data_2239530
_cell_angle_alpha                90.000
_cell_angle_beta                 97.446
_cell_angle_gamma                90.000
_cell_length_a                   8.8522
_cell_length_b                   9.4741
_cell_length_c                   23.5120
_exptl_crystal_F_000             1104.00
_reflns_d_resolution_high        0.8409
_cod_data_source_file            zs2295Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 10octam'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            388.52
_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+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 78653.39 77062.23 1894.47 o
4 0 0 41420.20 42353.58 1109.67 o
6 0 0 13432.94 13761.45 707.21 o
8 0 0 1273.97 1324.76 138.93 o
10 0 0 3080.69 3310.62 324.85 o
1 1 0 30.42 -13.93 9.29 o
2 1 0 11568.59 11219.28 256.43 o
3 1 0 241.69 238.95 27.81 o
4 1 0 28051.21 29412.33 561.88 o
5 1 0 4858.14 5384.69 157.61 o
6 1 0 24596.83 25037.27 517.12 o
7 1 0 1709.53 1484.34 96.67 o
8 1 0 13554.60 14628.37 638.77 o
9 1 0 15.73 14.16 90.31 o
10 1 0 9862.79 11243.65 648.75 o
0 2 0 63791.80 67465.07 2362.60 o
1 2 0 1725.30 1593.77 45.18 o
2 2 0 64750.71 62721.33 974.63 o
3 2 0 765.94 750.55 47.28 o
4 2 0 45728.95 46748.11 990.68 o
5 2 0 21.90 9.73 32.41 o
6 2 0 8206.91 8143.85 287.26 o
7 2 0 2.65 18.60 42.61 o
8 2 0 219.47 79.58 56.53 o
9 2 0 8.56 61.52 72.86 o
10 2 0 18.13 185.96 135.43 o
1 3 0 1800.34 1564.86 75.37 o
2 3 0 13948.18 14286.20 248.03 o
3 3 0 4411.33 4578.72 103.02 o
4 3 0 20041.53 19993.41 467.44 o
5 3 0 366.86 375.39 43.55 o
6 3 0 21427.17 22050.81 712.24 o
7 3 0 1476.37 1171.25 141.93 o
8 3 0 21434.54 22142.88 1279.22 o
9 3 0 1280.34 1104.14 158.66 o
10 3 0 13322.61 14693.76 585.04 o
0 4 0 34043.78 35385.34 1309.91 o
1 4 0 1262.81 1325.22 74.92 o
2 4 0 34475.61 35061.11 560.30 o
3 4 0 5213.22 5103.31 115.46 o
4 4 0 16994.27 16984.57 425.79 o
5 4 0 1673.43 1727.54 79.34 o
6 4 0 5348.77 5131.94 198.23 o
7 4 0 289.95 227.38 84.56 o
8 4 0 606.98 654.24 123.39 o
9 4 0 25.60 49.81 78.70 o
1 5 0 372.51 356.10 51.41 o
2 5 0 2478.45 2336.97 77.12 o
3 5 0 622.12 515.38 35.95 o
4 5 0 14330.24 14067.96 268.31 o
5 5 0 3364.54 3465.87 144.28 o
6 5 0 28192.50 29709.32 904.87 o
7 5 0 2354.11 2485.73 215.15 o
8 5 0 11842.01 12934.13 526.79 o
9 5 0 1294.96 1184.85 181.10 o
0 6 0 28593.70 29451.92 1150.93 o
1 6 0 12061.84 12152.80 310.21 o
2 6 0 20666.03 18963.33 378.71 o
3 6 0 3761.37 3544.18 113.57 o
4 6 0 16991.91 16720.94 552.17 o
5 6 0 3055.84 3369.47 212.69 o
6 6 0 3519.32 3731.30 239.24 o
7 6 0 1247.24 1179.05 243.32 o
8 6 0 228.32 248.77 98.16 o
1 7 0 1584.72 1593.16 90.21 o
2 7 0 2571.23 2264.34 104.51 o
3 7 0 566.21 503.92 73.20 o
4 7 0 571.61 456.00 90.94 o
5 7 0 1414.26 1473.21 166.97 o
6 7 0 4195.19 3456.32 238.55 o
7 7 0 1711.43 1574.10 190.11 o
8 7 0 5623.36 5547.34 337.72 o
0 8 0 24393.13 23957.91 999.81 o
1 8 0 4535.75 4570.86 169.87 o
2 8 0 13035.13 13417.74 357.90 o
3 8 0 839.19 739.47 107.64 o
4 8 0 17400.98 18234.60 620.78 o
5 8 0 2731.82 2625.58 214.35 o
6 8 0 1605.32 1586.12 185.94 o
7 8 0 454.90 411.82 118.44 o
1 9 0 833.76 634.85 92.66 o
2 9 0 794.10 662.16 104.00 o
3 9 0 2227.06 2186.54 181.39 o
4 9 0 4443.32 4569.84 263.66 o
5 9 0 1687.49 1473.62 178.80 o
6 9 0 3075.65 3424.55 343.99 o
0 10 0 11435.75 11047.96 582.84 o
1 10 0 3484.99 3812.02 312.45 o
2 10 0 7887.06 8184.09 352.38 o
3 10 0 2011.75 1894.96 182.51 o
4 10 0 1421.42 1619.53 183.22 o
1 11 0 104.12 267.57 106.56 o
2 11 0 328.53 299.58 138.26 o
-9 0 1 10380.58 11929.29 639.97 o
-7 0 1 24323.30 26091.14 772.89 o
-5 0 1 57071.50 61230.58 1586.33 o
-3 0 1 24901.08 24589.71 665.29 o
-1 0 1 45226.41 41837.74 2784.59 o
1 0 1 3212.70 2678.03 124.60 o
3 0 1 10241.40 10847.97 325.82 o
5 0 1 7562.25 7272.86 273.92 o
7 0 1 5406.51 5274.31 276.51 o
9 0 1 5709.42 5431.08 389.97 o
-10 1 1 179.16 23.37 78.67 o
-9 1 1 4130.79 4182.04 259.56 o
-8 1 1 91.51 -8.36 60.26 o
-7 1 1 53.03 30.73 33.20 o
-6 1 1 201.99 260.24 50.92 o
-5 1 1 1514.65 1378.59 113.32 o
-4 1 1 890.66 880.46 56.33 o
-3 1 1 30283.89 30428.05 562.94 o
-2 1 1 1388.96 1500.52 48.00 o
-1 1 1 67560.28 70335.80 1762.53 o
0 1 1 274.17 251.09 76.50 o
1 1 1 74099.84 73352.98 1718.18 o
2 1 1 3264.09 3241.08 153.85 o
3 1 1 66482.47 63169.52 1567.13 o
4 1 1 2885.43 3290.66 137.06 o
5 1 1 28676.76 28614.99 564.15 o
6 1 1 3592.11 3558.32 131.26 o
7 1 1 21705.84 22848.29 493.70 o
8 1 1 493.29 641.38 89.21 o
9 1 1 4901.15 4755.98 314.34 o
10 1 1 1.69 -34.21 98.08 o
-10 2 1 5.78 -50.85 95.89 o
-9 2 1 12761.29 14115.92 430.82 o
-8 2 1 862.08 874.65 102.38 o
-7 2 1 17913.65 18474.42 495.31 o
-6 2 1 2985.17 2921.01 116.05 o
-5 2 1 36356.11 36902.56 978.78 o
-4 2 1 31.98 11.25 18.02 o
-3 2 1 32770.86 31617.61 578.84 o
-2 2 1 20594.28 21389.21 409.33 o
-1 2 1 33811.93 36236.99 567.62 o
0 2 1 35.13 14.35 13.64 o
1 2 1 4777.72 4567.90 96.82 o
2 2 1 531.63 442.65 24.78 o
3 2 1 513.07 531.34 59.91 o
4 2 1 2518.92 2490.26 88.68 o
5 2 1 410.99 349.92 49.28 o
6 2 1 1799.55 1683.90 105.08 o
7 2 1 10805.74 10780.40 368.72 o
8 2 1 26.83 -0.95 52.30 o
9 2 1 12888.36 12708.77 504.68 o
10 2 1 115.05 343.84 159.60 o
-10 3 1 315.01 192.24 149.56 o
-9 3 1 4894.59 4560.02 275.30 o
-8 3 1 1784.87 1902.70 184.39 o
-7 3 1 5176.79 4750.02 204.14 o
-6 3 1 707.09 602.73 77.46 o
-5 3 1 230.67 231.68 41.75 o
-4 3 1 383.81 390.30 74.61 o
-3 3 1 17317.03 18122.51 351.98 o
-2 3 1 1948.10 2031.60 95.68 o
-1 3 1 7876.02 7408.60 178.08 o
0 3 1 313.57 209.40 32.87 o
1 3 1 57126.21 56201.54 973.12 o
2 3 1 3053.75 3114.45 82.56 o
3 3 1 53727.82 54981.34 874.54 o
4 3 1 7208.82 7503.04 195.05 o
5 3 1 32465.43 32713.00 632.64 o
6 3 1 918.00 824.69 68.36 o
7 3 1 13432.38 13222.15 489.15 o
8 3 1 87.95 94.07 72.78 o
9 3 1 6023.22 6077.34 327.57 o
10 3 1 554.97 391.00 118.61 o
-9 4 1 8130.56 9199.64 429.30 o
-8 4 1 1356.21 1454.48 173.82 o
-7 4 1 17152.15 16809.68 615.88 o
-6 4 1 727.26 622.45 76.51 o
-5 4 1 29761.96 30373.90 695.20 o
-4 4 1 3818.95 3714.30 111.25 o
-3 4 1 20086.75 19668.70 426.69 o
-2 4 1 8332.97 8329.05 158.53 o
-1 4 1 16908.37 17438.17 1047.99 o
0 4 1 1009.67 955.52 71.41 o
1 4 1 4983.11 4970.26 144.21 o
2 4 1 4.86 -11.66 10.20 o
3 4 1 3220.46 3146.53 83.49 o
4 4 1 378.99 407.91 33.88 o
5 4 1 3587.91 3336.58 124.35 o
6 4 1 53.53 63.86 58.06 o
7 4 1 11299.24 10936.38 441.09 o
8 4 1 2069.58 2313.26 210.84 o
9 4 1 10128.25 11381.15 1283.93 o
-9 5 1 2018.55 1714.44 206.99 o
-8 5 1 13.22 85.11 79.16 o
-7 5 1 1333.18 1260.77 161.24 o
-6 5 1 7.78 62.55 56.36 o
-5 5 1 525.52 466.99 61.47 o
-4 5 1 1775.76 1596.68 61.37 o
-3 5 1 2890.98 2573.71 75.76 o
-2 5 1 5240.51 5387.03 120.29 o
-1 5 1 29355.59 29593.64 1060.25 o
0 5 1 3940.18 3922.51 203.78 o
1 5 1 35609.79 37097.43 795.94 o
2 5 1 6064.85 6037.07 147.92 o
3 5 1 25023.46 24990.29 635.38 o
4 5 1 3231.24 2989.61 89.05 o
5 5 1 27324.61 27871.08 1188.99 o
6 5 1 623.25 675.03 112.47 o
7 5 1 15793.35 16797.30 605.51 o
8 5 1 185.11 170.99 87.15 o
9 5 1 2211.48 2512.38 240.84 o
-8 6 1 904.74 1001.20 167.16 o
-7 6 1 10935.74 11776.24 488.60 o
-6 6 1 8213.26 8726.66 383.85 o
-5 6 1 25702.20 26400.09 813.67 o
-4 6 1 5448.70 5149.81 182.06 o
-3 6 1 18316.76 18274.69 376.80 o
-2 6 1 4901.70 5015.28 121.33 o
-1 6 1 13445.29 14308.09 387.73 o
0 6 1 11657.45 12356.04 393.30 o
1 6 1 7085.48 6955.69 204.78 o
2 6 1 6649.80 6470.21 164.09 o
3 6 1 8.72 26.21 22.50 o
4 6 1 35.33 26.23 27.38 o
5 6 1 5658.75 5747.18 324.46 o
6 6 1 255.46 128.40 148.30 o
7 6 1 3784.28 3575.77 258.71 o
8 6 1 688.16 526.71 128.18 o
-8 7 1 62.93 31.24 80.97 o
-7 7 1 937.50 685.11 136.69 o
-6 7 1 51.23 112.22 69.52 o
-5 7 1 898.55 861.15 294.72 o
-4 7 1 47.12 67.47 55.95 o
-3 7 1 4908.78 4542.03 231.63 o
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0 7 1 5204.29 4892.09 210.73 o
1 7 1 13008.64 13210.37 344.79 o
2 7 1 10534.41 11387.45 270.25 o
3 7 1 28445.60 29369.12 687.68 o
4 7 1 1702.89 1788.66 160.33 o
5 7 1 19026.77 18755.32 1098.68 o
6 7 1 4682.51 4812.24 278.55 o
7 7 1 3179.18 3323.70 271.18 o
8 7 1 1297.76 1573.08 313.08 o
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0 8 1 2981.47 3000.65 136.66 o
1 8 1 2150.88 2060.74 111.66 o
2 8 1 151.61 162.12 44.19 o
3 8 1 3018.37 3023.91 330.42 o
4 8 1 551.85 443.27 96.90 o
5 8 1 111.27 75.98 73.20 o
6 8 1 821.75 877.51 224.33 o
7 8 1 1633.92 1483.82 308.53 o
-6 9 1 652.56 517.55 399.23 o
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1 9 1 13006.14 13652.55 688.14 o
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3 9 1 8965.56 8991.68 378.81 o
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6 9 1 2408.39 2250.55 289.07 o
-4 10 1 3420.06 3511.57 290.09 o
-3 10 1 3307.73 3559.95 231.85 o
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0 10 1 1619.59 1704.92 147.15 o
1 10 1 1847.14 1852.97 154.67 o
2 10 1 110.32 109.91 63.26 o
3 10 1 69.28 122.21 64.62 o
4 10 1 197.99 157.85 77.23 o
-2 11 1 1704.93 1559.90 251.40 o
-1 11 1 1436.16 1491.32 226.45 o
0 11 1 3879.88 3821.12 312.45 o
1 11 1 5467.00 5469.68 412.73 o
2 11 1 3977.20 4051.87 243.14 o
-10 0 2 13516.20 12603.46 683.59 o
-8 0 2 8299.38 8556.99 500.14 o
-6 0 2 18113.92 18555.79 571.39 o
-4 0 2 18312.63 18477.94 536.25 o
-2 0 2 2457.59 2427.29 100.61 o
0 0 2 32563.38 33294.14 670.26 o
2 0 2 6952.92 6151.08 274.63 o
4 0 2 18584.86 18630.77 532.72 o
6 0 2 23376.45 23262.36 689.70 o
8 0 2 19951.72 20492.20 662.30 o
-10 1 2 896.27 873.71 135.54 o
-9 1 2 220.84 291.03 86.20 o
-8 1 2 7891.33 8245.08 501.41 o
-7 1 2 982.27 1163.36 104.06 o
-6 1 2 14329.88 15001.08 342.69 o
-5 1 2 498.98 563.89 52.86 o
-4 1 2 66007.02 67580.89 1209.20 o
-3 1 2 3755.90 3731.17 102.99 o
-2 1 2 94783.09 92159.88 1592.05 o
-1 1 2 504.68 507.58 37.63 o
0 1 2 66594.29 64111.40 1005.91 o
1 1 2 1044.42 1092.01 32.88 o
2 1 2 63791.93 62038.77 1240.17 o
3 1 2 215.22 166.54 24.93 o
4 1 2 3221.90 2790.71 109.72 o
5 1 2 4817.41 5295.29 156.15 o
6 1 2 1126.67 1197.09 99.10 o
7 1 2 158.52 198.04 43.67 o
8 1 2 1309.67 1375.21 103.48 o
9 1 2 315.34 142.73 85.44 o
10 1 2 6343.94 6108.55 454.00 o
-10 2 2 10064.32 10593.65 644.52 o
-9 2 2 884.14 976.22 122.79 o
-8 2 2 18272.60 19434.31 641.89 o
-7 2 2 21.68 -21.64 68.24 o
-6 2 2 11640.97 11412.89 278.56 o
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-4 2 2 3706.05 3595.44 107.49 o
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1 2 2 8929.85 9457.04 311.84 o
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3 2 2 1304.72 1212.11 76.38 o
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5 2 2 6620.24 6035.74 169.53 o
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8 2 2 23894.66 25472.18 807.56 o
9 2 2 554.47 518.87 190.20 o
10 2 2 9521.18 9880.46 445.97 o
-10 3 2 684.85 1091.30 237.91 o
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-1 3 2 556.82 474.48 30.15 o
0 3 2 27789.08 28359.30 740.70 o
1 3 2 61.48 34.72 14.77 o
2 3 2 30448.96 30761.24 560.62 o
3 3 2 1806.84 1795.85 57.99 o
4 3 2 21489.23 22958.55 450.58 o
5 3 2 206.76 205.93 46.55 o
6 3 2 626.00 582.30 61.07 o
7 3 2 69.92 84.89 61.28 o
8 3 2 1390.33 988.01 141.14 o
9 3 2 102.18 153.54 91.51 o
-9 4 2 1520.20 1388.54 180.36 o
-8 4 2 12653.81 12221.69 492.24 o
-7 4 2 2752.46 2606.23 155.23 o
-6 4 2 10990.55 11156.27 426.24 o
-5 4 2 184.57 91.91 35.26 o
-4 4 2 5128.97 5061.01 160.34 o
-3 4 2 8.54 21.07 12.48 o
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0 4 2 11239.95 11902.96 354.98 o
1 4 2 2203.97 2388.74 76.27 o
2 4 2 20540.09 20201.92 458.86 o
3 4 2 7960.83 7606.45 158.25 o
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-9 5 2 387.64 413.77 122.00 o
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5 8 2 4513.45 4553.37 269.11 o
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