# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' vb35 Dy2Ni7' _shelx_refln_list_code 4 _shelx_F_calc_maximum 999.64 _exptl_crystal_F_000 1968.00 _reflns_d_resolution_high 0.7900 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x-y, -y, -z' '-x, -x+y, -z' 'y, x, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 'y+1/3, x+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, y, z' 'x, x-y, z' '-y, -x, z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' '-y+1/3, -x+2/3, z+2/3' _cell_length_a 4.9460 _cell_length_b 4.9460 _cell_length_c 36.1910 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 2 0 574281.75 677707.81 4768.96 o 0 3 0 329264.69 358529.84 2086.42 o -2 4 0 999285.00 1000199.44 3309.66 o -1 5 0 140087.39 148624.89 1245.96 o -3 6 0 95273.93 93363.70 1778.36 o -1 1 1 22081.60 19327.87 3890.78 o 0 2 1 576313.94 551013.38 2758.55 o -2 3 1 16371.49 19325.54 1383.29 o -4 4 1 219612.08 233240.72 1805.36 o -1 4 1 12644.08 13575.83 1181.83 o -3 5 1 12600.66 13491.18 1142.41 o 0 5 1 10058.00 11663.34 1562.31 o -2 6 1 111197.55 107593.34 1298.96 o 0 1 2 1690.69 3222.65 3035.61 o -2 2 2 145273.30 130982.25 2034.41 o -1 3 2 2121.78 2616.08 1490.70 o -3 4 2 1497.78 2906.88 1614.82 o 0 4 2 56497.29 53998.82 1562.31 o -5 5 2 2034.30 3132.63 1554.31 o -2 5 2 1528.60 1193.66 1189.81 o -4 6 2 29533.10 27205.53 1217.50 o 0 0 3 1888.27 2625.53 4270.86 o -1 2 3 2641.27 1058.92 1480.70 o -3 3 3 1607.78 346.07 1453.29 o 0 3 3 2130.48 4910.98 1717.34 o -2 4 3 741.70 872.56 1320.19 o -4 5 3 1143.90 -169.79 1059.78 o -1 5 3 895.63 1021.00 1078.83 o -3 6 3 744.01 2531.35 1243.12 o -1 1 4 7097.45 8219.65 3618.73 o 0 2 4 76190.44 105166.06 2258.45 o -2 3 4 4330.73 5142.41 1233.70 o -4 4 4 25863.89 21723.35 1455.29 o -1 4 4 2581.35 1865.00 2181.94 o -3 5 4 2162.25 2713.91 1151.10 o 0 5 4 1800.20 3395.68 1454.29 o -2 6 4 11632.38 11189.70 1216.74 o 0 1 5 300.24 1922.39 3803.76 o -2 2 5 52894.59 49142.84 2473.50 o -1 3 5 283.30 2790.48 1679.09 o -3 4 5 109.62 495.99 1152.17 o 0 4 5 17248.02 15025.01 1743.35 o -5 5 5 267.07 1409.28 1524.31 o -2 5 5 159.00 -203.09 1221.96 o -4 6 5 7674.99 8221.41 1143.55 o 0 0 6 3398.05 2329.47 3454.69 o -1 2 6 5532.39 4371.25 1480.76 o -3 3 6 2994.81 2758.55 2136.43 o 0 3 6 3824.64 2233.45 1779.36 o -2 4 6 1987.39 1265.11 1386.60 o -4 5 6 2020.67 3549.73 1069.28 o -1 5 6 1628.84 2992.43 1070.40 o -3 6 6 1425.24 2748.78 1334.28 o -1 1 7 4487.75 3424.69 3078.62 o 0 2 7 119013.28 105652.17 2484.50 o -2 3 7 2399.41 1870.87 1364.55 o -4 4 7 39908.68 38559.72 1508.30 o -1 4 7 949.12 837.21 1348.06 o -3 5 7 555.66 1865.30 1291.01 o 0 5 7 583.28 918.18 1557.31 o -2 6 7 17898.30 17424.22 2319.97 o 0 1 8 11046.87 11180.24 2943.59 o -2 2 8 221671.39 224186.91 2495.50 o -1 3 8 7527.33 7988.59 1510.37 o -3 4 8 6108.21 5878.01 1336.84 o 0 4 8 68761.63 75312.09 1751.35 o -5 5 8 2938.22 3340.67 1529.31 o -2 5 8 3725.24 3230.14 1153.35 o -4 6 8 29141.77 32952.49 1256.19 o 0 0 9 43661.95 47964.61 3188.64 o -1 2 9 825032.00 850541.69 2409.16 o -3 3 9 452498.09 482350.66 2746.55 o 0 3 9 456704.44 502366.66 2512.50 o -2 4 9 17573.05 17683.37 1437.87 o -4 5 9 198775.25 203014.84 2057.41 o -1 5 9 196965.67 210614.48 5952.69 o -3 6 9 144922.92 139965.36 1495.72 o -1 1 10 391127.84 405465.25 3144.63 o 0 2 10 3224.92 4572.92 2293.46 o -2 3 10 229744.59 244608.16 2506.01 o -4 4 10 165.39 4006.80 1572.32 o -1 4 10 153116.97 161625.25 1504.54 o -3 5 10 101695.03 103599.05 3632.23 o 0 5 10 76382.30 78211.67 1676.34 o -2 6 10 420.46 -785.16 1324.27 o 0 1 11 343687.81 303126.72 2889.58 o -2 2 11 26439.91 22956.60 2082.42 o -1 3 11 194861.72 192659.16 14388.89 o -3 4 11 133088.09 133707.27 4646.43 o 0 4 11 15772.59 17327.47 1677.34 o -5 5 11 63918.52 67551.53 1700.34 o -2 5 11 93171.10 90082.02 11289.26 o 0 0 12 59292.27 58119.64 2481.50 o -1 2 12 62990.88 58383.81 1508.04 o -3 3 12 36342.14 35914.20 2054.41 o 0 3 12 38222.26 36262.27 2011.40 o -2 4 12 19389.55 20208.73 1310.38 o -4 5 12 17442.18 18000.88 1252.13 o -1 5 12 16605.02 16201.93 1378.78 o -3 6 12 12280.88 12929.68 1422.87 o -1 1 13 13467.17 10639.13 2100.42 o 0 2 13 4247.09 6970.40 2065.41 o -2 3 13 7202.11 6452.25 1309.43 o -4 4 13 1246.06 2940.59 1921.38 o -1 4 13 4552.37 5201.44 1485.45 o -3 5 13 2516.09 3398.78 1369.53 o 0 5 13 1576.56 1305.26 1815.36 o 0 1 14 91100.52 94789.99 2066.41 o -2 2 14 4212.90 4310.86 2015.40 o -1 3 14 49658.59 48554.43 1573.81 o -3 4 14 33113.68 30456.42 1356.58 o 0 4 14 2486.51 3443.69 1672.33 o -5 5 14 13673.74 13298.67 1543.31 o -2 5 14 21731.78 20835.81 1922.89 o 0 0 15 11567.32 13552.71 2003.40 o -1 2 15 18108.85 17842.13 1296.70 o -3 3 15 9191.80 10702.14 1673.34 o 0 3 15 10724.02 12499.50 2004.40 o -2 4 15 4074.09 4575.00 1259.14 o -4 5 15 4472.32 5509.92 1317.86 o -1 5 15 3814.29 5610.90 1095.57 o -1 1 16 26190.35 21657.34 1941.39 o 0 2 16 6588.60 5760.15 2024.41 o -2 3 16 13387.11 10915.89 1267.77 o -4 4 16 2917.54 3524.71 1842.37 o -1 4 16 8735.10 7729.36 1350.24 o -3 5 16 5540.19 4649.94 1434.29 o 0 5 16 3021.58 3350.67 1711.34 o 0 1 17 157185.42 163687.80 2067.41 o -2 2 17 13767.62 15518.11 1745.35 o -1 3 17 86657.52 96765.93 2884.58 o -3 4 17 54596.10 57632.82 1834.37 o 0 4 17 5796.07 9467.90 1514.30 o -5 5 17 22113.56 23895.79 1713.34 o -2 5 17 33359.27 36819.15 5725.65 o 0 0 18 820119.31 764266.13 2830.57 o -1 2 18 30316.39 31977.65 1248.74 o -3 3 18 20106.11 19585.92 1868.37 o 0 3 18 18630.92 22538.52 1992.40 o -2 4 18 277922.66 272000.78 1961.89 o -4 5 18 7474.30 7021.74 1254.82 o -1 5 18 8108.44 9291.64 1238.70 o -1 1 19 1821.38 3033.61 1700.34 o 0 2 19 302712.94 309201.94 2245.45 o -2 3 19 1853.47 3944.09 1337.77 o -4 4 19 134160.86 131701.39 2022.41 o -1 4 19 2072.76 3885.86 1277.26 o -3 5 19 3090.47 2859.77 1291.05 o 0 1 20 136469.25 140652.17 1906.38 o -2 2 20 410563.13 407840.72 2372.48 o -1 3 20 93157.78 97668.18 1411.28 o -3 4 20 63593.36 62650.69 1237.81 o 0 4 20 187234.00 203158.70 2048.41 o -2 5 20 47775.33 44010.46 1769.35 o 0 0 21 311737.22 271345.34 2057.41 o -1 2 21 178877.66 159100.08 1351.55 o -3 3 21 116635.46 107149.47 1777.36 o 0 3 21 114010.52 109088.86 1811.36 o -2 4 21 127736.35 111876.75 2861.57 o -4 5 21 56164.65 55671.43 2661.53 o -1 5 21 57435.93 52707.12 1157.62 o -1 1 22 55056.37 54295.88 1722.34 o 0 2 22 8901.16 10994.20 1608.32 o -2 3 22 35542.45 34968.73 1153.50 o -4 4 22 5499.87 6255.25 1780.36 o -1 4 22 24766.28 23741.41 1223.07 o -3 5 22 16975.33 16060.25 1300.15 o 0 1 23 3607.67 7941.59 1638.33 o -2 2 23 43658.29 47248.47 1689.34 o -1 3 23 2653.43 5862.14 1136.84 o -3 4 23 1400.51 2590.97 1192.72 o 0 4 23 17484.39 20093.03 1693.34 o -2 5 23 1048.57 340.17 1241.30 o 0 0 24 69489.16 68167.66 1649.33 o -1 2 24 32407.32 27524.31 1197.90 o -3 3 24 22278.83 19717.95 1588.32 o 0 3 24 20060.70 18967.80 1514.30 o -2 4 24 26646.80 24157.45 1237.31 o -4 5 24 9368.56 8748.20 1259.80 o -1 5 24 10428.65 12901.13 1387.28 o -1 1 25 18710.30 18376.68 1668.33 o 0 2 25 694.84 816.16 1566.31 o -2 3 25 12089.70 10958.47 1098.35 o -4 4 25 137.48 1356.27 1514.30 o -1 4 25 9268.19 8780.90 1133.29 o -3 5 25 6912.76 6240.77 1259.71 o 0 1 26 3276.35 2136.43 1673.34 o -2 2 26 150037.34 134851.02 1795.36 o -1 3 26 1817.50 2470.88 1087.66 o -3 4 26 848.62 2087.21 1135.08 o 0 4 26 63552.59 56374.30 1764.35 o -2 5 26 715.66 1080.94 1232.73 o 0 0 27 53557.78 67532.53 1714.34 o -1 2 27 62232.82 59045.28 1210.03 o -3 3 27 35277.82 35070.03 1484.30 o 0 3 27 37661.53 37985.61 1559.31 o -2 4 27 23683.53 27258.46 1104.36 o -1 1 28 1055.01 219.04 1563.31 o 0 2 28 135672.17 139897.02 1682.34 o -2 3 28 1281.19 2710.02 1038.96 o -4 4 28 57447.92 58953.81 1631.33 o -1 4 28 1094.95 2297.63 1113.18 o 0 1 29 72661.77 74564.94 1700.34 o -2 2 29 231.90 167.03 1463.29 o -1 3 29 48988.14 46329.45 1788.36 o -3 4 29 38113.90 35312.82 1162.06 o 0 4 29 39.23 2000.40 1629.33 o 0 0 30 115171.87 120355.13 1836.37 o -1 2 30 145071.02 131708.89 5290.56 o -3 3 30 98939.34 86108.25 1606.32 o 0 3 30 100949.20 91348.30 1563.31 o -2 4 30 54675.46 51720.00 1134.24 o -1 1 31 93468.86 90742.18 1676.34 o 0 2 31 122670.23 116549.35 1545.31 o -2 3 31 65334.24 60777.00 1076.37 o -1 4 31 47843.94 43553.59 1145.69 o 0 1 32 7258.66 12063.42 1486.30 o -2 2 32 37773.63 37963.61 1546.31 o -1 3 32 6054.41 9022.89 2218.94 o -3 4 32 4054.91 5555.44 1088.18 o 0 0 33 901.91 2663.53 1405.28 o -1 2 33 5447.70 5426.29 1022.02 o -3 3 33 2891.79 3054.61 1441.29 o 0 3 33 3705.89 4187.84 1529.31 o -2 4 33 372.65 894.70 1106.84 o -1 1 34 10956.17 10646.13 1488.30 o 0 2 34 37277.00 31791.37 1429.29 o -2 3 34 8352.44 7721.37 1013.48 o -1 4 34 5823.29 4975.09 1125.53 o 0 1 35 3976.47 3097.62 1360.27 o -2 2 35 34174.54 30107.03 1571.31 o -1 3 35 2221.00 1392.14 996.02 o 0 0 36 199757.75 225591.19 1686.34 o -1 2 36 4945.48 5779.39 1021.78 o -3 3 36 3957.81 6294.26 1399.28 o 0 3 36 3215.41 4344.87 1429.29 o -1 1 37 42940.75 52364.49 1513.30 o 0 2 37 13551.41 13846.77 1446.29 o -2 3 37 30260.81 31163.15 1314.76 o 0 1 38 3820.06 2904.58 1362.27 o -2 2 38 23405.04 20189.04 1420.28 o -1 3 38 1961.03 1539.88 1036.05 o 0 0 39 53255.66 59458.91 1464.29 o -1 2 39 19129.28 20930.88 1020.67 o -1 1 40 58231.38 66432.31 1529.31 o 0 2 40 33957.84 32211.45 1401.28 o 0 1 41 48217.46 50294.07 1476.30 o -2 2 41 15017.72 15762.16 1469.29 o 0 0 42 4059.49 6360.27 1535.31 o -1 2 42 10047.32 11563.91 1033.49 o -1 1 43 1675.51 3515.70 1401.28 o 0 1 44 4813.06 6608.32 1385.28 o 0 0 45 194.39 4242.85 1393.28 o