#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181878 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105927.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2105927
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.9624
_cell_length_b                   11.2986
_cell_length_c                   12.1596
_exptl_crystal_F_000             992.00
_reflns_d_resolution_high        0.7089
_cod_data_source_file            xk5015cmpd_5_94.0_kbarsup55.hkl
_cod_data_source_block           cmpd_5_94.0_kbar
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' S3PDI8 in P2(1)2(1)2(1) I19 94.0 kbar'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            306.59
_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 38505.71 35809.00 1916.71 o
4 0 0 1040.58 1141.95 359.08 o
6 0 0 188.95 96.53 334.81 o
8 0 0 1527.35 1844.14 693.02 o
1 1 0 118.28 161.61 44.08 o
2 1 0 986.51 716.35 164.63 o
3 1 0 1669.50 1569.18 204.56 o
4 1 0 29207.85 30084.33 1834.76 o
5 1 0 1164.34 1669.98 406.38 o
6 1 0 3708.59 3764.74 587.06 o
7 1 0 6896.21 7161.53 889.64 o
8 1 0 633.36 687.88 292.00 o
9 1 0 541.49 331.21 307.31 o
2 2 0 26924.33 30852.04 766.84 o
3 2 0 20384.26 19626.22 679.22 o
4 2 0 9198.06 9382.58 676.15 o
5 2 0 845.34 802.39 277.70 o
6 2 0 5364.87 5059.63 681.11 o
7 2 0 391.64 335.53 185.38 o
8 2 0 795.24 749.96 353.22 o
9 2 0 5.65 703.86 668.72 o
3 3 0 7356.64 8323.03 579.97 o
4 3 0 2073.25 2355.95 301.14 o
5 3 0 150.60 -11.74 76.71 o
6 3 0 985.86 1115.22 326.45 o
7 3 0 125.19 59.03 240.06 o
8 3 0 6124.04 8217.93 2075.29 o
9 3 0 445.75 135.62 289.96 o
3 4 0 26685.55 32387.02 1716.31 o
4 4 0 20411.01 23595.52 2367.47 o
5 4 0 4592.74 7423.26 1639.50 o
6 4 0 2.21 157.52 230.05 o
7 4 0 612.61 468.32 435.98 o
4 5 0 1927.30 1949.65 497.19 o
5 5 0 5786.35 8449.75 1777.78 o
5 6 0 4882.20 7555.29 1746.50 o
6 6 0 755.81 1029.11 756.28 o
1 0 1 13383.59 12396.31 542.25 o
2 0 1 1349.27 957.32 167.56 o
3 0 1 7591.37 7414.28 564.15 o
4 0 1 4987.00 4688.94 594.61 o
5 0 1 3749.38 3408.44 579.42 o
6 0 1 6022.85 6506.66 773.40 o
7 0 1 2889.56 3553.15 628.84 o
8 0 1 2274.29 1795.02 471.24 o
9 0 1 1504.50 1644.42 693.19 o
-9 1 1 28.63 -70.07 301.32 o
-8 1 1 2190.36 2339.03 539.66 o
-7 1 1 4579.65 3634.59 638.63 o
-6 1 1 788.88 958.19 296.48 o
-5 1 1 14431.87 14073.14 1172.54 o
-4 1 1 21882.25 18746.27 1581.59 o
-3 1 1 3351.16 3886.92 415.36 o
-2 1 1 8777.19 8542.88 430.77 o
-1 1 1 22025.73 20869.34 576.72 o
0 1 1 14123.25 13758.10 459.46 o
1 1 1 21090.27 20957.15 571.64 o
2 1 1 8861.38 9186.26 379.62 o
3 1 1 3623.38 6042.90 754.79 o
4 1 1 21797.59 21255.76 1004.70 o
5 1 1 15148.77 15094.30 1053.60 o
6 1 1 780.32 850.39 320.23 o
7 1 1 4502.68 3662.73 632.13 o
8 1 1 2261.93 2780.35 654.74 o
9 1 1 24.98 84.14 224.71 o
-9 2 1 320.74 149.04 378.17 o
-8 2 1 190.64 344.33 296.14 o
-7 2 1 1745.69 1672.10 418.61 o
-6 2 1 1006.04 805.68 299.47 o
-5 2 1 6507.39 6110.34 771.38 o
-4 2 1 10755.51 10088.10 666.24 o
-3 2 1 22857.58 23473.76 1044.92 o
-2 2 1 335.50 253.22 70.21 o
-1 2 1 6849.26 7019.80 348.08 o
0 2 1 26824.76 27461.54 1033.16 o
1 2 1 6389.56 6463.05 489.14 o
2 2 1 428.67 329.17 115.23 o
3 2 1 23493.93 25325.07 846.03 o
4 2 1 11195.44 11852.10 854.76 o
5 2 1 6576.03 6755.55 641.02 o
6 2 1 858.83 691.71 242.57 o
7 2 1 1682.90 1952.91 453.08 o
8 2 1 211.82 42.85 180.83 o
9 2 1 308.27 171.00 318.79 o
-9 3 1 750.48 485.25 573.33 o
-8 3 1 271.34 129.98 746.85 o
-7 3 1 2449.00 2806.71 786.77 o
-6 3 1 2041.11 1716.75 553.69 o
-5 3 1 4640.43 3640.75 735.47 o
-4 3 1 1578.40 1895.81 234.45 o
-3 3 1 29195.50 34642.52 1237.34 o
-2 3 1 13786.77 15901.10 852.34 o
-1 3 1 93995.61 90488.19 1971.83 o
0 3 1 3226.73 3457.23 630.22 o
2 3 1 13540.95 14316.92 909.37 o
3 3 1 29515.19 32236.78 1532.92 o
4 3 1 1509.93 1586.04 257.62 o
5 3 1 4533.92 4326.75 575.81 o
6 3 1 2086.06 2053.93 502.35 o
7 3 1 2413.88 3001.00 662.90 o
8 3 1 287.54 964.74 687.83 o
-8 4 1 725.59 357.78 433.49 o
-7 4 1 2452.27 2307.46 706.61 o
-6 4 1 3827.87 3876.89 844.21 o
-5 4 1 129.67 58.17 94.49 o
-4 4 1 6603.06 6977.22 659.82 o
-3 4 1 5945.62 6725.42 694.29 o
-2 4 1 15358.60 16396.80 1136.30 o
0 4 1 22866.95 24316.74 1906.09 o
1 4 1 16275.02 16534.57 1574.30 o
2 4 1 15760.54 16771.33 1613.64 o
3 4 1 6002.59 6666.35 1011.87 o
4 4 1 6905.20 6244.88 738.14 o
5 4 1 75.77 82.29 166.38 o
6 4 1 3830.13 4766.36 993.11 o
7 4 1 2720.17 2830.63 1138.48 o
-4 5 1 10049.78 13762.94 1959.34 o
-3 5 1 19312.92 26314.99 2296.65 o
2 5 1 2015.29 1804.43 605.04 o
3 5 1 19500.71 17835.46 1959.25 o
4 5 1 9984.63 10777.75 1461.18 o
5 5 1 11788.61 13648.38 2156.81 o
6 5 1 1547.49 1883.48 921.58 o
-4 6 1 204.12 -367.92 338.14 o
3 6 1 10200.54 12401.48 1878.30 o
4 6 1 228.99 -559.77 398.64 o
2 0 2 90505.09 100622.21 1743.02 o
3 0 2 12641.51 13022.52 584.26 o
4 0 2 1278.54 1237.22 191.40 o
5 0 2 439.28 624.16 247.56 o
6 0 2 847.47 1311.27 343.38 o
7 0 2 691.54 379.71 264.62 o
8 0 2 132.36 170.05 237.48 o
9 0 2 714.59 914.57 728.73 o
-9 1 2 400.89 351.01 313.35 o
-8 1 2 425.94 521.48 277.57 o
-7 1 2 1429.26 1485.88 399.79 o
-6 1 2 1967.42 1768.96 465.08 o
-5 1 2 11400.63 11271.25 1049.11 o
-4 1 2 5335.81 5574.56 650.90 o
-3 1 2 2176.91 1836.15 235.42 o
-2 1 2 8306.72 8333.13 409.37 o
-1 1 2 35732.22 38233.55 796.08 o
0 1 2 11723.51 11715.36 810.44 o
1 1 2 34990.80 36831.83 1021.97 o
2 1 2 8287.72 8511.86 470.39 o
3 1 2 2244.88 2129.42 230.46 o
4 1 2 5824.19 5204.31 415.00 o
5 1 2 11496.14 12031.23 954.58 o
6 1 2 1957.25 1671.92 384.52 o
7 1 2 1537.55 1791.41 504.10 o
8 1 2 450.73 60.10 371.53 o
9 1 2 383.97 -200.92 339.91 o
-9 2 2 873.15 1202.83 607.88 o
-8 2 2 1728.12 1390.34 608.01 o
-7 2 2 1176.20 955.49 469.77 o
-6 2 2 9344.07 10648.17 1419.86 o
-5 2 2 5365.10 5458.86 901.43 o
-4 2 2 22717.74 21012.34 1073.34 o
-3 2 2 16137.24 15597.10 628.91 o
-2 2 2 22496.17 21097.44 838.48 o
-1 2 2 4328.50 4657.34 370.87 o
0 2 2 6724.80 6878.55 355.74 o
1 2 2 4422.84 4698.46 324.11 o
2 2 2 20882.27 20139.09 717.00 o
3 2 2 16325.57 16821.47 989.59 o
4 2 2 22637.65 22790.21 1168.49 o
5 2 2 5487.73 6424.28 702.84 o
6 2 2 9175.05 9883.99 1859.76 o
7 2 2 1239.40 1182.09 410.31 o
8 2 2 1640.06 2112.35 741.60 o
9 2 2 907.18 1321.50 857.09 o
-8 3 2 3057.32 3628.30 1001.22 o
-7 3 2 352.97 275.95 224.57 o
-6 3 2 2494.14 2436.03 683.91 o
-5 3 2 925.82 844.88 465.07 o
-4 3 2 5193.40 5239.72 598.10 o
-3 3 2 3421.14 3363.96 325.67 o
-2 3 2 19552.31 19138.19 768.00 o
-1 3 2 9212.49 8440.21 566.16 o
0 3 2 13961.55 14372.68 605.69 o
1 3 2 8835.88 8393.56 716.65 o
2 3 2 19226.29 19644.86 1009.78 o
3 3 2 3477.43 3697.02 733.84 o
4 3 2 5014.10 5529.13 538.89 o
5 3 2 882.84 743.71 260.78 o
6 3 2 2364.50 3302.38 646.94 o
7 3 2 420.20 1548.28 867.68 o
-8 4 2 310.78 370.56 437.43 o
-7 4 2 1748.08 2018.16 683.56 o
-6 4 2 2893.63 2977.66 759.22 o
-5 4 2 487.81 534.66 289.11 o
-4 4 2 3684.78 3278.00 513.87 o
-3 4 2 14367.55 14598.86 1282.29 o
-2 4 2 10968.94 10839.71 868.96 o
-1 4 2 6775.00 6605.25 505.45 o
0 4 2 22720.63 23649.36 1354.03 o
1 4 2 6168.55 5750.05 672.56 o
2 4 2 11160.39 10446.96 1283.71 o
3 4 2 15252.73 14957.42 1532.38 o
5 4 2 598.38 651.90 324.53 o
6 4 2 3048.80 3203.19 646.29 o
7 4 2 1780.75 2270.48 1057.07 o
-7 5 2 418.87 656.91 569.24 o
-6 5 2 1544.48 1138.99 713.74 o
-5 5 2 3757.02 3430.41 1158.10 o
-4 5 2 22211.43 24601.52 1973.11 o
-3 5 2 1460.25 1747.00 365.21 o
-2 5 2 9464.29 9951.39 751.63 o
-1 5 2 7626.86 8175.31 1089.55 o
0 5 2 17683.52 18029.87 1854.72 o
1 5 2 7139.19 7539.18 1204.08 o
2 5 2 9492.35 9074.45 960.74 o
3 5 2 1459.83 1642.51 581.90 o
4 5 2 21946.58 15399.81 1741.01 o
5 5 2 3451.84 4005.16 1292.38 o
6 5 2 1534.24 1614.11 870.49 o
7 5 2 472.55 273.62 373.88 o
-4 6 2 1346.34 2071.83 764.47 o
-3 6 2 11368.01 15739.91 1748.87 o
0 6 2 57528.87 42884.29 3089.63 o
1 6 2 1899.63 1283.13 541.59 o
2 6 2 34583.99 38243.70 3076.99 o
3 6 2 11257.16 11297.53 1736.79 o
4 6 2 1266.16 1219.30 563.80 o
2 7 2 7567.95 8734.50 1605.70 o
3 7 2 1553.98 1083.07 603.17 o
4 7 2 2230.24 2959.94 1012.25 o
2 0 3 7399.09 8382.03 829.79 o
3 0 3 3099.88 3457.15 389.77 o
4 0 3 2230.27 1792.14 250.74 o
5 0 3 7005.53 7525.50 755.06 o
6 0 3 30.78 132.83 126.56 o
7 0 3 4258.76 3997.53 654.16 o
8 0 3 19.98 -239.44 348.86 o
9 0 3 4792.82 4982.96 1681.32 o
-9 1 3 345.81 -113.97 256.74 o
-8 1 3 838.13 157.55 332.45 o
-7 1 3 95.69 140.68 217.24 o
-6 1 3 1652.56 1859.49 999.66 o
-5 1 3 5163.23 4535.37 824.40 o
-4 1 3 247.36 -130.39 531.61 o
-3 1 3 38741.65 39130.38 1267.89 o
-2 1 3 39538.13 43037.48 1227.07 o
-1 1 3 9035.54 9017.04 513.11 o
0 1 3 2233.64 1671.45 319.47 o
1 1 3 8916.45 8574.38 1036.83 o
2 1 3 39014.48 43139.30 1744.02 o
3 1 3 38454.13 38564.10 1235.77 o
4 1 3 162.39 1485.04 416.99 o
5 1 3 5305.05 4545.77 682.44 o
6 1 3 1625.31 1560.18 435.18 o
7 1 3 141.92 17.33 60.61 o
8 1 3 744.03 788.12 619.86 o
9 1 3 314.08 11.73 80.18 o
-8 2 3 1125.89 2167.07 788.26 o
-7 2 3 1948.56 2335.65 735.26 o
-6 2 3 13399.08 13298.24 1608.59 o
-5 2 3 8641.74 8648.58 1145.60 o
-4 2 3 2469.23 2452.32 412.17 o
-3 2 3 22610.46 22148.24 1078.35 o
-2 2 3 14656.33 14998.57 684.40 o
-1 2 3 13578.11 12556.29 595.57 o
0 2 3 2425.55 2301.01 462.85 o
1 2 3 13497.33 14506.19 746.75 o
2 2 3 14422.86 15247.09 841.83 o
3 2 3 23195.21 22780.79 1750.10 o
4 2 3 2382.53 2656.48 558.03 o
5 2 3 8367.46 9421.76 850.76 o
6 2 3 13403.69 14431.99 1171.69 o
7 2 3 1870.38 1896.43 641.54 o
-8 3 3 881.14 279.58 389.42 o
-7 3 3 228.98 308.55 256.09 o
-6 3 3 1034.38 1600.76 559.34 o
-5 3 3 34.93 95.52 108.95 o
-4 3 3 3680.94 3418.67 413.03 o
-3 3 3 574.98 670.12 164.16 o
-2 3 3 1838.68 1788.27 251.90 o
-1 3 3 93691.50 85244.98 3411.22 o
0 3 3 780.03 813.73 150.55 o
1 3 3 93068.55 86501.30 3473.44 o
2 3 3 1785.68 1960.60 545.73 o
3 3 3 445.00 468.89 136.19 o
4 3 3 3579.24 4105.59 1071.02 o
5 3 3 41.24 230.13 188.60 o
6 3 3 1065.60 1687.66 561.63 o
7 3 3 273.90 462.25 478.68 o
-8 4 3 1266.79 1225.56 825.66 o
-7 4 3 441.08 208.93 324.63 o
-6 4 3 3166.62 3824.33 873.74 o
-5 4 3 15162.14 16241.21 1589.37 o
-4 4 3 822.78 1051.44 287.79 o
-3 4 3 5509.28 4804.04 426.22 o
-2 4 3 6541.03 5866.61 585.49 o
-1 4 3 4382.71 7117.90 1772.62 o
0 4 3 34888.58 28678.69 1735.65 o
1 4 3 4303.70 5616.22 685.19 o
2 4 3 6460.94 5913.06 586.50 o
3 4 3 5308.65 4965.89 709.29 o
4 4 3 856.12 894.20 258.05 o
5 4 3 15238.86 14383.01 2450.85 o
6 4 3 3304.98 4023.91 1346.72 o
-8 5 3 68.58 304.36 419.41 o
-7 5 3 5599.29 6244.83 1823.40 o
-6 5 3 1097.23 918.48 657.15 o
-5 5 3 9695.40 8708.11 1172.71 o
-4 5 3 99.18 3.86 137.63 o
-3 5 3 2523.96 2061.32 415.29 o
-2 5 3 9984.62 9658.71 714.36 o
-1 5 3 5468.84 5254.46 549.95 o
0 5 3 794.09 606.06 156.18 o
1 5 3 5536.67 5169.46 1019.42 o
2 5 3 9738.63 9370.63 1392.48 o
3 5 3 2215.45 1811.49 448.24 o
4 5 3 79.99 -101.36 121.82 o
5 5 3 9232.01 9919.16 2025.76 o
6 5 3 1127.09 763.42 607.93 o
7 5 3 5595.38 6305.74 1858.49 o
-6 6 3 480.64 909.07 682.09 o
-5 6 3 499.36 723.80 563.35 o
-4 6 3 6531.55 7195.83 1139.30 o
-3 6 3 5349.89 6111.07 967.41 o
-2 6 3 3110.33 2685.99 317.79 o
-1 6 3 3007.24 2672.09 520.81 o
0 6 3 17022.36 15449.55 952.34 o
1 6 3 2982.11 2451.41 535.31 o
2 6 3 3136.91 3253.23 899.85 o
3 6 3 5080.07 4292.44 1405.29 o
4 6 3 6657.40 7177.09 1366.40 o
5 6 3 476.37 289.19 365.15 o
6 6 3 519.20 1007.09 728.39 o
-4 7 3 6799.54 7616.49 1805.86 o
-3 7 3 11727.53 11426.22 1435.85 o
-2 7 3 253.60 159.07 154.01 o
-1 7 3 6345.48 6031.86 1287.90 o
0 7 3 2103.73 2041.47 508.86 o
1 7 3 6176.58 4845.25 800.98 o
2 7 3 218.05 201.45 244.30 o
3 7 3 12035.37 13186.51 2064.65 o
4 7 3 6885.01 7915.43 1621.63 o
1 8 3 11484.86 11821.24 1902.22 o
2 8 3 520.58 1031.01 595.19 o
3 8 3 10087.33 13617.56 2313.54 o
4 8 3 1689.18 2183.55 960.73 o
3 0 4 7505.08 8489.66 786.08 o
4 0 4 8719.96 9285.22 810.82 o
5 0 4 103.69 -31.26 196.61 o
6 0 4 8897.00 8549.50 1767.91 o
7 0 4 20.76 239.89 321.53 o
8 0 4 918.11 355.94 418.88 o
-8 1 4 893.82 303.88 396.74 o
-7 1 4 1223.87 1374.58 785.58 o
-6 1 4 1483.54 1969.71 611.50 o
-5 1 4 1684.55 1716.79 513.06 o
-4 1 4 10565.26 9939.48 932.01 o
-3 1 4 4319.62 5653.01 617.32 o
-2 1 4 43040.54 47928.81 3580.11 o
-1 1 4 47426.57 55341.57 3121.37 o
3 1 4 4263.69 5162.23 1043.50 o
4 1 4 10406.01 9344.92 797.86 o
5 1 4 1694.02 1691.34 418.46 o
6 1 4 1503.28 1469.19 370.06 o
7 1 4 1172.75 681.45 364.25 o
8 1 4 938.36 891.69 644.00 o
-8 2 4 557.57 507.82 523.19 o
-7 2 4 1418.85 1785.30 656.84 o
-6 2 4 3087.85 3719.65 863.51 o
-5 2 4 4776.42 5732.31 948.97 o
-4 2 4 6792.28 6312.43 873.95 o
-3 2 4 832.81 987.08 223.09 o
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-1 2 4 8034.34 9264.41 694.80 o
0 2 4 3950.53 4551.23 599.75 o
1 2 4 7643.24 8370.97 829.78 o
2 2 4 26713.21 25968.67 2106.73 o
3 2 4 861.08 1045.03 322.53 o
4 2 4 6639.40 6709.65 667.04 o
5 2 4 4644.26 5842.08 980.65 o
6 2 4 3240.23 3250.05 819.82 o
7 2 4 1339.76 1274.24 776.42 o
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-3 3 4 1373.63 1440.81 283.84 o
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0 3 4 5288.86 4978.65 414.66 o
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2 3 4 21580.20 23111.08 1005.10 o
3 3 4 1463.61 1298.87 243.60 o
4 3 4 605.30 323.47 154.02 o
5 3 4 2570.76 2739.24 668.63 o
6 3 4 2699.22 2908.32 1112.26 o
7 3 4 2920.42 2619.98 1144.37 o
-8 4 4 110.37 475.50 528.37 o
-7 4 4 1228.23 1592.54 910.67 o
-6 4 4 6340.28 7134.05 1780.89 o
-5 4 4 1318.35 1046.47 404.15 o
-4 4 4 1220.52 915.52 200.28 o
-3 4 4 10499.82 9726.72 669.51 o
-2 4 4 7765.41 7258.31 676.87 o
-1 4 4 9813.24 9885.73 726.22 o
0 4 4 55719.06 49704.37 5111.88 o
1 4 4 9846.52 9682.05 715.03 o
2 4 4 7580.71 6979.81 800.98 o
3 4 4 10601.28 10017.85 676.55 o
4 4 4 1327.89 1165.38 387.02 o
6 4 4 6333.13 7313.08 1821.53 o
7 4 4 1161.66 1368.68 852.72 o
-8 5 4 757.57 1178.08 854.41 o
-7 5 4 861.53 1102.05 783.76 o
-6 5 4 2755.56 3653.37 1324.37 o
-5 5 4 3645.42 4493.91 1339.64 o
-4 5 4 14385.21 12708.30 1116.46 o
-3 5 4 1782.44 1614.08 368.65 o
-2 5 4 2560.26 2544.47 423.50 o
-1 5 4 18910.49 16963.75 993.07 o
0 5 4 3731.53 3173.02 292.41 o
1 5 4 18876.18 17894.67 1016.64 o
2 5 4 2658.47 2935.30 453.09 o
3 5 4 1852.36 1800.49 673.10 o
4 5 4 14266.96 12692.21 1327.38 o
5 5 4 3654.05 4156.94 1299.59 o
7 5 4 821.70 818.76 682.15 o
-7 6 4 450.19 634.52 618.75 o
-6 6 4 324.31 710.94 611.46 o
-5 6 4 749.44 696.97 552.11 o
-4 6 4 1149.17 994.98 413.27 o
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