# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_s80 _shelx_title ' 93SRC058 P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 272.42 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.8501 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 9.8960 _cell_length_b 13.4790 _cell_length_c 11.6350 _cell_angle_alpha 90.000 _cell_angle_beta 111.423 _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 3 0 0 1448.78 1201.23 356.25 o 4 0 0 18664.63 14422.63 2119.16 o 5 0 0 27153.04 15952.63 2476.94 o 6 0 0 1685.59 1295.37 459.56 o 7 0 0 6822.84 5746.38 1311.90 o 8 0 0 9470.33 10422.03 2050.37 o 9 0 0 368.08 343.77 198.97 o 10 0 0 4384.78 6089.06 1512.63 o 2 1 0 15843.44 13747.58 1220.62 o 3 1 0 4471.66 2675.83 425.27 o 4 1 0 38608.77 26105.18 2344.23 o 5 1 0 812.11 562.99 165.39 o 6 1 0 20622.35 16711.80 1885.44 o 7 1 0 7998.58 7547.61 1115.50 o 8 1 0 851.17 1025.29 299.69 o 9 1 0 4506.76 5333.25 951.85 o 10 1 0 154.06 214.05 121.45 o 1 2 0 2143.67 2648.75 549.07 o 2 2 0 1055.60 1082.23 207.21 o 3 2 0 15655.48 15051.81 1919.05 o 4 2 0 339.99 412.78 87.93 o 5 2 0 18854.96 15551.98 1593.19 o 6 2 0 3904.25 3223.55 513.23 o 7 2 0 5482.51 4605.53 770.66 o 8 2 0 5233.48 5458.19 922.18 o 9 2 0 321.12 399.20 155.06 o 10 2 0 2049.46 2663.81 579.01 o 1 3 0 22187.79 31812.78 3312.49 o 2 3 0 1271.71 1471.65 226.78 o 3 3 0 934.01 1105.34 249.48 o 4 3 0 1419.76 1416.53 305.14 o 5 3 0 971.78 855.70 213.10 o 6 3 0 1141.11 956.53 237.14 o 7 3 0 782.92 682.27 197.34 o 8 3 0 2027.77 1774.03 420.35 o 9 3 0 1418.58 1692.48 445.23 o 10 3 0 1.68 30.81 81.65 o 1 4 0 8825.85 14096.38 1369.30 o 2 4 0 937.81 1236.79 206.18 o 3 4 0 1254.45 1490.15 305.56 o 4 4 0 2567.78 2410.14 438.59 o 5 4 0 1755.15 1465.98 348.19 o 6 4 0 2.47 33.32 45.80 o 7 4 0 29.27 98.18 101.54 o 8 4 0 160.77 152.14 75.65 o 9 4 0 19.25 27.75 80.60 o 10 4 0 58.52 57.32 67.79 o 1 5 0 36505.48 49571.07 5177.26 o 2 5 0 3828.90 4419.92 633.73 o 3 5 0 3521.15 4720.69 562.49 o 4 5 0 10246.18 11893.03 1409.64 o 5 5 0 2044.64 2284.38 453.92 o 6 5 0 6514.60 6325.28 970.51 o 7 5 0 2298.66 2366.64 514.72 o 8 5 0 55.33 54.99 58.18 o 9 5 0 1328.44 1225.85 355.07 o 1 6 0 2180.80 2233.82 293.28 o 2 6 0 9149.85 12526.27 1410.11 o 3 6 0 14296.58 17142.52 1491.37 o 4 6 0 1443.25 1647.13 346.66 o 5 6 0 21011.90 23937.76 2514.12 o 6 6 0 2617.76 2793.43 542.41 o 7 6 0 3457.66 3290.11 646.03 o 8 6 0 6785.76 6334.95 1038.42 o 9 6 0 53.78 66.53 68.62 o 10 6 0 3024.68 2819.43 639.32 o 1 7 0 44542.06 47267.10 9300.06 o 2 7 0 20216.37 22521.17 2034.13 o 3 7 0 3705.46 3613.56 508.35 o 4 7 0 30378.84 34244.22 3227.27 o 5 7 0 26.04 124.86 73.93 o 6 7 0 15129.15 15755.97 1973.76 o 7 7 0 5858.56 6630.85 1087.83 o 8 7 0 3428.41 3513.98 710.80 o 9 7 0 7444.43 7423.54 1253.36 o 0 8 0 26283.83 27327.29 3784.47 o 1 8 0 213.24 309.16 82.46 o 2 8 0 27911.77 27536.99 5380.11 o 3 8 0 29651.01 33387.15 2530.99 o 4 8 0 47.34 56.91 50.94 o 5 8 0 17530.84 21090.31 2386.27 o 6 8 0 3347.09 3519.42 666.02 o 7 8 0 8104.64 7437.47 1201.94 o 8 8 0 8008.64 7686.57 1243.51 o 9 8 0 504.70 478.96 195.57 o 1 9 0 6752.77 8332.65 1169.82 o 2 9 0 7610.44 7126.56 766.02 o 3 9 0 973.56 1078.14 230.91 o 4 9 0 14520.53 14194.96 1428.26 o 5 9 0 2211.10 2629.42 566.36 o 6 9 0 6685.64 6366.32 1057.38 o 7 9 0 4032.68 4405.46 833.41 o 8 9 0 2335.53 2384.64 552.25 o 0 10 0 1760.01 2774.11 794.46 o 1 10 0 1159.80 1315.20 332.59 o 2 10 0 2769.14 3042.41 425.22 o 3 10 0 7009.88 7223.69 864.04 o 4 10 0 20.70 74.05 61.08 o 5 10 0 2077.64 1977.85 439.99 o 6 10 0 118.78 126.69 81.07 o 7 10 0 1919.02 1757.54 427.32 o 8 10 0 683.16 690.40 250.99 o 1 11 0 1984.77 1941.15 427.11 o 2 11 0 465.22 390.32 104.95 o 3 11 0 2711.15 2840.17 442.42 o 4 11 0 296.02 273.69 95.78 o 5 11 0 0.87 53.89 98.27 o 6 11 0 231.25 180.57 96.09 o 0 12 0 2028.25 1870.13 615.81 o 1 12 0 9.78 28.26 64.94 o 2 12 0 2106.20 1882.00 468.16 o 3 12 0 3900.12 3831.50 542.77 o 4 12 0 26.82 32.50 56.25 o 5 12 0 2868.38 2751.23 485.25 o 6 12 0 592.84 411.77 169.55 o 7 12 0 1326.52 867.27 296.51 o 1 13 0 11418.19 10581.68 1545.29 o 2 13 0 2843.60 2265.44 541.55 o 3 13 0 2938.54 2431.16 561.77 o 4 13 0 6512.59 5968.37 863.10 o 5 13 0 22.23 51.70 71.69 o 6 13 0 3562.24 3133.55 720.98 o 0 14 0 12625.65 9692.63 2106.98 o 1 14 0 2118.01 1935.60 476.08 o 2 14 0 7196.47 5372.32 996.01 o 3 14 0 12160.85 10989.55 1685.00 o 4 14 0 316.73 235.73 98.59 o 5 14 0 7851.16 7087.26 1023.35 o 1 15 0 12771.96 10618.60 1619.61 o 2 15 0 4388.06 3383.64 737.04 o 3 15 0 4675.69 3681.00 651.78 o -11 1 1 110.37 182.92 109.09 o -10 1 1 144.60 228.19 119.32 o -9 1 1 968.67 1059.92 298.22 o -8 1 1 385.28 355.45 134.35 o -7 1 1 1063.71 1051.88 287.85 o -6 1 1 2335.72 1739.58 375.50 o -5 1 1 355.13 273.93 94.98 o -4 1 1 10598.27 7181.80 896.29 o -3 1 1 14449.03 10891.58 2226.30 o -2 1 1 10301.26 9434.95 1172.75 o 1 1 1 9776.90 7917.18 1932.39 o 2 1 1 5522.49 4827.34 428.91 o 3 1 1 6987.82 5274.36 500.89 o 4 1 1 5386.58 3628.76 517.51 o 5 1 1 1752.13 1389.10 284.08 o 6 1 1 1934.10 1632.17 328.40 o 7 1 1 1537.64 1640.93 375.08 o 8 1 1 69.88 107.99 121.36 o 9 1 1 1427.15 1648.42 419.68 o 10 1 1 96.08 184.63 116.68 o -11 2 1 601.44 1040.12 348.10 o -10 2 1 1350.81 1676.69 410.30 o -9 2 1 7.90 36.11 74.45 o -8 2 1 5700.55 5941.75 964.31 o -7 2 1 11751.96 11448.30 1499.85 o -6 2 1 899.27 695.93 213.77 o -5 2 1 31565.80 21762.05 3391.40 o -4 2 1 844.46 733.66 189.47 o -2 2 1 8258.42 9430.16 945.36 o -1 2 1 22299.60 27402.56 1906.86 o 1 2 1 2775.71 2833.36 307.92 o 2 2 1 37950.38 31616.72 3401.06 o 3 2 1 2296.39 2287.73 386.22 o 4 2 1 5144.03 4985.16 673.98 o 5 2 1 14935.00 10578.50 1232.69 o 6 2 1 2005.60 1764.87 370.21 o 7 2 1 1968.77 1803.67 388.33 o 8 2 1 3390.19 3593.25 688.60 o 9 2 1 473.13 614.34 217.10 o 10 2 1 4666.80 6782.34 1189.17 o -10 3 1 264.26 463.47 171.30 o -9 3 1 8270.10 8302.38 1304.33 o -8 3 1 2641.25 2468.59 515.88 o -7 3 1 14579.53 13486.67 1565.60 o -6 3 1 19638.04 15061.71 1778.23 o -5 3 1 1366.62 1359.98 294.43 o -3 3 1 8541.50 10521.90 1164.18 o -2 3 1 36167.64 41026.92 4134.79 o -1 3 1 55796.06 52794.63 4740.09 o 0 3 1 374.02 718.36 114.88 o 1 3 1 49313.74 51563.09 4707.84 o 2 3 1 157.40 222.29 72.22 o 3 3 1 23507.12 26065.29 2310.60 o 4 3 1 34156.55 34771.66 3000.82 o 5 3 1 2064.14 1723.56 352.02 o 6 3 1 17330.12 13648.69 1571.08 o 7 3 1 6896.95 6516.16 949.25 o 8 3 1 2184.32 2374.39 466.98 o 9 3 1 6789.80 7620.90 1223.04 o 10 3 1 6.78 4.36 79.56 o -10 4 1 3512.08 4310.42 850.75 o -9 4 1 63.67 123.95 87.15 o -8 4 1 12184.47 11697.40 1476.64 o -7 4 1 8143.38 7107.35 1074.39 o -6 4 1 6519.67 5864.49 913.89 o -5 4 1 29567.06 25524.00 5422.35 o -4 4 1 810.62 1145.54 263.25 o -3 4 1 41854.74 47266.45 5080.08 o -2 4 1 12561.31 19021.41 1761.38 o -1 4 1 2545.98 3172.94 519.71 o 0 4 1 40262.13 42811.43 6632.83 o 1 4 1 9819.17 10568.01 785.53 o 2 4 1 31757.16 31950.27 3382.22 o 3 4 1 22982.33 26060.67 2372.49 o 4 4 1 4263.87 4286.06 661.53 o 5 4 1 43448.69 40389.75 3573.65 o 6 4 1 4155.31 3786.82 627.89 o 7 4 1 6694.97 6896.43 1024.71 o 8 4 1 6080.15 6169.39 970.99 o 9 4 1 353.58 405.90 157.70 o 10 4 1 4605.51 5968.05 1096.58 o -10 5 1 520.04 740.95 255.51 o -9 5 1 4569.36 4706.33 868.36 o -8 5 1 460.70 441.89 158.70 o -7 5 1 8742.86 8807.68 1271.02 o -6 5 1 14046.63 14812.51 1800.36 o -5 5 1 137.42 100.27 75.22 o -4 5 1 20898.63 20347.83 2127.99 o -3 5 1 4125.35 4111.69 515.88 o -2 5 1 20673.51 26580.69 2900.84 o -1 5 1 41720.10 53447.71 3836.52 o 0 5 1 5.16 38.61 19.93 o 1 5 1 62543.26 72284.19 4831.61 o 2 5 1 11763.15 15494.32 1282.57 o 3 5 1 14616.27 19012.09 1904.64 o 4 5 1 18681.60 20276.36 2111.55 o 5 5 1 896.14 1147.81 294.01 o 6 5 1 14019.55 14303.21 1783.21 o 7 5 1 3118.81 2977.64 587.02 o 8 5 1 2118.70 2148.48 463.52 o 9 5 1 3769.28 3950.61 768.69 o -10 6 1 1698.84 1775.28 463.23 o -9 6 1 47.35 59.91 66.69 o -8 6 1 2623.08 2746.99 582.33 o -7 6 1 471.80 491.18 182.10 o -6 6 1 3261.04 3821.61 689.94 o -5 6 1 7169.34 7828.67 1127.44 o -4 6 1 401.81 557.41 174.33 o -3 6 1 4738.13 5475.78 644.29 o -2 6 1 10451.33 12861.99 1663.90 o -1 6 1 32.86 67.50 43.32 o 0 6 1 13111.04 18869.79 1365.28 o 1 6 1 138.59 151.16 52.42 o 2 6 1 15323.12 15018.34 1967.09 o 3 6 1 11207.33 12435.04 1163.41 o 4 6 1 2022.35 2231.45 453.81 o 5 6 1 8698.56 9715.69 1308.78 o 6 6 1 309.73 312.80 124.33 o 7 6 1 3269.04 3303.82 613.17 o 8 6 1 2695.49 2623.28 542.56 o 9 6 1 169.52 131.96 90.10 o -10 7 1 79.52 76.04 108.11 o -9 7 1 167.42 202.47 102.04 o -8 7 1 122.49 120.30 87.41 o -7 7 1 285.46 358.70 138.02 o -6 7 1 68.60 112.50 93.91 o -5 7 1 593.88 979.47 271.34 o -4 7 1 459.43 588.39 149.99 o -3 7 1 14.92 123.94 50.93 o -2 7 1 1447.20 1909.82 387.22 o -1 7 1 1123.61 2082.69 367.01 o 0 7 1 12.98 81.78 36.32 o 1 7 1 170.93 116.03 49.89 o 2 7 1 8783.28 9330.51 876.76 o 3 7 1 82.13 163.68 66.43 o 4 7 1 2597.62 2981.42 550.01 o 5 7 1 599.65 561.13 190.60 o 6 7 1 893.42 1146.13 312.17 o 7 7 1 77.11 85.07 70.97 o 8 7 1 91.72 132.07 78.85 o 9 7 1 38.49 60.29 63.90 o -9 8 1 23.11 33.40 59.89 o -8 8 1 638.57 685.13 237.25 o -7 8 1 1100.21 1204.42 328.14 o -6 8 1 11.85 146.16 122.65 o -5 8 1 1185.54 1264.31 325.16 o -4 8 1 497.07 450.33 131.86 o -3 8 1 2918.96 3551.85 644.16 o -2 8 1 1815.88 1887.40 376.43 o -1 8 1 533.01 483.26 160.72 o 0 8 1 4287.45 4763.88 521.47 o 1 8 1 647.74 808.73 167.07 o 2 8 1 1294.29 1327.41 236.26 o 3 8 1 30.03 47.21 44.38 o 4 8 1 399.28 425.60 145.20 o 5 8 1 4164.14 3901.89 695.05 o 6 8 1 1179.16 1060.37 298.70 o 7 8 1 116.85 139.65 90.45 o 8 8 1 199.36 164.61 90.10 o 9 8 1 37.25 55.26 89.18 o -9 9 1 2585.36 2752.43 646.40 o -8 9 1 345.66 349.58 149.18 o -7 9 1 6122.17 6372.51 1111.18 o -6 9 1 4881.00 4738.86 845.35 o -5 9 1 105.08 119.50 88.08 o -4 9 1 2890.36 3219.46 516.15 o -3 9 1 897.74 665.57 199.20 o -2 9 1 7342.90 7423.31 751.58 o -1 9 1 17390.54 17567.87 2387.46 o 0 9 1 619.84 1059.98 281.92 o 1 9 1 17024.92 20976.87 1662.55 o 2 9 1 4464.40 5475.93 655.51 o 3 9 1 3094.22 3078.13 444.79 o 4 9 1 9705.91 10317.81 1141.12 o 6 9 1 9068.20 9144.79 1372.76 o 7 9 1 913.49 876.02 282.31 o 8 9 1 1159.18 1138.19 324.04 o -8 10 1 7094.66 7288.49 1254.52 o -7 10 1 3700.67 3390.71 678.99 o -6 10 1 6696.36 7313.71 1194.49 o -5 10 1 11916.66 11783.00 1339.25 o -4 10 1 29.55 30.64 85.24 o -3 10 1 12088.25 10755.74 1090.32 o -2 10 1 10622.39 13031.80 1634.56 o -1 10 1 430.19 503.14 176.48 o 0 10 1 23038.97 26246.39 2732.20 o 1 10 1 2966.95 2697.70 384.16 o 2 10 1 21035.02 23948.22 1959.40 o 3 10 1 14791.53 15037.73 1491.65 o 4 10 1 2490.81 2363.62 388.45 o 5 10 1 19970.71 17902.24 2069.34 o 6 10 1 784.24 691.79 240.37 o 7 10 1 6282.13 6368.23 1108.84 o 8 10 1 3005.44 2904.23 658.74 o -8 11 1 504.46 576.17 224.47 o -7 11 1 7194.55 6899.03 1181.99 o -6 11 1 8533.10 8520.12 1360.84 o -5 11 1 1465.24 1372.67 296.00 o -4 11 1 15941.32 16502.18 1669.09 o -3 11 1 4622.99 4197.92 562.92 o -2 11 1 5387.21 5560.51 928.10 o -1 11 1 15862.38 16279.50 2020.10 o 0 11 1 158.74 189.24 120.84 o 1 11 1 25218.75 27163.14 2032.34 o 2 11 1 8751.23 8925.48 958.16 o 3 11 1 5453.81 5951.43 785.29 o 4 11 1 18615.52 18069.90 1776.27 o 5 11 1 15.42 78.96 73.71 o 6 11 1 12931.96 10572.35 1480.84 o 7 11 1 3760.20 3644.63 754.96 o -7 12 1 1985.62 1680.52 440.50 o -6 12 1 3065.10 3158.01 658.28 o -5 12 1 10288.35 8995.04 1116.68 o -4 12 1 475.40 507.94 150.77 o -3 12 1 10105.40 9822.62 1031.13 o -2 12 1 12962.04 12436.31 1710.22 o -1 12 1 3447.57 3398.97 675.76 o 0 12 1 21692.97 21886.91 2574.41 o 1 12 1 21.55 21.68 61.08 o 2 12 1 14946.90 14079.27 1349.89 o 3 12 1 9943.54 9272.71 1091.66 o 4 12 1 359.89 304.00 109.48 o 5 12 1 7233.66 7070.95 1151.01 o 6 12 1 303.68 292.94 133.50 o -6 13 1 3325.77 3446.92 761.88 o -5 13 1 854.81 875.71 234.33 o -4 13 1 12518.52 10893.83 1342.64 o -3 13 1 3044.21 2812.09 616.65 o -2 13 1 2367.31 1858.36 449.90 o -1 13 1 5294.19 4557.79 852.80 o 0 13 1 1133.79 942.08 289.67 o 1 13 1 9549.15 8276.46 1313.77 o 2 13 1 995.33 935.40 307.65 o 3 13 1 4357.60 4199.76 679.21 o 4 13 1 4531.63 4548.21 697.18 o 5 13 1 61.86 52.65 68.49 o -5 14 1 1392.75 1390.96 326.80 o -4 14 1 24.65 67.91 79.53 o -3 14 1 599.08 740.68 260.77 o -2 14 1 315.04 220.18 118.94 o -1 14 1 1015.67 739.31 261.98 o 0 14 1 1158.43 731.47 249.07 o 1 14 1 208.91 48.73 72.09 o 2 14 1 224.52 236.09 118.54 o 3 14 1 364.86 330.77 128.67 o 4 14 1 37.57 56.25 58.94 o -3 15 1 207.46 84.12 89.18 o -1 15 1 253.07 105.47 100.40 o 0 15 1 122.02 181.04 112.61 o 1 15 1 686.91 494.20 207.31 o 2 15 1 307.70 281.57 158.66 o 3 15 1 274.34 296.09 124.36 o -11 0 2 2088.27 3306.32 1016.42 o -10 0 2 5160.16 6213.34 1515.82 o -9 0 2 57.13 199.57 178.64 o -8 0 2 15497.05 15624.25 2777.99 o -7 0 2 8550.11 9133.67 1777.86 o -6 0 2 5275.66 3665.21 886.40 o -5 0 2 25117.93 18045.72 2642.73 o -4 0 2 17.76 2.18 45.29 o 0 0 2 74210.47 54316.11 4565.71 o 1 0 2 726.21 895.78 161.52 o 2 0 2 18766.97 14131.27 1859.14 o 3 0 2 12604.84 8335.73 1286.03 o 4 0 2 3908.71 2759.50 607.52 o 5 0 2 28586.64 24431.79 3094.28 o 6 0 2 2459.49 2183.98 556.81 o 7 0 2 11021.72 8988.71 1854.42 o 8 0 2 4108.02 4854.27 1202.90 o 9 0 2 2267.95 3045.44 914.74 o 10 0 2 5700.34 8812.05 2087.23 o -11 1 2 1165.80 1734.33 470.26 o -10 1 2 944.68 1250.87 339.20 o -9 1 2 10285.64 12383.25 1716.68 o -8 1 2 4685.96 4308.77 765.51 o -7 1 2 11346.01 10935.32 1426.69 o -6 1 2 18183.27 13270.83 1551.25 o -5 1 2 8760.20 7298.79 950.35 o -4 1 2 43943.85 28765.20 2468.58 o -3 1 2 85.05 84.72 32.77 o -1 1 2 47613.77 46064.01 4034.56 o 0 1 2 185.61 249.93 50.38 o 1 1 2 28618.63 18535.86 1431.05 o 2 1 2 3349.84 2362.98 459.30 o 3 1 2 20397.52 13753.44 1326.69 o 4 1 2 31966.51 24306.63 2199.75 o 5 1 2 601.08 429.67 129.73 o 6 1 2 15122.14 13779.25 1571.93 o 7 1 2 3535.98 3510.23 590.56 o 8 1 2 5927.49 6629.14 1069.49 o 9 1 2 6406.01 8212.65 1318.09 o 10 1 2 2.92 50.84 64.70 o -11 2 2 741.92 987.14 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