#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:56:05 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181897 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/97/2239749.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_2239749
_cell_angle_alpha                90.000
_cell_angle_beta                 101.042
_cell_angle_gamma                90.000
_cell_length_a                   8.9653
_cell_length_b                   9.2113
_cell_length_c                   12.8052
_exptl_crystal_F_000             1808.00
_reflns_d_resolution_high        0.6986
_cod_data_source_file            hb0004Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' twin4 in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            849.62
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
1 0 0 108.96 302.12 92.70 o
2 0 0 25352.34 25093.60 703.71 o
3 0 0 1124.66 1218.45 218.51 o
4 0 0 2729.42 3140.80 293.71 o
5 0 0 6019.87 4868.78 389.99 o
6 0 0 6236.89 7209.64 507.45 o
7 0 0 449.39 838.52 399.94 o
8 0 0 408833.47 381567.84 8411.25 o
9 0 0 2244.45 2177.36 997.33 o
10 0 0 12378.06 14165.41 1023.58 o
11 0 0 1605.73 4116.88 1106.53 o
12 0 0 619.81 831.53 687.82 o
1 1 0 76337.20 77509.10 1268.80 o
2 1 0 698.68 633.43 116.34 o
3 1 0 109147.35 116335.41 1677.77 o
4 1 0 1784.64 1674.71 154.52 o
5 1 0 46074.40 43979.71 805.44 o
6 1 0 1421.42 1663.34 231.02 o
7 1 0 23690.76 22192.69 614.75 o
8 1 0 385.73 71.12 445.21 o
9 1 0 17136.50 16339.03 719.18 o
10 1 0 3426.94 3278.91 781.32 o
11 1 0 23584.97 23801.40 936.72 o
12 1 0 2786.83 3529.65 885.45 o
0 2 0 39616.05 41073.64 783.28 o
1 2 0 186.80 336.55 90.06 o
2 2 0 383561.72 384436.50 5730.99 o
3 2 0 435.02 580.86 116.68 o
4 2 0 9122.91 9040.55 360.36 o
5 2 0 1888.35 2151.83 190.84 o
6 2 0 201767.77 192707.39 2806.42 o
7 2 0 4057.32 4306.99 424.60 o
8 2 0 4228.40 3447.48 404.50 o
9 2 0 663.13 933.30 558.54 o
10 2 0 64516.34 63675.79 1672.57 o
11 2 0 3221.65 1414.98 978.44 o
12 2 0 1938.14 2412.11 536.69 o
1 3 0 22958.53 24043.46 464.00 o
2 3 0 632.44 707.90 119.90 o
3 3 0 87779.74 91276.05 1503.39 o
4 3 0 1949.00 2245.52 170.38 o
5 3 0 62615.43 62357.30 1136.00 o
6 3 0 119.64 513.39 241.71 o
7 3 0 12085.60 10724.51 535.54 o
8 3 0 3898.51 3493.49 533.48 o
9 3 0 1621.78 1972.08 435.29 o
10 3 0 262.76 451.94 540.93 o
11 3 0 9788.24 9557.68 794.66 o
12 3 0 1077.80 805.69 617.89 o
0 4 0 5956.54 7378.60 291.11 o
1 4 0 171.59 228.46 95.91 o
2 4 0 4190.46 4913.73 261.85 o
3 4 0 245.78 199.97 122.63 o
4 4 0 721853.88 728447.75 11604.33 o
5 4 0 806.86 1311.79 216.79 o
6 4 0 6017.18 5528.94 377.61 o
7 4 0 1757.76 2272.77 501.80 o
8 4 0 918.73 1561.22 420.86 o
9 4 0 4465.97 5068.92 752.98 o
10 4 0 940.89 775.88 455.17 o
11 4 0 107.65 902.37 669.40 o
12 4 0 112970.95 114932.41 6845.19 o
1 5 0 150066.05 151059.81 1945.47 o
2 5 0 327.73 433.67 137.15 o
3 5 0 17166.89 16613.50 457.04 o
4 5 0 304.35 766.84 189.76 o
5 5 0 10616.55 11147.38 410.67 o
6 5 0 2393.33 2286.71 352.75 o
7 5 0 71372.00 69728.54 1431.69 o
8 5 0 490.14 988.38 478.15 o
9 5 0 25948.29 24042.22 1017.11 o
10 5 0 2761.01 2746.89 604.59 o
11 5 0 4633.92 5285.61 731.26 o
0 6 0 2862.28 2737.98 256.53 o
1 6 0 66.27 147.95 123.20 o
2 6 0 134886.67 130324.52 1888.79 o
3 6 0 2056.86 2007.65 232.33 o
4 6 0 11312.25 12483.50 517.70 o
5 6 0 112.82 415.73 229.24 o
6 6 0 65818.23 67471.59 1687.06 o
7 6 0 1673.63 1436.86 483.33 o
8 6 0 1996.47 2866.98 594.31 o
9 6 0 190.61 611.19 404.06 o
10 6 0 29118.59 28640.92 1535.55 o
11 6 0 1983.78 1380.68 538.40 o
1 7 0 74329.66 74622.99 1194.74 o
2 7 0 1295.11 1339.41 263.69 o
3 7 0 7.33 465.76 199.86 o
4 7 0 1467.47 1452.92 307.60 o
5 7 0 0.00 597.95 322.50 o
6 7 0 466.93 636.21 446.87 o
7 7 0 28872.96 26171.33 1031.29 o
8 7 0 1348.87 1650.21 426.12 o
9 7 0 20451.57 19507.12 1091.56 o
10 7 0 60.21 307.99 387.79 o
0 8 0 302102.41 297301.69 6056.12 o
1 8 0 2318.28 2345.99 357.45 o
2 8 0 6990.36 8010.75 476.81 o
3 8 0 1090.05 1249.27 333.32 o
4 8 0 1635.93 2343.34 306.93 o
5 8 0 3599.15 3788.81 537.15 o
6 8 0 3707.81 4119.41 512.73 o
7 8 0 574.64 448.05 298.51 o
8 8 0 141201.63 149485.64 4020.72 o
9 8 0 969.71 1175.90 439.19 o
10 8 0 4586.90 5374.65 762.89 o
1 9 0 2477.32 2340.02 354.51 o
2 9 0 1709.86 2132.91 660.77 o
3 9 0 80771.59 80777.65 1648.13 o
4 9 0 115.06 53.53 304.37 o
5 9 0 56481.14 56393.42 1659.86 o
6 9 0 3016.55 3366.89 528.92 o
7 9 0 1582.02 2491.10 622.90 o
8 9 0 276.30 799.79 411.73 o
9 9 0 917.25 2673.87 1459.84 o
0 10 0 30141.56 27644.18 1369.24 o
1 10 0 3051.39 3222.42 686.37 o
2 10 0 31815.41 30956.51 1063.53 o
3 10 0 3092.30 2892.73 647.73 o
4 10 0 555.91 1315.19 346.31 o
5 10 0 2467.81 2486.89 534.90 o
6 10 0 17818.84 18172.60 1204.76 o
7 10 0 2496.93 2836.77 503.25 o
8 10 0 13747.03 14677.73 1471.96 o
1 11 0 3264.64 3637.06 555.75 o
2 11 0 292.15 1091.16 824.79 o
3 11 0 20381.88 20559.29 951.89 o
4 11 0 238.28 221.86 461.77 o
5 11 0 23337.03 23425.59 1148.73 o
6 11 0 229.23 1247.05 484.65 o
0 12 0 3566.36 3848.12 876.25 o
1 12 0 4896.49 3344.47 821.80 o
2 12 0 5872.53 6500.16 675.02 o
3 12 0 1599.18 3184.48 638.90 o
4 12 0 62640.91 62673.59 2165.87 o
5 12 0 1550.75 1621.99 491.35 o
1 13 0 35029.63 37013.13 1532.71 o
2 13 0 25.45 15.10 570.00 o
-12 1 1 23564.85 24439.74 1110.52 o
-11 1 1 740.30 1871.78 779.02 o
-10 1 1 50875.57 49249.89 1224.36 o
-9 1 1 1391.74 2747.75 707.47 o
-8 1 1 438.23 626.06 273.89 o
-7 1 1 2420.84 2245.30 384.23 o
-6 1 1 385.71 748.75 188.56 o
-5 1 1 299.77 469.41 162.37 o
-4 1 1 299698.97 299304.88 4114.31 o
-3 1 1 37.86 227.01 122.42 o
-2 1 1 246315.86 248430.78 3628.71 o
-1 1 1 1671.41 1947.22 96.58 o
0 1 1 191.08 607.15 74.70 o
1 1 1 615.51 712.35 94.04 o
2 1 1 99.07 502.18 114.35 o
3 1 1 3701.86 3352.37 178.58 o
4 1 1 222208.98 215276.89 3163.88 o
5 1 1 2015.13 2031.93 216.31 o
6 1 1 74728.63 71479.00 1253.38 o
7 1 1 4027.82 3878.57 394.30 o
8 1 1 46.78 691.32 301.23 o
9 1 1 5097.66 5235.35 724.49 o
10 1 1 29.92 539.92 355.82 o
11 1 1 3408.90 3401.53 913.63 o
12 1 1 26799.72 27918.15 1285.89 o
-12 2 1 103.18 531.95 711.62 o
-11 2 1 28135.70 29047.10 1113.11 o
-10 2 1 1653.59 1994.94 818.75 o
-9 2 1 70.54 375.12 294.69 o
-8 2 1 939.89 713.96 369.35 o
-7 2 1 206523.25 194583.16 3036.84 o
-6 2 1 1241.35 1490.83 305.39 o
-5 2 1 1657.41 2371.73 210.44 o
-4 2 1 1403.42 1657.48 180.82 o
-3 2 1 259277.36 270382.56 4230.47 o
-2 2 1 2160.57 2458.85 159.04 o
-1 2 1 2609.38 4237.67 173.69 o
0 2 1 2313.79 2669.41 131.38 o
1 2 1 371020.13 401781.56 5570.45 o
2 2 1 966.82 1294.37 139.12 o
3 2 1 89.48 764.68 146.69 o
4 2 1 3536.38 3592.14 214.39 o
5 2 1 135939.66 132653.38 2227.44 o
6 2 1 197.31 210.70 167.22 o
7 2 1 11866.92 11091.06 514.58 o
8 2 1 85.64 87.48 431.04 o
9 2 1 83708.84 85899.37 1970.20 o
10 2 1 381.52 1999.15 645.34 o
11 2 1 270.27 99.46 423.79 o
12 2 1 1270.59 1385.28 929.27 o
-12 3 1 36.05 92.46 391.93 o
-11 3 1 2131.40 2005.51 713.31 o
-10 3 1 1449.92 1618.77 448.40 o
-9 3 1 1306.06 1145.90 566.31 o
-8 3 1 81290.71 78114.44 1573.64 o
-7 3 1 29.49 389.30 300.42 o
-6 3 1 133479.81 127732.70 2013.08 o
-5 3 1 2556.99 2241.71 250.35 o
-4 3 1 12984.53 12946.21 393.33 o
-3 3 1 1.91 167.69 112.85 o
-2 3 1 485.74 900.41 137.31 o
-1 3 1 35.67 96.21 97.81 o
0 3 1 241151.50 259051.56 3342.73 o
1 3 1 5041.79 5028.66 212.74 o
2 3 1 390742.22 406331.47 5893.06 o
3 3 1 60.75 279.57 131.79 o
4 3 1 10134.77 9281.38 318.75 o
5 3 1 10330.09 9782.33 381.06 o
6 3 1 3176.39 3179.13 310.57 o
7 3 1 1719.50 2390.81 443.81 o
8 3 1 64361.43 59377.95 1687.02 o
9 3 1 2831.48 3433.18 618.21 o
10 3 1 37606.54 33150.67 1200.87 o
11 3 1 792.94 1114.66 670.65 o
12 3 1 6081.74 8146.75 781.62 o
-12 4 1 2118.04 2213.76 655.51 o
-11 4 1 602.03 1099.99 470.15 o
-10 4 1 504.76 908.97 520.43 o
-9 4 1 7773.65 6701.97 670.88 o
-8 4 1 4357.25 4669.78 672.37 o
-7 4 1 420.61 704.23 237.38 o
-6 4 1 926.70 1182.26 275.50 o
-5 4 1 12263.94 13372.49 411.62 o
-4 4 1 5158.02 5534.15 299.73 o
-3 4 1 12125.23 12930.62 384.82 o
-2 4 1 4348.36 4568.62 213.10 o
-1 4 1 34494.25 37102.29 623.37 o
0 4 1 143.43 141.92 106.75 o
1 4 1 8786.64 10309.59 289.89 o
2 4 1 3732.08 3773.63 231.11 o
3 4 1 10594.15 10761.81 396.57 o
4 4 1 510.90 526.25 164.52 o
5 4 1 12504.38 12855.00 447.87 o
6 4 1 4283.81 4459.23 429.23 o
7 4 1 2153.31 2265.29 481.11 o
8 4 1 24.55 233.20 448.10 o
9 4 1 27.14 599.61 392.46 o
10 4 1 1388.66 1533.25 587.75 o
11 4 1 2484.54 1868.61 601.49 o
-11 5 1 1698.89 2976.84 824.30 o
-10 5 1 94.65 776.51 421.24 o
-9 5 1 24.23 223.78 349.07 o
-8 5 1 53316.12 50297.03 1446.79 o
-7 5 1 730.09 982.63 395.90 o
-6 5 1 62940.85 61810.38 1416.13 o
-5 5 1 203.05 312.53 182.87 o
-4 5 1 171.12 395.04 161.25 o
-3 5 1 4405.75 4957.40 278.38 o
-2 5 1 9.78 559.98 156.49 o
-1 5 1 5671.01 5849.64 220.74 o
0 5 1 190415.38 192823.22 2446.60 o
1 5 1 720.99 900.99 140.24 o
2 5 1 49535.32 50111.50 909.37 o
3 5 1 9951.50 9697.83 360.24 o
4 5 1 1335.80 1172.07 266.37 o
5 5 1 60.78 210.36 205.85 o
6 5 1 844.18 720.20 266.81 o
7 5 1 11482.12 11503.15 691.01 o
8 5 1 56326.40 50883.80 1763.48 o
9 5 1 516.81 441.69 555.37 o
10 5 1 12540.65 13653.75 1069.50 o
11 5 1 3006.77 3133.49 671.65 o
-11 6 1 63136.68 68336.11 2281.99 o
-10 6 1 3652.73 3806.49 651.00 o
-9 6 1 985.86 1336.08 469.79 o
-8 6 1 1119.77 1872.80 437.50 o
-7 6 1 18922.91 18500.70 845.42 o
-6 6 1 4296.99 5307.01 514.41 o
-5 6 1 4429.45 4644.05 347.92 o
-4 6 1 1691.16 1887.97 240.03 o
-3 6 1 293025.19 292857.41 4319.68 o
-2 6 1 4599.50 5311.21 286.41 o
-1 6 1 5683.12 6278.46 247.41 o
0 6 1 3228.27 3669.30 220.48 o
1 6 1 47190.74 46895.18 796.70 o
2 6 1 807.83 910.20 195.07 o
3 6 1 9519.20 10157.41 431.82 o
4 6 1 3201.42 3533.83 377.31 o
5 6 1 187570.23 185401.78 3361.10 o
6 6 1 7.90 126.92 335.38 o
7 6 1 772.86 903.52 329.09 o
8 6 1 8738.61 9897.87 850.95 o
9 6 1 15851.46 16939.12 1100.39 o
10 6 1 393.08 1002.59 507.49 o
11 6 1 2832.52 4395.69 697.31 o
-10 7 1 31543.18 33256.88 1550.87 o
-9 7 1 1631.02 1846.01 471.41 o
-8 7 1 3592.66 3225.74 619.46 o
-7 7 1 158.51 311.93 284.13 o
-6 7 1 5200.19 5114.00 492.91 o
-5 7 1 414.54 1111.29 305.75 o
-4 7 1 76732.38 76213.92 1559.24 o
-3 7 1 4047.33 4082.82 349.46 o
-2 7 1 137491.19 135130.11 1978.85 o
-1 7 1 3041.16 3930.45 284.61 o
0 7 1 14247.02 14475.15 448.61 o
1 7 1 7330.56 7267.10 315.33 o
2 7 1 4407.35 5164.98 322.95 o
3 7 1 3139.23 2888.94 367.80 o
4 7 1 67260.73 68673.53 1353.70 o
5 7 1 6179.55 6463.31 569.48 o
6 7 1 70605.46 70683.98 1718.80 o
7 7 1 1944.52 2398.90 505.12 o
8 7 1 17723.31 16842.53 1004.87 o
9 7 1 10169.47 10893.29 795.44 o
10 7 1 41.14 273.16 518.15 o
-10 8 1 350.89 636.65 432.80 o
-9 8 1 8865.25 8123.44 1045.11 o
-8 8 1 5865.15 6372.85 611.81 o
-7 8 1 12351.96 12415.31 742.11 o
-6 8 1 2164.06 2274.11 387.34 o
-5 8 1 29121.09 27254.46 954.40 o
-4 8 1 5161.94 5156.12 486.23 o
-3 8 1 57.11 309.31 277.55 o
-2 8 1 4131.76 3762.64 402.04 o
-1 8 1 22895.62 21554.71 666.23 o
0 8 1 792.35 1072.94 321.52 o
1 8 1 25656.76 24154.84 709.32 o
2 8 1 6228.05 5968.81 507.87 o
3 8 1 26712.47 25883.01 723.20 o
4 8 1 833.07 705.36 324.96 o
5 8 1 119.03 440.09 334.19 o
6 8 1 5486.17 7183.24 717.78 o
7 8 1 19812.07 19828.37 928.39 o
8 8 1 58.64 448.83 407.09 o
9 8 1 9242.81 10073.35 907.50 o
-9 9 1 11.31 385.27 403.55 o
-8 9 1 361.98 583.88 719.35 o
-7 9 1 2082.98 2431.15 471.48 o
-6 9 1 601.33 1916.19 542.29 o
-5 9 1 2634.48 3172.44 513.49 o
-4 9 1 24193.90 25336.89 900.07 o
-3 9 1 1402.40 1438.45 381.16 o
-2 9 1 13719.10 13587.89 622.96 o
-1 9 1 771.63 1197.09 430.69 o
0 9 1 9.08 335.70 272.38 o
1 9 1 3218.48 4591.44 724.74 o
2 9 1 1371.19 1852.14 338.86 o
3 9 1 9340.39 9045.51 693.38 o
4 9 1 34018.06 32300.79 985.87 o
5 9 1 3527.31 4047.92 622.56 o
6 9 1 6817.83 7400.31 724.21 o
7 9 1 4546.04 4941.66 530.00 o
8 9 1 586.52 1262.34 578.99 o
9 9 1 538.61 599.81 434.56 o
-8 10 1 2215.25 2127.36 562.24 o
-7 10 1 79634.52 75482.55 2701.98 o
-6 10 1 7155.17 8131.89 718.36 o
-5 10 1 3454.71 3964.27 671.67 o
-4 10 1 1629.61 1112.82 343.27 o
-3 10 1 3989.01 3705.52 439.01 o
-2 10 1 2907.71 1296.23 865.32 o
-1 10 1 7023.09 6433.22 554.29 o
0 10 1 7430.33 8449.49 813.03 o
1 10 1 151435.42 155844.25 3002.40 o
2 10 1 1893.49 1964.36 715.23 o
3 10 1 4823.42 5016.60 506.83 o
4 10 1 8476.68 8107.05 778.59 o
5 10 1 5560.83 5149.49 623.34 o
6 10 1 129.02 340.52 397.51 o
7 10 1 3009.33 3815.67 661.38 o
8 10 1 3309.57 3985.17 672.85 o
-7 11 1 1010.79 1633.23 435.36 o
-6 11 1 23834.04 20659.96 1388.15 o
-5 11 1 2474.46 2834.70 545.47 o
-4 11 1 11323.87 11522.67 757.27 o
-3 11 1 1029.44 2077.66 662.58 o
-2 11 1 7485.32 8348.46 729.00 o
-1 11 1 1774.04 1166.78 825.30 o
0 11 1 17366.02 17751.93 966.48 o
1 11 1 3429.08 4106.26 771.97 o
2 11 1 37429.86 39756.46 1356.99 o
3 11 1 1495.33 1151.32 823.04 o
4 11 1 23020.03 24156.15 964.91 o
5 11 1 4602.65 4039.21 762.35 o
6 11 1 1621.36 1906.87 489.90 o
-5 12 1 11579.43 13796.38 1108.01 o
-4 12 1 3914.14 2642.93 694.97 o
-3 12 1 17597.57 18091.89 984.69 o
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0 12 1 5391.94 5774.85 975.02 o
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3 12 1 15142.82 16556.11 1029.84 o
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-4 0 2 18330.29 17769.48 630.63 o
-3 0 2 578.52 961.54 164.09 o
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-1 0 2 1844.84 2151.05 163.07 o
0 0 2 53861.77 56501.81 1061.44 o
1 0 2 2222.38 2817.41 174.98 o
2 0 2 707217.63 670649.00 19844.76 o
3 0 2 7789.53 8384.59 355.81 o
4 0 2 25113.11 25644.44 980.59 o
5 0 2 3149.79 3406.85 370.01 o
6 0 2 33929.18 30552.80 1127.50 o
7 0 2 20903.04 17818.00 804.89 o
8 0 2 23405.12 21705.87 1085.36 o
9 0 2 84.68 317.11 711.34 o
10 0 2 101610.83 100341.59 2992.30 o
11 0 2 6784.19 8398.43 1511.03 o
12 0 2 1075.85 1393.76 732.78 o
-12 1 2 484.67 158.45 598.60 o
-11 1 2 86171.21 84460.68 1941.46 o
-10 1 2 894.46 1029.11 749.23 o
-9 1 2 2082.69 2655.29 381.94 o
-8 1 2 147.72 1582.24 622.57 o
-7 1 2 3827.66 3869.56 317.43 o
-6 1 2 396.02 836.66 266.56 o
-5 1 2 279668.88 273408.56 3826.71 o
-4 1 2 43.61 313.73 129.05 o
-3 1 2 385855.22 383115.78 4747.23 o
-2 1 2 454.14 842.71 108.07 o
-1 1 2 17815.49 19069.47 302.80 o
0 1 2 31.51 864.08 79.60 o
1 1 2 13770.39 14263.89 358.26 o
2 1 2 306.30 632.22 109.92 o
3 1 2 134126.89 130234.20 2274.21 o
4 1 2 8.14 205.97 114.11 o
5 1 2 255089.98 255593.63 4215.59 o
6 1 2 3.70 274.02 208.35 o
7 1 2 2032.91 2178.87 317.41 o
8 1 2 52.32 301.56 321.14 o
9 1 2 489.47 917.29 424.06 o
10 1 2 378.71 0.00 593.28 o
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