data_2019455
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   7.3682
_cell_length_b                   7.3682
_cell_length_c                   3.3738
_exptl_crystal_F_000             366.00
_reflns_d_resolution_high        0.5584
_cod_data_source_file            ku3126Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' r51_0m in P-62m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            247.62
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z'
'x-y, -y, z'
'-x, -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 1 0 28669.67 29578.52 1027.78 o
-1 2 0 27022.43 30194.52 710.65 o
0 2 0 120.80 219.44 34.23 o
1 2 0 2139.57 2115.08 71.30 o
2 2 0 20107.88 19271.80 615.57 o
-1 3 0 2170.32 2268.52 74.91 o
0 3 0 61313.76 66793.64 839.39 o
1 3 0 741.93 696.75 41.67 o
2 3 0 1480.62 1458.26 93.63 o
3 3 0 22998.80 22637.57 585.43 o
-2 4 0 20684.14 20688.56 541.27 o
-1 4 0 841.10 961.53 52.66 o
0 4 0 1704.72 1748.49 65.75 o
1 4 0 19348.01 18148.72 265.08 o
2 4 0 1272.70 1350.30 104.72 o
3 4 0 771.87 832.23 90.43 o
4 4 0 14745.71 14670.97 501.90 o
-2 5 0 1364.81 1442.81 98.21 o
-1 5 0 18772.98 18161.63 334.19 o
0 5 0 12.05 19.42 30.76 o
1 5 0 2278.46 2259.62 100.87 o
2 5 0 12250.01 11646.97 266.69 o
3 5 0 263.03 290.65 74.02 o
4 5 0 555.54 769.08 98.00 o
5 5 0 6493.74 6230.75 335.34 o
-3 6 0 23876.56 23912.65 652.54 o
-2 6 0 1273.11 1311.70 86.23 o
-1 6 0 2302.54 2200.49 101.42 o
0 6 0 15954.80 15450.76 290.84 o
1 6 0 44.17 39.82 51.04 o
2 6 0 817.95 1002.71 115.89 o
3 6 0 6662.23 6913.03 241.69 o
4 6 0 20.64 27.34 85.09 o
5 6 0 45.04 199.99 91.10 o
6 6 0 2718.47 2710.36 317.86 o
-3 7 0 846.07 875.09 77.90 o
-2 7 0 11902.99 12151.87 404.04 o
-1 7 0 54.59 -18.68 37.35 o
0 7 0 1270.20 1093.79 96.59 o
1 7 0 11186.59 10464.17 285.53 o
2 7 0 154.60 147.22 83.70 o
3 7 0 299.70 240.67 115.65 o
4 7 0 7807.38 7503.63 272.86 o
5 7 0 26.42 19.39 89.84 o
6 7 0 2.27 -29.10 103.32 o
-4 8 0 14226.70 14443.69 460.64 o
-3 8 0 208.24 128.49 61.21 o
-2 8 0 797.05 768.01 73.68 o
-1 8 0 11059.79 10860.23 267.60 o
0 8 0 265.38 220.25 69.79 o
1 8 0 506.25 447.80 107.74 o
2 8 0 5991.61 6216.92 278.46 o
3 8 0 140.30 188.58 102.75 o
4 8 0 31.46 -5.01 93.08 o
-4 9 0 553.60 621.37 94.02 o
-3 9 0 7521.06 7635.67 250.08 o
-2 9 0 185.71 185.29 68.41 o
-1 9 0 481.07 470.40 84.76 o
0 9 0 4669.39 4387.52 244.81 o
1 9 0 173.98 147.94 114.18 o
2 9 0 103.75 76.97 98.12 o
3 9 0 2482.67 2482.95 215.39 o
-5 10 0 5975.41 6175.65 470.39 o
-4 10 0 26.99 30.08 63.06 o
-3 10 0 310.97 296.97 78.82 o
-2 10 0 5705.25 5409.38 211.98 o
-1 10 0 151.77 105.81 76.82 o
0 10 0 224.18 346.11 107.89 o
1 10 0 4651.26 4155.97 260.63 o
2 10 0 163.62 249.46 109.30 o
-5 11 0 40.89 80.94 75.97 o
-4 11 0 7502.98 7443.06 264.94 o
-3 11 0 136.15 181.82 79.62 o
-2 11 0 120.72 142.31 85.32 o
-1 11 0 4605.71 4634.36 272.72 o
0 11 0 246.27 217.51 114.93 o
-6 12 0 3378.56 3575.64 453.82 o
-5 12 0 28.95 171.56 79.14 o
-4 12 0 27.55 21.87 86.57 o
-3 12 0 2877.31 3280.07 199.29 o
-2 12 0 166.91 263.91 111.17 o
-6 13 0 1.25 109.04 117.81 o
-5 13 0 2461.12 2147.46 390.25 o
0 0 1 13942.30 14683.72 359.64 o
0 1 1 12600.58 12438.08 130.37 o
1 1 1 8223.76 7946.07 115.61 o
-1 2 1 6908.58 7011.06 138.17 o
0 2 1 23385.38 23519.42 208.24 o
1 2 1 16489.41 16274.78 168.46 o
2 2 1 2537.52 2533.55 116.95 o
-1 3 1 16978.65 16769.29 176.71 o
0 3 1 7170.45 7022.52 83.94 o
1 3 1 5583.09 5261.75 74.85 o
2 3 1 16815.01 15938.49 210.81 o
3 3 1 2579.06 2633.27 127.87 o
-2 4 1 3275.50 3302.63 77.71 o
-1 4 1 5839.22 5602.30 83.08 o
0 4 1 2402.82 2288.29 46.58 o
1 4 1 2795.67 2763.68 62.72 o
2 4 1 7691.83 7352.31 128.99 o
3 4 1 1749.57 1817.22 88.72 o
4 4 1 2786.02 2901.82 157.71 o
-2 5 1 16045.21 15291.31 165.30 o
-1 5 1 2383.88 2441.32 71.08 o
0 5 1 12551.86 12105.24 141.85 o
1 5 1 10688.16 10309.67 150.72 o
2 5 1 643.85 731.21 62.69 o
3 5 1 6394.23 6215.58 142.01 o
4 5 1 4563.07 4587.53 142.41 o
5 5 1 530.24 572.84 145.01 o
-3 6 1 2650.11 2721.21 105.51 o
-2 6 1 7650.54 7465.18 118.62 o
-1 6 1 11494.15 11118.32 140.35 o
0 6 1 1681.07 1760.53 68.40 o
1 6 1 3537.47 3476.65 102.76 o
2 6 1 7590.71 7259.07 159.02 o
3 6 1 684.43 740.32 75.66 o
4 6 1 1933.19 1943.81 115.31 o
5 6 1 2596.28 2715.38 142.70 o
6 6 1 315.01 423.72 123.62 o
-3 7 1 2053.76 2243.69 82.89 o
-2 7 1 621.06 656.94 54.13 o
-1 7 1 4101.42 3819.23 126.90 o
0 7 1 1168.95 1281.18 75.12 o
1 7 1 1546.03 1589.83 105.72 o
2 7 1 4018.05 4337.40 149.11 o
3 7 1 1325.56 1502.44 104.94 o
4 7 1 1784.61 1440.43 105.99 o
5 7 1 1858.04 1547.62 126.52 o
6 7 1 1208.09 872.64 235.57 o
-4 8 1 2840.68 2865.27 152.36 o
-3 8 1 6052.80 6037.70 136.34 o
-2 8 1 6910.00 6708.54 136.42 o
-1 8 1 1641.34 1718.99 87.33 o
0 8 1 3098.56 3337.38 130.65 o
1 8 1 3969.16 4063.77 169.33 o
2 8 1 562.75 438.56 105.89 o
3 8 1 1376.51 1288.35 121.60 o
4 8 1 1407.83 1243.42 124.54 o
-4 9 1 4769.79 5048.02 140.92 o
-3 9 1 752.57 871.07 69.45 o
-2 9 1 3668.99 3752.02 127.54 o
-1 9 1 4474.61 4493.96 144.54 o
0 9 1 414.52 402.81 77.03 o
1 9 1 2475.78 2433.80 154.39 o
2 9 1 2455.74 2368.88 157.07 o
3 9 1 257.92 286.85 88.57 o
-5 10 1 309.30 318.85 88.62 o
-4 10 1 2202.84 2297.03 100.60 o
-3 10 1 1369.41 1391.74 102.76 o
-2 10 1 408.18 412.25 63.88 o
-1 10 1 2848.07 2852.27 158.47 o
0 10 1 1152.98 997.25 111.01 o
1 10 1 693.89 718.31 105.28 o
2 10 1 1990.50 1655.80 209.93 o
-5 11 1 2424.56 2528.74 138.45 o
-4 11 1 1912.98 1892.36 121.04 o
-3 11 1 1340.89 1249.55 97.99 o
-2 11 1 2202.51 2226.76 146.37 o
-1 11 1 766.88 643.93 98.20 o
0 11 1 524.35 593.08 120.24 o
-6 12 1 372.51 410.25 124.12 o
-5 12 1 1790.30 1988.29 135.34 o
-4 12 1 1563.38 1498.63 119.75 o
-3 12 1 292.69 248.36 69.71 o
-2 12 1 1778.07 2240.60 220.78 o
-6 13 1 1187.35 1310.88 310.25 o
0 0 2 53953.64 53006.60 1027.73 o
0 1 2 101.83 110.02 17.20 o
1 1 2 14009.53 13309.05 195.46 o
-1 2 2 13079.93 12234.93 210.25 o
0 2 2 35.09 44.51 20.54 o
1 2 2 1049.57 1125.38 40.23 o
2 2 2 11283.18 10787.36 197.71 o
-1 3 2 1048.12 1128.58 40.86 o
0 3 2 32481.17 32674.92 319.62 o
1 3 2 415.03 524.00 34.14 o
2 3 2 796.09 813.90 56.62 o
3 3 2 13989.91 14066.19 323.46 o
-2 4 2 11618.41 11061.13 187.09 o
-1 4 2 492.66 622.54 36.44 o
0 4 2 1025.71 1052.03 44.29 o
1 4 2 11579.42 11714.54 165.91 o
2 4 2 706.87 816.24 54.07 o
3 4 2 513.28 647.63 74.62 o
4 4 2 9617.53 9869.69 328.12 o
-2 5 2 734.55 857.19 42.53 o
-1 5 2 11227.72 11306.82 149.81 o
0 5 2 13.27 18.04 32.34 o
1 5 2 1302.98 1332.41 73.22 o
2 5 2 7869.76 7710.35 170.26 o
3 5 2 171.04 112.30 64.52 o
4 5 2 339.12 423.82 83.72 o
5 5 2 4399.66 4334.65 284.04 o
-3 6 2 14550.63 14401.03 247.24 o
-2 6 2 691.63 796.96 57.48 o
-1 6 2 1302.85 1426.73 59.96 o
0 6 2 10107.30 10115.74 172.24 o
1 6 2 22.31 24.69 41.55 o
2 6 2 496.09 589.86 74.06 o
3 6 2 4472.76 4774.58 191.16 o
4 6 2 19.83 88.93 70.51 o
5 6 2 28.12 61.14 77.24 o
6 6 2 1870.67 1617.86 220.41 o
-3 7 2 567.99 636.13 59.25 o
-2 7 2 7642.69 7837.94 136.04 o
-1 7 2 35.34 71.10 40.22 o
0 7 2 854.58 952.28 75.74 o
1 7 2 7420.56 7384.78 226.73 o
2 7 2 83.70 -20.72 68.67 o
3 7 2 223.31 235.89 81.69 o
4 7 2 5377.95 5299.77 235.85 o
5 7 2 13.64 3.10 86.52 o
-4 8 2 9269.89 9216.64 293.29 o
-3 8 2 137.64 114.56 46.92 o
-2 8 2 488.81 484.27 60.06 o
-1 8 2 7331.77 7387.00 176.47 o
0 8 2 194.28 273.03 78.02 o
1 8 2 322.50 189.48 84.81 o
2 8 2 4090.06 3793.12 222.95 o
3 8 2 110.16 36.96 86.60 o
4 8 2 20.70 5.63 110.91 o
-4 9 2 331.47 384.30 63.54 o
-3 9 2 5057.29 5398.84 147.06 o
-2 9 2 103.23 47.99 49.76 o
-1 9 2 300.25 247.38 78.31 o
0 9 2 3190.73 3464.05 182.17 o
1 9 2 111.50 79.72 89.43 o
2 9 2 62.68 2.96 90.99 o
-5 10 2 4044.92 4362.47 258.70 o
-4 10 2 24.97 -7.98 50.42 o
-3 10 2 232.62 236.83 59.56 o
-2 10 2 3891.71 4448.18 227.03 o
-1 10 2 93.96 98.81 76.87 o
0 10 2 173.02 77.14 89.68 o
1 10 2 3234.49 3454.65 213.20 o
-5 11 2 26.19 -23.05 63.46 o
-4 11 2 5158.46 5855.71 187.07 o
-3 11 2 107.92 131.85 69.33 o
-2 11 2 75.53 -43.08 73.88 o
-1 11 2 3200.70 2981.25 198.51 o
-6 12 2 2349.84 2288.49 188.17 o
-5 12 2 15.53 104.87 78.71 o
-4 12 2 17.15 166.78 89.61 o
0 0 3 3433.36 3310.32 448.66 o
0 1 3 3867.43 3614.99 75.73 o
1 1 3 2228.98 2351.92 99.91 o
-1 2 3 1797.96 1878.35 88.74 o
0 2 3 7337.39 7189.30 113.46 o
1 2 3 5535.30 5399.15 101.75 o
2 2 3 729.68 849.34 108.34 o
-1 3 3 5711.74 5492.90 106.47 o
0 3 3 2097.57 2194.37 70.80 o
1 3 3 2179.91 2386.79 78.56 o
2 3 3 6321.86 6356.87 147.57 o
3 3 3 873.13 844.25 103.60 o
-2 4 3 988.88 1198.64 97.93 o
-1 4 3 2295.15 2527.70 87.84 o
0 4 3 1059.14 1222.39 62.12 o
1 4 3 902.50 1008.10 64.50 o
2 4 3 3226.17 3458.31 150.07 o
3 4 3 834.22 906.22 78.50 o
4 4 3 1051.76 1002.34 125.74 o
-2 5 3 6013.61 5921.98 131.75 o
-1 5 3 751.17 897.24 62.48 o
0 5 3 4948.29 5096.05 134.55 o
1 5 3 4400.59 4456.15 148.12 o
2 5 3 216.33 190.70 62.76 o
3 5 3 2850.57 3282.20 190.44 o
4 5 3 2126.74 2283.56 138.29 o
5 5 3 224.03 161.20 116.51 o
-3 6 3 897.73 969.72 86.10 o
-2 6 3 3193.37 3297.79 128.45 o
-1 6 3 4739.13 4771.94 141.63 o
0 6 3 587.78 549.49 73.06 o
1 6 3 1606.86 1571.16 123.01 o
2 6 3 3405.19 3201.45 157.26 o
3 6 3 255.96 114.00 70.40 o
4 6 3 929.13 811.26 106.61 o
5 6 3 1271.11 1264.65 129.70 o
-3 7 3 973.37 853.21 99.27 o
-2 7 3 207.57 262.25 61.79 o
-1 7 3 1870.91 1909.85 112.39 o
0 7 3 578.00 556.51 82.59 o
1 7 3 590.21 450.69 91.46 o
2 7 3 1903.77 1749.86 143.51 o
3 7 3 642.37 885.33 118.32 o
4 7 3 774.60 539.53 117.91 o
-4 8 3 1078.44 1156.29 127.17 o
-3 8 3 2696.58 3038.11 225.34 o
-2 8 3 3091.09 3016.35 191.37 o
-1 8 3 632.07 538.75 91.88 o
0 8 3 1451.78 1338.16 155.90 o
1 8 3 1879.14 1813.73 162.77 o
2 8 3 229.64 276.39 106.35 o
3 8 3 674.39 408.39 300.66 o
-4 9 3 2221.86 2529.63 150.87 o
-3 9 3 282.78 355.59 92.79 o
-2 9 3 1728.70 1708.46 183.91 o
-1 9 3 2130.81 2327.40 176.80 o
0 9 3 150.53 35.44 93.09 o
1 9 3 1204.84 1144.43 142.90 o
-5 10 3 122.25 283.95 127.62 o
-4 10 3 1065.90 1332.24 189.59 o
-3 10 3 665.17 648.51 126.04 o
-2 10 3 157.29 16.80 85.95 o
-1 10 3 1400.85 1327.62 149.69 o
-5 11 3 1181.17 1450.22 425.84 o
-4 11 3 838.71 761.47 183.08 o
-3 11 3 655.65 788.91 313.82 o
0 0 4 11524.06 10960.86 437.22 o
0 1 4 53.73 63.73 41.19 o
1 1 4 3484.66 3474.17 181.03 o
-1 2 4 3265.63 3526.41 155.53 o
0 2 4 0.05 -36.47 36.47 o
1 2 4 212.67 184.27 53.57 o
2 2 4 3062.70 2919.31 182.49 o
-1 3 4 195.49 184.82 45.42 o
0 3 4 7881.08 7699.99 185.84 o
1 3 4 117.60 96.32 63.57 o
2 3 4 174.56 149.24 92.91 o
3 3 4 3989.59 4009.64 433.05 o
-2 4 4 3138.50 3250.59 179.16 o
-1 4 4 154.30 101.21 49.64 o
0 4 4 325.33 370.83 61.10 o
1 4 4 3283.03 3254.18 176.65 o
2 4 4 166.04 126.72 81.17 o
3 4 4 191.74 198.02 92.44 o
4 4 4 3012.21 3051.78 307.64 o
-2 5 4 166.07 140.62 65.25 o
-1 5 4 3189.35 3240.10 135.88 o
0 5 4 13.41 -43.16 57.60 o
1 5 4 321.09 200.05 91.13 o
2 5 4 2408.68 2211.66 183.19 o
3 5 4 60.54 110.05 88.92 o
4 5 4 93.60 72.84 108.38 o
-3 6 4 4160.37 4236.03 309.12 o
-2 6 4 146.56 77.66 59.89 o
-1 6 4 306.49 149.18 72.34 o
0 6 4 3038.30 2719.98 200.60 o
1 6 4 7.28 -48.14 72.97 o
2 6 4 134.32 176.71 79.74 o
3 6 4 1442.36 1313.24 130.03 o
-3 7 4 215.75 229.56 76.52 o
-2 7 4 2335.24 2389.34 153.71 o
-1 7 4 18.23 -6.81 70.66 o
0 7 4 317.52 376.76 100.35 o
1 7 4 2377.92 2143.71 168.32 o
2 7 4 13.89 -82.24 101.06 o
-4 8 4 2892.86 3401.81 212.97 o
-3 8 4 52.38 36.59 79.39 o
-2 8 4 138.58 58.93 84.93 o
-1 8 4 2344.55 2193.03 216.58 o
0 8 4 88.88 64.50 107.62 o
-4 9 4 84.05 63.78 84.96 o
-3 9 4 1652.17 1547.68 170.41 o
-2 9 4 18.67 -24.22 90.20 o
0 0 5 472.71 379.17 229.15 o
0 1 5 796.64 930.95 93.12 o
1 1 5 320.22 315.06 105.17 o
-1 2 5 261.14 89.14 79.43 o
0 2 5 1424.74 1372.46 107.82 o
1 2 5 1126.80 1178.57 109.18 o
2 2 5 102.49 109.97 118.45 o
-1 3 5 1157.83 1238.52 150.95 o
0 3 5 299.36 201.64 70.80 o
1 3 5 494.30 561.30 105.38 o
2 3 5 1335.73 1012.37 129.93 o
3 3 5 126.43 182.70 132.60 o
-2 4 5 142.63 205.66 104.34 o
-1 4 5 524.74 653.16 82.17 o
0 4 5 262.76 286.39 78.70 o
1 4 5 128.39 -10.10 82.65 o
2 4 5 740.13 405.74 105.87 o
3 4 5 201.72 155.64 114.16 o
-2 5 5 1268.67 1286.86 103.76 o
-1 5 5 102.71 71.73 75.09 o
0 5 5 1076.88 899.85 121.80 o
1 5 5 991.44 809.03 127.41 o
2 5 5 22.57 63.67 125.79 o
-3 6 5 130.33 159.91 106.14 o
-2 6 5 726.97 733.62 100.60 o
-1 6 5 1072.26 924.66 150.62 o
0 6 5 82.18 113.58 94.28 o
-3 7 5 238.68 92.73 104.90 o
-2 7 5 20.62 90.21 122.38 o
0 0 6 1695.00 2103.05 497.69 o
0 1 6 21.88 21.92 160.56 o