data_2241270 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.3679 _cell_length_b 9.3679 _cell_length_c 18.3089 _exptl_crystal_F_000 759.00 _reflns_d_resolution_high 0.6905 _cod_data_source_file wm5229Isup2.hkl _cod_data_source_block I _shelx_title ' 1 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.49 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+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+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, -z' 'y, -x+y, -z' 'x-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+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' 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 56704.73 66746.23 3980.97 o 0 3 0 62654.73 66012.09 1809.82 o -2 4 0 25110.22 24025.31 623.01 o -4 5 0 64259.37 68126.14 3291.09 o -1 5 0 27089.26 27377.93 667.16 o -3 6 0 22329.37 23490.42 701.46 o 0 6 0 31452.02 32519.42 940.10 o -5 7 0 28067.96 27898.43 1241.00 o -2 7 0 18751.17 19694.52 407.75 o -7 8 0 13783.25 14876.85 468.56 o -4 8 0 9683.25 9651.08 343.94 o -1 8 0 5889.46 5955.79 87.15 o -6 9 0 5077.41 5458.50 166.32 o -3 9 0 8754.49 8944.65 316.38 o 0 9 0 3876.05 3953.40 135.74 o -8 10 0 5382.41 5859.48 288.06 o -5 10 0 11524.17 12800.12 393.33 o -2 10 0 8892.74 9991.32 516.70 o -10 11 0 7770.47 9102.97 336.37 o -7 11 0 3642.07 3768.29 80.09 o -4 11 0 8841.17 9822.41 296.10 o -1 11 0 2027.03 2143.98 58.69 o -9 12 0 4691.84 4680.35 284.60 o -6 12 0 3715.16 4029.17 165.64 o -3 12 0 2415.62 2684.19 132.62 o -8 13 0 1521.71 1443.81 127.14 o -5 13 0 3015.30 3194.43 182.16 o -3 2 1 285.01 405.83 44.08 o 0 2 1 2.71 41.65 39.70 o -5 3 1 336.99 379.12 37.43 o -2 3 1 2975.92 2873.75 99.02 o 1 3 1 5516.05 5493.30 201.03 o -7 4 1 3402.34 3241.70 133.93 o -4 4 1 1616.74 1534.63 58.75 o -1 4 1 338.45 414.62 29.88 o 2 4 1 136.85 137.09 21.97 o -9 5 1 47.91 56.24 17.76 o -6 5 1 202.08 272.62 46.79 o -3 5 1 4.41 -4.55 21.71 o 0 5 1 1741.04 1724.54 90.34 o 3 5 1 15.99 15.04 17.08 o -11 6 1 52.04 83.34 17.67 o -8 6 1 81.18 55.55 22.29 o -5 6 1 12.45 24.63 17.46 o -2 6 1 1643.97 1353.08 60.91 o 1 6 1 2372.47 2373.78 147.57 o 4 6 1 382.01 405.88 18.96 o -13 7 1 43.63 38.25 22.01 o -10 7 1 99.00 113.38 18.99 o -7 7 1 310.66 279.18 23.00 o -4 7 1 155.12 130.39 19.16 o -1 7 1 238.75 205.64 19.14 o 2 7 1 119.83 108.32 18.68 o 5 7 1 70.08 72.63 18.89 o -12 8 1 58.98 65.45 18.51 o -9 8 1 258.02 234.12 18.19 o -6 8 1 1884.31 1801.62 54.36 o -3 8 1 278.33 300.66 18.94 o 0 8 1 21.29 40.30 18.44 o 3 8 1 45.94 20.64 20.19 o -11 9 1 346.70 321.59 28.67 o -8 9 1 22.70 37.79 17.90 o -5 9 1 40.44 64.13 18.81 o -2 9 1 205.17 211.05 20.91 o 1 9 1 48.12 61.24 17.09 o 4 9 1 34.94 44.85 22.80 o -10 10 1 4.42 34.33 20.07 o -7 10 1 76.04 94.34 18.73 o -4 10 1 74.26 142.85 26.91 o -1 10 1 43.05 57.25 28.00 o 2 10 1 161.27 168.81 27.34 o -12 11 1 1.95 -17.38 32.52 o -9 11 1 124.44 155.34 24.00 o -6 11 1 246.81 244.11 19.40 o -3 11 1 259.22 273.69 25.76 o 0 11 1 9.75 21.14 19.23 o -11 12 1 42.42 69.17 23.87 o -8 12 1 11.93 30.58 20.61 o -5 12 1 107.02 106.24 20.10 o -2 12 1 0.76 -10.10 22.49 o -7 13 1 0.36 6.68 21.18 o -4 13 1 107.18 139.16 29.20 o 0 1 2 6966.90 6872.95 141.14 o -2 2 2 803.12 709.69 36.76 o 1 2 2 5509.75 4548.34 366.83 o -4 3 2 622.82 667.42 25.47 o -1 3 2 39610.32 40138.22 1277.88 o 2 3 2 1390.14 1229.51 24.20 o -6 4 2 141.14 196.51 24.83 o -3 4 2 1755.66 1820.54 82.34 o 0 4 2 1337.46 1135.20 48.35 o 3 4 2 13.29 14.12 19.62 o -8 5 2 205.77 260.72 19.28 o -5 5 2 4193.72 3860.65 139.66 o -2 5 2 141.55 166.63 25.35 o 1 5 2 2565.52 2216.76 140.93 o 4 5 2 39.13 43.76 16.92 o -10 6 2 932.23 1000.74 33.40 o -7 6 2 55.49 67.09 22.44 o -4 6 2 17.20 14.26 23.83 o -1 6 2 160.51 126.43 20.21 o 2 6 2 1535.00 1504.85 74.00 o 5 6 2 580.60 550.53 21.32 o -12 7 2 104.82 106.41 19.81 o -9 7 2 440.69 420.19 20.73 o -6 7 2 2777.55 2796.07 95.59 o -3 7 2 4618.78 4386.69 177.88 o 0 7 2 201.00 196.15 19.02 o 3 7 2 985.45 1029.09 39.16 o 6 7 2 33.45 34.28 22.09 o -11 8 2 191.46 199.55 25.51 o -8 8 2 961.74 991.44 47.43 o -5 8 2 97.99 138.19 26.42 o -2 8 2 350.06 325.08 21.67 o 1 8 2 156.65 165.81 19.23 o 4 8 2 208.43 175.47 20.38 o -13 9 2 183.51 230.15 32.09 o -10 9 2 261.31 258.31 21.24 o -7 9 2 522.69 511.11 24.94 o -4 9 2 148.96 153.52 18.51 o -1 9 2 405.90 427.77 19.14 o 2 9 2 966.33 1056.03 53.56 o -12 10 2 162.19 162.03 24.95 o -9 10 2 801.75 854.76 45.13 o -6 10 2 86.40 92.67 19.54 o -3 10 2 558.35 580.73 24.90 o 0 10 2 94.77 113.70 20.82 o -11 11 2 3.52 27.43 22.37 o -8 11 2 36.30 51.79 19.07 o -5 11 2 883.77 962.09 25.58 o -2 11 2 248.42 252.87 17.73 o 1 11 2 92.95 130.25 21.32 o -10 12 2 571.14 556.26 42.34 o -7 12 2 199.61 166.77 20.87 o -4 12 2 199.53 220.69 21.96 o -1 12 2 249.45 272.14 20.87 o -9 13 2 113.76 98.35 23.14 o -6 13 2 3.64 19.50 25.19 o 0 0 3 27704.40 28490.78 640.25 o 1 1 3 14867.79 14423.16 576.02 o -1 2 3 50047.05 55570.09 1213.23 o 2 2 3 29338.16 26987.60 1674.72 o -3 3 3 11501.45 11143.57 364.87 o 0 3 3 13469.08 12053.41 404.40 o 3 3 3 5389.22 4669.51 281.26 o -5 4 3 12114.69 11258.95 459.41 o -2 4 3 7083.88 6137.15 190.28 o 1 4 3 12513.87 11690.13 511.77 o 4 4 3 8466.35 8649.40 256.38 o -7 5 3 5685.16 5616.20 128.09 o -4 5 3 17555.06 17297.77 441.19 o -1 5 3 16827.53 16535.26 388.13 o 2 5 3 7282.49 7110.48 246.72 o 5 5 3 2544.35 2750.72 84.03 o -9 6 3 3758.40 3804.99 85.59 o -6 6 3 6992.00 6233.46 295.11 o -3 6 3 15727.39 15178.89 613.77 o 0 6 3 13011.17 12941.49 561.62 o 3 6 3 5042.12 5023.64 177.86 o 6 6 3 1350.74 1384.71 120.56 o -11 7 3 4296.04 4762.14 250.31 o -8 7 3 10561.13 11167.16 275.56 o -5 7 3 9256.05 9148.18 215.90 o -2 7 3 4612.81 4155.84 111.71 o 1 7 3 4167.40 4339.06 206.04 o 4 7 3 1162.72 1226.45 87.01 o -13 8 3 1411.08 1376.11 133.86 o -10 8 3 1560.41 1679.36 79.68 o -7 8 3 3035.12 3070.20 147.70 o -4 8 3 3643.17 3751.15 85.40 o -1 8 3 1557.34 1657.59 27.83 o 2 8 3 2302.93 2565.31 87.22 o 5 8 3 1170.36 1125.26 114.91 o -12 9 3 802.07 921.19 76.33 o -9 9 3 1259.52 1325.35 69.60 o -6 9 3 3331.36 3412.66 66.70 o -3 9 3 6636.34 6901.16 191.99 o 0 9 3 5690.54 6114.35 87.26 o 3 9 3 1671.62 1793.84 143.33 o -11 10 3 1933.15 2191.22 125.48 o -8 10 3 3842.35 3997.33 191.48 o -5 10 3 3591.46 3625.47 78.33 o -2 10 3 2362.29 2658.25 88.09 o 1 10 3 1649.56 2108.97 194.68 o -10 11 3 1737.28 2082.91 175.31 o -7 11 3 2979.54 3242.63 132.30 o -4 11 3 1922.82 2241.16 60.41 o -1 11 3 1485.65 1671.52 40.87 o -9 12 3 1472.35 1513.62 108.61 o -6 12 3 2241.82 2378.59 79.19 o -3 12 3 2563.03 2771.23 89.95 o -8 13 3 1107.24 1106.17 93.45 o -5 13 3 716.49 715.22 27.42 o -1 1 4 2428.14 2173.83 56.49 o -3 2 4 22479.28 21984.05 896.20 o 0 2 4 8365.62 8020.34 240.14 o -5 3 4 1494.09 1241.87 58.97 o -2 3 4 9128.89 7944.23 336.00 o 1 3 4 21.73 107.91 30.08 o -7 4 4 2815.59 2702.28 105.01 o -4 4 4 19.63 -16.35 23.22 o -1 4 4 1218.49 992.18 36.92 o 2 4 4 14.63 14.63 24.18 o -9 5 4 160.42 198.00 32.44 o -6 5 4 309.52 353.06 41.98 o -3 5 4 2029.40 1779.73 79.60 o 0 5 4 6409.77 6024.39 252.15 o 3 5 4 752.14 758.58 25.52 o -11 6 4 557.91 558.52 25.27 o -8 6 4 926.15 921.49 27.31 o -5 6 4 2814.11 2628.96 120.77 o -2 6 4 298.42 283.11 20.88 o 1 6 4 1080.89 1051.21 39.21 o 4 6 4 196.12 191.79 18.67 o -13 7 4 1.86 7.70 21.41 o -10 7 4 245.61 274.95 21.82 o -7 7 4 199.77 212.38 21.15 o -4 7 4 72.04 86.00 21.76 o -1 7 4 20.23 36.24 18.01 o 2 7 4 369.81 383.23 21.09 o 5 7 4 451.72 416.73 25.62 o -12 8 4 407.94 409.00 58.11 o -9 8 4 401.18 406.54 31.65 o -6 8 4 1249.90 1282.53 44.64 o -3 8 4 214.95 211.97 22.39 o 0 8 4 1906.89 1859.49 47.85 o 3 8 4 57.20 82.22 18.01 o -11 9 4 338.10 332.70 24.79 o -8 9 4 62.75 65.11 21.09 o -5 9 4 135.59 132.71 19.63 o -2 9 4 487.21 448.41 17.10 o 1 9 4 516.43 502.51 30.61 o 4 9 4 218.51 196.05 23.38 o -10 10 4 128.23 139.09 33.37 o -7 10 4 1911.71 2011.63 61.90 o -4 10 4 832.18 788.95 34.48 o -1 10 4 185.19 252.58 19.72 o 2 10 4 250.46 274.74 26.26 o -12 11 4 306.72 304.05 32.14 o -9 11 4 267.51 299.94 20.79 o -6 11 4 121.64 109.17 20.64 o -3 11 4 81.07 91.91 18.65 o 0 11 4 1.99 46.94 25.17 o -11 12 4 54.65 61.03 24.78 o -8 12 4 163.18 187.94 21.47 o -5 12 4 178.68 190.38 22.89 o -2 12 4 51.60 37.33 20.48 o -7 13 4 4.50 19.48 22.10 o -4 13 4 255.59 272.99 32.21 o 0 1 5 39526.96 39867.52 1215.32 o -2 2 5 19516.97 18493.76 598.26 o 1 2 5 25569.34 23769.10 1032.11 o -4 3 5 30964.13 30229.85 1339.98 o -1 3 5 20869.85 19139.82 541.90 o 2 3 5 12590.41 10842.46 688.04 o -6 4 5 10302.29 10413.30 209.81 o -3 4 5 21068.39 19445.68 505.08 o 0 4 5 17826.47 16900.73 362.07 o 3 4 5 7213.59 6829.02 170.93 o -8 5 5 3904.53 4094.88 143.56 o -5 5 5 4002.17 3808.90 98.57 o -2 5 5 5151.60 3927.15 43.13 o 1 5 5 10518.06 10586.80 316.79 o 4 5 5 6128.32 6268.46 161.57 o -10 6 5 1953.39 2024.47 73.56 o -7 6 5 9864.87 9099.63 367.23 o -4 6 5 21850.65 20023.12 583.96 o -1 6 5 15744.15 14489.50 299.85 o 2 6 5 10422.58 10912.83 240.86 o 5 6 5 2167.65 2112.99 72.77 o -12 7 5 2918.53 3003.00 256.80 o -9 7 5 4896.95 5048.03 194.14 o -6 7 5 11018.87 11129.35 285.92 o -3 7 5 13674.18 14082.69 324.85 o 0 7 5 4489.25 4106.45 116.54 o 3 7 5 1381.24 1370.86 47.50 o 6 7 5 474.84 429.36 47.12 o -11 8 5 2748.42 2882.23 210.85 o -8 8 5 4057.65 4225.51 172.01 o -5 8 5 2529.66 2631.35 56.74 o -2 8 5 2848.85 2992.05 101.62 o 1 8 5 3506.31 3636.99 66.84 o 4 8 5 1607.36 1668.94 111.71 o -13 9 5 1189.16 1030.85 103.05 o -10 9 5 1847.03 2029.90 114.93 o -7 9 5 3825.65 3834.02 136.45 o -4 9 5 4392.78 4569.44 139.02 o -1 9 5 2854.75 2976.14 60.58 o 2 9 5 2060.85 2163.09 119.69 o -12 10 5 555.33 535.84 71.75 o -9 10 5 1339.28 1356.05 71.41 o -6 10 5 2965.26 3177.67 98.21 o -3 10 5 3563.39 3769.94 101.17 o 0 10 5 1292.85 1434.02 54.13 o -11 11 5 1535.28 1621.56 166.14 o -8 11 5 2112.40 2157.47 80.79 o -5 11 5 2262.36 2469.23 83.55 o -2 11 5 2891.00 3149.66 67.36 o 1 11 5 1435.87 1445.37 60.86 o -10 12 5 1753.83 1811.55 181.43 o -7 12 5 1939.29 1972.70 94.49 o -4 12 5 1667.80 1848.04 44.18 o -1 12 5 805.78 742.06 39.03 o -9 13 5 1173.24 1128.56 101.50 o -6 13 5 1411.12 1422.61 103.74 o 0 0 6 36398.45 36431.35 2099.43 o 1 1 6 16615.16 15733.52 411.21 o -1 2 6 6.62 -18.77 18.77 o 2 2 6 4787.68 4605.67 164.30 o -3 3 6 2775.77 2683.81 90.44 o 0 3 6 798.93 698.15 22.39 o 3 3 6 1551.30 1410.53 75.21 o -5 4 6 1676.79 1535.83 48.93 o -2 4 6 7905.79 7480.42 233.25 o 1 4 6 84.99 140.07 20.67 o 4 4 6 865.55 890.96 36.90 o -7 5 6 623.95 640.80 27.66 o -4 5 6 491.65 498.36 25.15 o -1 5 6 2555.24 2451.77 70.91 o 2 5 6 98.00 113.81 19.01 o 5 5 6 27.67 43.49 16.47 o -9 6 6 1149.64 1149.19 34.06 o -6 6 6 154.94 170.27 19.74 o -3 6 6 1894.09 1814.46 33.38 o 0 6 6 219.74 209.52 20.64 o 3 6 6 2148.45 2193.93 71.28 o 6 6 6 181.80 163.53 16.91 o -11 7 6 184.37 158.40 20.22 o -8 7 6 1393.14 1417.04 37.43 o -5 7 6 75.15 80.48 19.90 o -2 7 6 1367.49 1389.03 34.48 o 1 7 6 214.73 238.83 21.26 o 4 7 6 374.23 332.85 16.08 o -13 8 6 135.66 108.85 21.31 o -10 8 6 32.38 28.86 20.71 o -7 8 6 290.22 310.34 18.82 o -4 8 6 2635.90 2909.89 65.88 o -1 8 6 2342.44 2485.41 64.89 o 2 8 6 678.05 672.98 33.20 o 5 8 6 244.42 182.77 18.61 o -12 9 6 338.36 370.42 51.87 o -9 9 6 1720.69 1786.64 106.20 o -6 9 6 1161.64 1184.11 24.35 o -3 9 6 102.49 131.95 21.12 o 0 9 6 354.02 334.20 18.75 o 3 9 6 8.65 5.91 17.68 o -11 10 6 180.73 146.66 25.25 o -8 10 6 144.94 162.54 23.34 o -5 10 6 3.30 41.78 17.78 o -2 10 6 45.79 58.14 18.97 o 1 10 6 53.78 46.92 21.17 o -10 11 6 123.17 84.01 21.00 o -7 11 6 857.77 954.61 39.34 o -4 11 6 4.48 68.92 21.19 o -1 11 6 1155.67 1169.13 41.13 o -9 12 6 36.72 49.78 20.45 o -6 12 6 144.83 154.35 20.20 o -3 12 6 210.69 216.20 19.73 o -8 13 6 621.08 579.45 85.46 o -5 13 6 15.13 40.19 21.41 o -1 1 7 1630.50 1501.17 46.62 o -3 2 7 654.42 577.41 22.16 o 0 2 7 1512.45 1468.88 34.57 o -5 3 7 194.72 134.30 15.95 o -2 3 7 172.88 199.41 24.67 o 1 3 7 342.17 356.16 22.50 o -7 4 7 25.39 66.61 20.69 o -4 4 7 48.58 73.95 19.71 o -1 4 7 5124.34 4645.63 152.63 o 2 4 7 3205.63 2963.54 94.48 o -9 5 7 1253.21 1327.28 35.81 o -6 5 7 1710.64 1548.60 66.51 o -3 5 7 1651.72 1536.40 36.06 o 0 5 7 1593.48 1601.60 41.78 o 3 5 7 12.41 37.16 17.67 o -11 6 7 20.70 38.08 17.13 o -8 6 7 439.67 442.28 19.45 o -5 6 7 1127.95 1069.34 18.74 o -2 6 7 93.44 131.34 37.88 o 1 6 7 188.69 208.63 19.33 o 4 6 7 50.59 64.71 14.75 o -13 7 7 26.08 25.24 19.60 o -10 7 7 108.48 163.56 22.03 o -7 7 7 43.17 45.24 16.80 o -4 7 7 38.78 34.08 18.09 o -1 7 7 429.74 457.14 24.88 o 2 7 7 59.40 65.16 19.41 o 5 7 7 41.88 45.93 16.57 o -12 8 7 0.30 26.88 20.51 o -9 8 7 34.49 69.28 18.85 o -6 8 7 10.39 -6.03 17.16 o -3 8 7 38.37 60.15 19.18 o 0 8 7 354.85 365.52 20.91 o 3 8 7 32.50 56.01 17.08 o -11 9 7 0.32 19.85 19.27 o -8 9 7 240.47 240.89 21.08 o -5 9 7 787.49 739.86 25.15 o -2 9 7 140.19 165.20 30.96 o 1 9 7 300.81 324.43 20.43 o -10 10 7 100.37 97.88 20.37 o -7 10 7 300.13 268.91 18.80 o -4 10 7 291.74 287.67 20.46 o -1 10 7 49.28 50.58 17.39 o 2 10 7 0.81 -20.73 20.73 o -9 11 7 8.78 26.70 19.43 o -6 11 7 2.03 6.92 18.11 o -3 11 7 0.53 -16.43 18.16 o 0 11 7 108.16 108.68 19.10 o -8 12 7 91.93 101.14 19.22 o -5 12 7 76.85 59.69 31.88 o -2 12 7 3.41 11.82 22.40 o -7 13 7 5.10 22.16 24.30 o 0 1 8 12030.12 10413.80 296.56 o -2 2 8 32863.72 31576.65 335.67 o 1 2 8 20045.79 18306.43 579.70 o -4 3 8 15623.98 14529.46 538.81 o -1 3 8 59081.76 61510.50 1197.69 o 2 3 8 12329.91 11324.61 325.89 o -6 4 8 14491.12 13902.17 444.34 o -3 4 8 9656.38 8795.06 339.00 o 0 4 8 10633.28 9579.81 409.38 o 3 4 8 13228.81 13082.02 424.85 o -8 5 8 11107.48 11387.51 425.10 o -5 5 8 9748.75 9609.56 258.94 o -2 5 8 31460.32 31329.94 1003.95 o 1 5 8 6742.24 6479.86 148.84 o 4 5 8 5738.39 5874.23 147.09 o -10 6 8 2544.60 2562.10 105.91 o -7 6 8 11458.51 11573.71 343.59 o -4 6 8 11320.19 11152.63 300.96 o -1 6 8 9571.37 9687.34 333.29 o 2 6 8 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