data_2105933
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.0675
_cell_length_b                   11.3851
_cell_length_c                   12.2152
_exptl_crystal_F_000             1120.00
_reflns_d_resolution_high        0.6968
_[local]_cod_data_source_file    xk5015cmpd_6_61.3_kbarsup62.hkl
_[local]_cod_data_source_block   cmpd_6_61.3_kbar
_shelx_title                     ' S3PTI7 in P2(1)2(1)2(1) P = 61.3 kbar'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            294.77
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
4 0 0 25574.17 33008.34 861.12 o
6 0 0 1135.17 1246.65 240.94 o
8 0 0 62.03 216.09 213.79 o
4 1 0 52293.79 53827.88 1177.24 o
5 1 0 367.55 397.25 68.02 o
6 1 0 17274.21 17030.95 727.60 o
8 1 0 6189.80 5318.13 728.77 o
0 2 0 147.16 119.08 30.71 o
2 2 0 30007.84 28600.07 957.99 o
4 2 0 8536.63 6797.91 293.79 o
5 2 0 21730.51 26118.86 711.29 o
6 2 0 5086.09 4684.87 370.44 o
8 2 0 141.27 7.94 84.27 o
1 3 0 43530.38 49680.46 893.93 o
2 3 0 21156.54 25073.34 686.86 o
3 3 0 26563.58 27630.83 670.89 o
5 3 0 1396.23 1272.13 158.83 o
7 3 0 2669.42 2572.30 725.22 o
8 3 0 23217.14 22726.23 1694.01 o
9 3 0 2059.50 1312.43 641.37 o
0 4 0 29790.63 39036.66 724.26 o
1 4 0 22421.02 18406.01 977.33 o
3 4 0 24745.74 24838.65 600.22 o
4 4 0 56936.68 61171.21 1160.20 o
6 4 0 5414.48 5213.69 895.65 o
7 4 0 1373.56 1455.22 315.60 o
9 4 0 3937.26 4184.11 1150.07 o
2 5 0 77051.92 75736.02 1297.23 o
4 5 0 176.27 200.22 66.84 o
5 5 0 4963.97 4712.60 405.69 o
6 5 0 160.10 64.21 102.77 o
7 5 0 14186.06 14393.57 1025.52 o
8 5 0 4850.50 4386.04 864.00 o
0 6 0 35749.31 29900.57 1029.66 o
1 6 0 10823.78 10778.29 359.99 o
2 6 0 18145.58 15382.30 608.24 o
3 6 0 6279.06 6928.56 445.91 o
7 6 0 1902.30 1408.91 319.53 o
8 6 0 301.20 245.70 239.41 o
9 6 0 8352.35 6551.85 1968.25 o
2 7 0 22012.47 23301.37 798.44 o
3 7 0 9185.01 11017.95 594.66 o
4 7 0 7756.76 7766.35 540.72 o
5 7 0 2432.97 2664.00 325.28 o
6 7 0 3025.56 3437.22 428.43 o
7 7 0 5436.61 4353.09 642.29 o
8 7 0 525.63 439.54 405.27 o
0 8 0 25638.51 27495.68 1634.42 o
1 8 0 155.60 125.59 53.62 o
2 8 0 586.44 572.64 130.33 o
3 8 0 6074.64 7111.27 482.40 o
6 8 0 28199.98 29773.98 1529.76 o
7 8 0 17.74 156.01 149.50 o
8 8 0 2365.98 1978.60 811.98 o
1 9 0 6892.45 6477.80 454.32 o
2 9 0 17346.14 17711.78 791.78 o
4 9 0 577.57 661.24 154.87 o
5 9 0 1788.64 1952.83 320.51 o
6 9 0 9657.27 10466.96 877.71 o
2 10 0 491.63 1028.55 240.73 o
3 10 0 61.86 240.48 104.22 o
4 10 0 484.51 527.17 157.38 o
5 10 0 11870.85 10896.79 913.46 o
6 10 0 378.86 399.83 266.55 o
7 10 0 1692.58 1700.23 589.86 o
1 11 0 403.54 440.91 272.14 o
3 11 0 7449.64 8148.88 841.39 o
4 11 0 881.52 1073.90 270.28 o
7 11 0 5447.52 3695.54 2057.65 o
2 12 0 7135.31 8383.07 3340.27 o
3 12 0 1765.24 1964.59 435.79 o
3 13 0 1472.82 382.55 388.09 o
2 0 1 18216.88 19502.76 1399.57 o
4 0 1 12615.42 12607.52 463.57 o
5 0 1 29442.12 28167.28 853.51 o
6 0 1 20441.13 19669.21 703.46 o
8 0 1 14371.97 13306.65 1566.47 o
-8 1 1 10648.35 9385.48 1072.51 o
-6 1 1 5587.55 6497.55 387.66 o
-5 1 1 24173.06 25684.35 1014.38 o
-4 1 1 39051.40 43606.12 2142.22 o
-2 1 1 2947.63 2636.89 168.35 o
1 1 1 42526.84 43082.28 1206.11 o
2 1 1 2118.83 1928.01 140.05 o
4 1 1 36603.80 41354.84 1808.93 o
5 1 1 25952.27 28433.37 774.00 o
6 1 1 5614.43 5939.01 371.54 o
8 1 1 10090.92 8046.57 957.93 o
-8 2 1 409.81 375.01 180.65 o
-6 2 1 1363.20 1824.75 242.40 o
-5 2 1 8740.77 8990.54 768.15 o
-4 2 1 32189.06 40450.04 3552.62 o
-2 2 1 1101.02 1021.57 134.99 o
-1 2 1 20501.23 20733.83 622.17 o
1 2 1 19479.83 21905.74 2125.60 o
2 2 1 1127.51 1243.02 113.08 o
4 2 1 30804.87 40259.29 2833.75 o
5 2 1 8819.95 8810.98 541.14 o
6 2 1 976.42 1123.89 188.84 o
8 2 1 499.59 449.70 202.64 o
9 2 1 2644.14 1342.14 915.08 o
-9 3 1 6143.19 6527.74 2004.26 o
-8 3 1 3656.48 2876.69 528.25 o
-7 3 1 12521.27 11372.94 926.86 o
-5 3 1 17919.27 20891.15 992.42 o
-3 3 1 43332.00 41006.65 2198.09 o
-2 3 1 27740.35 28925.11 825.39 o
-1 3 1 78664.53 67063.47 1699.83 o
0 3 1 16925.11 16044.44 379.96 o
1 3 1 72277.48 58104.95 1441.83 o
2 3 1 28404.69 29774.60 984.23 o
3 3 1 41644.84 40884.15 1408.12 o
5 3 1 16925.54 17289.49 796.36 o
7 3 1 13040.36 13774.79 1076.21 o
8 3 1 3362.15 2709.67 533.42 o
9 3 1 6474.08 4597.84 1327.28 o
-9 4 1 5674.55 4922.14 1723.70 o
-7 4 1 5376.00 5150.24 547.61 o
-6 4 1 7099.33 7867.50 629.49 o
-4 4 1 15567.25 18953.23 1489.32 o
-3 4 1 14646.60 8967.30 1554.35 o
-1 4 1 32955.49 27856.31 1731.01 o
1 4 1 34651.94 33451.09 1771.31 o
3 4 1 14624.11 13113.13 527.39 o
4 4 1 16120.32 16273.38 860.73 o
6 4 1 8012.49 9283.71 750.40 o
7 4 1 4795.37 4907.75 585.58 o
9 4 1 5558.39 4698.12 1356.09 o
-8 5 1 5969.33 5314.86 817.32 o
-7 5 1 785.65 725.48 195.06 o
-6 5 1 6211.88 6027.18 570.18 o
-5 5 1 19573.36 20086.63 951.11 o
-4 5 1 22365.90 22579.79 991.43 o
-2 5 1 180.62 414.76 86.94 o
2 5 1 407.33 675.99 125.30 o
4 5 1 20970.93 21586.25 845.90 o
5 5 1 17573.50 17208.99 898.26 o
6 5 1 6608.95 7198.32 599.97 o
7 5 1 971.60 603.78 243.33 o
8 5 1 5907.14 5956.89 910.01 o
-9 6 1 2430.11 2466.64 1200.38 o
-8 6 1 1787.63 2550.48 648.82 o
-7 6 1 10617.89 10475.66 802.96 o
-3 6 1 25158.30 26470.31 1022.69 o
-2 6 1 3463.82 2815.31 595.50 o
-1 6 1 7687.97 6338.90 355.09 o
0 6 1 10321.53 10175.32 418.72 o
1 6 1 7215.59 6426.25 300.78 o
2 6 1 3364.09 3364.24 279.42 o
3 6 1 25560.46 27956.77 922.58 o
7 6 1 11951.65 11872.22 945.70 o
8 6 1 1690.70 1688.10 764.76 o
-8 7 1 3237.48 2734.15 1319.39 o
-7 7 1 4890.48 4448.33 579.46 o
-6 7 1 7282.66 7214.41 660.79 o
-5 7 1 5883.92 5608.26 508.12 o
-4 7 1 5509.17 5506.86 460.35 o
-3 7 1 1228.88 1294.47 205.46 o
-2 7 1 28920.74 28200.38 940.12 o
2 7 1 28837.73 28336.84 905.98 o
3 7 1 1460.19 1690.26 235.46 o
4 7 1 4598.70 4251.47 433.86 o
5 7 1 5455.55 4924.76 505.37 o
6 7 1 7457.13 7850.16 655.69 o
7 7 1 5046.19 4556.39 741.34 o
8 7 1 2581.21 2443.44 919.41 o
-8 8 1 4590.47 5639.28 1657.32 o
-7 8 1 220.23 189.44 184.65 o
-6 8 1 3019.12 2972.54 413.58 o
-3 8 1 6029.82 5624.09 478.07 o
-2 8 1 16437.06 16570.62 1101.61 o
-1 8 1 1468.91 1530.82 198.49 o
0 8 1 80.29 74.14 35.11 o
1 8 1 1984.40 2290.33 237.35 o
2 8 1 16020.14 16221.36 1428.49 o
3 8 1 5997.57 6144.07 485.20 o
6 8 1 3277.26 3180.68 434.63 o
7 8 1 238.37 266.88 262.27 o
-6 9 1 5088.47 5289.49 565.12 o
-5 9 1 3766.67 3967.91 483.54 o
-4 9 1 4037.48 3881.06 446.65 o
-2 9 1 9884.49 10776.13 721.34 o
-1 9 1 28659.22 30364.10 1139.42 o
0 9 1 8806.67 7621.71 1131.11 o
1 9 1 27210.93 28510.13 1449.14 o
2 9 1 9780.72 9988.19 645.98 o
4 9 1 4264.27 4069.75 464.61 o
5 9 1 3500.41 3757.24 450.96 o
6 9 1 4994.58 5364.79 733.50 o
-7 10 1 8520.06 8738.77 1277.85 o
-6 10 1 5400.89 6601.56 896.79 o
-5 10 1 462.56 818.95 217.30 o
-4 10 1 3693.99 2876.27 404.26 o
-3 10 1 8349.11 7976.73 698.88 o
-2 10 1 4723.12 4610.03 504.03 o
0 10 1 169.64 -53.86 127.76 o
2 10 1 4813.61 4715.80 497.34 o
3 10 1 8242.33 7852.94 643.57 o
4 10 1 4322.36 3885.45 451.93 o
5 10 1 457.95 510.26 212.90 o
6 10 1 5391.06 5514.05 1076.81 o
7 10 1 8170.50 7281.97 1828.98 o
-6 11 1 1956.70 1610.18 814.67 o
-4 11 1 2167.61 2075.37 367.90 o
-3 11 1 7423.97 8513.08 765.76 o
-1 11 1 6976.83 7233.46 1258.33 o
1 11 1 6618.13 4135.51 1036.56 o
3 11 1 7533.53 7832.08 1161.17 o
4 11 1 1953.97 1651.95 334.26 o
6 11 1 2133.70 2384.71 1517.35 o
-3 12 1 565.84 451.43 235.06 o
-2 12 1 5123.47 6611.09 1145.76 o
2 12 1 5021.62 2364.16 866.45 o
3 12 1 496.54 415.43 270.96 o
-3 13 1 2770.41 3304.57 857.42 o
3 13 1 3164.36 1375.11 727.39 o
6 13 1 1689.64 7583.18 3079.46 o
2 0 2 86888.93 100137.30 3637.32 o
4 0 2 337.41 307.88 76.48 o
5 0 2 395.80 470.26 105.34 o
6 0 2 1977.59 1838.14 247.41 o
8 0 2 13.14 -16.70 75.47 o
-8 1 2 1412.52 952.70 451.32 o
-6 1 2 7168.68 6504.25 496.50 o
-5 1 2 30241.61 32585.04 942.78 o
-4 1 2 19755.51 19563.91 649.29 o
-2 1 2 13097.45 11146.53 1126.96 o
2 1 2 13916.91 12774.87 1151.61 o
4 1 2 21326.98 21358.55 675.84 o
5 1 2 26410.20 28160.43 875.40 o
6 1 2 6117.56 5427.34 460.28 o
8 1 2 1163.31 1127.35 581.21 o
-8 2 2 12841.65 12186.85 2305.35 o
-5 2 2 6383.70 6441.96 415.78 o
-3 2 2 16826.52 16146.60 831.87 o
-2 2 2 70902.09 83639.46 5069.97 o
-1 2 2 4620.89 5004.36 730.67 o
2 2 2 71241.33 95047.09 13920.19 o
3 2 2 16790.65 15007.21 803.26 o
5 2 2 6286.95 6616.99 451.30 o
8 2 2 12322.36 13110.60 1522.15 o
9 2 2 2280.99 2011.73 889.53 o
10 2 2 73.10 -0.31 116.97 o
-8 3 2 5565.96 7418.95 2711.93 o
-7 3 2 1051.81 1213.15 295.89 o
-3 3 2 7591.57 8557.96 729.97 o
-2 3 2 16532.51 17074.54 1040.39 o
-1 3 2 25505.29 28380.11 1282.35 o
2 3 2 15819.47 17401.23 1105.80 o
3 3 2 7753.62 7688.18 506.50 o
7 3 2 852.33 792.05 260.56 o
8 3 2 4852.77 6520.82 1353.16 o
9 3 2 3257.24 2723.83 1045.15 o
-9 4 2 4412.13 4353.54 1581.33 o
-7 4 2 15761.55 18090.18 2662.39 o
-6 4 2 2566.76 2972.46 392.50 o
-5 4 2 921.19 1113.31 237.76 o
-4 4 2 1554.30 1465.95 192.49 o
-3 4 2 44535.25 49173.96 1713.98 o
-2 4 2 10280.61 6728.43 974.16 o
-1 4 2 27254.47 26560.86 1229.46 o
0 4 2 21257.21 17046.50 1363.75 o
2 4 2 10111.70 8529.97 680.55 o
3 4 2 47452.01 43881.63 1186.37 o
4 4 2 1545.26 1597.22 228.38 o
5 4 2 868.99 1062.11 208.33 o
6 4 2 2502.07 2829.87 411.30 o
7 4 2 17013.10 22800.86 2023.31 o
9 4 2 4251.99 4590.78 1357.06 o
-8 5 2 248.49 268.25 339.27 o
-7 5 2 520.04 576.34 187.22 o
-6 5 2 4712.98 5495.26 596.06 o
-5 5 2 15734.50 16226.17 936.53 o
-4 5 2 38368.82 36602.01 1428.14 o
-2 5 2 11169.25 10023.75 689.42 o
-1 5 2 20748.25 21292.61 968.87 o
1 5 2 20800.92 17565.17 1094.49 o
2 5 2 10196.44 8948.10 728.53 o
4 5 2 35077.66 31922.10 1379.76 o
5 5 2 15140.42 16011.94 967.63 o
6 5 2 5189.66 6876.54 713.77 o
7 5 2 620.18 823.03 272.36 o
8 5 2 188.75 -5.06 159.30 o
-9 6 2 94.81 151.62 298.41 o
-8 6 2 11362.38 14641.34 1862.31 o
-7 6 2 263.32 152.02 86.80 o
-3 6 2 11027.29 10367.72 733.26 o
-1 6 2 674.83 617.50 138.00 o
0 6 2 59783.75 46572.46 2219.93 o
1 6 2 874.15 809.71 225.93 o
3 6 2 11024.35 10694.30 765.61 o
7 6 2 239.80 588.60 232.87 o
8 6 2 10348.22 11229.51 1971.32 o
-8 7 2 1145.17 1126.16 512.65 o
-6 7 2 8196.96 8253.73 776.78 o
-5 7 2 9169.83 10524.00 743.87 o
-4 7 2 11206.18 11932.02 795.04 o
-2 7 2 10160.02 11058.98 1474.50 o
2 7 2 9530.30 8995.19 638.49 o
4 7 2 10265.61 10748.67 775.93 o
5 7 2 8346.21 8708.25 751.18 o
6 7 2 9531.39 10086.32 992.27 o
8 7 2 1087.28 963.45 594.28 o
-7 8 2 8270.49 8712.48 1351.52 o
-6 8 2 414.32 481.43 183.08 o
-4 8 2 6988.01 14370.72 3209.32 o
-3 8 2 20607.40 22502.03 1184.79 o
-1 8 2 12744.08 10163.96 1053.50 o
0 8 2 41.34 17.03 22.07 o
1 8 2 11575.12 10806.94 822.44 o
3 8 2 20318.11 20266.57 1289.85 o
6 8 2 376.49 620.85 247.42 o
7 8 2 8255.43 8261.87 1629.39 o
-6 9 2 2484.58 3223.84 643.60 o
-5 9 2 10465.94 10790.85 984.49 o
-4 9 2 5712.49 5269.40 747.59 o
-2 9 2 560.23 619.20 188.95 o
-1 9 2 5988.44 5603.28 623.84 o
0 9 2 13136.72 12397.33 1568.06 o
1 9 2 6727.39 7170.92 706.36 o
2 9 2 514.72 472.59 195.28 o
4 9 2 6421.49 6502.03 738.64 o
5 9 2 11428.67 11773.37 1068.18 o
6 9 2 2327.12 2465.91 840.16 o
-7 10 2 352.82 52.85 153.31 o
-6 10 2 2917.02 2688.12 631.94 o
-5 10 2 198.39 1.14 121.55 o
-4 10 2 4201.92 5065.57 592.70 o
-3 10 2 3701.41 3592.85 613.19 o
-2 10 2 20930.47 22558.07 1427.44 o
2 10 2 19040.86 15645.43 6418.83 o
4 10 2 4246.03 4841.66 573.60 o
5 10 2 181.16 374.72 195.78 o
6 10 2 2784.25 3461.24 1061.52 o
7 10 2 328.80 1013.19 789.42 o
-6 11 2 3919.31 4154.37 953.58 o
-5 11 2 3873.43 3690.45 1182.57 o
-4 11 2 6294.29 6865.06 810.91 o
-3 11 2 1033.52 1010.78 264.04 o
-1 11 2 4263.87 5024.39 1316.61 o
3 11 2 1146.46 773.03 370.25 o
4 11 2 6877.23 8602.30 1333.40 o
5 11 2 3519.05 3131.08 1634.27 o
6 11 2 3540.67 3989.86 1195.93 o
-6 12 2 273.42 290.31 359.81 o
-3 12 2 8654.22 11080.31 2184.65 o
-2 12 2 311.12 1001.23 467.66 o
2 12 2 274.31 175.80 236.14 o
3 12 2 8707.56 11922.97 2511.16 o
4 12 2 80.74 -458.32 623.17 o
6 12 2 235.66 337.72 600.26 o
-3 13 2 172.47 95.39 414.34 o
-4 14 2 2292.19 1811.92 932.14 o
3 0 3 79.69 433.47 214.23 o
5 0 3 23349.38 25792.05 1191.41 o
8 0 3 1810.30 1763.23 558.52 o
-8 1 3 2489.37 1665.48 822.72 o
-7 1 3 3362.23 2441.62 893.64 o
-5 1 3 9618.13 9720.62 730.22 o
-3 1 3 58520.57 69806.16 12418.52 o
3 1 3 58355.83 81579.01 25639.23 o
5 1 3 10627.31 10044.41 733.49 o
7 1 3 3602.70 3330.17 766.49 o
8 1 3 1811.08 1002.94 396.63 o
9 1 3 3677.04 1545.88 1261.07 o
-8 2 3 4301.42 4154.93 989.29 o
-7 2 3 10238.65 8778.70 1222.96 o
-3 2 3 40747.82 40911.29 1678.49 o
3 2 3 43729.25 55512.68 15764.08 o
7 2 3 10028.31 8173.92 982.75 o
8 2 3 4441.29 4755.46 1140.71 o
9 2 3 35.76 205.74 287.27 o
-7 3 3 2784.57 2096.64 607.39 o
-6 3 3 8229.41 8528.44 915.91 o
-4 3 3 10373.79 11799.41 942.10 o
3 3 3 3169.39 6664.42 1782.08 o
4 3 3 10210.64 10298.52 1056.63 o
6 3 3 8291.89 7804.31 857.34 o
7 3 3 3181.50 3455.70 703.90 o
9 3 3 1184.31 978.80 626.81 o
-8 4 3 5215.84 6446.02 1669.46 o
-7 4 3 961.49 1407.33 411.59 o
-6 4 3 7623.99 7969.79 900.73 o
-5 4 3 48502.14 52377.93 2652.32 o
-4 4 3 4293.50 5023.89 618.57 o
-3 4 3 2316.23 1936.47 340.58 o
-2 4 3 10371.11 10807.45 961.85 o
3 4 3 2183.57 2242.14 694.97 o
4 4 3 4687.38 4374.39 507.49 o
5 4 3 47968.02 46532.36 1898.65 o
6 4 3 8338.78 7937.51 1128.05 o
7 4 3 775.99 760.57 382.82 o
8 4 3 4892.00 4534.22 1568.42 o
-9 5 3 3100.14 3426.31 1002.32 o
-8 5 3 2860.88 2206.13 1017.06 o
-7 5 3 14269.86 15023.13 1381.30 o
-6 5 3 6746.39 7107.77 1063.04 o
-5 5 3 13141.77 14011.24 1126.30 o
-4 5 3 2245.83 2126.01 494.26 o
-3 5 3 2440.82 2532.54 504.18 o
-2 5 3 24517.22 24043.34 1501.25 o
-1 5 3 12567.25 12284.22 1452.06 o
3 5 3 1488.10 2161.83 587.86 o
4 5 3 2127.42 2575.50 354.51 o
5 5 3 12287.23 12043.41 1307.01 o
6 5 3 6908.22 9030.98 3721.05 o
7 5 3 14468.97 14753.35 1740.56 o
8 5 3 2759.01 2080.52 845.41 o
9 5 3 3104.65 3761.43 1999.09 o
-9 6 3 3358.52 9658.44 2392.99 o
-7 6 3 8807.29 8883.87 1069.68 o
-6 6 3 3633.47 3895.30 656.92 o
-4 6 3 23430.26 21776.96 2156.21 o
-3 6 3 5479.34 6289.37 688.08 o
-1 6 3 6399.58 5343.06 681.57 o
0 6 3 40868.63 38472.84 2554.82 o
3 6 3 6781.39 7621.06 942.22 o
4 6 3 22602.35 21584.81 1694.63 o
6 6 3 4344.98 4446.94 882.14 o
7 6 3 9597.30 11270.27 1361.15 o
-8 7 3 8531.65 10394.71 2269.53 o
-6 7 3 2514.36 2388.75 528.01 o
-5 7 3 5708.26 5746.93 762.04 o
-4 7 3 13282.77 14091.92 1125.90 o
-2 7 3 2119.13 2215.94 392.32 o
-1 7 3 2008.48 1713.02 387.35 o
0 7 3 7927.82 7413.38 719.82 o
1 7 3 2870.64 1906.37 532.65 o
2 7 3 1625.15 3535.87 1235.56 o
4 7 3 12589.79 12355.24 1330.58 o
5 7 3 5305.70 5147.63 910.65 o
6 7 3 2419.87 2493.53 617.59 o
8 7 3 7828.81 8678.35 1874.56 o
-7 8 3 746.58 917.94 631.11 o
-6 8 3 2827.43 3198.81 623.98 o
-5 8 3 3411.57 3068.08 980.58 o
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