#------------------------------------------------------------------------------
#$Date: 2016-12-10 04:30:45 +0200 (Sat, 10 Dec 2016) $
#$Revision: 189037 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/47/1544766.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_1544766
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.6944
_cell_length_b                   8.6944
_cell_length_c                   35.2843
_exptl_crystal_F_000             1312.00
_reflns_d_resolution_high        0.7431
_cod_data_source_file            is5465Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' kty309_0m in P4(1)2(1)2 (100K)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            238.89
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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 1 0 31742.37 30769.24 567.91 o
0 2 0 2287.99 2153.04 44.97 o
1 2 0 1244.53 1471.16 28.21 o
2 2 0 781.52 613.96 25.78 o
1 3 0 38.30 13.33 6.37 o
2 3 0 8567.00 8770.00 122.69 o
3 3 0 22692.85 22584.21 398.11 o
0 4 0 2175.34 2134.22 59.19 o
1 4 0 5321.19 5264.30 77.51 o
2 4 0 708.61 605.21 22.64 o
3 4 0 8713.43 8998.47 126.91 o
4 4 0 8998.22 9044.22 176.51 o
1 5 0 45.43 49.03 15.11 o
2 5 0 9498.55 9208.53 131.71 o
3 5 0 78.76 122.88 20.34 o
4 5 0 2534.10 2764.75 56.75 o
5 5 0 23.59 36.09 30.25 o
0 6 0 3065.03 3059.64 83.53 o
1 6 0 2490.09 2392.73 52.34 o
2 6 0 1653.97 1728.02 47.42 o
3 6 0 2666.00 2784.09 61.51 o
4 6 0 5.62 38.48 25.15 o
5 6 0 123.31 164.44 33.00 o
6 6 0 244.73 199.23 63.02 o
1 7 0 822.97 853.77 40.58 o
2 7 0 5824.48 5923.12 118.63 o
3 7 0 8588.38 8624.76 195.12 o
4 7 0 1060.60 1039.74 56.11 o
5 7 0 332.36 257.73 65.22 o
6 7 0 892.20 912.31 80.65 o
7 7 0 5.80 6.01 67.01 o
0 8 0 55.51 -11.18 52.28 o
1 8 0 562.77 567.31 55.24 o
2 8 0 197.88 164.74 18.43 o
3 8 0 68.91 114.25 20.61 o
4 8 0 675.04 702.77 57.94 o
5 8 0 4941.08 5216.85 172.49 o
6 8 0 67.79 33.87 26.50 o
7 8 0 110.30 58.94 88.75 o
8 8 0 6.42 -31.12 31.12 o
1 9 0 466.54 349.18 71.45 o
2 9 0 83.05 125.27 88.78 o
3 9 0 1132.61 1090.01 83.06 o
4 9 0 2402.65 2574.18 132.81 o
5 9 0 33.63 24.08 47.32 o
6 9 0 2069.97 2420.73 146.03 o
7 9 0 322.66 291.55 132.25 o
0 10 0 2992.08 3187.66 240.17 o
1 10 0 7.35 24.57 65.32 o
2 10 0 16.52 -6.18 67.49 o
3 10 0 61.51 59.42 71.19 o
4 10 0 28.72 55.63 61.68 o
5 10 0 277.88 165.92 93.76 o
6 10 0 1363.99 1446.07 136.55 o
1 11 0 1535.69 1408.02 177.32 o
2 11 0 1342.30 1516.05 153.52 o
3 11 0 41.34 59.83 76.71 o
0 1 1 7360.89 7210.93 95.10 o
1 1 1 4308.26 3995.02 57.54 o
-1 2 1 9595.08 9350.25 126.47 o
0 2 1 7763.51 7961.70 102.33 o
1 2 1 7456.12 7432.18 111.69 o
2 2 1 16887.48 16469.63 208.46 o
-2 3 1 2210.64 2391.33 40.49 o
-1 3 1 5993.52 6011.52 82.76 o
0 3 1 1629.16 1491.60 28.20 o
1 3 1 5145.84 5128.30 84.70 o
2 3 1 2118.77 2278.44 41.15 o
3 3 1 658.99 579.74 20.18 o
-3 4 1 3818.52 3621.02 62.29 o
-2 4 1 7075.82 7151.44 102.00 o
-1 4 1 716.97 740.64 22.28 o
0 4 1 7870.63 7607.52 108.00 o
1 4 1 561.14 643.31 18.34 o
2 4 1 6583.65 6599.19 98.92 o
3 4 1 4016.64 3825.97 63.39 o
4 4 1 349.92 401.74 23.34 o
-4 5 1 3766.47 3784.38 72.14 o
-3 5 1 9.09 0.12 18.36 o
-2 5 1 2580.97 2479.63 45.17 o
-1 5 1 12715.90 12887.05 175.73 o
0 5 1 467.63 504.63 23.29 o
1 5 1 11261.50 11403.35 166.57 o
2 5 1 1907.27 1870.36 43.05 o
3 5 1 6.54 1.84 17.26 o
4 5 1 3959.55 4020.37 74.34 o
5 5 1 2807.40 2996.11 60.52 o
-5 6 1 1061.54 1106.50 48.96 o
-4 6 1 1016.09 1073.62 44.12 o
-3 6 1 3612.99 3499.43 71.04 o
-2 6 1 864.23 914.80 35.40 o
-1 6 1 298.42 306.62 24.38 o
0 6 1 6832.84 6769.81 109.72 o
1 6 1 204.13 220.59 24.23 o
2 6 1 946.92 979.23 35.88 o
3 6 1 3668.11 3694.62 73.66 o
4 6 1 1276.50 1199.32 46.22 o
5 6 1 996.21 1058.72 49.42 o
6 6 1 1528.82 1732.52 80.08 o
-6 7 1 1037.29 1136.93 94.66 o
-5 7 1 466.35 496.50 68.22 o
-4 7 1 6659.49 6882.99 140.96 o
-3 7 1 1848.76 1922.56 70.28 o
-2 7 1 1097.75 1134.76 52.74 o
-1 7 1 868.45 862.11 40.61 o
0 7 1 6949.94 7042.76 113.85 o
1 7 1 977.35 949.76 44.73 o
2 7 1 1113.80 1136.27 48.76 o
3 7 1 1749.86 1738.71 71.16 o
4 7 1 6368.46 6483.44 137.16 o
5 7 1 441.51 501.31 60.62 o
6 7 1 1060.71 1148.10 87.65 o
7 7 1 574.55 473.37 61.10 o
-7 8 1 1278.86 612.33 219.20 o
-6 8 1 319.62 337.72 77.12 o
-5 8 1 239.09 307.20 70.74 o
-4 8 1 2328.66 2277.24 97.22 o
-3 8 1 1566.48 1734.95 78.74 o
-2 8 1 226.35 328.03 44.09 o
-1 8 1 3057.81 3085.40 110.11 o
0 8 1 190.99 201.00 41.76 o
1 8 1 3481.92 3471.24 107.06 o
2 8 1 518.11 292.04 86.40 o
3 8 1 1814.66 1809.95 91.56 o
4 8 1 2172.99 2208.27 96.23 o
5 8 1 277.45 281.91 63.96 o
6 8 1 335.48 369.84 64.48 o
7 8 1 1222.93 1204.52 155.74 o
8 8 1 398.97 534.96 133.15 o
-7 9 1 4.81 -28.64 66.85 o
-6 9 1 345.60 529.42 113.23 o
-5 9 1 322.65 248.41 80.32 o
-4 9 1 70.29 198.62 77.65 o
-3 9 1 1246.30 1283.02 95.11 o
-2 9 1 437.43 474.83 78.42 o
-1 9 1 288.39 261.48 40.28 o
0 9 1 2701.77 3048.10 186.63 o
1 9 1 306.42 257.35 28.07 o
2 9 1 658.19 708.55 74.76 o
3 9 1 1240.86 1252.18 92.34 o
4 9 1 23.85 101.28 65.93 o
5 9 1 415.55 511.38 80.30 o
6 9 1 224.25 238.66 76.36 o
7 9 1 21.78 96.89 198.05 o
-6 10 1 437.68 673.35 144.69 o
-5 10 1 30.37 3.54 59.98 o
-4 10 1 986.64 888.54 93.41 o
-3 10 1 964.80 941.25 100.21 o
-2 10 1 72.93 56.40 81.62 o
-1 10 1 357.05 296.42 29.11 o
0 10 1 13.71 235.57 40.98 o
1 10 1 381.54 321.39 74.22 o
2 10 1 19.49 4.66 74.08 o
3 10 1 1052.01 1095.98 104.22 o
4 10 1 893.02 802.38 87.90 o
5 10 1 9.39 -29.76 36.85 o
6 10 1 412.76 548.38 108.97 o
-3 11 1 2.01 -81.23 81.23 o
-2 11 1 359.13 254.08 52.22 o
-1 11 1 594.26 346.67 111.17 o
0 11 1 97.49 -85.63 118.31 o
1 11 1 609.73 399.77 155.55 o
2 11 1 313.58 252.87 87.95 o
3 11 1 2.51 82.05 87.80 o
0 1 2 2001.97 2014.44 30.89 o
1 1 2 242.40 187.98 6.88 o
-1 2 2 7835.76 8138.79 123.02 o
0 2 2 2383.28 2409.63 35.88 o
1 2 2 9038.59 9254.45 122.06 o
2 2 2 7802.36 7437.26 97.50 o
-2 3 2 3037.54 2884.22 45.77 o
-1 3 2 3935.77 3805.08 58.41 o
0 3 2 38009.80 37161.06 446.90 o
1 3 2 3778.87 3649.55 59.64 o
2 3 2 2464.77 2377.82 45.05 o
3 3 2 4243.58 4254.01 64.70 o
-3 4 2 280.07 337.06 20.87 o
-2 4 2 1136.54 1056.96 26.40 o
-1 4 2 9053.95 8758.51 124.35 o
0 4 2 10830.01 11239.46 147.24 o
1 4 2 9651.25 9224.52 128.97 o
2 4 2 928.18 772.88 24.74 o
3 4 2 223.51 259.32 19.81 o
4 4 2 889.32 858.86 28.33 o
-4 5 2 233.88 272.00 25.28 o
-3 5 2 978.86 978.47 31.58 o
-2 5 2 518.82 587.65 26.29 o
-1 5 2 3292.31 3316.06 58.06 o
0 5 2 927.05 898.52 26.22 o
1 5 2 3292.51 3283.00 59.10 o
2 5 2 567.94 647.06 23.12 o
3 5 2 817.52 913.59 30.85 o
4 5 2 73.06 89.51 23.08 o
5 5 2 13021.59 13097.11 185.76 o
-5 6 2 1369.31 1386.78 54.79 o
-4 6 2 4260.83 4426.30 89.37 o
-3 6 2 2751.72 2812.31 62.78 o
-2 6 2 819.37 799.43 34.79 o
-1 6 2 1730.88 1585.77 39.48 o
0 6 2 95.90 106.39 21.64 o
1 6 2 1850.24 1930.71 45.87 o
2 6 2 954.67 967.86 33.75 o
3 6 2 2817.84 2884.07 65.18 o
4 6 2 4707.77 4651.02 93.58 o
5 6 2 1396.50 1435.83 57.86 o
6 6 2 3168.36 3415.85 116.39 o
-6 7 2 33.55 -6.16 58.48 o
-5 7 2 2049.99 2295.36 91.97 o
-4 7 2 678.06 770.47 48.86 o
-3 7 2 174.27 151.37 32.37 o
-2 7 2 2530.33 2730.24 73.02 o
-1 7 2 1858.20 2052.20 49.79 o
0 7 2 4706.17 4639.42 88.96 o
1 7 2 2173.15 2154.78 59.17 o
2 7 2 2910.70 2756.47 82.95 o
3 7 2 66.54 77.15 18.55 o
4 7 2 814.11 966.41 54.06 o
5 7 2 2005.47 2167.42 100.00 o
6 7 2 69.34 108.79 55.92 o
7 7 2 20.99 9.57 28.75 o
-7 8 2 76.55 -30.47 75.77 o
-6 8 2 42.20 36.45 50.45 o
-5 8 2 96.86 19.66 43.40 o
-4 8 2 282.76 168.92 50.74 o
-3 8 2 2011.22 2110.08 93.81 o
-2 8 2 4100.81 4160.74 118.77 o
-1 8 2 1140.01 1112.38 66.42 o
0 8 2 2.99 -25.48 36.81 o
1 8 2 1366.72 1343.15 67.98 o
2 8 2 3600.55 3643.41 126.07 o
3 8 2 1976.99 2085.69 97.02 o
4 8 2 320.79 226.11 50.47 o
5 8 2 129.97 111.45 58.07 o
6 8 2 47.39 16.51 64.17 o
7 8 2 45.89 104.58 99.86 o
8 8 2 2712.38 1900.59 300.38 o
-7 9 2 336.53 279.92 133.38 o
-6 9 2 80.74 15.76 42.87 o
-5 9 2 38.00 93.69 77.55 o
-4 9 2 439.90 473.95 101.83 o
-3 9 2 1458.50 1511.30 103.37 o
-2 9 2 1773.92 1700.83 114.54 o
-1 9 2 1790.15 1768.88 93.92 o
0 9 2 121.54 123.41 36.55 o
1 9 2 1629.39 1509.57 96.47 o
2 9 2 1491.51 1388.97 95.34 o
3 9 2 1261.92 1336.99 98.50 o
4 9 2 299.13 80.62 98.52 o
5 9 2 27.08 120.35 70.58 o
6 9 2 122.90 215.72 81.84 o
7 9 2 280.68 288.30 130.00 o
-6 10 2 8.35 205.99 87.59 o
-5 10 2 442.88 388.01 94.77 o
-4 10 2 18.80 63.59 58.44 o
-3 10 2 2041.98 1887.61 129.92 o
-2 10 2 1089.41 1076.41 96.76 o
-1 10 2 178.69 246.22 39.38 o
0 10 2 125.67 139.06 68.52 o
1 10 2 178.14 132.09 78.12 o
2 10 2 881.99 1160.19 96.64 o
3 10 2 2331.51 2517.37 140.75 o
4 10 2 33.48 76.09 90.31 o
5 10 2 360.42 344.58 92.47 o
6 10 2 2.54 70.96 92.78 o
-3 11 2 452.70 244.67 117.80 o
-2 11 2 160.84 -31.86 84.90 o
-1 11 2 600.45 370.61 127.52 o
0 11 2 30.44 251.81 120.78 o
1 11 2 631.38 595.97 159.40 o
2 11 2 253.58 226.26 102.98 o
3 11 2 489.99 239.53 64.79 o
0 1 3 2178.17 2317.60 36.46 o
1 1 3 382.67 401.91 9.05 o
-1 2 3 52883.43 53620.34 712.74 o
0 2 3 413.63 334.78 11.00 o
1 2 3 57068.03 57087.35 687.72 o
2 2 3 2946.89 2961.50 44.95 o
-2 3 3 8887.12 9100.85 117.46 o
-1 3 3 6216.33 6157.42 93.01 o
0 3 3 6610.19 6614.62 88.60 o
1 3 3 6637.86 6614.61 92.89 o
2 3 3 7361.02 7625.22 110.59 o
3 3 3 14136.48 14032.22 179.67 o
-3 4 3 1640.79 1599.64 34.67 o
-2 4 3 9349.04 9798.62 133.80 o
-1 4 3 1263.12 1265.34 28.93 o
0 4 3 3428.09 3269.99 50.83 o
1 4 3 1181.76 1198.83 27.32 o
2 4 3 9043.57 9468.93 136.74 o
3 4 3 1434.56 1378.66 34.78 o
4 4 3 4687.33 4613.94 72.74 o
-4 5 3 2196.40 2232.13 49.48 o
-3 5 3 3572.22 3757.13 68.98 o
-2 5 3 5839.17 5939.62 93.19 o
-1 5 3 4623.43 4536.83 72.30 o
0 5 3 1304.80 1199.44 28.80 o
1 5 3 4441.15 4301.42 70.86 o
2 5 3 5786.44 5630.44 88.51 o
3 5 3 3913.58 4048.21 70.27 o
4 5 3 2191.44 2240.83 53.48 o
5 5 3 89.21 116.47 24.70 o
-5 6 3 349.59 314.94 34.05 o
-4 6 3 2747.98 2933.77 69.15 o
-3 6 3 1947.19 1900.14 48.72 o
-2 6 3 720.97 698.57 32.35 o
-1 6 3 1050.24 1203.46 46.09 o
0 6 3 11310.74 11327.58 169.60 o
1 6 3 1029.76 1082.80 44.32 o
2 6 3 692.53 681.15 32.53 o
3 6 3 1785.08 1780.97 53.67 o
4 6 3 2949.00 3097.01 71.73 o
5 6 3 211.64 209.36 32.84 o
6 6 3 2313.46 2244.58 87.95 o
-6 7 3 149.21 69.43 52.14 o
-5 7 3 754.80 949.14 71.72 o
-4 7 3 6.76 -2.51 34.11 o
-3 7 3 5000.41 4942.08 114.53 o
-2 7 3 96.04 70.84 33.46 o
-1 7 3 1215.49 1336.94 43.38 o
0 7 3 1147.17 1131.86 46.63 o
1 7 3 1183.72 1450.14 59.75 o
2 7 3 90.30 85.64 28.97 o
3 7 3 5064.98 4898.97 134.88 o
4 7 3 33.99 40.76 25.09 o
5 7 3 672.84 747.83 60.12 o
6 7 3 192.22 115.91 42.46 o
7 7 3 2100.56 2317.47 144.19 o
-7 8 3 22.91 -35.37 35.37 o
-6 8 3 703.87 698.31 89.36 o
-5 8 3 1240.27 1179.01 105.16 o
-4 8 3 1344.56 1254.62 71.45 o
-3 8 3 62.76 127.13 19.89 o
-2 8 3 1144.00 1235.82 71.12 o
-1 8 3 6913.10 7076.31 168.75 o
0 8 3 26.43 33.80 36.92 o
1 8 3 7284.90 7313.30 165.31 o
2 8 3 1359.05 1290.53 75.06 o
3 8 3 60.24 78.01 22.14 o
4 8 3 902.38 972.69 70.45 o
5 8 3 1047.93 1105.79 85.20 o
6 8 3 603.13 662.38 84.94 o
7 8 3 16.60 5.49 32.72 o
8 8 3 332.94 421.50 137.01 o
-7 9 3 304.45 168.27 105.39 o
-6 9 3 141.04 265.04 88.04 o
-5 9 3 165.20 252.86 94.18 o
-4 9 3 141.90 177.32 72.74 o
-3 9 3 2203.73 2271.53 122.82 o
-2 9 3 2363.69 2442.27 117.76 o
-1 9 3 384.16 252.04 38.87 o
0 9 3 1331.13 1317.51 98.41 o
1 9 3 387.55 464.79 66.05 o
2 9 3 2297.75 2403.31 120.64 o
3 9 3 2144.13 2139.52 114.64 o
4 9 3 167.06 171.15 61.17 o
5 9 3 234.37 322.41 68.28 o
6 9 3 223.41 309.69 84.09 o
7 9 3 239.63 366.36 132.84 o
-6 10 3 1855.33 2351.78 201.26 o
-5 10 3 52.29 192.39 123.09 o
-4 10 3 1282.52 1298.65 115.91 o
-3 10 3 467.64 371.98 83.03 o
-2 10 3 49.68 -27.07 66.77 o
-1 10 3 1034.55 1008.03 101.59 o
0 10 3 541.32 414.82 103.99 o
1 10 3 891.31 900.14 110.61 o
2 10 3 102.21 33.35 62.25 o
3 10 3 577.68 229.76 94.00 o
4 10 3 1222.77 1213.22 98.69 o
5 10 3 66.61 189.59 96.57 o
6 10 3 1707.47 1917.13 282.22 o
-3 11 3 186.25 -85.78 85.78 o
-2 11 3 335.14 206.51 48.91 o
-1 11 3 278.43 176.58 99.31 o
0 11 3 3.21 241.20 125.83 o
1 11 3 375.86 270.09 94.50 o
2 11 3 366.58 265.88 104.94 o
3 11 3 288.86 289.37 106.56 o
0 0 4 9446.69 9529.71 259.66 o
0 1 4 147.10 165.87 5.49 o
1 1 4 2843.00 2746.16 43.49 o
-1 2 4 9616.94 9840.54 140.41 o
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1 2 4 10252.75 10363.01 135.89 o
2 2 4 1851.80 1875.27 32.71 o
-2 3 4 6897.35 6761.20 98.96 o
-1 3 4 7179.33 7213.20 103.64 o
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0 4 4 138.23 112.07 11.77 o
1 4 4 166.89 141.61 13.14 o
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2 6 4 3994.11 3937.82 74.08 o
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5 6 4 411.67 462.13 39.81 o
6 6 4 22.59 -27.54 35.29 o
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-3 7 4 921.78 967.81 55.31 o
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-1 7 4 5183.16 5183.96 106.78 o
0 7 4 20.51 33.68 33.05 o
1 7 4 5034.81 5002.31 95.00 o
2 7 4 3891.25 3847.50 84.85 o
3 7 4 1353.34 1396.02 61.46 o
4 7 4 555.44 585.49 47.75 o
5 7 4 412.43 486.65 53.42 o
6 7 4 990.84 1103.47 86.81 o
7 7 4 233.89 167.65 71.84 o
-7 8 4 23.82 -69.15 86.66 o
-6 8 4 2535.15 2223.55 161.22 o
-5 8 4 3003.62 3425.18 148.52 o
-4 8 4 1121.80 1087.49 120.82 o
-3 8 4 247.03 237.42 35.89 o
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-1 8 4 2725.21 2687.46 92.28 o
0 8 4 232.81 207.43 38.78 o
1 8 4 2636.12 2528.52 93.18 o
2 8 4 618.00 642.98 55.39 o
3 8 4 164.15 229.76 52.75 o
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5 8 4 2928.60 3179.24 133.15 o
6 8 4 2531.86 2823.65 143.88 o
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8 8 4 49.83 -9.80 90.95 o
-7 9 4 95.32 90.73 100.32 o
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