data_2019460 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.6649 _cell_length_b 14.1964 _cell_length_c 19.1476 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file qs30371sup2.hkl _[local]_cod_data_source_block 1 _shelx_title ' 1 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.66 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 6235.72 6111.40 164.73 o 4 0 0 2.05 31.34 56.16 o 1 1 0 16774.73 16903.27 390.25 o 2 1 0 3214.77 3060.83 87.22 o 3 1 0 965.49 1031.23 76.49 o 4 1 0 851.02 891.66 102.12 o 5 1 0 5.38 -29.61 49.32 o 0 2 0 3650.89 3779.92 65.61 o 1 2 0 5295.25 5288.89 111.71 o 2 2 0 1471.71 1466.74 65.39 o 3 2 0 2343.15 2312.21 106.58 o 4 2 0 129.74 170.35 50.72 o 5 2 0 1010.57 1122.92 134.61 o 6 2 0 24.53 59.54 123.90 o 1 3 0 516.40 396.63 43.85 o 2 3 0 5378.65 5501.29 151.58 o 3 3 0 4058.48 3990.36 125.72 o 4 3 0 1622.64 1498.49 110.50 o 5 3 0 651.31 962.48 204.40 o 6 3 0 2.26 65.32 119.32 o 0 4 0 830.55 784.18 55.99 o 1 4 0 6575.70 6185.72 142.70 o 2 4 0 1254.05 1224.93 80.74 o 3 4 0 319.30 272.17 57.18 o 4 4 0 193.43 212.83 58.61 o 5 4 0 204.14 204.15 83.50 o 6 4 0 277.17 558.01 198.38 o 1 5 0 24.23 -7.60 21.76 o 2 5 0 454.33 409.57 58.30 o 3 5 0 4588.87 4323.75 172.47 o 4 5 0 2857.15 2931.16 132.77 o 5 5 0 5751.13 6174.52 439.42 o 6 5 0 298.35 299.86 175.00 o 0 6 0 1109.11 1056.40 74.79 o 1 6 0 2381.95 2264.75 71.20 o 2 6 0 1054.49 1013.21 87.40 o 3 6 0 564.57 437.15 75.24 o 4 6 0 87.36 81.61 54.07 o 5 6 0 902.87 1124.98 326.01 o 6 6 0 573.33 757.88 197.05 o 1 7 0 38.31 22.08 19.05 o 2 7 0 3264.54 2976.19 138.89 o 3 7 0 610.77 660.79 92.18 o 4 7 0 2380.35 2534.14 163.00 o 5 7 0 320.57 261.60 96.09 o 6 7 0 706.55 619.56 146.16 o 0 8 0 3262.08 3227.97 144.91 o 1 8 0 283.48 284.56 38.92 o 2 8 0 1334.85 1268.63 82.09 o 3 8 0 1181.87 1126.12 115.93 o 4 8 0 105.75 97.65 57.79 o 5 8 0 15.66 23.69 60.46 o 6 8 0 188.10 160.85 101.77 o 1 9 0 54.14 60.04 25.59 o 2 9 0 3998.02 4110.77 120.89 o 3 9 0 1442.26 1406.87 132.63 o 4 9 0 1397.64 1395.69 146.61 o 5 9 0 571.95 614.17 140.22 o 0 10 0 1240.59 1251.79 108.56 o 1 10 0 2461.09 2433.15 130.45 o 2 10 0 2353.38 2401.89 147.29 o 3 10 0 15.36 19.50 42.09 o 4 10 0 45.08 49.03 56.89 o 5 10 0 149.48 141.46 73.07 o 1 11 0 2773.48 2848.88 117.05 o 2 11 0 267.37 317.42 81.04 o 3 11 0 1039.07 1161.41 135.14 o 4 11 0 5.13 -9.37 55.04 o 5 11 0 763.90 967.02 158.10 o 0 12 0 691.15 850.29 142.70 o 1 12 0 1769.83 1696.60 148.00 o 2 12 0 247.91 268.66 75.00 o 3 12 0 3.75 9.84 50.21 o 4 12 0 15.31 14.20 55.04 o 5 12 0 280.33 312.18 89.39 o 1 13 0 293.82 267.82 81.98 o 2 13 0 109.36 111.22 92.56 o 3 13 0 1100.06 1439.02 159.05 o 4 13 0 742.25 840.22 141.69 o 1 14 0 294.69 307.09 121.49 o 2 14 0 1372.63 1424.73 185.36 o 3 14 0 186.35 73.28 74.43 o 4 14 0 7.01 6.45 63.03 o 1 15 0 39.18 -13.02 68.46 o 2 15 0 166.48 242.60 97.48 o 3 15 0 23.78 -11.89 59.30 o 2 16 0 908.83 1082.28 263.22 o 1 0 1 6791.82 6899.41 143.81 o 2 0 1 6336.07 6088.40 244.31 o 3 0 1 2397.37 2660.61 109.73 o 4 0 1 879.66 824.84 99.96 o 5 0 1 3.64 -7.46 47.72 o -6 1 1 593.17 794.71 209.22 o -5 1 1 85.10 142.70 66.88 o -4 1 1 195.78 236.62 66.30 o -3 1 1 2356.01 2307.02 125.83 o -2 1 1 3141.08 3021.29 97.40 o -1 1 1 5292.10 5568.03 107.95 o 0 1 1 23466.19 12510.02 3419.98 o 1 1 1 5692.09 5673.20 148.33 o 2 1 1 2780.61 2645.91 82.39 o 3 1 1 2248.88 2173.78 102.65 o 4 1 1 184.69 202.35 50.81 o 5 1 1 109.45 99.25 63.06 o -6 2 1 173.71 162.70 148.96 o -5 2 1 241.40 410.25 151.13 o -4 2 1 1996.73 1906.58 140.80 o -3 2 1 1315.92 1256.87 83.93 o -2 2 1 7785.23 8026.47 140.09 o -1 2 1 35.52 33.20 25.14 o 0 2 1 56.46 57.13 10.57 o 1 2 1 43.50 42.34 24.89 o 2 2 1 7829.07 7790.49 168.72 o 3 2 1 1559.63 1377.89 75.82 o 4 2 1 1816.35 1809.24 113.62 o 5 2 1 222.59 329.99 93.73 o -6 3 1 36.17 -36.88 124.62 o -5 3 1 1.44 -23.86 85.81 o -4 3 1 282.00 283.81 59.67 o -3 3 1 3275.23 3191.72 125.72 o -2 3 1 1168.67 1231.49 77.43 o -1 3 1 5140.42 5127.40 125.09 o 0 3 1 3278.35 3381.34 58.40 o 1 3 1 5696.15 5448.15 125.79 o 2 3 1 1060.12 969.64 69.63 o 3 3 1 3399.23 3551.25 120.24 o 4 3 1 279.36 210.06 58.03 o 5 3 1 5.15 -28.12 39.72 o 6 3 1 18.04 -34.71 98.35 o -6 4 1 111.50 269.97 168.73 o -5 4 1 3539.49 4116.75 359.15 o -4 4 1 182.57 221.19 67.63 o -3 4 1 6301.46 6246.12 158.37 o -2 4 1 2551.83 2731.76 115.35 o -1 4 1 174.97 119.09 32.11 o 0 4 1 34.93 31.59 16.31 o 1 4 1 194.87 139.27 34.19 o 2 4 1 2439.72 2393.06 107.48 o 3 4 1 6231.44 6197.67 196.35 o 4 4 1 177.96 202.94 51.16 o 5 4 1 3798.12 4180.38 250.68 o 6 4 1 127.99 257.67 172.34 o -6 5 1 427.16 576.09 212.84 o -5 5 1 709.55 723.24 149.20 o -4 5 1 19.24 52.48 59.17 o -3 5 1 1670.30 1558.50 113.42 o -2 5 1 1767.25 1710.56 97.61 o -1 5 1 4562.46 4164.37 217.85 o 0 5 1 1933.20 1759.48 55.95 o 1 5 1 4090.87 4030.09 115.90 o 2 5 1 1890.73 1959.65 128.79 o 3 5 1 1611.37 1568.09 107.74 o 4 5 1 16.79 9.16 35.08 o 5 5 1 777.53 704.75 132.25 o 6 5 1 409.99 449.21 151.98 o -6 6 1 126.63 71.35 156.20 o -5 6 1 2579.92 2706.90 219.24 o -4 6 1 3081.86 3049.19 172.34 o -3 6 1 2591.33 2388.57 136.76 o -2 6 1 1639.93 1716.29 176.14 o -1 6 1 560.54 616.89 44.18 o 0 6 1 1616.59 1658.34 64.79 o 1 6 1 486.05 542.71 38.35 o 2 6 1 1777.32 1567.96 99.16 o 3 6 1 2544.14 2645.76 179.23 o 4 6 1 3038.17 3205.47 143.52 o 5 6 1 2529.32 2445.39 209.84 o 6 6 1 163.32 264.57 158.00 o -6 7 1 410.84 484.49 208.74 o -5 7 1 432.58 360.77 114.73 o -4 7 1 99.53 121.34 61.80 o -3 7 1 1438.68 1612.03 126.57 o -2 7 1 1001.03 927.95 88.69 o -1 7 1 644.95 681.14 49.85 o 0 7 1 879.04 749.42 53.22 o 1 7 1 799.36 898.53 50.61 o 2 7 1 792.09 733.68 82.60 o 3 7 1 1497.57 1470.89 123.70 o 4 7 1 91.51 63.05 55.90 o 5 7 1 395.83 297.36 87.35 o 6 7 1 416.98 368.77 205.73 o -6 8 1 513.09 481.58 150.77 o -5 8 1 108.12 64.24 74.08 o -4 8 1 1008.52 1292.59 137.64 o -3 8 1 76.33 66.40 49.47 o -2 8 1 3941.39 3988.67 167.97 o -1 8 1 1150.20 1130.50 61.67 o 0 8 1 21.57 25.35 22.09 o 1 8 1 1191.37 1198.34 60.16 o 2 8 1 3759.85 3896.00 107.98 o 3 8 1 76.30 28.17 45.36 o 4 8 1 1005.29 1036.32 125.93 o 5 8 1 119.86 170.03 78.50 o 6 8 1 524.33 596.31 209.22 o -5 9 1 136.07 112.51 80.86 o -4 9 1 115.20 129.02 62.05 o -3 9 1 177.73 109.41 60.10 o -2 9 1 934.05 915.96 68.78 o -1 9 1 2338.26 2320.13 105.64 o 0 9 1 5178.66 5124.12 137.14 o 1 9 1 2322.66 2325.29 93.24 o 2 9 1 835.77 723.85 92.27 o 3 9 1 210.88 136.97 61.57 o 4 9 1 128.40 113.02 57.70 o 5 9 1 118.30 67.77 62.75 o -5 10 1 725.54 976.34 197.17 o -4 10 1 344.65 243.56 81.55 o -3 10 1 2765.45 2544.43 167.78 o -2 10 1 97.97 118.81 37.09 o -1 10 1 781.73 760.12 64.89 o 0 10 1 53.04 35.54 25.82 o 1 10 1 764.26 798.18 66.61 o 2 10 1 127.68 104.30 55.41 o 3 10 1 2818.99 2545.74 164.24 o 4 10 1 338.92 322.31 88.40 o 5 10 1 552.61 568.95 112.30 o -5 11 1 24.70 128.38 89.55 o -4 11 1 231.26 194.46 76.28 o -3 11 1 383.08 351.74 87.94 o -2 11 1 317.46 294.97 77.98 o -1 11 1 4277.19 4463.50 147.24 o 0 11 1 2145.00 2093.79 144.84 o 1 11 1 4203.92 4341.86 223.23 o 2 11 1 331.40 279.16 74.25 o 3 11 1 420.76 543.16 99.55 o 4 11 1 201.38 199.48 79.40 o 5 11 1 26.34 31.37 52.43 o -5 12 1 513.10 701.94 541.62 o -4 12 1 166.84 278.88 86.14 o -3 12 1 1570.74 1762.26 162.48 o -2 12 1 39.62 16.82 47.62 o -1 12 1 808.23 860.44 95.96 o 0 12 1 30.16 42.60 37.62 o 1 12 1 783.22 722.08 117.89 o 2 12 1 56.91 88.91 59.47 o 3 12 1 1615.40 1825.82 167.48 o 4 12 1 175.35 163.80 74.55 o 5 12 1 663.56 872.50 220.23 o -4 13 1 32.22 -29.61 53.96 o -3 13 1 535.23 641.01 120.89 o -2 13 1 198.24 204.12 71.55 o -1 13 1 1555.34 1640.31 169.09 o 0 13 1 157.84 177.05 52.77 o 1 13 1 1426.41 1507.02 161.41 o 2 13 1 243.16 241.07 85.35 o 3 13 1 557.37 767.46 129.08 o 4 13 1 23.08 98.31 69.41 o -4 14 1 505.48 719.30 142.08 o -3 14 1 162.92 107.88 65.34 o -2 14 1 433.66 638.18 132.27 o -1 14 1 318.74 296.96 132.09 o 0 14 1 569.13 472.68 151.37 o 1 14 1 338.77 322.02 95.34 o 2 14 1 537.51 457.87 119.37 o 3 14 1 269.64 217.95 100.83 o 4 14 1 555.15 689.04 129.20 o -3 15 1 67.07 45.05 68.77 o -2 15 1 1172.26 1323.08 276.96 o 1 15 1 368.36 407.60 158.36 o 2 15 1 1244.72 1499.60 191.73 o 3 15 1 55.97 43.45 71.43 o -2 16 1 302.71 445.93 174.76 o 2 16 1 226.31 356.74 155.71 o 1 0 2 91.21 95.76 17.92 o 2 0 2 1846.97 1813.38 69.55 o 3 0 2 107.86 54.06 27.95 o 4 0 2 4.63 20.47 33.19 o 5 0 2 126.71 155.18 71.61 o 6 0 2 839.82 1212.92 235.50 o -6 1 2 809.94 963.93 234.77 o -5 1 2 10.79 61.22 97.14 o -4 1 2 2105.28 2200.09 147.73 o -3 1 2 1179.64 1297.77 96.89 o -2 1 2 4376.02 4358.63 106.48 o -1 1 2 394.68 415.16 28.76 o 0 1 2 2677.05 2792.71 83.40 o 1 1 2 372.35 383.62 48.83 o 2 1 2 4551.28 4405.11 145.01 o 3 1 2 1283.00 1282.13 71.89 o 4 1 2 2139.65 2167.80 149.84 o 5 1 2 38.51 46.92 59.49 o 6 1 2 801.12 871.85 218.14 o -6 2 2 200.86 263.46 170.42 o -5 2 2 476.95 267.07 141.73 o -4 2 2 106.95 93.87 60.62 o -3 2 2 2141.09 2240.83 103.72 o -2 2 2 3694.29 3555.42 209.54 o -1 2 2 3240.37 3252.37 150.53 o 0 2 2 23920.67 19714.70 2040.06 o 1 2 2 3111.05 2985.90 88.86 o 2 2 2 3889.70 3763.17 136.69 o 3 2 2 2039.36 2017.36 89.93 o 4 2 2 95.57 129.82 44.64 o 5 2 2 398.03 456.10 84.51 o -6 3 2 109.77 125.58 152.10 o -5 3 2 1912.06 2018.97 269.48 o -4 3 2 88.33 72.90 45.88 o -3 3 2 3589.96 3564.42 171.38 o -2 3 2 3508.13 3600.42 188.33 o -1 3 2 260.19 203.99 36.49 o 0 3 2 408.91 429.60 26.27 o 1 3 2 398.08 364.05 59.56 o 2 3 2 3427.05 3352.86 119.77 o 3 3 2 4173.09 3941.56 177.89 o 4 3 2 41.23 -1.24 30.21 o 5 3 2 2016.75 2369.92 149.25 o -6 4 2 758.65 718.79 223.45 o -5 4 2 1419.12 1498.32 243.21 o -4 4 2 876.33 996.74 196.69 o -3 4 2 985.89 943.48 77.33 o -2 4 2 310.95 286.00 50.41 o -1 4 2 2595.82 2410.18 91.80 o 0 4 2 3125.16 3191.61 65.91 o 1 4 2 2402.59 2266.63 111.43 o 2 4 2 270.51 241.90 47.03 o 3 4 2 1093.52 1036.01 92.23 o 4 4 2 974.99 1067.02 91.21 o 5 4 2 1423.39 1574.24 151.35 o 6 4 2 784.04 702.24 226.82 o -6 5 2 407.23 453.16 210.91 o -5 5 2 2040.14 2039.94 288.29 o -4 5 2 437.43 426.99 104.26 o -3 5 2 3929.01 3965.10 193.35 o -2 5 2 96.69 62.12 33.92 o -1 5 2 168.64 173.88 38.22 o 0 5 2 3.91 7.98 15.56 o 1 5 2 87.88 86.50 18.35 o 2 5 2 88.72 43.91 33.08 o 3 5 2 4060.93 4013.79 166.24 o 4 5 2 364.26 378.30 66.22 o 5 5 2 1954.88 1908.32 380.97 o 6 5 2 390.16 447.26 124.14 o -6 6 2 178.83 187.53 149.20 o -5 6 2 214.46 443.72 122.60 o -4 6 2 406.59 333.17 96.73 o -3 6 2 439.39 469.57 77.12 o -2 6 2 1594.88 1600.23 100.24 o -1 6 2 2743.24 2646.92 99.25 o 0 6 2 4855.63 4739.58 96.42 o 1 6 2 2866.52 2889.02 72.74 o 2 6 2 1390.13 1338.63 94.70 o 3 6 2 470.93 505.54 79.51 o 4 6 2 345.31 282.35 74.39 o 5 6 2 235.17 364.00 89.64 o 6 6 2 171.35 166.40 97.79 o -6 7 2 366.06 529.57 206.81 o -5 7 2 1047.01 1243.65 205.97 o -4 7 2 4047.46 4154.70 251.33 o -3 7 2 290.93 254.79 65.97 o -2 7 2 5685.34 5482.53 210.77 o -1 7 2 136.24 108.31 27.30 o 0 7 2 0.28 -1.02 15.21 o 1 7 2 157.79 141.38 27.81 o 2 7 2 5637.75 5714.51 201.55 o 3 7 2 324.55 332.16 74.10 o 4 7 2 3953.21 3951.29 200.71 o 5 7 2 979.89 893.56 126.63 o 6 7 2 383.25 342.42 173.79 o -6 8 2 142.27 237.67 167.77 o -5 8 2 111.26 121.00 85.97 o -4 8 2 122.73 89.50 54.27 o -3 8 2 212.24 234.74 68.62 o -2 8 2 2450.23 2274.33 131.43 o -1 8 2 198.78 211.49 35.25 o 0 8 2 3874.53 3760.38 110.60 o 1 8 2 163.70 154.96 31.65 o 2 8 2 2240.46 2052.86 126.75 o 3 8 2 276.87 249.96 69.77 o 4 8 2 129.71 109.48 59.37 o 5 8 2 94.25 55.48 63.23 o 6 8 2 221.28 167.77 97.62 o -5 9 2 219.83 324.33 131.49 o -4 9 2 951.86 1115.26 137.77 o -3 9 2 769.34 726.76 105.26 o -2 9 2 844.71 885.16 69.67 o -1 9 2 966.63 891.62 64.68 o 0 9 2 2452.65 2384.66 95.23 o 1 9 2 913.75 913.55 61.03 o 2 9 2 967.34 992.93 105.34 o 3 9 2 699.11 657.58 102.37 o 4 9 2 853.36 800.07 116.77 o 5 9 2 183.10 268.76 80.59 o -5 10 2 197.92 149.44 94.08 o -4 10 2 219.70 288.70 83.92 o -3 10 2 42.59 39.77 48.43 o -2 10 2 561.26 567.51 62.99 o -1 10 2 2764.54 2746.71 104.25 o 0 10 2 1939.67 1886.08 90.96 o 1 10 2 2875.26 2896.97 130.70 o 2 10 2 666.74 609.44 93.96 o 3 10 2 87.92 51.22 52.50 o 4 10 2 170.65 169.97 73.52 o 5 10 2 227.09 258.21 89.40 o -5 11 2 1367.88 1301.21 210.99 o -4 11 2 105.86 101.74 66.39 o -3 11 2 1870.68 1994.27 163.75 o -2 11 2 842.37 796.36 114.87 o -1 11 2 1828.31 1749.94 90.04 o 0 11 2 394.43 395.71 57.31 o 1 11 2 1970.66 2073.85 163.02 o 2 11 2 864.13 887.99 136.65 o 3 11 2 1658.92 1889.75 180.21 o 4 11 2 91.83 93.51 61.63 o 5 11 2 1299.43 1370.74 168.05 o -5 12 2 80.50 175.84 105.82 o -4 12 2 96.06 110.45 71.82 o -3 12 2 467.70 525.81 104.75 o -2 12 2 648.75 549.93 94.59 o -1 12 2 1626.58 1647.11 98.09 o 0 12 2 177.84 176.57 62.06 o 1 12 2 1414.10 1336.39 150.86 o 2 12 2 599.88 529.94 114.96 o 3 12 2 556.30 621.58 111.70 o 4 12 2 101.31 71.63 60.25 o 5 12 2 100.86 80.28 68.17 o -4 13 2 488.25 649.81 129.37 o -3 13 2 1284.57 1224.67 149.19 o -2 13 2 151.87 169.35 63.03 o -1 13 2 332.87 481.12 151.37 o 0 13 2 1260.83 1461.48 159.21 o 1 13 2 390.90 328.27 91.17 o 2 13 2 228.15 245.46 85.25 o 3 13 2 1188.47 1277.30 184.83 o 4 13 2 438.99 452.49 114.14 o -4 14 2 3.76 -7.74 72.06 o -3 14 2 294.82 349.53 97.96 o -2 14 2 484.05 464.22 110.19 o -1 14 2 322.42 601.16 168.73 o 0 14 2 632.94 938.62 200.31 o 1 14 2 385.25 448.24 168.13 o 2 14 2 582.65 632.70 133.86 o 3 14 2 264.78 268.06 111.33 o 4 14 2 9.16 122.47 79.69 o -3 15 2 7.86 -14.85 58.15 o -2 15 2 208.82 227.06 143.18 o 1 15 2 67.08 48.11 66.22 o 2 15 2 224.12 227.72 156.20 o 3 15 2 4.13 12.58 64.58 o 1 16 2 95.55 54.72 81.71 o 2 16 2 1267.31 1469.08 200.68 o 1 0 3 158.38 119.66 21.33 o 2 0 3 4337.20 4289.01 104.30 o 3 0 3 661.04 631.48 54.09 o 4 0 3 4060.77 4092.05 158.19 o 5 0 3 5.06 33.50 89.19 o 6 0 3 816.36 1062.99 248.76 o -6 1 3 464.81 707.46 224.65 o -5 1 3 196.08 252.37 142.46 o -4 1 3 836.17 907.25 102.38 o -3 1 3 1660.49 1608.91 83.35 o -2 1 3 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