# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' xb1191 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 243.94 _exptl_crystal_F_000 1020.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.7484 _cell_length_b 14.7457 _cell_length_c 17.9805 _cell_angle_alpha 102.128 _cell_angle_beta 97.981 _cell_angle_gamma 90.351 _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 41316.53 42910.14 818.89 o 2 0 0 1561.19 1717.65 38.05 o 3 0 0 851.59 837.06 32.62 o 4 0 0 87.76 44.56 19.25 o 5 0 0 35.52 19.15 23.57 o 6 0 0 2797.55 2776.70 84.02 o 7 0 0 1583.98 1594.51 109.66 o 8 0 0 32.34 -64.24 58.70 o 9 0 0 33.61 -11.56 76.53 o -9 1 0 605.43 392.60 94.91 o -8 1 0 1106.83 1152.73 100.99 o -7 1 0 2023.78 1812.42 111.94 o -6 1 0 777.00 775.69 49.99 o -5 1 0 42.64 10.53 24.77 o -4 1 0 13.54 -27.60 18.40 o -3 1 0 4409.33 4498.97 84.26 o -2 1 0 8457.88 9451.96 199.84 o -1 1 0 7414.33 8505.45 170.76 o 0 1 0 11510.65 12163.98 240.53 o 1 1 0 727.48 743.34 19.15 o 2 1 0 1118.40 976.47 21.59 o 3 1 0 2507.15 2576.29 72.87 o 4 1 0 4642.72 4652.07 164.92 o 5 1 0 31.18 19.15 24.62 o 6 1 0 322.57 355.72 61.90 o 7 1 0 247.06 206.78 65.53 o 8 1 0 907.72 793.14 95.03 o 9 1 0 714.79 663.25 104.13 o -9 2 0 408.89 279.01 90.54 o -8 2 0 35.85 34.79 61.90 o -7 2 0 371.57 342.54 45.91 o -6 2 0 1025.24 1004.24 58.79 o -5 2 0 259.32 270.27 33.27 o -4 2 0 247.43 202.27 49.48 o -3 2 0 2087.82 2230.72 73.46 o -2 2 0 2557.49 2428.96 65.59 o -1 2 0 1302.17 1357.43 42.41 o 0 2 0 1205.97 1173.33 35.78 o 1 2 0 5834.00 5468.26 86.06 o 2 2 0 1099.14 1046.80 50.99 o 3 2 0 977.81 1007.05 32.83 o 4 2 0 13.45 2.15 16.40 o 5 2 0 418.94 397.78 53.23 o 6 2 0 1971.67 2135.26 113.35 o 7 2 0 2598.71 2260.04 125.58 o 8 2 0 3057.59 2753.83 151.03 o 9 2 0 49.27 119.19 84.70 o -9 3 0 1.15 -105.48 70.32 o -8 3 0 828.60 810.29 89.68 o -7 3 0 2931.93 2515.43 141.29 o -6 3 0 221.02 196.46 38.48 o -5 3 0 382.11 366.19 36.92 o -4 3 0 15.60 13.40 32.21 o -3 3 0 206.39 226.99 24.90 o -2 3 0 727.98 700.60 24.23 o 0 3 0 9069.71 9522.48 159.91 o 1 3 0 190.14 283.18 16.06 o 2 3 0 258.31 231.40 33.81 o 3 3 0 15.23 0.33 26.86 o 4 3 0 1919.01 2159.30 45.73 o 5 3 0 1750.19 1748.31 88.27 o 6 3 0 3070.71 2854.76 128.78 o 7 3 0 785.62 797.81 84.77 o 8 3 0 313.39 249.69 76.53 o -8 4 0 1125.66 1178.17 74.25 o -7 4 0 3279.59 3062.33 99.62 o -6 4 0 160.73 171.29 44.13 o -5 4 0 410.19 427.91 51.45 o -4 4 0 0.91 -19.07 51.48 o -3 4 0 762.68 801.04 32.51 o -2 4 0 1569.63 1707.74 65.10 o -1 4 0 84.14 104.44 20.53 o 0 4 0 2243.16 2199.48 42.70 o 1 4 0 85.88 76.69 24.03 o 2 4 0 9793.09 9701.45 196.92 o 3 4 0 105.07 91.66 20.52 o 4 4 0 143.13 125.24 26.19 o 5 4 0 238.07 216.06 33.76 o 6 4 0 18.24 -31.21 30.59 o 7 4 0 1425.37 1368.61 105.42 o 8 4 0 1545.07 1515.22 127.49 o -8 5 0 34.87 -100.75 70.75 o -7 5 0 526.01 415.16 82.49 o -6 5 0 287.95 313.22 42.24 o -5 5 0 2204.56 2169.55 56.53 o -4 5 0 203.56 215.64 26.60 o -3 5 0 5.24 -8.68 15.37 o -2 5 0 3153.00 4034.91 113.78 o -1 5 0 3309.76 3515.19 102.04 o 0 5 0 2698.47 2472.36 80.46 o 1 5 0 8460.16 7918.10 127.80 o 2 5 0 12944.35 12500.91 195.29 o 3 5 0 702.88 744.32 40.16 o 4 5 0 229.69 305.52 33.29 o 5 5 0 1506.86 1512.34 118.36 o 6 5 0 1691.66 1649.33 112.86 o 7 5 0 369.02 391.56 76.78 o 8 5 0 170.18 153.12 80.46 o -8 6 0 1117.33 1023.40 114.27 o -7 6 0 5935.99 5578.96 210.78 o -6 6 0 2198.65 1958.66 123.61 o -5 6 0 120.44 126.30 45.17 o -4 6 0 2080.93 2425.52 106.40 o -3 6 0 27.10 8.33 16.36 o -2 6 0 457.69 439.75 43.03 o -1 6 0 18807.90 19363.27 408.28 o 0 6 0 8619.24 8192.98 129.98 o 1 6 0 10203.75 10041.29 159.47 o 2 6 0 1047.45 1091.05 53.54 o 3 6 0 1356.49 1379.58 51.94 o 4 6 0 29.42 21.83 25.35 o 5 6 0 1302.61 1271.52 63.05 o 6 6 0 1105.75 1091.82 71.40 o 7 6 0 800.43 878.89 97.98 o 8 6 0 48.20 -82.43 66.39 o -8 7 0 1754.80 1600.85 136.40 o -7 7 0 2467.66 2387.71 151.58 o -6 7 0 832.55 616.72 89.87 o -5 7 0 40.60 104.78 39.56 o -4 7 0 89.77 88.82 44.69 o -3 7 0 2803.57 3138.62 113.23 o -2 7 0 78.12 34.36 31.66 o -1 7 0 1956.29 2307.80 90.30 o 0 7 0 272.22 309.99 21.32 o 1 7 0 146.12 111.83 32.55 o 2 7 0 3007.18 2661.63 68.12 o 3 7 0 5911.29 5818.58 119.13 o 4 7 0 124.08 147.24 32.49 o 5 7 0 336.85 304.05 42.57 o 6 7 0 155.99 206.35 46.44 o 7 7 0 781.06 861.06 100.87 o 8 7 0 493.55 708.37 110.21 o -8 8 0 35.24 -39.52 86.73 o -7 8 0 485.50 516.59 97.86 o -6 8 0 1631.54 1620.09 126.38 o -5 8 0 2511.10 2420.22 87.32 o -4 8 0 5.40 -34.24 43.77 o -3 8 0 51.30 63.87 41.55 o -2 8 0 163.75 183.61 41.37 o -1 8 0 663.37 719.38 59.07 o 0 8 0 5305.45 5064.78 94.70 o 1 8 0 13671.63 13424.08 212.69 o 2 8 0 1278.32 1185.72 49.12 o 3 8 0 332.57 337.92 46.69 o 4 8 0 265.54 236.90 38.38 o 5 8 0 478.40 533.79 51.81 o 6 8 0 1585.78 1547.14 80.77 o 7 8 0 1353.27 1436.19 133.02 o -7 9 0 1329.20 1347.65 128.04 o -6 9 0 1503.44 1612.28 131.30 o -5 9 0 114.52 41.18 64.05 o -4 9 0 799.07 982.59 85.63 o -3 9 0 286.74 318.35 56.24 o -2 9 0 5054.00 5154.14 162.89 o -1 9 0 6623.87 6604.08 189.69 o 0 9 0 2050.11 1994.99 94.97 o 1 9 0 1139.69 1054.82 69.12 o 2 9 0 115.25 144.19 29.17 o 3 9 0 1160.47 1179.40 72.38 o 4 9 0 33.10 30.11 33.34 o 5 9 0 1892.40 1722.99 81.38 o 6 9 0 159.63 166.55 52.43 o 7 9 0 36.43 -20.95 51.70 o -7 10 0 128.32 45.86 87.72 o -6 10 0 61.57 146.54 84.34 o -5 10 0 995.11 936.85 102.96 o -4 10 0 2.59 2.26 43.37 o -3 10 0 829.57 957.20 82.12 o -2 10 0 3007.09 3004.87 125.34 o -1 10 0 81.68 104.74 45.55 o 0 10 0 751.82 755.09 71.55 o 1 10 0 4594.83 4666.01 163.08 o 2 10 0 885.01 814.83 49.68 o 3 10 0 15.91 -8.83 30.95 o 4 10 0 177.40 173.03 42.71 o 5 10 0 42.89 15.75 41.35 o 6 10 0 771.81 811.05 71.28 o 7 10 0 1233.35 1369.62 93.39 o -7 11 0 755.89 819.88 122.69 o -6 11 0 1396.52 1427.63 132.77 o -5 11 0 643.46 502.02 94.97 o -4 11 0 3.23 13.78 42.98 o -3 11 0 338.58 286.08 65.28 o -2 11 0 30.75 3.57 47.95 o -1 11 0 7110.72 6848.05 209.49 o 0 11 0 5467.71 5399.59 180.29 o 1 11 0 1233.44 1216.36 92.08 o 2 11 0 162.22 168.24 57.66 o 3 11 0 223.86 203.37 39.98 o 4 11 0 766.72 904.10 64.05 o 5 11 0 1670.83 1722.13 90.00 o 6 11 0 409.36 306.45 68.91 o -6 12 0 1168.42 1083.70 127.67 o -5 12 0 78.81 18.87 82.25 o -4 12 0 202.84 225.10 57.17 o -3 12 0 481.12 531.84 59.52 o -2 12 0 1722.32 1750.28 113.84 o -1 12 0 3942.83 3696.40 154.10 o 0 12 0 377.99 394.82 70.08 o 1 12 0 204.88 167.32 62.21 o 2 12 0 1513.67 1727.60 116.05 o 3 12 0 1034.70 1223.42 106.22 o 4 12 0 78.39 73.19 42.85 o 5 12 0 552.80 565.59 65.74 o 6 12 0 497.57 579.91 121.19 o -6 13 0 16.13 21.33 94.79 o -5 13 0 32.80 -83.11 85.01 o -4 13 0 130.19 61.95 54.28 o -3 13 0 224.37 198.20 56.22 o -2 13 0 280.04 375.13 105.05 o -1 13 0 11.31 -39.86 51.57 o 0 13 0 1198.84 1172.90 104.19 o 1 13 0 779.59 897.27 97.80 o 2 13 0 194.90 238.87 74.99 o 3 13 0 55.36 32.70 64.42 o 4 13 0 6.86 -88.21 66.26 o 5 13 0 159.68 143.22 82.86 o -5 14 0 14.37 50.22 97.06 o -4 14 0 41.30 68.01 64.45 o -3 14 0 922.69 745.50 74.52 o -2 14 0 2354.11 2270.13 100.63 o -1 14 0 763.18 791.37 69.48 o 0 14 0 2506.28 2439.66 143.65 o 1 14 0 461.69 390.39 85.75 o 2 14 0 45.54 -15.12 68.66 o 3 14 0 30.01 1.97 74.99 o 4 14 0 225.86 227.87 89.19 o -4 15 0 18.83 0.99 60.97 o -3 15 0 150.99 162.23 64.04 o -2 15 0 625.59 638.78 73.81 o -1 15 0 183.94 208.38 82.43 o 0 15 0 9.99 20.59 74.93 o 1 15 0 25.18 -3.50 75.12 o 2 15 0 181.44 141.44 82.86 o 3 15 0 3.37 104.07 86.00 o 4 15 0 94.21 12.85 85.69 o -3 16 0 139.45 130.60 68.00 o -2 16 0 50.53 34.03 63.31 o -1 16 0 24.35 -6.33 79.42 o 0 16 0 785.55 1029.18 125.95 o 1 16 0 1755.93 1660.72 145.93 o 2 16 0 448.41 286.94 100.44 o -1 17 0 804.79 918.04 130.25 o 0 17 0 435.20 416.45 109.54 o -1 -17 1 167.81 71.86 93.25 o 0 -17 1 36.29 -56.12 86.67 o 1 -17 1 0.46 -82.06 87.41 o -3 -16 1 690.94 658.21 119.80 o -2 -16 1 261.23 366.85 105.24 o -1 -16 1 171.54 109.48 88.45 o 0 -16 1 143.68 276.98 93.74 o 1 -16 1 186.82 59.75 84.52 o 2 -16 1 767.49 771.77 82.47 o 3 -16 1 1158.39 913.60 87.81 o -4 -15 1 137.85 158.78 88.95 o -3 -15 1 16.04 -51.20 77.02 o -2 -15 1 657.84 720.91 108.25 o -1 -15 1 175.92 339.93 92.33 o 0 -15 1 485.40 425.37 94.36 o 1 -15 1 522.20 436.43 91.28 o 2 -15 1 216.42 138.75 96.45 o 3 -15 1 4.25 -19.21 56.39 o 4 -15 1 170.11 186.52 85.26 o -5 -14 1 0.94 137.26 83.05 o -4 -14 1 969.82 967.65 119.68 o -3 -14 1 1426.36 1369.84 127.86 o -2 -14 1 153.98 146.79 76.71 o -1 -14 1 74.92 40.51 68.54 o 0 -14 1 134.49 268.25 77.39 o 1 -14 1 14.45 -3.44 66.82 o 2 -14 1 4187.95 3797.33 171.44 o 3 -14 1 4224.41 4268.49 184.65 o 4 -14 1 1939.57 1656.13 96.82 o 5 -14 1 252.13 286.32 105.36 o -5 -13 1 1317.75 1366.16 131.79 o -4 -13 1 2590.77 2680.12 153.55 o -3 -13 1 627.63 687.84 94.97 o -2 -13 1 2.64 7.07 60.18 o -1 -13 1 195.54 193.51 68.42 o 0 -13 1 655.10 672.84 85.20 o 1 -13 1 489.14 402.07 79.54 o 2 -13 1 3694.91 3600.14 160.56 o 3 -13 1 2699.09 2561.43 143.72 o 4 -13 1 56.12 38.79 53.06 o 5 -13 1 1316.73 1099.93 122.45 o 6 -13 1 123.82 137.26 101.42 o -6 -12 1 500.22 656.72 72.76 o -5 -12 1 122.16 117.64 52.34 o -4 -12 1 74.15 96.32 46.20 o -3 -12 1 184.01 232.78 69.34 o -2 -12 1 108.17 111.26 61.35 o -1 -12 1 141.12 147.53 60.92 o 0 -12 1 1493.53 1307.70 98.47 o 1 -12 1 282.90 335.62 68.48 o 2 -12 1 18.94 8.85 54.09 o 3 -12 1 546.76 566.93 82.92 o 4 -12 1 1940.56 1677.62 121.46 o 5 -12 1 1229.91 1126.43 119.87 o 6 -12 1 35.49 -1.17 82.31 o -6 -11 1 8.22 -65.35 43.56 o -5 -11 1 455.17 502.02 108.28 o -4 -11 1 985.74 948.66 64.05 o -3 -11 1 1786.78 1975.77 77.48 o -2 -11 1 461.37 616.29 76.65 o -1 -11 1 49.90 7.56 45.73 o 0 -11 1 261.73 345.64 63.07 o 1 -11 1 1161.90 1133.06 90.11 o 2 -11 1 7004.88 6686.02 208.26 o 3 -11 1 4271.23 4042.96 159.76 o 4 -11 1 3877.33 3727.50 159.39 o 5 -11 1 12.68 58.86 50.46 o 6 -11 1 51.69 186.19 91.16 o 7 -11 1 125.82 163.57 99.64 o -7 -10 1 413.74 348.96 90.42 o -6 -10 1 193.24 142.37 114.67 o -5 -10 1 2590.85 2676.44 96.55 o -4 -10 1 4250.14 4130.70 204.91 o -3 -10 1 748.43 890.07 53.59 o -2 -10 1 48.84 49.16 29.18 o -1 -10 1 272.58 127.86 47.21 o 0 -10 1 550.32 640.63 67.99 o 1 -10 1 3392.90 3285.66 129.95 o 2 -10 1 1317.34 1207.13 89.50 o 3 -10 1 20.25 67.00 49.97 o 4 -10 1 16.54 28.21 60.06 o 5 -10 1 33.58 145.01 67.86 o 6 -10 1 115.98 16.60 76.65 o 7 -10 1 322.32 236.72 100.69 o -7 -9 1 422.76 445.78 91.59 o -6 -9 1 420.30 469.80 58.08 o -5 -9 1 632.60 632.65 156.81 o -4 -9 1 189.49 128.56 36.66 o -3 -9 1 919.36 892.07 80.71 o -2 -9 1 82.55 65.05 38.66 o -1 -9 1 960.43 993.59 43.63 o 0 -9 1 19.51 -41.74 31.96 o 1 -9 1 297.11 278.15 47.70 o 2 -9 1 913.16 955.29 74.13 o 3 -9 1 3869.80 3823.82 143.78 o 4 -9 1 2362.45 2386.55 116.55 o 5 -9 1 335.11 366.11 76.16 o 6 -9 1 173.96 235.61 81.26 o 7 -9 1 1.92 63.50 82.61 o -8 -8 1 41.70 -35.90 78.74 o -7 -8 1 72.67 44.69 73.95 o -6 -8 1 2.70 -53.86 35.91 o -5 -8 1 912.78 852.71 57.41 o -4 -8 1 1876.02 1769.00 68.99 o -3 -8 1 939.48 951.99 48.81 o -2 -8 1 793.34 831.15 42.10 o -1 -8 1 263.76 178.30 59.90 o 0 -8 1 287.39 327.57 45.12 o 1 -8 1 1349.40 1367.75 76.04 o 2 -8 1 2195.70 2391.34 102.28 o 3 -8 1 6192.83 6113.99 179.55 o 4 -8 1 5824.55 5779.10 180.54 o 5 -8 1 643.33 737.63 78.31 o 6 -8 1 69.10 15.74 68.17 o 7 -8 1 555.87 627.66 102.41 o 8 -8 1 632.52 568.10 111.69 o -8 -7 1 1.24 -0.25 78.43 o -7 -7 1 144.15 123.86 71.24 o -6 -7 1 772.02 824.48 59.99 o -5 -7 1 3510.44 3354.81 97.10 o -4 -7 1 3953.02 4095.42 100.77 o -3 -7 1 1715.67 1835.59 72.01 o -2 -7 1 2308.79 2497.37 113.63 o -1 -7 1 693.86 614.00 30.82 o 0 -7 1 131.59 112.97 16.13 o 1 -7 1 2003.08 1916.24 83.29 o 2 -7 1 2562.01 2617.36 100.56 o 3 -7 1 4120.67 4434.77 143.59 o 4 -7 1 204.48 269.67 56.18 o 5 -7 1 1148.27 1123.11 86.24 o 6 -7 1 881.53 755.83 91.28 o 7 -7 1 212.73 186.56 84.09 o 8 -7 1 99.52 157.61 89.13 o -8 -6 1 23.25 -97.18 64.79 o -7 -6 1 979.77 1004.04 97.74 o -6 -6 1 1139.45 1317.90 82.40 o -5 -6 1 225.92 285.39 39.29 o -4 -6 1 560.09 549.23 41.22 o -3 -6 1 3019.84 2941.55 74.85 o -2 -6 1 3605.55 3427.46 76.23 o -1 -6 1 516.65 550.22 28.18 o 0 -6 1 742.86 602.67 23.81 o 1 -6 1 371.43 443.87 41.49 o 2 -6 1 41.75 103.27 33.25 o 3 -6 1 9397.93 11442.34 679.79 o 4 -6 1 2946.14 3165.98 116.91 o 5 -6 1 161.99 155.03 50.04 o 6 -6 1 534.46 414.73 76.84 o 7 -6 1 10.96 -67.86 67.00 o 8 -6 1 347.16 265.61 91.16 o -8 -5 1 171.57 -16.72 69.64 o -7 -5 1 131.08 192.28 66.88 o -6 -5 1 450.86 458.92 46.75 o -5 -5 1 3925.99 4209.16 104.46 o -4 -5 1 8671.28 8682.38 207.86 o -3 -5 1 4713.63 4283.27 90.66 o -2 -5 1 210.09 192.38 21.04 o -1 -5 1 289.58 291.87 20.19 o 0 -5 1 515.09 604.39 20.50 o 1 -5 1 2130.22 2181.12 78.00 o 2 -5 1 342.86 432.68 41.98 o 3 -5 1 9168.52 11327.27 1005.85 o 4 -5 1 569.24 628.99 101.64 o 5 -5 1 438.78 517.06 39.70 o 6 -5 1 6.78 -4.68 32.05 o 7 -5 1 1087.65 958.00 99.46 o 8 -5 1 454.77 449.65 92.14 o -8 -4 1 18.25 -37.68 63.74 o -7 -4 1 82.07 155.76 61.28 o -6 -4 1 5236.64 5391.91 126.74 o -5 -4 1 4252.51 4445.47 104.99 o -4 -4 1 3396.22 3556.06 111.07 o -3 -4 1 186.23 192.19 23.21 o -2 -4 1 487.26 449.32 25.12 o -1 -4 1 1279.01 1243.66 45.79 o 0 -4 1 8735.55 8943.83 132.86 o 2 -4 1 492.37 690.00 44.69 o 3 -4 1 249.60 257.50 23.38 o 4 -4 1 1100.01 1030.67 44.08 o 5 -4 1 770.49 774.04 56.74 o 6 -4 1 72.31 24.03 32.89 o 7 -4 1 119.45 119.04 48.78 o 8 -4 1 134.58 156.38 69.28 o -8 -3 1 5.77 68.54 68.60 o -7 -3 1 606.62 448.42 75.91 o -6 -3 1 659.63 683.97 67.12 o -5 -3 1 2602.83 2815.01 78.74 o -4 -3 1 6189.15 6421.58 103.92 o -3 -3 1 8704.59 8680.28 234.63 o -2 -3 1 23.93 6.53 10.67 o -1 -3 1 501.76 533.37 20.59 o 0 -3 1 15583.01 17855.19 268.65 o 1 -3 1 527.47 640.33 35.22 o 2 -3 1 3265.24 3371.78 95.22 o 3 -3 1 17537.03 19089.18 390.08 o 4 -3 1 4134.33 4238.68 123.55 o 5 -3 1 1844.63 1848.46 76.41 o 6 -3 1 46.08 8.90 32.47 o 7 -3 1 437.97 448.89 51.27 o 8 -3 1 1005.32 912.82 96.51 o -9 -2 1 6.90 -45.12 73.52 o -8 -2 1 311.62 268.38 78.80 o -7 -2 1 49.53 43.70 58.76 o -6 -2 1 2779.66 2603.78 124.72 o -5 -2 1 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