# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' vjtin40a in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 258.47 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8105 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.4833 _cell_length_b 9.4187 _cell_length_c 10.7477 _cell_angle_alpha 90.161 _cell_angle_beta 107.772 _cell_angle_gamma 111.400 _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 8091.15 7622.85 99.98 o 2 0 0 3769.20 3619.12 99.10 o 3 0 0 938.86 823.10 45.02 o 4 0 0 581.17 524.63 41.22 o 5 0 0 1134.68 1146.32 63.92 o 6 0 0 32.59 13.54 93.25 o 7 0 0 826.79 838.88 64.60 o 8 0 0 110.77 73.37 79.90 o 9 0 0 326.24 377.79 71.82 o -9 1 0 15.40 65.09 118.69 o -8 1 0 29.58 -55.74 107.77 o -7 1 0 528.26 613.01 56.03 o -6 1 0 3287.59 3006.40 156.69 o -5 1 0 31.11 44.43 41.02 o -4 1 0 650.12 596.54 38.59 o -3 1 0 5.96 -27.28 54.67 o -2 1 0 1997.48 1886.78 72.98 o -1 1 0 6617.58 6935.68 94.42 o 0 1 0 6963.70 6807.64 146.65 o 1 1 0 498.52 515.86 32.55 o 2 1 0 1722.49 1699.50 88.09 o 3 1 0 272.76 280.25 37.03 o 4 1 0 7751.62 7689.69 219.54 o 5 1 0 1725.38 1742.96 99.78 o 6 1 0 1592.25 1590.46 106.41 o 7 1 0 201.30 243.41 60.02 o 8 1 0 88.34 0.29 117.32 o -9 2 0 467.73 537.10 71.82 o -8 2 0 15.54 -17.15 101.44 o -7 2 0 1033.81 1099.15 73.47 o -6 2 0 1716.92 1708.66 91.69 o -5 2 0 313.60 370.28 38.98 o -4 2 0 532.05 558.54 36.83 o -3 2 0 12969.21 12158.22 202.78 o -2 2 0 42686.74 42847.52 635.81 o -1 2 0 1280.70 1372.38 62.27 o 0 2 0 11959.33 12039.38 113.27 o 1 2 0 1861.29 1465.54 79.03 o 2 2 0 71.69 59.83 57.00 o 3 2 0 583.47 487.21 38.88 o 4 2 0 1.42 0.29 77.17 o 5 2 0 557.46 489.26 56.91 o 6 2 0 8.60 -73.76 117.22 o 7 2 0 697.36 850.48 80.00 o 8 2 0 39.60 -90.43 147.14 o -9 3 0 204.76 176.18 60.02 o -8 3 0 493.10 479.32 60.71 o -7 3 0 390.92 329.84 50.38 o -6 3 0 1527.70 1564.54 91.21 o -5 3 0 128.85 87.70 33.81 o -4 3 0 651.26 616.23 39.07 o -3 3 0 16497.34 16314.93 247.99 o -2 3 0 10488.85 10755.44 180.56 o -1 3 0 878.44 901.64 48.62 o 0 3 0 921.74 834.88 35.58 o 1 3 0 4933.63 4712.72 136.32 o 2 3 0 9866.82 9440.25 203.95 o 3 3 0 92.67 13.84 73.08 o 4 3 0 3574.86 2590.22 152.21 o 5 3 0 604.82 544.22 56.32 o 6 3 0 389.40 521.12 65.29 o 7 3 0 128.74 23.19 98.22 o -9 4 0 948.11 966.24 74.74 o -8 4 0 440.78 600.44 61.10 o -7 4 0 2.33 40.15 63.24 o -6 4 0 660.65 608.14 48.23 o -5 4 0 4852.68 4679.69 167.50 o -4 4 0 9952.68 10022.47 220.90 o -3 4 0 190.91 67.33 65.09 o -2 4 0 11057.09 11984.68 212.91 o -1 4 0 568.40 587.68 34.88 o 0 4 0 759.83 865.15 67.82 o 1 4 0 2149.01 2355.87 110.60 o 2 4 0 453.82 364.73 39.27 o 3 4 0 564.69 542.46 42.97 o 4 4 0 135.68 108.26 45.41 o 5 4 0 1034.10 969.65 65.48 o 6 4 0 136.17 64.70 118.88 o 7 4 0 170.19 126.58 65.77 o -9 5 0 3.80 100.17 102.80 o -8 5 0 142.34 17.73 116.25 o -7 5 0 5.65 118.30 88.09 o -6 5 0 317.60 317.66 47.45 o -5 5 0 6220.77 5576.16 200.54 o -4 5 0 3569.15 3740.14 146.65 o -3 5 0 5532.84 5958.92 175.10 o -2 5 0 4026.19 3803.97 139.15 o -1 5 0 2256.24 2352.27 116.15 o 0 5 0 2379.10 2449.01 84.21 o 1 5 0 44.75 76.01 35.08 o 2 5 0 5008.09 5043.54 186.12 o 3 5 0 376.08 407.12 48.14 o 4 5 0 918.36 796.79 60.22 o 5 5 0 153.82 227.24 51.55 o 6 5 0 202.84 61.88 146.36 o -9 6 0 426.39 290.48 66.94 o -8 6 0 697.13 800.78 66.94 o -7 6 0 1262.42 1178.57 68.60 o -6 6 0 337.72 276.64 50.87 o -5 6 0 101.74 119.37 89.35 o -4 6 0 3143.21 3313.73 154.25 o -3 6 0 990.24 1081.03 70.94 o -2 6 0 81.44 110.99 34.01 o -1 6 0 2069.96 2217.11 126.87 o 0 6 0 733.41 762.62 34.06 o 1 6 0 446.22 493.64 45.12 o 2 6 0 534.76 576.57 50.67 o 3 6 0 574.36 447.26 58.37 o 4 6 0 3.75 111.38 94.62 o 5 6 0 221.56 199.47 62.56 o -9 7 0 5.32 -52.42 121.80 o -8 7 0 318.72 359.56 61.58 o -7 7 0 2262.91 2098.43 118.49 o -6 7 0 90.97 73.86 96.86 o -5 7 0 2311.62 2505.35 154.54 o -4 7 0 3955.78 3914.66 174.81 o -3 7 0 585.21 630.65 45.99 o -2 7 0 560.55 604.24 47.75 o -1 7 0 43.85 101.54 78.64 o 0 7 0 2107.91 2123.87 95.01 o 1 7 0 27.61 61.88 61.97 o 2 7 0 1498.83 1488.24 84.09 o 3 7 0 198.67 94.62 117.61 o 4 7 0 662.31 559.81 66.26 o 5 7 0 124.00 78.05 127.26 o -9 8 0 20.07 0.29 111.86 o -8 8 0 16.98 128.33 94.62 o -7 8 0 4.17 133.59 106.31 o -6 8 0 1004.42 1044.49 69.96 o -5 8 0 479.84 473.28 57.10 o -4 8 0 2.89 -84.39 99.88 o -3 8 0 360.79 402.54 51.45 o -2 8 0 3.61 61.58 93.16 o -1 8 0 1368.72 1370.34 75.03 o 0 8 0 245.02 211.59 35.79 o 1 8 0 157.03 172.38 54.18 o 2 8 0 7.82 -17.83 113.13 o 3 8 0 180.38 298.86 56.13 o 4 8 0 2.87 -21.15 128.53 o -8 9 0 18.27 74.54 86.82 o -7 9 0 1420.39 1422.66 95.01 o -6 9 0 1831.50 1817.60 101.05 o -5 9 0 3.69 -118.39 118.39 o -4 9 0 59.14 138.66 106.89 o -3 9 0 158.02 144.31 105.14 o -2 9 0 465.69 534.08 58.56 o -1 9 0 10.65 98.81 93.16 o 0 9 0 865.00 855.77 47.83 o 1 9 0 4.81 28.26 99.00 o 2 9 0 564.11 540.32 71.52 o -7 10 0 316.24 332.08 69.18 o -6 10 0 16.59 50.18 108.65 o -5 10 0 63.35 -8.96 131.35 o -4 10 0 0.14 -19.00 112.64 o -3 10 0 469.59 426.70 60.90 o -2 10 0 364.35 251.89 62.85 o -1 10 0 141.87 71.52 89.06 o 0 10 0 108.80 119.21 83.71 o 1 10 0 166.89 183.00 126.09 o -6 11 0 90.97 -66.55 138.47 o -5 11 0 4.83 -137.39 137.39 o -4 11 0 165.53 120.83 93.45 o -3 11 0 19.02 -31.47 107.48 o -2 11 0 229.97 73.57 141.19 o -1 11 0 3.81 -99.68 130.96 o 1 -11 1 199.37 173.55 61.58 o 2 -11 1 83.61 125.80 137.00 o 3 -11 1 349.86 333.45 69.96 o 4 -11 1 0.18 -41.90 115.76 o 5 -11 1 111.04 118.88 138.47 o 6 -11 1 101.33 -127.84 127.84 o -1 -10 1 33.83 11.11 125.31 o 0 -10 1 284.56 220.78 53.50 o 1 -10 1 64.56 169.75 122.58 o 2 -10 1 1762.48 1744.52 115.76 o 3 -10 1 78.89 138.76 52.52 o 4 -10 1 276.65 267.29 57.88 o 5 -10 1 0.61 143.14 105.73 o 6 -10 1 127.25 -120.73 134.96 o 7 -10 1 2.43 -125.12 125.12 o -3 -9 1 262.50 67.33 150.45 o -2 -9 1 23.81 109.82 120.34 o -1 -9 1 114.67 111.38 82.44 o 0 -9 1 73.03 5.91 79.70 o 1 -9 1 488.37 539.15 59.83 o 2 -9 1 49.43 59.83 70.35 o 3 -9 1 249.65 281.90 52.42 o 4 -9 1 354.94 400.10 53.59 o 5 -9 1 293.61 196.05 56.13 o 6 -9 1 7.04 -18.22 106.21 o 7 -9 1 0.69 40.44 122.49 o 8 -9 1 66.21 109.14 126.29 o -4 -8 1 562.47 480.88 71.13 o -3 -8 1 5.07 -96.27 111.86 o -2 -8 1 92.11 70.55 101.15 o -1 -8 1 721.51 739.79 63.44 o 0 -8 1 2379.54 2440.12 82.15 o 1 -8 1 8.98 -99.39 99.39 o 2 -8 1 1580.60 1510.65 98.03 o 3 -8 1 371.33 423.78 51.45 o 4 -8 1 926.63 797.96 59.15 o 5 -8 1 41.11 45.99 100.27 o 6 -8 1 35.08 7.89 101.63 o 7 -8 1 3.31 36.54 108.84 o 8 -8 1 411.90 373.60 65.19 o 9 -8 1 490.61 415.79 71.72 o -5 -7 1 236.29 240.49 69.09 o -4 -7 1 64.44 161.75 114.11 o -3 -7 1 9.64 -76.10 106.60 o -2 -7 1 5.81 -14.62 98.61 o -1 -7 1 1826.61 1783.40 99.78 o 0 -7 1 197.23 233.43 61.63 o 1 -7 1 187.80 112.55 80.88 o 2 -7 1 968.33 1004.83 63.92 o 3 -7 1 255.88 276.54 44.34 o 4 -7 1 478.07 554.64 49.60 o 5 -7 1 6.27 40.83 88.19 o 6 -7 1 618.17 656.67 56.81 o 7 -7 1 109.12 145.58 111.96 o 8 -7 1 929.14 864.90 74.35 o 9 -7 1 354.74 219.05 149.28 o -6 -6 1 508.37 501.93 73.67 o -5 -6 1 24.39 27.87 113.52 o -4 -6 1 63.70 92.28 102.02 o -3 -6 1 352.91 316.30 51.64 o -2 -6 1 2117.52 2013.36 106.80 o -1 -6 1 197.34 241.17 41.02 o 0 -6 1 2617.67 2760.84 140.51 o 1 -6 1 162.60 108.55 77.76 o 2 -6 1 3739.93 3963.68 160.39 o 3 -6 1 219.28 96.37 86.24 o 4 -6 1 419.83 380.90 46.19 o 5 -6 1 0.51 -49.89 86.04 o 6 -6 1 2392.14 2610.30 163.12 o 7 -6 1 1983.33 1827.15 112.64 o 8 -6 1 15.43 27.58 106.99 o 9 -6 1 145.77 142.46 60.32 o -6 -5 1 55.52 84.58 79.81 o -5 -5 1 33.43 34.10 101.73 o -4 -5 1 11.77 65.09 90.04 o -3 -5 1 1673.92 1442.64 89.26 o -2 -5 1 1596.61 1681.57 86.24 o -1 -5 1 2244.34 2227.93 119.17 o 0 -5 1 517.55 551.83 27.57 o 1 -5 1 21.35 -28.26 65.58 o 2 -5 1 43.31 19.98 60.12 o 3 -5 1 55.73 30.40 65.87 o 4 -5 1 956.97 964.68 56.52 o 5 -5 1 491.65 564.88 47.65 o 6 -5 1 4174.41 3968.16 184.07 o 7 -5 1 888.77 899.01 60.61 o 8 -5 1 118.83 186.70 53.89 o 9 -5 1 365.89 265.43 68.31 o -7 -4 1 221.06 334.72 64.70 o -6 -4 1 494.37 549.97 67.33 o -5 -4 1 628.51 635.72 61.39 o -4 -4 1 1096.88 982.61 64.12 o -3 -4 1 206.40 195.47 40.83 o -2 -4 1 2003.47 1791.87 111.08 o -1 -4 1 487.74 564.29 36.83 o 0 -4 1 8403.15 8535.37 131.49 o 1 -4 1 3.84 -25.24 55.54 o 2 -4 1 5434.67 5758.96 153.28 o 3 -4 1 2790.34 2829.15 121.02 o 4 -4 1 1147.73 1233.92 68.70 o 5 -4 1 2560.87 2427.10 129.70 o 6 -4 1 81.42 94.03 78.83 o 7 -4 1 435.65 378.95 53.59 o 8 -4 1 50.34 -79.51 116.93 o 9 -4 1 13.34 -82.73 130.09 o -8 -3 1 11.11 128.92 133.11 o -7 -3 1 49.67 106.89 129.99 o -6 -3 1 21.98 -17.34 109.72 o -5 -3 1 1717.12 1738.96 101.54 o -4 -3 1 413.73 404.39 45.90 o -3 -3 1 2773.93 2111.97 120.93 o -2 -3 1 2067.20 1979.74 102.80 o -1 -3 1 175.45 166.43 28.55 o 0 -3 1 689.01 679.83 74.20 o 1 -3 1 156.99 169.94 28.06 o 2 -3 1 654.22 648.48 39.56 o 3 -3 1 6122.55 6061.23 157.66 o 4 -3 1 13651.40 12901.12 247.50 o 5 -3 1 1344.55 1215.99 71.91 o 6 -3 1 2293.34 1875.19 100.66 o 7 -3 1 1278.32 1328.83 79.51 o 8 -3 1 810.71 749.53 64.41 o 9 -3 1 20.47 62.95 113.62 o -8 -2 1 672.47 820.76 87.31 o -7 -2 1 7.27 20.85 87.02 o -6 -2 1 15.21 106.12 51.45 o -5 -2 1 105.60 95.98 98.42 o -4 -2 1 1216.51 1150.02 76.78 o -3 -2 1 970.72 833.33 49.70 o -2 -2 1 4513.82 4353.55 130.38 o -1 -2 1 649.24 773.89 45.90 o 0 -2 1 6597.48 7314.18 123.17 o 1 -2 1 378.42 400.78 25.04 o 2 -2 1 14.87 -53.40 53.40 o 3 -2 1 3466.95 3428.13 115.27 o 4 -2 1 33.66 83.02 29.43 o 5 -2 1 769.32 712.99 46.77 o 6 -2 1 506.76 461.49 48.82 o 7 -2 1 247.51 68.70 105.04 o 8 -2 1 1177.75 1085.90 72.89 o 9 -2 1 85.66 106.41 99.88 o -9 -1 1 128.13 181.24 128.72 o -8 -1 1 326.28 362.78 70.55 o -7 -1 1 897.38 914.99 75.62 o -6 -1 1 430.02 447.46 59.25 o -5 -1 1 3683.96 3920.12 185.53 o -4 -1 1 5562.29 5254.40 186.12 o -3 -1 1 3219.15 2915.00 125.21 o -2 -1 1 5892.04 5280.91 130.57 o -1 -1 1 2125.38 2548.13 75.03 o 0 -1 1 5905.88 6313.17 63.87 o 1 -1 1 4626.14 4369.53 85.65 o 2 -1 1 19906.97 18867.64 228.02 o 3 -1 1 47.20 -41.80 60.41 o 4 -1 1 20068.84 19720.95 308.02 o 5 -1 1 4994.78 4698.88 173.64 o 6 -1 1 86.35 -38.59 91.89 o 7 -1 1 16.28 15.69 105.63 o 8 -1 1 67.90 130.77 113.62 o 9 -1 1 106.04 0.49 135.15 o -9 0 1 12.97 55.06 64.02 o -8 0 1 11.38 80.00 107.19 o -7 0 1 167.78 158.54 51.45 o -6 0 1 30.89 -42.49 97.83 o -5 0 1 120.48 211.55 39.56 o -4 0 1 1118.17 1053.06 66.16 o -3 0 1 959.65 1116.40 60.61 o -2 0 1 2909.19 3034.85 100.66 o -1 0 1 2087.69 2059.16 60.02 o 0 0 1 118.24 154.66 14.32 o 1 0 1 6301.37 6970.27 111.08 o 2 0 1 1516.62 1630.80 78.83 o 3 0 1 1289.06 1110.36 59.05 o 4 0 1 2925.59 2760.55 124.04 o 5 0 1 1930.85 1897.40 91.01 o 6 0 1 1523.24 1476.45 97.93 o 7 0 1 39.93 -91.30 97.93 o 8 0 1 1213.80 1203.52 80.88 o -9 1 1 165.09 215.93 65.97 o -8 1 1 64.93 18.71 121.32 o -7 1 1 1728.14 1683.71 108.45 o -6 1 1 903.61 907.78 56.61 o -5 1 1 6403.27 6424.98 197.61 o -4 1 1 2255.75 2334.53 108.75 o -3 1 1 2754.10 2781.99 106.31 o -2 1 1 5201.59 5156.96 109.62 o -1 1 1 3743.70 3744.92 75.81 o 0 1 1 149.62 153.10 12.92 o 1 1 1 1232.42 1142.42 72.21 o 2 1 1 32189.85 32536.32 380.81 o 3 1 1 6661.75 6625.13 170.43 o 4 1 1 15.35 -29.53 63.14 o 5 1 1 152.31 99.10 84.00 o 6 1 1 16.04 30.30 99.49 o 7 1 1 61.67 45.31 101.93 o 8 1 1 27.95 -96.66 122.39 o -9 2 1 345.63 288.14 65.68 o -8 2 1 80.68 60.12 108.36 o -7 2 1 412.05 419.78 52.03 o -6 2 1 30.25 115.96 36.64 o -5 2 1 48.92 -29.14 75.91 o -4 2 1 3732.19 3759.73 132.62 o -3 2 1 271.83 262.90 30.69 o -2 2 1 1653.26 1814.29 79.81 o -1 2 1 11534.36 12332.94 166.04 o 0 2 1 2055.76 2110.74 56.98 o 1 2 1 15284.08 13251.24 203.66 o 2 2 1 14982.63 11903.80 214.76 o 3 2 1 1486.69 1068.56 68.21 o 4 2 1 341.59 320.39 42.10 o 5 2 1 1203.17 1165.42 70.74 o 6 2 1 2007.23 2140.62 129.50 o 7 2 1 483.15 549.19 72.89 o 8 2 1 172.28 -158.73 158.73 o -10 3 1 39.92 161.07 117.61 o -9 3 1 265.62 364.53 63.73 o -8 3 1 37.12 54.47 69.38 o -7 3 1 3138.36 3190.86 172.86 o -6 3 1 183.32 171.01 40.34 o -5 3 1 5514.93 5100.35 172.28 o -4 3 1 5140.12 5249.04 155.03 o -3 3 1 623.24 665.92 41.02 o -2 3 1 10.89 -23.39 54.96 o -1 3 1 3381.19 3477.63 108.65 o 0 3 1 26531.64 25716.13 243.43 o 1 3 1 8530.61 7578.32 170.04 o 2 3 1 1841.31 1696.67 105.53 o 3 3 1 9.19 -44.63 72.89 o 4 3 1 907.33 786.85 52.13 o 5 3 1 633.65 508.94 56.42 o 6 3 1 356.10 364.53 64.02 o 7 3 1 0.66 35.47 136.91 o -10 4 1 45.72 170.52 116.54 o -9 4 1 472.01 424.17 64.80 o -8 4 1 21.81 83.31 94.62 o -7 4 1 542.01 520.44 55.83 o -6 4 1 61.06 -5.26 76.01 o -5 4 1 136.86 179.59 36.54 o -4 4 1 141.16 189.23 34.20 o -3 4 1 557.27 448.82 36.93 o -2 4 1 198.38 308.50 32.55 o -1 4 1 19203.06 20539.56 286.97 o 0 4 1 13431.22 12310.32 220.37 o 1 4 1 170.04 163.41 31.77 o 2 4 1 1052.81 967.70 55.64 o 3 4 1 1552.20 1286.34 82.63 o 4 4 1 1715.36 1667.54 97.35 o 5 4 1 217.43 105.34 107.58 o 6 4 1 646.67 556.50 63.24 o 7 4 1 196.04 180.07 138.86 o -10 5 1 0.82 101.73 125.90 o -9 5 1 367.07 375.15 63.44 o -8 5 1 71.19 -109.53 109.53 o -7 5 1 3884.40 3690.25 193.42 o -6 5 1 970.42 892.97 58.17 o -5 5 1 324.14 300.61 41.12 o -4 5 1 686.26 730.04 43.65 o -3 5 1 1163.63 1173.21 68.60 o -2 5 1 5866.34 5907.47 169.55 o -1 5 1 5336.06 5616.99 166.53 o 0 5 1 734.91 724.83 31.84 o 1 5 1 133.83 175.69 36.25 o 2 5 1 40.73 23.68 81.75 o 3 5 1 1709.36 1833.19 98.71 o 4 5 1 1375.88 1173.99 70.26 o 5 5 1 7.95 36.05 119.95 o 6 5 1 211.90 51.55 133.40 o -10 6 1 17.11 68.21 122.88 o -9 6 1 154.88 211.84 63.44 o -8 6 1 174.22 96.47 58.86 o -7 6 1 110.04 -8.48 106.89 o -6 6 1 8.28 -0.29 81.75 o -5 6 1 390.52 429.43 45.90 o -4 6 1 523.97 484.39 45.80 o -3 6 1 14628.26 15451.59 300.42 o -2 6 1 9651.77 9690.39 235.42 o -1 6 1 781.04 786.56 47.16 o 0 6 1 2627.22 2514.61 251.55 o 1 6 1 695.55 675.47 51.06 o 2 6 1 749.91 736.37 56.91 o 3 6 1 51.13 85.94 98.12 o 4 6 1 739.04 684.73 69.67 o 5 6 1 109.81 133.20 57.20 o -9 7 1 351.75 261.54 64.41 o -8 7 1 159.27 115.08 85.65 o -7 7 1 745.55 697.88 60.22 o -6 7 1 26.58 44.14 97.64 o -5 7 1 124.81 99.10 95.49 o -4 7 1 2043.20 1942.03 94.81 o 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