# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_s92 _shelx_title ' 94SRC207 P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 560.64 _exptl_crystal_F_000 1544.00 _reflns_d_resolution_high 0.9186 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.4576 _cell_length_b 13.4941 _cell_length_c 22.0271 _cell_angle_alpha 90.000 _cell_angle_beta 99.479 _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 1 0 0 206121.33 188173.97 52901.74 o 2 0 0 7822.06 7123.98 410.03 o 3 0 0 32793.77 31811.91 1109.24 o 4 0 0 71554.85 77112.48 5655.69 o 5 0 0 45127.21 47452.26 2159.80 o 7 0 0 7217.19 5882.90 1897.84 o 8 0 0 444.09 786.49 2279.82 o 1 1 0 2374.00 2259.36 183.46 o 2 1 0 3618.43 3338.62 307.59 o 3 1 0 24434.31 23473.12 701.39 o 4 1 0 42675.45 43494.38 1329.01 o 5 1 0 32970.28 32060.35 1048.54 o 6 1 0 14203.84 13755.42 1084.32 o 7 1 0 1491.66 1662.79 1189.18 o 8 1 0 2094.52 2853.05 1165.60 o 0 2 0 20977.14 19220.25 987.32 o 1 2 0 12415.81 18676.54 4884.67 o 2 2 0 64.79 273.78 572.25 o 3 2 0 7839.97 6190.84 425.31 o 4 2 0 98403.00 107160.33 5089.36 o 5 2 0 16315.61 15875.67 650.25 o 6 2 0 334.93 754.50 1255.91 o 7 2 0 2559.13 2186.48 1013.39 o 8 2 0 25225.57 24802.84 2308.47 o 1 3 0 106.40 454.39 751.18 o 2 3 0 14175.58 22514.64 4976.62 o 3 3 0 5681.55 5673.48 1483.95 o 4 3 0 22813.32 22532.05 932.65 o 5 3 0 4197.25 4480.98 495.62 o 6 3 0 5245.34 4465.19 741.94 o 7 3 0 3431.74 3725.40 1037.91 o 8 3 0 824.87 552.06 2447.78 o 0 4 0 19975.42 22342.91 1989.14 o 1 4 0 1743.73 2046.15 583.28 o 2 4 0 25242.17 22550.31 1006.02 o 3 4 0 7027.58 7122.78 560.77 o 4 4 0 33117.30 31401.54 1133.38 o 5 4 0 45951.31 45353.06 1361.57 o 6 4 0 5728.04 6960.91 1291.33 o 7 4 0 36848.43 41759.29 2668.84 o 8 4 0 38934.56 41284.73 2877.98 o 1 5 0 33913.71 35053.90 2530.86 o 2 5 0 38418.57 35011.10 1621.95 o 3 5 0 15477.13 15146.87 746.87 o 4 5 0 14506.26 13945.90 857.72 o 5 5 0 14994.46 14880.83 951.48 o 6 5 0 17563.49 18420.10 1410.36 o 7 5 0 17571.56 14550.26 1622.19 o 8 5 0 3192.46 2550.34 1766.73 o 0 6 0 71442.57 62556.73 3198.37 o 1 6 0 39278.39 45602.57 4434.67 o 2 6 0 3172.28 2967.81 909.03 o 3 6 0 70927.93 73229.41 3973.85 o 4 6 0 62669.16 64704.03 1809.53 o 5 6 0 7305.05 6786.92 762.11 o 6 6 0 1541.36 1532.53 877.99 o 7 6 0 436.42 1096.74 948.10 o 8 6 0 8466.73 7210.27 2771.99 o 2 7 0 57.61 556.08 1175.40 o 3 7 0 3590.87 3191.14 686.46 o 4 7 0 590.61 655.68 620.46 o 5 7 0 2915.97 3682.27 1047.01 o 6 7 0 1966.71 2866.04 1047.58 o 1 8 0 87370.70 96234.61 3355.53 o 2 8 0 20925.13 19442.46 1750.46 o 3 8 0 30587.51 33161.43 1735.88 o 4 8 0 32926.70 35090.75 1827.52 o 5 8 0 11077.80 10330.12 1519.66 o 6 8 0 2238.46 2937.39 909.09 o 7 8 0 1040.03 1397.30 776.49 o 1 9 0 750.41 1729.39 1627.79 o 2 9 0 9525.57 9791.14 1427.04 o 3 9 0 33168.02 34161.75 1850.79 o 4 9 0 22092.19 23100.05 1386.28 o 5 9 0 18091.05 18626.12 2059.18 o 6 9 0 16845.18 15825.78 1976.22 o 0 10 0 513.47 945.42 1601.53 o 1 10 0 180.98 524.37 1813.42 o 2 10 0 4500.25 4239.55 1087.49 o 3 10 0 1214.72 1854.80 2064.13 o 4 10 0 25656.48 26067.94 2361.54 o 5 10 0 4987.41 5379.81 1872.07 o 2 11 0 85.35 701.98 1472.54 o 3 11 0 274.52 821.87 1497.70 o 4 11 0 688.70 424.81 848.56 o 5 11 0 2695.48 3422.98 2086.33 o 0 12 0 8386.48 9499.83 2609.29 o 2 12 0 5311.63 5135.37 1336.60 o 4 12 0 9736.85 11036.86 2905.30 o 1 13 0 1213.79 1214.51 1411.01 o 2 13 0 4901.86 5351.68 1669.21 o 3 13 0 6002.95 4662.01 1824.34 o 1 14 0 26801.57 26948.67 3848.59 o 2 14 0 6902.40 7139.82 2358.71 o -8 1 1 886.08 659.43 2510.01 o -7 1 1 7524.45 7310.69 1335.63 o -6 1 1 58.26 747.72 1192.43 o -5 1 1 56472.86 57783.02 3833.19 o -4 1 1 29942.30 30491.49 772.16 o -3 1 1 735.88 700.85 139.09 o -2 1 1 539.24 475.80 109.26 o -1 1 1 44165.52 49491.35 1675.88 o 1 1 1 134.15 300.51 270.63 o 2 1 1 42815.80 44134.47 938.07 o 4 1 1 165.00 989.42 560.91 o 5 1 1 23941.34 23857.38 835.14 o 6 1 1 23430.12 24260.83 1383.65 o 7 1 1 1676.77 1665.05 1171.48 o 8 1 1 135.00 1177.24 1749.15 o -8 2 1 21950.47 21153.73 2132.91 o -7 2 1 21178.41 22462.11 2095.56 o -6 2 1 12425.91 12422.44 1094.78 o -5 2 1 17802.05 17793.56 690.95 o -4 2 1 6932.43 7521.81 568.71 o -3 2 1 558.14 5989.97 5446.39 o -2 2 1 211.64 626.06 271.16 o -1 2 1 53442.43 56718.21 1874.70 o 0 2 1 55391.27 59379.85 2989.93 o 1 2 1 85070.63 84820.60 3028.98 o 2 2 1 39043.58 41574.96 1402.03 o 3 2 1 43030.00 44975.48 1161.31 o 4 2 1 15467.50 15400.85 836.76 o 5 2 1 18802.50 18170.28 892.60 o 6 2 1 490.12 767.00 793.00 o 7 2 1 3129.70 2335.06 856.13 o 8 2 1 7936.25 8164.15 1574.70 o -8 3 1 18.88 831.62 1860.20 o -7 3 1 20766.88 19658.86 1909.04 o -6 3 1 22337.82 21187.73 1360.69 o -5 3 1 6045.28 6074.30 512.45 o -4 3 1 12997.27 13394.67 636.90 o -3 3 1 105026.95 109794.73 6006.91 o -2 3 1 166606.58 177044.36 4960.91 o -1 3 1 321.84 130.19 3955.33 o 0 3 1 2892.12 2614.45 469.58 o 1 3 1 22489.03 24769.20 2428.36 o 2 3 1 8760.00 7811.33 623.96 o 3 3 1 16861.56 14505.20 775.26 o 4 3 1 83768.36 92147.19 2724.12 o 5 3 1 20941.93 21564.25 1024.34 o 6 3 1 5623.66 6442.56 894.16 o 7 3 1 19140.53 18678.78 1883.87 o 8 3 1 27251.86 27590.81 2356.36 o -8 4 1 726.43 912.21 1161.60 o -7 4 1 4362.62 4222.65 1201.78 o -6 4 1 1929.30 1764.31 701.21 o -5 4 1 1074.17 1154.84 323.16 o -4 4 1 3217.92 5582.60 2714.17 o -3 4 1 139.71 564.35 1478.24 o -2 4 1 66.52 166.19 1713.01 o -1 4 1 3989.13 3453.08 546.73 o 1 4 1 851.16 1582.95 620.83 o 2 4 1 11903.92 11268.12 867.67 o 3 4 1 3953.92 3586.50 474.10 o 4 4 1 1947.82 2923.24 764.30 o 5 4 1 2134.06 2331.86 543.24 o 6 4 1 1597.13 1271.43 554.26 o 7 4 1 97.78 759.04 2498.97 o 8 4 1 435.30 560.31 2242.58 o -8 5 1 30.51 147.96 9239.03 o -7 5 1 11978.48 11963.90 1695.04 o -6 5 1 9811.94 10235.13 1158.77 o -5 5 1 119.63 528.58 1163.77 o -4 5 1 290.95 696.73 529.02 o -3 5 1 60103.48 63902.43 2381.80 o -2 5 1 25302.74 23477.46 1042.21 o -1 5 1 664.88 2850.06 1004.60 o 0 5 1 4494.88 3772.72 1162.29 o 1 5 1 21004.53 18680.67 1205.20 o 2 5 1 746.19 336.71 1034.43 o 3 5 1 12516.24 11862.66 850.47 o 4 5 1 20214.75 20117.78 1062.82 o 5 5 1 1027.74 657.65 448.59 o 6 5 1 1410.47 1426.12 698.00 o 7 5 1 10683.81 10866.59 1503.84 o 8 5 1 20348.76 16606.04 3557.00 o -8 6 1 4794.13 6003.12 2754.87 o -7 6 1 10596.62 9905.52 1618.02 o -6 6 1 18713.74 18193.67 1453.38 o -5 6 1 5314.58 6330.11 782.05 o -4 6 1 57.20 1481.22 669.02 o -3 6 1 8682.42 11060.63 1013.87 o -2 6 1 3098.14 3978.99 694.78 o -1 6 1 7768.45 12191.16 4429.54 o 0 6 1 34403.55 30723.38 1742.03 o 1 6 1 51780.74 50666.65 9093.67 o 2 6 1 79192.70 86918.71 6114.66 o 3 6 1 21566.08 22537.48 1287.72 o 4 6 1 25534.81 25216.07 1283.55 o 5 6 1 3156.25 3091.21 616.07 o 6 6 1 355.18 767.28 1251.98 o 7 6 1 241.46 557.64 1730.03 o 8 6 1 2429.85 2198.50 1723.21 o -7 7 1 2028.82 1563.62 708.85 o -6 7 1 1685.29 1874.08 1171.15 o -5 7 1 21957.13 22758.00 1702.20 o -4 7 1 26559.24 26604.66 1280.69 o -3 7 1 4913.69 5500.92 767.40 o -2 7 1 22353.18 22386.91 1726.28 o -1 7 1 73397.05 73243.75 2631.33 o 0 7 1 24422.32 23785.23 1606.08 o 1 7 1 4919.89 4643.06 1004.08 o 2 7 1 27014.34 28227.25 1900.58 o 3 7 1 341.34 651.12 720.36 o 4 7 1 2616.90 2505.04 674.32 o 5 7 1 30233.65 30906.14 1542.04 o 6 7 1 36282.93 36242.73 2263.56 o 7 7 1 12315.48 12300.80 1415.89 o -7 8 1 8703.80 8783.13 1404.42 o -6 8 1 3813.54 3804.05 1121.82 o -5 8 1 4527.03 3928.38 1024.66 o -4 8 1 2806.73 2372.28 797.77 o -3 8 1 508.50 533.25 1052.25 o -2 8 1 348.76 501.96 2244.86 o -1 8 1 4798.61 4038.29 852.74 o 0 8 1 2387.24 10409.68 6421.56 o 1 8 1 234.94 612.25 1818.02 o 2 8 1 20790.47 21349.06 1805.88 o 3 8 1 5986.89 7233.28 1358.78 o 4 8 1 970.91 993.80 982.58 o 5 8 1 153.20 640.51 1156.78 o 6 8 1 1254.72 1897.35 1247.39 o 7 8 1 1299.20 312.37 1452.92 o -6 9 1 2974.14 3465.69 1842.25 o -5 9 1 3461.93 3549.22 1014.06 o -4 9 1 2900.96 3100.23 829.30 o -3 9 1 3126.04 3410.14 726.05 o -2 9 1 1305.27 1102.64 1123.08 o -1 9 1 759.03 1526.06 1466.15 o 0 9 1 6986.06 6606.61 1119.41 o 1 9 1 6422.63 6096.69 1351.38 o 2 9 1 3684.73 3715.23 950.85 o 3 9 1 7024.22 7116.36 1284.56 o 4 9 1 282.91 751.15 943.42 o 5 9 1 1916.79 1368.89 1151.66 o 6 9 1 5221.99 7482.75 1925.86 o -6 10 1 6129.87 6321.38 2475.65 o -5 10 1 8104.76 8691.92 2515.25 o -4 10 1 3005.09 3190.69 1111.30 o -3 10 1 4566.14 5145.27 1640.34 o -2 10 1 2079.05 1628.44 1148.54 o -1 10 1 3051.88 4045.13 1139.53 o 0 10 1 3441.19 3425.61 994.21 o 1 10 1 12964.73 12156.86 1697.63 o 2 10 1 7709.51 7598.70 1502.02 o 3 10 1 6052.31 8390.58 1776.06 o 4 10 1 2278.77 3165.68 1378.94 o -5 11 1 7581.42 7576.76 2321.22 o -4 11 1 15607.63 17299.33 2189.41 o -3 11 1 44439.52 44980.16 3019.48 o -2 11 1 36095.48 37936.33 2912.56 o 0 11 1 2961.47 2531.79 1086.24 o 1 11 1 13083.97 13069.29 1850.83 o 2 11 1 2985.43 2574.26 1099.80 o 3 11 1 13417.37 13095.22 2036.03 o 4 11 1 40714.46 46422.18 3321.56 o 5 11 1 15176.65 14325.58 2936.67 o -4 12 1 31.33 335.76 5350.44 o -3 12 1 112.93 33.59 30406.92 o -2 12 1 3171.28 2447.59 1097.67 o -1 12 1 16827.86 16238.18 2203.34 o 0 12 1 24772.71 28037.49 2652.35 o 1 12 1 27768.87 29802.57 2699.98 o 2 12 1 5436.77 5162.06 1628.86 o 3 12 1 6226.46 6620.22 1785.86 o 4 12 1 8696.23 8148.22 2088.08 o -3 13 1 2693.27 1886.28 1551.02 o -2 13 1 1276.44 2456.95 1438.84 o -1 13 1 1353.43 1863.19 1460.59 o 0 13 1 8848.52 8290.99 1746.43 o 1 13 1 2.28 823.36 2001.08 o 2 13 1 1628.12 1432.81 1798.03 o 3 13 1 360.19 354.10 2856.35 o -2 14 1 567.70 746.21 1758.95 o -1 14 1 1223.61 1032.02 1816.90 o 1 14 1 9069.70 8609.73 2898.85 o 2 14 1 5717.75 6007.15 2449.59 o -8 0 2 206.06 663.44 2817.20 o -7 0 2 1684.82 2071.22 1436.01 o -6 0 2 3219.98 3347.37 1473.68 o -5 0 2 39300.95 35498.31 1292.58 o -4 0 2 2497.61 2439.49 387.06 o -3 0 2 66666.55 71478.67 4681.49 o -2 0 2 3690.62 3902.84 320.14 o -1 0 2 12125.92 12226.55 1476.56 o 1 0 2 189034.44 200085.14 2999.53 o 2 0 2 205985.09 222829.11 7601.37 o 3 0 2 42848.52 41517.59 1447.14 o 4 0 2 127777.57 141943.30 4874.23 o 5 0 2 145729.25 156748.34 6624.99 o 6 0 2 79912.72 82764.98 3673.09 o 7 0 2 1735.58 1922.57 2178.99 o 8 0 2 892.99 1667.27 2094.96 o -8 1 2 8755.32 7639.02 1808.12 o -7 1 2 2120.50 1661.74 1403.65 o -6 1 2 6535.54 8702.27 1458.00 o -5 1 2 3642.99 4388.18 578.96 o -4 1 2 21453.14 18467.59 950.94 o -3 1 2 25225.76 23746.13 871.57 o -2 1 2 65967.97 64818.20 1892.28 o -1 1 2 57138.86 60529.02 682.04 o 1 1 2 25812.93 24985.20 614.50 o 2 1 2 5322.24 5090.76 416.95 o 3 1 2 510.86 640.97 437.82 o 4 1 2 14603.96 13819.41 764.66 o 5 1 2 12997.85 13189.95 709.48 o 6 1 2 3135.66 2888.86 652.81 o 7 1 2 12018.21 10458.72 1556.53 o 8 1 2 6319.72 6052.65 1661.66 o -8 2 2 16314.09 15187.83 1831.97 o -7 2 2 41528.59 41121.05 2493.41 o -6 2 2 1395.39 1611.11 678.18 o -4 2 2 38565.52 36684.61 1418.51 o -3 2 2 120221.48 135981.03 7253.24 o -2 2 2 100308.16 110331.63 4533.45 o -1 2 2 54.81 242.90 365.29 o 0 2 2 15960.33 7346.64 4156.00 o 1 2 2 69783.77 71631.54 2423.15 o 2 2 2 47748.63 47594.36 1193.66 o 3 2 2 2362.87 3093.66 902.60 o 4 2 2 5241.93 4765.36 512.06 o 5 2 2 31921.41 32524.89 1217.55 o 6 2 2 5620.02 5090.88 862.50 o 7 2 2 158.76 703.15 1674.71 o 8 2 2 2750.41 2036.63 1109.34 o -8 3 2 456.73 1149.35 1148.59 o -7 3 2 68.98 627.43 1854.21 o -6 3 2 836.25 730.07 1224.21 o -5 3 2 1224.01 1692.43 638.06 o -4 3 2 422.02 510.83 260.21 o -3 3 2 6983.78 6274.94 467.84 o -2 3 2 49972.20 50395.91 1325.26 o -1 3 2 17249.43 16965.28 2773.88 o 0 3 2 33261.68 32829.73 1092.44 o 1 3 2 6548.23 6466.27 528.28 o 2 3 2 2872.49 2454.42 453.95 o 3 3 2 879.29 988.67 419.30 o 4 3 2 89.23 535.84 1244.24 o 5 3 2 436.82 357.27 925.42 o 6 3 2 7628.92 8330.82 936.46 o 7 3 2 9030.34 8576.02 1454.73 o 8 3 2 10820.87 9950.11 1643.16 o -8 4 2 42323.20 42722.36 2913.22 o -7 4 2 74066.49 79615.67 3351.08 o -6 4 2 63666.68 67281.77 2275.27 o -5 4 2 26978.28 28024.38 1328.96 o -4 4 2 68508.09 78171.47 7342.01 o -3 4 2 116933.77 116543.24 4558.85 o -2 4 2 13178.12 12382.52 716.94 o -1 4 2 38.12 285.60 570.24 o 0 4 2 2699.40 1652.44 642.38 o 1 4 2 27487.24 24457.12 1042.41 o 2 4 2 758.47 717.19 486.04 o 3 4 2 63885.45 72351.14 6853.67 o 4 4 2 3833.48 3642.06 601.00 o 5 4 2 3211.93 3114.62 567.29 o 6 4 2 6503.90 5208.73 900.04 o 7 4 2 19.46 821.87 2192.92 o -8 5 2 578.57 870.25 1691.43 o -7 5 2 3412.11 4532.67 1206.06 o -6 5 2 872.09 1180.23 887.73 o -5 5 2 4142.05 3298.41 496.73 o -4 5 2 9728.01 9413.69 717.22 o -3 5 2 65939.76 68341.70 2523.53 o -2 5 2 21986.57 20145.64 1063.59 o -1 5 2 34539.90 28071.69 1521.96 o 0 5 2 41257.71 36588.47 3165.66 o 1 5 2 1472.48 1451.45 585.51 o 2 5 2 6192.15 5869.66 718.18 o 3 5 2 5763.85 5648.15 793.73 o 4 5 2 942.80 1731.93 526.32 o 5 5 2 10544.86 10365.67 911.44 o 6 5 2 27182.34 27569.25 1774.50 o 7 5 2 17664.27 17757.00 1524.26 o 8 5 2 5928.25 6441.81 2490.78 o -8 6 2 673.98 747.63 1503.79 o -7 6 2 4129.72 4702.29 1237.75 o -6 6 2 581.29 1307.58 763.22 o -5 6 2 3306.06 2806.54 695.55 o -4 6 2 11295.47 11266.54 975.21 o -3 6 2 53430.86 56735.82 3707.91 o -2 6 2 13402.08 12971.53 864.07 o -1 6 2 1452.53 5009.46 3121.11 o 0 6 2 57930.78 58024.50 2233.25 o 1 6 2 150610.20 158617.34 4203.47 o 2 6 2 56453.58 59407.87 2806.86 o 3 6 2 17690.09 18300.61 1219.25 o 4 6 2 11492.42 12118.57 959.80 o 5 6 2 59812.74 58259.70 1926.86 o 6 6 2 21938.50 21146.42 1765.52 o 7 6 2 770.59 468.99 1420.37 o -7 7 2 2141.27 1491.47 797.20 o -6 7 2 126.92 308.74 2476.11 o -5 7 2 714.95 2771.58 1251.01 o -4 7 2 5428.28 6087.03 857.05 o -3 7 2 395.14 910.58 1022.73 o -2 7 2 2145.07 1760.30 454.41 o -1 7 2 2746.93 2880.28 1531.22 o 0 7 2 3240.17 5975.95 2565.59 o 1 7 2 11366.31 10801.80 1328.96 o 3 7 2 1180.43 1026.98 745.61 o 4 7 2 17.15 868.78 1361.32 o 5 7 2 2158.93 3039.15 699.99 o 6 7 2 546.10 266.29 4241.22 o 7 7 2 508.55 990.51 1509.49 o -7 8 2 695.26 691.42 941.28 o -6 8 2 3124.95 3043.46 1119.62 o -5 8 2 8198.34 7817.64 1444.88 o -4 8 2 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