data_2105926
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.9924
_cell_length_b                   11.3913
_cell_length_c                   12.2078
_exptl_crystal_F_000             992.00
_reflns_d_resolution_high        0.7106
_cod_data_source_file            xk5015cmpd_5_79.4_kbarsup54.hkl
_cod_data_source_block           cmpd_5_79.4_kbar
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' S3PDI7 in P2(1)2(1)2(1) I19 79.4 kbar'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            312.02
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
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
2 0 0 37484.23 39219.69 778.95 o
4 0 0 1056.87 1189.88 154.34 o
6 0 0 71.91 -37.73 143.08 o
8 0 0 1497.00 1142.56 488.26 o
1 1 0 148.16 137.13 22.76 o
2 1 0 782.67 657.83 66.34 o
3 1 0 1436.62 1667.00 93.14 o
4 1 0 27799.15 30047.06 574.19 o
5 1 0 1506.23 1528.68 149.85 o
6 1 0 3554.40 3626.66 272.95 o
7 1 0 7150.56 8580.76 422.12 o
8 1 0 713.42 888.04 186.25 o
9 1 0 661.44 786.91 247.69 o
2 2 0 28230.05 33233.17 635.65 o
3 2 0 20605.84 20213.59 451.73 o
4 2 0 10251.83 10351.55 354.24 o
5 2 0 895.03 858.61 136.77 o
6 2 0 6036.00 5754.78 343.26 o
7 2 0 311.27 -49.27 90.18 o
8 2 0 921.88 1070.63 183.32 o
9 2 0 24.36 -181.66 197.47 o
2 3 0 2687.81 2185.98 301.22 o
3 3 0 7280.60 8533.58 337.10 o
4 3 0 2590.31 2556.72 148.64 o
5 3 0 144.59 252.20 103.98 o
6 3 0 1052.77 1783.09 212.49 o
7 3 0 82.28 125.89 134.62 o
8 3 0 7515.30 8124.53 708.00 o
9 3 0 581.21 164.32 423.75 o
3 4 0 27021.17 31395.72 954.80 o
4 4 0 22383.97 23453.58 1247.04 o
5 4 0 4779.60 5649.68 536.84 o
6 4 0 50.33 -8.83 91.20 o
7 4 0 436.77 530.58 187.47 o
8 4 0 160.01 -6.25 205.57 o
9 4 0 2300.60 1942.32 685.35 o
4 5 0 1522.88 1436.41 239.43 o
5 5 0 6150.54 6799.41 841.49 o
6 5 0 1150.87 1494.38 323.06 o
8 5 0 364.57 313.20 315.97 o
5 6 0 4652.79 5337.91 761.35 o
6 6 0 957.02 1374.95 453.31 o
7 6 0 660.63 2754.47 694.66 o
1 0 1 13650.74 14493.51 431.94 o
2 0 1 1492.15 1124.80 95.59 o
3 0 1 8328.68 9613.05 282.05 o
4 0 1 5386.01 4913.64 234.02 o
5 0 1 3697.51 3521.56 243.24 o
6 0 1 6500.06 6856.43 373.56 o
7 0 1 3108.90 6462.81 783.79 o
8 0 1 2127.45 2169.14 311.81 o
9 0 1 1672.93 1193.20 309.40 o
-9 1 1 2.13 389.75 234.57 o
-8 1 1 2411.43 2384.96 241.64 o
-7 1 1 5323.69 7640.36 1024.98 o
-6 1 1 821.19 1050.60 141.19 o
-5 1 1 16174.92 15516.60 507.08 o
-4 1 1 22042.93 21443.86 510.08 o
-3 1 1 3319.80 4009.57 373.46 o
-2 1 1 9091.66 9922.26 223.41 o
-1 1 1 22822.61 23456.40 301.67 o
0 1 1 14879.58 14053.25 408.06 o
1 1 1 21864.36 22552.75 512.28 o
2 1 1 9182.55 9503.36 181.58 o
3 1 1 3515.96 5836.33 445.85 o
4 1 1 22032.60 21835.95 491.21 o
5 1 1 17068.26 16451.32 450.87 o
6 1 1 804.56 859.11 138.71 o
7 1 1 5156.68 9041.83 1825.96 o
8 1 1 2490.58 2700.10 303.39 o
9 1 1 0.93 750.93 302.35 o
-9 2 1 473.92 600.69 224.29 o
-8 2 1 203.51 2.44 94.55 o
-7 2 1 1683.73 1585.87 202.29 o
-6 2 1 1003.39 1060.08 155.23 o
-5 2 1 6042.91 6085.41 318.98 o
-4 2 1 11378.01 10761.21 348.97 o
-3 2 1 23076.72 23331.12 420.13 o
-2 2 1 348.52 278.22 38.03 o
-1 2 1 7169.47 7254.48 214.10 o
0 2 1 28047.34 30869.19 467.28 o
1 2 1 6684.70 6732.19 264.23 o
2 2 1 448.60 396.88 48.20 o
3 2 1 23721.27 24428.22 593.56 o
4 2 1 11830.17 11694.07 316.88 o
5 2 1 6095.86 5802.76 311.72 o
6 2 1 867.84 876.28 141.18 o
7 2 1 1630.27 1701.95 229.38 o
8 2 1 232.90 -135.12 191.46 o
9 2 1 453.77 924.18 334.31 o
-9 3 1 784.09 856.74 339.31 o
-8 3 1 215.00 -76.01 109.92 o
-7 3 1 2666.16 3035.02 305.10 o
-6 3 1 2084.45 3042.42 580.53 o
-5 3 1 4905.48 4489.68 343.12 o
-4 3 1 1829.89 1966.99 169.38 o
-3 3 1 30551.37 33273.62 552.36 o
-2 3 1 13822.86 14618.94 414.69 o
0 3 1 3614.55 3984.90 288.14 o
1 3 1 95727.51 98273.02 1988.57 o
2 3 1 13536.17 14423.49 541.40 o
3 3 1 30858.20 33461.95 1013.70 o
4 3 1 1752.93 1907.45 165.47 o
5 3 1 4790.72 4560.00 258.93 o
6 3 1 2119.74 3779.57 854.19 o
7 3 1 2598.71 3050.17 343.21 o
8 3 1 227.73 121.84 161.64 o
9 3 1 748.34 499.14 374.60 o
-8 4 1 848.73 870.23 254.02 o
-7 4 1 2401.65 2283.24 348.45 o
-6 4 1 4054.41 4149.78 366.63 o
-5 4 1 148.17 121.44 82.81 o
-4 4 1 7016.35 7000.96 297.60 o
-3 4 1 6083.27 5983.70 369.03 o
-2 4 1 15058.81 13731.59 719.52 o
0 4 1 23772.90 24518.63 1194.16 o
1 4 1 17335.97 17133.90 975.48 o
2 4 1 15431.95 16279.74 940.43 o
3 4 1 6065.65 6350.44 587.98 o
4 4 1 7332.11 7400.92 403.88 o
5 4 1 94.11 226.43 129.47 o
6 4 1 4061.15 4069.59 419.52 o
7 4 1 2660.81 2811.31 423.42 o
8 4 1 800.30 367.53 317.08 o
9 4 1 378.46 266.47 310.56 o
-7 5 1 1465.16 1311.64 343.18 o
-6 5 1 1318.77 1335.27 307.09 o
-5 5 1 13117.65 14946.67 1234.52 o
-4 5 1 10665.20 12017.01 961.30 o
-3 5 1 20733.26 23620.48 1171.24 o
2 5 1 1994.69 1839.62 366.97 o
3 5 1 20929.72 18783.90 1160.62 o
4 5 1 10642.80 10568.43 859.84 o
5 5 1 12935.53 13277.54 823.05 o
6 5 1 1256.95 1290.26 418.43 o
7 5 1 1521.97 1381.33 483.48 o
-6 6 1 3892.14 6036.50 920.69 o
-4 6 1 184.37 263.62 182.22 o
3 6 1 11905.26 12666.97 1076.11 o
4 6 1 217.02 1521.70 390.27 o
1 0 2 10714.17 9042.71 546.94 o
2 0 2 90793.62 106143.95 1527.39 o
3 0 2 12329.09 13268.79 345.29 o
4 0 2 1146.06 1232.84 155.02 o
5 0 2 581.59 804.74 121.50 o
6 0 2 1238.06 1140.09 175.75 o
7 0 2 896.40 -121.65 335.66 o
8 0 2 130.81 -21.00 100.76 o
9 0 2 689.57 759.20 300.99 o
-9 1 2 296.21 50.75 151.19 o
-8 1 2 226.07 85.74 122.98 o
-7 1 2 1531.54 1352.46 174.76 o
-6 1 2 1641.79 1737.38 192.89 o
-5 1 2 12133.41 12137.58 495.27 o
-4 1 2 5306.63 5511.96 298.01 o
-3 1 2 2296.63 2145.49 122.97 o
-2 1 2 8363.72 8503.88 224.63 o
-1 1 2 36026.87 39492.36 523.55 o
0 1 2 12219.98 12215.72 338.61 o
1 1 2 35303.50 38247.37 726.58 o
2 1 2 8307.52 8763.94 233.25 o
3 1 2 2379.49 2241.54 133.79 o
4 1 2 5771.15 5443.00 235.93 o
5 1 2 12223.57 12274.91 454.09 o
6 1 2 1621.72 1528.24 182.25 o
7 1 2 1632.15 1361.20 209.45 o
8 1 2 240.35 248.90 152.34 o
9 1 2 282.77 830.46 312.53 o
-9 2 2 925.73 839.36 326.80 o
-8 2 2 1928.55 2070.10 353.47 o
-7 2 2 1261.88 1081.32 190.67 o
-6 2 2 9438.90 9786.33 495.26 o
-5 2 2 5311.19 5685.58 381.70 o
-4 2 2 23356.20 22413.16 498.36 o
-3 2 2 16659.52 17051.99 367.57 o
-2 2 2 22664.38 23548.16 454.47 o
-1 2 2 4547.65 4975.66 163.96 o
0 2 2 7197.27 7726.40 257.90 o
1 2 2 4666.63 5116.00 165.55 o
2 2 2 21043.32 21155.84 317.04 o
3 2 2 16870.59 17242.38 327.26 o
4 2 2 23294.18 23304.24 448.55 o
5 2 2 5423.02 5868.17 313.02 o
6 2 2 9292.03 9527.57 487.55 o
7 2 2 1343.37 1198.01 219.94 o
8 2 2 1844.36 2004.62 356.67 o
9 2 2 953.80 1284.49 373.67 o
-9 3 2 223.08 2816.31 723.62 o
-8 3 2 3066.74 3552.44 356.21 o
-7 3 2 372.87 392.62 121.75 o
-6 3 2 2828.52 2965.52 309.80 o
-5 3 2 1104.10 1612.33 221.87 o
-4 3 2 5681.19 5485.42 287.40 o
-3 3 2 3769.14 3645.87 171.82 o
-2 3 2 19720.24 21090.96 330.09 o
-1 3 2 10054.50 9241.04 275.89 o
0 3 2 14126.65 14995.55 534.18 o
1 3 2 9653.50 9318.24 372.69 o
2 3 2 19314.87 21078.60 454.43 o
3 3 2 3835.67 3802.11 195.59 o
4 3 2 5488.42 5788.96 221.25 o
5 3 2 1071.10 2087.11 178.09 o
6 3 2 2671.60 2484.50 248.31 o
7 3 2 438.39 840.49 189.71 o
9 3 2 233.93 304.68 307.83 o
-8 4 2 380.79 214.61 247.20 o
-7 4 2 2427.26 2658.23 291.05 o
-6 4 2 3245.14 2952.99 356.85 o
-5 4 2 453.54 523.28 126.55 o
-4 4 2 4094.99 3590.83 215.95 o
-3 4 2 16109.39 16203.57 457.13 o
-2 4 2 11419.01 11113.90 306.24 o
-1 4 2 6684.20 6334.17 294.51 o
0 4 2 24877.96 25748.15 695.62 o
1 4 2 6024.33 5721.85 330.92 o
2 4 2 11621.59 11671.58 962.63 o
3 4 2 17039.96 17960.16 571.24 o
4 4 2 4189.12 4014.63 359.62 o
5 4 2 549.12 517.73 107.34 o
6 4 2 3418.71 3467.96 460.75 o
7 4 2 2474.75 2493.13 437.85 o
8 4 2 377.43 76.20 202.58 o
-6 5 2 1364.55 1174.11 297.73 o
-5 5 2 4391.20 3943.09 720.75 o
-4 5 2 24735.59 23812.20 711.36 o
-3 5 2 1637.57 1676.51 178.72 o
-2 5 2 9275.50 8551.03 312.34 o
-1 5 2 8005.87 8568.60 558.94 o
0 5 2 20604.22 19254.71 816.56 o
1 5 2 7490.81 8231.56 533.77 o
2 5 2 9323.82 9186.01 574.03 o
3 5 2 1630.63 1906.14 382.03 o
4 5 2 24495.00 22918.41 1337.55 o
5 5 2 4054.98 4331.25 656.13 o
6 5 2 1391.16 1250.29 441.12 o
7 5 2 699.68 803.64 384.67 o
-4 6 2 1520.28 1405.36 249.24 o
-3 6 2 10756.54 10991.50 759.54 o
-1 6 2 1986.32 1566.44 384.83 o
0 6 2 67927.74 45040.52 1968.27 o
1 6 2 1753.92 1479.79 361.90 o
2 6 2 38323.54 41207.21 1894.91 o
3 6 2 10654.55 10922.04 999.54 o
4 6 2 1413.94 1619.82 396.48 o
-4 7 2 2410.56 1497.02 431.39 o
-3 7 2 1667.49 3318.57 448.83 o
2 7 2 8830.16 9650.17 1007.55 o
3 7 2 1571.77 1660.06 441.11 o
4 7 2 2280.00 2139.08 503.45 o
4 8 2 8585.37 10415.25 1194.92 o
2 0 3 7274.26 8238.91 482.21 o
3 0 3 4235.66 4259.95 249.19 o
4 0 3 2627.71 2450.49 151.36 o
5 0 3 8143.69 8239.58 444.68 o
6 0 3 46.91 209.10 87.91 o
7 0 3 4762.97 4539.41 367.32 o
8 0 3 6.83 351.94 170.67 o
9 0 3 5165.63 5243.67 713.28 o
-9 1 3 518.47 543.25 262.94 o
-8 1 3 850.05 929.83 217.79 o
-7 1 3 203.39 271.02 144.89 o
-6 1 3 1548.15 2016.44 366.18 o
-5 1 3 5673.17 5345.86 436.17 o
-4 1 3 406.84 -100.45 342.05 o
-3 1 3 41116.33 40414.86 749.92 o
-2 1 3 39934.63 43433.72 719.08 o
-1 1 3 9212.18 9572.08 310.84 o
0 1 3 2644.27 2063.15 215.69 o
1 1 3 9060.35 10266.31 713.85 o
2 1 3 39353.14 46902.66 1113.55 o
3 1 3 40959.41 41985.26 1503.50 o
4 1 3 256.89 206.78 73.63 o
5 1 3 5712.50 5525.21 383.15 o
6 1 3 1513.56 2168.63 433.37 o
7 1 3 276.50 146.99 138.95 o
8 1 3 754.64 910.06 214.18 o
9 1 3 462.76 -75.08 158.17 o
-9 2 3 252.11 390.66 539.16 o
-8 2 3 1213.98 1589.35 323.16 o
-7 2 3 1910.11 1987.61 277.14 o
-6 2 3 14654.36 14083.87 700.70 o
-5 2 3 7897.88 8635.51 836.42 o
-4 2 3 2780.54 2238.12 366.45 o
-3 2 3 22669.76 21742.69 496.04 o
-2 2 3 14973.97 15888.08 413.94 o
-1 2 3 13808.92 13482.47 478.85 o
0 2 3 2906.78 3055.94 130.79 o
1 2 3 13747.73 14077.30 384.90 o
2 2 3 14720.78 15918.19 358.58 o
3 2 3 23286.94 24019.00 521.17 o
4 2 3 2676.63 2552.72 203.18 o
5 2 3 7679.82 9342.18 506.45 o
6 2 3 14610.11 14329.67 601.23 o
7 2 3 1854.97 1743.16 232.76 o
8 2 3 1167.67 1298.37 493.71 o
9 2 3 278.81 685.25 395.57 o
-9 3 3 56.15 130.69 245.41 o
-8 3 3 1072.23 448.72 185.08 o
-7 3 3 328.84 16.25 167.84 o
-6 3 3 1094.33 1162.12 202.39 o
-5 3 3 7.56 -258.34 129.17 o
-4 3 3 3833.02 3765.16 198.34 o
-3 3 3 650.05 671.23 87.96 o
-2 3 3 2115.70 1292.02 309.63 o
-1 3 3 97353.84 99208.52 2123.10 o
0 3 3 773.12 933.11 55.25 o
1 3 3 96805.66 92879.81 2205.50 o
2 3 3 2057.34 1709.36 155.77 o
3 3 3 480.20 500.01 66.95 o
4 3 3 3744.75 3640.98 230.70 o
5 3 3 13.69 188.43 118.23 o
6 3 3 1132.15 1073.39 188.75 o
7 3 3 382.72 293.51 176.68 o
8 3 3 1040.22 826.64 395.25 o
-8 4 3 1208.51 1219.79 345.47 o
-7 4 3 324.79 -7.17 444.37 o
-6 4 3 3687.02 3716.91 349.35 o
-5 4 3 16688.53 16174.67 738.77 o
-4 4 3 1085.88 1010.45 118.89 o
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-2 4 3 6606.87 5843.26 204.12 o
0 4 3 37862.06 32993.96 1166.37 o
1 4 3 4835.21 9128.12 716.00 o
2 4 3 6573.21 6374.51 259.91 o
3 4 3 5469.01 4848.00 229.68 o
4 4 3 1110.60 1199.60 116.17 o
5 4 3 16798.37 16976.77 828.86 o
6 4 3 3823.75 4342.80 789.07 o
7 4 3 282.35 930.91 418.13 o
-8 5 3 25.73 -394.79 327.05 o
-7 5 3 6733.74 6552.99 724.96 o
-6 5 3 1458.41 1045.53 290.85 o
-5 5 3 10912.40 10487.08 532.59 o
-4 5 3 175.45 37.36 81.35 o
-3 5 3 2533.88 2360.96 160.35 o
-2 5 3 11213.71 11087.32 373.07 o
-1 5 3 6540.80 6058.25 313.29 o
0 5 3 600.61 510.18 83.17 o
1 5 3 6632.74 6186.54 389.31 o
2 5 3 10992.07 11293.21 647.85 o
3 5 3 2213.41 2403.48 222.45 o
4 5 3 127.42 205.13 76.96 o
5 5 3 10385.80 9785.82 1183.34 o
6 5 3 1485.32 811.97 375.27 o
7 5 3 6668.76 6681.61 1056.32 o
-5 6 3 571.35 555.91 313.57 o
-4 6 3 7424.49 7808.00 539.90 o
-3 6 3 6511.37 6771.16 351.21 o
-2 6 3 3840.82 2554.76 472.52 o
-1 6 3 3333.23 3009.54 277.32 o
0 6 3 18664.02 18057.22 608.12 o
1 6 3 3302.52 2943.42 355.60 o
2 6 3 3858.95 3387.56 389.94 o
3 6 3 6187.25 6917.19 571.00 o
4 6 3 7562.59 7877.84 867.50 o
5 6 3 553.13 445.07 191.33 o
6 6 3 740.35 1491.97 506.13 o
-4 7 3 7922.26 7949.11 712.17 o
-3 7 3 13837.46 13906.13 738.48 o
-2 7 3 335.05 414.13 162.96 o
-1 7 3 7145.58 6570.21 835.36 o
0 7 3 2896.18 3062.28 390.92 o
1 7 3 7002.60 6564.18 571.21 o
2 7 3 318.49 199.89 177.28 o
3 7 3 14197.33 14539.63 1270.43 o
4 7 3 7944.08 8447.30 981.52 o
-4 8 3 1936.69 4222.32 767.56 o
-3 8 3 11847.02 11309.27 1225.84 o
1 8 3 13547.98 13662.19 1266.70 o
2 8 3 930.12 1763.80 477.72 o
3 8 3 11623.92 12593.20 1281.71 o
4 8 3 2082.46 2093.46 545.86 o
3 0 4 8264.04 8879.76 586.88 o
4 0 4 9460.50 9568.70 479.98 o
5 0 4 102.96 -12.08 64.51 o
6 0 4 9202.03 9506.73 551.65 o
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8 0 4 833.63 1545.97 381.90 o
9 0 4 111.11 1133.22 941.75 o
-9 1 4 205.44 756.79 423.24 o
-8 1 4 1097.06 1917.29 444.36 o
-7 1 4 1180.18 1156.01 308.43 o
-6 1 4 1614.73 1484.98 228.14 o
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3 1 4 5485.68 6271.84 691.07 o
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-9 2 4 1645.83 1210.34 521.08 o
-8 2 4 612.63 186.54 357.34 o
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-4 2 4 7788.02 7131.65 375.90 o
-3 2 4 796.19 923.50 123.63 o
-2 2 4 28705.63 26974.28 526.10 o
-1 2 4 9366.23 9353.66 397.86 o
0 2 4 5258.88 4940.68 373.86 o
1 2 4 8893.74 9712.83 438.67 o
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3 2 4 801.01 1102.19 138.81 o
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5 2 4 4826.09 5357.81 380.14 o
6 2 4 4208.57 3782.41 412.80 o
7 2 4 1994.37 2010.74 322.22 o
8 2 4 649.68 286.48 264.00 o
-9 3 4 182.52 -486.42 364.98 o
-8 3 4 811.67 1191.71 348.87 o
-7 3 4 2815.74 2992.03 499.55 o
-6 3 4 2784.15 2514.60 349.22 o
-5 3 4 2668.13 3062.64 342.89 o
-4 3 4 689.29 665.47 109.73 o
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2 3 4 25944.94 26333.68 521.12 o
3 3 4 1363.68 1630.15 126.64 o
4 3 4 682.03 710.52 102.15 o
5 3 4 2615.18 2631.03 315.33 o
6 3 4 2927.23 3116.09 499.38 o
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-6 4 4 7827.17 8035.83 758.30 o
-5 4 4 1644.50 1455.15 243.15 o
-4 4 4 1480.23 1348.76 141.37 o
-3 4 4 11911.38 11061.91 382.46 o
-2 4 4 8288.93 7863.64 299.62 o
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0 4 4 57784.70 52982.54 1354.33 o
1 4 4 11010.97 11609.66 333.89 o
2 4 4 8134.90 8121.31 303.81 o
3 4 4 12029.60 11238.17 332.93 o
4 4 4 1600.54 1647.87 174.89 o
5 4 4 1591.24 1414.33 301.05 o
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7 4 4 1178.50 1891.52 583.67 o
-8 5 4 932.77 1050.93 336.68 o
-7 5 4 979.25 1049.47 388.58 o
-6 5 4 2893.69 3042.64 481.73 o
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