# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' MJ182 LI/V/TEO3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 261.46 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.8107 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.2370 _cell_length_b 7.2005 _cell_length_c 10.7066 _cell_angle_alpha 92.868 _cell_angle_beta 92.743 _cell_angle_gamma 105.524 _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 8332.96 8529.55 253.42 o 3 0 0 6151.34 6298.16 236.54 o 4 0 0 29118.60 28740.17 2216.55 o 5 0 0 1808.67 1806.68 81.22 o 6 0 0 4361.33 4109.54 208.55 o 7 0 0 282.53 302.33 75.78 o -7 1 0 2198.64 2186.74 191.15 o -6 1 0 1555.55 1317.31 80.73 o -5 1 0 2695.37 2321.48 107.31 o -4 1 0 16930.59 14994.07 475.20 o -3 1 0 3419.97 3174.27 100.23 o -2 1 0 51984.00 44528.28 1040.88 o -1 1 0 3333.10 3272.54 122.81 o 0 1 0 15135.93 16599.78 483.15 o 1 1 0 1354.41 1488.50 38.29 o 2 1 0 33662.26 33647.22 782.61 o 3 1 0 7.94 48.46 22.52 o 4 1 0 44.40 72.99 21.10 o 5 1 0 1413.50 1340.33 63.20 o 6 1 0 4317.97 4250.02 201.18 o 7 1 0 369.56 455.69 151.96 o -7 2 0 139.91 260.56 74.59 o -6 2 0 9606.93 9642.50 383.10 o -5 2 0 4278.38 4037.64 169.03 o -4 2 0 6966.33 6457.58 186.39 o -3 2 0 688.40 688.07 63.32 o -2 2 0 40569.50 37202.84 1365.23 o -1 2 0 3337.08 3921.62 116.02 o 0 2 0 60691.65 67254.02 3185.23 o 1 2 0 22.99 61.03 17.48 o 2 2 0 8485.65 8548.09 260.54 o 3 2 0 3419.69 3442.53 140.33 o 4 2 0 18911.81 19745.96 638.26 o 5 2 0 245.32 169.51 56.89 o 6 2 0 264.71 387.26 95.97 o -7 3 0 3491.19 3896.71 264.74 o -6 3 0 350.33 265.15 126.10 o -5 3 0 584.84 447.51 50.77 o -3 3 0 4481.21 4396.04 401.98 o -2 3 0 10566.26 10979.68 310.65 o -1 3 0 13242.30 15056.69 548.95 o 0 3 0 47917.84 55994.93 2401.55 o 1 3 0 6957.94 8013.97 277.79 o 2 3 0 20810.36 21939.79 825.17 o 3 3 0 1237.64 1155.68 54.74 o 4 3 0 1213.13 1190.75 54.58 o 5 3 0 1030.97 1008.48 80.80 o 6 3 0 2641.79 2540.87 603.77 o -6 4 0 10380.12 10889.10 448.66 o -5 4 0 6445.11 6631.90 349.84 o -4 4 0 546.44 475.80 71.70 o -3 4 0 151.95 157.74 24.61 o -2 4 0 56142.23 53252.05 3105.87 o -1 4 0 2991.82 2957.45 121.89 o 0 4 0 3191.51 3562.35 184.78 o 1 4 0 561.93 691.42 52.81 o 2 4 0 17223.62 17897.50 540.24 o 3 4 0 94.06 82.66 31.68 o 4 4 0 4007.76 4015.41 235.44 o 5 4 0 52.26 94.33 80.10 o -7 5 0 2379.35 2784.24 235.50 o -6 5 0 7825.72 8711.55 446.93 o -5 5 0 1521.81 1463.19 130.18 o -3 5 0 5242.98 5322.89 244.68 o -2 5 0 6713.05 7004.81 297.11 o -1 5 0 566.72 525.90 49.86 o 0 5 0 26992.76 30502.50 984.42 o 1 5 0 417.67 476.13 49.93 o 2 5 0 888.80 930.21 86.62 o 3 5 0 1091.26 1163.36 99.93 o 4 5 0 2436.71 2319.85 191.27 o -6 6 0 2540.86 3023.32 236.89 o -5 6 0 2503.34 2576.27 119.19 o -4 6 0 7477.29 7695.37 317.00 o -3 6 0 1232.79 1084.51 80.94 o -2 6 0 20613.23 21782.97 872.69 o -1 6 0 2486.02 2600.90 135.51 o 0 6 0 137.23 159.05 50.00 o 1 6 0 558.56 741.15 123.22 o 2 6 0 7706.49 8689.21 363.92 o 3 6 0 1.09 -52.31 87.32 o 4 6 0 522.76 390.65 142.22 o -6 7 0 7922.19 9164.65 750.26 o -5 7 0 2929.34 3187.22 226.15 o -4 7 0 1465.86 1429.52 98.52 o -3 7 0 2359.47 2417.85 146.19 o -2 7 0 12458.65 12450.87 493.50 o -1 7 0 31.15 68.27 48.31 o 0 7 0 7298.28 7943.16 360.40 o 1 7 0 1036.19 1012.44 123.32 o 2 7 0 797.90 720.85 84.12 o -5 8 0 230.20 396.41 144.40 o -4 8 0 11912.83 11500.89 669.55 o -3 8 0 3817.50 3585.32 203.41 o -2 8 0 1976.80 1683.74 135.43 o -1 8 0 1455.50 1465.69 106.23 o 0 8 0 4060.33 4129.96 291.65 o 1 8 0 90.95 -20.90 69.72 o -1 -8 1 2554.74 2985.92 177.07 o 0 -8 1 2077.10 2083.96 126.30 o 1 -8 1 5270.80 5932.48 459.07 o 3 -8 1 0.37 16.51 70.46 o 4 -8 1 3019.64 3240.47 231.77 o 5 -8 1 2651.49 2416.47 218.20 o -2 -7 1 7.32 -86.89 121.93 o -1 -7 1 1625.73 1773.63 126.44 o 0 -7 1 6633.88 7411.83 307.53 o 1 -7 1 3549.58 3738.61 172.52 o 2 -7 1 1286.84 1325.09 73.70 o 4 -7 1 258.43 224.14 48.59 o 5 -7 1 144.49 71.63 125.51 o 6 -7 1 130.78 186.57 111.98 o -4 -6 1 3161.44 3095.82 201.62 o -3 -6 1 193.59 254.08 57.52 o -2 -6 1 4765.50 4914.75 260.50 o -1 -6 1 5034.88 5796.28 252.68 o 0 -6 1 131.05 90.33 90.20 o 1 -6 1 798.57 783.28 75.67 o 2 -6 1 2077.07 1979.45 123.92 o 3 -6 1 2246.96 2057.22 122.78 o 4 -6 1 222.46 157.16 52.41 o 5 -6 1 2214.19 2141.73 110.79 o 6 -6 1 231.63 297.36 74.59 o -4 -5 1 1285.21 1246.79 112.98 o -3 -5 1 7754.19 8158.16 359.50 o -2 -5 1 2270.33 2219.99 104.72 o -1 -5 1 41.07 17.80 25.18 o 0 -5 1 6530.49 7129.23 294.31 o 1 -5 1 10597.22 11357.13 442.21 o 2 -5 1 34.56 79.24 69.42 o 3 -5 1 3505.00 3473.69 128.76 o 5 -5 1 1022.04 1047.19 125.91 o 6 -5 1 417.02 534.28 108.90 o 7 -5 1 8.95 147.59 110.59 o -5 -4 1 1237.53 1207.08 155.74 o -4 -4 1 9002.16 9088.74 421.47 o -3 -4 1 3270.32 3465.20 201.90 o -2 -4 1 3348.33 3373.46 135.93 o -1 -4 1 9425.06 9674.71 293.17 o 1 -4 1 13.63 18.10 25.60 o 2 -4 1 743.12 743.41 50.63 o 3 -4 1 5359.35 5360.54 270.11 o 4 -4 1 82.16 71.61 35.80 o 5 -4 1 4.63 -25.32 25.32 o 6 -4 1 837.38 841.65 76.58 o 7 -4 1 240.80 363.00 72.80 o -6 -3 1 3344.15 3935.89 317.85 o -5 -3 1 8486.35 9047.70 415.67 o -4 -3 1 688.61 607.89 43.75 o -3 -3 1 2737.26 2811.06 91.97 o -2 -3 1 8341.63 8527.47 218.72 o -1 -3 1 7043.41 7749.62 333.33 o 0 -3 1 193.35 166.65 18.30 o 1 -3 1 7225.16 7806.41 242.86 o 2 -3 1 209.50 221.32 21.01 o 3 -3 1 675.62 713.40 65.88 o 4 -3 1 22.41 53.31 25.18 o 5 -3 1 1122.94 1150.52 75.95 o 6 -3 1 1355.84 1360.51 102.25 o 7 -3 1 289.00 328.19 109.60 o -6 -2 1 5468.44 6112.48 316.45 o -5 -2 1 495.60 471.70 47.80 o -4 -2 1 11377.81 12173.60 498.06 o -3 -2 1 8161.62 8786.86 351.83 o -2 -2 1 7.39 17.45 24.68 o -1 -2 1 1967.00 2142.23 61.37 o 0 -2 1 6856.25 7519.22 211.38 o 1 -2 1 2286.98 2498.16 77.34 o 2 -2 1 594.50 563.12 29.43 o 3 -2 1 5214.45 4830.10 153.45 o 4 -2 1 1203.07 1162.46 51.76 o 5 -2 1 42.30 54.20 25.60 o 6 -2 1 770.00 770.45 78.20 o 7 -2 1 95.53 185.97 74.39 o -7 -1 1 2066.78 2203.64 191.74 o -6 -1 1 1064.53 963.14 114.37 o -5 -1 1 4500.25 4235.19 189.80 o -4 -1 1 3713.43 3619.54 162.42 o -3 -1 1 261.06 240.88 18.10 o -2 -1 1 6773.12 6823.10 169.48 o -1 -1 1 9258.63 9563.47 355.70 o 1 -1 1 1550.76 1447.79 42.17 o 2 -1 1 236.43 250.80 18.59 o 3 -1 1 2949.31 2768.42 93.01 o 4 -1 1 52.24 55.20 26.02 o 5 -1 1 188.52 116.90 37.19 o 6 -1 1 1503.29 1281.06 90.95 o 7 -1 1 364.74 339.33 113.18 o -7 0 1 3.89 37.79 37.79 o -6 0 1 10563.35 9754.21 510.68 o -5 0 1 6209.05 5504.87 208.35 o -4 0 1 5783.25 5562.93 267.91 o -3 0 1 6159.71 6111.09 260.71 o -2 0 1 6859.78 6715.31 212.39 o 1 0 1 1680.62 1538.01 42.21 o 2 0 1 119.33 134.79 18.85 o 3 0 1 91.37 93.76 30.87 o 4 0 1 1537.84 1505.61 112.58 o 5 0 1 325.18 282.21 26.58 o 6 0 1 228.66 232.96 43.41 o 7 0 1 952.76 1018.58 151.56 o -7 1 1 5620.82 6141.72 387.66 o -6 1 1 215.51 225.16 53.16 o -5 1 1 1719.68 1594.82 80.10 o -4 1 1 13170.71 12117.29 653.71 o -3 1 1 1722.99 1648.98 114.95 o -2 1 1 1933.14 1896.92 91.27 o -1 1 1 1967.18 1918.43 53.51 o 0 1 1 1552.97 1587.84 47.26 o 1 1 1 48.75 69.81 24.61 o 2 1 1 15.61 -9.00 18.00 o 3 1 1 154.00 159.04 20.92 o 4 1 1 898.90 906.94 42.23 o 5 1 1 116.39 148.47 33.25 o 6 1 1 2890.55 2952.18 133.75 o 7 1 1 130.72 188.76 75.58 o -7 2 1 2339.08 2614.58 227.74 o -6 2 1 6833.09 6819.85 356.63 o -5 2 1 4083.87 3897.19 159.07 o -4 2 1 340.17 314.04 21.05 o -3 2 1 585.13 558.44 24.58 o -2 2 1 11516.68 11187.16 315.46 o -1 2 1 567.77 578.88 20.68 o 0 2 1 25.51 71.41 25.32 o 1 2 1 5.12 22.94 19.87 o 2 2 1 25.87 52.41 24.75 o 3 2 1 10.25 89.77 25.39 o 4 2 1 2337.14 2339.79 104.71 o 5 2 1 1045.16 894.67 78.83 o 6 2 1 110.14 105.04 62.46 o -7 3 1 1142.45 1233.00 150.97 o -6 3 1 4870.53 5101.66 452.70 o -5 3 1 373.45 429.15 54.30 o -4 3 1 10835.00 9811.45 899.25 o -3 3 1 448.46 415.71 38.54 o -2 3 1 0.97 0.00 24.71 o -1 3 1 159.70 194.07 24.82 o 0 3 1 49.69 71.60 20.63 o 1 3 1 144.16 164.17 20.17 o 2 3 1 1152.03 1134.67 49.86 o 3 3 1 581.92 628.42 30.78 o 4 3 1 1995.03 1895.81 166.98 o 5 3 1 73.01 74.39 52.60 o 6 3 1 4501.28 4731.32 296.41 o -7 4 1 2837.77 3411.98 314.27 o -6 4 1 5080.79 5787.68 433.41 o -5 4 1 922.12 965.03 73.30 o -4 4 1 1684.03 1058.96 142.41 o -3 4 1 158.51 145.45 31.23 o -2 4 1 2754.91 2762.51 133.79 o -1 4 1 409.80 290.99 72.80 o 0 4 1 290.00 318.44 25.18 o 1 4 1 9.82 27.55 22.91 o 2 4 1 676.77 631.56 49.65 o 3 4 1 1991.57 1977.81 101.83 o 4 4 1 515.13 509.12 91.69 o 5 4 1 1384.02 1294.17 374.14 o -7 5 1 81.51 198.90 119.54 o -6 5 1 7026.11 8033.29 459.47 o -5 5 1 2513.68 2730.26 122.44 o -3 5 1 24.23 65.84 32.82 o -2 5 1 2040.70 1863.86 119.06 o -1 5 1 62.51 85.68 24.26 o 0 5 1 162.88 174.94 49.51 o 1 5 1 653.38 685.09 52.51 o 2 5 1 7.07 -17.50 24.75 o 3 5 1 102.29 59.03 35.50 o 4 5 1 3019.54 3018.43 192.40 o -6 6 1 54.88 -39.58 79.16 o -5 6 1 135.31 148.58 37.19 o -4 6 1 2385.70 2391.81 211.63 o -3 6 1 21.60 21.64 29.02 o -2 6 1 318.30 326.84 54.61 o -1 6 1 1835.43 1775.96 115.16 o 0 6 1 94.60 -17.23 48.87 o 1 6 1 12.88 34.81 52.21 o 2 6 1 1585.65 1556.62 99.65 o 3 6 1 2194.42 2398.23 137.45 o -6 7 1 3494.31 4273.63 366.98 o -4 7 1 141.57 118.89 48.10 o -3 7 1 356.43 405.88 69.13 o -2 7 1 32.30 32.42 29.00 o -1 7 1 395.29 364.88 47.12 o 0 7 1 243.66 169.96 48.10 o 1 7 1 1163.30 1294.89 98.45 o 2 7 1 1067.90 824.73 109.44 o -4 8 1 1609.43 1568.35 175.03 o -3 8 1 73.45 43.21 57.98 o -2 8 1 177.28 129.37 113.28 o -1 8 1 596.11 467.45 78.37 o 0 8 1 558.75 469.41 134.26 o 1 8 1 975.72 1131.61 121.66 o -1 -8 2 26.29 106.84 106.91 o 0 -8 2 95.63 133.69 86.34 o 1 -8 2 620.88 551.86 87.52 o 2 -8 2 133.64 120.78 48.80 o 3 -8 2 2197.64 1969.43 122.78 o 4 -8 2 1089.67 1117.92 98.24 o -2 -7 2 1.16 34.61 48.87 o -1 -7 2 107.50 107.11 50.49 o 0 -7 2 89.23 21.72 109.10 o 1 -7 2 2510.80 2652.37 182.79 o 3 -7 2 1439.33 1394.15 108.72 o 4 -7 2 465.64 461.24 83.83 o 5 -7 2 4206.19 4441.64 238.93 o 6 -7 2 1084.98 1351.54 148.38 o -4 -6 2 19.61 90.48 104.52 o -3 -6 2 785.23 862.89 102.83 o -2 -6 2 74.09 80.42 30.78 o -1 -6 2 270.89 239.41 178.52 o 0 -6 2 1.52 -0.05 51.83 o 1 -6 2 0.20 -32.40 32.40 o 2 -6 2 186.55 210.96 31.51 o 3 -6 2 7637.48 7853.02 378.79 o 4 -6 2 157.05 177.50 59.10 o 6 -6 2 1255.38 1233.53 88.79 o -4 -5 2 39.83 0.00 107.81 o -3 -5 2 84.16 48.26 57.41 o -2 -5 2 41.06 54.96 30.52 o -1 -5 2 39.51 47.93 20.78 o 1 -5 2 8429.23 9013.22 393.07 o 2 -5 2 834.18 790.79 70.41 o 3 -5 2 194.59 178.22 50.42 o 5 -5 2 11719.47 11812.71 412.53 o 6 -5 2 1131.30 1093.44 102.11 o 7 -5 2 2439.07 2666.49 291.99 o -5 -4 2 3.08 0.00 116.46 o -4 -4 2 9.37 -37.00 55.59 o -3 -4 2 133.38 160.32 35.21 o -2 -4 2 646.54 617.61 136.05 o -1 -4 2 1387.91 1496.74 108.60 o 0 -4 2 2144.40 2309.60 91.28 o 1 -4 2 3351.50 3983.75 155.39 o 2 -4 2 1202.55 1374.71 62.03 o 3 -4 2 13598.97 13946.78 463.20 o 4 -4 2 1647.85 1505.93 87.43 o 5 -4 2 377.73 310.11 53.21 o 6 -4 2 3111.20 3270.64 165.41 o 7 -4 2 12546.39 13477.66 853.89 o -6 -3 2 0.10 39.78 119.54 o -5 -3 2 984.81 989.26 83.75 o -4 -3 2 609.01 577.08 44.39 o -3 -3 2 639.40 598.18 40.77 o -2 -3 2 486.38 508.27 25.17 o -1 -3 2 1640.84 1743.98 173.51 o 0 -3 2 929.24 1078.99 48.30 o 1 -3 2 2461.25 2688.58 109.14 o 2 -3 2 7332.19 7834.91 257.72 o 3 -3 2 9097.51 9000.14 390.55 o 4 -3 2 2101.05 1936.27 178.61 o 5 -3 2 14266.46 13634.88 565.58 o 6 -3 2 617.77 567.60 89.41 o 7 -3 2 145.98 218.00 72.80 o -6 -2 2 502.09 623.56 117.15 o -5 -2 2 569.26 626.13 114.43 o -4 -2 2 306.40 326.93 28.11 o -3 -2 2 147.73 166.27 16.09 o -2 -2 2 2505.00 2442.93 90.63 o -1 -2 2 74.51 112.17 16.41 o 0 -2 2 5588.82 5848.89 245.20 o 1 -2 2 15987.07 16649.48 423.84 o 2 -2 2 1.30 36.73 21.21 o 3 -2 2 12363.25 11305.31 390.17 o 4 -2 2 5031.33 4639.79 232.62 o 5 -2 2 2902.66 2723.63 106.05 o 6 -2 2 2445.01 2329.30 129.29 o 7 -2 2 8130.45 8017.05 411.83 o -7 -1 2 891.40 944.79 151.56 o -6 -1 2 124.99 190.35 76.18 o -5 -1 2 164.67 95.59 27.00 o -4 -1 2 3424.25 3294.86 110.68 o -3 -1 2 0.61 -20.85 20.85 o -2 -1 2 14.60 0.00 35.21 o -1 -1 2 8191.64 8720.33 571.11 o 0 -1 2 9002.36 10281.53 350.91 o 1 -1 2 145.43 184.98 37.19 o 2 -1 2 12251.25 10946.05 268.28 o 3 -1 2 20024.93 17812.46 653.74 o 4 -1 2 125.50 132.32 26.16 o 5 -1 2 5250.43 4978.70 201.38 o 6 -1 2 5460.18 4969.79 375.83 o 7 -1 2 6131.93 5673.67 258.20 o -7 0 2 209.43 75.19 75.19 o -6 0 2 840.98 755.04 76.18 o -5 0 2 109.42 94.48 26.72 o -4 0 2 590.36 553.45 30.67 o -3 0 2 2109.20 2180.87 92.53 o -2 0 2 8858.44 9076.04 253.39 o -1 0 2 2957.72 3104.33 78.79 o 0 0 2 2273.97 1933.83 66.83 o 1 0 2 27893.22 24443.34 544.84 o 2 0 2 15201.96 14596.91 555.03 o 3 0 2 274.90 281.90 26.58 o 4 0 2 9049.23 8553.22 355.84 o 5 0 2 14674.64 14070.33 453.48 o 6 0 2 23.02 56.02 52.81 o 7 0 2 2718.04 2580.20 358.03 o -7 1 2 536.71 603.07 75.98 o -6 1 2 1479.81 1503.31 151.76 o -5 1 2 335.36 301.23 37.19 o -4 1 2 4357.54 4064.19 153.49 o -3 1 2 1480.78 1380.15 44.47 o -2 1 2 1718.94 1773.23 56.55 o -1 1 2 3560.77 3687.09 95.37 o 0 1 2 23147.30 21757.23 380.48 o 1 1 2 10060.14 9760.75 199.91 o 2 1 2 2915.70 2835.15 105.84 o 3 1 2 17323.40 16637.19 593.78 o 4 1 2 1845.47 1688.34 78.48 o 5 1 2 71.13 91.69 54.90 o 6 1 2 2544.03 2587.33 186.77 o -7 2 2 1.36 75.38 75.38 o -6 2 2 122.23 112.18 37.39 o -5 2 2 308.29 252.24 55.49 o -4 2 2 5230.72 5231.94 231.41 o -3 2 2 171.98 142.35 41.07 o -2 2 2 5479.27 5048.27 135.35 o -1 2 2 17230.96 17491.45 430.48 o 0 2 2 1573.63 1664.46 33.50 o 1 2 2 6595.15 6505.05 184.14 o 2 2 2 14165.21 14238.96 433.96 o 3 2 2 4908.48 5094.93 360.01 o 4 2 2 1797.25 1682.41 77.64 o 5 2 2 10610.10 11337.24 615.80 o 6 2 2 1523.56 1807.37 131.01 o -7 3 2 144.55 153.55 38.59 o -6 3 2 3283.80 3639.92 315.06 o -5 3 2 334.33 371.42 34.25 o -4 3 2 1373.36 1247.87 69.51 o -3 3 2 6524.38 5250.64 330.78 o -2 3 2 3267.82 3053.76 150.77 o -1 3 2 13.93 44.14 17.67 o 0 3 2 16713.62 18484.42 432.54 o 1 3 2 17474.68 18591.54 490.70 o 2 3 2 2.27 -17.60 24.89 o 3 3 2 7461.88 7874.61 276.37 o 4 3 2 5730.12 5974.44 205.11 o 5 3 2 3257.66 3135.25 169.66 o 6 3 2 1709.95 1615.76 157.66 o -7 4 2 236.85 200.49 80.36 o 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