# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_jqq1 _shelx_title ' jHH1 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 438.86 _exptl_crystal_F_000 1248.00 _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 7299.56 8141.22 148.24 o 2 0 0 1143.31 1197.60 42.56 o 3 0 0 2752.42 3068.71 73.88 o 4 0 0 3072.73 3336.97 83.92 o 5 0 0 17269.05 17970.18 344.53 o 6 0 0 1356.11 1456.29 57.38 o 7 0 0 853.94 818.40 46.62 o 8 0 0 325.48 299.82 34.43 o 9 0 0 9940.95 9801.94 232.16 o 10 0 0 3718.65 3514.61 120.98 o 11 0 0 1265.56 1406.56 78.66 o 12 0 0 64.29 144.89 40.65 o 13 0 0 179.73 121.94 41.84 o -13 1 0 123.76 115.00 42.80 o -12 1 0 1125.52 1161.26 78.18 o -11 1 0 669.76 627.37 57.14 o -10 1 0 193.99 216.61 38.49 o -9 1 0 80.61 114.76 31.32 o -8 1 0 36.47 20.56 24.63 o -7 1 0 7415.83 7663.52 182.42 o -6 1 0 5368.85 5267.13 132.69 o -5 1 0 156.23 255.11 27.50 o -4 1 0 2111.16 2155.63 65.03 o -3 1 0 779.44 867.42 37.06 o -2 1 0 415.79 409.32 28.21 o -1 1 0 717.60 782.54 34.91 o 0 1 0 421.92 383.74 24.63 o 1 1 0 1743.15 1899.32 45.91 o 2 1 0 3721.22 4088.90 87.27 o 3 1 0 20143.19 22314.19 402.87 o 4 1 0 6513.90 6938.13 145.13 o 5 1 0 221.96 232.16 25.10 o 6 1 0 734.68 732.09 40.17 o 7 1 0 2156.43 2078.88 73.40 o 8 1 0 79.00 108.55 26.30 o 9 1 0 7.26 54.51 26.54 o 10 1 0 7.26 41.84 28.21 o 11 1 0 1554.96 1720.96 84.64 o 12 1 0 6482.24 6366.46 189.84 o 13 1 0 17.47 -31.08 32.28 o -12 2 0 31.28 45.91 37.54 o -11 2 0 1720.04 1800.82 93.24 o -10 2 0 80.03 113.33 35.39 o -9 2 0 328.94 405.97 43.99 o -8 2 0 953.29 978.59 58.10 o -7 2 0 464.04 490.13 40.65 o -6 2 0 69.11 90.61 24.87 o -5 2 0 37574.68 37918.82 695.27 o -4 2 0 256.40 209.20 25.82 o -3 2 0 7.58 43.99 20.80 o -2 2 0 1942.31 2050.91 57.62 o -1 2 0 29308.65 29774.72 528.63 o 0 2 0 19861.59 19305.73 345.96 o 1 2 0 328.87 280.69 31.80 o 2 2 0 25.75 4.06 22.95 o 3 2 0 1507.70 1643.74 48.54 o 4 2 0 15750.02 16564.81 311.29 o 5 2 0 1048.75 1213.86 47.10 o 6 2 0 12361.87 12119.43 247.46 o 7 2 0 479.08 538.19 37.54 o 8 2 0 1042.93 1109.61 55.23 o 9 2 0 399.83 453.79 41.12 o 10 2 0 4759.45 4484.59 136.76 o 11 2 0 2136.48 1984.92 56.90 o 12 2 0 42.53 65.27 34.67 o 13 2 0 119.70 112.61 39.45 o -12 3 0 79.98 122.65 43.04 o -11 3 0 7573.80 7706.08 220.44 o -10 3 0 2.82 20.08 32.28 o -9 3 0 681.43 733.29 56.43 o -8 3 0 1186.78 1079.49 62.88 o -7 3 0 2881.69 3041.69 102.33 o -6 3 0 1628.06 1712.12 69.81 o -5 3 0 379.58 390.19 33.95 o -4 3 0 2212.09 2244.81 72.44 o -3 3 0 1405.52 1373.09 51.64 o -2 3 0 1859.27 1770.22 55.95 o -1 3 0 18003.13 17766.47 328.75 o 0 3 0 17736.03 17358.35 244.11 o 1 3 0 32017.47 31639.38 562.34 o 2 3 0 557.59 580.75 31.08 o 3 3 0 2858.71 3037.63 75.55 o 4 3 0 3646.26 3874.92 93.72 o 5 3 0 102.00 118.83 21.76 o 6 3 0 7307.39 7313.26 164.02 o 7 3 0 54.76 28.21 20.80 o 8 3 0 1345.40 1369.02 61.21 o 9 3 0 4371.43 4442.75 129.11 o 10 3 0 60.79 24.15 26.30 o 11 3 0 3.72 14.35 28.21 o 12 3 0 285.75 317.75 45.43 o 13 3 0 5.22 70.29 36.82 o -11 4 0 757.91 824.38 69.57 o -10 4 0 604.56 590.07 58.10 o -9 4 0 3231.32 3040.26 116.44 o -8 4 0 858.85 870.52 59.06 o -7 4 0 319.81 326.12 38.97 o -6 4 0 856.94 795.45 50.21 o -5 4 0 214.44 257.26 31.56 o -4 4 0 23.33 49.97 22.24 o -3 4 0 1531.67 1534.00 57.86 o -2 4 0 899.98 941.77 43.04 o -1 4 0 9854.46 9210.43 187.68 o 0 4 0 176342.91 166683.13 2885.81 o 1 4 0 72767.21 71859.19 1009.67 o 2 4 0 4189.98 4516.39 103.05 o 3 4 0 184.78 233.35 25.10 o 4 4 0 877.48 898.98 40.88 o 5 4 0 8825.52 8985.69 190.31 o 6 4 0 3336.03 3450.53 96.11 o 7 4 0 665.36 660.60 41.36 o 8 4 0 3.56 31.56 22.47 o 9 4 0 14697.58 14339.61 307.47 o 10 4 0 1096.01 1201.18 65.03 o 11 4 0 948.15 1000.35 63.60 o 12 4 0 156.98 225.46 41.36 o 13 4 0 563.21 449.97 53.32 o -11 5 0 64.68 158.99 45.19 o -10 5 0 20.58 49.49 37.30 o -9 5 0 52.54 42.08 33.95 o -8 5 0 45.60 62.64 32.04 o -7 5 0 7125.41 7689.82 198.92 o -6 5 0 3633.82 3581.32 115.24 o -5 5 0 6188.61 6226.36 159.71 o -4 5 0 2049.63 2065.49 75.55 o -3 5 0 3395.20 3357.77 97.07 o -2 5 0 6053.55 5853.14 138.43 o -1 5 0 1.42 -16.26 19.61 o 0 5 0 3335.43 3046.23 82.72 o 1 5 0 5791.05 5529.89 125.52 o 2 5 0 1967.56 1895.74 60.49 o 3 5 0 305.93 646.50 36.34 o 4 5 0 2027.13 2202.01 68.86 o 5 5 0 148.06 141.06 24.39 o 6 5 0 456.38 439.21 34.19 o 7 5 0 8.54 10.76 21.04 o 8 5 0 260.13 254.15 32.04 o 9 5 0 704.09 761.50 50.45 o 10 5 0 415.26 368.44 40.88 o 11 5 0 367.15 400.71 44.95 o 12 5 0 3099.78 3075.88 119.07 o 13 5 0 719.88 713.20 62.64 o -10 6 0 1.04 19.13 36.82 o -9 6 0 42.74 125.52 40.17 o -8 6 0 454.08 469.09 50.93 o -7 6 0 53.39 53.08 30.84 o -6 6 0 1090.64 1174.41 65.51 o -5 6 0 3910.95 3819.45 119.07 o -4 6 0 2977.99 2887.48 96.11 o -3 6 0 4078.76 3872.29 111.42 o -2 6 0 154.84 147.76 26.30 o -1 6 0 89.40 132.46 16.02 o 0 6 0 20626.96 19729.87 379.20 o 1 6 0 872.30 997.24 45.67 o 2 6 0 1089.27 1042.43 46.62 o 3 6 0 52.30 17.21 20.32 o 4 6 0 40.96 4.78 20.08 o 5 6 0 38701.18 39762.67 728.98 o 6 6 0 6041.15 6142.68 150.87 o 7 6 0 215.67 248.41 31.08 o 8 6 0 79.06 109.50 27.73 o 9 6 0 2406.10 2241.94 87.51 o 10 6 0 3037.15 2880.31 105.44 o 11 6 0 500.32 479.37 48.30 o 12 6 0 196.17 259.17 43.28 o 13 6 0 98.26 140.82 40.17 o -10 7 0 556.70 532.93 62.16 o -9 7 0 1.02 21.52 36.34 o -8 7 0 1168.12 1087.86 73.64 o -7 7 0 1347.82 1599.98 83.20 o -6 7 0 1318.25 1353.96 73.16 o -5 7 0 1681.28 1812.53 80.81 o -4 7 0 443.59 418.41 40.88 o -3 7 0 4844.79 4689.73 131.50 o -2 7 0 10305.59 10138.81 225.94 o -1 7 0 4636.63 3998.05 111.89 o 0 7 0 1990.56 1952.64 70.05 o 1 7 0 436.59 431.08 34.67 o 2 7 0 1242.23 1111.53 51.17 o 3 7 0 4129.25 3978.92 108.07 o 4 7 0 390.08 370.35 33.23 o 5 7 0 611.48 586.49 40.41 o 6 7 0 290.61 296.71 32.99 o 7 7 0 567.67 658.69 45.43 o 8 7 0 1232.38 1353.24 65.99 o 9 7 0 299.94 344.05 39.69 o 10 7 0 327.80 320.14 40.88 o 11 7 0 994.28 927.67 63.84 o 12 7 0 993.77 1031.67 70.53 o 13 7 0 168.38 200.60 43.51 o -9 8 0 180.88 203.46 47.34 o -8 8 0 1390.12 1305.67 83.20 o -7 8 0 1170.19 1121.09 73.88 o -6 8 0 312.73 337.83 44.95 o -5 8 0 5800.52 6010.46 170.95 o -4 8 0 111.27 140.11 32.99 o -3 8 0 1016.93 959.46 57.14 o -2 8 0 439.46 382.54 38.25 o -1 8 0 50.74 48.06 24.63 o 0 8 0 40928.11 39418.86 732.33 o 1 8 0 6102.02 5560.73 142.50 o 2 8 0 1845.81 1798.91 69.57 o 3 8 0 5.88 -16.26 20.80 o 4 8 0 212.19 184.58 29.17 o 5 8 0 1787.54 1800.82 71.97 o 6 8 0 40.09 35.39 24.39 o 7 8 0 7.84 -15.78 23.19 o 8 8 0 28.18 34.91 26.78 o 9 8 0 265.13 238.85 37.06 o 10 8 0 103.84 126.48 34.19 o 11 8 0 5093.19 4755.48 153.26 o 12 8 0 2188.56 2152.28 101.61 o 13 8 0 259.87 277.10 47.82 o -8 9 0 1552.67 1589.94 94.20 o -7 9 0 9.11 30.36 36.58 o -6 9 0 15076.68 15313.18 353.61 o -5 9 0 4496.12 4579.27 148.47 o -4 9 0 316.41 300.77 41.36 o -3 9 0 421.02 381.35 42.80 o -2 9 0 4475.58 4317.23 131.26 o -1 9 0 761.29 674.47 48.54 o 0 9 0 221.00 173.82 30.84 o 1 9 0 2135.80 2093.23 80.33 o 2 9 0 2223.38 2119.76 80.33 o 3 9 0 38.63 54.99 25.10 o 4 9 0 458.13 392.11 38.02 o 5 9 0 2141.14 2196.99 83.92 o 6 9 0 1370.35 1441.23 68.62 o 7 9 0 1535.45 1664.54 75.79 o 8 9 0 583.28 553.97 48.06 o 9 9 0 17.49 36.34 29.41 o 10 9 0 608.78 553.25 52.12 o 11 9 0 1759.17 1816.12 91.57 o 12 9 0 9670.15 9374.68 250.57 o 13 9 0 1538.06 1624.13 93.48 o -7 10 0 181.33 247.70 48.77 o -6 10 0 506.11 645.06 62.16 o -5 10 0 5278.51 5178.43 166.41 o -4 10 0 2360.05 2309.36 100.66 o -3 10 0 76.30 21.04 29.65 o -2 10 0 24.82 5.98 27.73 o -1 10 0 171.91 210.40 35.86 o 0 10 0 6.15 -66.71 22.24 < 1 10 0 98.96 110.46 30.13 o 2 10 0 1114.92 1087.38 60.25 o 3 10 0 152.03 176.93 32.52 o 4 10 0 44.04 32.76 26.54 o 5 10 0 888.77 739.50 51.88 o 6 10 0 4596.24 4388.72 134.37 o 7 10 0 4051.07 4088.90 130.78 o 8 10 0 41.44 33.71 29.41 o 9 10 0 59.50 56.19 32.04 o 10 10 0 996.55 890.85 65.27 o 11 10 0 355.07 445.90 53.08 o 12 10 0 1952.20 2055.45 103.29 o 13 10 0 4.08 30.36 37.54 o -6 11 0 449.27 459.29 57.62 o -5 11 0 61.86 47.10 37.54 o -4 11 0 271.29 252.24 44.95 o -3 11 0 298.78 367.24 47.34 o -2 11 0 1238.28 1259.52 73.40 o -1 11 0 17.33 21.28 29.17 o 0 11 0 1733.53 1658.32 79.86 o 1 11 0 334.30 345.96 41.60 o 2 11 0 1070.94 970.70 60.49 o 3 11 0 5176.62 5065.10 148.95 o 4 11 0 967.77 1083.31 63.84 o 5 11 0 340.50 281.41 39.45 o 6 11 0 365.00 397.61 44.47 o 7 11 0 3577.96 3550.47 123.85 o 8 11 0 0.02 1.20 29.41 o 9 11 0 839.75 747.87 60.97 o 10 11 0 0.46 -32.04 31.08 o 11 11 0 59.09 31.08 35.86 o 12 11 0 85.71 174.06 44.71 o -5 12 0 539.37 432.03 56.90 o -4 12 0 1446.10 1518.22 89.66 o -3 12 0 9.92 -75.55 29.41 o -2 12 0 150.54 57.14 35.15 o -1 12 0 408.17 384.22 47.82 o 0 12 0 671.00 595.09 54.03 o 1 12 0 507.57 511.41 50.21 o 2 12 0 42.68 63.84 31.56 o 3 12 0 73.86 50.69 30.84 o 4 12 0 26.05 43.51 30.60 o 5 12 0 399.82 502.80 49.73 o 6 12 0 172.57 179.56 38.02 o 7 12 0 1214.80 1162.69 71.97 o 8 12 0 54.23 -34.43 29.65 o 9 12 0 20.31 -12.43 32.52 o 10 12 0 6193.99 5950.93 186.97 o 11 12 0 6346.60 6129.29 194.62 o 12 12 0 1772.03 1962.20 105.92 o -4 13 0 205.56 272.32 50.93 o -3 13 0 835.95 843.75 70.53 o -2 13 0 864.79 914.99 71.25 o -1 13 0 10.23 -8.37 33.23 o 0 13 0 18.32 -33.95 30.36 o 1 13 0 23.50 4.30 31.80 o 2 13 0 982.37 1051.04 69.81 o 3 13 0 10897.54 10889.31 269.45 o 4 13 0 10.53 12.19 31.32 o 5 13 0 186.60 201.79 41.12 o 6 13 0 137.84 138.19 38.73 o 7 13 0 238.24 256.78 44.71 o 8 13 0 2693.08 2872.42 120.50 o 9 13 0 273.83 274.00 48.30 o 10 13 0 0.24 68.86 39.45 o 11 13 0 54.22 82.01 41.60 o -3 14 0 39.10 85.12 42.56 o -2 14 0 617.28 619.96 64.31 o -1 14 0 263.64 251.52 48.30 o 0 14 0 505.37 698.62 64.55 o 1 14 0 21.22 -17.93 33.47 o 2 14 0 115.49 71.01 37.54 o 3 14 0 142.76 205.38 43.75 o 4 14 0 192.06 202.03 43.75 o 5 14 0 1583.89 1663.34 90.85 o 6 14 0 3056.21 3483.53 135.09 o 7 14 0 1095.42 1102.92 77.23 o 8 14 0 0.25 16.02 36.34 o 9 14 0 26.53 -36.10 33.95 o 10 14 0 43.62 30.36 38.97 o -1 15 0 31.99 -14.11 36.58 o 0 15 0 481.92 760.06 69.57 o 1 15 0 14.36 -19.13 34.91 o 2 15 0 374.43 407.65 54.99 o 3 15 0 643.48 797.60 68.86 o 4 15 0 0.76 -13.63 34.67 o 5 15 0 12.08 -28.45 33.95 o 6 15 0 3.13 53.08 38.73 o 7 15 0 264.92 377.04 54.51 o 8 15 0 3337.08 3590.88 145.37 o 2 16 0 6.19 38.49 39.93 o 3 16 0 737.25 820.55 72.92 o 4 16 0 274.99 216.38 48.77 o 5 16 0 11.08 46.14 40.17 o 6 16 0 200.01 191.75 48.06 o -5 -16 1 627.91 677.34 67.90 o -4 -16 1 112.12 141.78 45.19 o -3 -16 1 707.01 659.41 67.18 o -8 -15 1 2.48 75.79 41.36 o -7 -15 1 118.04 131.98 43.75 o -6 -15 1 2.70 -38.25 33.47 o -5 -15 1 50.31 62.88 39.21 o -4 -15 1 48.27 10.76 36.10 o -3 -15 1 459.75 462.16 56.90 o -2 -15 1 82.25 126.24 42.56 o -1 -15 1 22.47 50.45 38.97 o 0 -15 1 1238.24 1579.42 94.92 o 1 -15 1 133.56 175.73 47.10 o -10 -14 1 1382.34 1495.02 93.72 o -9 -14 1 75.18 53.32 39.21 o -8 -14 1 195.75 217.81 46.62 o -7 -14 1 330.21 303.88 49.49 o -6 -14 1 7776.73 8355.21 232.87 o -5 -14 1 819.15 751.46 64.79 o -4 -14 1 0.61 11.24 34.43 o -3 -14 1 61.31 83.20 38.02 o -2 -14 1 170.90 162.58 42.08 o -1 -14 1 3347.09 3490.22 135.32 o 0 -14 1 467.50 471.24 56.43 o 1 -14 1 234.90 262.52 48.54 o 2 -14 1 520.85 715.83 67.66 o 3 -14 1 100.37 158.04 46.14 o -11 -13 1 257.42 318.23 53.08 o -10 -13 1 273.24 465.03 57.38 o -9 -13 1 0.90 -14.11 33.95 o -8 -13 1 691.03 690.49 62.64 o -7 -13 1 166.68 123.37 38.97 o -6 -13 1 164.56 166.88 40.17 o -5 -13 1 661.01 721.81 60.49 o -4 -13 1 358.22 332.81 46.14 o -3 -13 1 420.37 426.53 49.49 o -2 -13 1 80.10 113.09 37.06 o -1 -13 1 494.51 587.92 56.19 o 0 -13 1 121.71 99.70 37.54 o 1 -13 1 22.79 -0.96 33.71 o 2 -13 1 481.40 601.31 60.73 o 3 -13 1 232.29 234.55 47.58 o 4 -13 1 991.04 1090.25 80.57 o -11 -12 1 7908.27 8385.57 239.09 o -10 -12 1 320.87 293.84 48.54 o -9 -12 1 535.46 543.21 56.66 o -8 -12 1 284.67 291.21 45.43 o -7 -12 1 134.18 122.41 36.58 o -6 -12 1 2971.08 3055.08 115.96 o -5 -12 1 511.87 554.69 51.64 o -4 -12 1 254.64 299.82 41.84 o -3 -12 1 159.71 102.57 33.47 o -2 -12 1 499.14 505.91 49.49 o -1 -12 1 30.36 213.51 38.97 o 0 -12 1 2528.22 2689.27 108.07 o 1 -12 1 228.97 248.17 42.32 o 2 -12 1 7.26 -19.37 30.84 o 3 -12 1 47.36 46.86 36.34 o 4 -12 1 963.20 965.20 73.40 o 5 -12 1 794.53 751.70 68.62 o -12 -11 1 1013.43 957.79 74.83 o -11 -11 1 162.94 269.45 47.58 o -10 -11 1 2.85 -32.52 31.08 o -9 -11 1 881.53 859.29 64.55 o -8 -11 1 659.59 592.22 53.80 o -7 -11 1 744.10 802.62 58.82 o -6 -11 1 40.74 8.37 27.97 o -5 -11 1 1749.94 1902.91 84.88 o -4 -11 1 110.96 141.30 33.47 o -3 -11 1 522.11 564.73 48.54 o -2 -11 1 1.06 -77.94 22.47 < -1 -11 1 222.23 271.61 38.97 o 0 -11 1 19422.17 18152.12 387.80 o 1 -11 1 2720.29 2654.13 104.48 o 2 -11 1 1643.18 1650.67 83.20 o 3 -11 1 408.16 460.49 50.69 o 4 -11 1 18.22 -34.43 30.60 o 5 -11 1 45.72 63.84 38.25 o 6 -11 1 1004.69 1124.91 80.33 o 7 -11 1 32.96 27.26 39.45 o -12 -10 1 755.90 749.07 66.23 o -11 -10 1 301.17 300.06 47.34 o -10 -10 1 2.40 21.76 32.04 o -9 -10 1 450.16 370.83 45.67 o -8 -10 1 1245.41 1375.24 73.88 o -7 -10 1 13.46 46.62 29.17 o -6 -10 1 1078.51 1015.65 60.97 o -5 -10 1 3378.16 3350.36 112.13 o -4 -10 1 199.42 187.21 33.23 o -3 -10 1 444.14 416.49 41.12 o -2 -10 1 417.69 327.79 38.25 o -1 -10 1 1569.53 1368.31 67.90 o 0 -10 1 4827.40 4604.14 137.24 o 1 -10 1 498.74 439.92 44.23 o 2 -10 1 1613.38 1629.63 78.66 o 3 -10 1 195.14 201.55 37.78 o 4 -10 1 3188.71 3366.37 123.85 o 5 -10 1 291.19 284.04 45.67 o 6 -10 1 219.65 152.78 42.32 o 7 -10 1 96.80 68.86 39.93 o 8 -10 1 48.08 81.29 42.56 o -13 -9 1 2808.88 2698.36 121.46 o -12 -9 1 38.07 35.39 35.39 o -11 -9 1 0.18 33.95 33.71 o -10 -9 1 17.82 19.37 30.60 o -9 -9 1 0.64 -0.72 27.50 o -8 -9 1 2836.76 2795.91 103.76 o -7 -9 1 604.30 642.43 49.25 o -6 -9 1 213.15 284.76 36.34 o -5 -9 1 8619.02 8676.07 206.81 o -4 -9 1 1608.42 1618.63 70.05 o -3 -9 1 1.09 31.08 24.15 o -2 -9 1 516.99 513.56 41.36 o -1 -9 1 1713.95 1750.37 72.92 o 0 -9 1 76.77 44.71 25.58 o 1 -9 1 562.56 540.58 44.71 o 2 -9 1 3.18 4.78 25.82 o 3 -9 1 258.33 241.48 37.54 o 4 -9 1 90.04 94.68 32.76 o 5 -9 1 853.84 937.23 64.79 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