data_2019711
_cell_angle_alpha                90.000
_cell_angle_beta                 108.488
_cell_angle_gamma                90.000
_cell_length_a                   6.6327
_cell_length_b                   11.4385
_cell_length_c                   7.5069
_exptl_crystal_F_000             476.00
_reflns_d_resolution_high        0.8403
_cod_data_source_file            qs3044au119sup2.hkl
_cod_data_source_block           au119
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' au119 in C2/m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            349.65
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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 84482.64 61645.70 2731.59 o
4 0 0 42368.24 49259.16 62285.59 o
6 0 0 11444.05 15018.33 12219.71 o
1 1 0 4303.80 3876.18 1027.24 o
3 1 0 297.54 212.53 117.26 o
5 1 0 1493.98 1402.58 156.87 o
7 1 0 1121.51 2081.42 920.82 o
0 2 0 6299.65 9864.26 581.25 o
2 2 0 31.71 61.63 169.41 o
4 2 0 1096.51 823.51 132.29 o
6 2 0 511.22 947.68 176.21 o
1 3 0 632.95 913.15 172.65 o
3 3 0 2607.67 3943.58 941.61 o
5 3 0 790.12 1119.56 265.51 o
7 3 0 153.15 283.29 155.04 o
0 4 0 94.21 238.46 202.74 o
2 4 0 4637.44 5838.90 1182.26 o
4 4 0 164.90 297.35 157.99 o
6 4 0 21.64 89.65 138.57 o
1 5 0 2298.91 3646.62 359.58 o
3 5 0 171.74 134.79 155.95 o
5 5 0 1067.01 1835.52 821.18 o
0 6 0 80516.13 135121.70 4551.64 o
2 6 0 35728.84 27696.56 14164.42 o
4 6 0 22821.65 17442.24 12561.13 o
6 6 0 6430.61 7260.57 1904.18 o
1 7 0 1745.45 2487.70 176.31 o
3 7 0 158.23 192.83 102.43 o
5 7 0 1025.19 1460.43 717.98 o
0 8 0 8675.30 12492.13 708.55 o
2 8 0 1344.98 1728.96 252.55 o
4 8 0 3050.74 1698.91 203.16 o
6 8 0 1309.95 913.82 133.12 o
1 9 0 231.32 437.64 142.94 o
3 9 0 1565.46 1742.51 231.88 o
5 9 0 603.99 605.45 230.56 o
0 10 0 1400.61 1555.10 258.13 o
2 10 0 5627.20 6034.24 1103.92 o
4 10 0 987.23 606.13 141.49 o
1 11 0 851.20 480.86 106.95 o
3 11 0 16.24 42.47 124.13 o
0 12 0 14574.62 13789.61 1789.43 o
2 12 0 4924.27 4862.24 291.86 o
1 13 0 690.12 630.85 132.86 o
-6 0 1 2164.77 2981.54 1624.65 o
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-2 0 1 7860.57 10414.78 2195.33 o
2 0 1 50.22 50.99 144.24 o
4 0 1 12.31 176.45 170.75 o
6 0 1 995.56 1229.64 445.30 o
-7 1 1 282.58 221.90 137.60 o
-5 1 1 167.88 342.65 155.27 o
-3 1 1 1187.59 1466.08 239.63 o
-1 1 1 2166.75 2662.73 532.54 o
1 1 1 5.52 70.58 194.89 o
3 1 1 11.34 19.20 120.78 o
5 1 1 289.22 278.74 121.75 o
7 1 1 217.35 302.02 120.17 o
-6 2 1 677.82 1514.09 829.86 o
-4 2 1 5854.88 6367.09 1462.17 o
-2 2 1 71.15 193.65 161.87 o
0 2 1 1598.79 1715.77 197.84 o
2 2 1 187.99 149.27 157.65 o
4 2 1 1704.32 1638.49 164.28 o
6 2 1 74.04 231.38 117.13 o
-7 3 1 5754.12 7097.62 5929.52 o
-5 3 1 14293.09 13869.61 5459.44 o
-3 3 1 71921.73 62403.91 21538.64 o
-1 3 1 86827.20 106893.77 26648.29 o
1 3 1 101998.79 80186.88 17519.87 o
3 3 1 49383.95 39615.07 3145.46 o
5 3 1 11128.75 12682.14 2258.59 o
-6 4 1 915.68 609.79 157.07 o
-4 4 1 6409.53 8232.86 3989.18 o
-2 4 1 341.51 387.95 113.49 o
0 4 1 2131.59 3731.34 830.74 o
2 4 1 6.60 104.03 128.17 o
4 4 1 1092.44 1359.86 267.63 o
6 4 1 31.76 117.37 110.06 o
-7 5 1 1144.50 1375.88 560.15 o
-5 5 1 453.51 433.87 338.99 o
-3 5 1 6311.98 4944.69 854.49 o
-1 5 1 773.41 876.91 108.34 o
1 5 1 3342.85 4469.54 914.44 o
3 5 1 2321.37 2950.98 635.45 o
5 5 1 180.86 261.50 125.05 o
-6 6 1 1727.00 2015.66 707.33 o
-4 6 1 260.65 342.98 190.52 o
-2 6 1 4184.24 2899.63 791.46 o
0 6 1 8.28 12.68 105.70 o
2 6 1 110.08 194.90 108.69 o
4 6 1 49.87 158.04 138.58 o
6 6 1 957.83 1131.50 177.82 o
-5 7 1 1582.30 2086.49 981.47 o
-3 7 1 238.84 156.87 105.73 o
-1 7 1 6495.45 6515.26 425.37 o
1 7 1 2569.11 3264.73 324.08 o
3 7 1 1277.76 1141.82 274.69 o
5 7 1 1562.03 1840.45 785.60 o
-6 8 1 130.13 179.33 234.52 o
-4 8 1 2190.36 1830.84 173.34 o
-2 8 1 76.55 211.19 97.97 o
0 8 1 178.56 191.93 108.43 o
2 8 1 311.57 589.38 117.54 o
4 8 1 1293.45 1774.75 626.20 o
-5 9 1 3659.50 3701.58 1426.97 o
-3 9 1 21503.72 12455.20 7461.37 o
-1 9 1 18598.68 16730.05 3519.49 o
1 9 1 25443.60 37441.33 2088.34 o
3 9 1 15075.95 10058.44 5885.33 o
5 9 1 3186.44 2705.75 525.35 o
-4 10 1 3340.91 2559.18 502.22 o
-2 10 1 148.64 223.31 105.05 o
0 10 1 932.65 1168.06 108.44 o
2 10 1 0.27 23.91 120.39 o
4 10 1 546.26 537.74 247.57 o
-3 11 1 5430.40 4452.14 614.76 o
-1 11 1 1691.20 1766.71 250.54 o
1 11 1 3754.45 3312.20 740.10 o
3 11 1 2777.77 2985.79 450.41 o
-2 12 1 1426.60 1207.62 139.52 o
0 12 1 62.78 182.21 117.87 o
2 12 1 175.96 211.46 140.41 o
-1 13 1 4095.98 2743.78 337.28 o
1 13 1 2029.05 1729.16 188.98 o
-6 0 2 16021.44 14304.59 8122.00 o
-4 0 2 30784.52 33005.78 7713.73 o
-2 0 2 91007.88 76158.63 3112.53 o
0 0 2 122253.52 71784.27 7857.02 o
2 0 2 48485.28 38597.54 2882.12 o
4 0 2 29929.28 26775.79 2915.53 o
6 0 2 4448.47 3530.18 595.61 o
-7 1 2 3433.28 3388.40 736.23 o
-5 1 2 1712.12 2137.23 462.51 o
-3 1 2 7245.35 8084.71 1398.98 o
-1 1 2 4358.09 3178.50 222.37 o
1 1 2 8.78 -30.73 124.41 o
3 1 2 520.95 369.13 115.23 o
5 1 2 845.47 736.31 125.11 o
-6 2 2 2279.34 3339.48 1446.61 o
-4 2 2 235.07 309.16 107.59 o
-2 2 2 1459.13 1621.02 241.55 o
0 2 2 1941.14 1609.41 109.69 o
2 2 2 94.72 170.86 137.79 o
4 2 2 1191.95 1116.78 185.34 o
6 2 2 2.85 76.53 101.42 o
-7 3 2 168.51 339.82 276.64 o
-5 3 2 4539.27 5184.53 2059.63 o
-3 3 2 2214.08 2702.18 591.42 o
-1 3 2 2156.08 2561.32 396.63 o
1 3 2 2255.92 1680.24 142.77 o
3 3 2 664.93 539.00 114.00 o
5 3 2 42.59 106.40 106.90 o
-6 4 2 366.39 647.13 216.92 o
-4 4 2 789.74 1166.26 299.63 o
-2 4 2 490.39 618.80 119.17 o
0 4 2 450.92 517.89 157.35 o
2 4 2 3354.14 2825.43 338.05 o
4 4 2 5.52 22.10 107.53 o
6 4 2 402.28 373.12 131.41 o
-7 5 2 1853.32 2867.28 1290.14 o
-5 5 2 418.35 438.15 164.31 o
-3 5 2 2580.12 3821.51 488.90 o
-1 5 2 745.19 978.54 146.20 o
1 5 2 611.33 636.58 138.08 o
3 5 2 29.84 90.09 139.71 o
5 5 2 1225.84 1510.84 342.44 o
-6 6 2 9119.12 8795.92 977.80 o
-4 6 2 15263.73 14088.09 5968.72 o
-2 6 2 41118.55 50771.70 7316.12 o
0 6 2 52963.16 78465.82 1897.86 o
2 6 2 23625.20 20622.09 3834.21 o
4 6 2 17650.01 15591.80 2462.23 o
-5 7 2 1555.06 2602.99 1013.07 o
-3 7 2 5470.18 6715.18 831.18 o
-1 7 2 3230.61 4793.84 218.72 o
1 7 2 75.41 84.23 108.53 o
3 7 2 704.25 942.47 267.25 o
5 7 2 401.60 515.47 101.73 o
-6 8 2 3011.32 3413.62 1324.85 o
-4 8 2 1414.15 1475.04 186.86 o
-2 8 2 3775.49 4201.21 529.40 o
0 8 2 4485.13 6299.05 263.31 o
2 8 2 595.82 847.53 122.49 o
4 8 2 2516.48 2327.70 546.10 o
-5 9 2 2340.53 2431.87 1022.29 o
-3 9 2 714.06 667.10 127.94 o
-1 9 2 439.31 668.14 114.75 o
1 9 2 491.37 636.96 108.81 o
3 9 2 852.24 966.35 140.44 o
-4 10 2 1790.65 2214.38 560.27 o
-2 10 2 1779.42 1885.71 115.18 o
0 10 2 1784.48 2047.47 152.07 o
2 10 2 4324.06 4897.30 442.69 o
4 10 2 344.28 314.35 124.57 o
-3 11 2 259.94 372.51 94.21 o
-1 11 2 0.37 -12.78 100.21 o
1 11 2 883.57 986.76 129.23 o
3 11 2 19.74 102.45 116.57 o
-2 12 2 6971.42 6031.69 657.13 o
0 12 2 9673.66 9558.86 1100.58 o
2 12 2 3671.16 4402.31 441.88 o
-1 13 2 1019.32 858.33 92.94 o
-6 0 3 1321.61 1249.61 214.43 o
-4 0 3 3246.52 3581.08 477.70 o
-2 0 3 10040.16 6667.29 1028.02 o
0 0 3 431.84 387.57 166.38 o
2 0 3 2251.35 2118.32 379.51 o
4 0 3 19.67 228.96 149.08 o
6 0 3 22.50 -4.68 151.89 o
-7 1 3 109.95 100.47 136.03 o
-5 1 3 437.32 532.42 107.54 o
-3 1 3 1001.42 835.41 88.03 o
-1 1 3 892.25 655.67 140.82 o
1 1 3 633.63 427.17 96.86 o
3 1 3 453.11 469.63 105.08 o
5 1 3 0.27 21.98 133.85 o
-6 2 3 3190.45 3782.56 1082.49 o
-4 2 3 4883.54 5150.45 623.62 o
-2 2 3 1029.38 906.16 88.83 o
0 2 3 4370.02 3391.30 148.90 o
2 2 3 302.01 344.71 104.48 o
4 2 3 0.93 112.35 100.93 o
6 2 3 69.15 177.40 122.13 o
-7 3 3 3172.34 4210.02 2124.39 o
-5 3 3 15588.93 17686.74 3147.49 o
-3 3 3 44874.78 36709.23 7365.52 o
-1 3 3 43758.79 44076.15 2427.07 o
1 3 3 59129.23 43680.69 3448.99 o
3 3 3 17603.59 17478.43 2023.75 o
5 3 3 7241.31 7955.27 888.05 o
-6 4 3 4528.37 5232.60 1744.41 o
-4 4 3 7416.98 6170.81 783.99 o
-2 4 3 3082.07 3500.63 282.93 o
0 4 3 7659.87 7453.08 239.37 o
2 4 3 25.90 39.64 112.30 o
4 4 3 177.69 196.70 105.56 o
-7 5 3 618.10 688.29 172.03 o
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-3 5 3 4167.81 3607.09 404.90 o
-1 5 3 298.92 432.41 120.59 o
1 5 3 3687.70 3588.79 471.55 o
3 5 3 91.99 138.97 100.93 o
5 5 3 307.98 376.68 109.81 o
-6 6 3 886.31 743.27 163.17 o
-4 6 3 1883.78 2244.94 307.18 o
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0 6 3 56.24 41.32 134.70 o
2 6 3 1022.75 1007.73 137.81 o
4 6 3 98.04 60.55 94.14 o
-5 7 3 63.73 168.81 100.91 o
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-1 7 3 3733.63 4470.68 428.06 o
1 7 3 236.15 340.68 140.31 o
3 7 3 1956.82 1841.80 451.20 o
5 7 3 299.63 318.13 94.99 o
-6 8 3 690.27 385.17 143.84 o
-4 8 3 787.07 994.91 117.84 o
-2 8 3 52.82 41.93 103.16 o
0 8 3 437.27 702.12 114.63 o
2 8 3 1184.17 1476.85 122.01 o
4 8 3 149.04 179.16 90.37 o
-5 9 3 4534.09 8481.57 1922.26 o
-3 9 3 13618.20 16110.96 1503.81 o
-1 9 3 10944.36 11963.44 2728.81 o
1 9 3 19503.97 26779.25 677.07 o
3 9 3 5596.89 4298.80 1335.30 o
-4 10 3 3911.86 3581.04 634.17 o
-2 10 3 1538.81 1272.10 313.38 o
0 10 3 3965.96 4773.01 214.08 o
2 10 3 34.87 161.20 100.97 o
-3 11 3 3231.89 2998.00 219.72 o
-1 11 3 707.50 751.50 109.62 o
1 11 3 3299.82 3422.94 161.35 o
-2 12 3 1270.41 1241.83 109.67 o
0 12 3 101.11 50.62 95.77 o
-6 0 4 9803.88 11077.95 1655.09 o
-4 0 4 14735.97 16812.79 533.92 o
-2 0 4 50073.79 36230.33 2699.43 o
0 0 4 32733.89 28571.12 5048.90 o
2 0 4 22992.87 16682.07 2235.73 o
4 0 4 10073.36 9996.12 490.48 o
-7 1 4 3390.47 3105.51 211.85 o
-5 1 4 2867.09 3513.22 345.00 o
-3 1 4 11628.66 10178.58 620.19 o
-1 1 4 1843.58 1424.32 125.94 o
1 1 4 2155.97 1784.49 228.38 o
3 1 4 339.60 367.25 98.84 o
5 1 4 69.01 7.48 103.43 o
-6 2 4 2190.94 2307.39 140.41 o
-4 2 4 205.32 227.11 98.89 o
-2 2 4 3569.02 2723.00 117.97 o
0 2 4 21.92 -21.59 103.76 o
2 2 4 144.67 114.90 88.37 o
4 2 4 205.64 167.10 95.75 o
-7 3 4 519.16 599.53 210.09 o
-5 3 4 4722.46 6368.26 676.80 o
-3 3 4 1520.42 1453.58 189.55 o
-1 3 4 6955.94 5903.43 364.77 o
1 3 4 879.34 868.04 101.49 o
3 3 4 107.16 227.93 83.27 o
5 3 4 131.42 130.31 91.62 o
-6 4 4 655.36 907.99 189.45 o
-4 4 4 231.97 288.88 95.97 o
-2 4 4 471.47 456.06 88.76 o
0 4 4 895.27 876.72 96.17 o
2 4 4 246.22 265.07 76.08 o
4 4 4 21.10 135.43 77.98 o
-7 5 4 1349.69 1677.65 629.63 o
-5 5 4 524.86 729.24 110.76 o
-3 5 4 3960.99 4517.19 550.84 o
-1 5 4 8.69 134.03 94.28 o
1 5 4 135.44 244.42 96.87 o
3 5 4 12.19 80.49 68.97 o
-6 6 4 5503.28 5441.65 1626.87 o
-4 6 4 7335.06 7320.01 1141.48 o
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0 6 4 17175.46 20659.89 1584.42 o
2 6 4 13405.12 12726.91 667.26 o
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-1 7 4 2288.64 2610.66 374.31 o
1 7 4 2606.83 2497.67 240.82 o
3 7 4 636.16 648.72 103.39 o
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0 8 4 506.99 525.85 104.63 o
2 8 4 685.65 674.65 268.35 o
-5 9 4 2081.14 2177.77 401.01 o
-3 9 4 285.37 370.29 87.62 o
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1 9 4 65.52 86.26 131.93 o
3 9 4 7.94 18.78 88.14 o
-4 10 4 831.22 838.93 99.96 o
-2 10 4 31.58 41.35 86.93 o
0 10 4 1761.14 1936.88 157.44 o
2 10 4 820.55 931.88 133.02 o
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-1 11 4 535.89 491.65 93.38 o
1 11 4 119.41 159.94 110.19 o
-2 12 4 6004.20 4722.16 395.61 o
0 12 4 3148.19 2776.38 497.85 o
-6 0 5 440.58 373.76 157.87 o
-4 0 5 5597.47 5306.15 275.23 o
-2 0 5 3583.37 3000.87 765.73 o
0 0 5 1857.13 1694.46 320.73 o
2 0 5 1964.89 1550.57 157.18 o
4 0 5 3.31 -5.33 204.11 o
-7 1 5 148.56 234.39 117.59 o
-5 1 5 2219.54 2539.88 130.42 o
-3 1 5 146.53 101.98 102.25 o
-1 1 5 116.79 148.19 103.77 o
1 1 5 264.28 251.93 93.28 o
3 1 5 252.10 274.02 106.79 o
-6 2 5 4571.01 5920.38 679.70 o
-4 2 5 1841.73 1727.85 178.15 o
-2 2 5 3337.57 3064.19 265.40 o
0 2 5 1729.53 1385.00 173.02 o
2 2 5 6.65 22.70 92.17 o
4 2 5 179.82 297.87 90.19 o
-7 3 5 1160.10 1185.75 203.71 o
-5 3 5 10632.64 12988.10 1117.64 o
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1 3 5 17855.64 16844.99 1259.34 o
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2 4 5 320.76 352.46 74.63 o
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0 2 6 11.15 12.54 76.35 o
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0 0 7 1959.50 1589.96 610.18 o
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-3 1 7 62.00 63.24 98.57 o
-1 1 7 802.74 839.58 139.49 o
1 1 7 1.59 76.01 104.08 o
-6 2 7 2339.32 2219.38 179.20 o
-4 2 7 863.39 996.70 100.81 o
-2 2 7 2830.86 2847.65 314.80 o
0 2 7 214.41 330.50 95.39 o
2 2 7 155.15 148.36 87.29 o
-5 3 7 3257.85 2985.80 404.78 o
-3 3 7 2112.60 2475.56 163.78 o
-1 3 7 6272.30 6082.65 576.36 o
1 3 7 2539.11 2972.22 448.82 o
-6 4 7 3488.77 3662.88 429.51 o
-4 4 7 2036.94 2016.23 327.46 o
-2 4 7 4877.87 4994.40 574.83 o
0 4 7 971.49 1141.27 95.75 o
2 4 7 603.14 800.89 77.55 o
-5 5 7 1496.06 1089.16 106.62 o
-3 5 7 91.56 65.24 94.91 o
-1 5 7 840.92 814.90 155.83 o
1 5 7 18.11 115.05 95.58 o
-4 6 7 1790.33 1841.26 119.18 o
-2 6 7 315.26 290.83 136.63 o
0 6 7 1118.31 1039.68 109.54 o
-3 7 7 10.97 130.14 95.47 o
-1 7 7 224.05 270.91 102.58 o
-2 8 7 393.27 433.57 88.75 o
-4 0 8 2311.68 3190.68 300.89 o
-2 0 8 1659.33 1714.64 317.12 o
0 0 8 1440.17 590.08 147.48 o
-5 1 8 2993.47 3290.22 265.30 o
-3 1 8 1219.35 1430.16 252.52 o
-1 1 8 1078.04 995.25 364.00 o
1 1 8 649.36 651.44 100.93 o
-4 2 8 1143.42 1311.91 152.41 o
-2 2 8 193.96 180.99 120.29 o
0 2 8 45.41 94.97 99.32 o
-5 3 8 109.05 193.27 127.90 o
-3 3 8 1273.19 1207.44 126.53 o
-1 3 8 736.10 1094.51 158.38 o
-4 4 8 916.25 954.35 126.89 o
-2 4 8 121.06 155.98 118.40 o
0 4 8 17.02 125.52 84.79 o
-3 5 8 192.98 211.34 139.52 o
-1 5 8 173.98 299.01 129.62 o
-2 6 8 1058.51 954.54 160.35 o