#------------------------------------------------------------------------------
#$Date: 2019-07-31 07:41:55 +0300 (Wed, 31 Jul 2019) $
#$Revision: 217324 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/30/2243041.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_2243041
_cell_angle_alpha                90.000
_cell_angle_beta                 100.055
_cell_angle_gamma                90.000
_cell_length_a                   7.7364
_cell_length_b                   15.1787
_cell_length_c                   12.5275
_exptl_crystal_F_000             820.00
_reflns_d_resolution_high        0.7696
_cod_data_source_file            su5505Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' x729_a.res in P2(1)/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            300.29
_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 4596.78 4406.24 1279.04 o
4 0 0 8971.02 7931.96 1915.02 o
6 0 0 2626.67 2667.43 485.08 o
8 0 0 6067.64 6240.92 830.52 o
1 1 0 8848.56 7732.98 1469.54 o
2 1 0 18925.57 17003.07 2550.85 o
3 1 0 21760.68 20982.45 3568.79 o
4 1 0 4674.02 4700.17 638.54 o
5 1 0 3402.21 3213.09 438.66 o
6 1 0 861.51 953.45 81.46 o
7 1 0 442.09 450.42 28.31 o
8 1 0 337.85 356.07 31.06 o
9 1 0 2156.04 2275.07 164.50 o
0 2 0 15632.56 17455.54 1114.21 o
1 2 0 8413.29 9379.97 902.17 o
2 2 0 1356.78 1460.89 155.13 o
3 2 0 9712.75 8750.25 1378.30 o
4 2 0 276.58 240.11 31.39 o
5 2 0 375.54 424.80 24.76 o
6 2 0 116.89 113.57 12.13 o
7 2 0 78.57 83.96 12.77 o
8 2 0 57.18 61.27 14.25 o
9 2 0 95.18 108.33 20.48 o
1 3 0 4739.90 5246.77 365.69 o
2 3 0 6725.71 6373.02 1027.45 o
3 3 0 8534.28 7304.08 1297.30 o
4 3 0 1191.86 1160.17 194.91 o
5 3 0 7919.34 6947.21 943.39 o
6 3 0 10033.39 9435.63 1205.63 o
7 3 0 928.81 962.18 77.23 o
8 3 0 2650.55 2816.00 289.07 o
9 3 0 2304.00 2378.50 199.64 o
0 4 0 42271.75 50258.85 4565.04 o
1 4 0 56.44 71.98 10.41 o
2 4 0 3056.10 3540.31 388.07 o
3 4 0 5602.60 5061.49 818.39 o
4 4 0 24110.77 21091.95 3578.34 o
5 4 0 2299.16 1997.32 313.21 o
6 4 0 545.73 562.01 37.67 o
7 4 0 1551.86 1455.84 142.16 o
8 4 0 4115.14 4374.15 422.85 o
9 4 0 193.16 154.51 27.53 o
1 5 0 7005.77 8292.20 470.07 o
2 5 0 5312.95 5907.88 555.93 o
3 5 0 469.20 469.51 66.19 o
4 5 0 4210.67 3641.99 821.81 o
5 5 0 754.10 689.83 90.01 o
6 5 0 697.38 692.90 83.30 o
7 5 0 174.99 169.77 33.07 o
8 5 0 13.89 27.35 20.64 o
9 5 0 4.90 19.51 24.78 o
0 6 0 11143.97 14072.71 840.94 o
1 6 0 2166.15 2263.79 103.98 o
2 6 0 1194.23 1356.22 116.11 o
3 6 0 10428.79 10780.35 1095.50 o
4 6 0 2298.67 1982.03 284.84 o
5 6 0 415.43 349.69 44.26 o
6 6 0 431.01 438.44 43.97 o
7 6 0 540.22 583.26 61.77 o
8 6 0 373.71 387.29 35.70 o
9 6 0 51.24 53.19 27.78 o
1 7 0 26289.77 31258.46 1680.70 o
2 7 0 23475.96 26621.98 2184.81 o
3 7 0 88.42 71.94 8.57 o
4 7 0 197.86 175.91 12.30 o
5 7 0 2894.94 2852.35 424.94 o
6 7 0 4000.48 3820.36 508.85 o
7 7 0 509.14 530.58 80.95 o
8 7 0 233.58 224.96 37.93 o
9 7 0 753.59 799.65 66.16 o
0 8 0 5687.83 6826.29 455.65 o
1 8 0 63.60 55.51 8.00 o
2 8 0 3354.08 3714.78 238.84 o
3 8 0 417.00 384.90 29.24 o
4 8 0 15662.05 15725.11 1885.23 o
5 8 0 32.28 28.71 11.56 o
7 8 0 528.71 468.28 96.30 o
8 8 0 3898.01 4197.64 494.54 o
9 8 0 43.33 19.26 24.81 o
1 9 0 2405.43 2966.52 147.13 o
2 9 0 10.99 19.31 3.07 o
3 9 0 1226.79 1332.36 110.91 o
4 9 0 154.00 179.57 25.33 o
5 9 0 394.67 404.73 45.70 o
6 9 0 507.79 497.83 60.17 o
7 9 0 2.74 -3.90 16.72 o
8 9 0 653.69 611.98 73.83 o
0 10 0 1053.59 1405.52 88.92 o
1 10 0 6446.55 7771.47 367.08 o
2 10 0 1140.54 1160.40 70.35 o
3 10 0 2915.46 3460.54 284.98 o
4 10 0 33.99 34.82 20.68 o
5 10 0 4966.48 5655.76 590.05 o
6 10 0 276.92 247.54 40.55 o
7 10 0 9554.01 11115.05 1527.06 o
8 10 0 235.02 189.56 36.79 o
1 11 0 6818.93 8131.68 391.28 o
2 11 0 13120.43 15091.76 1151.08 o
3 11 0 3731.33 4036.48 335.01 o
4 11 0 3125.65 3429.68 361.99 o
5 11 0 5270.35 5845.01 765.91 o
6 11 0 112.62 109.16 24.91 o
7 11 0 372.96 329.69 34.57 o
8 11 0 71.95 57.31 62.31 o
0 12 0 4030.26 4891.92 396.12 o
1 12 0 150.94 187.65 17.84 o
2 12 0 553.17 613.51 38.61 o
3 12 0 966.99 967.89 96.06 o
4 12 0 837.54 880.82 113.48 o
5 12 0 1906.29 1967.15 177.13 o
6 12 0 98.81 43.17 19.58 o
7 12 0 374.98 370.67 75.26 o
1 13 0 2081.08 2399.43 116.15 o
2 13 0 1231.12 1369.13 86.23 o
3 13 0 41.75 47.91 39.19 o
4 13 0 703.76 718.43 89.10 o
5 13 0 165.90 193.15 28.46 o
6 13 0 32.76 44.90 17.12 o
7 13 0 34.81 -4.30 17.14 o
0 14 0 219.51 274.03 35.79 o
1 14 0 2168.87 2369.58 148.09 o
2 14 0 1154.83 1195.50 74.02 o
3 14 0 5363.49 6137.77 433.61 o
4 14 0 183.59 198.91 37.71 o
5 14 0 2384.93 2398.96 283.90 o
6 14 0 32.73 46.16 21.14 o
1 15 0 103.28 116.41 18.25 o
2 15 0 2413.91 2727.10 200.36 o
3 15 0 3771.18 4006.82 432.01 o
4 15 0 75.40 75.45 19.15 o
5 15 0 2207.22 2434.67 208.94 o
6 15 0 1470.64 1575.03 198.62 o
0 16 0 2498.43 2723.08 362.45 o
1 16 0 36.77 60.53 34.38 o
2 16 0 746.33 774.65 55.59 o
3 16 0 20.65 14.61 12.98 o
4 16 0 4.48 12.15 15.80 o
5 16 0 297.57 294.25 32.80 o
1 17 0 1914.35 2011.51 145.81 o
2 17 0 209.20 298.55 40.91 o
3 17 0 170.10 172.82 27.37 o
4 17 0 521.50 482.61 47.91 o
5 17 0 765.19 856.89 131.14 o
0 18 0 151.23 163.57 38.50 o
1 18 0 3868.51 3944.96 309.01 o
2 18 0 13.15 53.17 21.33 o
3 18 0 4892.93 4756.94 473.87 o
4 18 0 43.90 39.41 21.23 o
1 19 0 1656.57 1543.77 138.22 o
2 19 0 32.89 36.44 21.23 o
-9 0 1 201.94 210.36 51.99 o
-7 0 1 6221.76 6649.69 621.31 o
-5 0 1 1803.04 1983.55 350.86 o
-3 0 1 74010.70 69942.05 16419.87 o
-1 0 1 38459.21 23581.38 2948.81 o
1 0 1 216.16 246.40 30.19 o
3 0 1 14736.83 14322.31 4246.19 o
5 0 1 4042.43 4115.76 910.56 o
7 0 1 1908.95 1910.11 496.22 o
9 0 1 977.53 1035.59 139.23 o
-9 1 1 34.04 43.51 20.54 o
-8 1 1 1911.73 1834.89 136.69 o
-7 1 1 1011.69 892.84 64.50 o
-6 1 1 3178.59 3231.95 330.71 o
-5 1 1 1491.86 1659.81 133.33 o
-4 1 1 14.12 7.31 3.90 o
-3 1 1 20537.12 18683.16 2661.63 o
-2 1 1 3288.85 2718.53 304.71 o
0 1 1 12158.44 8973.56 546.71 o
1 1 1 14355.56 17530.33 1269.79 o
2 1 1 14772.65 14163.68 2869.12 o
3 1 1 2241.25 2109.20 316.31 o
4 1 1 60.57 78.47 6.25 o
5 1 1 2176.76 2370.56 240.13 o
6 1 1 7412.29 7300.24 943.97 o
7 1 1 121.17 121.44 21.75 o
8 1 1 17.85 56.30 17.29 o
9 1 1 290.93 294.94 37.40 o
-9 2 1 1376.26 1365.77 107.85 o
-8 2 1 58.28 85.53 18.36 o
-7 2 1 727.11 704.66 62.51 o
-6 2 1 1669.83 1657.44 141.57 o
-5 2 1 9619.12 9382.66 1174.08 o
-4 2 1 2070.84 2086.67 294.78 o
-3 2 1 15923.39 13331.79 1828.98 o
-2 2 1 2.17 14.94 2.92 o
-1 2 1 245.30 274.96 19.92 o
0 2 1 3573.51 3868.10 183.04 o
1 2 1 17880.19 16198.21 2167.41 o
2 2 1 4895.21 4141.53 729.69 o
3 2 1 3229.26 3033.74 479.92 o
4 2 1 1093.05 1270.20 139.32 o
5 2 1 7910.11 7872.90 1022.68 o
6 2 1 373.99 402.00 36.86 o
7 2 1 733.22 773.20 92.10 o
8 2 1 196.37 191.40 24.77 o
9 2 1 3616.92 3756.43 300.74 o
-9 3 1 2931.31 2971.11 255.63 o
-8 3 1 450.50 468.92 36.48 o
-7 3 1 6260.90 6022.99 630.86 o
-6 3 1 3734.79 3562.40 575.18 o
-5 3 1 734.96 722.61 58.90 o
-4 3 1 490.66 435.77 49.11 o
-3 3 1 5654.83 4821.65 600.98 o
-2 3 1 6430.94 6326.80 669.32 o
-1 3 1 2734.82 3249.61 172.83 o
0 3 1 238.04 304.40 14.44 o
1 3 1 2871.47 2998.40 280.95 o
2 3 1 17280.88 16462.27 2539.41 o
3 3 1 12190.63 11090.41 2103.81 o
4 3 1 265.80 292.62 37.70 o
5 3 1 15611.45 15205.14 2478.31 o
6 3 1 3537.45 3557.95 402.46 o
7 3 1 751.66 759.32 63.96 o
8 3 1 3.36 16.36 19.18 o
9 3 1 719.11 738.25 73.92 o
-9 4 1 155.76 142.75 23.91 o
-8 4 1 1447.78 1547.76 132.51 o
-7 4 1 8772.75 8713.46 746.48 o
-6 4 1 3888.82 3799.83 638.09 o
-5 4 1 3413.15 2964.48 421.85 o
-4 4 1 0.69 21.38 7.69 o
-3 4 1 8241.45 7316.97 1124.04 o
-2 4 1 2208.12 2278.15 217.22 o
-1 4 1 11633.32 13456.19 757.67 o
0 4 1 10469.32 12376.96 678.41 o
1 4 1 13859.53 15348.28 1386.40 o
2 4 1 4030.32 3940.73 667.54 o
3 4 1 16506.15 14449.33 2427.76 o
4 4 1 1966.64 1965.86 310.34 o
5 4 1 3554.08 3383.49 519.25 o
6 4 1 4292.93 4246.72 578.78 o
7 4 1 6869.32 6778.29 917.36 o
8 4 1 984.12 994.37 71.73 o
9 4 1 34.90 35.70 18.45 o
-9 5 1 533.30 547.92 50.05 o
-8 5 1 737.29 724.20 61.57 o
-7 5 1 63.73 52.19 12.93 o
-6 5 1 217.94 220.41 15.98 o
-5 5 1 940.92 867.35 150.18 o
-4 5 1 10074.49 8919.96 1417.99 o
-3 5 1 3569.18 3479.18 336.95 o
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0 5 1 320.57 411.87 24.07 o
1 5 1 22496.42 25757.23 1497.29 o
2 5 1 903.83 893.82 71.52 o
3 5 1 11365.74 10004.32 1599.22 o
4 5 1 4130.77 3702.39 769.07 o
5 5 1 135.96 117.94 18.48 o
6 5 1 199.66 204.89 14.34 o
7 5 1 194.07 171.93 24.84 o
8 5 1 1148.66 1104.89 86.73 o
9 5 1 581.01 560.04 113.07 o
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0 6 1 15443.90 18195.29 977.10 o
1 6 1 20545.25 24333.45 1317.79 o
2 6 1 3971.46 4311.01 352.71 o
3 6 1 983.30 830.43 95.97 o
4 6 1 1371.18 1090.02 207.75 o
5 6 1 4563.43 3936.15 627.34 o
6 6 1 378.18 325.64 62.48 o
7 6 1 160.99 171.93 24.62 o
8 6 1 1618.52 1683.35 191.85 o
9 6 1 587.79 614.45 127.37 o
-9 7 1 2122.18 2312.29 190.51 o
-8 7 1 172.30 142.89 45.25 o
-7 7 1 1340.89 1265.96 118.06 o
-6 7 1 942.78 928.17 119.75 o
-5 7 1 2854.59 2813.29 427.97 o
-4 7 1 6621.43 6348.15 816.10 o
-3 7 1 8832.62 9517.00 851.94 o
-2 7 1 35212.96 39658.09 2769.30 o
-1 7 1 2660.95 3120.47 150.16 o
0 7 1 4575.33 5538.63 254.56 o
1 7 1 1333.43 1330.32 80.72 o
2 7 1 6671.13 7119.27 538.67 o
3 7 1 229.27 199.90 21.67 o
4 7 1 149.35 113.38 11.53 o
5 7 1 4770.63 4531.24 654.45 o
6 7 1 1686.90 1780.43 207.04 o
7 7 1 225.18 238.02 26.87 o
8 7 1 68.56 47.99 39.81 o
9 7 1 479.35 581.53 60.11 o
-9 8 1 167.43 188.86 29.17 o
-8 8 1 31.91 74.90 36.65 o
-6 8 1 350.15 359.95 45.21 o
-5 8 1 11280.14 10976.46 1398.71 o
-4 8 1 386.92 391.02 33.26 o
-3 8 1 67.36 64.86 10.05 o
-2 8 1 5829.16 6604.33 355.97 o
-1 8 1 98.78 82.87 11.29 o
0 8 1 82.94 94.81 15.30 o
1 8 1 7511.05 9120.90 509.13 o
2 8 1 2489.19 2486.91 239.99 o
3 8 1 8288.21 8833.17 954.18 o
4 8 1 1350.92 1535.29 183.52 o
5 8 1 2238.26 2321.54 306.26 o
6 8 1 861.19 867.84 107.45 o
7 8 1 3036.05 3104.16 438.98 o
8 8 1 605.85 710.57 77.15 o
-8 9 1 572.82 646.88 83.89 o
-7 9 1 3377.35 3534.24 497.69 o
-6 9 1 705.42 615.77 132.74 o
-5 9 1 1137.12 1049.78 129.30 o
-4 9 1 6448.05 6679.24 688.65 o
-3 9 1 84.93 87.79 13.63 o
-2 9 1 2530.50 2824.17 117.70 o
-1 9 1 5014.91 6077.27 336.76 o
0 9 1 1620.85 1871.40 93.29 o
1 9 1 1188.67 1467.91 54.30 o
2 9 1 249.75 235.26 17.43 o
3 9 1 640.82 655.09 40.02 o
4 9 1 2531.17 2777.68 312.90 o
5 9 1 567.95 579.21 71.02 o
6 9 1 290.74 332.81 35.51 o
7 9 1 2344.90 2424.95 317.54 o
8 9 1 1810.85 1980.74 251.42 o
-8 10 1 4073.26 3945.47 554.22 o
-7 10 1 98.11 116.18 24.92 o
-6 10 1 442.87 418.69 62.94 o
-5 10 1 676.75 662.67 106.10 o
-4 10 1 3321.43 3383.08 300.62 o
-3 10 1 333.36 353.66 30.33 o
-2 10 1 72.04 94.40 13.63 o
-1 10 1 3282.19 3760.46 178.66 o
0 10 1 6186.54 7607.51 404.74 o
1 10 1 3687.29 4332.17 247.51 o
2 10 1 28.81 45.57 10.71 o
3 10 1 536.11 643.31 39.20 o
4 10 1 9793.89 10657.37 1526.15 o
5 10 1 1258.67 1369.61 145.34 o
6 10 1 1560.31 1714.21 275.03 o
7 10 1 26.78 26.92 16.85 o
8 10 1 763.79 775.25 66.15 o
-8 11 1 356.15 308.45 33.07 o
-7 11 1 163.45 183.09 27.13 o
-6 11 1 3522.56 3700.26 482.22 o
-5 11 1 6925.49 7394.23 936.02 o
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-3 11 1 2114.43 2432.94 203.37 o
-2 11 1 6565.99 7231.46 395.62 o
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0 11 1 12.67 17.31 8.93 o
1 11 1 7238.72 8605.88 558.40 o
2 11 1 3476.67 4307.78 244.93 o
3 11 1 53.14 56.22 14.98 o
4 11 1 941.97 895.01 94.96 o
5 11 1 235.15 250.91 37.28 o
6 11 1 1464.86 1570.96 217.92 o
7 11 1 838.94 900.89 126.31 o
8 11 1 375.64 346.66 53.47 o
-7 12 1 287.17 282.65 41.50 o
-6 12 1 415.20 405.02 47.80 o
-5 12 1 65.48 112.44 18.60 o
-4 12 1 792.17 809.40 91.34 o
-3 12 1 2865.16 3097.39 249.93 o
-2 12 1 4420.00 4900.46 259.54 o
-1 12 1 3396.48 4124.13 168.38 o
0 12 1 467.72 549.83 47.09 o
1 12 1 45.16 69.66 10.72 o
2 12 1 11005.10 12985.52 950.93 o
3 12 1 1365.67 1551.02 129.54 o
4 12 1 2380.06 2623.29 362.82 o
5 12 1 76.95 55.84 12.22 o
6 12 1 432.96 429.18 43.93 o
7 12 1 201.67 200.71 34.43 o
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-5 13 1 1872.18 1975.93 233.22 o
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6 13 1 266.68 194.35 47.02 o
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0 16 1 0.47 15.48 14.25 o
1 16 1 765.38 777.24 53.66 o
3 16 1 12.57 29.68 21.17 o
4 16 1 83.34 74.83 26.36 o
5 16 1 42.82 61.48 22.50 o
-5 17 1 111.81 111.53 27.04 o
-4 17 1 46.73 70.85 23.25 o
-3 17 1 36.24 36.52 18.20 o
-2 17 1 2607.69 2724.66 388.60 o
-1 17 1 1461.85 1411.92 97.24 o
0 17 1 1698.29 1857.21 125.85 o
1 17 1 142.53 139.31 25.60 o
2 17 1 228.72 115.01 64.69 o
3 17 1 2304.55 2227.66 294.69 o
4 17 1 1307.26 1255.00 112.89 o
-4 18 1 4271.26 3989.96 599.55 o
-3 18 1 1.61 34.09 32.30 o
-2 18 1 14.69 -41.94 43.76 o
-1 18 1 70.01 49.75 37.15 o
0 18 1 4656.21 4911.36 373.36 o
1 18 1 73.30 77.61 44.21 o
2 18 1 1629.29 1493.36 183.89 o
3 18 1 0.32 28.33 22.65 o
-2 19 1 1420.62 1213.68 176.84 o
-1 19 1 294.81 272.78 51.87 o
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