data_2241195 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.0953 _cell_length_b 8.0953 _cell_length_c 37.5679 _exptl_crystal_F_000 1187.60 _reflns_d_resolution_high 0.8332 _cod_data_source_file sj5481Isup2.hkl _cod_data_source_block I _shelx_title ' lv548 in P4(1)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.22 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' 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 1 0 4.50 111.06 12.08 o 0 2 0 3247.14 3538.88 86.16 o 1 2 0 1346.50 1294.23 30.28 o 2 2 0 1552.54 1323.76 52.90 o 1 3 0 85.27 104.99 10.72 o 2 3 0 316.94 377.33 28.56 o 3 3 0 4205.41 4107.62 156.14 o 0 4 0 4807.99 4841.86 134.62 o 1 4 0 2886.69 2712.68 84.55 o 2 4 0 64.89 60.27 16.11 o 3 4 0 9.20 12.26 16.00 o 4 4 0 67.58 88.32 17.39 o 1 5 0 177.95 246.95 24.33 o 2 5 0 556.65 622.83 24.64 o 3 5 0 1902.45 2085.30 48.05 o 4 5 0 1107.30 1176.50 40.01 o 5 5 0 1549.62 1854.18 122.40 o 0 6 0 470.78 432.37 32.22 o 1 6 0 292.12 339.20 21.68 o 2 6 0 1906.70 2036.20 65.85 o 3 6 0 592.12 519.14 35.95 o 4 6 0 20.66 42.80 21.02 o 5 6 0 15.89 -8.60 20.67 o 6 6 0 503.22 406.58 50.90 o 1 7 0 1.25 -0.01 14.67 o 2 7 0 457.55 348.52 74.89 o 3 7 0 652.77 565.50 99.23 o 4 7 0 201.19 211.07 34.78 o 5 7 0 7.57 21.76 20.04 o 6 7 0 217.26 244.12 33.10 o 0 8 0 486.94 634.66 47.92 o 1 8 0 19.01 19.50 19.36 o 2 8 0 1202.45 1259.68 52.17 o 3 8 0 0.55 -3.28 21.44 o 4 8 0 94.60 80.97 25.48 o 5 8 0 165.55 117.89 22.76 o 1 9 0 19.36 12.58 24.65 o 2 9 0 223.54 232.28 26.08 o 3 9 0 5.63 19.45 13.75 o 0 1 1 19587.79 16754.79 171.67 o 1 1 1 1365.26 1443.11 26.23 o -1 2 1 7779.93 7354.87 82.98 o 0 2 1 106.01 48.21 9.87 o 1 2 1 7679.49 7261.54 65.22 o 2 2 1 354.66 215.93 17.41 o -2 3 1 4933.39 5688.16 89.70 o -1 3 1 3478.97 3686.02 65.57 o 0 3 1 2218.20 2308.87 55.13 o 1 3 1 2256.98 2515.77 51.28 o 2 3 1 6001.66 6653.45 112.38 o 3 3 1 37.40 46.47 13.94 o -3 4 1 2165.33 1992.81 88.87 o -2 4 1 293.73 254.03 31.36 o -1 4 1 53.23 14.72 13.84 o 0 4 1 105.33 122.46 18.32 o 1 4 1 31.28 35.72 13.50 o 2 4 1 659.00 698.15 49.01 o 3 4 1 2394.30 2256.47 93.75 o 4 4 1 0.88 9.30 10.55 o -4 5 1 1848.59 1843.02 50.87 o -3 5 1 148.68 109.69 12.29 o -2 5 1 513.48 552.27 25.25 o -1 5 1 168.63 177.91 23.73 o 0 5 1 149.22 170.65 30.13 o 1 5 1 359.45 406.90 32.30 o 2 5 1 391.72 428.25 20.90 o 3 5 1 168.83 114.73 13.20 o 4 5 1 1690.74 1717.85 51.13 o 5 5 1 655.25 589.97 56.66 o -5 6 1 187.74 265.55 51.19 o -4 6 1 281.35 239.73 35.22 o -3 6 1 355.57 330.39 32.03 o -2 6 1 546.14 545.24 33.70 o -1 6 1 2655.26 2904.85 58.74 o 0 6 1 1224.64 1149.61 34.62 o 1 6 1 2237.90 2424.34 51.63 o 2 6 1 793.27 893.01 46.75 o 3 6 1 468.33 459.89 34.84 o 4 6 1 428.55 451.75 42.75 o 5 6 1 151.44 137.43 34.97 o 6 6 1 160.87 132.40 48.95 o -6 7 1 229.83 244.38 32.77 o -5 7 1 130.95 135.42 28.38 o -4 7 1 10.57 -3.99 27.96 o -3 7 1 693.92 713.27 55.89 o -2 7 1 392.61 421.13 40.18 o -1 7 1 41.49 42.32 15.13 o 0 7 1 667.67 747.90 32.88 o 1 7 1 24.44 11.22 14.01 o 2 7 1 346.58 350.57 39.67 o 3 7 1 604.43 649.43 49.55 o 4 7 1 31.47 19.04 19.72 o 5 7 1 345.20 354.35 49.72 o 6 7 1 113.33 124.85 25.62 o -5 8 1 4.87 10.79 15.47 o -4 8 1 221.76 190.82 31.01 o -3 8 1 253.88 244.92 30.28 o -2 8 1 98.41 69.21 18.49 o -1 8 1 400.50 446.96 35.79 o 0 8 1 17.75 11.95 14.30 o 1 8 1 345.81 344.53 31.71 o 2 8 1 62.38 80.92 20.62 o 3 8 1 181.26 161.49 24.73 o 4 8 1 164.25 141.26 24.89 o 5 8 1 7.43 5.53 17.62 o -3 9 1 89.48 128.54 30.80 o -2 9 1 4.75 34.34 17.32 o -1 9 1 246.55 276.44 88.07 o 0 9 1 123.61 84.01 35.86 o 1 9 1 215.80 266.93 60.19 o 2 9 1 46.72 40.30 17.27 o 3 9 1 92.66 77.20 18.34 o 0 1 2 17113.81 14121.24 101.45 o 1 1 2 1698.27 1910.53 30.02 o -1 2 2 6788.74 6614.90 78.60 o 0 2 2 21686.71 20354.46 145.44 o 1 2 2 5956.96 5731.76 55.68 o 2 2 2 8718.24 7699.12 87.40 o -2 3 2 4246.92 4453.30 76.19 o -1 3 2 3593.46 3268.41 61.50 o 0 3 2 473.56 522.97 27.14 o 1 3 2 3675.67 3395.93 63.01 o 2 3 2 4907.01 5029.03 98.45 o 3 3 2 3052.86 3236.21 79.77 o -3 4 2 344.35 230.09 30.97 o -2 4 2 1451.65 1570.92 73.28 o -1 4 2 974.35 950.76 55.22 o 0 4 2 164.25 218.31 22.72 o 1 4 2 978.59 978.01 41.59 o 2 4 2 1561.97 1583.45 72.48 o 3 4 2 351.37 266.74 39.81 o 4 4 2 6173.50 5956.68 81.52 o -4 5 2 120.52 84.29 14.87 o -3 5 2 181.53 187.72 15.94 o -2 5 2 323.03 337.89 21.12 o -1 5 2 645.29 658.21 36.56 o 0 5 2 73.59 76.17 23.73 o 1 5 2 776.94 792.63 48.72 o 2 5 2 142.91 171.59 13.97 o 3 5 2 204.20 236.55 19.30 o 4 5 2 118.00 82.48 14.88 o 5 5 2 6.79 20.88 17.75 o -5 6 2 796.26 920.10 64.92 o -4 6 2 30.82 20.65 20.44 o -3 6 2 427.93 354.02 40.19 o -2 6 2 1438.93 1422.12 52.91 o -1 6 2 745.91 752.90 31.11 o 0 6 2 770.09 713.63 28.15 o 1 6 2 836.50 834.27 30.60 o 2 6 2 1459.52 1377.11 58.14 o 3 6 2 428.36 332.25 29.11 o 4 6 2 156.01 193.17 26.25 o 5 6 2 911.56 997.18 72.81 o 6 6 2 491.75 545.19 58.17 o -6 7 2 63.94 107.26 30.41 o -5 7 2 34.54 15.67 19.05 o -4 7 2 148.93 144.74 32.64 o -3 7 2 361.30 403.60 39.21 o -2 7 2 63.71 83.42 22.19 o -1 7 2 904.82 1009.52 41.98 o 0 7 2 465.80 452.09 27.49 o 1 7 2 1177.50 1279.42 46.83 o 2 7 2 90.53 77.66 18.45 o 3 7 2 240.64 216.70 28.10 o 4 7 2 149.78 164.25 24.26 o 5 7 2 2.82 4.53 22.62 o 6 7 2 32.14 16.34 18.70 o -5 8 2 94.79 98.78 27.64 o -4 8 2 157.77 141.14 27.17 o -3 8 2 859.45 1010.72 88.80 o -2 8 2 41.65 55.20 17.56 o -1 8 2 215.23 221.75 25.83 o 0 8 2 209.86 232.05 22.82 o 1 8 2 92.88 67.32 20.29 o 2 8 2 45.62 41.87 16.83 o 3 8 2 654.25 703.90 57.29 o 4 8 2 129.37 119.65 24.46 o 5 8 2 246.69 238.19 40.48 o -3 9 2 29.35 75.93 22.16 o -2 9 2 9.53 3.89 29.05 o -1 9 2 160.71 204.76 33.38 o 0 9 2 649.52 753.68 278.45 o 1 9 2 221.91 312.71 41.64 o 2 9 2 3.98 19.26 20.25 o 3 9 2 11.07 27.07 18.07 o 0 1 3 9434.26 8407.14 230.08 o 1 1 3 2623.66 2994.61 47.49 o -1 2 3 2946.60 2889.59 50.94 o 0 2 3 5951.35 6695.37 82.91 o 1 2 3 2357.33 2308.53 43.69 o 2 2 3 2749.88 2572.28 50.85 o -2 3 3 1857.37 2045.68 49.15 o -1 3 3 2172.93 2007.62 62.86 o 0 3 3 882.56 690.32 32.92 o 1 3 3 3375.30 3241.37 62.72 o 2 3 3 1928.25 2144.02 65.58 o 3 3 3 2522.01 2755.19 83.46 o -3 4 3 1006.45 919.74 59.17 o -2 4 3 2435.62 2543.64 87.00 o -1 4 3 2376.62 2411.41 98.89 o 0 4 3 866.61 749.95 45.83 o 1 4 3 2780.40 2843.84 67.68 o 2 4 3 2668.85 2989.02 99.04 o 3 4 3 1001.14 951.59 68.84 o 4 4 3 116.71 117.16 14.49 o -4 5 3 881.07 875.97 37.54 o -3 5 3 902.28 857.57 34.19 o -2 5 3 464.14 469.75 23.87 o -1 5 3 266.77 222.73 22.15 o 0 5 3 166.49 227.14 37.64 o 1 5 3 184.70 143.72 17.62 o 2 5 3 643.70 650.16 29.03 o 3 5 3 1122.19 1168.67 41.51 o 4 5 3 956.29 934.57 38.49 o 5 5 3 673.34 697.46 46.49 o -5 6 3 110.52 137.12 29.26 o -4 6 3 269.85 270.08 39.06 o -3 6 3 335.92 305.10 31.42 o -2 6 3 483.08 513.35 31.76 o -1 6 3 68.86 65.25 12.12 o 0 6 3 817.82 722.11 28.26 o 1 6 3 227.55 191.56 16.12 o 2 6 3 223.69 254.25 22.84 o 3 6 3 332.83 265.75 35.61 o 4 6 3 285.28 325.53 29.87 o 5 6 3 37.69 53.07 24.82 o 6 6 3 56.84 69.01 26.79 o -6 7 3 56.84 84.58 32.99 o -5 7 3 402.60 463.45 41.04 o -4 7 3 15.57 10.02 20.44 o -3 7 3 388.59 437.47 44.56 o -2 7 3 1104.41 1013.20 113.69 o -1 7 3 399.24 494.75 29.43 o 0 7 3 342.90 346.54 22.04 o 1 7 3 243.41 269.61 22.26 o 2 7 3 1076.79 1122.00 54.37 o 3 7 3 451.22 473.70 44.16 o 4 7 3 2.46 23.46 18.74 o 5 7 3 235.24 279.54 40.81 o 6 7 3 127.03 76.97 25.46 o -5 8 3 46.02 35.90 23.24 o -4 8 3 45.40 41.12 19.58 o -3 8 3 91.43 91.47 21.06 o -2 8 3 51.72 42.65 15.61 o -1 8 3 279.09 298.14 37.10 o 0 8 3 122.30 109.27 17.71 o 1 8 3 319.83 281.02 32.70 o 2 8 3 111.45 67.58 17.64 o 3 8 3 44.48 52.14 20.17 o 4 8 3 24.78 19.07 18.41 o 5 8 3 40.64 33.55 19.13 o -3 9 3 266.63 256.21 107.40 o -2 9 3 162.40 179.65 23.12 o -1 9 3 59.91 126.32 29.08 o 0 9 3 37.52 52.74 30.73 o 1 9 3 66.12 154.43 25.22 o 2 9 3 217.21 260.12 26.76 o 3 9 3 204.51 177.84 25.14 o 0 0 4 45035.82 45881.63 367.00 o 0 1 4 73.26 60.11 7.52 o 1 1 4 24212.95 21013.04 129.88 o -1 2 4 10756.76 10689.98 145.32 o 0 2 4 291.29 157.84 13.71 o 1 2 4 9557.88 9596.41 83.69 o 2 2 4 139.19 118.46 14.58 o -2 3 4 1643.75 1741.85 56.89 o -1 3 4 2701.40 2628.95 76.29 o 0 3 4 370.51 277.78 18.55 o 1 3 4 2223.31 2145.79 51.63 o 2 3 4 1763.75 1858.23 61.60 o 3 3 4 6920.85 7204.12 136.07 o -3 4 4 1445.60 1528.36 59.72 o -2 4 4 65.94 50.26 16.34 o -1 4 4 3591.52 3857.61 112.27 o 0 4 4 665.64 645.71 43.51 o 1 4 4 5675.31 6216.20 106.49 o 2 4 4 56.49 36.39 17.15 o 3 4 4 1409.89 1468.12 58.65 o 4 4 4 503.34 494.69 27.56 o -4 5 4 959.23 934.84 41.44 o -3 5 4 1581.94 1639.45 47.02 o -2 5 4 37.53 53.81 13.17 o -1 5 4 449.90 503.35 30.44 o 0 5 4 39.77 28.91 14.77 o 1 5 4 742.95 821.38 32.59 o 2 5 4 135.85 158.64 15.10 o 3 5 4 1596.52 1699.09 45.73 o 4 5 4 1278.50 1208.22 45.52 o 5 5 4 325.98 295.51 32.68 o -5 6 4 92.90 125.58 25.51 o -4 6 4 50.75 19.23 20.67 o -3 6 4 21.17 9.46 17.05 o -2 6 4 1117.30 1112.47 51.12 o -1 6 4 1241.99 1325.73 44.63 o 0 6 4 764.46 774.87 28.30 o 1 6 4 1291.93 1376.72 39.58 o 2 6 4 803.80 778.51 42.37 o 3 6 4 42.85 34.00 17.07 o 4 6 4 50.19 43.35 15.56 o 5 6 4 37.79 18.12 25.64 o 6 6 4 51.70 23.75 22.82 o -6 7 4 159.44 175.36 39.79 o -5 7 4 215.21 213.76 29.48 o -4 7 4 839.45 877.54 56.08 o -3 7 4 234.12 172.46 27.80 o -2 7 4 355.21 383.07 35.52 o -1 7 4 128.54 94.60 15.35 o 0 7 4 223.54 132.40 16.16 o 1 7 4 126.68 75.89 16.47 o 2 7 4 283.10 317.72 31.54 o 3 7 4 349.65 303.92 35.78 o 4 7 4 718.51 767.86 61.74 o 5 7 4 179.22 201.46 36.94 o 6 7 4 89.13 78.60 22.86 o -5 8 4 14.74 26.02 25.01 o -4 8 4 50.99 57.33 22.18 o -3 8 4 289.41 306.19 31.31 o -2 8 4 124.84 177.00 24.04 o -1 8 4 24.76 26.60 15.82 o 0 8 4 902.13 1032.46 47.93 o 1 8 4 29.75 25.27 18.51 o 2 8 4 25.96 28.54 18.46 o 3 8 4 271.63 292.62 27.09 o 4 8 4 42.16 10.52 17.13 o 5 8 4 11.97 14.42 16.94 o -3 9 4 13.10 3.12 33.53 o -2 9 4 125.71 92.05 17.16 o -1 9 4 314.16 277.48 37.07 o 0 9 4 2.95 -7.09 22.43 o 1 9 4 308.12 302.50 30.75 o 2 9 4 158.51 151.26 22.65 o 3 9 4 28.93 5.59 22.20 o 0 1 5 5383.85 4544.88 47.43 o 1 1 5 224.70 171.46 10.67 o -1 2 5 57.50 57.82 12.22 o 0 2 5 10727.76 11129.95 108.67 o 1 2 5 78.11 67.15 10.47 o 2 2 5 37.84 32.78 9.63 o -2 3 5 766.86 806.45 40.14 o -1 3 5 1307.99 1484.12 53.83 o 0 3 5 375.35 403.65 24.97 o 1 3 5 707.03 781.66 34.48 o 2 3 5 1096.45 1172.63 46.27 o 3 3 5 2704.10 2925.30 88.22 o -3 4 5 2315.91 2335.97 59.39 o -2 4 5 1529.65 1450.15 66.78 o -1 4 5 3015.08 3205.81 102.92 o 0 4 5 4087.13 4304.13 119.68 o 1 4 5 2672.14 2837.55 81.14 o 2 4 5 1675.27 1718.35 75.33 o 3 4 5 2514.34 2678.42 62.04 o 4 4 5 24.26 12.58 11.40 o -4 5 5 607.70 568.73 33.44 o -3 5 5 731.11 671.82 33.68 o -2 5 5 336.11 309.85 19.49 o -1 5 5 558.21 601.73 30.05 o 0 5 5 296.47 292.86 24.29 o 1 5 5 325.87 393.86 21.60 o 2 5 5 385.07 387.37 22.47 o 3 5 5 978.81 937.88 34.82 o 4 5 5 801.19 816.71 36.23 o 5 5 5 11.43 -9.86 17.75 o -5 6 5 147.49 162.77 27.73 o -4 6 5 246.80 213.95 31.55 o -3 6 5 66.48 42.30 15.90 o -2 6 5 133.95 128.72 16.00 o -1 6 5 1196.94 1188.83 43.86 o 0 6 5 147.84 100.24 11.96 o 1 6 5 1059.15 1087.57 34.04 o 2 6 5 343.09 345.68 25.33 o 3 6 5 136.14 128.26 22.53 o 4 6 5 227.89 206.94 23.28 o 5 6 5 182.34 177.84 33.13 o 6 6 5 827.55 957.82 77.11 o -6 7 5 162.66 193.92 95.01 o -5 7 5 212.92 152.99 25.75 o -4 7 5 54.14 44.07 24.38 o -3 7 5 511.09 501.64 67.01 o -2 7 5 521.88 639.47 47.03 o -1 7 5 41.00 19.37 13.15 o 0 7 5 50.17 39.38 15.59 o 1 7 5 116.85 125.52 17.91 o 2 7 5 499.27 606.44 41.08 o 3 7 5 231.84 178.16 21.35 o 4 7 5 96.68 78.44 21.86 o 5 7 5 197.32 195.15 35.17 o 6 7 5 91.33 60.87 17.97 o -5 8 5 56.20 51.39 24.28 o -4 8 5 93.04 83.07 23.64 o -3 8 5 41.04 74.98 21.05 o -2 8 5 993.41 1155.71 53.24 o -1 8 5 455.45 520.37 35.28 o 0 8 5 2.27 -1.65 17.09 o 1 8 5 515.84 675.02 51.51 o 2 8 5 992.13 1202.66 55.92 o 3 8 5 12.70 14.92 16.20 o 4 8 5 44.57 54.07 18.04 o 5 8 5 66.61 70.09 23.56 o -3 9 5 127.89 104.46 63.56 o -2 9 5 331.96 423.13 53.87 o -1 9 5 111.31 104.41 24.23 o 0 9 5 11.86 10.70 20.17 o 1 9 5 107.06 108.95 22.07 o 2 9 5 342.70 380.02 37.81 o 3 9 5 211.94 244.07 29.86 o 0 1 6 2741.52 2549.12 40.77 o 1 1 6 14086.89 13451.51 83.26 o -1 2 6 5397.44 5644.78 82.54 o 0 2 6 7817.88 7565.72 88.70 o 1 2 6 5295.27 5393.70 69.77 o 2 2 6 1709.55 1543.18 42.12 o -2 3 6 2898.05 2898.49 70.97 o -1 3 6 1022.15 1145.63 48.31 o 0 3 6 2319.24 2315.82 59.93 o 1 3 6 679.14 771.33 34.87 o 2 3 6 2933.27 2815.43 79.79 o 3 3 6 647.04 627.24 42.84 o -3 4 6 21.81 39.29 13.19 o -2 4 6 458.53 381.54 40.26 o -1 4 6 717.58 732.96 44.37 o 0 4 6 75.32 54.81 17.21 o 1 4 6 714.87 725.11 42.30 o 2 4 6 608.24 553.17 44.45 o 3 4 6 19.24 29.77 10.71 o 4 4 6 1993.65 2033.93 53.77 o -4 5 6 228.67 198.17 21.33 o -3 5 6 94.28 72.40 13.64 o -2 5 6 616.43 615.02 29.08 o -1 5 6 178.96 165.36 16.13 o 0 5 6 1051.94 1076.22 39.63 o 1 5 6 309.54 257.45 17.21 o 2 5 6 628.98 638.48 28.80 o 3 5 6 119.02 101.37 13.72 o 4 5 6 211.81 183.49 19.62 o 5 5 6 64.23 62.91 18.68 o -5 6 6 373.60 386.09 46.76 o -4 6 6 426.82 426.82 42.71 o -3 6 6 653.34 733.07 51.68 o -2 6 6 723.50 666.52 40.78 o -1 6 6 25.37 33.88 11.80 o 0 6 6 598.24 504.57 24.18 o 1 6 6 36.91 16.09 9.62 o 2 6 6 558.11 511.10 32.57 o 3 6 6 421.58 414.32 33.98 o 4 6 6 489.99 566.04 35.38 o 5 6 6 300.74 325.66 36.07 o 6 6 6 85.73 80.41 29.96 o -6 7 6 53.26 26.52 46.56 o -5 7 6 308.52 230.76 37.16 o -4 7 6 126.53 87.00 21.99 o -3 7 6 261.09 229.60 34.63 o -2 7 6 395.73 400.31 32.04 o -1 7 6 1408.30 1591.87 52.10 o 0 7 6 1084.63 1119.36 44.48 o 1 7 6 1738.77 1973.94 66.38 o 2 7 6 434.80 478.99 39.94 o 3 7 6 163.30 128.84 20.68 o 4 7 6 127.39 91.87 21.79 o 5 7 6 262.33 215.29 47.99 o 6 7 6 35.59 29.32 21.15 o -5 8 6 353.31 300.20 121.78 o -4 8 6 37.48 24.22 28.49 o -3 8 6 179.39 199.34 35.96 o -2 8 6 0.73 11.20 17.25 o -1 8 6 337.39 415.02 32.16 o 0 8 6 4.86 19.72 16.44 o 1 8 6 421.41 584.20 46.39 o 2 8 6 3.26 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