data_2019598 _cell_angle_alpha 90.000 _cell_angle_beta 112.750 _cell_angle_gamma 90.000 _cell_length_a 17.1629 _cell_length_b 16.5904 _cell_length_c 16.1754 _exptl_crystal_F_000 2032.00 _reflns_d_resolution_high 0.7481 _cod_data_source_file qs3036Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I C 2/c R = 0.03' _shelx_refln_list_code 4 _shelx_f_calc_maximum 486.43 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 4 0 0 20730.32 22505.63 334.79 o 6 0 0 56856.88 55929.13 699.28 o 8 0 0 39553.96 39049.88 492.21 o 10 0 0 40.84 82.10 12.82 o 12 0 0 830.13 628.54 41.04 o 14 0 0 13950.23 13191.73 287.34 o 16 0 0 769.87 679.85 59.01 o 18 0 0 4959.43 5213.07 161.63 o 3 1 0 42252.25 43683.16 546.76 o 5 1 0 10298.67 9083.15 155.09 o 7 1 0 287.47 237.00 8.88 o 9 1 0 4147.56 4763.56 53.43 o 11 1 0 9852.04 9074.06 112.19 o 13 1 0 0.29 28.70 26.93 o 15 1 0 9113.65 9457.24 159.63 o 17 1 0 992.25 1015.39 52.59 o 19 1 0 149.13 156.50 41.04 o 2 2 0 54985.24 36212.23 457.10 o 4 2 0 10540.10 8131.13 111.47 o 6 2 0 1422.64 1657.83 88.51 o 8 2 0 4883.86 4660.52 48.50 o 10 2 0 693.24 813.36 27.73 o 12 2 0 15573.75 13748.38 162.55 o 14 2 0 80.48 126.84 20.81 o 16 2 0 85.37 97.35 22.63 o 18 2 0 147.69 131.34 27.03 o 1 3 0 4230.82 8125.32 129.98 o 3 3 0 25420.92 28291.74 291.74 o 5 3 0 8159.71 5804.69 110.32 o 7 3 0 4671.80 3952.95 67.04 o 9 3 0 47638.46 48893.56 620.21 o 11 3 0 17000.47 17367.92 240.94 o 13 3 0 1022.63 1032.73 30.43 o 15 3 0 10630.93 10563.58 391.24 o 17 3 0 6918.23 6843.70 133.33 o 19 3 0 45.31 7.70 33.35 o 2 4 0 19892.45 27261.98 284.06 o 4 4 0 10488.20 14125.77 154.50 o 6 4 0 110326.69 116179.74 1472.86 o 8 4 0 25411.74 22851.47 302.81 o 10 4 0 4488.27 3956.40 74.11 o 12 4 0 23860.89 24257.98 329.79 o 14 4 0 3477.30 3795.61 84.34 o 16 4 0 3.62 22.36 18.47 o 18 4 0 2851.02 2976.90 130.84 o 1 5 0 4141.50 7038.19 70.17 o 3 5 0 11533.54 13626.40 145.90 o 5 5 0 52049.02 53438.70 699.12 o 7 5 0 338.87 398.60 18.98 o 9 5 0 8791.72 8435.93 130.46 o 11 5 0 1891.74 1853.81 51.31 o 13 5 0 638.78 526.46 34.63 o 15 5 0 938.31 903.05 64.13 o 17 5 0 163.61 186.19 66.70 o 19 5 0 31.69 66.70 38.48 o 0 6 0 400.36 189.75 11.69 o 2 6 0 2516.17 3918.30 44.69 o 4 6 0 20944.14 26520.53 213.63 o 6 6 0 11825.07 10244.47 121.91 o 8 6 0 2062.33 2357.94 53.31 o 10 6 0 209.15 239.56 35.92 o 12 6 0 3784.02 3563.60 76.70 o 14 6 0 1491.89 1363.38 52.59 o 16 6 0 61.13 30.79 33.35 o 18 6 0 738.45 538.76 61.58 o 1 7 0 13232.88 13490.55 173.28 o 3 7 0 46052.56 49973.17 513.71 o 5 7 0 9566.99 9760.55 152.60 o 7 7 0 2894.52 2803.70 48.33 o 9 7 0 20129.17 18684.63 262.02 o 11 7 0 8432.74 8783.02 144.01 o 13 7 0 398.32 394.19 30.21 o 15 7 0 7960.06 7561.69 111.27 o 17 7 0 4848.74 4943.69 161.63 o 19 7 0 0.20 -17.96 35.92 o 0 8 0 57127.25 60466.36 931.27 o 2 8 0 7760.80 6378.61 83.32 o 4 8 0 7687.02 6277.17 87.01 o 6 8 0 16331.23 16710.15 248.19 o 8 8 0 1852.16 1712.07 79.00 o 10 8 0 2380.15 2529.84 62.41 o 12 8 0 13467.66 13094.52 202.96 o 14 8 0 9723.96 9640.98 163.99 o 16 8 0 85.55 161.91 24.63 o 18 8 0 2224.44 2078.05 107.75 o 1 9 0 2128.27 2535.26 31.37 o 3 9 0 817.62 896.20 17.83 o 5 9 0 689.33 827.16 19.63 o 7 9 0 1569.53 1384.34 41.36 o 9 9 0 1336.18 1564.67 39.83 o 11 9 0 679.70 776.86 48.74 o 13 9 0 0.96 14.37 17.08 o 15 9 0 1596.66 1606.39 47.66 o 17 9 0 831.82 767.08 74.40 o 19 9 0 34.83 35.92 43.61 o 0 10 0 26443.44 25142.89 334.52 o 2 10 0 17752.27 17548.55 152.22 o 4 10 0 2.95 46.32 6.12 o 6 10 0 6104.77 5619.28 83.38 o 8 10 0 2791.93 2943.54 56.17 o 10 10 0 305.36 259.27 21.59 o 12 10 0 959.34 956.11 80.81 o 14 10 0 507.45 482.44 38.72 o 16 10 0 7.13 17.71 25.46 o 18 10 0 338.52 307.86 56.44 o 1 11 0 7947.32 7363.28 83.82 o 3 11 0 42166.04 41542.70 380.11 o 5 11 0 26159.89 26741.20 393.63 o 7 11 0 15.36 10.53 12.64 o 9 11 0 15838.46 14633.64 258.83 o 11 11 0 4906.29 4677.17 139.82 o 13 11 0 289.84 267.29 30.68 o 15 11 0 2023.17 2089.84 56.02 o 17 11 0 1047.44 863.78 42.00 o 0 12 0 13462.88 13357.75 195.69 o 2 12 0 10973.27 11496.27 122.20 o 4 12 0 1743.11 2061.24 47.86 o 6 12 0 19947.62 19005.04 224.58 o 8 12 0 5160.41 5298.23 74.97 o 10 12 0 53.60 46.27 15.75 o 12 12 0 2748.93 2700.50 76.13 o 14 12 0 463.10 445.18 43.83 o 16 12 0 274.59 302.88 24.96 o 1 13 0 62.92 52.66 10.14 o 3 13 0 565.36 717.61 22.51 o 5 13 0 6799.84 6926.11 109.61 o 7 13 0 5124.83 4918.02 83.82 o 9 13 0 400.07 388.76 27.54 o 11 13 0 0.16 0.07 15.94 o 13 13 0 325.34 390.81 31.51 o 15 13 0 388.53 331.85 27.38 o 17 13 0 232.11 313.67 28.30 o 0 14 0 4744.37 4718.54 92.04 o 2 14 0 2731.81 2910.46 42.91 o 4 14 0 3311.83 3331.16 98.29 o 6 14 0 11835.35 11929.78 158.43 o 8 14 0 6827.96 6371.15 102.99 o 10 14 0 504.01 513.69 33.06 o 12 14 0 5672.86 5553.00 99.68 o 14 14 0 1576.05 1655.10 103.32 o 16 14 0 76.99 52.86 21.95 o 1 15 0 1175.38 1462.70 30.10 o 3 15 0 15100.67 14660.40 195.63 o 5 15 0 3232.12 3122.42 68.38 o 7 15 0 1107.74 1133.95 42.34 o 9 15 0 6723.65 6606.86 133.81 o 11 15 0 5773.75 5613.54 101.08 o 13 15 0 227.13 255.97 28.14 o 15 15 0 2461.51 2389.99 67.92 o 0 16 0 5259.49 4852.77 80.99 o 2 16 0 2159.12 2125.17 43.30 o 4 16 0 825.72 1015.92 37.78 o 6 16 0 1176.06 1183.92 42.62 o 8 16 0 326.11 359.12 28.95 o 10 16 0 10.39 4.00 18.00 o 12 16 0 1048.86 938.73 38.99 o 14 16 0 357.53 425.26 36.39 o 1 17 0 567.22 549.98 24.04 o 3 17 0 259.96 291.26 25.96 o 5 17 0 845.82 757.59 37.26 o 7 17 0 192.29 192.37 23.70 o 9 17 0 1265.34 1270.45 41.36 o 11 17 0 7.96 3.52 22.59 o 13 17 0 1.49 55.72 23.18 o 0 18 0 4263.87 4011.63 83.87 o 2 18 0 331.19 352.68 23.92 o 4 18 0 1362.30 1342.13 40.62 o 6 18 0 3696.40 3881.05 70.47 o 8 18 0 835.70 884.65 37.32 o 10 18 0 1399.07 1535.65 48.00 o 12 18 0 3362.55 3322.51 70.35 o 1 19 0 1811.42 1789.49 45.18 o 3 19 0 2301.84 2177.82 51.00 o 5 19 0 88.20 97.30 18.44 o 7 19 0 1360.98 1280.35 43.26 o 9 19 0 2868.03 2924.21 65.22 o 0 20 0 65.28 71.83 38.48 o 2 20 0 1.09 24.00 15.20 o 4 20 0 16.88 31.14 16.10 o 6 20 0 191.82 226.44 24.12 o 8 20 0 250.73 257.40 26.64 o 1 21 0 232.21 243.59 37.16 o 3 21 0 1325.73 1446.72 45.79 o 5 21 0 551.56 528.30 32.94 o 0 22 0 3335.72 3743.05 156.50 o 2 22 0 1112.12 983.94 63.41 o -17 1 1 2750.98 2777.16 74.38 o -15 1 1 2797.97 2804.08 68.93 o -13 1 1 1950.37 1657.37 47.17 o -11 1 1 11270.44 12721.38 147.37 o -9 1 1 9720.70 9343.10 92.72 o -7 1 1 4069.47 4232.78 52.08 o -5 1 1 37085.04 41745.67 421.06 o -3 1 1 32935.14 38358.85 474.25 o 1 1 1 137558.91 111210.82 1138.85 o 3 1 1 188841.36 206661.22 4604.35 o 5 1 1 6658.03 7949.77 96.59 o 7 1 1 24929.96 27366.54 283.14 o 9 1 1 28730.35 27262.80 222.53 o 11 1 1 6439.39 6570.69 74.12 o 13 1 1 3846.83 4117.84 94.92 o 15 1 1 10397.60 10865.29 181.40 o 17 1 1 1294.00 1202.20 53.49 o 19 1 1 618.55 549.32 45.35 o -18 2 1 3888.08 4184.31 138.54 o -16 2 1 1657.23 1479.33 52.61 o -14 2 1 14822.22 14686.08 220.40 o -12 2 1 15094.83 14754.65 171.11 o -10 2 1 172.53 214.18 16.03 o -8 2 1 74520.11 76817.32 773.47 o -6 2 1 11038.99 12681.60 169.55 o -2 2 1 160386.22 163030.95 4040.67 o 0 2 1 124484.32 106344.48 1378.62 o 2 2 1 18239.87 14070.04 149.55 o 4 2 1 66338.52 66233.66 842.57 o 6 2 1 153061.88 154616.05 1955.95 o 8 2 1 1399.42 1637.57 26.63 o 10 2 1 6407.78 6642.42 84.52 o 12 2 1 12537.97 12558.39 152.16 o 14 2 1 3355.85 3299.01 78.89 o 16 2 1 1242.80 1428.61 57.72 o 18 2 1 2364.27 2164.09 71.64 o 20 2 1 640.91 661.90 71.83 o -17 3 1 4541.27 4666.82 171.89 o -15 3 1 7933.58 8010.52 139.68 o -13 3 1 83.32 127.10 14.66 o -11 3 1 1202.61 1178.30 35.07 o -9 3 1 3370.78 4394.59 82.22 o -7 3 1 4193.37 4810.70 77.08 o -5 3 1 10100.29 11508.46 126.85 o -3 3 1 6922.36 10571.50 162.91 o -1 3 1 14340.79 9018.73 68.06 o 1 3 1 33896.89 44858.11 399.88 o 3 3 1 7866.96 4115.06 87.67 o 5 3 1 1679.98 2698.01 48.88 o 7 3 1 27373.10 30433.04 392.59 o 9 3 1 31053.20 31855.02 414.28 o 11 3 1 4062.23 3869.81 58.83 o 13 3 1 271.87 312.47 20.38 o 15 3 1 1118.39 1004.47 47.17 o 17 3 1 5.84 47.85 20.34 o 19 3 1 4.14 1.93 26.93 o -18 4 1 83.35 110.32 35.92 o -16 4 1 395.76 400.13 32.66 o -14 4 1 7416.92 6984.73 98.51 o -12 4 1 6946.96 7387.64 120.38 o -10 4 1 27.65 123.14 23.09 o -8 4 1 667.00 622.34 23.37 o -6 4 1 66368.84 75069.48 766.75 o -4 4 1 2138.85 1514.72 21.37 o -2 4 1 4002.40 3593.29 39.09 o 2 4 1 617.58 1497.53 20.33 o 4 4 1 22747.81 23962.36 343.90 o 6 4 1 15245.96 14886.86 203.08 o 8 4 1 1519.45 2069.93 46.75 o 10 4 1 3423.41 2945.43 61.36 o 12 4 1 1558.80 1643.65 36.64 o 14 4 1 70.46 117.82 22.63 o 16 4 1 276.03 347.67 34.47 o 18 4 1 2263.68 2516.45 101.33 o 20 4 1 269.98 164.19 48.74 o -17 5 1 6210.64 5395.22 164.19 o -15 5 1 1979.40 2003.65 87.23 o -13 5 1 4027.30 4619.93 89.45 o -11 5 1 36943.20 35032.38 459.74 o -9 5 1 17709.48 18131.54 248.45 o -7 5 1 3767.67 4168.45 58.70 o -5 5 1 74119.02 84090.26 740.69 o -3 5 1 40882.63 34552.43 386.06 o -1 5 1 3020.74 4587.70 43.33 o 1 5 1 1555.66 1840.49 24.47 o 3 5 1 18623.95 15011.23 234.02 o 5 5 1 3565.03 5262.62 107.82 o 7 5 1 16625.68 15830.05 219.41 o 9 5 1 36137.23 37129.52 483.25 o 11 5 1 57.87 80.96 29.50 o 13 5 1 11770.72 11454.38 144.35 o 15 5 1 8679.64 8840.95 157.79 o 17 5 1 937.85 984.07 70.55 o 19 5 1 1388.85 1457.19 94.92 o -18 6 1 5.17 -5.13 30.79 o -16 6 1 4714.70 4671.75 146.23 o -14 6 1 14244.20 14416.90 217.48 o -12 6 1 3026.94 3056.33 69.68 o -10 6 1 3031.89 3056.53 65.23 o -8 6 1 30072.58 31244.06 334.69 o -6 6 1 67044.70 63119.50 556.48 o -4 6 1 95.68 159.18 6.20 o -2 6 1 43856.60 43912.00 503.10 o 0 6 1 64797.01 70157.63 718.67 o 2 6 1 298.59 449.68 18.72 o 4 6 1 20451.70 19611.28 285.87 o 6 6 1 8774.77 8827.10 109.52 o 8 6 1 3.33 37.01 12.31 o 10 6 1 17558.24 17520.51 248.35 o 12 6 1 11156.38 11840.90 277.22 o 14 6 1 594.87 728.93 55.56 o 16 6 1 3515.78 3286.39 125.71 o 18 6 1 6671.29 6928.30 145.09 o -19 7 1 708.12 590.07 69.27 o -17 7 1 490.83 587.50 61.58 o -15 7 1 159.31 163.45 25.20 o -13 7 1 1706.13 1633.20 52.51 o -11 7 1 7895.40 8063.77 304.01 o -9 7 1 9155.91 8473.40 128.71 o -7 7 1 1429.47 1409.65 32.01 o -5 7 1 7069.10 6414.22 129.98 o -3 7 1 3170.31 4260.43 42.00 o -1 7 1 2744.95 3362.43 36.28 o 1 7 1 4652.55 4857.05 60.36 o 3 7 1 59.42 66.03 6.61 o 5 7 1 2364.95 2609.60 34.26 o 7 7 1 29.03 103.47 12.29 o 9 7 1 149.65 142.81 18.98 o 11 7 1 280.73 362.19 32.07 o 13 7 1 2277.93 2296.22 51.02 o 15 7 1 2691.21 2821.50 75.61 o 17 7 1 315.06 307.86 53.88 o 19 7 1 274.59 253.98 53.88 o -20 8 1 904.60 700.38 84.66 o -18 8 1 1072.73 1359.71 87.23 o -16 8 1 1.86 7.32 17.87 o -14 8 1 957.12 898.65 42.37 o -12 8 1 1979.84 1838.86 59.01 o -10 8 1 912.05 1055.58 39.79 o -8 8 1 5243.76 5441.66 82.78 o -6 8 1 1041.14 1154.55 23.35 o -4 8 1 5554.23 6082.64 60.86 o -2 8 1 17740.96 17438.06 165.28 o 0 8 1 66.77 87.69 6.29 o 2 8 1 1407.89 1199.14 22.09 o 4 8 1 7711.62 6184.17 68.73 o 6 8 1 14014.33 14269.07 168.28 o 8 8 1 1187.66 1217.40 32.93 o 10 8 1 2155.70 2410.81 61.36 o 12 8 1 4978.31 4448.32 75.88 o 14 8 1 8.50 45.11 20.31 o 16 8 1 327.16 264.25 51.31 o 18 8 1 209.17 173.03 34.47 o -19 9 1 429.69 470.95 48.58 o -17 9 1 5142.57 5284.90 169.32 o -15 9 1 1360.29 1341.41 54.33 o -13 9 1 979.79 864.23 42.37 o -11 9 1 12503.44 12520.27 195.82 o -9 9 1 6774.65 6596.37 94.27 o -7 9 1 7256.32 7189.16 98.21 o -5 9 1 26434.23 24885.19 209.50 o -3 9 1 21405.67 22901.16 175.13 o -1 9 1 6830.62 7700.04 72.99 o 1 9 1 71150.38 72121.41 637.66 o 3 9 1 46462.21 46217.86 511.38 o 5 9 1 2799.09 2535.99 36.93 o 7 9 1 13046.06 12569.73 178.05 o 9 9 1 19156.49 18722.50 220.61 o 11 9 1 2182.38 2162.60 69.27 o 13 9 1 1219.66 1209.20 39.26 o 15 9 1 3417.12 3589.13 71.67 o 17 9 1 424.95 459.22 61.58 o -18 10 1 659.51 720.63 59.01 o -16 10 1 381.39 481.60 33.15 o -14 10 1 6716.62 6337.69 125.84 o -12 10 1 7501.24 7652.95 138.70 o -10 10 1 24.30 32.08 12.19 o -8 10 1 7750.31 7777.17 93.28 o -6 10 1 10419.98 10150.31 129.25 o -4 10 1 7.42 52.27 10.42 o -2 10 1 14252.76 14500.31 116.48 o 0 10 1 11839.88 10946.63 113.39 o 2 10 1 89.03 119.96 17.03 o 4 10 1 25936.51 26603.50 250.12 o 6 10 1 19443.92 19395.81 567.64 o 8 10 1 2.82 22.91 10.87 o 10 10 1 2711.11 2651.53 70.47 o 12 10 1 9254.88 8928.08 127.26 o 14 10 1 638.31 670.91 33.96 o 16 10 1 594.37 680.07 37.23 o 18 10 1 1151.62 1064.68 89.79 o -17 11 1 190.84 146.05 21.53 o -15 11 1 210.74 239.60 26.14 o -13 11 1 158.87 188.03 21.59 o -11 11 1 347.26 273.84 20.23 o -9 11 1 637.36 583.82 32.26 o -7 11 1 1497.03 1229.37 30.41 o -5 11 1 158.63 313.68 14.34 o -3 11 1 593.37 648.34 23.17 o -1 11 1 4000.97 4395.54 50.77 o 1 11 1 9.64 34.06 9.61 o 3 11 1 612.44 754.19 41.48 o 5 11 1 3796.94 3633.21 64.10 o 7 11 1 95.81 143.36 16.75 o 9 11 1 834.33 820.75 34.51 o 11 11 1 29.86 22.12 18.98 o 13 11 1 0.29 30.68 16.79 o 15 11 1 25.54 -6.10 16.41 o 17 11 1 41.21 16.81 23.26 o -18 12 1 260.97 236.98 25.92 o -16 12 1 140.23 160.75 24.90 o -14 12 1 1359.59 1378.45 67.54 o -12 12 1 2459.76 2358.73 58.67 o -10 12 1 281.59 287.93 20.76 o -8 12 1 8173.01 7773.26 97.11 o -6 12 1 10836.46 10822.80 141.17 o -4 12 1 724.50 715.33 22.09 o -2 12 1 13790.46 13327.39 122.78 o 0 12 1 10593.27 10513.02 113.61 o 2 12 1 438.24 420.40 17.80 o 4 12 1 5976.86 5558.37 70.87 o 6 12 1 2332.68 2294.10 75.12 o 8 12 1 2964.21 2861.79 81.33 o 10 12 1 1256.05 1281.86 42.34 o 12 12 1 3614.63 3336.85 71.01 o 14 12 1 332.90 246.39 33.89 o 16 12 1 452.41 465.16 34.58 o -17 13 1 3034.41 3176.14 67.72 o -15 13 1 2325.43 2224.04 63.12 o -13 13 1 64.48 67.76 21.00 o -11 13 1 5597.91 5459.08 93.69 o -9 13 1 1520.90 1615.52 45.78 o -7 13 1 2.53 43.38 14.43 o -5 13 1 17322.87 16971.70 204.80 o -3 13 1 12735.96 12530.83 118.78 o -1 13 1 358.16 313.57 15.14 o 1 13 1 21109.73 20297.21 201.13 o 3 13 1 28961.74 28988.00 277.07 o 5 13 1 0.85 17.56 12.29 o 7 13 1 10285.29 9395.96 132.25 o 9 13 1 18671.20 18092.38 243.56 o 11 13 1 2774.38 2780.47 61.09 o 13 13 1 1534.31 1555.11 50.24 o 15 13 1 3581.79 3726.61 81.28 o -16 14 1 2.90 -12.39 18.24 o -14 14 1 702.40 740.07 48.58 o -12 14 1 495.64 620.34 35.90 o -10 14 1 1028.02 1018.34 59.23 o -8 14 1 2148.29 1995.56 71.86 o -6 14 1 716.60 866.50 44.29 o -4 14 1 3890.69 4004.69 71.46 o -2 14 1 16970.08 15940.38 146.91 o 0 14 1 6311.13 6158.06 70.00 o 2 14 1 0.71 -0.19 7.07 o 4 14 1 12578.89 12166.51 237.27 o 6 14 1 9436.75 9624.64 142.45 o 8 14 1 3057.38 2904.34 64.75 o 10 14 1 143.90 204.66 20.93 o 12 14 1 2888.84 2991.10 148.82 o 14 14 1 519.45 370.91 32.68 o -15 15 1 9.59 17.63 20.75 o -13 15 1 259.93 301.32 37.16 o -11 15 1 978.80 923.23 42.24 o -9 15 1 1130.39 1145.53 43.34 o -7 15 1 456.27 433.75 29.55 o -5 15 1 574.75 541.76 29.95 o -3 15 1 1127.60 1255.79 39.78 o -1 15 1 1363.44 1345.02 29.55 o 1 15 1 296.01 269.57 16.30 o 3 15 1 0.25 63.18 14.45 o 5 15 1 170.50 185.56 31.85 o 7 15 1 1144.79 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