data_2240552
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   14.2723
_cell_length_b                   18.3578
_cell_length_c                   8.2710
_exptl_crystal_F_000             3128.00
_reflns_d_resolution_high        0.7676
_[local]_cod_data_source_file    hb7382Isup2.hkl
_[local]_cod_data_source_block   I
_shelx_title                     ' x in Pmmn'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            2222.82
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, 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
2 0 0 55419.53 57278.49 2780.07 o
4 0 0 55885.19 58202.00 1522.13 o
6 0 0 4940928.50 5185758.00 94235.93 o
8 0 0 116.28 259.36 305.21 o
10 0 0 7054.01 5868.81 1257.60 o
12 0 0 1550647.38 1565181.38 31662.86 o
14 0 0 31419.93 34872.57 4057.39 o
16 0 0 370.58 558.64 1187.10 o
18 0 0 381564.75 376551.03 16240.45 o
1 1 0 3976.43 4236.58 243.78 o
3 1 0 27519.32 26942.62 739.10 o
5 1 0 64071.05 64150.24 1192.14 o
7 1 0 34668.07 35048.15 884.09 o
9 1 0 37.58 76.33 281.30 o
11 1 0 51626.13 50703.54 1956.02 o
13 1 0 65224.52 64425.30 3370.04 o
15 1 0 9914.50 7967.74 1568.39 o
17 1 0 19537.20 17272.46 2321.33 o
0 2 0 13560.21 15006.67 508.99 o
2 2 0 4081.06 3954.05 445.85 o
4 2 0 5874.73 6260.91 401.29 o
6 2 0 52.21 558.63 471.34 o
8 2 0 1773.87 1829.89 351.29 o
10 2 0 13.89 -7.44 323.14 o
12 2 0 22137.48 22566.10 2040.94 o
14 2 0 13401.34 15379.27 1539.28 o
16 2 0 3035.02 427.55 1011.46 o
18 2 0 45751.41 42073.80 3759.34 o
1 3 0 18533.27 19530.94 438.83 o
3 3 0 14012.31 15160.96 616.53 o
5 3 0 499.66 677.59 218.35 o
7 3 0 38356.68 37455.21 1102.58 o
9 3 0 1262.36 1272.01 381.77 o
11 3 0 12211.29 14497.51 1607.02 o
13 3 0 27874.11 29938.16 2444.88 o
15 3 0 682.79 44.70 660.95 o
17 3 0 13915.74 12639.41 2098.16 o
0 4 0 141499.14 145708.05 3215.45 o
2 4 0 94188.79 94687.41 1437.44 o
4 4 0 6470.01 6728.17 559.92 o
6 4 0 84588.70 80855.72 1706.04 o
8 4 0 127381.70 129185.85 2777.98 o
10 4 0 4356.16 3841.81 1292.24 o
12 4 0 31666.52 31848.09 2449.09 o
14 4 0 78453.90 85491.62 3997.87 o
16 4 0 7434.52 6598.63 2025.78 o
18 4 0 10994.63 6762.17 1819.85 o
1 5 0 15286.66 16760.55 596.44 o
3 5 0 60420.51 59128.93 1153.25 o
5 5 0 59306.64 56700.14 1643.74 o
7 5 0 156890.30 155846.27 2857.13 o
9 5 0 32060.76 34642.81 1285.83 o
11 5 0 118424.77 122803.08 3352.46 o
13 5 0 151764.66 146045.92 6411.44 o
15 5 0 11600.15 11932.30 1584.70 o
17 5 0 72571.87 65063.04 4501.60 o
0 6 0 385730.19 386964.06 7884.73 o
2 6 0 161610.61 162750.66 2382.39 o
4 6 0 70869.54 69513.88 1482.94 o
6 6 0 205598.80 204778.59 5058.75 o
8 6 0 99159.33 95562.72 2127.38 o
10 6 0 13139.49 11658.31 1792.39 o
12 6 0 42527.16 42525.12 3450.76 o
14 6 0 19179.89 24866.92 5749.46 o
16 6 0 5345.92 4868.16 1181.01 o
1 7 0 16767.26 14833.96 706.44 o
3 7 0 43519.91 41351.85 936.43 o
5 7 0 24020.58 23212.61 847.65 o
7 7 0 106998.79 102619.80 2724.43 o
9 7 0 22374.24 22793.36 1487.18 o
11 7 0 53511.71 53641.20 2172.21 o
13 7 0 82482.32 87326.84 3918.93 o
15 7 0 5929.68 6733.58 1528.74 o
17 7 0 25764.59 25949.45 2351.06 o
0 8 0 1735412.50 1694481.38 31854.46 o
2 8 0 98134.98 98521.06 1742.85 o
4 8 0 30624.90 30530.29 859.83 o
6 8 0 1333672.50 1307818.88 17971.71 o
8 8 0 97426.42 95601.26 2763.84 o
10 8 0 3530.30 1858.66 706.06 o
12 8 0 767863.50 784698.50 14131.86 o
14 8 0 47779.83 51353.02 3563.91 o
16 8 0 1339.49 908.19 1163.24 o
1 9 0 23817.51 23910.02 913.88 o
3 9 0 14023.20 14447.82 680.61 o
5 9 0 479.76 499.99 296.25 o
7 9 0 41849.90 40965.80 1683.41 o
9 9 0 2106.20 1874.23 647.08 o
11 9 0 3040.89 2482.73 695.66 o
13 9 0 22194.06 24796.33 2139.45 o
15 9 0 652.38 1052.08 1326.78 o
17 9 0 3023.03 1443.46 1264.72 o
0 10 0 76317.99 71888.47 3130.87 o
2 10 0 3751.72 4024.18 566.81 o
4 10 0 1401.06 1358.29 304.96 o
6 10 0 80812.80 80174.60 2442.02 o
8 10 0 10253.78 10501.64 1077.88 o
10 10 0 2384.56 3267.28 768.71 o
12 10 0 83702.20 82739.17 3001.93 o
14 10 0 13327.21 12153.44 2567.95 o
16 10 0 4658.35 6389.47 2793.75 o
1 11 0 15335.58 17546.93 958.68 o
3 11 0 4549.79 5075.09 484.94 o
5 11 0 15696.10 15378.25 2255.41 o
7 11 0 3434.60 3613.71 723.56 o
9 11 0 536.19 303.99 539.37 o
11 11 0 3323.58 2312.46 764.02 o
13 11 0 130.27 1173.24 738.36 o
15 11 0 9326.59 9186.16 1812.24 o
0 12 0 205748.20 204111.00 5252.82 o
2 12 0 16407.35 16921.63 974.71 o
4 12 0 30228.60 30837.15 1087.76 o
6 12 0 97678.41 95553.85 2842.10 o
8 12 0 610.57 1045.84 608.48 o
10 12 0 14447.68 16472.66 1485.17 o
12 12 0 4188.94 5051.49 997.57 o
14 12 0 24918.56 20888.35 2031.36 o
16 12 0 3710.26 3526.93 2269.80 o
1 13 0 537.73 221.89 463.65 o
3 13 0 69993.61 68249.24 1846.11 o
5 13 0 5512.77 3706.96 805.69 o
7 13 0 20923.87 25243.14 1680.25 o
9 13 0 18793.62 17232.93 1877.90 o
11 13 0 4675.91 4314.54 1135.94 o
13 13 0 33723.54 32587.71 2828.18 o
15 13 0 348.35 -34.91 1745.73 o
0 14 0 235718.42 236672.27 6116.03 o
2 14 0 18527.43 19319.52 1216.10 o
4 14 0 15094.74 16257.45 1393.52 o
6 14 0 130075.54 128438.78 4480.61 o
8 14 0 2594.98 2651.55 919.79 o
10 14 0 1327.99 264.83 802.13 o
12 14 0 16892.81 17490.66 2124.57 o
14 14 0 1862.22 855.84 1159.65 o
1 15 0 23.46 92.70 416.78 o
3 15 0 4268.07 2391.67 1041.16 o
5 15 0 2807.54 1448.36 777.52 o
7 15 0 4119.12 1833.68 1100.06 o
9 15 0 93.12 68.22 802.08 o
11 15 0 3403.28 4940.07 1300.22 o
13 15 0 11738.61 11481.75 1921.62 o
0 16 0 1019857.25 1087069.75 22045.85 o
2 16 0 13378.76 15451.64 1315.15 o
4 16 0 164.22 44.80 653.89 o
6 16 0 809535.63 809100.19 17795.90 o
8 16 0 39606.53 37662.75 2855.68 o
10 16 0 1223.26 994.20 1553.78 o
12 16 0 441308.75 453477.28 16383.93 o
1 17 0 9717.13 10879.64 1131.61 o
3 17 0 1510.22 579.05 645.37 o
5 17 0 1954.47 5006.06 1178.23 o
7 17 0 43906.14 41551.73 3017.94 o
9 17 0 1319.71 1204.62 938.21 o
11 17 0 12243.34 10112.90 1727.08 o
13 17 0 46300.48 39047.31 4723.47 o
0 18 0 453643.53 482272.50 11256.50 o
2 18 0 74279.26 80214.93 2799.10 o
4 18 0 29641.66 27852.57 2361.51 o
6 18 0 345056.72 363924.91 9766.02 o
8 18 0 75292.27 73025.15 3751.68 o
10 18 0 5005.12 5589.11 1436.86 o
12 18 0 165266.61 154935.14 8619.23 o
1 19 0 16441.41 16399.37 1500.68 o
3 19 0 697.90 899.82 847.31 o
5 19 0 9804.99 9882.23 1581.60 o
7 19 0 100718.92 115655.98 4835.70 o
9 19 0 687.71 346.57 997.84 o
11 19 0 44084.66 46425.64 5142.85 o
0 20 0 21521.38 22020.93 3145.85 o
2 20 0 33054.64 37455.85 2281.06 o
4 20 0 8442.93 8333.85 1490.45 o
6 20 0 12553.46 15591.16 2032.54 o
8 20 0 39927.33 48698.02 3605.03 o
1 21 0 535.62 2741.81 1098.44 o
3 21 0 93745.55 102665.32 8664.29 o
5 21 0 8820.32 9552.39 2200.54 o
7 21 0 12155.56 11951.04 1936.18 o
0 22 0 29813.37 25000.05 3566.44 o
2 22 0 36.10 1326.74 1431.48 o
4 22 0 127.68 321.04 1099.80 o
6 22 0 22229.17 26857.19 3215.45 o
1 23 0 2119.05 2514.07 1780.80 o
3 23 0 7832.60 7509.29 2514.74 o
0 0 1 522.48 453.99 174.61 o
1 0 1 12042.38 12218.74 341.26 o
2 0 1 766.90 809.51 156.26 o
3 0 1 2076.93 3249.07 337.80 o
4 0 1 56235.10 57699.52 1026.62 o
5 0 1 82449.60 82058.34 2445.69 o
6 0 1 17.07 197.39 186.25 o
7 0 1 10087.50 9974.47 525.18 o
8 0 1 10392.56 10625.30 573.34 o
9 0 1 133.02 893.67 397.29 o
10 0 1 72853.50 75190.62 2343.22 o
11 0 1 71862.38 74596.14 2467.44 o
12 0 1 910.52 1564.07 673.30 o
13 0 1 21720.95 21469.49 2709.44 o
14 0 1 6514.76 7105.19 1347.60 o
15 0 1 2029.10 2364.79 1072.13 o
16 0 1 32296.64 32563.16 3004.50 o
17 0 1 29793.35 31381.92 3426.58 o
18 0 1 672.86 55.86 1103.61 o
0 1 1 22.98 44.89 85.95 o
1 1 1 21795.11 22043.23 349.22 o
2 1 1 23226.43 25013.65 402.66 o
3 1 1 1509.00 8103.93 1250.18 o
4 1 1 172748.73 171442.83 1769.84 o
5 1 1 14240.65 16033.15 705.43 o
6 1 1 6.46 209.93 115.06 o
7 1 1 3883.39 4169.53 249.15 o
8 1 1 7032.88 7511.14 339.11 o
9 1 1 18809.38 20040.52 587.68 o
10 1 1 182328.86 182256.16 2637.59 o
11 1 1 167.63 463.65 353.13 o
12 1 1 327.11 770.62 449.41 o
13 1 1 66.48 406.54 499.59 o
14 1 1 15530.91 13708.41 1241.35 o
15 1 1 40398.58 41458.21 2303.60 o
16 1 1 93688.10 93539.47 4252.80 o
17 1 1 4664.42 4196.12 1295.43 o
18 1 1 1183.75 910.30 873.21 o
0 2 1 1221.08 2179.64 219.99 o
1 2 1 909.16 995.51 102.39 o
2 2 1 4119.41 4075.32 204.99 o
3 2 1 230697.00 234693.75 2397.34 o
4 2 1 51075.33 50804.18 697.63 o
5 2 1 11332.32 11290.34 382.72 o
6 2 1 262.79 514.18 134.24 o
7 2 1 1471.35 1665.67 179.54 o
8 2 1 3685.19 3923.53 251.04 o
9 2 1 115618.64 115450.66 1722.55 o
10 2 1 62465.74 63607.42 1231.67 o
11 2 1 9265.39 10452.23 845.95 o
12 2 1 13.66 507.91 429.39 o
13 2 1 718.62 774.99 458.37 o
14 2 1 5279.47 3611.66 764.34 o
15 2 1 53382.88 51286.88 3891.52 o
16 2 1 35245.00 34270.91 2184.29 o
17 2 1 1886.77 638.79 761.02 o
18 2 1 43.47 -184.53 812.32 o
0 3 1 5451.18 6385.03 347.00 o
1 3 1 9807.90 9986.31 251.58 o
2 3 1 23611.43 24372.97 470.74 o
3 3 1 678759.44 695976.94 9952.43 o
4 3 1 46325.25 46900.91 686.77 o
5 3 1 4025.93 4312.01 311.93 o
6 3 1 727.28 676.65 144.47 o
7 3 1 10831.08 11132.89 351.27 o
8 3 1 1493.06 1888.66 224.84 o
9 3 1 335789.94 332880.88 3830.07 o
10 3 1 25357.62 24709.62 916.60 o
11 3 1 1639.10 2180.43 472.36 o
12 3 1 1673.95 1459.70 467.38 o
13 3 1 8530.21 8087.33 877.08 o
14 3 1 99.45 -155.73 463.81 o
15 3 1 139228.56 132530.64 4054.72 o
16 3 1 5694.36 4819.62 981.95 o
17 3 1 1057.91 1283.86 794.11 o
18 3 1 5971.99 4250.50 1113.45 o
0 4 1 1656.54 1781.97 258.42 o
1 4 1 21634.85 21939.53 441.41 o
2 4 1 415.59 636.48 135.54 o
3 4 1 1935717.00 2017062.50 22295.33 o
4 4 1 236.19 319.26 166.68 o
5 4 1 248.25 247.46 118.81 o
6 4 1 2020.27 2220.56 179.99 o
7 4 1 23439.88 23930.73 723.17 o
8 4 1 471.34 371.43 208.03 o
9 4 1 849017.25 829879.19 9113.66 o
10 4 1 717.27 1022.35 317.25 o
11 4 1 9839.21 9232.35 610.49 o
12 4 1 2290.53 2144.12 541.29 o
13 4 1 8203.49 6950.46 830.15 o
14 4 1 24.00 9.14 475.62 o
15 4 1 276051.91 271137.03 5880.22 o
16 4 1 63.86 -112.12 642.90 o
17 4 1 19640.91 19406.20 1777.07 o
18 4 1 1397.54 901.66 1252.65 o
0 5 1 12809.76 13718.76 732.39 o
1 5 1 126335.96 126670.61 1331.80 o
2 5 1 53758.09 54704.82 745.88 o
3 5 1 29052.30 29540.76 544.75 o
4 5 1 24260.87 23494.79 707.20 o
5 5 1 90824.39 90623.65 1246.01 o
6 5 1 1495.31 1289.30 215.47 o
7 5 1 56053.35 54454.04 1251.86 o
8 5 1 29881.80 28146.83 1168.84 o
9 5 1 52228.19 53277.45 1347.95 o
10 5 1 1611.11 1247.49 362.95 o
11 5 1 22143.35 22960.88 1086.20 o
12 5 1 4735.51 4066.46 672.55 o
13 5 1 16294.06 19221.74 1295.78 o
14 5 1 7460.87 6886.13 1071.79 o
15 5 1 67197.15 67216.87 2361.99 o
16 5 1 523.74 369.02 705.15 o
17 5 1 923.95 701.23 802.67 o
18 5 1 13761.33 17293.47 3528.57 o
0 6 1 345.00 566.57 221.23 o
1 6 1 34951.60 36099.88 671.91 o
2 6 1 16524.63 16125.99 391.41 o
3 6 1 13603.41 14615.79 442.74 o
4 6 1 15930.84 16160.68 576.84 o
5 6 1 18456.98 19865.99 679.33 o
6 6 1 165.81 481.38 160.79 o
7 6 1 10771.97 10964.28 656.96 o
8 6 1 61823.92 61822.76 1444.25 o
9 6 1 44587.42 42092.31 1132.70 o
10 6 1 60981.11 63652.25 1587.74 o
11 6 1 491.72 313.20 386.23 o
12 6 1 2819.28 2245.50 488.27 o
13 6 1 76.30 -69.73 471.89 o
14 6 1 42950.79 44647.11 2058.16 o
15 6 1 75082.13 77164.69 2495.81 o
16 6 1 47046.50 49842.19 3458.40 o
17 6 1 2187.24 2662.59 962.09 o
0 7 1 1589.83 1279.09 286.58 o
1 7 1 129482.85 126650.73 1611.79 o
2 7 1 85942.62 87482.38 1089.17 o
3 7 1 1023391.31 1021064.94 8804.95 o
4 7 1 60505.04 59660.01 825.59 o
5 7 1 107401.86 105397.89 1482.92 o
6 7 1 324.60 167.69 171.93 o
7 7 1 45844.91 44818.46 1190.89 o
8 7 1 41476.24 41579.95 1503.92 o
9 7 1 413259.38 405506.91 5518.95 o
10 7 1 19349.88 18407.04 980.06 o
11 7 1 28232.89 29912.02 1356.61 o
12 7 1 10727.66 11566.39 871.65 o
13 7 1 6520.56 5927.40 826.21 o
14 7 1 8544.16 9613.99 1023.39 o
15 7 1 94268.41 98683.13 2854.93 o
16 7 1 4951.95 4423.65 896.50 o
17 7 1 919.11 191.34 891.81 o
0 8 1 15105.65 14875.99 764.71 o
1 8 1 18930.96 19084.33 596.04 o
2 8 1 13342.30 13284.06 427.04 o
3 8 1 180796.59 177311.02 1916.76 o
4 8 1 8844.53 8914.21 338.56 o
5 8 1 72.78 -11.70 173.57 o
6 8 1 14934.60 15878.54 572.12 o
7 8 1 26000.46 27353.88 1129.22 o
8 8 1 52378.38 50981.20 1368.37 o
9 8 1 54014.56 55692.66 1494.92 o
10 8 1 41939.18 40507.32 2025.07 o
11 8 1 12759.42 12831.09 883.45 o
12 8 1 13011.88 11670.97 887.50 o
13 8 1 13241.83 12766.24 1264.07 o
14 8 1 45057.63 47889.07 2176.67 o
15 8 1 3795.69 3015.38 768.22 o
16 8 1 38478.43 38749.13 3087.87 o
17 8 1 24782.90 23059.85 2085.77 o
0 9 1 12600.94 13198.05 878.04 o
1 9 1 14739.44 13482.72 736.84 o
2 9 1 23471.76 23144.00 698.05 o
3 9 1 127188.02 127234.19 1532.27 o
4 9 1 42125.97 41560.58 735.52 o
5 9 1 7500.80 8087.85 449.65 o
6 9 1 4556.18 4573.73 419.92 o
7 9 1 9999.82 9797.38 838.61 o
8 9 1 2697.47 3005.59 462.16 o
9 9 1 59205.05 59390.45 2171.33 o
10 9 1 29897.42 29575.89 1294.49 o
11 9 1 930.08 777.01 416.27 o
12 9 1 42.07 -193.55 419.14 o
13 9 1 3669.33 3046.48 626.10 o
14 9 1 140.93 94.10 555.57 o
15 9 1 17579.40 16338.23 1381.70 o
16 9 1 12117.50 11651.85 1263.01 o
17 9 1 64.86 -32.77 769.85 o
0 10 1 27604.20 27873.95 1047.06 o
1 10 1 440.56 216.48 192.80 o
2 10 1 4273.05 4005.15 336.88 o
3 10 1 35790.88 35153.56 767.11 o
4 10 1 20608.26 20440.41 664.56 o
5 10 1 1700.93 1731.22 309.44 o
6 10 1 18375.37 17803.18 887.15 o
7 10 1 2783.73 2012.08 403.26 o
8 10 1 1.30 -247.94 333.58 o
9 10 1 29868.55 28519.39 1250.32 o
10 10 1 28517.03 28104.43 1286.34 o
11 10 1 4037.64 4161.39 713.21 o
12 10 1 6645.46 6862.13 984.21 o
13 10 1 722.36 47.69 460.81 o
14 10 1 383.20 20.73 553.66 o
15 10 1 21990.70 23614.90 1629.28 o
16 10 1 21212.93 20903.03 1634.17 o
0 11 1 110.89 213.79 319.28 o
1 11 1 4407.12 4870.76 389.47 o
2 11 1 3075.99 3749.35 388.46 o
3 11 1 827951.00 808449.38 7318.44 o
4 11 1 31933.15 31670.05 799.70 o
5 11 1 10171.86 10398.93 558.13 o
6 11 1 325.91 128.74 322.12 o
7 11 1 420.42 136.52 336.04 o
8 11 1 2651.37 2030.56 650.70 o
9 11 1 427800.88 428781.59 6008.77 o
10 11 1 39227.93 38952.44 1906.71 o
11 11 1 3104.22 2250.14 535.85 o
12 11 1 1225.79 331.51 476.66 o
13 11 1 5241.42 3550.36 1027.94 o
14 11 1 4798.54 3824.80 1048.30 o
15 11 1 148246.20 147525.77 4222.01 o
16 11 1 16646.13 17541.93 1966.90 o
0 12 1 296.42 38.49 325.19 o
1 12 1 1844.98 1457.06 304.46 o
2 12 1 5202.88 5209.68 421.59 o
3 12 1 440133.19 431696.13 4763.48 o
4 12 1 23185.93 23512.81 850.24 o
5 12 1 27807.95 26661.73 1355.65 o
6 12 1 1284.04 608.53 536.23 o
7 12 1 6391.42 6030.79 703.34 o
8 12 1 45426.14 43072.70 1692.44 o
9 12 1 309859.00 304884.25 5738.26 o
10 12 1 72726.43 69840.38 2087.73 o
11 12 1 35675.58 38126.81 1791.10 o
12 12 1 3822.04 2942.95 777.79 o
13 12 1 11057.96 9151.89 1013.17 o
14 12 1 45107.58 42713.95 2094.77 o
15 12 1 172670.16 177330.47 4953.72 o
0 13 1 231.41 935.78 415.58 o
1 13 1 3723.76 3333.58 377.75 o
2 13 1 4948.12 4731.00 430.58 o
3 13 1 362219.56 356100.44 4487.10 o
4 13 1 54397.98 53583.92 1265.07 o
5 13 1 3073.10 3511.79 581.66 o
6 13 1 301.37 341.85 427.64 o
7 13 1 26.45 201.20 408.24 o
8 13 1 4410.85 4234.78 709.73 o
9 13 1 159364.55 153353.78 3292.51 o
10 13 1 76519.25 79084.28 2292.21 o
11 13 1 250.94 315.46 510.63 o
12 13 1 693.29 462.19 566.62 o
13 13 1 1313.72 1496.91 659.80 o
14 13 1 8759.76 7889.79 1043.75 o
15 13 1 35203.49 35448.11 2727.33 o
0 14 1 21104.27 20114.39 1163.71 o
1 14 1 2944.39 3721.75 414.69 o
2 14 1 7.47 -259.70 283.98 o
3 14 1 251583.66 249289.56 3468.85 o
4 14 1 13434.75 13408.83 805.41 o
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