# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' XYZN file = SHELXL INS file, from DIRDIF output for H01PRR' _shelx_refln_list_code 4 _shelx_F_calc_maximum 229.24 _exptl_crystal_F_000 694.00 _reflns_d_resolution_high 0.8417 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.8760 _cell_length_b 13.7290 _cell_length_c 14.2320 _cell_angle_alpha 81.892 _cell_angle_beta 74.610 _cell_angle_gamma 82.388 _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 1013.45 1311.36 25.29 o 3 0 0 476.76 676.12 22.16 o 4 0 0 16049.85 18643.90 289.48 o 5 0 0 46.26 65.23 36.60 o 6 0 0 2151.11 2263.24 89.93 o 7 0 0 249.64 271.07 67.53 o 8 0 0 4249.82 4233.90 305.77 o 9 0 0 426.31 218.86 106.94 o 10 0 0 1120.69 1231.69 170.22 o -10 1 0 446.70 458.79 142.24 o -9 1 0 910.22 652.75 119.67 o -8 1 0 2513.61 2462.94 199.28 o -7 1 0 1602.64 1467.05 82.77 o -6 1 0 1591.80 1629.18 63.54 o -5 1 0 5769.77 6161.26 114.12 o -4 1 0 5180.72 5715.86 93.18 o -3 1 0 13340.58 16453.87 253.45 o -2 1 0 4129.40 4758.24 84.52 o 2 1 0 109.79 167.41 19.11 o 3 1 0 10191.27 11359.44 170.89 o 4 1 0 1269.46 1350.63 33.11 o 5 1 0 13436.46 15182.58 235.04 o 6 1 0 217.03 130.79 50.20 o 7 1 0 1800.93 1808.93 105.62 o 8 1 0 5.67 -68.13 101.34 o 9 1 0 3384.18 3000.88 133.18 o 10 1 0 0.69 42.04 131.85 o -9 2 0 1326.23 1488.73 154.61 o -8 2 0 594.42 497.65 92.05 o -7 2 0 4270.90 4402.61 135.75 o -6 2 0 719.11 862.30 54.08 o -5 2 0 1413.52 1379.88 91.12 o -4 2 0 1572.32 1624.27 46.98 o -3 2 0 28168.69 35459.51 552.96 o -2 2 0 17313.11 21466.01 345.81 o -1 2 0 5203.26 5693.48 97.67 o 1 2 0 10353.62 12187.17 398.78 o 2 2 0 5595.23 6958.47 142.51 o 3 2 0 3679.05 4570.36 82.33 o 4 2 0 8689.25 11481.65 199.15 o 5 2 0 3472.62 3534.29 64.58 o 6 2 0 2376.40 2426.79 103.49 o 7 2 0 727.31 843.00 65.35 o 8 2 0 2540.95 2448.90 138.14 o 9 2 0 431.76 312.63 116.35 o 10 2 0 1219.76 896.44 137.19 o -9 3 0 6.17 185.27 119.79 o -8 3 0 5024.72 4657.30 149.19 o -7 3 0 2.16 -32.71 69.76 o -6 3 0 2649.79 2807.06 85.22 o -5 3 0 13.97 54.35 37.00 o -4 3 0 6371.28 6759.46 106.67 o -3 3 0 2091.29 2539.31 44.64 o -2 3 0 32055.71 40372.87 662.05 o -1 3 0 5044.07 5799.21 103.78 o 0 3 0 1913.22 2614.57 121.25 o 2 3 0 15428.23 16498.82 360.77 o 3 3 0 2006.10 2317.95 83.42 o 4 3 0 2114.29 2050.05 51.52 o 5 3 0 4073.77 4049.86 107.89 o 6 3 0 3405.35 3491.86 194.18 o 7 3 0 1354.59 1446.58 72.89 o 8 3 0 1086.29 1147.03 87.13 o 9 3 0 1120.91 1076.63 152.70 o 10 3 0 575.89 881.88 217.53 o -9 4 0 1122.28 948.25 122.72 o -8 4 0 235.88 140.75 99.84 o -7 4 0 4462.72 4492.22 168.66 o -6 4 0 14.69 -49.90 67.17 o -5 4 0 5468.95 6134.79 122.30 o -4 4 0 733.06 784.78 28.70 o -3 4 0 20695.96 24600.31 384.07 o -1 4 0 11092.68 11757.88 442.56 o 0 4 0 766.37 855.79 52.08 o 1 4 0 18098.41 18841.25 702.94 o 2 4 0 3090.23 3775.51 119.74 o 3 4 0 4801.08 5987.87 231.16 o 4 4 0 441.61 415.38 27.23 o 5 4 0 8956.77 9623.25 334.44 o 6 4 0 488.82 468.23 52.75 o 7 4 0 2227.11 2213.91 84.14 o 8 4 0 169.69 22.25 82.52 o 9 4 0 754.27 729.46 119.44 o 10 4 0 428.95 302.83 138.66 o -9 5 0 405.61 295.08 154.88 o -8 5 0 774.26 867.45 108.94 o -7 5 0 1563.02 1525.36 90.44 o -6 5 0 2758.25 2619.55 121.77 o -5 5 0 2135.70 2345.49 67.35 o -4 5 0 8623.33 9648.55 149.46 o -3 5 0 2120.93 2350.34 50.25 o -2 5 0 13850.40 16734.25 259.77 o -1 5 0 2239.81 2448.04 78.75 o 0 5 0 10473.02 10486.35 594.67 o 1 5 0 129.80 207.89 42.47 o 2 5 0 19530.00 23809.86 730.01 o 3 5 0 29.81 -19.49 19.49 o 4 5 0 1313.15 1454.03 75.57 o 5 5 0 118.20 56.51 40.70 o 6 5 0 6179.06 5617.88 345.58 o 7 5 0 2.84 18.06 65.31 o 8 5 0 1644.63 1351.76 111.94 o 9 5 0 17.83 82.55 112.63 o -9 6 0 225.39 480.78 199.59 o -8 6 0 546.99 584.67 137.89 o -7 6 0 845.19 1029.68 89.24 o -6 6 0 5579.12 5408.32 139.94 o -5 6 0 2473.68 2763.68 77.12 o -4 6 0 3644.53 4234.25 88.61 o -3 6 0 5691.37 6286.54 120.46 o -2 6 0 8530.02 9016.24 224.59 o -1 6 0 5499.93 6409.01 256.63 o 0 6 0 1667.48 1353.30 99.87 o 1 6 0 8994.50 8902.79 667.01 o 2 6 0 5263.80 5214.41 331.09 o 3 6 0 5086.35 5150.92 283.26 o 4 6 0 1390.34 1437.91 107.27 o 5 6 0 3488.43 3086.22 226.61 o 6 6 0 914.93 979.66 87.90 o 7 6 0 1952.60 1898.22 152.95 o 8 6 0 183.38 330.56 103.61 o 9 6 0 599.35 644.70 137.98 o -8 7 0 12.13 -93.61 138.20 o -7 7 0 2894.48 2874.19 209.22 o -6 7 0 111.99 295.07 119.01 o -5 7 0 5047.43 5483.00 180.10 o -4 7 0 366.75 383.72 52.02 o -3 7 0 7789.30 8571.13 157.42 o -2 7 0 543.10 473.02 36.40 o -1 7 0 6534.99 6220.44 285.39 o 0 7 0 4476.05 4587.86 430.92 o 1 7 0 1333.95 1389.97 100.57 o 2 7 0 1449.72 1196.89 157.68 o 3 7 0 5377.83 5889.58 360.92 o 4 7 0 1542.32 1397.83 120.07 o 5 7 0 2394.75 1961.02 200.79 o 6 7 0 1296.13 1178.16 155.96 o 7 7 0 1440.56 1584.99 136.33 o 8 7 0 497.50 635.65 110.91 o 9 7 0 169.57 331.87 141.92 o -8 8 0 733.26 477.36 157.35 o -7 8 0 104.33 -15.14 119.43 o -6 8 0 5557.47 5787.26 211.13 o -5 8 0 149.72 67.16 50.46 o -4 8 0 2063.68 2374.38 132.07 o -3 8 0 52.03 17.64 32.89 o -2 8 0 6730.56 7494.53 189.48 o -1 8 0 451.39 486.79 40.82 o 0 8 0 3656.43 3854.66 253.60 o 1 8 0 2.85 -4.73 18.03 o 2 8 0 4224.03 3490.45 284.72 o 3 8 0 334.16 280.69 31.23 o 4 8 0 3336.40 3307.09 253.14 o 5 8 0 227.99 374.65 64.29 o 6 8 0 1885.90 1882.44 120.54 o 7 8 0 271.25 292.89 91.14 o 8 8 0 549.62 479.39 158.19 o 9 8 0 60.32 85.75 173.12 o -7 9 0 1002.33 1169.22 145.80 o -6 9 0 994.02 999.08 112.24 o -5 9 0 3911.24 4417.76 181.09 o -4 9 0 1067.81 936.45 105.03 o -3 9 0 952.60 1149.37 58.20 o -2 9 0 194.23 243.29 63.37 o -1 9 0 4129.20 3564.00 226.80 o 0 9 0 60.05 56.86 25.52 o 1 9 0 1593.88 1472.48 75.24 o 2 9 0 84.63 63.78 34.63 o 3 9 0 4905.72 4569.38 400.99 o 4 9 0 8.83 -56.23 56.23 o 5 9 0 1425.60 1418.40 168.29 o 6 9 0 0.11 -51.81 92.17 o 7 9 0 1077.61 1294.96 110.90 o 8 9 0 15.29 19.40 229.81 o -7 10 0 655.82 760.26 308.41 o -6 10 0 239.58 388.90 120.59 o -5 10 0 2460.99 2635.95 132.09 o -4 10 0 2172.93 2293.26 119.05 o -3 10 0 847.14 877.09 76.04 o -2 10 0 1099.02 1058.61 95.09 o -1 10 0 1146.94 1049.91 130.75 o 0 10 0 1932.48 1694.15 147.49 o 1 10 0 816.29 827.84 52.75 o 2 10 0 1082.76 1223.73 128.78 o 3 10 0 477.93 393.78 52.47 o 4 10 0 2311.06 2328.44 268.90 o 5 10 0 94.47 178.71 111.05 o 6 10 0 527.77 672.86 178.43 o 7 10 0 51.88 205.15 136.11 o 8 10 0 670.70 706.83 461.44 o -6 11 0 565.73 519.77 143.78 o -5 11 0 223.28 75.57 112.65 o -4 11 0 3100.98 3477.86 154.04 o -3 11 0 266.18 344.86 77.18 o -2 11 0 790.42 811.85 143.42 o -1 11 0 322.06 323.86 69.98 o 0 11 0 2489.23 2672.06 104.28 o 1 11 0 963.06 879.83 66.16 o 2 11 0 790.83 906.32 65.10 o 3 11 0 619.70 616.39 51.90 o 4 11 0 692.42 636.64 190.66 o 5 11 0 657.19 601.05 105.75 o 6 11 0 165.30 -72.98 254.94 o 7 11 0 171.22 288.68 338.49 o 8 11 0 254.22 771.98 257.31 o -6 12 0 39.21 -160.38 160.38 o -5 12 0 1196.44 1317.01 143.97 o -4 12 0 11.57 -15.58 112.92 o -3 12 0 1782.70 1819.13 110.11 o -2 12 0 2.74 -36.56 79.59 o -1 12 0 1126.98 795.94 72.53 o 0 12 0 70.62 -11.44 181.96 o 1 12 0 2201.72 2360.47 232.92 o 2 12 0 10.84 31.86 114.09 o 3 12 0 551.76 638.14 158.17 o 4 12 0 172.85 192.77 115.93 o 5 12 0 790.78 530.51 139.02 o 6 12 0 23.54 27.09 301.32 o 7 12 0 218.34 488.59 244.05 o -5 13 0 70.13 55.63 264.95 o -4 13 0 949.85 859.45 160.78 o -3 13 0 127.18 146.88 117.11 o -2 13 0 560.39 556.88 199.15 o -1 13 0 116.84 47.00 175.65 o 0 13 0 1387.28 1274.31 198.41 o 1 13 0 58.71 19.67 167.73 o 2 13 0 621.55 483.87 225.62 o 3 13 0 0.41 -119.04 119.04 o 4 13 0 468.39 284.81 233.17 o 5 13 0 0.10 316.26 207.83 o 6 13 0 354.72 12.17 150.91 o -4 14 0 259.98 -296.13 296.13 o -3 14 0 476.46 39.58 286.11 o -2 14 0 295.43 449.76 241.70 o -1 14 0 212.92 295.76 226.24 o 0 14 0 210.63 -137.18 206.82 o 1 14 0 675.50 125.06 206.94 o 2 14 0 80.70 280.29 231.93 o 4 14 0 71.03 270.58 188.67 o 5 14 0 246.82 443.93 227.79 o -2 15 0 112.60 414.63 272.13 o -1 15 0 260.63 376.90 229.45 o 0 15 0 92.88 460.27 273.12 o 1 15 0 202.04 149.79 290.93 o 4 15 0 65.82 -352.78 352.78 o 0 16 0 154.36 -72.98 316.78 o -4 -15 1 136.46 -307.51 307.51 o 0 -15 1 410.58 452.72 261.99 o 1 -15 1 11.46 695.79 276.46 o 2 -15 1 414.63 228.71 305.28 o -5 -14 1 73.91 346.20 236.35 o -4 -14 1 151.27 -80.44 198.45 o -1 -14 1 384.91 506.66 212.14 o 0 -14 1 363.71 267.43 211.64 o 1 -14 1 213.53 417.59 209.91 o 2 -14 1 314.04 850.03 244.05 o 3 -14 1 510.12 575.31 273.37 o 4 -14 1 186.26 22.27 284.13 o -6 -13 1 9.13 6.54 233.90 o -5 -13 1 362.67 41.11 195.06 o -4 -13 1 3.76 -38.35 253.45 o -3 -13 1 455.62 435.20 147.50 o -2 -13 1 62.94 69.52 173.54 o -1 -13 1 1081.15 986.35 181.21 o 0 -13 1 152.06 104.03 189.38 o 1 -13 1 307.79 542.03 165.38 o 2 -13 1 79.43 308.00 178.99 o 3 -13 1 817.83 775.94 237.12 o 4 -13 1 276.24 68.28 259.27 o 5 -13 1 328.06 257.16 271.88 o -7 -12 1 4.67 -158.27 264.21 o -6 -12 1 203.19 354.02 320.25 o -5 -12 1 44.75 348.74 183.05 o -4 -12 1 720.96 720.28 156.07 o -3 -12 1 13.01 -21.19 103.71 o -2 -12 1 818.65 948.43 160.98 o -1 -12 1 2.79 -92.73 92.73 o 0 -12 1 1909.96 2331.78 203.85 o 1 -12 1 7.02 141.26 137.18 o 2 -12 1 450.28 359.81 97.45 o 3 -12 1 1.80 19.99 87.86 o 4 -12 1 1665.39 1668.85 144.95 o 5 -12 1 94.27 -91.53 128.00 o 6 -12 1 403.02 410.22 202.49 o -7 -11 1 202.06 282.65 216.52 o -6 -11 1 127.48 -41.77 256.17 o -5 -11 1 354.19 557.03 157.47 o -4 -11 1 286.16 145.64 102.35 o -3 -11 1 1457.10 1451.15 216.93 o -2 -11 1 131.98 135.32 60.95 o -1 -11 1 908.04 698.35 89.78 o 0 -11 1 375.62 450.24 57.32 o 1 -11 1 2356.44 2298.37 154.32 o 2 -11 1 64.79 66.62 56.36 o 3 -11 1 1015.07 1207.54 98.30 o 4 -11 1 138.32 8.16 87.60 o 5 -11 1 1942.01 2127.71 165.25 o 6 -11 1 58.58 110.43 149.53 o -8 -10 1 84.57 -164.91 252.09 o -7 -10 1 358.67 624.67 362.92 o -6 -10 1 79.35 13.81 140.31 o -5 -10 1 652.26 450.33 92.95 o -4 -10 1 1345.81 1494.21 199.42 o -3 -10 1 1457.06 1259.18 116.11 o -2 -10 1 959.85 1027.35 136.80 o -1 -10 1 418.44 399.45 48.14 o 0 -10 1 1553.34 1460.53 69.42 o 1 -10 1 1965.65 1725.74 164.28 o 2 -10 1 1689.17 1673.66 98.36 o 3 -10 1 678.96 800.13 75.15 o 4 -10 1 2628.67 2790.81 217.41 o 5 -10 1 759.19 755.79 100.37 o 6 -10 1 1512.49 1471.37 201.29 o 7 -10 1 309.13 232.05 153.33 o -8 -9 1 527.36 515.53 156.35 o -7 -9 1 6.92 282.86 149.42 o -6 -9 1 930.80 1029.07 90.42 o -5 -9 1 9.31 94.63 66.76 o -4 -9 1 1636.04 1728.22 98.62 o -3 -9 1 504.66 373.40 36.17 o -2 -9 1 2268.00 2128.26 129.16 o -1 -9 1 231.01 229.94 36.09 o 0 -9 1 3078.15 2800.01 135.47 o 1 -9 1 1332.72 1181.02 48.17 o 2 -9 1 4630.02 4597.97 333.25 o 3 -9 1 1048.29 1083.00 56.19 o 4 -9 1 1291.68 1150.27 63.60 o 5 -9 1 2836.05 2888.00 124.72 o 6 -9 1 2092.96 2085.50 130.78 o 7 -9 1 168.42 384.39 128.69 o -9 -8 1 153.48 428.97 232.89 o -8 -8 1 88.45 -18.91 137.40 o -7 -8 1 1512.46 1418.01 115.64 o -6 -8 1 142.65 127.79 158.75 o -5 -8 1 1385.71 1261.87 115.71 o -4 -8 1 62.49 24.63 35.34 o -3 -8 1 3497.83 3064.61 213.14 o -2 -8 1 0.04 -18.42 18.42 o -1 -8 1 2996.05 2956.30 127.13 o 0 -8 1 37.51 14.09 24.63 o 1 -8 1 7627.29 7122.97 403.96 o 2 -8 1 544.02 462.04 34.51 o 3 -8 1 3833.30 4239.33 120.95 o 4 -8 1 215.19 187.02 45.18 o 5 -8 1 6307.25 6902.87 250.79 o 6 -8 1 232.06 139.95 92.98 o 7 -8 1 1430.48 1307.68 134.31 o 8 -8 1 121.35 75.01 146.86 o -9 -7 1 170.40 258.84 148.44 o -8 -7 1 416.97 626.37 117.23 o -7 -7 1 1086.69 1171.44 97.31 o -6 -7 1 1687.64 1494.15 212.29 o -5 -7 1 475.30 400.73 50.03 o -4 -7 1 1061.11 1008.15 60.26 o -3 -7 1 930.16 678.42 38.28 o -2 -7 1 4182.60 4008.36 300.99 o -1 -7 1 1798.15 1881.48 65.07 o 0 -7 1 2171.70 2358.21 199.16 o 1 -7 1 12.16 54.14 24.97 o 2 -7 1 13379.20 14608.00 266.85 o 3 -7 1 4.88 -15.86 35.25 o 4 -7 1 2138.91 2520.94 65.00 o 5 -7 1 65.20 142.81 45.87 o 6 -7 1 6418.78 6058.83 161.20 o 7 -7 1 2.34 104.38 130.37 o 8 -7 1 702.61 387.03 138.78 o -9 -6 1 123.93 102.45 145.49 o -8 -6 1 674.85 507.32 135.65 o -7 -6 1 590.93 626.24 85.74 o -6 -6 1 2733.45 2446.65 235.00 o -5 -6 1 1025.12 953.13 51.88 o -4 -6 1 866.89 891.15 45.75 o -3 -6 1 2290.17 2399.60 155.42 o -2 -6 1 6810.44 7099.02 340.11 o -1 -6 1 2402.70 1990.66 98.11 o 0 -6 1 620.50 574.55 55.38 o 1 -6 1 8254.01 7878.46 340.69 o 2 -6 1 3802.55 4366.95 78.85 o 3 -6 1 7011.29 8182.19 151.55 o 4 -6 1 1352.80 1383.26 67.23 o 5 -6 1 2968.48 3305.18 140.07 o 6 -6 1 613.13 735.10 60.97 o 7 -6 1 3068.61 2965.48 116.50 o 8 -6 1 110.17 122.95 120.97 o 9 -6 1 989.07 857.13 178.01 o -9 -5 1 843.49 888.66 155.16 o -8 -5 1 113.80 3.75 156.58 o -7 -5 1 2966.43 3410.22 199.58 o -6 -5 1 202.48 297.65 56.34 o -5 -5 1 3723.22 3210.59 123.55 o -4 -5 1 287.73 214.38 29.45 o -3 -5 1 5951.63 6259.34 196.11 o -2 -5 1 1146.42 881.53 75.79 o -1 -5 1 5060.80 5819.56 360.20 o 0 -5 1 1853.17 1906.28 128.29 o 1 -5 1 4336.45 5296.22 145.77 o 2 -5 1 6418.29 7065.37 118.85 o 3 -5 1 10882.80 12964.84 201.81 o 4 -5 1 4573.62 5556.88 89.44 o 5 -5 1 1948.24 2028.17 61.12 o 6 -5 1 2342.44 2211.58 75.95 o 7 -5 1 1719.10 1518.52 89.73 o 8 -5 1 1183.02 971.52 105.68 o 9 -5 1 362.96 30.58 156.31 o -9 -4 1 160.78 284.59 109.21 o -8 -4 1 1462.13 1393.49 95.48 o -7 -4 1 9.10 16.70 91.41 o -6 -4 1 3926.95 3901.69 258.62 o -5 -4 1 151.59 127.45 32.28 o -4 -4 1 2943.21 3018.21 120.45 o -3 -4 1 13.56 25.48 18.45 o -2 -4 1 28462.08 31092.46 1656.21 o -1 -4 1 894.21 1029.90 38.75 o 0 -4 1 18848.55 18341.29 823.20 o 1 -4 1 583.76 833.71 28.68 o 2 -4 1 19516.60 23074.72 342.44 o 3 -4 1 1467.62 1636.43 37.31 o 4 -4 1 7349.06 8093.55 170.52 o 5 -4 1 579.01 561.03 65.04 o 6 -4 1 3253.46 3287.83 133.18 o 7 -4 1 1068.58 1021.08 75.37 o 8 -4 1 3623.54 3378.25 251.72 o 9 -4 1 178.23 -45.31 123.19 o -9 -3 1 1303.30 1497.53 138.80 o -8 -3 1 682.64 639.42 122.76 o -7 -3 1 1716.35 1566.96 93.17 o -6 -3 1 1379.84 1339.35 58.81 o -5 -3 1 6974.38 6920.72 140.84 o -4 -3 1 2161.06 2227.55 63.62 o -3 -3 1 1191.33 1374.54 47.77 o -2 -3 1 1844.39 1941.18 48.77 o -1 -3 1 18917.70 19368.03 264.60 o 0 -3 1 744.38 1189.09 43.38 o 1 -3 1 25747.20 30620.44 487.90 o 2 -3 1 114.95 262.92 18.75 o 3 -3 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