# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2008sjc0017 _shelx_title ' 2008sjc0017 in P1 New: P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 201.15 _exptl_crystal_F_000 708.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.9136 _cell_length_b 12.5634 _cell_length_c 12.8377 _cell_angle_alpha 109.770 _cell_angle_beta 111.154 _cell_angle_gamma 101.671 _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 2233.60 1920.78 37.49 o 3 0 0 226.08 373.10 11.61 o 4 0 0 5635.68 5297.16 83.67 o 5 0 0 9573.47 9708.14 130.93 o 6 0 0 4171.72 4149.90 72.43 o 7 0 0 4443.19 4324.14 73.20 o 8 0 0 1856.28 1949.18 43.47 o 9 0 0 2.76 15.76 9.21 o 10 0 0 496.10 531.49 29.53 o 11 0 0 498.45 546.05 52.79 o -11 1 0 1995.88 2036.50 83.69 o -10 1 0 2496.75 2625.12 123.01 o -9 1 0 3492.61 3507.84 102.78 o -8 1 0 86.08 119.90 14.90 o -7 1 0 55.80 93.93 8.95 o -6 1 0 1381.96 1566.64 54.94 o -5 1 0 5268.34 5277.51 91.72 o -4 1 0 13496.50 12696.86 234.57 o -3 1 0 599.51 413.04 17.54 o -2 1 0 27621.93 24731.50 652.21 o 2 1 0 25924.77 22964.63 385.20 o 3 1 0 13549.92 11825.92 204.08 o 4 1 0 2228.83 2164.57 40.00 o 5 1 0 1142.88 1003.42 18.12 o 6 1 0 4032.47 3798.58 62.49 o 7 1 0 5939.64 6208.53 109.98 o 8 1 0 8257.17 8613.77 222.84 o 9 1 0 2063.84 2018.75 112.32 o 10 1 0 1108.80 1097.54 50.21 o -11 2 0 1571.83 1620.14 94.15 o -10 2 0 4241.80 4360.30 130.47 o -9 2 0 5812.81 5990.00 147.39 o -8 2 0 6370.97 6496.12 117.73 o -7 2 0 913.30 982.15 21.04 o -6 2 0 968.72 997.40 18.84 o -5 2 0 1857.57 1841.19 34.37 o -4 2 0 8832.57 8168.59 149.63 o -3 2 0 2502.82 2113.30 41.77 o -2 2 0 15254.18 13670.95 279.32 o 1 2 0 526.48 589.81 10.59 o 2 2 0 3452.92 3079.22 45.92 o 3 2 0 10484.67 10025.12 161.78 o 4 2 0 16026.65 15518.82 221.30 o 5 2 0 1826.66 1620.55 26.93 o 6 2 0 455.82 426.06 13.04 o 7 2 0 524.59 523.10 27.53 o 8 2 0 3819.38 3988.20 111.43 o 9 2 0 4674.32 4937.49 155.19 o 10 2 0 2213.70 2136.66 105.33 o -11 3 0 98.00 139.04 23.11 o -10 3 0 2.70 43.39 13.58 o -9 3 0 2876.01 2858.17 75.01 o -8 3 0 4162.67 4220.44 79.66 o -7 3 0 4126.25 4008.56 59.05 o -6 3 0 4308.27 4297.35 67.40 o -5 3 0 1090.40 1094.59 16.59 o -4 3 0 1556.53 1550.23 26.83 o -3 3 0 4987.62 4555.38 96.17 o -2 3 0 23000.18 21169.38 361.25 o -1 3 0 19806.97 18194.76 469.04 o 1 3 0 6729.91 5967.23 97.52 o 2 3 0 2060.08 1779.35 25.49 o 3 3 0 2943.39 3003.90 42.62 o 4 3 0 6169.92 5949.65 74.20 o 5 3 0 4346.84 4298.66 60.09 o 6 3 0 3371.74 3493.88 64.20 o 7 3 0 2799.47 2697.90 62.70 o 8 3 0 1.82 3.41 7.91 o 9 3 0 790.62 580.70 45.41 o 10 3 0 1017.52 1130.50 70.79 o -11 4 0 2543.54 2783.70 129.20 o -10 4 0 2050.09 2086.36 75.86 o -9 4 0 1505.80 1480.66 37.48 o -8 4 0 282.41 312.01 12.66 o -7 4 0 2416.78 2463.27 42.75 o -6 4 0 7882.30 7740.54 103.69 o -5 4 0 8540.40 8336.74 124.25 o -4 4 0 4339.27 4303.08 78.87 o -3 4 0 441.59 415.47 7.82 o -2 4 0 137.28 150.54 5.54 o -1 4 0 15294.68 15092.83 287.09 o 0 4 0 17222.48 15884.49 306.35 o 1 4 0 8473.02 8557.03 128.22 o 2 4 0 7723.12 7490.08 105.21 o 3 4 0 1758.90 1757.33 23.99 o 4 4 0 730.98 814.06 15.59 o 5 4 0 2037.92 2047.44 30.77 o 6 4 0 6808.33 6770.18 120.72 o 7 4 0 12601.31 13000.39 301.05 o 8 4 0 2694.29 2645.06 89.12 o 9 4 0 363.09 241.90 52.55 o -11 5 0 2004.37 2304.30 122.27 o -10 5 0 6464.64 6551.35 289.90 o -9 5 0 6894.69 7003.46 157.99 o -8 5 0 165.85 155.01 13.68 o -7 5 0 163.67 174.96 9.66 o -6 5 0 502.08 510.82 13.96 o -5 5 0 10378.15 10007.85 144.15 o -4 5 0 7607.97 6862.41 112.48 o -3 5 0 9195.56 8557.94 138.92 o -2 5 0 11619.64 11437.03 202.60 o -1 5 0 114.61 116.53 6.37 o 0 5 0 1795.49 1863.73 29.61 o 1 5 0 4629.99 4364.24 60.24 o 2 5 0 4696.34 4540.60 58.45 o 3 5 0 5584.89 5637.00 73.46 o 4 5 0 901.74 933.59 15.87 o 5 5 0 714.75 730.21 14.26 o 6 5 0 33.47 41.73 5.65 o 7 5 0 3698.17 3552.21 97.95 o 8 5 0 3026.87 2768.61 205.85 o 9 5 0 3015.41 3246.18 214.80 o -11 6 0 3.60 7.09 28.47 o -10 6 0 1837.00 1838.48 81.03 o -9 6 0 4272.37 4400.08 101.12 o -8 6 0 3692.27 3718.67 67.94 o -7 6 0 8360.95 8632.84 134.29 o -6 6 0 2276.51 2346.76 31.43 o -5 6 0 1177.70 1184.96 31.20 o -4 6 0 7027.67 6840.91 111.40 o -3 6 0 23785.16 23579.08 358.61 o -2 6 0 23364.69 22105.51 325.49 o -1 6 0 19615.76 18762.07 301.61 o 0 6 0 2723.53 3132.91 43.06 o 1 6 0 760.23 883.54 14.53 o 2 6 0 3202.71 3198.65 41.75 o 3 6 0 8188.77 8277.63 107.32 o 4 6 0 1379.63 1433.88 22.74 o 5 6 0 5776.98 5931.15 116.95 o 6 6 0 1504.60 1483.70 39.17 o 7 6 0 86.25 100.39 12.10 o 8 6 0 475.24 430.38 32.14 o -11 7 0 2228.57 1919.09 171.96 o -10 7 0 592.15 678.82 33.75 o -9 7 0 85.98 101.53 8.83 o -8 7 0 1197.09 1303.09 25.07 o -7 7 0 4653.62 4813.15 83.51 o -6 7 0 7096.61 7346.04 103.03 o -5 7 0 4812.25 4895.62 74.62 o -4 7 0 428.49 471.02 9.95 o -3 7 0 446.03 462.92 9.31 o -2 7 0 7346.75 6918.09 105.66 o -1 7 0 16327.82 15850.38 269.83 o 0 7 0 12540.13 11949.96 154.21 o 1 7 0 5976.87 5741.71 67.30 o 2 7 0 47.65 67.16 5.23 o 3 7 0 1065.81 1003.03 23.47 o 4 7 0 2895.67 2999.23 52.29 o 5 7 0 4128.28 4177.34 85.91 o 6 7 0 3863.24 3637.46 101.62 o 7 7 0 2849.10 2703.59 109.15 o -11 8 0 3810.42 3720.23 159.67 o -10 8 0 2759.09 2809.42 91.32 o -9 8 0 1635.07 1626.40 42.24 o -8 8 0 160.46 142.67 8.45 o -7 8 0 324.20 354.65 12.40 o -6 8 0 5765.46 5794.45 95.50 o -5 8 0 9080.31 9131.67 154.70 o -4 8 0 3770.16 3635.16 73.56 o -3 8 0 6466.04 6460.23 91.35 o -2 8 0 3745.52 3799.07 49.75 o -1 8 0 471.39 530.40 13.50 o 0 8 0 3203.58 3224.44 51.75 o 1 8 0 8663.17 8423.04 94.65 o 2 8 0 4503.72 4481.23 66.56 o 3 8 0 1828.75 1857.09 33.79 o 4 8 0 82.83 53.15 8.52 o 5 8 0 290.59 268.47 16.52 o 6 8 0 3255.36 3244.07 146.85 o 7 8 0 4710.28 4298.41 310.17 o -11 9 0 420.11 325.43 38.62 o -10 9 0 2622.81 2505.32 81.08 o -9 9 0 2579.15 2706.59 70.64 o -8 9 0 1843.00 1894.92 46.12 o -7 9 0 1401.90 1401.47 27.98 o -6 9 0 267.65 267.23 9.81 o -5 9 0 4223.25 4316.03 75.08 o -4 9 0 4799.79 4759.44 76.23 o -3 9 0 10399.86 10512.60 140.66 o -2 9 0 7346.49 7229.86 126.33 o -1 9 0 1707.20 1715.95 32.70 o 0 9 0 136.41 136.70 6.48 o 1 9 0 50.67 63.64 4.91 o 2 9 0 4034.41 4268.41 77.93 o 3 9 0 6380.92 6940.45 140.59 o 4 9 0 2109.79 2056.71 54.33 o 5 9 0 1907.00 1786.55 64.88 o 6 9 0 88.40 74.01 29.84 o -11 10 0 529.60 474.04 40.89 o -10 10 0 433.61 395.45 39.19 o -9 10 0 725.35 674.80 32.48 o -8 10 0 1222.39 1218.40 35.15 o -7 10 0 5452.43 5816.99 140.77 o -6 10 0 2246.10 2242.64 52.06 o -5 10 0 53.03 60.01 5.96 o -4 10 0 238.05 243.65 9.98 o -3 10 0 4398.17 4425.72 119.31 o -2 10 0 8746.69 9067.75 177.80 o -1 10 0 5900.51 5932.90 96.64 o 0 10 0 2911.42 2869.60 56.54 o 1 10 0 806.50 829.14 19.34 o 2 10 0 690.79 611.07 19.24 o 3 10 0 1594.70 1512.49 58.81 o 4 10 0 3867.44 3907.89 167.75 o 5 10 0 4196.45 3892.86 248.58 o -10 11 0 495.21 378.02 24.94 o -9 11 0 13.11 -5.38 12.98 o -8 11 0 302.53 318.53 12.86 o -7 11 0 5088.63 5209.41 153.21 o -6 11 0 6219.52 6448.01 170.17 o -5 11 0 3708.88 3761.61 83.40 o -4 11 0 1844.46 1847.23 56.07 o -3 11 0 97.37 124.48 16.13 o -2 11 0 1546.48 1516.74 47.76 o -1 11 0 862.48 840.31 26.74 o 0 11 0 1421.28 1335.70 51.25 o 1 11 0 3281.57 3170.22 97.38 o 2 11 0 1540.90 1444.89 52.32 o 3 11 0 34.12 54.56 12.45 o 4 11 0 121.99 69.21 18.59 o -10 12 0 1623.47 1467.84 100.76 o -9 12 0 1556.23 1660.57 81.23 o -8 12 0 1154.06 997.38 85.75 o -7 12 0 121.10 153.27 18.82 o -6 12 0 2388.52 2345.54 79.17 o -5 12 0 3735.64 3901.35 167.31 o -4 12 0 7938.42 8516.63 384.77 o -3 12 0 4506.32 4786.90 182.69 o -2 12 0 1709.59 1685.17 63.07 o -1 12 0 8.43 -21.72 17.74 o 0 12 0 845.04 739.24 25.60 o 1 12 0 2367.35 2237.22 111.60 o 2 12 0 2239.69 2213.92 115.17 o 3 12 0 1530.00 1342.04 75.71 o -9 13 0 1111.02 1083.96 93.42 o -8 13 0 2305.74 2341.20 174.08 o -7 13 0 1313.29 1163.42 73.60 o -6 13 0 203.77 176.52 18.57 o -5 13 0 847.01 905.17 74.60 o -4 13 0 1776.87 1848.06 103.71 o -3 13 0 6320.34 7027.59 494.58 o -2 13 0 4456.64 5130.73 344.21 o -1 13 0 769.51 739.67 62.91 o 0 13 0 196.32 175.18 15.92 o 1 13 0 136.78 119.28 21.11 o 2 13 0 2096.55 1967.01 124.21 o -8 14 0 1240.15 1067.13 96.63 o -7 14 0 5265.59 5533.54 476.69 o -6 14 0 2748.73 2943.09 240.22 o -5 14 0 1573.26 1729.71 105.59 o -4 14 0 197.86 212.97 25.62 o -3 14 0 848.88 818.80 65.06 o -2 14 0 928.72 1046.03 62.59 o -1 14 0 753.53 620.02 82.14 o 0 14 0 3061.36 3090.63 346.88 o -6 15 0 2042.38 2147.60 211.48 o -5 15 0 2642.64 2621.88 202.75 o -4 15 0 2957.08 3006.70 168.31 o -3 15 0 464.24 462.46 44.44 o -2 15 0 18.61 26.87 32.53 o 1 -15 1 4.50 -11.52 29.52 o 2 -15 1 547.54 558.75 65.10 o 3 -15 1 2596.86 2619.64 253.66 o 4 -15 1 4179.05 4409.11 334.53 o 5 -15 1 1934.47 1882.27 183.50 o 6 -15 1 463.22 482.26 62.36 o 7 -15 1 19.25 44.77 25.85 o -1 -14 1 1959.58 1722.83 107.96 o 0 -14 1 2478.08 2100.49 145.14 o 1 -14 1 1248.52 1193.03 101.45 o 2 -14 1 245.06 213.17 23.42 o 3 -14 1 15.09 4.04 22.15 o 4 -14 1 1350.52 1409.13 83.13 o 5 -14 1 2879.06 2831.06 160.87 o 6 -14 1 1889.84 1740.04 95.41 o 7 -14 1 1555.44 1435.17 100.87 o 8 -14 1 156.44 102.86 28.72 o -2 -13 1 140.40 140.47 26.71 o -1 -13 1 410.58 334.50 48.57 o 0 -13 1 3093.99 2914.03 157.13 o 1 -13 1 2518.11 2398.75 100.01 o 2 -13 1 4261.92 4583.78 213.91 o 3 -13 1 5277.49 5367.50 267.61 o 4 -13 1 246.77 232.03 36.56 o 5 -13 1 322.15 291.48 16.18 o 6 -13 1 662.66 619.82 29.78 o 7 -13 1 2767.00 2535.70 132.05 o 8 -13 1 1420.57 1351.07 81.52 o 9 -13 1 455.42 353.04 36.64 o -4 -12 1 1850.91 1824.32 141.99 o -3 -12 1 2137.99 2243.50 157.99 o -2 -12 1 2533.84 2142.41 202.47 o -1 -12 1 661.38 565.95 26.63 o 0 -12 1 74.41 81.08 7.78 o 1 -12 1 958.49 903.31 29.32 o 2 -12 1 5430.86 5775.71 180.03 o 3 -12 1 8932.14 9125.24 254.05 o 4 -12 1 3644.08 3763.72 87.66 o 5 -12 1 1040.56 1039.87 27.37 o 6 -12 1 4.79 30.96 10.96 o 7 -12 1 687.36 672.35 22.36 o 8 -12 1 1892.77 1774.72 116.84 o 9 -12 1 2810.24 2875.28 143.41 o 10 -12 1 1776.90 1662.77 189.08 o -5 -11 1 591.12 500.60 63.52 o -4 -11 1 53.35 35.54 28.40 o -3 -11 1 578.34 586.63 61.50 o -2 -11 1 3772.90 3757.03 113.70 o -1 -11 1 7261.34 7186.32 203.04 o 0 -11 1 2500.02 2524.15 69.17 o 1 -11 1 64.80 70.20 10.82 o 2 -11 1 334.54 329.76 10.26 o 3 -11 1 4129.25 4234.33 90.60 o 4 -11 1 5711.37 5829.62 131.88 o 5 -11 1 2289.36 2547.21 74.93 o 6 -11 1 3395.07 3617.59 72.83 o 7 -11 1 410.08 381.87 15.41 o 8 -11 1 842.10 795.32 31.72 o 9 -11 1 556.60 582.08 50.05 o 10 -11 1 1733.76 1710.26 97.17 o -6 -10 1 3049.73 2831.97 211.10 o -5 -10 1 2030.58 2051.86 128.02 o -4 -10 1 1016.32 953.51 41.24 o -3 -10 1 980.20 899.36 42.33 o -2 -10 1 170.56 195.84 13.30 o -1 -10 1 3298.17 3552.78 79.18 o 0 -10 1 6611.47 6873.06 140.36 o 1 -10 1 12923.78 12993.58 296.47 o 2 -10 1 14070.99 14405.72 356.37 o 3 -10 1 1079.94 1069.52 24.01 o 4 -10 1 208.13 220.73 10.32 o 5 -10 1 3159.10 3338.75 60.86 o 6 -10 1 5091.44 5208.98 108.82 o 7 -10 1 3293.56 3445.91 83.67 o 8 -10 1 893.11 947.42 25.32 o 9 -10 1 81.90 81.70 11.57 o 10 -10 1 110.23 134.82 19.95 o 11 -10 1 1450.68 1290.09 93.09 o -6 -9 1 575.14 524.24 38.06 o -5 -9 1 1899.80 1925.59 62.76 o -4 -9 1 2445.89 2460.56 71.98 o -3 -9 1 1235.64 1223.22 28.33 o -2 -9 1 3022.53 3040.83 55.66 o -1 -9 1 14.53 33.44 6.31 o 0 -9 1 1820.66 1968.15 37.65 o 1 -9 1 3477.16 3650.37 64.87 o 2 -9 1 10713.74 10953.26 217.64 o 3 -9 1 9867.51 9728.55 176.05 o 4 -9 1 3603.70 3642.03 63.20 o 5 -9 1 272.50 290.23 9.06 o 6 -9 1 1833.38 1911.83 42.36 o 7 -9 1 5215.65 5655.88 105.66 o 8 -9 1 2817.86 2883.16 64.90 o 9 -9 1 3363.28 3406.88 95.52 o 10 -9 1 2460.32 2315.23 104.07 o 11 -9 1 8.66 14.05 41.62 o -7 -8 1 3060.93 2681.47 173.80 o -6 -8 1 1052.79 1072.24 37.78 o -5 -8 1 921.17 909.49 28.99 o -4 -8 1 684.61 768.62 23.41 o -3 -8 1 3077.13 3193.87 55.36 o -2 -8 1 7315.57 7605.60 106.29 o -1 -8 1 668.14 693.70 12.23 o 0 -8 1 1608.83 1639.92 27.71 o 1 -8 1 24.78 25.06 4.05 o 2 -8 1 2530.93 2556.72 46.54 o 3 -8 1 9017.29 9388.49 138.65 o 4 -8 1 5907.36 5879.69 99.76 o 5 -8 1 2975.33 2988.77 46.82 o 6 -8 1 974.48 993.85 26.24 o 7 -8 1 244.14 255.10 11.88 o 8 -8 1 1309.54 1375.72 25.93 o 9 -8 1 3149.78 3264.27 75.78 o 10 -8 1 4867.35 4620.24 236.93 o 11 -8 1 2308.62 2339.44 140.91 o -8 -7 1 1846.19 1575.90 134.81 o -7 -7 1 6300.86 6314.90 219.56 o -6 -7 1 5081.91 5377.07 158.43 o -5 -7 1 116.74 104.91 7.26 o -4 -7 1 130.29 162.40 17.83 o -3 -7 1 984.24 1002.92 20.12 o -2 -7 1 6960.10 6988.65 82.42 o -1 -7 1 11077.90 11139.85 150.71 o 0 -7 1 5957.74 6043.03 93.31 o 1 -7 1 6415.49 6450.53 132.67 o 2 -7 1 2514.75 2547.58 44.24 o 3 -7 1 293.72 358.99 8.38 o 4 -7 1 1117.83 1217.36 20.78 o 5 -7 1 7323.05 7570.84 127.89 o 6 -7 1 6682.91 6935.18 102.83 o 7 -7 1 368.78 404.28 11.05 o 8 -7 1 52.48 70.37 6.92 o 9 -7 1 45.38 51.32 8.28 o 10 -7 1 3509.88 3331.62 141.30 o 11 -7 1 2856.02 2851.37 158.95 o -8 -6 1 24.23 24.87 10.35 o -7 -6 1 1184.78 1015.85 40.03 o -6 -6 1 2449.39 2495.47 56.54 o -5 -6 1 2827.27 2928.09 56.57 o -4 -6 1 6248.44 6283.06 88.14 o -3 -6 1 2971.53 3101.15 41.00 o -2 -6 1 1579.71 1472.64 20.55 o -1 -6 1 8069.82 8045.10 119.66 o 0 -6 1 8170.49 8025.21 115.62 o 1 -6 1 14028.36 14264.72 271.49 o 2 -6 1 11729.91 12012.32 194.55 o 3 -6 1 2458.10 2778.90 52.82 o 4 -6 1 1843.01 2102.30 35.62 o 5 -6 1 1332.55 1354.43 25.74 o 6 -6 1 9138.74 9461.47 126.37 o 7 -6 1 7309.07 7514.69 116.44 o 8 -6 1 6372.29 6285.13 116.57 o 9 -6 1 3085.58 3197.27 87.15 o 10 -6 1 80.23 111.69 13.89 o 11 -6 1 543.03 564.28 69.31 o -9 -5 1 3333.62 3409.63 163.65 o -8 -5 1 5308.28 5499.09 193.49 o -7 -5 1 628.14 575.93 23.59 o -6 -5 1 1243.14 1162.51 25.43 o -5 -5 1 1417.58 1351.98 27.89 o -4 -5 1 9339.42 9324.77 133.20 o -3 -5 1 13103.18 12749.46 161.16 o -2 -5 1 5666.88 5200.32 66.98 o -1 -5 1 475.52 596.55 12.02 o 0 -5 1 221.42 138.97 7.93 o 1 -5 1 13241.16 12697.50 237.36 o 2 -5 1 12919.35 12582.94 215.95 o 3 -5 1 4476.87 4530.20 82.09 o 4 -5 1 2379.77 2256.60 38.97 o 5 -5 1 1260.74 1399.61 23.35 o 6 -5 1 1905.63 1829.35 32.29 o 7 -5 1 1358.38 1324.25 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