#------------------------------------------------------------------------------
#$Date: 2019-07-31 07:41:55 +0300 (Wed, 31 Jul 2019) $
#$Revision: 217324 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/30/2243038.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_2243038
_cell_angle_alpha                110.048
_cell_angle_beta                 90.336
_cell_angle_gamma                98.052
_cell_length_a                   8.9560
_cell_length_b                   9.7922
_cell_length_c                   10.2945
_exptl_crystal_F_000             462.00
_reflns_d_resolution_high        0.7700
_cod_data_source_file            su5505IIsup3.hkl
_cod_data_source_block           II
_shelx_title                     ' x778c_a.res in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            177.53
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
1 0 0 1151.36 1166.57 8.81 o
2 0 0 5149.46 5572.55 41.54 o
3 0 0 5689.21 5863.88 134.56 o
4 0 0 3.08 7.03 7.36 o
5 0 0 4755.39 4705.86 63.08 o
6 0 0 6550.65 6726.74 108.98 o
7 0 0 10.66 -0.52 13.00 o
8 0 0 1054.33 1068.92 50.68 o
9 0 0 130.27 160.31 26.78 o
10 0 0 8.71 -0.18 21.01 o
11 0 0 550.69 560.76 52.51 o
-11 1 0 38.58 53.08 25.16 o
-10 1 0 222.82 261.42 70.62 o
-9 1 0 1428.00 1514.50 48.88 o
-8 1 0 93.69 82.41 17.53 o
-7 1 0 2491.58 2615.04 70.72 o
-6 1 0 52.72 45.65 11.54 o
-5 1 0 1154.54 1182.09 43.03 o
-4 1 0 6324.23 6333.04 103.79 o
-3 1 0 886.31 850.43 19.22 o
-2 1 0 6731.89 6848.20 71.32 o
-1 1 0 267.53 269.62 11.11 o
0 1 0 5773.12 6154.60 317.75 o
1 1 0 2593.34 2702.40 67.71 o
2 1 0 1548.91 1526.99 64.53 o
3 1 0 1060.12 1103.72 52.89 o
4 1 0 2228.00 2361.13 64.55 o
5 1 0 3310.49 3287.99 50.18 o
6 1 0 1755.68 1757.78 41.51 o
7 1 0 365.74 397.95 24.58 o
8 1 0 576.00 518.66 29.95 o
9 1 0 82.38 71.19 26.24 o
10 1 0 161.15 189.28 64.55 o
11 1 0 978.48 1032.08 68.11 o
-11 2 0 770.69 948.68 82.57 o
-10 2 0 3.68 28.60 35.02 o
-9 2 0 7.70 16.04 17.56 o
-8 2 0 11.42 24.59 32.64 o
-7 2 0 1374.53 1331.03 48.41 o
-6 2 0 217.14 216.05 17.11 o
-5 2 0 3021.41 2985.89 71.64 o
-4 2 0 4933.88 4838.43 62.65 o
-3 2 0 1470.15 1383.15 42.80 o
-2 2 0 14078.73 13796.45 249.94 o
-1 2 0 12929.53 13725.89 132.07 o
0 2 0 1996.05 2100.15 85.93 o
1 2 0 2627.53 2809.91 44.80 o
2 2 0 1232.76 1210.61 22.49 o
3 2 0 1889.01 1747.31 123.10 o
4 2 0 10762.73 9935.65 547.99 o
5 2 0 342.80 324.57 21.04 o
6 2 0 7.52 12.46 11.13 o
7 2 0 803.25 758.19 31.19 o
8 2 0 18.98 14.06 14.97 o
9 2 0 1603.81 1027.07 538.47 o
10 2 0 220.44 244.40 79.57 o
11 2 0 79.57 112.30 41.15 o
-11 3 0 483.05 569.63 77.35 o
-10 3 0 465.42 522.43 35.61 o
-9 3 0 29.55 32.37 17.66 o
-8 3 0 1458.72 1353.66 85.90 o
-7 3 0 533.33 502.97 25.43 o
-6 3 0 1954.41 1898.87 51.51 o
-5 3 0 7809.66 7183.56 302.50 o
-4 3 0 558.99 514.50 24.52 o
-3 3 0 311.24 247.23 13.47 o
-2 3 0 1985.24 2074.78 37.63 o
-1 3 0 282.81 295.87 13.54 o
0 3 0 14687.69 15932.59 312.41 o
1 3 0 2842.28 2856.08 70.67 o
2 3 0 2957.41 3205.37 60.96 o
3 3 0 687.05 643.38 18.76 o
4 3 0 3729.87 3592.47 136.21 o
5 3 0 1751.50 1666.32 81.93 o
6 3 0 1496.43 1401.71 89.05 o
7 3 0 3.37 7.54 14.33 o
8 3 0 740.59 750.63 52.61 o
9 3 0 447.77 508.32 50.47 o
10 3 0 208.36 174.68 103.31 o
-11 4 0 13.69 72.93 58.96 o
-10 4 0 84.10 79.41 21.82 o
-9 4 0 136.34 151.77 27.91 o
-8 4 0 541.19 540.92 29.70 o
-7 4 0 2452.50 2407.96 157.54 o
-6 4 0 310.32 320.12 34.83 o
-5 4 0 920.82 878.20 57.54 o
-4 4 0 928.31 826.66 52.19 o
-3 4 0 1568.09 1510.95 34.04 o
-2 4 0 2647.01 2805.21 44.53 o
-1 4 0 687.42 620.25 21.60 o
0 4 0 2554.09 2663.55 41.98 o
1 4 0 526.05 567.43 42.38 o
2 4 0 3110.90 3047.43 169.42 o
3 4 0 360.37 404.19 30.46 o
4 4 0 1500.72 1500.03 60.96 o
5 4 0 2415.39 2486.24 104.21 o
6 4 0 1239.73 1347.97 61.12 o
7 4 0 555.06 610.46 54.14 o
8 4 0 2226.82 2358.27 90.95 o
9 4 0 0.37 9.86 33.27 o
10 4 0 2.14 50.46 40.02 o
-11 5 0 116.05 132.81 59.77 o
-10 5 0 74.72 80.65 36.08 o
-9 5 0 157.39 164.00 23.32 o
-8 5 0 1.54 -17.57 17.57 o
-7 5 0 2524.14 2382.63 126.70 o
-6 5 0 424.11 394.88 23.35 o
-5 5 0 79.64 79.14 13.26 o
-4 5 0 1613.19 1477.30 68.83 o
-3 5 0 230.40 235.82 17.15 o
-2 5 0 7399.76 7689.17 130.32 o
-1 5 0 12840.62 13220.02 104.63 o
0 5 0 28.92 24.29 10.76 o
1 5 0 2313.47 2377.85 65.15 o
2 5 0 467.91 483.50 33.54 o
3 5 0 722.73 784.99 42.89 o
4 5 0 10348.40 11142.24 293.53 o
5 5 0 1212.05 1109.92 55.72 o
6 5 0 343.28 311.89 36.42 o
7 5 0 736.23 770.47 55.68 o
8 5 0 255.02 250.21 41.72 o
9 5 0 357.32 397.09 51.02 o
-10 6 0 509.76 600.04 85.00 o
-9 6 0 466.52 484.86 120.32 o
-8 6 0 808.04 758.59 62.43 o
-7 6 0 7.50 17.90 15.27 o
-6 6 0 260.54 245.53 33.73 o
-5 6 0 845.11 768.69 40.27 o
-4 6 0 229.23 229.31 20.26 o
-3 6 0 2571.03 2594.87 55.12 o
-2 6 0 342.40 398.38 23.37 o
-1 6 0 2065.83 2134.39 47.02 o
0 6 0 1684.10 1664.30 53.55 o
1 6 0 13.59 30.51 11.20 o
2 6 0 118.86 91.75 23.63 o
3 6 0 124.64 124.40 27.18 o
4 6 0 3784.24 4059.69 123.34 o
5 6 0 446.29 408.44 41.42 o
6 6 0 426.82 375.07 44.10 o
7 6 0 230.46 276.26 44.58 o
8 6 0 132.99 167.44 41.61 o
9 6 0 476.01 506.09 62.05 o
-10 7 0 40.05 68.26 53.77 o
-9 7 0 17.19 46.14 70.56 o
-8 7 0 158.92 170.90 30.00 o
-7 7 0 686.91 665.08 34.71 o
-6 7 0 11.47 7.31 21.50 o
-5 7 0 306.25 282.25 24.55 o
-4 7 0 34.89 29.09 20.63 o
-3 7 0 3330.08 3479.21 67.26 o
-2 7 0 24.83 33.52 14.73 o
-1 7 0 403.26 423.25 39.83 o
0 7 0 1949.22 1850.44 68.93 o
1 7 0 144.33 131.68 33.87 o
2 7 0 2274.47 2399.07 81.06 o
3 7 0 3768.90 4094.31 127.11 o
4 7 0 28.47 49.63 32.35 o
5 7 0 296.25 360.13 66.68 o
6 7 0 144.99 134.99 47.30 o
7 7 0 235.69 302.33 52.38 o
8 7 0 1065.51 1048.79 78.85 o
-9 8 0 63.76 140.45 35.23 o
-8 8 0 5.60 4.38 25.93 o
-7 8 0 1328.78 1363.85 102.52 o
-6 8 0 899.63 836.65 91.80 o
-5 8 0 65.12 41.76 18.82 o
-4 8 0 715.89 692.54 36.46 o
-3 8 0 11.59 4.72 16.98 o
-2 8 0 686.47 714.90 36.46 o
-1 8 0 3173.65 3181.68 66.19 o
0 8 0 234.10 246.71 22.95 o
1 8 0 906.87 865.96 98.40 o
2 8 0 107.05 97.50 30.57 o
3 8 0 145.30 134.02 35.06 o
4 8 0 640.22 684.47 98.16 o
5 8 0 295.46 314.04 48.35 o
6 8 0 95.02 98.84 42.05 o
7 8 0 29.62 25.15 62.06 o
-8 9 0 626.22 642.58 53.74 o
-7 9 0 57.25 -20.88 29.54 o
-6 9 0 0.85 -26.83 28.44 o
-5 9 0 74.86 56.60 22.36 o
-4 9 0 2.42 -17.41 33.58 o
-3 9 0 715.62 683.35 38.26 o
-2 9 0 27.69 3.04 21.51 o
-1 9 0 379.27 377.87 37.99 o
0 9 0 104.88 72.79 33.52 o
1 9 0 484.73 469.74 47.41 o
2 9 0 8.11 -3.64 28.51 o
3 9 0 151.70 174.36 39.43 o
4 9 0 1460.97 1568.83 83.51 o
5 9 0 146.56 193.63 43.41 o
6 9 0 592.02 660.24 66.95 o
-7 10 0 0.37 36.43 33.76 o
-6 10 0 2.41 2.98 31.87 o
-5 10 0 136.60 248.32 40.98 o
-4 10 0 29.28 -5.34 22.01 o
-3 10 0 1557.58 1570.62 99.99 o
-2 10 0 682.43 686.18 40.08 o
-1 10 0 66.31 75.05 39.52 o
0 10 0 314.02 352.54 43.39 o
1 10 0 2.11 -20.96 49.61 o
2 10 0 1347.34 1270.67 74.51 o
3 10 0 931.97 925.11 68.90 o
4 10 0 49.03 112.03 41.28 o
-6 11 0 185.24 188.97 63.39 o
-5 11 0 406.82 474.46 53.13 o
-4 11 0 377.27 326.86 66.48 o
-3 11 0 12.67 6.26 47.21 o
-2 11 0 4.40 -1.39 32.78 o
-1 11 0 215.84 266.54 44.73 o
0 11 0 3.11 -14.70 34.05 o
1 11 0 180.64 145.40 38.46 o
2 11 0 99.69 50.15 37.34 o
0 -12 1 239.27 265.19 54.51 o
1 -12 1 40.84 7.29 36.26 o
2 -12 1 72.55 226.12 76.06 o
3 -12 1 39.09 20.45 64.84 o
-3 -11 1 155.93 84.92 43.12 o
-2 -11 1 1505.86 1490.35 84.24 o
-1 -11 1 8.11 -8.53 33.58 o
0 -11 1 4.61 16.29 31.51 o
1 -11 1 317.96 312.13 66.09 o
2 -11 1 66.58 55.49 31.96 o
3 -11 1 563.29 598.18 53.39 o
4 -11 1 314.41 232.97 40.79 o
5 -11 1 53.41 63.13 37.91 o
6 -11 1 31.28 26.07 47.85 o
-5 -10 1 2.81 138.76 45.19 o
-4 -10 1 84.99 2.68 42.52 o
-3 -10 1 31.87 -15.10 33.45 o
-2 -10 1 330.46 296.68 43.06 o
-1 -10 1 31.06 -10.26 31.83 o
0 -10 1 570.99 459.20 46.06 o
1 -10 1 81.78 99.00 34.76 o
2 -10 1 73.13 109.85 27.19 o
3 -10 1 719.30 684.84 39.34 o
4 -10 1 226.92 215.39 28.09 o
5 -10 1 13.62 20.60 39.59 o
6 -10 1 36.56 37.99 50.75 o
7 -10 1 5.48 -23.80 34.28 o
8 -10 1 178.73 291.77 54.56 o
-6 -9 1 454.99 461.02 83.73 o
-5 -9 1 89.39 65.08 39.73 o
-4 -9 1 90.95 101.57 37.96 o
-3 -9 1 911.57 945.11 64.12 o
-2 -9 1 646.77 578.71 50.86 o
-1 -9 1 1552.84 1500.55 69.88 o
0 -9 1 1106.02 1070.03 41.36 o
1 -9 1 434.31 429.89 29.75 o
2 -9 1 1241.00 1257.56 99.97 o
3 -9 1 104.81 98.16 21.87 o
4 -9 1 3.30 0.81 23.71 o
5 -9 1 1199.27 1088.61 62.88 o
6 -9 1 213.19 197.39 34.84 o
7 -9 1 751.42 720.43 55.26 o
8 -9 1 22.15 42.90 55.79 o
9 -9 1 91.66 81.93 33.26 o
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-5 -8 1 203.88 266.42 44.99 o
-4 -8 1 94.45 100.00 35.70 o
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-2 -8 1 2422.31 2534.52 113.83 o
-1 -8 1 392.05 375.84 25.60 o
0 -8 1 23.02 11.08 15.57 o
1 -8 1 209.26 240.39 40.31 o
2 -8 1 358.65 364.70 38.04 o
3 -8 1 753.64 732.63 35.76 o
4 -8 1 353.20 339.45 50.64 o
5 -8 1 78.21 67.17 17.90 o
6 -8 1 38.07 47.95 25.33 o
7 -8 1 556.13 570.08 46.39 o
8 -8 1 63.33 43.00 51.99 o
9 -8 1 36.08 97.64 30.17 o
-8 -7 1 5.12 39.87 70.14 o
-7 -7 1 339.68 370.45 92.00 o
-6 -7 1 625.62 688.33 78.06 o
-5 -7 1 86.52 101.05 34.42 o
-4 -7 1 22.60 25.34 25.89 o
-3 -7 1 2.25 17.53 34.39 o
-2 -7 1 2160.16 2479.43 81.66 o
-1 -7 1 168.95 174.30 18.13 o
0 -7 1 312.33 345.38 23.49 o
1 -7 1 324.10 310.30 22.21 o
2 -7 1 183.28 158.61 18.56 o
3 -7 1 4226.07 4186.29 112.46 o
4 -7 1 2401.92 2470.52 75.21 o
5 -7 1 193.40 182.09 19.34 o
6 -7 1 943.63 839.25 34.10 o
7 -7 1 49.39 68.25 40.02 o
8 -7 1 17.66 45.46 28.69 o
9 -7 1 792.58 863.03 54.74 o
10 -7 1 28.20 66.02 32.01 o
-9 -6 1 836.96 893.37 70.19 o
-8 -6 1 61.15 99.62 66.09 o
-7 -6 1 12.93 17.33 30.80 o
-6 -6 1 755.37 724.68 54.19 o
-5 -6 1 439.36 370.26 40.67 o
-4 -6 1 1016.09 1043.13 55.49 o
-3 -6 1 4461.78 5021.34 202.30 o
-2 -6 1 64.63 75.78 12.61 o
-1 -6 1 1763.68 1759.88 41.17 o
0 -6 1 1259.47 1287.64 36.40 o
1 -6 1 959.40 889.90 31.59 o
2 -6 1 8000.21 8478.88 114.60 o
3 -6 1 34.16 62.73 13.59 o
4 -6 1 102.33 103.79 15.35 o
5 -6 1 1154.93 982.23 32.84 o
6 -6 1 75.81 63.68 14.35 o
7 -6 1 822.95 771.85 32.66 o
8 -6 1 428.48 401.98 38.07 o
9 -6 1 128.19 149.41 30.17 o
10 -6 1 10.27 50.76 33.30 o
-9 -5 1 55.24 60.59 34.84 o
-8 -5 1 203.24 205.72 39.19 o
-7 -5 1 936.18 983.18 146.56 o
-6 -5 1 94.26 101.58 27.74 o
-5 -5 1 1442.27 1388.25 118.04 o
-4 -5 1 615.21 650.94 42.42 o
-3 -5 1 777.34 755.06 24.57 o
-2 -5 1 3600.67 3531.96 132.33 o
-1 -5 1 143.43 184.83 14.53 o
0 -5 1 3.85 14.63 9.47 o
1 -5 1 942.20 969.50 28.61 o
2 -5 1 7737.55 7910.66 107.04 o
3 -5 1 0.16 21.71 12.07 o
4 -5 1 3.87 42.06 11.35 o
5 -5 1 615.83 549.58 25.04 o
6 -5 1 169.97 167.40 16.28 o
7 -5 1 1720.41 1591.01 78.21 o
8 -5 1 1538.51 1447.91 68.01 o
9 -5 1 0.68 -0.40 24.37 o
10 -5 1 270.13 303.48 48.25 o
11 -5 1 5.40 -35.71 50.50 o
-10 -4 1 21.02 1.19 36.37 o
-9 -4 1 681.40 658.88 55.84 o
-8 -4 1 38.76 10.81 28.28 o
-7 -4 1 195.84 164.12 30.92 o
-6 -4 1 85.33 115.32 24.47 o
-5 -4 1 1544.34 1483.14 113.99 o
-4 -4 1 270.38 268.18 16.54 o
-3 -4 1 573.93 564.97 42.02 o
-2 -4 1 8199.33 9266.49 451.20 o
-1 -4 1 810.36 785.30 30.60 o
0 -4 1 99.31 94.81 10.88 o
1 -4 1 5502.78 5499.31 60.36 o
2 -4 1 2302.45 2325.85 37.13 o
3 -4 1 1738.10 1627.36 31.89 o
4 -4 1 3250.46 2952.26 110.29 o
5 -4 1 1194.71 1086.15 44.90 o
6 -4 1 3126.81 2928.02 186.84 o
7 -4 1 13.74 2.09 15.37 o
8 -4 1 3.97 16.27 16.37 o
9 -4 1 406.46 434.51 29.83 o
10 -4 1 112.83 141.43 31.13 o
11 -4 1 218.16 266.41 60.72 o
-10 -3 1 1.42 -13.03 33.34 o
-9 -3 1 1884.41 2028.76 106.68 o
-8 -3 1 886.48 944.47 40.71 o
-7 -3 1 5.19 3.64 18.39 o
-6 -3 1 1859.39 1803.72 60.78 o
-5 -3 1 37.82 35.26 10.87 o
-4 -3 1 3737.40 3534.54 61.18 o
-3 -3 1 11381.43 11241.28 335.89 o
-2 -3 1 168.76 179.85 12.89 o
-1 -3 1 1815.77 1951.06 44.44 o
0 -3 1 338.08 316.70 13.30 o
1 -3 1 305.62 303.64 28.99 o
2 -3 1 6090.65 5774.62 79.74 o
3 -3 1 1404.57 1211.44 39.61 o
4 -3 1 89.34 91.35 9.92 o
5 -3 1 18.76 8.62 9.03 o
6 -3 1 1867.79 1831.30 43.09 o
7 -3 1 507.76 482.39 38.89 o
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9 -3 1 588.79 599.24 33.88 o
10 -3 1 0.82 -39.96 39.96 o
11 -3 1 627.43 564.03 70.56 o
-11 -2 1 225.96 302.76 70.87 o
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0 -2 1 52.35 58.49 5.91 o
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11 -2 1 35.04 47.51 30.53 o
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-5 -1 1 7029.86 6737.29 148.44 o
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-3 -1 1 855.34 870.28 31.78 o
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0 -1 1 8353.04 8920.99 27.69 o
1 -1 1 2859.64 2924.52 123.54 o
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3 -1 1 2659.99 2596.90 60.54 o
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7 -1 1 369.29 394.27 23.71 o
8 -1 1 184.96 191.23 21.12 o
9 -1 1 8.30 8.94 17.98 o
10 -1 1 351.05 363.71 40.75 o
11 -1 1 230.61 213.87 31.04 o
-11 0 1 67.62 104.22 34.15 o
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-9 0 1 2015.61 2074.72 58.10 o
-8 0 1 556.78 544.23 29.55 o
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-6 0 1 1245.36 1299.37 49.92 o
-5 0 1 959.83 989.50 26.80 o
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-2 0 1 466.22 525.21 24.86 o
-1 0 1 670.49 843.43 16.65 o
0 0 1 2691.88 2315.73 22.33 o
1 0 1 6506.21 6462.48 129.83 o
2 0 1 4188.66 4250.63 36.57 o
3 0 1 1852.23 1918.96 30.94 o
4 0 1 258.11 281.69 14.60 o
5 0 1 166.68 163.80 14.22 o
6 0 1 6978.95 7310.35 82.24 o
7 0 1 886.41 976.24 37.12 o
8 0 1 14.97 7.94 15.90 o
9 0 1 444.08 492.10 40.40 o
10 0 1 1.35 -14.79 27.35 o
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-6 1 1 1338.34 1313.20 69.69 o
-5 1 1 3253.69 3206.55 172.42 o
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