44 86.87 18.57 o 8 6 -10 563.24 579.31 44.93 o -7 7 -10 275.89 294.77 38.64 o -5 7 -10 356.14 376.76 20.52 o -3 7 -10 244.64 218.10 32.65 o -1 7 -10 645.94 595.50 73.09 o 1 7 -10 337.80 319.91 22.17 o 3 7 -10 1161.35 1483.31 54.52 o 5 7 -10 55.09 56.31 20.37 o 7 7 -10 247.84 293.55 37.14 o 9 7 -10 74.61 171.93 61.11 o -8 8 -10 296.63 308.37 31.75 o -6 8 -10 971.24 916.29 130.00 o -4 8 -10 983.21 876.88 52.12 o -2 8 -10 579.16 575.29 89.26 o 0 8 -10 621.24 521.20 25.76 o 2 8 -10 1022.35 927.37 37.14 o 4 8 -10 1542.12 1990.73 65.90 o 6 8 -10 375.74 346.27 32.95 o 8 8 -10 309.78 346.27 39.54 o -7 9 -10 382.80 379.39 22.52 o -5 9 -10 649.37 551.64 61.11 o -3 9 -10 410.04 341.02 41.94 o -1 9 -10 474.14 627.83 35.35 o 1 9 -10 576.85 746.45 38.34 o 3 9 -10 478.24 544.56 34.15 o 5 9 -10 221.78 254.01 31.15 o 7 9 -10 272.32 306.13 37.14 o -6 10 -10 230.09 209.84 16.41 o -4 10 -10 1038.63 1032.97 177.33 o -2 10 -10 1158.66 707.51 26.96 o 0 10 -10 386.85 449.91 27.56 o 2 10 -10 427.80 647.00 38.94 o 4 10 -10 551.81 605.67 44.33 o 6 10 -10 1154.44 1214.93 57.51 o 8 10 -10 151.28 124.61 32.95 o -7 11 -10 352.28 309.68 66.20 o -5 11 -10 201.51 210.77 16.11 o -3 11 -10 542.80 659.58 37.74 o -1 11 -10 529.81 395.99 23.36 o 1 11 -10 1064.02 902.81 35.35 o 3 11 -10 609.58 593.68 33.55 o 5 11 -10 313.09 318.71 33.55 o 7 11 -10 185.79 304.93 43.73 o -6 12 -10 170.91 194.31 17.66 o -4 12 -10 87.67 76.68 14.38 o -2 12 -10 661.52 666.77 34.75 o 0 12 -10 351.55 467.88 38.34 o 2 12 -10 684.89 847.09 44.93 o 4 12 -10 633.21 675.76 42.53 o 6 12 -10 461.53 460.09 41.34 o -5 13 -10 548.37 539.17 31.75 o -3 13 -10 1053.85 1152.62 49.72 o -1 13 -10 379.29 340.87 23.96 o 1 13 -10 1077.16 1363.50 56.31 o 3 13 -10 200.71 247.42 31.75 o 5 13 -10 490.18 535.57 40.74 o 7 13 -10 521.67 574.51 50.92 o -6 14 -10 135.83 142.58 24.56 o -4 14 -10 55.05 82.67 19.17 o -2 14 -10 318.95 302.53 25.16 o 0 14 -10 303.86 215.07 19.77 o 2 14 -10 637.00 635.02 39.54 o 4 14 -10 609.59 381.01 32.95 o 6 14 -10 165.67 183.92 33.55 o -5 15 -10 423.67 265.39 19.77 o -3 15 -10 569.98 473.27 26.36 o -1 15 -10 534.20 530.18 34.75 o 1 15 -10 745.49 790.18 43.73 o 3 15 -10 528.24 753.64 52.72 o 5 15 -10 172.44 140.18 22.76 o -4 16 -10 27.34 25.16 16.18 o -2 16 -10 13.10 -1.80 14.38 o 0 16 -10 110.38 152.76 26.96 o 2 16 -10 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