#------------------------------------------------------------------------------
#$Date: 2019-11-22 08:25:09 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231196 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108543.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_2108543
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   8.5414
_cell_length_b                   8.5414
_cell_length_c                   41.4381
_exptl_crystal_F_000             2118.00
_reflns_d_resolution_high        0.6342
_cod_data_source_file            wf5152IIsup3.hkl
_cod_data_source_block           II
_shelx_title                     ' x166 in R-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            864.20
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -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'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+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'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, 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'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+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'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+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 716791.25 719427.50 17077.81 o
0 3 0 320119.38 295212.94 5228.91 o
-2 4 0 746846.56 719567.75 15340.17 o
0 6 0 128862.78 129088.92 2084.16 o
-2 7 0 91539.55 90959.57 807.42 o
-3 9 0 32549.13 32949.10 630.81 o
0 9 0 16561.38 16245.72 372.43 o
-2 10 0 15806.72 15800.08 339.21 o
-4 11 0 9246.18 9335.43 201.78 o
-6 12 0 6284.25 5568.10 305.60 o
-3 12 0 3864.52 4044.16 127.79 o
-5 13 0 2204.54 2284.01 132.44 o
0 2 1 30329.04 28639.40 744.25 o
-2 3 1 2470.62 1887.23 41.49 o
-4 4 1 13839.54 13826.32 247.22 o
-1 4 1 3735.02 3760.39 58.11 o
-3 5 1 11821.57 13261.50 187.87 o
0 5 1 1612.52 2018.18 128.87 o
-5 6 1 5045.54 4793.27 86.81 o
-2 6 1 13514.54 12571.94 144.74 o
-7 7 1 2139.71 1807.88 157.64 o
-4 7 1 5559.12 5687.09 119.77 o
-1 7 1 3930.88 3855.03 93.45 o
-6 8 1 2599.00 2627.78 93.93 o
-3 8 1 4266.74 4340.13 166.92 o
0 8 1 3436.79 3289.21 126.13 o
-8 9 1 1743.52 1873.58 67.69 o
-5 9 1 2094.90 2150.66 74.88 o
-2 9 1 1734.66 1790.03 117.69 o
-10 10 1 893.43 793.32 126.16 o
-4 10 1 1646.10 1679.31 83.38 o
-1 10 1 1131.49 1164.18 61.78 o
-9 11 1 763.98 691.48 71.47 o
-6 11 1 1105.96 1143.97 113.54 o
-3 11 1 708.44 593.36 98.98 o
0 11 1 559.04 644.98 127.99 o
-11 12 1 313.57 252.97 72.78 o
-8 12 1 626.15 521.63 62.26 o
-5 12 1 670.88 717.99 74.59 o
-2 12 1 551.71 661.99 80.34 o
-7 13 1 400.37 380.52 56.65 o
-4 13 1 377.59 430.16 62.06 o
-2 2 2 161953.75 155751.12 2506.93 o
-1 3 2 52429.43 48327.52 969.31 o
-3 4 2 53865.31 41698.02 490.41 o
0 4 2 90609.39 93499.77 1428.17 o
-2 5 2 69426.20 64958.02 588.76 o
-4 6 2 29129.79 32226.59 279.45 o
-1 6 2 18013.52 19820.22 350.71 o
-6 7 2 14948.09 14238.68 319.14 o
-3 7 2 9462.85 9986.60 271.34 o
0 7 2 6365.37 5695.77 170.51 o
-8 8 2 5511.43 6169.38 144.74 o
-5 8 2 8149.15 7993.51 230.42 o
-2 8 2 6241.92 5833.82 122.61 o
-7 9 2 2590.98 2648.41 81.85 o
-4 9 2 4201.27 4278.25 100.37 o
-1 9 2 3031.39 3251.13 115.04 o
-9 10 2 754.37 877.59 57.12 o
-6 10 2 2053.36 2509.22 100.54 o
-3 10 2 2689.96 3197.66 89.65 o
0 10 2 539.86 445.34 106.88 o
-8 11 2 462.73 565.96 73.57 o
-5 11 2 1131.54 1297.18 118.17 o
-2 11 2 384.97 339.55 93.76 o
-10 12 2 237.30 312.72 69.94 o
-7 12 2 382.42 486.11 69.67 o
-4 12 2 323.18 237.10 62.79 o
-1 12 2 113.49 81.25 58.85 o
-9 13 2 121.58 129.80 49.19 o
-6 13 2 81.71 77.56 48.88 o
-3 3 3 2507.22 3052.92 87.04 o
0 3 3 2854.23 3769.05 104.58 o
-6 6 3 1761.05 1522.50 86.82 o
-3 6 3 564.16 676.98 59.62 o
-4 8 3 852.64 1110.39 64.69 o
-9 9 3 610.67 858.87 115.05 o
-6 9 3 303.08 386.05 153.09 o
-3 9 3 973.59 1214.05 61.47 o
0 9 3 802.65 860.10 105.46 o
-8 10 3 506.95 435.39 54.55 o
-2 10 3 872.46 982.55 75.80 o
-10 11 3 377.07 452.48 113.58 o
-1 11 3 385.63 355.78 123.07 o
-9 12 3 341.77 414.24 80.45 o
-3 12 3 293.78 290.97 94.79 o
-8 13 3 328.03 395.33 69.15 o
-5 13 3 313.13 308.82 59.40 o
0 2 4 127272.49 101298.44 1980.83 o
-2 3 4 12270.57 16857.39 209.38 o
-4 4 4 26217.83 29956.02 381.34 o
-1 4 4 42551.67 38746.11 462.85 o
-3 5 4 35692.04 37126.11 476.66 o
0 5 4 14766.54 15521.92 327.47 o
-5 6 4 19503.05 19711.71 263.16 o
-2 6 4 28668.16 29998.00 295.53 o
-4 7 4 18245.30 17104.10 250.02 o
-1 7 4 9698.97 9875.70 164.35 o
-6 8 4 9891.46 9657.83 149.61 o
-3 8 4 10128.82 10555.84 217.72 o
0 8 4 6638.36 6952.24 235.41 o
-8 9 4 5475.70 5713.10 139.01 o
-5 9 4 6268.34 6829.51 109.07 o
-2 9 4 6126.30 5787.88 114.84 o
-10 10 4 2700.27 2630.36 249.51 o
-7 10 4 3693.37 4039.37 133.99 o
-4 10 4 4965.83 5178.59 147.49 o
-1 10 4 2722.58 2622.44 98.97 o
-9 11 4 1967.73 2088.51 110.13 o
-6 11 4 3051.78 2903.32 111.59 o
-3 11 4 2371.48 2294.20 90.70 o
0 11 4 1353.86 1341.66 180.07 o
-11 12 4 920.88 984.33 95.66 o
-8 12 4 1756.87 1768.95 88.22 o
-5 12 4 1658.19 1688.63 97.82 o
-2 12 4 1225.03 1252.53 84.17 o
-7 13 4 1119.71 1120.62 78.96 o
-4 13 4 936.61 895.79 75.53 o
-2 2 5 302277.44 385857.34 7740.77 o
-1 3 5 116869.02 103886.77 2141.56 o
-3 4 5 132259.95 138132.42 2677.25 o
0 4 5 150815.97 150360.88 2018.07 o
-5 5 5 59269.57 67502.26 780.38 o
-2 5 5 163360.33 166948.66 1783.58 o
-4 6 5 118843.48 122869.55 2463.02 o
-1 6 5 53889.39 59211.15 746.16 o
-6 7 5 34158.48 33108.43 433.58 o
-3 7 5 51169.91 50603.48 1027.60 o
-5 8 5 27753.94 26361.03 370.25 o
-2 8 5 30689.37 28647.07 558.75 o
-7 9 5 12215.42 12430.49 244.49 o
-4 9 5 16598.56 16943.96 231.46 o
-1 9 5 10145.00 10839.86 323.26 o
-9 10 5 5067.04 4700.89 119.35 o
-6 10 5 11217.25 11776.33 250.97 o
-3 10 5 7344.34 7827.16 263.23 o
0 10 5 4003.75 4011.39 198.22 o
-8 11 5 3421.78 3505.05 143.65 o
-5 11 5 4545.28 4915.00 132.29 o
-2 11 5 2790.03 2780.41 139.84 o
-10 12 5 1435.70 1283.04 109.61 o
-7 12 5 2329.52 2108.79 95.74 o
-4 12 5 2281.04 2088.16 88.00 o
-1 12 5 844.66 897.34 85.33 o
-9 13 5 743.82 666.80 59.43 o
-6 13 5 1014.78 940.18 71.87 o
-1 2 6 27567.39 25350.93 273.74 o
-3 3 6 34669.08 29786.63 544.50 o
-2 4 6 28362.04 25152.90 214.49 o
-4 5 6 10602.75 11641.19 134.67 o
-1 5 6 18966.77 17811.43 420.81 o
-6 6 6 4977.37 5210.42 105.48 o
-3 6 6 6694.04 7467.19 151.91 o
0 6 6 5123.68 5349.91 192.40 o
-5 7 6 5159.90 5051.02 159.17 o
-7 8 6 3613.89 3800.49 84.35 o
-4 8 6 1569.26 1615.84 107.67 o
-1 8 6 2621.57 2672.21 81.04 o
-9 9 6 765.14 928.69 74.25 o
-6 9 6 2108.11 2237.43 57.50 o
-3 9 6 2158.68 2209.87 66.20 o
0 9 6 632.84 637.64 86.40 o
-8 10 6 525.08 572.92 90.15 o
-2 10 6 745.40 792.67 113.06 o
-10 11 6 291.87 361.43 110.57 o
-1 11 6 191.60 178.02 98.98 o
-9 12 6 265.48 339.91 78.02 o
-6 12 6 245.35 329.63 105.08 o
-3 12 6 195.54 182.41 84.21 o
-8 13 6 167.88 136.56 48.74 o
-5 13 6 121.66 139.06 49.48 o
0 2 7 380256.09 434830.00 7870.48 o
-2 3 7 221806.94 215791.48 3900.52 o
-4 4 7 183665.22 207886.23 3792.00 o
-1 4 7 257834.64 236974.47 3763.79 o
-3 5 7 211040.22 221100.03 2319.42 o
0 5 7 105668.09 113104.73 1343.49 o
-5 6 7 79314.98 82279.60 1170.28 o
-2 6 7 138332.66 145504.78 3016.63 o
-7 7 7 51945.17 52705.38 668.59 o
-4 7 7 58779.05 58525.61 796.91 o
-1 7 7 44723.59 44403.48 606.80 o
-6 8 7 42639.02 41789.47 626.02 o
-3 8 7 34140.72 33365.73 447.52 o
0 8 7 29333.00 28407.29 509.54 o
-8 9 7 14485.91 15077.93 295.00 o
-5 9 7 23111.36 24490.93 331.35 o
-2 9 7 19341.09 18266.50 324.03 o
-10 10 7 5094.55 4909.30 253.65 o
-7 10 7 10272.48 10583.82 176.09 o
-1 10 7 6631.48 6420.12 267.65 o
-9 11 7 4005.66 4244.52 136.20 o
-6 11 7 6958.67 6849.11 158.30 o
-3 11 7 5214.40 5241.14 132.34 o
0 11 7 1878.04 1715.55 198.02 o
-11 12 7 1363.24 1433.83 108.65 o
-8 12 7 3305.00 3391.09 102.47 o
-5 12 7 3368.58 2928.15 97.37 o
-2 12 7 2052.92 2081.92 105.10 o
-7 13 7 1453.73 1500.56 78.19 o
-4 13 7 1143.49 1125.85 75.29 o
0 1 8 8317.14 8457.95 361.01 o
-2 2 8 90.60 2163.46 194.60 o
-1 3 8 23527.93 20504.12 291.31 o
-3 4 8 521.57 348.88 48.23 o
0 4 8 17389.05 18465.91 332.83 o
-5 5 8 10174.02 8231.49 119.96 o
-2 5 8 4550.37 4579.51 69.83 o
-4 6 8 8595.47 7979.53 87.03 o
-1 6 8 945.57 1184.10 63.98 o
-6 7 8 2976.57 3180.43 68.52 o
-3 7 8 5075.73 5247.41 91.20 o
0 7 8 1422.34 1363.13 108.99 o
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-2 8 8 4731.36 4842.86 88.42 o
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-1 9 8 1724.37 1635.94 75.94 o
-9 10 8 1047.97 1028.04 51.41 o
-6 10 8 1739.21 1588.07 68.88 o
-3 10 8 1412.94 1204.71 62.73 o
0 10 8 1402.56 1643.09 139.18 o
-8 11 8 989.97 1089.04 79.44 o
-5 11 8 1281.15 1270.77 135.50 o
-2 11 8 869.39 769.37 83.40 o
-10 12 8 599.53 574.17 72.68 o
-7 12 8 701.00 712.92 75.85 o
-4 12 8 916.93 986.71 72.47 o
-1 12 8 456.15 497.13 76.70 o
-9 13 8 440.93 383.25 53.75 o
-6 13 8 555.79 616.13 60.88 o
-1 2 9 3987.69 3331.44 62.73 o
-3 3 9 15727.19 11367.35 255.48 o
-2 4 9 395.95 737.48 30.59 o
-4 5 9 3781.43 2252.12 38.30 o
-1 5 9 67.44 1763.82 139.77 o
-6 6 9 2673.44 2735.52 107.47 o
-3 6 9 1541.01 1399.30 35.83 o
0 6 9 58.48 812.02 153.09 o
-2 7 9 3052.09 3455.72 69.79 o
-7 8 9 420.94 503.53 42.72 o
-4 8 9 1389.61 1410.38 51.87 o
-1 8 9 263.80 476.75 45.70 o
-9 9 9 629.90 544.91 68.52 o
-6 9 9 453.31 480.03 34.48 o
-3 9 9 742.36 780.06 40.62 o
0 9 9 530.49 638.92 89.55 o
-8 10 9 695.46 726.93 40.97 o
-5 10 9 226.07 295.26 48.75 o
-2 10 9 407.52 363.83 48.51 o
-10 11 9 261.10 221.13 63.28 o
-7 11 9 380.73 406.88 79.32 o
-4 11 9 415.25 457.50 80.64 o
-1 11 9 328.58 483.11 72.55 o
-9 12 9 191.75 244.34 66.69 o
-6 12 9 352.99 387.28 74.14 o
-3 12 9 206.64 269.83 61.23 o
-8 13 9 216.93 172.28 52.82 o
-5 13 9 249.06 301.67 59.40 o
-1 1 10 76945.88 68262.41 1138.76 o
0 2 10 37945.29 48870.44 726.67 o
-2 3 10 29240.40 26272.54 318.76 o
-4 4 10 18948.29 22278.41 298.60 o
-1 4 10 15502.57 13239.79 145.63 o
-3 5 10 15726.55 15683.36 166.51 o
0 5 10 13204.93 14036.23 197.54 o
-5 6 10 6741.96 6586.49 91.70 o
-2 6 10 16670.69 17474.37 204.49 o
-7 7 10 2121.95 1759.83 113.38 o
-4 7 10 8839.92 8193.91 100.86 o
-1 7 10 3083.79 3265.77 74.27 o
-6 8 10 3578.47 3043.74 64.88 o
-3 8 10 2823.95 2735.62 70.44 o
0 8 10 1076.55 1026.66 102.67 o
-8 9 10 589.56 563.11 36.77 o
-5 9 10 1207.56 1081.03 55.42 o
-2 9 10 605.10 755.10 58.54 o
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-9 11 10 50.20 -26.16 51.69 o
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-3 11 10 78.15 110.68 46.76 o
0 11 10 2.94 -31.09 99.46 o
-8 12 10 29.54 26.73 49.91 o
-5 12 10 32.82 93.82 54.72 o
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-2 2 11 63936.47 74737.62 1059.82 o
-1 3 11 123108.05 111029.46 1250.19 o
-3 4 11 83126.79 86664.66 797.80 o
0 4 11 91857.27 88634.77 1835.13 o
-5 5 11 53703.68 53235.40 650.75 o
-2 5 11 84069.39 86516.51 832.62 o
-4 6 11 44075.34 42208.34 463.42 o
-1 6 11 30114.73 32895.57 433.09 o
-6 7 11 28157.57 27719.12 294.37 o
-3 7 11 22448.51 21999.49 276.70 o
0 7 11 23463.10 23125.40 553.45 o
-5 8 11 16115.47 15518.37 184.06 o
-2 8 11 20040.71 18185.66 285.53 o
-7 9 11 11066.66 11649.58 170.98 o
-4 9 11 14448.01 14387.39 180.45 o
-1 9 11 8377.58 8467.30 188.89 o
-9 10 11 4270.56 4060.93 98.17 o
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0 10 11 2946.61 2588.71 123.54 o
-11 11 11 1759.69 1790.82 104.68 o
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-5 11 11 4947.56 5025.30 106.36 o
-2 11 11 2978.03 2636.85 86.72 o
-10 12 11 1761.33 1840.49 77.75 o
-7 12 11 2506.69 2299.36 91.02 o
-4 12 11 2269.03 1925.23 85.35 o
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0 0 12 546722.62 568404.44 11611.99 o
-1 2 12 173122.84 157231.88 1250.99 o
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-1 8 12 25509.04 25946.55 343.01 o
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0 5 13 6225.98 6521.74 195.15 o
-5 6 13 145.01 209.36 18.09 o
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-7 7 13 471.79 703.67 47.34 o
-4 7 13 1078.64 880.30 35.86 o
-1 7 13 1126.34 904.64 41.33 o
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-3 8 13 59.44 79.76 23.56 o
0 8 13 58.26 72.34 62.77 o
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-10 10 13 3.22 70.24 50.69 o
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-4 10 13 7.18 76.24 32.83 o
-1 10 13 1.98 43.60 39.49 o
-9 11 13 12.94 16.49 34.99 o
-6 11 13 31.51 49.14 36.58 o
-3 11 13 10.71 41.04 37.83 o
0 11 13 0.01 52.21 66.61 o
-8 12 13 0.28 32.72 44.51 o
-5 12 13 0.32 30.41 46.58 o
-2 12 13 4.12 70.90 46.44 o
-7 13 13 0.11 29.86 46.56 o
0 1 14 66161.92 70110.88 741.00 o
-2 2 14 145841.22 168344.59 1763.12 o
-1 3 14 41585.79 38129.22 314.06 o
-3 4 14 70956.45 82409.45 632.72 o
0 4 14 44549.66 45340.57 576.53 o
-5 5 14 20225.49 23314.43 270.83 o
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-1 6 14 23133.73 25172.41 257.98 o
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-3 7 14 11710.19 11670.83 128.81 o
0 7 14 11509.34 10720.03 197.24 o
-8 8 14 5263.30 6053.91 129.90 o
-5 8 14 9755.35 9910.01 117.99 o
-2 8 14 8688.42 8236.47 120.22 o
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-1 1 61 2464.49 2765.80 142.21 o
0 2 61 1795.16 1938.11 114.61 o
-2 3 61 1893.66 1986.00 99.92 o
-4 4 61 1100.94 1227.39 140.25 o
-1 4 61 1404.31 1413.43 99.68 o
0 1 62 150.58 89.62 73.10 o
-2 2 62 130.56 76.21 74.01 o
-1 3 62 109.56 113.23 57.43 o
-3 4 62 119.46 160.92 60.85 o
0 0 63 310.29 412.67 166.40 o
-1 2 63 267.94 422.22 64.10 o
-3 3 63 264.16 397.63 86.93 o
0 3 63 172.09 262.81 84.35 o
-1 1 64 474.71 279.38 94.59 o
0 2 64 453.55 469.92 87.96 o
0 1 65 3987.01 4146.05 196.92 o