# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_sbr _shelx_title ' SBR1DEL in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 359.63 _exptl_crystal_F_000 896.00 _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 -8 0 -6 1763.49 1608.70 246.33 o -6 0 -6 1159.37 916.46 242.31 o -4 0 -6 26.55 52.79 253.37 o -2 0 -6 1844.39 1678.58 284.04 o 0 0 -6 1465.26 1363.88 222.20 o 2 0 -6 2601.03 2566.88 253.87 o 4 0 -6 4868.12 4526.98 373.02 o 6 0 -6 326.24 353.91 292.08 o 8 0 -6 2457.70 2216.99 293.59 o -7 1 -6 477.88 148.57 272.98 o -5 1 -6 2211.80 2433.42 526.35 o -3 1 -6 4600.06 3882.44 222.45 o -1 1 -6 2376.12 1902.77 317.22 o 1 1 -6 755.82 740.06 228.23 o 3 1 -6 4006.60 3565.98 363.21 o 5 1 -6 2804.77 2534.50 204.47 o 7 1 -6 2338.45 1986.65 188.05 o -8 2 -6 121.07 -119.56 157.94 o -6 2 -6 183.08 152.30 292.33 o -4 2 -6 1018.56 1194.71 358.94 o -2 2 -6 15.94 -79.02 158.18 o 0 2 -6 476.87 575.74 157.20 o 2 2 -6 226.56 366.84 180.98 o 4 2 -6 374.59 384.97 151.83 o 6 2 -6 769.57 733.82 151.77 o 8 2 -6 202.95 244.32 165.84 o -7 3 -6 41.63 26.54 167.49 o -5 3 -6 854.04 448.00 168.65 o -3 3 -6 1051.59 848.21 168.99 o -1 3 -6 750.83 835.67 169.94 o 1 3 -6 702.03 768.31 262.42 o 3 3 -6 1222.52 891.06 327.27 o 5 3 -6 116.49 90.95 144.94 o 7 3 -6 476.81 245.18 264.68 o -6 4 -6 482.13 439.81 174.18 o -4 4 -6 233.85 384.11 201.59 o -2 4 -6 517.99 395.19 178.53 o 0 4 -6 1560.83 1136.25 172.78 o 2 4 -6 513.71 436.10 165.72 o 4 4 -6 1634.93 1538.07 176.67 o 6 4 -6 683.32 386.69 247.09 o -3 5 -6 4287.64 3566.26 217.01 o -1 5 -6 1669.46 1218.11 166.43 o 1 5 -6 1359.88 1069.18 179.31 o 3 5 -6 2367.23 1733.23 213.43 o -13 1 -5 372.21 271.94 309.67 o -11 1 -5 1407.05 1432.26 174.82 o -9 1 -5 1166.17 983.73 155.16 o -7 1 -5 33.82 145.53 162.13 o -5 1 -5 2362.91 2702.67 171.99 o -3 1 -5 276.01 259.50 126.72 o -1 1 -5 2833.39 3019.08 187.52 o 1 1 -5 3891.78 4277.43 191.28 o 3 1 -5 694.83 777.31 146.66 o 5 1 -5 3833.87 4046.04 191.54 o 7 1 -5 1524.57 1407.33 222.20 o 9 1 -5 415.05 476.35 132.79 o 11 1 -5 1718.87 1668.94 199.20 o 13 1 -5 226.57 269.96 198.57 o 15 1 -5 1222.64 1032.96 193.66 o -14 2 -5 625.96 670.28 246.08 o -12 2 -5 1954.14 1726.90 184.10 o -10 2 -5 2865.07 2761.49 190.71 o -8 2 -5 280.45 161.19 141.70 o -6 2 -5 6143.61 6158.67 223.43 o -4 2 -5 5353.17 6032.50 226.97 o -2 2 -5 2963.65 2895.29 171.33 o 0 2 -5 3669.78 3963.69 479.84 o 2 2 -5 2607.09 3259.47 498.45 o 4 2 -5 3355.00 3571.27 343.11 o 6 2 -5 7360.73 7564.90 231.89 o 8 2 -5 736.85 631.08 144.12 o 10 2 -5 3300.11 3153.74 211.97 o 12 2 -5 4807.35 3949.37 220.39 o 14 2 -5 4673.60 4515.56 296.15 o -13 3 -5 245.76 359.76 224.73 o -11 3 -5 3226.36 3155.78 224.54 o -9 3 -5 1001.67 826.90 193.80 o -7 3 -5 976.16 870.28 228.49 o -5 3 -5 1336.57 1427.96 248.59 o -3 3 -5 4579.76 4847.45 672.64 o -1 3 -5 7154.34 7533.92 591.70 o 1 3 -5 2359.31 2543.27 173.93 o 3 3 -5 3347.68 3160.72 176.83 o 5 3 -5 7440.75 7102.72 225.27 o 7 3 -5 2818.69 2751.00 282.78 o 9 3 -5 2823.15 2651.92 185.91 o 11 3 -5 2198.63 1706.31 203.48 o 13 3 -5 2915.50 2805.26 201.57 o -12 4 -5 707.20 622.42 166.39 o -10 4 -5 266.72 468.58 185.20 o -8 4 -5 1757.03 1715.41 256.39 o -6 4 -5 671.49 531.10 136.75 o -4 4 -5 1044.71 1051.20 160.12 o -2 4 -5 1098.66 1092.69 139.37 o 0 4 -5 682.15 727.32 296.10 o 2 4 -5 1308.88 1320.08 200.84 o 4 4 -5 1534.72 1635.66 161.18 o 6 4 -5 907.59 1148.83 233.76 o 8 4 -5 1088.44 1119.19 166.65 o 10 4 -5 1902.95 1479.97 345.87 o 12 4 -5 2348.88 2080.00 204.65 o -11 5 -5 158.03 336.98 262.17 o -9 5 -5 67.04 62.22 142.82 o -7 5 -5 21.95 120.39 162.63 o -5 5 -5 719.51 644.24 138.10 o -3 5 -5 1031.55 1101.33 241.81 o -1 5 -5 208.52 180.92 122.45 o 1 5 -5 289.91 549.77 144.00 o 3 5 -5 153.24 149.04 123.25 o 5 5 -5 184.19 144.17 138.41 o 7 5 -5 1587.56 1477.88 187.01 o 9 5 -5 260.54 258.73 176.58 o 11 5 -5 440.78 607.43 240.10 o 13 5 -5 675.55 595.38 210.64 o -10 6 -5 194.11 271.36 171.75 o -8 6 -5 201.76 156.73 160.18 o -6 6 -5 753.70 878.76 172.43 o -4 6 -5 576.12 547.30 144.78 o -2 6 -5 1475.68 1574.32 169.13 o 0 6 -5 566.62 569.84 145.12 o 2 6 -5 786.36 748.94 145.01 o 4 6 -5 1475.60 1296.98 164.57 o 6 6 -5 2399.89 1989.00 221.96 o 8 6 -5 396.49 381.56 166.40 o 10 6 -5 176.58 22.31 153.29 o 12 6 -5 1392.53 1143.73 191.79 o -9 7 -5 907.43 844.93 195.31 o -7 7 -5 344.71 399.37 222.20 o -5 7 -5 1423.55 1159.91 224.21 o -3 7 -5 807.71 747.36 155.97 o -1 7 -5 2918.57 2428.32 185.31 o 1 7 -5 1963.04 1648.69 166.90 o 3 7 -5 813.28 590.50 173.19 o 5 7 -5 2105.50 2066.46 195.83 o 7 7 -5 1655.00 1402.14 172.28 o 9 7 -5 904.29 847.55 164.05 o -8 8 -5 946.73 776.88 184.31 o -6 8 -5 822.56 845.31 181.71 o -4 8 -5 801.80 673.94 167.81 o -2 8 -5 1418.69 1214.11 187.29 o 0 8 -5 1582.00 1579.52 171.54 o 2 8 -5 1145.27 1021.19 167.15 o 4 8 -5 1750.52 1805.81 177.67 o 6 8 -5 2203.72 1998.03 209.63 o 8 8 -5 1484.52 1292.89 217.93 o -5 9 -5 963.84 627.21 167.32 o -3 9 -5 1079.32 645.71 185.62 o -1 9 -5 696.93 375.35 278.00 o 1 9 -5 489.17 494.22 188.54 o 3 9 -5 835.83 634.61 172.88 o 5 9 -5 1690.26 1474.95 297.86 o -18 0 -4 274.48 218.68 270.97 o -16 0 -4 3349.06 2888.62 307.16 o -14 0 -4 2976.86 2927.33 287.56 o -12 0 -4 956.26 936.56 241.30 o -10 0 -4 4087.83 4366.11 255.88 o -8 0 -4 7358.83 8789.03 310.18 o -6 0 -4 5290.79 5968.27 264.43 o -4 0 -4 7408.18 9491.33 302.64 o -2 0 -4 1601.11 1809.79 185.50 o 0 0 -4 7006.87 7658.41 303.64 o 2 0 -4 6131.41 7285.90 277.50 o 4 0 -4 7359.55 9802.51 335.31 o 6 0 -4 8115.79 9481.27 296.60 o 8 0 -4 7331.61 8575.88 308.67 o 10 0 -4 6683.34 6831.95 309.67 o 12 0 -4 935.55 1138.15 281.02 o 14 0 -4 7377.73 7460.34 350.39 o 16 0 -4 1813.86 1707.23 279.01 o 18 0 -4 3612.70 3257.62 342.85 o -17 1 -4 353.84 439.99 202.45 o -15 1 -4 4.84 124.85 143.61 o -13 1 -4 311.94 289.28 209.63 o -11 1 -4 2137.95 2072.47 195.31 o -9 1 -4 2556.03 2868.52 414.24 o -7 1 -4 960.76 1073.24 128.39 o -5 1 -4 1130.86 1191.35 123.67 o -3 1 -4 3277.88 3452.02 146.98 o -1 1 -4 1836.59 2271.49 126.48 o 1 1 -4 4134.31 4940.66 545.70 o 3 1 -4 4019.37 5420.19 167.57 o 5 1 -4 6803.08 8443.71 573.85 o 7 1 -4 7804.09 8983.53 219.54 o 9 1 -4 1537.40 1655.90 173.44 o 11 1 -4 3307.46 3535.96 203.77 o 13 1 -4 9244.90 8966.21 262.16 o 15 1 -4 3738.62 3187.60 224.09 o 17 1 -4 1280.71 1228.04 204.36 o -18 2 -4 188.46 435.53 250.61 o -16 2 -4 88.04 282.13 184.80 o -14 2 -4 380.37 64.63 350.39 o -12 2 -4 136.26 135.93 137.55 o -10 2 -4 383.45 136.42 130.72 o -8 2 -4 447.11 179.42 134.99 o -6 2 -4 2256.47 2681.36 146.28 o -4 2 -4 1351.66 1443.74 135.08 o -2 2 -4 325.41 637.86 232.76 o 0 2 -4 1072.83 1145.02 117.67 o 2 2 -4 1002.39 1491.60 218.43 o 4 2 -4 100.25 -0.85 114.46 o 6 2 -4 613.22 648.72 109.26 o 8 2 -4 1107.24 1140.17 154.48 o 10 2 -4 174.72 122.66 271.97 o 12 2 -4 1608.00 1638.36 160.77 o 14 2 -4 102.92 -88.21 149.95 o 16 2 -4 1000.51 1157.35 161.78 o 18 2 -4 793.53 803.47 185.25 o -17 3 -4 137.77 403.75 397.90 o -15 3 -4 188.30 354.77 170.92 o -13 3 -4 71.69 54.92 342.35 o -11 3 -4 400.04 321.28 147.73 o -9 3 -4 443.39 527.56 141.91 o -7 3 -4 1010.65 1055.46 127.59 o -5 3 -4 1010.35 1247.04 141.83 o -3 3 -4 304.70 345.04 116.04 o -1 3 -4 84.35 133.74 123.17 o 1 3 -4 419.30 383.30 105.07 o 3 3 -4 437.11 474.50 117.16 o 5 3 -4 196.49 376.29 116.91 o 7 3 -4 1426.87 1852.59 156.51 o 9 3 -4 833.69 735.72 145.77 o 11 3 -4 248.66 406.30 129.68 o 13 3 -4 2143.85 2250.86 223.50 o 15 3 -4 915.27 828.71 183.38 o 17 3 -4 83.50 186.25 201.34 o -16 4 -4 1004.08 946.84 175.73 o -14 4 -4 2134.01 2136.15 193.86 o -12 4 -4 159.33 153.45 275.24 o -10 4 -4 2529.03 2925.55 177.31 o -8 4 -4 2844.20 3047.09 162.80 o -6 4 -4 2395.69 2948.74 640.97 o -4 4 -4 4526.73 4856.08 438.37 o -2 4 -4 261.92 202.32 112.30 o 0 4 -4 3241.98 3372.42 168.58 o 2 4 -4 3615.47 4059.10 328.78 o 4 4 -4 4133.16 4578.34 193.03 o 6 4 -4 3218.60 3413.21 164.68 o 8 4 -4 5845.93 6339.23 213.80 o 10 4 -4 951.93 747.95 133.35 o 12 4 -4 2098.74 2096.71 243.32 o 14 4 -4 1144.39 1524.98 187.82 o 16 4 -4 911.24 784.05 195.17 o -15 5 -4 373.14 704.86 297.61 o -13 5 -4 733.76 735.39 184.49 o -11 5 -4 1603.85 1289.04 334.81 o -9 5 -4 3798.81 3824.72 585.42 o -7 5 -4 319.76 301.30 138.17 o -5 5 -4 2083.77 2171.66 148.73 o -3 5 -4 947.18 1210.78 121.01 o -1 5 -4 3925.04 4455.06 177.53 o 1 5 -4 5445.02 6264.97 400.16 o 3 5 -4 5608.46 6173.63 212.08 o 5 5 -4 5829.58 6294.23 203.64 o 7 5 -4 7066.14 6974.12 217.29 o 9 5 -4 1146.52 1168.75 154.24 o 11 5 -4 3759.43 3732.35 450.69 o 13 5 -4 6838.81 6276.61 250.61 o 15 5 -4 3513.23 3219.50 293.08 o 17 5 -4 1834.91 1707.17 197.64 o -16 6 -4 715.07 686.19 176.48 o -14 6 -4 672.90 609.98 165.59 o -12 6 -4 1206.18 1189.35 167.74 o -10 6 -4 1050.75 877.86 211.64 o -8 6 -4 1649.01 1609.07 191.28 o -6 6 -4 7871.85 7889.17 559.78 o -4 6 -4 5484.20 5842.89 271.97 o -2 6 -4 2809.80 2988.97 172.94 o 0 6 -4 2763.40 2813.86 181.48 o 2 6 -4 2425.97 2184.55 333.81 o 4 6 -4 1076.78 1187.40 154.84 o 6 6 -4 3526.81 3480.74 386.34 o 8 6 -4 1561.17 1401.77 158.14 o 10 6 -4 2430.63 2323.17 173.39 o 12 6 -4 1948.26 1882.66 205.61 o 14 6 -4 1996.60 1666.80 198.00 o 16 6 -4 913.97 635.28 189.75 o -15 7 -4 164.11 54.94 168.33 o -13 7 -4 252.90 278.65 315.71 o -11 7 -4 1338.58 1568.44 296.60 o -9 7 -4 359.27 409.36 185.00 o -7 7 -4 302.31 197.15 130.29 o -5 7 -4 1153.29 1151.22 140.58 o -3 7 -4 3380.40 3775.74 204.61 o -1 7 -4 1011.14 1056.10 138.10 o 1 7 -4 853.88 1174.30 335.56 o 3 7 -4 1850.01 2106.31 344.11 o 5 7 -4 1964.47 2177.22 407.45 o 7 7 -4 1342.51 1130.67 161.62 o 9 7 -4 867.36 584.13 172.60 o 11 7 -4 491.97 457.57 169.99 o 13 7 -4 1467.56 1390.84 178.37 o 15 7 -4 1298.17 1153.58 196.25 o -14 8 -4 223.06 360.62 292.08 o -12 8 -4 51.34 -220.17 177.87 o -10 8 -4 77.71 50.52 155.07 o -8 8 -4 9.20 -212.12 150.99 o -6 8 -4 421.05 227.38 184.25 o -4 8 -4 222.18 164.78 140.31 o -2 8 -4 158.96 91.48 149.35 o 0 8 -4 328.97 525.04 149.64 o 2 8 -4 205.36 291.20 176.24 o 4 8 -4 887.91 1033.80 152.93 o 6 8 -4 80.04 -22.71 133.13 o 8 8 -4 240.33 236.45 145.68 o 10 8 -4 51.93 339.76 264.68 o 12 8 -4 5.75 37.75 166.07 o 14 8 -4 54.02 161.72 155.32 o -11 9 -4 832.27 918.02 219.44 o -9 9 -4 666.19 475.09 260.41 o -7 9 -4 1242.81 1367.18 284.29 o -5 9 -4 470.67 215.63 158.34 o -3 9 -4 875.52 682.81 224.89 o -1 9 -4 274.63 207.27 129.20 o 1 9 -4 1770.40 1673.56 182.39 o 3 9 -4 2557.69 2223.73 190.37 o 5 9 -4 891.51 792.10 155.70 o 7 9 -4 1224.65 1099.57 285.54 o 9 9 -4 549.75 647.17 180.99 o 11 9 -4 419.08 427.42 148.91 o -10 10 -4 411.36 643.91 201.48 o -8 10 -4 704.40 977.04 275.24 o -6 10 -4 3513.89 3376.23 276.43 o -4 10 -4 2369.18 2409.89 300.12 o -2 10 -4 1342.60 1102.89 216.92 o 0 10 -4 1331.38 1473.73 178.07 o 2 10 -4 1617.53 1655.20 176.31 o 4 10 -4 1080.85 1049.27 188.02 o 6 10 -4 2981.10 2828.33 328.78 o 8 10 -4 499.07 598.24 162.86 o 10 10 -4 1167.09 1045.93 183.82 o -7 11 -4 45.56 184.16 182.11 o -5 11 -4 770.84 951.31 247.50 o -3 11 -4 728.14 683.03 163.50 o -1 11 -4 1468.81 1209.28 189.02 o 1 11 -4 1075.53 1125.17 211.67 o 3 11 -4 906.17 1171.94 253.71 o 5 11 -4 1735.00 1561.04 210.78 o 7 11 -4 1542.23 1652.69 324.76 o -2 12 -4 423.67 377.70 163.30 o 0 12 -4 373.99 548.97 594.46 o 2 12 -4 73.91 -114.78 160.75 o 4 12 -4 228.70 514.76 233.32 o -19 1 -3 800.70 928.24 173.63 o -17 1 -3 260.40 144.43 200.33 o -15 1 -3 986.02 825.22 168.97 o -13 1 -3 1071.14 887.69 139.99 o -11 1 -3 1356.97 1171.48 134.88 o -9 1 -3 1080.26 1155.80 231.00 o -7 1 -3 811.16 1076.00 101.22 o -5 1 -3 3552.71 4952.06 482.86 o -3 1 -3 2710.23 3720.89 225.72 o -1 1 -3 2703.87 3572.31 125.25 o 1 1 -3 2542.96 3181.53 216.17 o 3 1 -3 10575.99 15226.47 389.10 o 5 1 -3 3068.17 4297.60 134.89 o 7 1 -3 3201.93 3625.25 140.75 o 9 1 -3 4203.77 5252.24 163.97 o 11 1 -3 1502.72 1450.01 133.06 o 13 1 -3 5873.03 6336.39 211.27 o 15 1 -3 2113.72 2227.44 336.82 o 17 1 -3 929.69 964.89 159.89 o 19 1 -3 1187.59 1233.10 184.64 o 21 1 -3 766.74 607.25 186.62 o -20 2 -3 590.59 253.45 222.49 o -18 2 -3 1665.46 1466.16 173.62 o -16 2 -3 325.47 379.02 316.96 o -14 2 -3 1749.91 1845.16 154.42 o -12 2 -3 2719.36 2877.58 173.54 o -10 2 -3 2083.47 2215.08 133.47 o -8 2 -3 9376.93 9838.64 204.58 o -6 2 -3 9486.70 11462.93 216.30 o -4 2 -3 10224.85 12615.20 339.59 o -2 2 -3 10488.05 14195.77 233.19 o 0 2 -3 4297.72 5307.13 702.55 o 2 2 -3 5804.42 7613.10 650.02 o 4 2 -3 1874.72 2441.83 124.42 o 6 2 -3 8616.36 10815.08 302.39 o 8 2 -3 8732.40 10345.98 396.14 o 10 2 -3 3920.11 3984.39 174.69 o 12 2 -3 4016.70 4341.98 273.73 o 14 2 -3 505.15 595.24 137.03 o 16 2 -3 4882.19 5360.95 234.98 o 18 2 -3 2436.14 2079.49 184.98 o 20 2 -3 1152.39 1381.71 211.19 o -19 3 -3 1813.75 1690.93 449.43 o -17 3 -3 612.77 489.24 167.46 o -15 3 -3 498.29 517.34 157.79 o -13 3 -3 1568.56 1598.88 155.52 o -11 3 -3 3934.63 3385.25 160.34 o -9 3 -3 1707.31 1935.06 259.65 o -7 3 -3 808.81 675.86 108.63 o -5 3 -3 2602.76 2814.73 271.72 o -3 3 -3 13358.31 16670.13 850.60 o -1 3 -3 3868.04 4657.77 142.77 o 1 3 -3 6709.72 9068.41 1043.14 o 3 3 -3 10639.25 13970.95 226.24 o 5 3 -3 15727.79 20517.66 625.88 o 7 3 -3 9147.14 9780.60 351.15 o 9 3 -3 5343.40 5677.15 182.51 o 11 3 -3 7172.39 7283.71 678.17 o 13 3 -3 7624.29 7192.43 242.29 o 15 3 -3 10947.06 9900.19 358.94 o 17 3 -3 1696.25 1638.08 182.74 o 19 3 -3 1854.70 1746.02 191.90 o -20 4 -3 168.29 384.76 201.66 o -18 4 -3 1060.15 954.85 394.38 o -16 4 -3 2343.09 2528.85 177.00 o -14 4 -3 433.54 289.90 189.27 o -12 4 -3 591.76 515.27 132.08 o -10 4 -3 2960.43 3141.51 299.62 o -8 4 -3 5252.10 5665.05 442.39 o -6 4 -3 3137.23 3499.12 152.56 o -4 4 -3 1274.42 1323.73 108.55 o -2 4 -3 4279.21 4374.03 140.22 o 0 4 -3 2466.92 3039.16 126.29 o 2 4 -3 3298.29 3759.02 145.29 o 4 4 -3 2035.60 2219.83 122.42 o 6 4 -3 3310.37 3504.35 165.14 o 8 4 -3 6396.88 6622.82 185.55 o 10 4 -3 806.92 821.38 125.88 o 12 4 -3 349.53 540.50 136.49 o 14 4 -3 1791.16 1922.79 354.17 o 16 4 -3 770.75 821.96 230.25 o 18 4 -3 1226.79 1253.26 200.35 o 20 4 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