# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
data_2230978
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   8.3381
_cell_length_b                   8.3381
_cell_length_c                   23.5508
_exptl_crystal_F_000             1560.00
_reflns_d_resolution_high        0.8189
_cod_data_source_file            fi2111Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' a in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            562.60
_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 2 0 256000.08 227114.95 14659.22 o
0 3 0 282204.31 228858.97 11971.82 o
-2 4 0 121647.78 128212.16 4953.23 o
-4 5 0 198116.22 129036.56 10049.05 o
-1 5 0 215092.38 200849.66 15666.62 o
-3 6 0 221017.25 248538.27 24128.75 o
0 6 0 142634.88 177563.88 12109.95 o
-5 7 0 74804.12 90356.11 4581.32 o
-2 7 0 81852.90 103441.52 5240.03 o
-4 8 0 72282.71 82869.38 4609.79 o
-6 9 0 51831.41 43626.73 3234.09 o
-3 9 0 50721.45 45475.48 5262.75 o
-5 10 0 35340.79 35424.61 1865.24 o
-1 1 1 167.02 80.69 5.37 o
-3 2 1 14507.58 11330.06 358.38 o
0 2 1 337.49 283.11 23.33 o
-5 3 1 4613.66 5186.02 139.73 o
-2 3 1 14193.06 10626.61 309.25 o
1 3 1 1803.81 1635.06 59.72 o
-7 4 1 76.35 126.52 33.03 o
-4 4 1 925.19 736.70 33.82 o
-1 4 1 1383.41 1517.24 59.73 o
2 4 1 1440.74 1270.19 62.12 o
-9 5 1 4479.14 3860.45 417.36 o
-6 5 1 8981.77 9552.52 517.04 o
-3 5 1 5639.45 6219.48 211.75 o
0 5 1 4969.44 4572.36 337.21 o
3 5 1 1378.88 1448.52 222.58 o
-8 6 1 7730.18 7000.08 707.58 o
-5 6 1 11208.97 10588.23 495.33 o
-2 6 1 1043.13 1059.33 50.48 o
1 6 1 631.65 793.30 67.29 o
4 6 1 219.58 524.68 219.72 o
-7 7 1 92.15 346.58 289.12 o
-4 7 1 58.18 201.04 103.56 o
-1 7 1 479.96 615.26 51.11 o
2 7 1 477.63 572.83 103.68 o
-9 8 1 3120.07 2383.81 264.37 o
-6 8 1 6616.50 6502.24 717.38 o
-3 8 1 1752.77 2091.15 190.80 o
0 8 1 492.97 557.63 87.16 o
-8 9 1 2580.09 2444.03 260.00 o
-5 9 1 5732.46 5589.88 540.20 o
-2 9 1 382.26 267.56 53.65 o
-4 10 1 196.47 213.82 55.65 o
0 1 2 29828.95 16112.98 1085.95 o
-2 2 2 186.07 131.94 12.32 o
1 2 2 18.54 210.95 75.80 o
-4 3 2 15980.23 13783.45 497.97 o
-1 3 2 18.58 81.50 25.90 o
2 3 2 1465.45 1333.18 61.10 o
-6 4 2 1958.15 1944.21 101.53 o
-3 4 2 16692.08 15881.08 513.99 o
0 4 2 32706.80 31598.66 784.34 o
3 4 2 23631.33 24025.37 1307.64 o
-8 5 2 314.28 287.62 40.77 o
-5 5 2 1470.03 1652.20 94.32 o
-2 5 2 1502.79 1415.04 49.71 o
1 5 2 451.87 582.82 52.99 o
4 5 2 717.83 761.49 75.46 o
-10 6 2 6471.72 5680.22 529.79 o
-7 6 2 7019.63 6773.12 637.40 o
-4 6 2 2171.54 2441.92 97.55 o
-1 6 2 350.00 568.64 37.09 o
2 6 2 366.77 457.44 55.19 o
-9 7 2 975.31 766.56 170.17 o
-6 7 2 7661.74 7164.38 802.78 o
-3 7 2 23336.08 26938.94 1853.10 o
0 7 2 15067.90 17130.39 1107.38 o
-8 8 2 5760.73 5649.71 1149.84 o
-5 8 2 230.74 319.83 126.20 o
-2 8 2 344.48 311.57 39.80 o
1 8 2 175.73 378.10 102.80 o
-7 9 2 1183.79 819.89 154.65 o
-4 9 2 765.26 931.96 90.64 o
-1 9 2 137.10 321.07 203.11 o
-6 10 2 5553.91 5689.60 511.06 o
1 1 3 77917.70 52828.71 3680.78 o
-1 2 3 76342.34 54317.11 3214.35 o
2 2 3 3209.34 3456.70 154.01 o
0 3 3 12923.50 9907.54 667.88 o
3 3 3 5731.61 5775.24 459.59 o
1 4 3 360.01 211.55 35.26 o
-7 5 3 1718.48 1840.81 159.04 o
-4 5 3 12084.37 11647.65 352.29 o
-1 5 3 492.58 594.29 44.52 o
2 5 3 4961.13 4019.60 491.53 o
5 5 3 3109.14 2675.02 359.06 o
-3 6 3 7908.94 8438.49 262.54 o
3 6 3 6.36 223.80 82.89 o
-8 7 3 195.22 178.26 72.55 o
-5 7 3 2369.56 2614.65 172.37 o
-2 7 3 4406.79 4759.94 323.46 o
1 7 3 1494.73 1570.35 174.48 o
-7 8 3 154.30 186.04 195.87 o
-4 8 3 1632.78 1876.20 138.57 o
-1 8 3 1198.60 1592.44 182.70 o
-6 9 3 569.51 300.73 85.03 o
-5 10 3 3576.65 3981.49 280.57 o
-1 1 4 117354.22 78992.96 3231.97 o
-3 2 4 47860.94 34142.67 1204.76 o
0 2 4 184192.42 170019.14 5311.60 o
-5 3 4 92212.25 95178.89 2711.42 o
-2 3 4 54703.43 43839.77 1571.95 o
1 3 4 59468.71 55464.01 3896.66 o
-7 4 4 19734.84 20686.77 750.67 o
-4 4 4 15607.07 12592.12 533.24 o
-1 4 4 67402.20 69465.98 2868.59 o
2 4 4 51465.56 53263.61 3452.30 o
-9 5 4 34648.47 31562.69 2195.79 o
-6 5 4 97877.36 103675.17 3002.58 o
-3 5 4 89376.23 97025.71 2615.81 o
0 5 4 68512.91 72870.01 2127.79 o
3 5 4 37768.87 32403.08 3546.36 o
-8 6 4 38143.72 37747.57 2874.75 o
-5 6 4 95322.22 102625.59 5264.38 o
-2 6 4 53470.62 58911.84 1562.95 o
1 6 4 25325.17 27507.27 1139.21 o
4 6 4 13587.03 12895.08 727.67 o
-7 7 4 4299.41 3753.31 323.88 o
-4 7 4 15846.55 17015.60 606.78 o
-1 7 4 30187.83 33686.82 1531.64 o
2 7 4 30782.23 31372.07 2516.07 o
-9 8 4 29007.52 20531.72 3792.86 o
-6 8 4 42667.74 46001.68 3621.34 o
-3 8 4 36748.87 43489.91 2421.75 o
0 8 4 22735.07 23115.56 4006.92 o
-8 9 4 30698.04 25323.26 4467.68 o
-5 9 4 32794.53 33251.41 2297.44 o
-2 9 4 33239.79 34386.45 3847.25 o
-4 10 4 12466.90 11868.36 1724.08 o
0 1 5 2039.03 1035.35 117.42 o
-2 2 5 1500.01 1165.56 58.84 o
1 2 5 4136.24 3233.04 170.11 o
-4 3 5 849.01 694.36 64.88 o
-1 3 5 2993.55 2509.24 101.13 o
2 3 5 10107.37 10411.63 367.86 o
-6 4 5 11149.08 10370.18 628.28 o
-3 4 5 1032.78 1051.68 43.27 o
0 4 5 398.31 413.85 83.85 o
3 4 5 386.06 538.61 59.76 o
-8 5 5 2342.98 2368.51 127.85 o
-5 5 5 402.80 461.05 64.36 o
-2 5 5 12342.26 12581.21 492.33 o
1 5 5 4737.60 4851.11 450.15 o
4 5 5 3779.78 3621.64 340.47 o
-7 6 5 634.94 594.33 55.00 o
-4 6 5 9589.15 9780.23 296.45 o
-1 6 5 3924.48 4491.51 178.98 o
2 6 5 5105.57 6239.81 291.87 o
-9 7 5 175.87 192.04 46.83 o
-6 7 5 686.81 658.62 148.34 o
-3 7 5 440.76 482.61 39.02 o
0 7 5 692.69 1047.95 92.94 o
-8 8 5 389.01 381.59 63.51 o
-5 8 5 2783.80 3000.89 165.18 o
-2 8 5 6131.26 6788.06 401.68 o
1 8 5 3643.93 3200.75 373.13 o
-7 9 5 217.66 254.47 69.44 o
-4 9 5 3374.85 3877.65 204.45 o
-1 9 5 3350.59 2781.84 363.35 o
1 1 6 311927.75 255944.56 12444.40 o
-1 2 6 316516.16 356133.94 21174.38 o
2 2 6 224268.78 266175.38 12936.90 o
-3 3 6 45669.36 41849.47 1551.22 o
0 3 6 185027.75 227070.58 17387.22 o
3 3 6 57079.80 66351.27 3253.86 o
-5 4 6 123030.07 126329.03 4530.10 o
-2 4 6 230355.41 285667.59 9431.78 o
1 4 6 117856.02 121999.70 5908.05 o
4 4 6 50141.64 48045.70 3347.60 o
-7 5 6 86326.17 87010.32 3716.15 o
-4 5 6 133862.92 156338.42 4925.94 o
-1 5 6 110599.18 132276.44 4534.51 o
2 5 6 70614.30 68179.19 10224.73 o
-9 6 6 40256.64 36288.48 2199.63 o
-6 6 6 59374.23 59851.07 2150.32 o
-3 6 6 53327.09 60225.64 1912.25 o
0 6 6 39225.63 45430.02 2132.72 o
3 6 6 43520.02 42558.15 2946.70 o
-8 7 6 34219.76 33208.31 2685.07 o
-5 7 6 94629.38 108891.91 3853.41 o
-2 7 6 68562.81 79921.86 2814.75 o
1 7 6 48273.04 47385.28 3620.57 o
-7 8 6 37864.96 36936.22 2662.58 o
-4 8 6 44870.56 53281.83 2568.23 o
-1 8 6 52710.47 52578.49 3886.74 o
-6 9 6 39012.09 41522.39 2156.71 o
-1 1 7 768.74 465.15 116.50 o
-3 2 7 7341.87 7150.18 265.51 o
0 2 7 2582.53 2627.05 226.00 o
-5 3 7 6216.34 6618.72 359.73 o
-2 3 7 9974.69 10889.68 334.67 o
1 3 7 16038.25 15823.73 886.34 o
-7 4 7 3002.20 2827.04 172.04 o
-4 4 7 418.94 494.07 39.03 o
-1 4 7 13901.86 14209.29 461.65 o
2 4 7 8419.10 8091.86 658.03 o
-9 5 7 321.67 497.01 67.74 o
-6 5 7 19141.52 19277.72 937.63 o
-3 5 7 8556.72 8762.45 248.54 o
0 5 7 328.75 467.48 249.88 o
3 5 7 2501.16 2364.75 287.66 o
-8 6 7 6022.56 5736.55 544.70 o
-5 6 7 22743.23 23782.98 765.38 o
-2 6 7 6193.59 6568.59 292.42 o
1 6 7 556.63 710.98 76.87 o
-7 7 7 303.35 329.26 51.17 o
-4 7 7 2173.60 2190.26 76.66 o
-1 7 7 413.32 560.97 62.80 o
2 7 7 519.08 567.28 152.28 o
-9 8 7 4104.32 3352.76 224.07 o
-6 8 7 6962.84 6969.56 733.45 o
-3 8 7 3021.94 2784.54 130.40 o
0 8 7 12.73 692.12 142.98 o
-8 9 7 2991.38 2563.84 190.42 o
-5 9 7 361.85 456.65 73.13 o
-2 9 7 385.51 665.06 88.17 o
0 1 8 26677.49 18312.59 1603.30 o
-2 2 8 38271.15 33801.45 1366.98 o
1 2 8 33823.02 29315.73 1942.07 o
-4 3 8 44749.84 48346.92 9138.35 o
-1 3 8 36615.63 38017.58 1204.28 o
2 3 8 6133.76 6614.12 252.65 o
-6 4 8 7147.64 6996.65 237.99 o
-3 4 8 46439.19 51668.60 1492.48 o
0 4 8 46094.89 50914.14 1861.72 o
3 4 8 40287.02 40725.54 3422.70 o
-8 5 8 3521.38 3136.46 183.81 o
-5 5 8 3006.38 2834.75 110.31 o
-2 5 8 6459.86 7115.53 242.26 o
1 5 8 2831.23 2886.09 229.64 o
4 5 8 2526.77 1792.04 165.27 o
-7 6 8 16316.20 16834.44 905.42 o
-4 6 8 6652.97 7006.70 271.74 o
-1 6 8 2908.62 3363.13 296.09 o
2 6 8 2982.37 3113.26 371.76 o
-9 7 8 1979.92 1650.28 228.87 o
-6 7 8 15999.93 17343.72 637.33 o
-3 7 8 39249.59 46576.15 2098.19 o
0 7 8 28816.61 31663.44 1929.41 o
-8 8 8 9886.29 9060.24 481.02 o
-5 8 8 3578.44 3723.25 437.38 o
-2 8 8 3090.87 3683.08 194.32 o
-7 9 8 2063.26 1995.32 199.53 o
-4 9 8 2263.74 1912.66 115.45 o
0 0 9 366.81 394.93 55.00 o
1 1 9 15780.60 10000.88 636.44 o
-1 2 9 20276.18 16581.00 1547.86 o
2 2 9 11326.17 10194.53 432.84 o
-3 3 9 8681.24 8542.17 317.79 o
0 3 9 2488.67 2282.89 132.81 o
3 3 9 162.27 283.84 46.94 o
-5 4 9 9339.46 9944.71 530.84 o
-2 4 9 8869.16 9710.77 294.90 o
1 4 9 3789.74 4092.95 202.48 o
4 4 9 1109.52 914.87 66.58 o
-7 5 9 99.69 203.84 43.16 o
-4 5 9 12184.90 13675.58 502.89 o
-1 5 9 5197.02 5341.21 234.33 o
2 5 9 4342.94 4760.73 766.43 o
-9 6 9 1136.01 1299.22 89.41 o
-6 6 9 4436.02 4843.19 275.23 o
-3 6 9 178.77 391.78 72.55 o
0 6 9 2287.43 2022.55 195.60 o
3 6 9 3732.80 3719.70 612.03 o
-8 7 9 1919.24 1710.49 327.28 o
-5 7 9 112.29 341.50 85.96 o
-2 7 9 3494.42 3502.76 323.17 o
1 7 9 489.92 568.21 93.32 o
-7 8 9 1878.05 1595.26 117.58 o
-4 8 9 1257.44 1336.39 152.90 o
-1 8 9 658.27 775.87 328.77 o
-6 9 9 919.46 744.93 114.13 o
-1 1 10 39138.62 31623.41 2348.76 o
-3 2 10 169588.19 148207.36 35871.73 o
0 2 10 139379.25 160313.73 11227.46 o
-5 3 10 41567.30 44084.06 1560.16 o
-2 3 10 171347.98 211562.81 6700.30 o
1 3 10 153849.55 171762.94 7416.33 o
-7 4 10 100911.09 117073.58 3640.84 o
-4 4 10 132944.64 147746.16 7807.92 o
-1 4 10 145450.81 178595.84 5588.19 o
2 4 10 43112.45 44214.81 4800.32 o
-9 5 10 30637.96 27320.45 1464.84 o
-6 5 10 28025.18 30720.87 2515.71 o
-3 5 10 44621.52 46977.50 1366.20 o
0 5 10 29323.66 29971.48 1645.59 o
3 5 10 41585.68 41736.91 5049.98 o
-8 6 10 35910.60 35232.43 1266.77 o
-5 6 10 32411.94 32755.49 1191.16 o
-2 6 10 37604.84 41266.73 1332.59 o
1 6 10 67450.66 74735.93 8922.46 o
-7 7 10 95866.20 99418.48 6384.70 o
-4 7 10 105557.95 122674.23 3873.72 o
-1 7 10 65375.86 71937.29 3248.61 o
2 7 10 24763.05 22184.94 2949.03 o
-6 8 10 35154.32 35085.97 1466.49 o
-3 8 10 40403.75 42461.18 1531.25 o
0 8 10 46921.99 42986.65 4589.39 o
-5 9 10 31359.90 32849.88 1571.74 o
-2 9 10 27224.16 27185.46 1358.86 o
0 1 11 1328.80 1254.94 121.55 o
-2 2 11 4422.40 4882.92 375.30 o
1 2 11 7142.85 6180.89 494.53 o
-4 3 11 6854.17 7054.39 522.77 o
-1 3 11 8528.85 8495.78 674.94 o
2 3 11 9458.13 10697.08 446.75 o
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-3 4 11 4967.42 5384.59 188.42 o
0 4 11 137.61 299.34 52.56 o
3 4 11 4439.23 4638.34 490.08 o
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-5 5 11 5.53 353.92 140.08 o
-2 5 11 6977.59 8100.68 252.58 o
1 5 11 9939.15 10847.01 997.06 o
4 5 11 1703.02 1713.74 234.48 o
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-1 6 11 10821.40 11030.83 743.64 o
2 6 11 9269.82 9744.40 1497.78 o
-6 7 11 913.75 853.95 70.41 o
-3 7 11 4623.04 5094.95 172.49 o
0 7 11 449.14 519.75 72.43 o
-8 8 11 2834.53 2457.60 140.49 o
-5 8 11 2342.38 2349.55 103.73 o
-2 8 11 6899.79 7043.71 475.95 o
-4 9 11 2280.53 2571.76 152.76 o
0 0 12 119105.45 145644.58 7335.52 o
1 1 12 19331.17 16377.54 1173.88 o
-1 2 12 21085.88 19393.09 1750.84 o
2 2 12 11822.23 12745.08 1481.43 o
-3 3 12 86083.78 98053.88 4121.51 o
0 3 12 91572.73 105635.71 8088.04 o
3 3 12 27692.47 30005.50 1244.69 o
-5 4 12 16201.71 16248.55 1332.52 o
-2 4 12 12721.75 13772.61 534.70 o
1 4 12 13037.08 13015.34 663.86 o
4 4 12 15124.38 15488.58 560.69 o
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-1 5 12 13449.02 13111.43 567.19 o
2 5 12 6359.10 6308.40 620.28 o
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-6 6 12 20977.10 21455.86 912.54 o
-3 6 12 26498.94 27281.48 805.70 o
0 6 12 30421.88 31282.73 2879.39 o
3 6 12 4581.96 3675.06 650.90 o
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1 7 12 11282.76 10909.95 1373.54 o
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0 2 13 1551.22 1499.36 232.06 o
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-2 3 13 6006.05 5983.62 345.44 o
1 3 13 2919.02 3387.47 247.42 o
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-4 4 13 6004.54 6597.75 294.99 o
-1 4 13 2254.98 2572.75 227.21 o
2 4 13 14203.36 14950.67 1072.32 o
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0 5 13 2732.53 2983.22 191.30 o
3 5 13 1899.79 1918.55 140.29 o
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1 6 13 1199.75 1235.40 81.25 o
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0 1 14 77614.38 86536.02 5175.42 o
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1 2 14 104817.38 101146.29 11762.15 o
-4 3 14 75103.56 86243.20 7863.70 o
-1 3 14 95795.27 108704.13 5172.51 o
2 3 14 89562.38 107554.97 7296.32 o
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1 5 14 74345.79 84768.58 4819.72 o
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2 6 14 44662.23 42034.53 5434.08 o
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-3 7 14 21475.50 22471.63 832.17 o
0 7 14 9536.72 8340.52 979.65 o
-5 8 14 42818.93 37670.06 1764.43 o
-2 8 14 40893.10 39324.02 2573.99 o
0 0 15 11793.49 13018.40 717.91 o
1 1 15 27720.18 26135.86 1964.36 o
-1 2 15 20559.89 19796.97 1973.27 o
2 2 15 5953.73 6654.83 989.14 o
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0 3 15 6825.05 7214.42 906.45 o
3 3 15 5083.27 5521.59 271.63 o
-5 4 15 7242.65 7917.55 759.52 o
-2 4 15 7905.40 9025.76 309.07 o
1 4 15 13819.47 15483.68 1282.54 o
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