# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sakai44-1 2003/11/10 19:30:48 _shelx_refln_list_code 4 _shelx_F_calc_maximum 724.96 _exptl_crystal_F_000 1840.00 _reflns_d_resolution_high 0.7677 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 18.1936 _cell_length_b 9.8744 _cell_length_c 18.9867 _cell_angle_alpha 90.000 _cell_angle_beta 118.155 _cell_angle_gamma 90.000 _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 243374.33 278041.16 3767.48 o 4 0 0 22188.58 20276.13 740.77 o 6 0 0 71.90 214.59 309.27 o 8 0 0 24750.18 23823.64 1388.94 o 10 0 0 50177.90 49342.16 2186.59 o 12 0 0 61526.41 59827.53 2621.46 o 14 0 0 41820.69 45210.06 4867.74 o 16 0 0 13275.63 15910.84 3188.92 o 18 0 0 1211.18 210.91 2185.00 o 20 0 0 689.47 2370.60 2640.56 o 1 1 0 114993.34 128523.93 1024.21 o 3 1 0 5504.09 5894.58 272.85 o 5 1 0 32469.19 27419.92 872.19 o 7 1 0 21181.88 18645.30 872.39 o 9 1 0 29437.32 29257.95 1195.44 o 11 1 0 8618.35 8359.69 762.05 o 13 1 0 20647.83 20925.19 1216.01 o 15 1 0 12727.05 12349.49 1964.06 o 17 1 0 601.80 516.09 1322.39 o 19 1 0 78.04 1110.31 1669.94 o 0 2 0 23706.73 24946.10 1577.59 o 2 2 0 65825.47 65187.29 1074.52 o 4 2 0 63526.39 64973.15 948.88 o 6 2 0 8541.62 9272.91 483.73 o 8 2 0 2659.08 3410.22 486.64 o 10 2 0 15101.11 15232.34 1229.94 o 12 2 0 12238.69 12411.81 1278.16 o 14 2 0 4732.80 5156.85 1039.16 o 16 2 0 3049.55 1990.31 1317.33 o 18 2 0 137.40 -506.60 1413.45 o 20 2 0 233.02 1834.16 1638.93 o 1 3 0 327880.28 364551.19 4337.29 o 3 3 0 119358.73 129362.62 3884.38 o 5 3 0 11419.58 12963.03 964.19 o 7 3 0 7187.51 8168.26 476.32 o 9 3 0 32557.63 32034.35 1559.38 o 11 3 0 85600.19 85168.59 2705.46 o 13 3 0 38428.71 40998.94 2559.55 o 15 3 0 14508.41 14677.30 1882.74 o 17 3 0 6413.88 8760.83 1793.73 o 19 3 0 1.33 821.62 1614.60 o 0 4 0 50380.13 56362.83 3273.28 o 2 4 0 86093.83 88138.55 2431.80 o 4 4 0 54332.04 57513.13 1407.69 o 6 4 0 4042.01 5330.64 779.70 o 8 4 0 17045.78 16005.09 1305.62 o 10 4 0 18482.80 17039.38 1269.49 o 12 4 0 28812.67 31063.44 1822.42 o 14 4 0 14546.32 16741.19 1534.25 o 16 4 0 4899.51 5132.49 1601.62 o 18 4 0 126.28 746.54 1487.38 o 1 5 0 3714.33 5000.41 970.41 o 3 5 0 3148.49 2547.60 442.77 o 5 5 0 6880.81 6627.59 635.52 o 7 5 0 1802.33 2298.24 725.21 o 9 5 0 3171.22 3468.48 889.37 o 11 5 0 270.22 58.38 667.60 o 13 5 0 3030.60 4049.58 1128.06 o 15 5 0 2652.50 3726.89 1271.88 o 17 5 0 39.37 1164.66 1776.20 o 19 5 0 4.63 -417.84 2094.40 o 0 6 0 182122.28 187479.61 7229.90 o 2 6 0 71690.98 68537.96 3200.57 o 4 6 0 17075.67 16088.96 1055.58 o 6 6 0 2039.39 2394.58 549.41 o 8 6 0 9562.89 10298.07 1275.49 o 10 6 0 30181.78 32024.78 2245.15 o 12 6 0 31497.76 31165.70 2367.17 o 14 6 0 20649.15 21203.93 2153.00 o 16 6 0 4751.83 5111.61 2000.80 o 18 6 0 424.61 890.72 2314.37 o 1 7 0 49962.06 46174.94 2827.11 o 3 7 0 22932.73 21728.23 1392.09 o 5 7 0 4528.81 5815.26 1286.49 o 7 7 0 5907.14 5788.20 1126.51 o 9 7 0 17131.67 17992.87 1783.53 o 11 7 0 13439.58 13490.18 1660.79 o 13 7 0 19505.76 22320.30 4319.38 o 15 7 0 9082.14 8318.04 1777.20 o 17 7 0 491.35 -413.38 2170.63 o 0 8 0 11135.87 16442.32 2817.72 o 2 8 0 9.01 -266.80 530.73 o 4 8 0 1111.02 2141.94 954.48 o 6 8 0 76.77 651.80 966.28 o 8 8 0 26.52 -269.23 1084.06 o 10 8 0 40.98 -388.42 1086.20 o 12 8 0 84.84 85.57 1336.31 o 14 8 0 15.20 739.43 1752.71 o 16 8 0 112.20 -640.78 2078.58 o 1 9 0 24838.22 26422.67 1818.87 o 3 9 0 23229.31 22498.75 2450.69 o 5 9 0 3499.32 2093.23 1179.73 o 7 9 0 106.45 1062.69 1206.05 o 9 9 0 5790.56 6659.40 1735.67 o 11 9 0 16072.23 15024.45 2457.31 o 13 9 0 9266.43 10307.73 2509.66 o 0 10 0 13555.90 11093.72 3087.68 o 2 10 0 20545.66 20777.73 2664.09 o 4 10 0 10264.45 10305.82 2046.10 o 6 10 0 27.42 507.01 1284.24 o 8 10 0 3337.84 3851.05 1787.94 o 10 10 0 9588.19 11630.34 3319.68 o 12 10 0 10842.12 11231.70 2553.62 o 1 11 0 794.24 467.44 1501.44 o 3 11 0 433.17 592.31 1626.82 o 5 11 0 4.74 -72.32 1363.20 o 7 11 0 9.77 1065.04 1675.19 o 9 11 0 193.97 -777.06 1642.35 o 0 12 0 9228.67 11616.77 3796.33 o 2 12 0 5202.93 5162.14 2385.05 o 4 12 0 1617.35 436.12 1946.98 o 6 12 0 231.56 1527.99 1780.97 o -20 0 1 10227.51 9136.50 3163.61 o -18 0 1 17373.87 15919.27 3458.88 o -16 0 1 6691.69 6571.87 2319.98 o -14 0 1 95.70 114.16 711.31 o -12 0 1 21768.03 22542.25 2311.54 o -10 0 1 100431.55 100273.22 3230.15 o -8 0 1 144784.25 141753.38 3355.18 o -6 0 1 78338.16 80736.66 4154.87 o -4 0 1 191235.77 196643.13 9052.14 o -2 0 1 5690.22 7048.13 435.35 o 2 0 1 166005.09 171811.28 1380.34 o 4 0 1 170729.75 171290.09 2328.41 o 6 0 1 135818.13 132139.08 2239.46 o 8 0 1 71764.77 67722.74 1817.15 o 10 0 1 3898.55 5258.83 834.05 o 12 0 1 9466.29 8517.57 1124.31 o 14 0 1 22215.84 18956.34 3281.72 o 16 0 1 28673.02 33812.64 4732.76 o 18 0 1 20084.11 22136.82 4403.74 o 20 0 1 5509.73 5129.26 3037.06 o -21 1 1 1636.41 1637.28 1778.97 o -19 1 1 5283.88 5595.68 1901.30 o -17 1 1 5681.50 6260.21 1704.41 o -15 1 1 23.99 -410.62 1016.18 o -13 1 1 1637.07 1479.41 592.65 o -11 1 1 14789.96 13830.93 945.55 o -9 1 1 81812.05 77355.86 2371.06 o -7 1 1 40515.79 40676.39 1531.65 o -5 1 1 5881.32 6852.68 458.64 o -3 1 1 2285.09 2663.83 202.35 o -1 1 1 4253.62 4335.75 153.87 o 1 1 1 22463.35 24387.27 357.04 o 3 1 1 142877.00 131020.55 13847.26 o 5 1 1 118879.26 117778.84 1714.32 o 7 1 1 16307.05 18344.19 1456.47 o 9 1 1 8745.59 8853.29 619.92 o 11 1 1 2694.14 3675.14 577.82 o 13 1 1 5053.33 7206.02 1562.23 o 15 1 1 9402.89 9737.23 1958.80 o 17 1 1 6066.90 5558.90 1843.43 o 19 1 1 2992.06 3459.27 2035.28 o -20 2 1 2819.64 3749.35 1982.98 o -18 2 1 1745.60 940.11 1612.74 o -16 2 1 540.84 1828.21 1236.94 o -14 2 1 49.87 -117.30 690.92 o -12 2 1 2727.13 2478.67 757.54 o -10 2 1 11067.01 11598.91 1093.85 o -8 2 1 21849.74 21629.48 1306.83 o -6 2 1 16221.70 14597.43 636.57 o -4 2 1 1014.14 742.78 356.07 o -2 2 1 321.84 557.78 200.50 o 0 2 1 3394.92 3145.88 326.55 o 2 2 1 78493.87 84088.56 1067.78 o 4 2 1 24099.26 24145.11 658.45 o 6 2 1 36370.14 37893.43 1096.39 o 8 2 1 11773.75 11402.87 800.80 o 10 2 1 150.52 125.02 429.51 o 12 2 1 302.13 341.43 673.83 o 14 2 1 2771.52 3530.61 1410.04 o 16 2 1 4783.44 5940.35 1752.72 o 18 2 1 2080.67 934.71 3214.23 o 20 2 1 673.32 1199.39 1644.16 o -19 3 1 11046.04 10887.49 2117.75 o -17 3 1 7294.71 6801.43 1629.79 o -15 3 1 3427.26 4647.87 969.44 o -13 3 1 7101.71 8627.78 1054.64 o -11 3 1 57301.54 54239.82 2138.70 o -9 3 1 83201.73 78285.52 2304.00 o -7 3 1 123018.16 121426.41 2607.44 o -5 3 1 100686.60 103278.48 2564.35 o -3 3 1 21966.13 22047.19 748.94 o -1 3 1 11775.18 12235.41 824.02 o 1 3 1 161934.08 170307.80 3291.94 o 3 3 1 193385.73 206071.05 2106.93 o 5 3 1 158919.55 155519.47 3123.46 o 7 3 1 126858.99 126565.33 2199.66 o 9 3 1 18023.82 16903.44 930.86 o 11 3 1 2202.83 2456.59 551.06 o 13 3 1 7478.65 9126.99 1121.50 o 15 3 1 20124.22 20658.58 2255.09 o 17 3 1 22807.60 20029.45 2478.18 o 19 3 1 8617.67 9333.66 2323.57 o -20 4 1 5720.11 4421.50 2174.23 o -18 4 1 6181.99 6250.51 1841.50 o -16 4 1 3255.06 3631.17 1359.21 o -14 4 1 534.37 81.60 692.84 o -12 4 1 16081.51 16856.77 1346.50 o -10 4 1 30522.55 28076.92 1788.64 o -8 4 1 57997.24 60533.63 2395.77 o -6 4 1 74152.53 70105.59 2412.23 o -4 4 1 17333.19 17256.03 651.66 o -2 4 1 90.55 253.81 420.63 o 0 4 1 372.24 363.38 527.31 o 2 4 1 75752.98 76055.16 1870.73 o 4 4 1 66582.53 71919.03 1733.67 o 6 4 1 40487.55 40538.32 1396.05 o 8 4 1 16087.34 16785.26 967.52 o 10 4 1 3882.57 3845.29 754.37 o 12 4 1 681.51 744.56 667.25 o 14 4 1 9362.35 11796.47 1746.79 o 16 4 1 11419.64 10707.57 1933.30 o 18 4 1 5004.20 2631.86 1763.62 o -19 5 1 401.32 1215.95 2087.27 o -17 5 1 189.59 990.70 1914.85 o -15 5 1 461.03 3060.53 3105.53 o -13 5 1 114.45 41.76 761.11 o -11 5 1 47.67 225.86 662.85 o -9 5 1 8272.75 9973.00 1173.64 o -7 5 1 5666.96 5097.45 816.64 o -5 5 1 654.77 559.19 288.24 o -3 5 1 304.57 39.19 468.50 o -1 5 1 1255.46 1069.02 629.29 o 1 5 1 4339.19 4120.12 593.56 o 3 5 1 5658.58 5229.55 630.79 o 5 5 1 7480.58 8226.42 746.20 o 7 5 1 2059.87 2032.31 494.51 o 9 5 1 1131.87 930.29 706.76 o 11 5 1 349.35 439.06 772.01 o 13 5 1 1088.41 1712.60 979.83 o 15 5 1 821.40 1417.26 1542.69 o 17 5 1 181.05 -314.82 1879.75 o -18 6 1 5467.91 3381.14 2251.81 o -16 6 1 2616.96 2819.17 1352.61 o -14 6 1 53.38 557.27 989.99 o -12 6 1 9436.76 9763.13 1442.51 o -10 6 1 40589.35 39803.68 2390.09 o -8 6 1 64728.24 63214.94 2849.56 o -6 6 1 64023.95 64335.77 2725.29 o -4 6 1 43919.20 46655.34 1556.12 o -2 6 1 621.43 725.76 628.31 o 0 6 1 29441.35 30544.55 2114.41 o 2 6 1 49459.30 46895.14 1874.38 o 4 6 1 88914.21 85591.31 2424.55 o 6 6 1 73008.33 72007.44 2569.96 o 8 6 1 24836.29 23983.38 1856.63 o 10 6 1 1036.64 1632.76 855.49 o 12 6 1 3710.50 3654.95 1150.20 o 14 6 1 9732.82 11123.26 1668.99 o 16 6 1 9561.68 9845.33 2468.88 o 18 6 1 7266.43 6091.00 4656.83 o -17 7 1 3943.80 6099.82 2386.41 o -15 7 1 65.85 361.34 1157.81 o -13 7 1 1584.96 1814.06 1152.01 o -11 7 1 11639.16 11180.66 1475.01 o -9 7 1 42057.82 39309.20 3103.73 o -7 7 1 47553.93 44769.44 2505.30 o -5 7 1 26600.05 24993.49 1843.87 o -3 7 1 3152.14 5089.96 1133.47 o -1 7 1 1357.03 1836.46 834.13 o 1 7 1 19018.49 18562.96 1326.09 o 3 7 1 62622.05 61924.08 2286.98 o 5 7 1 52959.34 58161.57 3447.42 o 7 7 1 18142.76 17408.73 2128.71 o 9 7 1 6505.89 5781.24 1448.33 o 11 7 1 557.46 1101.05 1228.30 o 13 7 1 5611.90 6438.11 2027.55 o 15 7 1 8317.54 7076.88 2242.09 o 17 7 1 4745.76 3484.19 4015.67 o -16 8 1 111.38 610.54 1571.14 o -14 8 1 76.00 -458.32 1138.51 o -12 8 1 11.14 185.42 1051.25 o -10 8 1 78.68 28.05 908.40 o -8 8 1 280.51 889.21 899.10 o -6 8 1 360.47 709.91 952.44 o -4 8 1 725.22 2128.98 1052.57 o -2 8 1 0.73 -230.73 750.50 o 0 8 1 12.56 26.82 756.60 o 2 8 1 425.14 790.76 594.90 o 4 8 1 547.27 428.14 939.75 o 6 8 1 123.31 504.63 1095.44 o 8 8 1 189.83 336.41 1030.77 o 10 8 1 163.79 52.32 1196.68 o 12 8 1 120.35 836.24 1617.35 o 14 8 1 9.73 576.41 1704.18 o -15 9 1 489.81 1516.06 2131.37 o -13 9 1 1505.56 2162.26 1833.58 o -11 9 1 8875.41 10847.71 2400.12 o -9 9 1 13687.96 14684.90 2343.30 o -7 9 1 27588.18 28077.29 2838.81 o -5 9 1 21470.93 25236.09 2689.59 o -3 9 1 4550.00 4258.56 1371.88 o -1 9 1 988.33 270.87 980.82 o 1 9 1 12257.17 12605.05 1294.95 o 3 9 1 22715.81 22649.10 2505.45 o 5 9 1 27507.17 28633.21 2853.86 o 7 9 1 17022.87 17090.08 2544.67 o 9 9 1 2856.72 6375.28 1815.93 o 11 9 1 387.66 291.13 1469.21 o 13 9 1 1886.84 3897.56 2004.42 o -12 10 1 2839.43 5778.35 2135.11 o -10 10 1 8722.28 8764.03 2188.05 o -8 10 1 19850.11 16832.27 3226.88 o -6 10 1 21166.59 22237.75 2699.25 o -4 10 1 5529.79 5811.87 1647.84 o -2 10 1 160.32 487.58 1177.64 o 0 10 1 3934.54 3619.31 1431.31 o 2 10 1 19762.17 19949.11 2576.29 o 4 10 1 25705.27 25588.25 2873.80 o 6 10 1 17156.12 17083.16 2645.23 o 8 10 1 6797.21 9401.33 2334.97 o 10 10 1 414.84 -744.33 1439.38 o 12 10 1 878.11 1631.00 2000.57 o -11 11 1 182.27 -628.17 1858.45 o -9 11 1 77.81 962.03 1736.83 o -7 11 1 324.43 1829.75 1931.91 o -5 11 1 454.57 831.15 1341.94 o -3 11 1 157.06 827.01 1379.30 o -1 11 1 73.31 -346.59 1333.72 o 1 11 1 794.19 438.21 1581.37 o 3 11 1 362.77 535.41 1723.49 o 5 11 1 318.40 1951.93 1935.05 o 7 11 1 542.28 -686.74 2050.26 o 9 11 1 5.66 -1625.75 1693.79 o -6 12 1 4851.47 4797.35 2154.24 o -4 12 1 2931.64 2483.51 1674.48 o -2 12 1 17.39 980.70 1736.99 o 0 12 1 1714.56 3195.09 2077.48 o 2 12 1 3941.21 2178.11 2078.87 o 4 12 1 7075.99 7921.67 2648.62 o 6 12 1 5686.04 5993.98 2887.23 o -20 0 2 3352.74 3619.17 2395.91 o -18 0 2 19438.45 18855.10 3568.55 o -16 0 2 37468.85 31762.62 4201.27 o -14 0 2 43789.39 43508.83 2590.05 o -12 0 2 23600.28 25578.99 1887.87 o -10 0 2 599.03 1677.16 713.51 o -8 0 2 26448.23 29427.69 1657.73 o -6 0 2 62906.40 61129.34 3112.99 o -4 0 2 382421.84 394202.38 6352.52 o -2 0 2 297856.00 310602.88 2198.62 o 0 0 2 172153.98 114494.57 35109.96 o 2 0 2 76283.23 80210.73 1958.80 o 4 0 2 47234.03 44612.82 1065.40 o 6 0 2 159657.47 164913.59 4392.24 o 8 0 2 160281.95 163723.64 2845.92 o 10 0 2 67900.87 67700.70 2047.05 o 12 0 2 26096.34 24195.27 3475.75 o 14 0 2 4908.05 3256.41 1830.67 o 16 0 2 410.60 345.89 1923.47 o 18 0 2 7429.00 7263.64 3062.37 o -21 1 2 119.21 -1073.97 1844.19 o -19 1 2 3960.06 2020.02 1555.96 o -17 1 2 8405.00 9257.22 1863.56 o -15 1 2 12534.97 11943.46 1071.42 o -13 1 2 21589.14 21602.32 1294.33 o -11 1 2 4874.19 5572.21 816.31 o -9 1 2 18637.78 16634.47 1151.73 o -7 1 2 7593.48 7309.91 724.16 o -5 1 2 23991.53 24159.92 1011.15 o -3 1 2 64922.97 68568.27 1023.32 o -1 1 2 101391.55 104747.58 1634.99 o 1 1 2 37021.32 41773.42 581.02 o 3 1 2 1426.89 1263.80 238.40 o 5 1 2 36899.72 35753.49 1006.31 o 7 1 2 14987.70 15362.22 626.85 o 9 1 2 33214.73 33082.16 996.56 o 11 1 2 21115.90 21597.89 967.10 o 13 1 2 2000.27 1975.94 1165.30 o 15 1 2 4.07 -285.16 1049.70 o 17 1 2 477.81 -101.40 1483.30 o 19 1 2 2941.41 5237.48 2348.57 o -20 2 2 1269.48 2921.24 1641.96 o -18 2 2 3270.48 2357.96 1508.92 o -16 2 2 5564.12 6815.69 1182.05 o -14 2 2 5937.99 5811.97 836.05 o -12 2 2 9505.38 13408.22 1322.76 o -10 2 2 543.72 547.64 524.46 o -8 2 2 6309.62 4947.38 694.26 o -6 2 2 15875.67 16081.60 866.38 o -4 2 2 10824.25 10092.34 711.02 o -2 2 2 73934.88 78707.66 1057.21 o 0 2 2 12532.55 12754.39 500.37 o 2 2 2 20238.57 18852.98 768.83 o 4 2 2 3310.85 3728.11 385.72 o 6 2 2 2443.25 4106.98 472.91 o 8 2 2 20876.47 18996.89 927.25 o 10 2 2 12867.49 12805.54 763.54 o 12 2 2 2905.81 2723.80 661.88 o 14 2 2 485.40 1365.49 1207.89 o 16 2 2 252.60 965.45 1375.31 o 18 2 2 477.98 95.26 1716.03 o -21 3 2 1242.90 384.24 1850.02 o -19 3 2 6670.03 6494.81 1847.27 o -17 3 2 23710.95 24889.38 2431.90 o -15 3 2 41188.09 39928.18 2163.11 o -13 3 2 21899.20 20550.09 1472.08 o -11 3 2 7214.71 7377.99 896.58 o -9 3 2 489.39 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