#------------------------------------------------------------------------------
#$Date: 2017-07-25 12:53:02 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199206 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242245.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2242245
_cell_angle_alpha                90.000
_cell_angle_beta                 111.098
_cell_angle_gamma                90.000
_cell_length_a                   7.4736
_cell_length_b                   10.8091
_cell_length_c                   9.4065
_exptl_crystal_F_000             1184.00
_reflns_d_resolution_high        0.6972
_cod_data_source_file            hb7677Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' sad_a.res in P2(1)/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            562.87
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
2 0 0 152214.08 143314.30 3853.94 o
4 0 0 7273.55 7043.30 458.14 o
6 0 0 7687.71 7394.99 470.49 o
8 0 0 39262.82 40110.25 2564.95 o
1 1 0 1377.80 1388.83 46.40 o
2 1 0 140517.81 135596.55 2695.52 o
3 1 0 48809.40 49033.61 937.44 o
4 1 0 1491.46 1348.50 117.03 o
5 1 0 22145.61 21184.39 648.54 o
6 1 0 19497.95 18895.67 837.87 o
7 1 0 4055.40 4341.53 305.13 o
8 1 0 1489.62 1152.58 347.13 o
9 1 0 2513.08 2118.71 468.31 o
0 2 0 14844.44 14582.97 384.16 o
1 2 0 12301.52 12487.23 228.61 o
2 2 0 34998.66 33773.45 595.08 o
3 2 0 3992.63 4314.47 128.39 o
4 2 0 58874.20 57019.43 1259.05 o
5 2 0 3397.53 3736.51 181.17 o
6 2 0 6123.42 6387.07 300.95 o
7 2 0 289.33 532.56 239.79 o
8 2 0 1068.45 640.96 303.44 o
9 2 0 3896.92 3004.54 557.77 o
1 3 0 1059.24 974.97 62.15 o
2 3 0 40053.94 39833.78 710.39 o
3 3 0 2056.57 1826.19 83.62 o
4 3 0 8496.66 8310.68 250.71 o
5 3 0 12521.69 12399.94 543.84 o
6 3 0 4361.73 4396.33 248.20 o
7 3 0 34311.73 34009.52 1406.81 o
8 3 0 13554.34 14515.72 1083.99 o
9 3 0 8918.37 11471.35 901.38 o
0 4 0 65445.70 63693.11 1610.00 o
1 4 0 7375.22 7599.94 178.13 o
2 4 0 9978.21 11020.07 243.71 o
3 4 0 61160.81 61572.69 1350.12 o
4 4 0 59497.14 58733.23 1456.64 o
5 4 0 35779.74 34467.68 928.96 o
6 4 0 101.20 -90.17 153.33 o
7 4 0 94.73 185.91 261.45 o
8 4 0 13589.18 13997.06 779.33 o
9 4 0 4592.48 4933.63 698.45 o
1 5 0 34259.65 35139.69 719.30 o
2 5 0 60811.29 60567.08 1330.25 o
3 5 0 21950.88 21764.36 567.93 o
4 5 0 10675.95 11061.67 316.13 o
5 5 0 21.93 -12.93 90.33 o
6 5 0 95443.19 100508.59 3067.61 o
7 5 0 62.35 368.64 279.70 o
8 5 0 11051.89 11011.23 764.19 o
9 5 0 5287.21 5469.86 684.72 o
0 6 0 47116.97 47096.27 1435.68 o
1 6 0 102167.95 100093.37 2296.65 o
2 6 0 43.90 35.60 77.74 o
3 6 0 17934.67 17984.37 456.73 o
4 6 0 59211.16 60534.55 1474.16 o
5 6 0 15803.58 16331.58 556.85 o
6 6 0 3309.53 3212.44 320.47 o
7 6 0 16596.16 16246.85 943.40 o
8 6 0 6515.88 5180.37 554.42 o
9 6 0 102.48 333.27 411.40 o
1 7 0 90.66 109.28 78.46 o
2 7 0 15123.55 14912.85 453.16 o
3 7 0 99.10 142.52 91.38 o
4 7 0 10809.55 11244.89 368.27 o
5 7 0 189.85 169.54 129.41 o
6 7 0 357.90 203.70 285.42 o
7 7 0 7204.53 7437.81 576.86 o
8 7 0 1424.23 1075.00 416.49 o
0 8 0 1769.47 1956.89 147.89 o
1 8 0 64062.60 63626.79 1600.19 o
2 8 0 9155.60 9424.90 354.31 o
3 8 0 4347.16 4306.92 214.11 o
4 8 0 6445.20 6459.05 287.00 o
5 8 0 59.05 -122.39 169.04 o
6 8 0 215.27 -70.06 248.05 o
7 8 0 2171.69 2487.90 414.38 o
8 8 0 371.44 -28.87 410.03 o
1 9 0 29322.01 28999.96 857.98 o
2 9 0 25663.84 25113.26 761.77 o
3 9 0 39286.47 39175.70 1119.28 o
4 9 0 2413.84 2092.24 239.04 o
5 9 0 101.88 104.60 192.15 o
6 9 0 553.23 280.98 279.74 o
7 9 0 56.01 -51.30 326.84 o
8 9 0 5391.35 4966.24 653.18 o
0 10 0 62943.74 64559.91 2634.36 o
1 10 0 7083.16 7186.15 344.41 o
2 10 0 12660.64 12332.23 498.49 o
3 10 0 22482.33 22629.07 719.52 o
4 10 0 3430.51 3685.33 279.38 o
5 10 0 12418.64 12295.84 600.02 o
6 10 0 752.93 550.94 290.45 o
7 10 0 5385.24 5796.59 583.35 o
1 11 0 2797.90 2810.91 270.60 o
2 11 0 8810.79 9226.36 414.54 o
3 11 0 126.76 -170.62 170.62 o
4 11 0 36.81 -63.29 223.28 o
5 11 0 22207.68 23868.44 1045.60 o
6 11 0 9115.44 9300.11 667.28 o
7 11 0 10698.63 11687.83 1341.17 o
0 12 0 6249.15 6191.62 545.32 o
1 12 0 2399.28 2430.42 278.06 o
2 12 0 10882.47 11096.20 566.13 o
3 12 0 2646.06 2471.10 246.31 o
4 12 0 16438.67 16276.43 752.52 o
5 12 0 257.87 274.99 288.72 o
6 12 0 7836.57 8048.55 637.76 o
1 13 0 1851.14 1427.83 282.90 o
2 13 0 219.99 -106.43 222.60 o
3 13 0 448.38 504.05 261.21 o
4 13 0 8.89 288.37 322.12 o
5 13 0 7319.62 6128.09 483.45 o
0 14 0 4841.97 3903.66 590.02 o
1 14 0 2600.01 1802.94 375.93 o
2 14 0 6645.48 6183.69 498.90 o
3 14 0 15456.95 15323.73 770.51 o
4 14 0 5100.36 5400.97 745.92 o
1 15 0 10185.82 10040.51 821.89 o
2 15 0 86.50 -283.01 335.19 o
-9 0 1 7714.40 9183.55 1088.45 o
-7 0 1 23307.62 25716.73 1179.94 o
-5 0 1 47198.00 45299.55 1488.18 o
-3 0 1 2689.20 2566.78 121.01 o
-1 0 1 70267.38 47126.24 1348.94 o
1 0 1 1694.31 1773.12 91.02 o
3 0 1 27845.85 27647.34 827.33 o
5 0 1 24533.97 22963.24 1378.30 o
7 0 1 90123.23 94367.75 4089.43 o
9 0 1 12642.73 13089.11 1301.88 o
-10 1 1 7.95 -311.69 440.97 o
-9 1 1 861.34 956.15 442.56 o
-8 1 1 230.25 181.75 325.26 o
-7 1 1 295.88 348.36 155.44 o
-6 1 1 47372.98 49979.96 1360.57 o
-5 1 1 7513.09 7460.20 246.57 o
-4 1 1 153760.41 151304.73 3152.84 o
-3 1 1 63322.90 61079.53 1117.58 o
-2 1 1 18352.56 18288.68 343.82 o
-1 1 1 3164.36 3393.35 95.90 o
0 1 1 943.29 1041.51 47.89 o
1 1 1 25978.19 25322.57 472.52 o
2 1 1 62410.75 62680.53 1258.85 o
3 1 1 6274.47 6099.57 175.19 o
4 1 1 33414.46 32441.66 798.10 o
5 1 1 48103.80 45953.75 1342.20 o
6 1 1 308.06 257.28 135.60 o
7 1 1 301.91 358.14 189.62 o
8 1 1 6139.51 6831.03 553.66 o
9 1 1 10349.79 10824.46 871.00 o
-10 2 1 4794.94 4955.23 750.13 o
-9 2 1 10209.07 11299.01 828.99 o
-8 2 1 9896.61 10353.04 908.71 o
-7 2 1 3251.75 2592.68 262.55 o
-6 2 1 55496.88 58777.29 1523.77 o
-5 2 1 1705.52 1980.18 129.65 o
-4 2 1 33804.76 32499.93 668.68 o
-3 2 1 13241.12 13078.37 273.71 o
-2 2 1 164483.77 153858.62 2812.28 o
-1 2 1 2560.18 2555.42 90.93 o
0 2 1 56.34 24.65 47.16 o
1 2 1 26136.96 26406.71 480.40 o
2 2 1 9339.37 8852.88 188.40 o
3 2 1 45291.55 44346.93 969.62 o
4 2 1 45021.66 43462.11 1091.04 o
5 2 1 9336.88 9115.62 319.71 o
6 2 1 48062.21 48878.32 1619.36 o
7 2 1 1796.77 1762.88 343.19 o
8 2 1 1721.24 1820.54 333.74 o
9 2 1 7087.76 7468.79 737.92 o
-10 3 1 3014.55 3545.35 1127.58 o
-9 3 1 1765.85 1463.78 461.72 o
-8 3 1 33979.89 37064.21 1542.79 o
-7 3 1 4501.36 4814.97 396.45 o
-6 3 1 249.22 328.48 157.97 o
-5 3 1 775.57 750.62 95.90 o
-4 3 1 15672.08 16154.79 397.24 o
-3 3 1 30013.79 30142.17 622.26 o
-2 3 1 91551.20 88735.91 1606.75 o
-1 3 1 63957.38 63722.73 1179.39 o
0 3 1 241563.78 229319.48 4351.92 o
1 3 1 17454.17 16897.14 329.23 o
2 3 1 1100.47 1010.82 65.62 o
3 3 1 8474.46 8371.45 219.22 o
4 3 1 14756.43 14044.91 371.35 o
5 3 1 15838.84 15364.33 507.92 o
6 3 1 3062.60 3084.10 230.17 o
7 3 1 2697.30 2363.53 326.12 o
8 3 1 6898.46 7107.49 528.85 o
9 3 1 1502.52 2230.15 500.60 o
-9 4 1 736.77 1007.72 564.58 o
-8 4 1 629.70 660.14 312.72 o
-7 4 1 1170.87 1000.55 229.29 o
-6 4 1 4258.00 4554.44 275.04 o
-5 4 1 4515.47 4465.48 222.74 o
-4 4 1 5233.73 5269.10 192.05 o
-3 4 1 9942.60 9903.97 266.20 o
-2 4 1 51302.88 52020.05 959.84 o
-1 4 1 1559.18 1640.36 77.04 o
0 4 1 3765.25 3413.11 106.17 o
1 4 1 7189.58 7020.20 166.14 o
2 4 1 102965.66 101782.89 1993.52 o
3 4 1 87115.62 85464.59 1968.35 o
4 4 1 27060.70 26846.60 708.49 o
5 4 1 13551.75 12805.53 455.83 o
6 4 1 1236.17 1474.81 190.42 o
7 4 1 2152.82 2258.75 327.10 o
8 4 1 5296.10 4546.88 455.29 o
9 4 1 541.10 1180.54 503.88 o
-9 5 1 5886.26 4690.34 653.44 o
-8 5 1 118.73 60.33 286.54 o
-7 5 1 19230.09 19869.31 1010.85 o
-6 5 1 186.22 348.72 173.52 o
-5 5 1 10448.58 10844.39 341.94 o
-4 5 1 2289.90 2231.04 127.78 o
-3 5 1 1952.47 2033.69 107.53 o
-2 5 1 8799.21 9297.22 245.78 o
-1 5 1 68723.27 69126.58 1401.43 o
0 5 1 417.70 451.68 63.75 o
1 5 1 180817.17 177846.66 3924.53 o
2 5 1 733.93 839.11 74.09 o
3 5 1 16794.15 16975.77 420.59 o
4 5 1 12897.56 12816.67 387.55 o
5 5 1 18885.33 18137.90 662.03 o
6 5 1 6725.95 6031.40 336.81 o
7 5 1 241.20 564.34 332.43 o
8 5 1 292.40 602.19 377.14 o
9 5 1 4873.02 2879.88 634.48 o
-9 6 1 1318.91 1343.84 457.42 o
-8 6 1 2573.99 3029.23 488.99 o
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0 6 1 21558.25 22440.42 544.98 o
1 6 1 9385.76 9481.24 298.03 o
2 6 1 29645.77 29064.33 712.71 o
3 6 1 28304.89 29046.26 718.12 o
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6 6 1 12625.65 12059.26 574.53 o
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1 7 1 2285.12 2233.71 152.85 o
2 7 1 1145.80 1155.57 139.53 o
3 7 1 34423.45 35485.35 929.32 o
4 7 1 5207.84 5483.36 247.51 o
5 7 1 6940.51 6828.41 345.79 o
6 7 1 3718.74 4283.44 409.67 o
7 7 1 5231.16 5202.89 560.81 o
8 7 1 1595.51 1772.19 448.40 o
-8 8 1 13466.84 15044.01 1126.12 o
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-6 8 1 35099.72 37564.62 1430.45 o
-5 8 1 773.32 868.55 174.99 o
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-3 8 1 21133.92 20979.96 580.26 o
-2 8 1 24256.79 25257.19 700.95 o
-1 8 1 3705.15 3792.27 174.78 o
0 8 1 858.56 806.95 100.77 o
1 8 1 3024.67 3470.79 208.36 o
2 8 1 14097.75 13851.49 454.50 o
3 8 1 9957.19 10250.11 378.99 o
4 8 1 7110.67 6512.87 317.94 o
5 8 1 23909.62 23843.71 819.39 o
6 8 1 29684.91 31108.25 1344.61 o
7 8 1 2450.63 2175.76 436.31 o
8 8 1 5314.61 4758.75 574.57 o
-8 9 1 976.13 843.89 449.76 o
-7 9 1 1137.37 1172.38 383.20 o
-6 9 1 4560.99 4268.69 382.87 o
-5 9 1 310.97 285.13 199.33 o
-4 9 1 41899.09 41518.23 1236.59 o
-3 9 1 10368.73 11054.14 397.25 o
-2 9 1 18621.54 18673.62 566.01 o
-1 9 1 21465.48 21598.72 602.84 o
0 9 1 440.95 464.14 96.85 o
1 9 1 481.26 350.20 142.50 o
2 9 1 2955.09 3020.22 211.82 o
3 9 1 115.72 1.24 148.78 o
4 9 1 39041.98 38840.34 1294.17 o
5 9 1 10058.91 10230.68 550.52 o
6 9 1 8274.96 8305.09 588.26 o
7 9 1 511.88 421.44 405.46 o
-7 10 1 6098.06 6238.44 565.59 o
-6 10 1 732.14 580.93 288.85 o
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-4 10 1 2536.10 2167.45 241.83 o
-3 10 1 1992.90 2029.78 217.75 o
-2 10 1 2332.06 2007.95 185.17 o
-1 10 1 18924.36 19677.66 621.72 o
0 10 1 1874.35 1903.53 279.75 o
1 10 1 4122.64 4272.40 266.64 o
2 10 1 17066.90 17206.47 567.62 o
3 10 1 75.54 14.32 167.28 o
4 10 1 24186.04 25459.11 878.13 o
5 10 1 11311.41 10071.41 561.28 o
6 10 1 146.79 -195.07 303.85 o
7 10 1 25916.05 25876.06 1375.97 o
-7 11 1 889.84 228.35 395.22 o
-6 11 1 13612.69 13705.87 809.46 o
-5 11 1 11269.68 11488.20 718.57 o
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-3 11 1 3974.35 3581.71 277.82 o
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0 11 1 12925.28 13267.28 539.91 o
1 11 1 15476.32 15927.60 601.98 o
2 11 1 26949.74 29558.88 945.58 o
3 11 1 2690.63 2545.85 244.36 o
4 11 1 1261.74 1212.74 263.78 o
5 11 1 3497.66 3554.65 370.26 o
6 11 1 2099.59 1339.95 381.01 o
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0 12 1 2186.47 1871.73 281.47 o
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5 13 1 54.13 115.03 423.45 o
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-1 14 1 58.31 -261.08 261.08 o
0 14 1 304.94 -182.95 266.08 o
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1 2 2 176086.58 168650.36 3138.06 o
2 2 2 5425.54 5706.17 147.06 o
3 2 2 2467.66 2666.79 117.24 o
4 2 2 8661.43 7932.24 277.00 o
5 2 2 53624.14 50934.12 1387.86 o
6 2 2 10.41 202.21 179.70 o
7 2 2 2932.60 2436.90 320.24 o
8 2 2 6162.30 5767.26 491.69 o
9 2 2 6800.57 6305.22 818.47 o
-10 3 2 1793.41 1272.16 557.17 o
-9 3 2 1384.63 1218.47 454.09 o
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-7 3 2 11682.75 13004.02 621.52 o
-6 3 2 727.58 713.82 112.82 o
-5 3 2 32285.47 33880.32 939.58 o
-4 3 2 5102.67 5275.38 222.37 o
-3 3 2 44294.95 44050.73 892.88 o
-2 3 2 21120.30 21269.99 451.95 o
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0 3 2 22819.20 22361.74 444.18 o
1 3 2 3422.18 3587.83 100.93 o
2 3 2 10602.62 11007.10 265.87 o
3 3 2 31533.39 31493.14 757.20 o
4 3 2 2684.38 2953.10 156.26 o
5 3 2 30628.38 29876.90 901.21 o
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