#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181878 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105901.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_2105901
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.9209
_cell_length_b                   11.1125
_cell_length_c                   12.1211
_exptl_crystal_F_000             848.00
_reflns_d_resolution_high        0.7054
_cod_data_source_file            xk5015cmpd_3_71.3_kbarsup29.hkl
_cod_data_source_block           cmpd_3_71.3_kbar
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' s3pdbr10 in P2(1)2(1)2(1) 71.3 kbar I19'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            176.33
_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 13176.74 14204.54 1131.09 o
4 0 0 863.26 935.99 57.43 o
6 0 0 4576.48 4078.50 258.29 o
1 1 0 1232.31 1272.98 50.32 o
2 1 0 1064.36 1019.38 38.33 o
3 1 0 1605.29 1733.40 57.58 o
4 1 0 15747.00 18478.98 473.85 o
5 1 0 1694.66 1868.93 76.66 o
6 1 0 1508.63 1576.80 96.62 o
7 1 0 4938.43 5655.41 355.70 o
0 2 0 175.44 184.15 11.02 o
3 2 0 9224.84 10370.40 268.14 o
4 2 0 9217.95 9661.37 258.63 o
5 2 0 3498.32 4179.79 135.98 o
6 2 0 4731.97 4856.40 267.53 o
7 2 0 2233.04 2606.57 213.12 o
8 2 0 3191.79 2707.12 269.10 o
2 3 0 4993.38 4491.12 124.27 o
3 3 0 4824.01 4905.24 185.65 o
4 3 0 3780.24 4291.57 162.01 o
5 3 0 17.36 21.04 9.15 o
6 3 0 544.32 483.46 53.02 o
7 3 0 4.61 31.73 20.12 o
8 3 0 9186.32 11213.74 749.00 o
9 3 0 2577.69 2437.90 399.61 o
0 4 0 7111.42 6195.08 197.98 o
1 4 0 16352.36 16730.12 544.10 o
2 4 0 10315.13 9977.76 250.71 o
3 4 0 17296.23 18290.65 613.83 o
4 4 0 18361.85 17760.08 562.90 o
5 4 0 2839.49 3521.80 153.44 o
6 4 0 19.48 50.47 16.93 o
7 4 0 129.33 286.02 56.77 o
8 4 0 1583.94 1676.68 190.87 o
9 4 0 1903.91 2842.82 492.00 o
1 5 0 23.42 20.61 3.42 o
2 5 0 24746.15 24480.30 863.15 o
3 5 0 5209.51 5156.63 188.56 o
4 5 0 77.53 134.32 20.80 o
5 5 0 2915.19 3342.29 152.19 o
6 5 0 270.29 293.09 37.54 o
7 5 0 2688.83 4334.32 278.49 o
8 5 0 1076.21 1137.31 156.62 o
9 5 0 1014.58 1290.91 341.89 o
0 6 0 23902.71 23778.44 960.42 o
1 6 0 1066.10 810.58 33.85 o
2 6 0 10917.51 11011.62 284.76 o
3 6 0 985.88 1339.99 61.00 o
4 6 0 1984.89 1848.61 97.76 o
5 6 0 2508.33 2286.62 121.34 o
6 6 0 63.28 110.37 21.49 o
7 6 0 1752.27 2560.17 198.01 o
8 6 0 227.98 120.53 59.10 o
1 7 0 7780.89 7616.22 188.92 o
2 7 0 15629.46 16204.71 431.49 o
3 7 0 3567.92 3461.20 135.59 o
4 7 0 827.83 906.17 65.66 o
5 7 0 740.44 735.71 59.52 o
6 7 0 100.53 122.99 25.48 o
7 7 0 152.58 203.23 46.25 o
8 7 0 492.45 631.20 133.38 o
0 8 0 4134.51 5126.53 179.78 o
1 8 0 688.01 753.90 40.50 o
2 8 0 248.41 209.20 21.46 o
3 8 0 3082.36 3000.97 129.23 o
4 8 0 666.59 800.67 60.36 o
5 8 0 678.90 563.49 53.82 o
6 8 0 22198.01 25165.97 774.97 o
7 8 0 211.21 341.64 70.05 o
8 8 0 1419.14 961.33 591.92 o
1 9 0 5600.89 5592.13 165.62 o
2 9 0 6852.91 6072.64 178.88 o
3 9 0 2182.36 2454.08 117.79 o
4 9 0 5.06 21.99 10.47 o
5 9 0 374.57 464.38 50.80 o
6 9 0 941.39 713.75 72.99 o
7 9 0 5.51 -11.46 16.07 o
0 10 0 3659.48 4361.00 250.31 o
1 10 0 5320.29 5301.55 164.22 o
2 10 0 809.00 858.88 50.92 o
3 10 0 934.99 1007.59 71.61 o
4 10 0 891.82 953.16 72.98 o
5 10 0 5233.88 6448.98 259.35 o
6 10 0 1635.89 1631.10 140.25 o
7 10 0 2791.59 2555.14 344.06 o
1 11 0 153.42 191.25 24.50 o
2 11 0 7341.00 7642.27 260.51 o
3 11 0 2678.57 2255.70 120.77 o
4 11 0 354.65 352.10 44.20 o
5 11 0 205.57 186.80 57.06 o
6 11 0 88.15 140.34 42.80 o
7 11 0 1870.71 1635.44 337.37 o
0 12 0 573.53 476.79 74.14 o
1 12 0 356.54 263.73 37.55 o
2 12 0 8940.45 10300.76 465.04 o
3 12 0 2158.89 1686.20 121.16 o
4 12 0 4512.26 4944.63 302.41 o
5 12 0 558.38 394.98 74.16 o
6 12 0 2660.96 2448.45 276.01 o
1 13 0 3827.41 3830.24 199.68 o
2 13 0 622.62 762.15 115.51 o
3 13 0 496.13 399.11 85.16 o
4 13 0 3036.46 2531.16 321.33 o
5 13 0 621.39 568.04 133.06 o
0 14 0 1848.02 3583.22 395.44 o
1 14 0 1992.99 1968.59 287.46 o
2 14 0 149.44 221.22 81.59 o
3 14 0 47.08 60.03 39.42 o
4 14 0 1040.56 944.59 169.40 o
1 15 0 61.58 91.85 52.54 o
2 15 0 456.42 489.82 162.11 o
2 0 1 703.75 677.76 46.95 o
3 0 1 5328.99 6426.62 201.83 o
4 0 1 6397.31 6248.88 170.33 o
5 0 1 3848.83 3694.93 135.30 o
6 0 1 6910.15 7938.91 380.08 o
7 0 1 770.42 701.12 108.15 o
-7 1 1 10043.09 9801.84 1155.70 o
-6 1 1 1596.59 1707.07 143.97 o
-5 1 1 19229.88 19739.84 609.35 o
-4 1 1 16532.12 18025.88 509.32 o
-3 1 1 465.24 405.28 32.46 o
-2 1 1 2772.13 3536.27 137.89 o
-1 1 1 17139.83 20020.75 1603.73 o
2 1 1 2566.09 2742.39 181.40 o
3 1 1 756.15 709.30 35.18 o
4 1 1 16469.95 18171.31 587.12 o
5 1 1 22555.88 23322.73 766.63 o
6 1 1 1579.78 1853.28 149.95 o
7 1 1 8987.44 10149.16 962.06 o
-8 2 1 139.21 228.03 108.97 o
-7 2 1 2296.34 2340.43 206.41 o
-6 2 1 256.41 346.10 60.47 o
-5 2 1 2501.31 2502.40 108.92 o
-4 2 1 8074.52 9059.73 275.81 o
-3 2 1 11193.63 12468.56 386.42 o
-2 2 1 1375.42 1463.20 59.23 o
-1 2 1 4606.31 5444.41 211.46 o
1 2 1 3815.99 4252.28 165.49 o
2 2 1 1672.88 1802.70 77.96 o
3 2 1 12784.22 13578.22 410.89 o
4 2 1 8774.84 10356.94 362.18 o
5 2 1 2300.46 2312.46 105.63 o
6 2 1 139.43 172.21 40.96 o
7 2 1 2174.84 2829.13 291.81 o
8 2 1 212.66 416.02 149.59 o
-8 3 1 439.51 387.91 89.36 o
-7 3 1 1010.25 1708.13 212.35 o
-6 3 1 3583.59 4716.63 262.36 o
-5 3 1 4884.56 5230.85 197.45 o
-4 3 1 2359.42 2452.60 89.11 o
-3 3 1 25194.34 26524.76 1066.16 o
-2 3 1 13934.96 13412.09 443.09 o
0 3 1 4502.67 4760.93 138.27 o
2 3 1 13105.03 13312.63 444.27 o
3 3 1 25579.11 26375.27 1261.99 o
4 3 1 2077.47 2254.45 92.70 o
5 3 1 5037.42 5593.35 290.06 o
6 3 1 3631.36 4549.27 353.19 o
7 3 1 915.43 2126.23 275.91 o
8 3 1 449.40 432.69 119.43 o
9 3 1 1630.96 892.04 273.99 o
-9 4 1 843.66 2270.52 579.95 o
-8 4 1 1723.03 3772.62 441.69 o
-7 4 1 3038.64 4014.73 416.22 o
-6 4 1 3048.28 3782.56 226.76 o
-5 4 1 3003.32 3182.00 154.29 o
-4 4 1 8340.36 8552.56 293.54 o
-3 4 1 599.77 601.22 32.33 o
-2 4 1 9340.72 8929.79 342.43 o
-1 4 1 14692.12 14280.63 384.03 o
0 4 1 8019.03 8062.23 240.77 o
1 4 1 14153.62 13069.82 359.85 o
2 4 1 10335.04 9852.98 308.03 o
3 4 1 532.89 509.98 28.17 o
4 4 1 9369.09 9799.32 274.94 o
5 4 1 2992.20 3293.33 146.50 o
6 4 1 3272.05 3931.80 219.55 o
7 4 1 3491.74 4767.56 481.84 o
8 4 1 1381.60 2548.09 327.17 o
9 4 1 1009.21 2231.99 549.06 o
-9 5 1 2005.34 6111.26 1246.04 o
-8 5 1 1583.51 2714.35 765.59 o
-7 5 1 2112.13 2355.71 217.42 o
-6 5 1 1013.59 1125.50 98.38 o
-5 5 1 10502.07 10429.53 379.09 o
-4 5 1 7552.12 6933.79 254.13 o
-3 5 1 18126.32 17207.31 467.71 o
-2 5 1 88.85 92.44 9.85 o
-1 5 1 762.83 736.96 36.69 o
0 5 1 1851.70 1918.60 75.26 o
1 5 1 922.89 777.72 48.61 o
2 5 1 217.73 197.77 14.78 o
3 5 1 18559.41 17987.56 466.24 o
4 5 1 7474.52 7178.63 238.83 o
5 5 1 9359.66 9802.86 347.48 o
6 5 1 926.02 1057.55 87.01 o
7 5 1 2875.46 3444.73 299.94 o
8 5 1 1563.13 3002.59 493.46 o
9 5 1 2077.76 4753.65 904.56 o
-9 6 1 1576.74 6240.17 1224.52 o
-8 6 1 55.93 89.75 52.82 o
-7 6 1 2335.46 2601.13 229.16 o
-6 6 1 6505.02 7602.19 473.51 o
-5 6 1 2619.21 2979.61 143.02 o
-4 6 1 825.85 738.18 55.52 o
-3 6 1 15702.43 15315.74 432.36 o
-2 6 1 4968.90 4761.69 135.26 o
-1 6 1 2099.62 2173.22 66.85 o
0 6 1 873.06 917.85 40.38 o
1 6 1 1805.60 1939.41 62.47 o
2 6 1 4992.51 4643.72 121.73 o
3 6 1 17786.38 17593.83 462.96 o
4 6 1 885.80 769.64 53.54 o
5 6 1 2444.40 2708.66 133.90 o
6 6 1 6341.42 7516.25 322.18 o
7 6 1 2854.07 2923.28 253.42 o
8 6 1 68.43 133.09 93.36 o
-8 7 1 1914.02 3110.69 355.05 o
-7 7 1 4182.39 5075.76 404.44 o
-6 7 1 849.76 899.38 84.58 o
-5 7 1 3000.40 2508.91 132.64 o
-4 7 1 1992.70 2245.72 114.87 o
-3 7 1 253.98 211.37 24.84 o
-2 7 1 14217.56 13870.42 374.41 o
-1 7 1 14617.75 14751.43 344.49 o
0 7 1 248.67 287.23 21.03 o
1 7 1 16839.25 16223.84 375.71 o
2 7 1 13205.10 13445.27 329.77 o
3 7 1 548.91 463.45 36.23 o
4 7 1 1422.95 1645.84 88.15 o
5 7 1 2867.85 2387.63 127.80 o
6 7 1 883.51 989.53 87.53 o
7 7 1 4521.23 4480.58 386.15 o
8 7 1 1422.27 2247.13 386.90 o
-8 8 1 1385.86 1329.29 287.76 o
-7 8 1 615.37 784.72 118.35 o
-6 8 1 62.66 30.26 13.86 o
-5 8 1 8876.33 9223.56 348.17 o
-4 8 1 580.78 552.54 56.82 o
-3 8 1 5371.20 5475.52 199.33 o
-2 8 1 5313.37 5060.52 164.38 o
-1 8 1 345.49 380.49 27.15 o
0 8 1 293.74 273.68 22.31 o
1 8 1 465.15 450.65 29.56 o
2 8 1 5596.05 5545.94 168.25 o
3 8 1 6400.54 6488.00 214.62 o
4 8 1 629.21 542.75 48.15 o
5 8 1 8362.01 9015.07 364.70 o
6 8 1 23.15 4.93 19.65 o
7 8 1 599.13 652.94 141.63 o
-7 9 1 639.54 559.47 98.45 o
-6 9 1 2910.55 3456.00 217.08 o
-5 9 1 1577.91 1748.15 123.13 o
-4 9 1 1029.67 1152.65 82.72 o
-3 9 1 317.41 430.06 48.77 o
-2 9 1 5518.11 5015.72 169.33 o
-1 9 1 17245.14 18142.71 463.57 o
0 9 1 2966.83 3098.13 105.78 o
1 9 1 16321.91 16653.96 424.46 o
2 9 1 5994.77 5726.98 186.68 o
3 9 1 422.04 512.19 45.09 o
4 9 1 1506.19 1571.44 97.59 o
5 9 1 1782.63 1912.75 126.70 o
6 9 1 2880.40 3446.50 191.02 o
7 9 1 563.88 438.40 94.16 o
-7 10 1 2284.34 2303.18 266.06 o
-6 10 1 3751.21 3660.12 261.07 o
-5 10 1 64.16 23.98 14.98 o
-4 10 1 1778.82 1865.76 114.46 o
-3 10 1 3375.10 3257.86 158.73 o
-2 10 1 1872.04 1879.00 101.67 o
-1 10 1 437.77 360.20 36.92 o
0 10 1 37.31 22.83 7.11 o
1 10 1 491.81 444.56 40.36 o
2 10 1 1698.14 1743.95 84.82 o
3 10 1 3155.29 3024.15 147.45 o
4 10 1 2022.84 1928.76 114.20 o
5 10 1 57.49 33.91 18.99 o
6 10 1 3994.03 3723.33 316.79 o
7 10 1 1907.12 2733.30 875.57 o
-7 11 1 2561.60 2158.05 376.62 o
-6 11 1 1081.33 1176.95 135.52 o
-5 11 1 2553.87 2748.11 215.05 o
-4 11 1 778.51 931.50 87.79 o
-3 11 1 5969.07 6626.33 271.53 o
-2 11 1 1581.28 1253.06 81.58 o
-1 11 1 3723.88 3859.09 150.30 o
0 11 1 2349.70 2658.39 141.68 o
1 11 1 3687.82 3595.88 150.36 o
2 11 1 1572.44 1440.93 94.82 o
3 11 1 5503.16 6155.56 274.13 o
4 11 1 821.39 1043.25 91.06 o
5 11 1 2572.20 2806.25 252.60 o
6 11 1 1055.05 1044.40 147.03 o
7 11 1 1634.60 1571.90 331.14 o
-6 12 1 1506.25 1709.90 225.95 o
-5 12 1 579.39 685.11 99.09 o
-4 12 1 421.69 390.09 72.29 o
-3 12 1 142.88 155.69 38.29 o
-2 12 1 1532.16 1371.18 107.19 o
-1 12 1 746.68 786.81 73.75 o
0 12 1 2696.20 2478.89 156.46 o
1 12 1 718.64 783.43 72.19 o
2 12 1 1361.73 1345.07 95.08 o
3 12 1 101.63 148.03 34.65 o
4 12 1 414.87 443.21 73.31 o
5 12 1 581.06 752.47 120.12 o
6 12 1 1178.32 1386.57 297.74 o
-5 13 1 2508.72 2815.04 292.09 o
-4 13 1 513.00 448.49 78.42 o
-3 13 1 3376.97 3231.58 239.24 o
-2 13 1 2324.53 2283.71 233.21 o
-1 13 1 2309.82 2369.96 156.11 o
0 13 1 885.88 933.80 92.52 o
1 13 1 3431.08 3763.45 210.65 o
2 13 1 2183.66 2350.94 186.41 o
3 13 1 2983.51 3034.33 221.93 o
4 13 1 735.80 584.92 105.21 o
5 13 1 2327.40 1429.56 523.40 o
-4 14 1 498.21 328.76 90.20 o
-3 14 1 2757.29 2362.01 392.81 o
-2 14 1 304.44 433.02 116.34 o
-1 14 1 2023.23 2036.14 193.59 o
0 14 1 2818.42 2759.61 206.06 o
1 14 1 2365.06 1974.01 322.65 o
2 14 1 328.71 363.21 102.29 o
3 14 1 2233.72 2033.42 259.03 o
4 14 1 483.33 271.78 152.97 o
-2 15 1 70.51 66.04 57.60 o
-1 15 1 1916.94 2270.39 305.05 o
0 15 1 756.14 826.47 122.85 o
1 15 1 2020.70 2037.22 278.59 o
2 15 1 13.23 101.48 71.64 o
3 0 2 15006.42 15228.53 861.38 o
4 0 2 1809.39 1261.24 90.33 o
5 0 2 726.61 845.37 65.53 o
6 0 2 165.37 414.65 65.91 o
7 0 2 1462.36 1650.38 268.66 o
-6 1 2 1063.28 1157.11 187.89 o
-5 1 2 8848.86 9868.29 476.92 o
-4 1 2 2152.40 2346.22 140.69 o
-3 1 2 2477.84 2423.65 310.36 o
3 1 2 2576.67 2417.39 251.73 o
4 1 2 2979.48 2842.84 230.83 o
5 1 2 8345.86 9898.71 499.50 o
6 1 2 827.39 1067.92 143.02 o
7 1 2 2835.46 4375.02 390.63 o
-8 2 2 5679.73 10458.44 1235.45 o
-7 2 2 653.37 1279.18 292.53 o
-6 2 2 11899.58 12021.31 1117.16 o
-5 2 2 3190.49 3446.79 163.37 o
-4 2 2 16257.08 15970.58 667.07 o
-3 2 2 8323.99 8990.38 446.22 o
2 2 2 20059.21 13388.45 1083.87 o
3 2 2 8689.56 7540.52 463.65 o
4 2 2 17643.11 17670.90 1027.83 o
5 2 2 3236.94 3676.67 205.85 o
6 2 2 11717.57 15534.78 1019.14 o
7 2 2 778.75 1520.09 212.32 o
8 2 2 4572.26 7957.90 993.91 o
-7 3 2 897.47 1405.59 305.89 o
-6 3 2 3844.13 4247.34 436.67 o
-5 3 2 1557.59 1646.48 103.21 o
-4 3 2 7846.94 8145.28 458.00 o
-3 3 2 3039.64 2952.63 221.88 o
-2 3 2 14161.05 14750.53 2107.41 o
1 3 2 7647.24 8712.90 741.94 o
2 3 2 13042.64 12745.96 695.60 o
3 3 2 3046.87 2730.57 167.40 o
4 3 2 7022.52 7771.90 497.87 o
5 3 2 1399.89 1554.47 113.79 o
6 3 2 3410.98 3904.22 447.38 o
7 3 2 1086.26 2018.85 340.48 o
8 3 2 2155.00 4541.08 1036.79 o
-8 4 2 1544.90 2683.14 638.41 o
-7 4 2 3879.25 5594.15 697.21 o
-6 4 2 3079.99 2882.38 331.72 o
-5 4 2 423.12 505.44 57.07 o
-4 4 2 3875.35 2989.89 239.54 o
-3 4 2 11242.14 11801.61 533.05 o
-2 4 2 7017.26 7086.55 357.57 o
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0 4 2 11696.66 11807.36 906.76 o
1 4 2 7778.09 7324.42 339.99 o
2 4 2 7509.72 7180.54 314.52 o
3 4 2 13908.21 12722.30 480.44 o
4 4 2 4259.10 3808.13 197.37 o
5 4 2 319.51 442.30 56.02 o
6 4 2 3480.16 3594.28 308.97 o
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0 5 2 22790.20 21659.16 1123.20 o
1 5 2 7401.44 7663.11 337.92 o
2 5 2 2866.27 2738.22 143.84 o
3 5 2 475.29 376.32 35.80 o
4 5 2 13276.21 11467.18 451.42 o
5 5 2 4673.53 5166.18 244.79 o
6 5 2 1926.47 1938.72 240.41 o
7 5 2 1351.04 1947.61 239.69 o
8 5 2 977.19 2110.57 308.35 o
9 5 2 151.27 872.56 553.63 o
-8 6 2 2852.83 7469.76 1039.72 o
-7 6 2 358.74 505.69 104.10 o
-6 6 2 529.18 579.89 74.63 o
-5 6 2 905.92 634.11 70.02 o
-4 6 2 3740.86 3320.07 187.04 o
-3 6 2 7895.58 7059.25 246.23 o
-2 6 2 27576.83 24012.67 1092.75 o
-1 6 2 902.46 889.58 73.10 o
0 6 2 30517.15 29043.33 2404.25 o
1 6 2 625.30 646.27 57.26 o
2 6 2 31091.15 27370.65 1685.60 o
3 6 2 7535.38 6368.78 287.94 o
4 6 2 3050.64 2739.60 133.71 o
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6 6 2 515.42 561.75 117.31 o
7 6 2 302.70 524.32 111.20 o
8 6 2 3216.62 4268.40 598.54 o
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-3 7 2 891.13 789.66 59.38 o
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0 7 2 2857.59 2544.99 133.63 o
1 7 2 13082.53 12934.93 504.40 o
2 7 2 5413.95 5366.76 263.04 o
3 7 2 844.21 824.17 61.48 o
4 7 2 1787.62 1637.31 108.98 o
5 7 2 3291.11 3164.48 176.71 o
6 7 2 4221.55 4624.13 634.28 o
7 7 2 3931.89 4005.67 674.89 o
8 7 2 833.13 786.29 195.28 o
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