# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 100125g in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 302.33 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8402 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.7095 _cell_length_b 11.4846 _cell_length_c 15.2412 _cell_angle_alpha 98.311 _cell_angle_beta 90.982 _cell_angle_gamma 98.404 _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 0 0 37265.98 34428.84 959.31 o 2 0 0 140.14 145.22 8.18 o 3 0 0 2394.96 2551.69 53.81 o 4 0 0 263.67 270.18 15.68 o 5 0 0 0.45 -3.57 14.78 o 6 0 0 145.18 117.94 23.80 o 7 0 0 1043.97 1009.29 59.66 o 8 0 0 2393.79 2360.83 112.69 o 9 0 0 3213.37 3194.02 180.55 o 10 0 0 23.22 10.06 47.83 o 11 0 0 933.29 1020.29 117.72 o 12 0 0 675.31 781.76 119.66 o -12 1 0 1351.07 1436.98 139.07 o -11 1 0 819.25 728.46 105.45 o -10 1 0 31.68 -64.33 42.89 o -9 1 0 135.61 77.83 47.92 o -8 1 0 15.36 -33.44 29.21 o -7 1 0 507.30 361.13 43.55 o -6 1 0 521.21 467.39 34.64 o -5 1 0 7534.71 7995.59 284.68 o -4 1 0 18326.76 19041.53 585.68 o -3 1 0 1941.74 2261.18 94.77 o -2 1 0 7.82 -12.31 8.21 o -1 1 0 8044.06 8425.87 254.59 o 1 1 0 8666.85 9460.99 197.21 o 2 1 0 272.05 287.96 17.43 o 3 1 0 280.73 264.93 19.79 o 4 1 0 282.43 234.27 19.44 o 5 1 0 317.02 362.76 17.36 o 6 1 0 1530.13 1332.26 65.14 o 7 1 0 4522.98 4318.24 192.24 o 8 1 0 4965.24 4917.28 156.16 o 9 1 0 2480.71 2566.01 112.24 o 10 1 0 647.93 643.70 65.76 o 11 1 0 26.01 -25.86 48.45 o 12 1 0 81.62 49.15 69.01 o -12 2 0 578.46 710.10 102.63 o -11 2 0 288.92 266.85 76.95 o -10 2 0 74.05 -3.71 50.39 o -8 2 0 383.46 323.51 63.71 o -7 2 0 264.55 273.71 33.61 o -6 2 0 7665.10 8126.36 295.27 o -5 2 0 18833.66 18249.18 572.80 o -4 2 0 21045.61 22150.39 671.54 o -3 2 0 34202.28 32618.32 956.13 o -2 2 0 7.91 2.38 7.24 o -1 2 0 3002.60 3097.39 103.95 o 0 2 0 950.35 795.35 39.27 o 1 2 0 15683.40 17312.81 354.62 o 2 2 0 363.79 374.29 21.80 o 3 2 0 6972.51 7401.69 172.30 o 4 2 0 8108.03 7863.25 188.56 o 5 2 0 1190.77 1015.74 51.89 o 6 2 0 569.33 551.94 42.85 o 7 2 0 1441.52 1426.31 97.16 o 8 2 0 2041.37 2088.53 95.44 o 9 2 0 930.69 889.39 68.84 o 10 2 0 333.54 215.68 50.89 o 11 2 0 16.61 -6.61 69.05 o 12 2 0 3.46 -62.39 57.45 o -12 3 0 17.90 -8.56 59.74 o -11 3 0 14.06 -10.50 53.56 o -10 3 0 293.22 325.18 78.36 o -9 3 0 577.79 555.32 82.95 o -8 3 0 2932.56 2509.93 175.17 o -7 3 0 4309.29 4358.85 194.58 o -6 3 0 2466.83 2305.39 121.16 o -5 3 0 8136.88 8823.14 302.94 o -4 3 0 205.23 123.01 25.77 o -3 3 0 25.51 -1.94 11.47 o -2 3 0 1252.35 1351.76 41.89 o -1 3 0 2.37 1.59 8.82 o 1 3 0 9181.60 9774.14 268.35 o 2 3 0 1500.64 1531.05 51.30 o 3 3 0 23628.77 24186.06 504.49 o 4 3 0 25711.22 26976.46 565.52 o 5 3 0 4671.48 4595.28 133.46 o 6 3 0 415.56 420.56 38.62 o 7 3 0 50.26 39.48 25.90 o 8 3 0 65.76 54.63 31.70 o 9 3 0 3.79 -43.57 29.05 o 10 3 0 14.51 -51.88 34.59 o 11 3 0 123.19 152.31 55.00 o -12 4 0 238.17 85.86 71.65 o -11 4 0 15.66 -58.24 47.39 o -10 4 0 1481.49 1567.23 123.81 o -9 4 0 3967.56 3976.92 202.35 o -8 4 0 1970.17 1904.94 125.48 o -7 4 0 2003.34 1918.17 117.63 o -6 4 0 553.62 452.34 56.21 o -5 4 0 149.55 105.63 30.18 o -4 4 0 5.59 1.94 15.88 o -3 4 0 1825.34 1928.52 103.38 o -2 4 0 1466.29 1611.84 36.22 o -1 4 0 9397.17 9817.93 304.71 o 0 4 0 17428.49 17438.32 364.07 o 1 4 0 3078.38 2983.72 79.60 o 2 4 0 36.20 19.51 13.37 o 3 4 0 187.78 419.61 114.19 o 4 4 0 4417.92 4102.97 131.48 o 5 4 0 2193.79 2089.81 82.96 o 6 4 0 414.72 437.63 44.92 o 7 4 0 2.59 -32.96 23.82 o 8 4 0 71.79 88.54 32.22 o 9 4 0 11.53 18.93 34.53 o 10 4 0 70.81 -20.78 41.62 o 11 4 0 490.09 595.90 76.37 o -12 5 0 416.19 476.52 103.16 o -11 5 0 231.47 148.78 62.65 o -10 5 0 117.90 80.92 49.24 o -9 5 0 448.83 379.89 65.92 o -8 5 0 614.66 645.51 74.74 o -7 5 0 104.75 60.27 37.77 o -6 5 0 285.17 221.94 45.98 o -5 5 0 181.62 25.24 32.12 o -4 5 0 2887.98 2829.31 86.97 o -3 5 0 168.09 261.98 50.17 o -2 5 0 2886.31 2983.70 78.66 o -1 5 0 7921.37 7343.10 247.00 o 0 5 0 13045.59 12573.16 270.84 o 1 5 0 5275.56 5029.87 124.48 o 2 5 0 5781.41 5706.08 143.33 o 3 5 0 752.85 770.56 55.51 o 4 5 0 877.41 951.15 51.00 o 5 5 0 3.48 -21.83 18.23 o 6 5 0 102.29 42.16 26.81 o 7 5 0 509.92 525.04 55.19 o 8 5 0 1349.42 1417.40 83.59 o 9 5 0 1156.96 1197.43 83.54 o 10 5 0 1.53 -14.98 40.57 o -12 6 0 904.43 1000.08 119.92 o -11 6 0 630.76 552.32 96.36 o -10 6 0 525.40 362.07 80.57 o -8 6 0 23.71 -24.44 33.18 o -7 6 0 269.02 247.53 48.89 o -6 6 0 1400.42 1183.50 60.50 o -5 6 0 4367.51 4305.99 184.96 o -4 6 0 12225.53 13213.58 225.32 o -3 6 0 10172.73 10721.06 329.46 o -2 6 0 1315.96 1348.30 44.38 o -1 6 0 5869.47 5580.15 207.29 o 0 6 0 1512.65 1652.47 93.98 o 1 6 0 2487.39 2359.22 71.26 o 2 6 0 1893.78 1896.08 68.25 o 3 6 0 396.98 339.16 34.33 o 4 6 0 391.60 387.57 49.33 o 5 6 0 994.79 972.19 58.55 o 6 6 0 148.74 115.38 40.86 o 7 6 0 1946.61 2060.20 97.26 o 8 6 0 3333.96 3631.18 142.56 o 9 6 0 1103.00 1284.34 87.71 o 10 6 0 110.17 64.79 42.39 o -9 7 0 34.66 -78.49 52.33 o -8 7 0 872.72 714.22 60.52 o -7 7 0 134.36 162.63 51.27 o -6 7 0 2650.78 2530.86 141.19 o -5 7 0 6982.98 6959.59 268.35 o -4 7 0 5816.20 5668.13 226.88 o -3 7 0 6598.99 6643.68 250.61 o -2 7 0 3797.93 3444.81 155.75 o -1 7 0 455.74 484.90 59.92 o 0 7 0 8.90 0.79 24.00 o 1 7 0 80.12 46.95 31.15 o 2 7 0 1434.22 1362.50 99.36 o 3 7 0 3576.37 3910.03 183.55 o 4 7 0 3763.81 3892.34 126.13 o 5 7 0 2135.07 2064.31 94.77 o 6 7 0 402.88 322.08 54.05 o 7 7 0 27.67 3.16 52.77 o 8 7 0 461.16 537.94 63.95 o 9 7 0 494.96 607.48 111.45 o -9 8 0 1910.06 2001.21 150.63 o -8 8 0 2550.37 2777.68 168.46 o -7 8 0 1364.42 1249.37 107.39 o -6 8 0 140.49 212.76 53.21 o -5 8 0 730.04 675.25 74.74 o -4 8 0 1386.61 1323.32 97.86 o -3 8 0 1654.77 1761.89 112.60 o -2 8 0 1.96 -30.80 30.97 o -1 8 0 967.35 866.74 84.27 o 0 8 0 1211.43 1064.67 89.66 o 1 8 0 457.79 428.87 58.77 o 2 8 0 1215.75 1149.21 94.16 o 3 8 0 3994.87 4045.75 196.52 o 4 8 0 3250.63 3032.62 170.58 o 5 8 0 2152.09 2282.10 150.10 o 6 8 0 1387.76 1221.31 114.19 o 7 8 0 168.80 66.36 67.15 o 8 8 0 9.42 3.53 50.74 o 9 8 0 0.14 17.65 67.07 o -9 9 0 1447.42 1535.81 135.63 o -8 9 0 2397.04 2518.33 165.72 o -7 9 0 1194.19 1249.72 113.66 o -6 9 0 807.65 757.85 87.01 o -5 9 0 841.53 851.38 84.89 o -4 9 0 1.67 -14.30 32.12 o -3 9 0 1.44 -41.17 27.44 o -2 9 0 1149.28 1033.35 97.16 o -1 9 0 3585.01 3371.21 176.67 o 0 9 0 4553.93 4631.17 212.32 o 1 9 0 2026.52 2122.37 137.49 o 2 9 0 125.98 150.46 51.45 o 3 9 0 735.06 578.71 75.18 o 4 9 0 509.20 479.79 85.42 o 5 9 0 363.61 463.64 88.86 o 6 9 0 430.03 420.66 85.69 o 7 9 0 56.82 45.27 63.89 o 8 9 0 69.33 23.03 66.80 o -9 10 0 23.52 35.12 59.39 o -8 10 0 200.46 187.43 75.80 o -7 10 0 159.53 154.96 73.24 o -6 10 0 15.98 70.68 56.30 o -5 10 0 495.14 541.03 86.04 o -4 10 0 771.05 667.92 80.13 o -3 10 0 11.06 -26.30 32.39 o -2 10 0 1062.47 1173.30 101.48 o -1 10 0 2786.11 2909.52 164.05 o 0 10 0 2481.32 2547.80 156.63 o 1 10 0 3031.41 2668.52 162.37 o 2 10 0 1796.29 1859.23 135.10 o 3 10 0 229.50 269.15 75.10 o 4 10 0 1.77 -9.18 44.65 o 5 10 0 38.18 10.68 57.18 o 6 10 0 487.40 453.67 99.72 o 7 10 0 168.14 78.80 73.77 o -8 11 0 4.56 -70.77 54.45 o -7 11 0 5.02 -40.95 57.18 o -6 11 0 394.30 333.30 89.48 o -5 11 0 1474.81 1460.18 124.60 o -4 11 0 876.08 797.64 93.01 o -3 11 0 501.17 614.71 93.80 o -2 11 0 65.41 66.80 47.30 o -1 11 0 199.94 183.02 58.24 o 0 11 0 1007.97 838.94 93.54 o 1 11 0 327.94 449.17 86.04 o 2 11 0 6.73 -20.56 46.50 o 3 11 0 46.66 -5.82 46.95 o 4 11 0 232.58 128.04 74.74 o 5 11 0 27.75 0.18 61.86 o -7 12 0 5.59 -33.18 53.92 o -6 12 0 174.70 154.43 73.24 o -5 12 0 733.46 711.78 97.42 o -4 12 0 1411.89 1531.13 132.10 o -3 12 0 978.51 892.07 107.48 o -2 12 0 395.10 373.54 84.45 o -1 12 0 157.55 105.63 65.83 o 0 12 0 55.69 114.72 59.83 o 1 12 0 11.13 -18.53 51.62 o 2 12 0 102.18 95.66 66.36 o 3 12 0 509.58 679.66 111.01 o 4 12 0 505.55 568.91 106.69 o -5 13 0 2.72 -69.89 46.59 o -4 13 0 190.69 122.84 80.13 o -3 13 0 211.82 119.48 72.54 o -2 13 0 2.85 -75.98 52.77 o -1 13 0 221.65 202.35 78.18 o 0 13 0 234.72 160.96 76.60 o 1 13 0 61.09 75.01 65.65 o -1 -13 1 0.07 39.62 55.59 o 0 -13 1 39.37 134.84 71.74 o 1 -13 1 110.33 111.72 72.27 o 2 -13 1 390.88 325.98 91.07 o 3 -13 1 1161.92 1217.60 130.60 o 4 -13 1 752.72 880.51 132.01 o 5 -13 1 100.62 23.74 63.18 o -4 -12 1 38.15 -2.12 55.86 o -3 -12 1 28.69 -2.03 52.86 o -2 -12 1 7.34 0.71 50.83 o -1 -12 1 324.24 304.18 81.19 o 0 -12 1 244.59 239.85 73.15 o 1 -12 1 41.40 19.68 53.39 o 2 -12 1 323.35 267.65 74.83 o 3 -12 1 893.65 963.10 110.75 o 4 -12 1 1532.80 1633.06 141.10 o 5 -12 1 873.71 771.88 103.07 o 6 -12 1 193.21 118.51 73.15 o 7 -12 1 5.08 -41.30 57.09 o -5 -11 1 0.02 -15.71 56.48 o -4 -11 1 6.59 132.54 64.51 o -3 -11 1 569.58 591.24 95.75 o -2 -11 1 1285.43 1280.69 122.66 o -1 -11 1 1651.27 1524.07 128.93 o 0 -11 1 2297.23 2359.84 155.49 o 1 -11 1 1047.07 938.84 98.13 o 2 -11 1 47.71 83.74 48.98 o 3 -11 1 1.51 15.00 37.77 o 4 -11 1 24.72 70.42 49.06 o 5 -11 1 1.76 -24.36 44.74 o 6 -11 1 363.23 311.77 90.19 o 7 -11 1 404.54 418.81 100.60 o 8 -11 1 130.44 177.37 83.13 o -7 -10 1 2.25 9.00 58.68 o -6 -10 1 114.66 85.07 68.83 o -5 -10 1 513.95 559.91 97.33 o -4 -10 1 399.38 373.45 81.71 o -3 -10 1 12.18 -16.85 38.56 o -2 -10 1 493.09 365.77 76.33 o -1 -10 1 1221.28 1158.12 106.95 o 0 -10 1 2514.81 2221.82 146.93 o 1 -10 1 1196.40 1180.18 106.60 o 2 -10 1 147.81 78.63 55.51 o 3 -10 1 99.13 25.68 46.50 o 4 -10 1 23.34 57.98 46.24 o 5 -10 1 58.79 7.77 47.21 o 6 -10 1 1037.99 1001.14 108.45 o 7 -10 1 1962.03 2128.90 158.40 o 8 -10 1 1833.96 1874.23 153.10 o 9 -10 1 441.11 265.09 86.04 o -8 -9 1 1.27 2.91 65.74 o -7 -9 1 227.41 275.94 86.66 o -6 -9 1 1804.19 1802.66 144.54 o -5 -9 1 1966.77 1797.90 137.13 o -4 -9 1 950.45 850.41 92.66 o -3 -9 1 1185.30 1108.88 100.51 o -2 -9 1 44.99 72.27 45.80 o -1 -9 1 145.28 134.04 52.24 o 0 -9 1 9.79 -44.87 29.91 o 1 -9 1 3.00 -48.45 32.30 o 2 -9 1 43.63 -44.92 39.45 o 3 -9 1 1486.78 1608.17 115.69 o 4 -9 1 507.87 463.81 74.83 o 5 -9 1 823.19 811.76 87.19 o 6 -9 1 1646.66 1483.66 117.37 o 7 -9 1 2547.00 2615.75 167.40 o 8 -9 1 2807.91 3069.33 190.87 o 9 -9 1 1271.56 1339.64 133.51 o 10 -9 1 187.04 164.66 77.39 o -8 -8 1 143.56 65.92 67.15 o -7 -8 1 5.86 -67.11 44.74 o -6 -8 1 576.70 604.48 93.01 o -5 -8 1 2436.68 2383.75 153.72 o -4 -8 1 3536.18 3785.26 194.84 o -3 -8 1 2042.85 2220.94 140.40 o -2 -8 1 52.19 26.74 38.83 o -1 -8 1 85.72 75.27 39.27 o 0 -8 1 23.31 -8.03 31.86 o 1 -8 1 840.44 873.36 82.77 o 2 -8 1 3740.56 3464.84 166.34 o 3 -8 1 5821.52 5766.97 239.76 o 4 -8 1 4338.14 4586.34 207.64 o 5 -8 1 1486.42 1499.01 111.28 o 6 -8 1 27.05 81.63 45.53 o 7 -8 1 707.02 634.04 83.83 o 8 -8 1 274.96 226.44 72.45 o 9 -8 1 40.14 10.59 64.51 o 10 -8 1 34.99 10.77 61.68 o -9 -7 1 981.45 1082.15 82.43 o -8 -7 1 1102.09 1077.26 78.88 o -7 -7 1 271.74 285.07 48.25 o -6 -7 1 5.37 -38.04 25.36 o -5 -7 1 508.35 482.04 47.50 o -4 -7 1 477.64 540.41 45.71 o -3 -7 1 2.88 -9.48 19.59 o -2 -7 1 302.37 254.26 30.49 o -1 -7 1 1261.25 1226.53 69.76 o 0 -7 1 1005.72 949.07 75.18 o 1 -7 1 286.96 208.43 42.98 o 2 -7 1 7903.79 7158.67 263.94 o 3 -7 1 7907.74 7721.85 283.18 o 4 -7 1 2680.03 2566.17 233.94 o 5 -7 1 2505.24 2449.96 89.93 o 6 -7 1 669.35 602.12 35.43 o 7 -7 1 16.32 -11.59 15.99 o 8 -7 1 253.31 226.87 37.33 o 9 -7 1 95.66 91.83 32.52 o -10 -6 1 172.14 128.97 50.69 o -9 -6 1 777.87 816.62 113.66 o -8 -6 1 1133.54 1100.64 76.91 o -7 -6 1 673.53 701.11 59.35 o -6 -6 1 232.45 189.66 37.65 o -5 -6 1 126.22 125.61 30.20 o -4 -6 1 432.87 442.61 39.08 o -3 -6 1 576.06 458.05 37.07 o -2 -6 1 13204.72 13073.43 302.68 o -1 -6 1 5664.54 5628.76 141.65 o 0 -6 1 2161.33 2129.28 64.94 o 1 -6 1 3196.98 2991.98 81.50 o 2 -6 1 290.48 239.78 25.59 o 4 -6 1 551.95 539.90 39.73 o 5 -6 1 91.72 142.36 24.64 o 6 -6 1 605.19 580.03 39.05 o 8 -6 1 1544.58 1778.66 116.39 o 9 -6 1 35.95 -10.94 44.65 o 10 -6 1 452.16 343.45 81.71 o 11 -6 1 428.76 311.15 83.39 o 12 -6 1 656.40 716.46 115.25 o -11 -5 1 244.32 208.52 73.42 o -10 -5 1 69.84 -1.24 42.80 o -9 -5 1 209.26 211.61 49.79 o -8 -5 1 124.69 160.19 41.30 o -7 -5 1 151.37 124.10 36.40 o -6 -5 1 1267.68 1354.12 71.16 o -5 -5 1 1068.43 996.76 57.47 o -4 -5 1 1020.22 935.59 51.64 o -3 -5 1 988.81 836.64 45.22 o -2 -5 1 766.11 664.71 83.70 o -1 -5 1 5377.74 5054.84 126.44 o 0 -5 1 10417.26 10000.18 220.66 o 1 -5 1 5598.76 5376.50 128.44 o 2 -5 1 3564.28 3336.73 104.53 o 3 -5 1 25.05 22.35 13.04 o 4 -5 1 233.86 211.33 20.24 o 6 -5 1 4286.45 3974.36 170.05 o 7 -5 1 3090.92 3039.76 150.55 o 8 -5 1 5550.17 5633.89 240.73 o 9 -5 1 2539.84 2645.22 156.10 o 10 -5 1 28.71 -10.85 41.74 o 11 -5 1 31.68 -65.92 44.03 o 12 -5 1 84.40 -63.36 55.15 o -11 -4 1 102.89 38.83 64.51 o -10 -4 1 37.61 -42.83 41.87 o -9 -4 1 67.77 20.96 36.99 o -8 -4 1 5.05 -33.39 25.45 o -7 -4 1 349.44 392.08 46.56 o -6 -4 1 1502.97 1454.74 71.62 o -5 -4 1 9574.61 9849.28 360.04 o -4 -4 1 9732.52 10069.04 239.50 o -3 -4 1 8277.21 8542.77 202.85 o -2 -4 1 5213.28 5293.25 132.35 o 0 -4 1 430.68 403.49 21.67 o 1 -4 1 531.04 525.47 24.93 o 2 -4 1 2724.39 2772.38 128.13 o 3 -4 1 9210.18 9032.54 274.44 o 4 -4 1 3766.10 3553.08 138.28 o 5 -4 1 364.63 454.64 47.56 o 6 -4 1 994.80 927.01 72.54 o 7 -4 1 3103.31 2671.25 139.51 o 8 -4 1 1366.99 1168.09 95.75 o 9 -4 1 2043.86 2055.48 137.75 o 10 -4 1 369.75 313.09 69.89 o 11 -4 1 10.34 -23.74 49.95 o 12 -4 1 153.17 41.47 71.92 o -11 -3 1 75.46 7.68 61.77 o -10 -3 1 996.08 1037.98 79.99 o -9 -3 1 1543.60 1577.12 89.43 o -8 -3 1 267.68 227.89 42.84 o -7 -3 1 7.81 97.87 29.78 o -6 -3 1 8.41 -17.72 19.02 o -5 -3 1 1669.76 1627.73 69.68 o -4 -3 1 7304.48 7170.84 178.10 o -3 -3 1 4509.60 4868.96 126.21 o -2 -3 1 4831.34 5159.96 198.99 o -1 -3 1 117.39 111.28 18.71 o 0 -3 1 1683.07 1720.57 53.83 o 1 -3 1 6028.10 6161.00 137.89 o 2 -3 1 30074.12 32460.70 608.31 o 3 -3 1 9429.35 9537.66 301.44 o 4 -3 1 4864.04 5045.39 183.55 o 5 -3 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