data_2239842
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.1538
_cell_length_b                   11.3685
_cell_length_c                   15.8550
_exptl_crystal_F_000             472.00
_reflns_d_resolution_high        0.6995
_cod_data_source_file            jj2191Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' TQ1659C in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            181.90
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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
2 0 0 7574.63 7351.56 181.70 o
4 0 0 1144.68 1168.10 105.88 o
1 1 0 8154.14 7858.40 137.89 o
2 1 0 3709.01 3632.92 75.51 o
3 1 0 948.58 908.56 37.09 o
4 1 0 1548.54 1540.88 63.05 o
5 1 0 85.10 187.40 45.82 o
0 2 0 14358.92 15125.50 399.94 o
1 2 0 12792.68 13229.26 227.60 o
2 2 0 6792.91 6534.15 124.38 o
3 2 0 2462.05 2365.78 62.74 o
4 2 0 14.49 -9.49 23.54 o
5 2 0 2443.36 2530.37 107.50 o
1 3 0 91.73 116.04 11.35 o
2 3 0 9494.01 9317.63 171.09 o
3 3 0 75.17 70.48 17.85 o
4 3 0 6478.91 6541.84 196.34 o
5 3 0 8.21 -34.98 37.58 o
0 4 0 7946.06 7906.42 223.79 o
1 4 0 520.33 545.50 20.73 o
2 4 0 1975.82 1878.44 48.84 o
3 4 0 7846.77 7466.31 150.38 o
4 4 0 0.05 13.45 32.76 o
5 4 0 2214.63 2041.69 101.40 o
1 5 0 9501.53 9748.00 180.41 o
2 5 0 1890.69 1899.82 50.65 o
3 5 0 1418.76 1416.20 49.53 o
4 5 0 1876.82 1721.50 108.57 o
5 5 0 119.44 83.03 45.26 o
0 6 0 14087.66 14432.72 402.36 o
1 6 0 1051.98 1083.11 39.77 o
2 6 0 7299.12 7337.23 134.87 o
3 6 0 40.90 36.74 21.93 o
4 6 0 2.06 -6.87 26.95 o
5 6 0 295.49 307.52 57.50 o
1 7 0 10678.29 11171.70 229.99 o
2 7 0 282.43 308.24 22.61 o
3 7 0 1906.20 1833.87 68.16 o
4 7 0 365.44 349.63 49.72 o
5 7 0 58.83 84.51 63.35 o
0 8 0 9127.95 9010.42 272.42 o
1 8 0 1543.54 1633.84 56.09 o
2 8 0 645.89 749.70 38.13 o
3 8 0 2533.55 2494.71 82.22 o
4 8 0 104.42 148.90 41.53 o
5 8 0 1097.97 1087.71 108.25 o
1 9 0 263.01 297.56 34.25 o
2 9 0 2317.53 2362.10 101.57 o
3 9 0 171.45 237.03 38.49 o
4 9 0 2486.33 2501.20 126.32 o
0 10 0 2045.60 2017.50 135.43 o
1 10 0 705.72 716.82 43.43 o
2 10 0 0.82 33.67 35.23 o
3 10 0 2138.00 2039.54 155.12 o
4 10 0 102.96 56.17 50.06 o
1 11 0 1551.24 1769.70 68.96 o
2 11 0 946.46 1013.81 78.40 o
3 11 0 245.18 302.64 78.22 o
4 11 0 1473.06 1448.93 114.00 o
0 12 0 3602.67 3572.19 152.86 o
1 12 0 315.02 311.29 43.03 o
2 12 0 3168.73 3539.88 143.91 o
3 12 0 309.40 337.21 65.85 o
4 12 0 6.43 19.72 139.39 o
1 13 0 1191.20 1310.53 79.00 o
2 13 0 4.63 -29.54 38.05 o
3 13 0 486.34 517.75 74.74 o
0 14 0 1178.61 1174.59 209.77 o
1 14 0 1.08 4.13 34.93 o
2 14 0 1301.50 1237.00 97.88 o
3 14 0 610.62 632.29 116.99 o
1 15 0 177.00 199.16 55.02 o
2 15 0 383.53 440.84 78.37 o
0 16 0 6.11 -69.59 73.10 o
1 16 0 142.03 124.09 118.32 o
1 0 1 2129.00 2104.83 40.76 o
2 0 1 4822.36 4530.96 89.61 o
3 0 1 6508.65 6095.53 132.76 o
4 0 1 3089.59 3068.43 98.69 o
5 0 1 672.62 668.09 75.14 o
-5 1 1 2152.04 2046.24 97.07 o
-4 1 1 1809.49 1849.54 74.18 o
-3 1 1 5277.32 5098.45 108.01 o
-2 1 1 2780.73 2770.05 55.78 o
-1 1 1 9622.82 9576.46 156.81 o
0 1 1 3474.81 3508.42 63.40 o
1 1 1 10025.20 9789.73 201.47 o
2 1 1 2569.38 2429.05 62.97 o
3 1 1 5265.71 5158.13 108.25 o
4 1 1 1809.58 1867.37 83.29 o
5 1 1 2169.02 2215.65 147.41 o
-5 2 1 473.95 430.65 55.59 o
-4 2 1 1098.44 1126.87 72.23 o
-3 2 1 1612.33 1533.87 52.91 o
-2 2 1 9200.86 9192.81 154.04 o
-1 2 1 28806.81 29085.34 435.45 o
0 2 1 1530.67 1491.24 33.93 o
1 2 1 28764.88 28670.71 584.50 o
2 2 1 8902.43 8665.33 177.88 o
3 2 1 1717.24 1671.98 54.32 o
4 2 1 1138.73 1116.32 51.99 o
5 2 1 481.76 452.51 56.72 o
-5 3 1 67.95 117.58 44.10 o
-4 3 1 153.96 147.92 41.79 o
-3 3 1 444.26 412.73 30.06 o
-2 3 1 3314.12 3121.87 75.45 o
-1 3 1 5515.47 5406.83 95.74 o
0 3 1 19718.52 20428.87 384.68 o
1 3 1 5565.16 5482.69 103.72 o
2 3 1 3133.23 2976.70 82.80 o
3 3 1 412.58 439.77 30.25 o
4 3 1 153.81 156.97 29.05 o
5 3 1 64.20 -38.36 38.52 o
-5 4 1 395.36 390.74 56.17 o
-4 4 1 728.63 829.62 67.09 o
-3 4 1 1798.41 1711.59 61.28 o
-2 4 1 1993.86 1910.81 50.18 o
-1 4 1 12738.90 13048.62 256.97 o
0 4 1 18762.29 19323.40 367.41 o
1 4 1 12656.92 13434.39 239.65 o
2 4 1 1977.29 1944.97 56.24 o
3 4 1 1836.12 1750.70 54.68 o
4 4 1 793.34 757.42 52.43 o
5 4 1 387.15 370.22 55.50 o
-5 5 1 815.66 664.25 67.52 o
-4 5 1 822.92 729.98 67.42 o
-3 5 1 3062.31 2891.94 84.30 o
-2 5 1 3096.96 2957.69 69.82 o
-1 5 1 3196.87 3286.00 71.46 o
0 5 1 7161.58 7370.35 151.79 o
1 5 1 3072.29 3225.58 70.52 o
2 5 1 3129.12 3090.02 78.50 o
3 5 1 2982.78 2896.61 75.32 o
4 5 1 754.89 743.50 53.47 o
5 5 1 822.70 820.88 74.21 o
-5 6 1 1036.64 806.21 73.49 o
-4 6 1 3373.46 3347.68 158.62 o
-3 6 1 1477.92 1445.33 58.76 o
-2 6 1 3964.28 3957.24 83.03 o
-1 6 1 1236.45 1301.73 39.59 o
0 6 1 57.07 32.20 12.05 o
1 6 1 1267.72 1274.65 43.27 o
2 6 1 4138.05 4141.68 98.60 o
3 6 1 1486.24 1435.97 59.55 o
4 6 1 3282.81 3095.87 93.20 o
5 6 1 1056.93 982.20 79.22 o
-5 7 1 1012.78 992.40 83.38 o
-4 7 1 927.59 960.38 68.33 o
-3 7 1 2823.22 2675.73 83.77 o
-2 7 1 1781.66 1775.78 49.24 o
-1 7 1 1480.22 1709.00 54.08 o
0 7 1 1393.78 1394.78 46.48 o
1 7 1 1474.80 1596.19 52.70 o
2 7 1 1777.93 1783.91 53.81 o
3 7 1 2856.36 2776.67 85.26 o
4 7 1 874.95 818.83 54.17 o
5 7 1 1003.25 1004.39 81.57 o
-5 8 1 194.04 130.29 76.85 o
-4 8 1 1050.40 1086.90 99.86 o
-3 8 1 1933.63 1840.45 96.72 o
-2 8 1 2347.08 2456.10 67.75 o
-1 8 1 3075.07 3176.52 87.83 o
0 8 1 1055.66 1043.85 50.50 o
1 8 1 3253.52 3460.55 88.74 o
2 8 1 2226.95 2297.33 74.00 o
3 8 1 1884.93 1891.43 66.19 o
4 8 1 1061.63 1036.75 63.65 o
5 8 1 184.61 180.25 62.56 o
-4 9 1 47.95 83.98 39.29 o
-3 9 1 474.95 527.80 49.63 o
-2 9 1 2789.90 2848.95 96.27 o
-1 9 1 2045.69 2056.44 68.65 o
0 9 1 4974.38 5039.95 122.70 o
1 9 1 2056.84 2112.17 68.33 o
2 9 1 2796.97 2796.01 100.09 o
3 9 1 508.05 431.66 58.94 o
4 9 1 48.13 37.90 42.69 o
-4 10 1 215.34 220.46 59.11 o
-3 10 1 1056.62 1137.22 84.77 o
-2 10 1 1488.97 1522.62 85.44 o
-1 10 1 4517.64 4672.01 119.46 o
0 10 1 1484.04 1492.71 58.88 o
1 10 1 4265.60 4344.79 117.07 o
2 10 1 1452.43 1466.63 84.72 o
3 10 1 1093.22 1175.60 87.76 o
4 10 1 203.28 46.14 47.47 o
-4 11 1 267.23 239.84 64.36 o
-3 11 1 836.79 943.07 83.61 o
-2 11 1 1169.40 1213.50 84.94 o
-1 11 1 1067.26 1019.46 55.05 o
0 11 1 684.59 736.94 46.62 o
1 11 1 1105.43 1171.09 65.45 o
2 11 1 1178.33 1320.35 84.82 o
3 11 1 828.87 976.79 104.33 o
4 11 1 260.61 222.24 63.49 o
-3 12 1 365.98 374.09 63.00 o
-2 12 1 626.64 774.99 74.35 o
-1 12 1 641.54 632.60 55.97 o
0 12 1 662.60 663.79 51.09 o
1 12 1 644.06 659.95 58.03 o
2 12 1 521.61 633.69 69.79 o
3 12 1 356.60 395.21 64.41 o
-3 13 1 1402.37 1375.97 108.88 o
-2 13 1 496.95 660.53 95.45 o
-1 13 1 132.73 152.84 39.08 o
0 13 1 104.62 105.22 30.57 o
1 13 1 143.29 111.89 38.63 o
2 13 1 471.02 516.68 66.38 o
3 13 1 1454.59 1496.46 121.95 o
-3 14 1 323.29 312.35 106.00 o
-2 14 1 150.86 101.62 52.17 o
-1 14 1 846.17 820.21 88.82 o
0 14 1 996.30 1162.64 78.58 o
1 14 1 832.11 974.55 76.03 o
2 14 1 141.65 170.64 65.07 o
3 14 1 363.14 274.38 102.52 o
-2 15 1 319.60 323.95 69.21 o
-1 15 1 329.33 321.01 65.20 o
0 15 1 435.25 448.74 68.12 o
1 15 1 317.28 408.82 58.70 o
2 15 1 310.54 234.53 88.48 o
0 16 1 325.12 481.33 139.56 o
1 16 1 884.61 1089.66 189.37 o
0 0 2 3859.88 3513.71 196.24 o
1 0 2 33088.49 32478.72 519.08 o
2 0 2 5227.50 5045.66 93.22 o
3 0 2 3420.03 3381.67 86.82 o
4 0 2 70.62 66.36 25.64 o
5 0 2 115.50 131.52 40.96 o
-5 1 2 654.12 654.67 62.93 o
-4 1 2 379.62 405.85 40.89 o
-3 1 2 2126.40 2044.17 56.50 o
-2 1 2 8233.64 8039.22 145.63 o
-1 1 2 2281.33 2417.30 46.06 o
0 1 2 7615.12 7579.96 135.11 o
1 1 2 2126.14 2110.53 51.31 o
2 1 2 8050.16 7641.96 145.51 o
3 1 2 2154.44 2109.21 57.76 o
4 1 2 349.68 340.89 35.93 o
5 1 2 599.01 673.32 134.36 o
-5 2 2 133.82 117.76 42.82 o
-4 2 2 4406.89 4027.27 137.80 o
-3 2 2 1857.21 1837.85 53.63 o
-2 2 2 5053.03 4955.11 111.99 o
-1 2 2 11613.14 12031.35 189.59 o
0 2 2 6323.53 6434.22 116.39 o
1 2 2 12010.94 12038.31 227.90 o
2 2 2 5488.11 5365.26 103.20 o
3 2 2 1910.46 1903.32 55.27 o
4 2 2 4320.83 4164.90 102.23 o
5 2 2 131.17 157.19 53.28 o
-5 3 2 2560.37 2559.32 144.00 o
-4 3 2 628.20 676.45 61.16 o
-3 3 2 8273.06 8050.88 173.65 o
-2 3 2 2419.27 2482.34 58.20 o
-1 3 2 1979.87 2037.14 39.90 o
0 3 2 16.03 1.40 8.73 o
1 3 2 1737.17 1795.69 47.63 o
2 3 2 2333.15 2314.47 70.08 o
3 3 2 8162.50 7886.19 157.51 o
4 3 2 608.90 616.94 42.46 o
5 3 2 2507.47 2131.07 105.78 o
-5 4 2 779.24 790.92 80.95 o
-4 4 2 3604.07 3658.38 181.57 o
-3 4 2 404.47 351.69 37.00 o
-2 4 2 5245.90 5171.39 115.70 o
-1 4 2 5383.08 5410.91 118.89 o
0 4 2 2654.30 2688.05 57.74 o
1 4 2 5691.49 5862.61 111.57 o
2 4 2 5464.23 5423.47 130.72 o
3 4 2 325.67 322.33 28.50 o
4 4 2 3611.96 3514.64 104.59 o
5 4 2 769.05 763.17 70.07 o
-5 5 2 759.65 689.55 79.12 o
-4 5 2 161.04 113.62 41.47 o
-3 5 2 2784.71 2708.23 105.85 o
-2 5 2 5255.14 5289.22 118.73 o
-1 5 2 1905.07 1926.63 49.35 o
0 5 2 7525.91 7497.34 141.17 o
1 5 2 1842.79 1883.40 53.48 o
2 5 2 5251.42 5104.87 117.69 o
3 5 2 2671.86 2549.51 65.89 o
4 5 2 157.29 162.29 34.79 o
5 5 2 790.05 776.34 72.79 o
-5 6 2 85.87 115.64 54.11 o
-4 6 2 53.97 42.26 38.52 o
-3 6 2 1649.46 1697.51 71.60 o
-2 6 2 488.51 493.15 28.16 o
-1 6 2 14259.24 14757.37 289.04 o
0 6 2 3987.10 4184.75 96.81 o
1 6 2 14015.17 14203.45 288.74 o
2 6 2 483.99 484.10 29.75 o
3 6 2 1691.87 1650.23 57.64 o
4 6 2 62.01 53.69 28.11 o
5 6 2 78.52 109.79 47.67 o
-5 7 2 222.45 420.31 71.03 o
-4 7 2 51.79 91.19 37.59 o
-3 7 2 760.09 745.75 52.74 o
-2 7 2 4046.36 3952.15 86.99 o
-1 7 2 1095.76 1106.87 47.52 o
0 7 2 8896.77 8751.38 184.40 o
1 7 2 1039.77 1100.96 41.62 o
2 7 2 4018.37 3922.75 98.57 o
3 7 2 748.87 701.36 46.41 o
4 7 2 59.77 60.14 29.35 o
5 7 2 212.03 242.40 75.99 o
-5 8 2 97.38 143.15 61.15 o
-4 8 2 1459.44 1488.83 84.55 o
-3 8 2 1154.25 1150.99 96.28 o
-2 8 2 3234.00 3176.63 81.49 o
-1 8 2 3751.07 3851.60 100.13 o
0 8 2 42.34 51.98 16.62 o
1 8 2 3905.95 3950.62 99.26 o
2 8 2 3078.26 3009.50 88.56 o
3 8 2 1067.26 1028.78 58.10 o
4 8 2 1533.33 1526.26 75.35 o
5 8 2 93.63 125.73 60.13 o
-4 9 2 410.51 332.50 58.18 o
-3 9 2 2786.08 2816.83 103.38 o
-2 9 2 462.25 486.42 38.92 o
-1 9 2 772.80 833.35 48.84 o
0 9 2 1019.82 1109.07 47.79 o
1 9 2 849.06 901.18 44.11 o
2 9 2 466.71 524.56 45.55 o
3 9 2 2784.31 2791.22 104.88 o
4 9 2 427.13 385.23 56.89 o
-4 10 2 1573.70 1783.08 113.84 o
-3 10 2 599.69 771.57 92.75 o
-2 10 2 2331.23 2312.40 104.96 o
-1 10 2 766.43 842.58 47.69 o
0 10 2 661.30 630.88 41.14 o
1 10 2 685.65 711.27 52.03 o
2 10 2 2405.43 2417.63 106.35 o
3 10 2 574.36 562.26 66.21 o
4 10 2 1474.03 1532.59 123.12 o
-4 11 2 257.95 219.22 64.38 o
-3 11 2 905.49 843.13 81.09 o
-2 11 2 830.16 975.03 76.97 o
-1 11 2 868.62 881.49 51.28 o
0 11 2 1330.29 1359.97 60.36 o
1 11 2 860.19 818.77 57.71 o
2 11 2 895.36 925.98 75.25 o
3 11 2 933.74 976.89 102.91 o
4 11 2 276.03 212.92 63.24 o
-3 12 2 438.79 500.01 71.37 o
-2 12 2 345.21 356.60 58.16 o
-1 12 2 3503.03 3668.50 110.92 o
0 12 2 593.87 655.89 48.41 o
1 12 2 3540.15 3538.32 124.45 o
2 12 2 351.66 359.83 55.40 o
3 12 2 377.06 409.99 66.51 o
-3 13 2 82.00 27.33 46.35 o
-2 13 2 787.24 820.65 80.55 o
-1 13 2 145.96 175.37 48.79 o
0 13 2 2552.36 2642.39 107.12 o
1 13 2 135.29 155.45 39.34 o
2 13 2 802.31 912.17 108.70 o
3 13 2 81.79 42.02 52.51 o
-2 14 2 578.72 694.06 83.98 o
-1 14 2 1249.06 1242.47 82.49 o
0 14 2 256.57 271.99 47.56 o
1 14 2 1210.49 1175.27 83.16 o
2 14 2 568.79 589.86 74.73 o
-2 15 2 164.89 203.68 66.75 o
-1 15 2 166.54 199.57 67.18 o
0 15 2 259.79 253.54 61.19 o
1 15 2 174.30 200.38 50.95 o
2 15 2 155.44 212.98 61.11 o
0 16 2 116.79 89.77 53.86 o
1 0 3 7579.06 7531.97 127.68 o
2 0 3 794.04 779.60 27.06 o
3 0 3 5931.55 5876.18 120.58 o
4 0 3 806.25 801.07 49.67 o
5 0 3 4217.68 4156.28 138.71 o
-5 1 3 100.30 133.28 58.74 o
-4 1 3 4795.86 4698.27 136.26 o
-3 1 3 859.23 806.23 39.23 o
-2 1 3 5453.70 5302.82 97.54 o
-1 1 3 4809.03 4823.92 85.57 o
0 1 3 2127.21 2139.22 48.06 o
1 1 3 4898.12 4766.63 91.76 o
2 1 3 5420.14 5249.22 104.08 o
3 1 3 884.39 849.78 33.92 o
4 1 3 4830.72 4873.94 122.20 o
5 1 3 91.99 84.60 43.20 o
-5 2 3 574.55 519.81 66.36 o
-4 2 3 410.73 466.75 48.65 o
-3 2 3 4390.02 4313.11 94.59 o
-2 2 3 5238.63 5290.67 99.59 o
-1 2 3 536.14 563.62 18.75 o
0 2 3 28687.70 28624.07 493.34 o
1 2 3 408.16 393.02 25.19 o
2 2 3 5280.03 5286.04 114.97 o
3 2 3 4346.37 4240.69 95.94 o
4 2 3 419.94 418.60 49.00 o
5 2 3 567.84 516.61 59.46 o
-5 3 3 218.67 238.71 55.89 o
-4 3 3 89.15 57.01 36.63 o
-3 3 3 2981.46 3041.12 82.71 o
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-1 3 3 15251.15 14917.16 250.06 o
0 3 3 2340.18 2303.27 50.22 o
1 3 3 15414.48 14679.28 280.91 o
2 3 3 484.25 489.18 29.50 o
3 3 3 2858.13 2780.25 73.56 o
4 3 3 100.89 101.36 27.56 o
5 3 3 225.33 255.54 56.66 o
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0 4 3 11528.54 11544.47 208.25 o
1 4 3 1385.88 1388.87 41.98 o
2 4 3 15257.30 15019.84 297.65 o
3 4 3 2010.12 2038.70 60.20 o
4 4 3 224.37 179.62 29.80 o
5 4 3 560.95 579.61 56.54 o
-5 5 3 75.44 39.07 50.04 o
-4 5 3 3712.15 3720.46 145.26 o
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-1 5 3 4369.32 4437.60 93.69 o
0 5 3 12.88 7.71 11.13 o
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2 5 3 2748.60 2646.39 73.30 o
3 5 3 532.12 499.12 32.05 o
4 5 3 3588.97 3467.30 105.19 o
5 5 3 72.59 25.46 40.56 o
-5 6 3 1771.27 1686.47 171.17 o
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0 6 3 3044.64 3079.26 69.73 o
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-1 7 3 722.89 788.57 34.11 o
0 7 3 319.67 378.73 24.02 o
1 7 3 686.81 699.77 35.67 o
2 7 3 4549.83 4510.48 120.89 o
3 7 3 342.73 371.72 33.60 o
4 7 3 3020.08 2985.00 92.94 o
5 7 3 146.19 129.68 48.89 o
-5 8 3 785.62 801.10 107.67 o
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0 8 3 9141.54 9074.24 194.26 o
1 8 3 2666.14 2795.73 77.54 o
2 8 3 2560.31 2603.27 87.59 o
3 8 3 596.37 601.96 42.02 o
4 8 3 340.64 340.68 44.81 o
5 8 3 782.71 622.41 95.10 o
-4 9 3 78.03 35.31 43.10 o
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-2 9 3 272.89 250.06 30.27 o
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