data_2019692
_cell_angle_alpha                89.785
_cell_angle_beta                 89.660
_cell_angle_gamma                86.666
_cell_length_a                   4.8046
_cell_length_b                   13.0720
_cell_length_c                   15.3570
_exptl_crystal_F_000             554.00
_reflns_d_resolution_high        0.8411
_cod_data_source_file            dt3026Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' I in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            200.71
_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'
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 0 0 5684.55 6433.76 60.99 o
2 0 0 3254.49 3369.87 36.08 o
3 0 0 291.28 338.53 10.49 o
4 0 0 57.24 57.38 7.68 o
5 0 0 115.78 126.57 22.63 o
-5 1 0 526.17 503.26 21.53 o
-4 1 0 1.76 11.98 7.60 o
-3 1 0 12.01 21.40 5.47 o
-2 1 0 36.40 36.22 4.20 o
-1 1 0 1902.62 2011.22 16.18 o
1 1 0 4814.93 4831.90 36.36 o
2 1 0 69.79 74.06 4.67 o
3 1 0 1014.70 938.58 14.68 o
4 1 0 26.10 30.56 6.86 o
5 1 0 400.71 354.90 26.23 o
-5 2 0 93.25 78.27 13.01 o
-4 2 0 220.94 242.34 12.49 o
-3 2 0 219.99 234.28 9.13 o
-2 2 0 1254.26 1272.51 14.72 o
-1 2 0 862.71 860.16 9.72 o
0 2 0 14203.72 14609.51 92.28 o
1 2 0 5430.49 5756.47 38.91 o
2 2 0 934.16 902.83 11.90 o
3 2 0 0.60 3.58 4.67 o
4 2 0 692.89 651.86 14.86 o
5 2 0 78.73 96.50 39.34 o
-5 3 0 437.36 454.64 17.81 o
-4 3 0 0.67 0.00 7.47 o
-3 3 0 522.39 524.30 14.65 o
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0 3 0 0.11 0.00 2.59 o
1 3 0 1000.96 879.09 19.88 o
2 3 0 0.12 0.00 3.37 o
3 3 0 218.74 215.07 9.02 o
4 3 0 114.74 113.92 8.27 o
5 3 0 271.41 288.38 20.06 o
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0 4 0 2965.53 2885.57 22.70 o
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2 4 0 2002.88 2033.82 19.49 o
3 4 0 150.17 145.65 7.75 o
4 4 0 927.55 950.23 18.48 o
5 4 0 111.60 116.80 15.53 o
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-4 5 0 2.72 0.17 7.40 o
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0 5 0 45.04 44.71 4.27 o
1 5 0 17.55 10.34 3.36 o
2 5 0 0.10 5.87 4.95 o
3 5 0 1099.42 1144.49 27.98 o
4 5 0 272.25 262.78 13.33 o
5 5 0 744.81 699.12 26.80 o
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-3 6 0 9.96 8.03 8.37 o
-2 6 0 388.83 354.01 13.09 o
-1 6 0 57.08 53.50 5.54 o
0 6 0 4889.51 5148.18 38.68 o
1 6 0 1.99 7.26 3.72 o
2 6 0 236.28 242.03 8.06 o
3 6 0 19.51 13.15 7.56 o
4 6 0 320.77 356.32 20.48 o
5 6 0 125.52 138.01 17.57 o
-4 7 0 4.82 0.00 10.02 o
-3 7 0 43.92 38.74 9.24 o
-2 7 0 149.77 154.07 10.23 o
-1 7 0 1810.82 1857.27 23.70 o
0 7 0 6.30 7.73 4.42 o
1 7 0 508.81 493.21 13.59 o
2 7 0 201.95 240.98 13.39 o
3 7 0 276.13 301.05 14.27 o
4 7 0 58.87 50.46 13.10 o
5 7 0 84.74 79.98 17.98 o
-4 8 0 406.58 410.57 21.84 o
-3 8 0 40.77 36.34 9.55 o
-2 8 0 3916.75 3932.26 42.61 o
-1 8 0 257.54 246.95 10.19 o
0 8 0 2496.02 2500.03 24.61 o
1 8 0 550.22 590.70 15.76 o
2 8 0 748.97 749.74 21.18 o
3 8 0 14.76 1.46 8.13 o
4 8 0 350.48 371.62 22.10 o
5 8 0 32.07 34.14 14.51 o
-4 9 0 0.62 7.05 20.73 o
-3 9 0 268.25 294.68 14.63 o
-2 9 0 535.08 512.10 17.39 o
-1 9 0 2640.59 2490.11 36.36 o
0 9 0 0.01 0.00 6.94 o
1 9 0 1023.59 1001.11 32.17 o
2 9 0 3.81 12.24 8.48 o
3 9 0 438.75 489.62 25.78 o
4 9 0 90.79 99.44 15.95 o
-4 10 0 225.15 209.64 18.25 o
-3 10 0 60.31 84.59 20.34 o
-2 10 0 2323.91 2359.18 33.05 o
-1 10 0 635.76 600.96 17.38 o
0 10 0 360.22 405.79 18.52 o
1 10 0 3.52 0.00 8.82 o
2 10 0 865.20 870.61 21.41 o
3 10 0 88.48 116.26 18.19 o
4 10 0 471.94 417.54 32.36 o
-3 11 0 794.95 803.66 27.64 o
-2 11 0 30.33 25.17 9.16 o
-1 11 0 1903.60 1873.72 28.29 o
0 11 0 52.53 52.09 10.50 o
1 11 0 4.30 0.00 9.07 o
2 11 0 13.13 17.49 9.47 o
3 11 0 375.44 355.02 27.28 o
4 11 0 60.12 55.00 34.05 o
-3 12 0 78.89 87.80 14.32 o
-2 12 0 1018.40 941.77 22.70 o
-1 12 0 102.86 101.24 14.06 o
0 12 0 312.55 327.54 18.24 o
1 12 0 0.00 0.00 8.80 o
2 12 0 156.99 155.04 13.25 o
3 12 0 44.70 53.52 14.84 o
-2 13 0 17.41 31.87 11.23 o
-1 13 0 790.66 759.09 40.19 o
0 13 0 3.61 8.38 11.35 o
1 13 0 505.04 490.57 18.58 o
2 13 0 4.81 0.00 9.66 o
3 13 0 166.30 199.49 20.53 o
-2 14 0 468.90 520.49 24.80 o
-1 14 0 2.28 26.81 19.25 o
0 14 0 249.98 246.87 18.54 o
1 14 0 0.29 12.58 17.98 o
2 14 0 347.04 341.14 33.84 o
-1 15 0 162.19 180.50 19.88 o
0 15 0 0.01 0.00 12.11 o
1 15 0 290.51 324.65 21.37 o
-1 -15 1 259.40 284.60 19.71 o
0 -15 1 0.05 12.74 12.41 o
1 -15 1 198.15 216.66 19.44 o
-2 -14 1 627.35 593.94 30.82 o
-1 -14 1 84.22 76.27 14.02 o
0 -14 1 241.29 258.15 18.54 o
1 -14 1 9.02 15.24 12.85 o
2 -14 1 299.11 304.18 37.01 o
-3 -13 1 166.26 196.60 20.78 o
-2 -13 1 28.83 25.72 10.97 o
-1 -13 1 562.90 528.48 19.28 o
0 -13 1 0.55 12.86 11.79 o
1 -13 1 687.85 657.88 25.12 o
2 -13 1 15.87 60.92 14.36 o
-3 -12 1 27.70 34.61 14.94 o
-2 -12 1 169.18 147.73 12.88 o
-1 -12 1 9.33 20.57 11.00 o
0 -12 1 136.26 133.57 14.49 o
1 -12 1 2.32 13.54 11.37 o
2 -12 1 1093.76 1056.89 24.03 o
3 -12 1 30.63 28.81 10.46 o
-4 -11 1 99.50 134.11 18.67 o
-3 -11 1 417.26 389.62 22.44 o
-2 -11 1 4.15 0.00 8.77 o
-1 -11 1 4.51 5.57 8.93 o
0 -11 1 37.00 37.42 11.79 o
1 -11 1 583.83 664.21 25.70 o
2 -11 1 48.07 32.44 9.27 o
3 -11 1 725.39 684.39 21.38 o
-4 -10 1 555.31 548.08 25.77 o
-3 -10 1 169.88 156.90 12.64 o
-2 -10 1 1352.89 1443.26 26.29 o
-1 -10 1 14.82 15.98 8.90 o
0 -10 1 303.93 306.74 14.55 o
1 -10 1 1.19 0.00 7.37 o
2 -10 1 95.32 88.32 10.67 o
3 -10 1 113.65 117.95 16.04 o
4 -10 1 170.20 151.84 16.85 o
-4 -9 1 168.31 157.26 17.95 o
-3 -9 1 680.85 694.58 25.42 o
-2 -9 1 27.79 27.83 9.27 o
-1 -9 1 1053.26 1075.17 21.48 o
0 -9 1 72.14 73.67 6.83 o
1 -9 1 1638.91 1595.12 30.00 o
2 -9 1 13.78 22.68 8.95 o
3 -9 1 1369.05 1313.56 25.76 o
4 -9 1 9.78 0.00 14.38 o
-5 -8 1 5.10 10.70 13.72 o
-4 -8 1 576.57 544.15 24.33 o
-3 -8 1 12.50 25.36 8.87 o
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-1 -8 1 20.05 25.33 7.83 o
0 -8 1 1353.95 1348.49 17.12 o
1 -8 1 67.28 70.89 7.97 o
2 -8 1 790.40 749.58 18.93 o
3 -8 1 514.48 560.88 17.79 o
4 -8 1 511.39 525.10 35.96 o
-5 -7 1 70.16 104.38 16.26 o
-4 -7 1 62.05 99.68 26.86 o
-3 -7 1 288.18 290.98 14.51 o
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-1 -7 1 241.51 203.44 13.65 o
0 -7 1 4.77 9.12 4.43 o
1 -7 1 1088.24 1027.07 17.77 o
2 -7 1 121.82 117.30 9.61 o
3 -7 1 365.04 399.99 15.52 o
4 -7 1 32.27 43.77 11.92 o
-5 -6 1 90.24 89.03 32.78 o
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-3 -6 1 20.28 43.63 8.03 o
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0 -6 1 6831.13 6898.55 49.20 o
1 -6 1 3.29 0.00 4.42 o
2 -6 1 1239.22 1242.62 20.82 o
3 -6 1 248.47 233.03 12.73 o
4 -6 1 38.80 57.48 11.95 o
5 -6 1 9.32 16.17 11.51 o
-5 -5 1 606.34 587.74 35.32 o
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-3 -5 1 1258.80 1191.37 21.24 o
-2 -5 1 5.52 1.38 3.60 o
-1 -5 1 5.70 4.21 4.90 o
0 -5 1 154.29 153.90 6.14 o
1 -5 1 10483.97 10605.66 134.45 o
2 -5 1 180.78 190.27 9.43 o
3 -5 1 1720.81 1631.17 25.62 o
4 -5 1 5.75 7.78 8.43 o
5 -5 1 34.14 26.86 11.72 o
-5 -4 1 97.35 111.07 20.40 o
-4 -4 1 1066.81 1071.52 21.98 o
-3 -4 1 192.21 196.03 8.73 o
-2 -4 1 236.44 208.22 7.09 o
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0 -4 1 14749.06 14893.57 86.60 o
1 -4 1 2811.82 2796.44 27.23 o
2 -4 1 6801.31 6913.12 96.64 o
3 -4 1 45.99 47.23 8.07 o
4 -4 1 486.80 494.09 17.05 o
5 -4 1 2.13 14.06 10.91 o
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-3 -3 1 434.04 406.92 10.79 o
-2 -3 1 450.82 446.08 8.91 o
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0 -3 1 70.12 75.32 3.52 o
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2 -3 1 32.69 45.21 5.43 o
3 -3 1 1992.25 2015.09 32.13 o
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1 -2 1 779.56 784.76 14.19 o
2 -2 1 1779.97 1676.87 16.98 o
3 -2 1 83.04 96.41 6.75 o
4 -2 1 554.77 546.82 16.71 o
5 -2 1 62.71 77.17 10.98 o
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-3 -1 1 1017.41 1128.59 16.08 o
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0 -1 1 19.96 15.74 2.97 o
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3 -1 1 445.42 431.07 11.17 o
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5 -1 1 454.49 466.53 22.11 o
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-4 0 1 30.61 42.79 6.59 o
-3 0 1 118.15 126.31 7.07 o
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1 0 1 4401.38 4905.24 56.97 o
2 0 1 342.03 331.11 8.12 o
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-3 1 1 234.91 189.51 8.17 o
-2 1 1 331.00 327.95 9.60 o
-1 1 1 921.77 911.69 9.83 o
0 1 1 226.12 140.44 4.23 o
1 1 1 8959.81 9454.58 69.18 o
2 1 1 249.89 260.87 7.64 o
3 1 1 829.14 807.70 13.60 o
4 1 1 7.50 2.74 6.41 o
5 1 1 248.38 277.00 18.22 o
-5 2 1 163.03 163.95 17.13 o
-4 2 1 771.37 833.87 19.46 o
-3 2 1 222.09 254.82 9.72 o
-2 2 1 1650.61 1596.19 16.75 o
-1 2 1 434.69 385.30 8.86 o
0 2 1 3927.63 4038.18 27.30 o
1 2 1 187.55 196.74 5.51 o
2 2 1 2215.15 2298.92 20.76 o
3 2 1 102.31 98.26 6.46 o
4 2 1 593.70 627.87 14.76 o
5 2 1 0.65 7.79 9.96 o
-5 3 1 403.45 434.21 21.38 o
-4 3 1 5.72 0.00 6.39 o
-3 3 1 281.55 289.25 10.39 o
-2 3 1 3.18 0.36 3.89 o
-1 3 1 4698.69 4795.94 34.65 o
0 3 1 288.59 284.35 6.62 o
1 3 1 158.13 133.19 8.29 o
2 3 1 17.98 16.26 3.81 o
3 3 1 432.06 447.93 11.28 o
4 3 1 87.56 97.85 8.15 o
5 3 1 151.93 172.05 17.87 o
-5 4 1 199.38 218.83 17.35 o
-4 4 1 893.74 895.99 26.86 o
-3 4 1 143.82 122.92 9.57 o
-2 4 1 3485.64 3595.09 30.15 o
-1 4 1 1295.34 1380.49 17.60 o
0 4 1 1935.60 1923.65 17.13 o
1 4 1 0.55 0.00 3.33 o
2 4 1 2892.03 3013.09 25.81 o
3 4 1 175.44 199.96 9.34 o
4 4 1 477.86 531.98 28.76 o
5 4 1 61.25 73.00 14.81 o
-5 5 1 121.88 108.82 14.80 o
-4 5 1 1.17 0.00 12.48 o
-3 5 1 1031.20 1053.71 21.08 o
-2 5 1 11.97 15.96 4.89 o
-1 5 1 4727.47 4919.40 42.78 o
0 5 1 4.96 12.31 3.94 o
1 5 1 472.13 469.96 11.19 o
2 5 1 145.78 154.63 6.81 o
3 5 1 546.19 599.62 12.87 o
4 5 1 40.84 21.53 21.36 o
5 5 1 508.21 541.06 66.62 o
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0 6 1 13630.19 13876.08 91.99 o
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3 6 1 1.44 6.26 7.37 o
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5 6 1 32.17 38.78 14.21 o
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-3 7 1 116.92 104.64 10.37 o
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3 7 1 119.61 101.02 9.74 o
4 7 1 71.56 49.88 13.52 o
5 7 1 84.02 96.69 16.85 o
-4 8 1 434.19 457.98 22.43 o
-3 8 1 18.04 16.28 8.67 o
-2 8 1 775.17 803.34 19.23 o
-1 8 1 253.88 279.81 10.87 o
0 8 1 690.81 685.38 13.15 o
1 8 1 325.78 340.49 13.08 o
2 8 1 1891.26 1971.50 29.18 o
3 8 1 32.01 40.45 12.80 o
4 8 1 144.93 177.66 18.13 o
5 8 1 16.30 20.58 14.52 o
-4 9 1 2.21 0.00 11.06 o
-3 9 1 247.40 226.23 23.69 o
-2 9 1 227.22 228.74 12.72 o
-1 9 1 1658.72 1695.20 25.07 o
0 9 1 370.11 367.36 11.95 o
1 9 1 1026.86 989.49 26.56 o
2 9 1 19.73 11.96 8.69 o
3 9 1 289.53 307.89 20.06 o
4 9 1 25.19 18.61 13.32 o
-4 10 1 317.04 360.35 28.55 o
-3 10 1 80.29 107.45 24.53 o
-2 10 1 918.90 1030.32 22.06 o
-1 10 1 10.26 2.20 8.07 o
0 10 1 551.78 515.16 13.80 o
1 10 1 9.49 17.99 9.32 o
2 10 1 1424.40 1440.07 25.95 o
3 10 1 3.49 18.67 12.49 o
4 10 1 312.78 332.01 25.80 o
-3 11 1 477.42 465.13 23.33 o
-2 11 1 19.07 10.60 8.53 o
-1 11 1 422.32 456.41 16.45 o
0 11 1 1.25 0.00 9.38 o
1 11 1 13.29 12.79 10.09 o
2 11 1 0.04 0.00 8.75 o
3 11 1 283.38 310.48 22.16 o
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-1 12 1 191.37 191.58 19.55 o
0 12 1 968.15 966.12 26.77 o
1 12 1 1.72 7.84 9.47 o
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-2 13 1 51.19 57.17 11.78 o
-1 13 1 825.35 821.92 27.04 o
0 13 1 1.86 0.00 10.32 o
1 13 1 636.05 624.78 20.71 o
2 13 1 21.41 21.26 13.77 o
3 13 1 117.74 98.02 17.68 o
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0 14 1 364.55 381.74 32.99 o
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1 -13 2 547.33 515.67 34.90 o
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2 -12 2 602.27 531.85 21.77 o
3 -12 2 24.94 51.08 10.93 o
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1 -11 2 271.90 279.52 35.32 o
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1 -10 2 60.97 59.63 8.98 o
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3 -10 2 102.34 85.84 11.16 o
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-3 -9 2 581.44 575.54 20.01 o
-2 -9 2 258.07 288.07 15.06 o
-1 -9 2 534.18 489.46 15.93 o
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1 -9 2 860.47 888.75 18.85 o
2 -9 2 304.46 257.73 15.28 o
3 -9 2 1736.01 1583.23 27.94 o
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3 -8 2 110.31 104.20 11.20 o
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-4 -7 2 81.24 80.07 10.61 o
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0 -7 2 153.54 177.12 6.91 o
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2 -7 2 79.20 80.75 8.70 o
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