#------------------------------------------------------------------------------
#$Date: 2020-09-25 08:57:49 +0300 (Fri, 25 Sep 2020) $
#$Revision: 256762 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108664.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_2108664
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   14.2790
_cell_length_b                   14.2790
_cell_length_c                   19.7589
_exptl_crystal_F_000             3744.00
_reflns_d_resolution_high        0.6878
_cod_data_source_file            je5031Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' knani in R-3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1212.85
_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+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 26276.21 26629.74 377.37 o
0 3 0 33473.09 32535.44 373.77 o
-2 4 0 467573.06 461021.50 5049.39 o
-1 5 0 526737.50 512053.59 3803.57 o
-3 6 0 177376.77 167445.58 1833.49 o
0 6 0 981065.44 982119.81 10556.95 o
-2 7 0 1618.88 2134.80 71.25 o
-4 8 0 276.43 504.11 87.64 o
-1 8 0 4269.76 4399.98 120.33 o
-3 9 0 11741.34 11955.15 283.22 o
0 9 0 49713.94 49036.79 807.19 o
-5 10 0 1380197.75 1409212.38 18916.47 o
-2 10 0 49128.11 48900.77 608.07 o
-4 11 0 32717.29 34242.03 402.27 o
-1 11 0 188579.78 190704.72 2545.41 o
-6 12 0 132150.62 133392.52 2208.63 o
-3 12 0 23613.51 23731.40 328.97 o
0 12 0 100588.88 101446.97 2666.74 o
-5 13 0 199.15 336.22 74.34 o
-2 13 0 2282.08 2384.79 200.67 o
-7 14 0 66514.30 67542.96 1447.40 o
-4 14 0 4815.86 5257.13 190.44 o
-1 14 0 3383.79 4325.79 263.31 o
-6 15 0 20861.12 20204.54 415.28 o
-3 15 0 3824.26 3863.83 223.27 o
0 15 0 123685.17 125125.27 5425.37 o
-8 16 0 8893.48 9219.93 480.91 o
-5 16 0 174225.81 176810.00 3941.22 o
-2 16 0 1448.03 1376.39 237.11 o
-7 17 0 16067.42 16172.54 425.48 o
-4 17 0 5976.77 5709.72 340.67 o
-1 17 0 48231.82 48551.09 2222.09 o
-9 18 0 105.66 297.26 236.53 o
-6 18 0 12787.10 11889.28 480.39 o
-3 18 0 6884.11 6328.76 559.20 o
-8 19 0 4544.51 4715.18 354.47 o
-5 19 0 244.98 172.42 233.25 o
-10 20 0 52098.18 55547.45 2797.16 o
-7 20 0 16181.09 16458.23 771.25 o
-2 3 1 84520.17 82574.41 770.35 o
-1 4 1 192593.47 190819.22 1502.87 o
-3 5 1 204726.80 201757.52 1647.19 o
-5 6 1 104.80 279.25 41.69 o
-2 6 1 51522.86 52635.78 578.68 o
-4 7 1 60429.36 57741.50 510.02 o
-1 7 1 35748.93 36946.62 354.64 o
-6 8 1 750.21 816.66 49.55 o
-3 8 1 227095.72 233097.80 1918.88 o
-8 9 1 137173.17 135821.81 1340.85 o
-5 9 1 25648.53 25341.29 296.09 o
-2 9 1 196065.92 194339.36 1826.22 o
-7 10 1 203558.05 202537.86 1914.82 o
-4 10 1 69052.77 69555.21 750.69 o
-1 10 1 11247.94 11677.11 240.70 o
-9 11 1 17116.06 17059.62 318.52 o
-6 11 1 31818.51 32236.24 383.53 o
-3 11 1 30588.72 30260.32 383.04 o
-11 12 1 11315.92 11882.30 341.23 o
-8 12 1 66327.76 67156.38 706.87 o
-5 12 1 123.11 356.82 80.87 o
-2 12 1 121382.67 125430.60 1728.34 o
-10 13 1 67745.68 67879.73 1240.28 o
-7 13 1 2936.49 2943.10 157.73 o
-4 13 1 94321.10 95438.16 1595.09 o
-1 13 1 44.34 9.00 142.26 o
-12 14 1 67194.98 67786.79 1639.82 o
-9 14 1 17116.28 17975.27 331.41 o
-6 14 1 18144.72 18706.27 365.45 o
-3 14 1 3706.01 4109.54 220.43 o
-14 15 1 38698.87 37270.73 1257.82 o
-11 15 1 26.03 884.47 136.32 o
-8 15 1 164272.48 164146.09 2270.65 o
-5 15 1 189.38 372.98 134.23 o
-2 15 1 122609.33 121822.57 3070.44 o
-13 16 1 37492.38 36753.58 878.99 o
-10 16 1 278.49 247.56 151.11 o
-7 16 1 344.46 554.54 152.07 o
-4 16 1 60223.39 59347.22 1191.81 o
-1 16 1 13359.08 13424.85 431.81 o
-15 17 1 21452.33 21910.51 1199.59 o
-12 17 1 12558.77 12287.41 437.44 o
-9 17 1 257.79 342.02 162.77 o
-6 17 1 23499.69 23399.57 633.04 o
-3 17 1 24054.23 23148.48 900.02 o
-17 18 1 1754.15 1818.44 296.99 o
-14 18 1 51908.09 53516.95 1380.41 o
-11 18 1 2860.70 3816.79 315.61 o
-8 18 1 76586.61 73645.39 1361.93 o
-5 18 1 1732.13 2146.61 277.32 o
-2 18 1 49662.53 47491.85 1959.07 o
-16 19 1 1937.91 1981.29 311.46 o
-13 19 1 15267.98 16143.60 552.81 o
-10 19 1 23185.94 23924.79 790.46 o
-7 19 1 19528.07 18924.68 600.62 o
-4 19 1 14582.82 14392.75 548.87 o
-12 20 1 65438.66 63343.44 1473.14 o
-9 20 1 21169.71 20954.05 768.59 o
-6 20 1 3738.87 4399.38 368.01 o
0 1 2 335957.44 334488.44 3637.00 o
-2 2 2 9703.22 9791.32 132.12 o
-1 3 2 93529.05 94325.34 721.63 o
-3 4 2 27033.82 29244.60 252.53 o
0 4 2 75411.84 74689.59 908.07 o
-5 5 2 52845.88 40867.30 464.10 o
-2 5 2 2786.90 3191.36 85.91 o
-4 6 2 333.96 587.02 63.57 o
-1 6 2 217762.41 221187.97 1975.52 o
-6 7 2 2466.68 2347.56 68.27 o
-3 7 2 17683.28 18436.70 196.25 o
0 7 2 36387.60 35949.45 547.42 o
-8 8 2 25957.11 26862.10 440.15 o
-5 8 2 38604.29 39052.65 406.26 o
-2 8 2 2733.34 3026.10 97.81 o
-7 9 2 42940.00 44092.93 405.92 o
-4 9 2 277798.69 281040.97 2605.04 o
-1 9 2 6277.51 7097.89 161.46 o
-9 10 2 153811.47 153780.58 1658.55 o
-6 10 2 109006.55 110246.79 1025.36 o
-3 10 2 11004.20 11564.55 189.01 o
0 10 2 5105.81 6197.95 339.38 o
-11 11 2 77450.82 75834.51 2307.02 o
-8 11 2 50666.95 50376.47 636.23 o
-5 11 2 102891.59 104362.20 1496.09 o
-2 11 2 10091.45 10276.26 588.08 o
-10 12 2 12781.39 13041.82 244.21 o
-7 12 2 7781.80 8150.29 183.90 o
-4 12 2 17213.22 17240.38 458.82 o
-1 12 2 6813.65 7072.49 291.15 o
-12 13 2 525.11 703.79 157.88 o
-9 13 2 19429.90 21229.99 417.20 o
-6 13 2 13974.46 14899.02 302.43 o
-3 13 2 16170.15 16893.21 376.70 o
0 13 2 9311.77 9570.26 910.35 o
-14 14 2 225285.58 224684.25 8041.42 o
-11 14 2 12456.39 12615.25 361.57 o
-8 14 2 28132.60 28882.99 467.56 o
-5 14 2 5077.67 5555.57 289.50 o
-2 14 2 206.70 859.06 171.87 o
-13 15 2 3899.07 4739.14 273.67 o
-10 15 2 17704.28 19438.72 574.99 o
-7 15 2 9100.77 9698.82 379.89 o
-4 15 2 38447.34 37760.93 746.52 o
-1 15 2 7605.89 8695.44 372.85 o
-15 16 2 6713.95 6995.84 393.68 o
-12 16 2 2407.77 2526.68 258.72 o
-9 16 2 1563.40 1506.58 192.98 o
-6 16 2 10351.42 9914.64 677.41 o
-3 16 2 30.19 -56.35 142.73 o
0 16 2 12069.05 10951.59 858.72 o
-17 17 2 14822.53 15472.14 1018.96 o
-14 17 2 1658.22 2161.70 284.30 o
-11 17 2 2612.02 2719.65 293.98 o
-8 17 2 677.70 893.74 176.60 o
-5 17 2 1149.81 1035.61 247.56 o
-2 17 2 9144.01 9339.61 396.25 o
-16 18 2 14854.75 14889.04 806.97 o
-13 18 2 64240.31 64376.46 1912.30 o
-10 18 2 58.53 826.63 180.89 o
-7 18 2 8735.43 9332.89 449.40 o
-4 18 2 635.41 1261.81 301.85 o
-1 18 2 363.30 175.04 210.58 o
-15 19 2 14713.47 15519.80 756.21 o
-12 19 2 2935.04 3866.31 328.89 o
-9 19 2 53470.32 51825.18 1182.07 o
-6 19 2 8349.32 8294.23 534.92 o
-3 19 2 7632.68 7265.80 483.70 o
-14 20 2 30544.70 29523.07 780.99 o
-11 20 2 2841.60 2630.70 415.84 o
-8 20 2 2639.85 3021.93 317.23 o
-1 2 3 125245.95 125288.48 912.95 o
-2 4 3 541405.25 546427.81 4311.55 o
-4 5 3 31.98 393.29 43.78 o
-1 5 3 41388.50 42029.43 402.16 o
-3 6 3 74539.84 74646.06 672.06 o
-5 7 3 42783.10 43080.61 403.43 o
-2 7 3 206.59 524.97 87.01 o
-7 8 3 105727.66 105638.46 876.75 o
-4 8 3 145403.08 146585.38 1233.70 o
-1 8 3 147268.89 142534.02 1528.24 o
-6 9 3 105660.98 106117.46 1042.72 o
-3 9 3 17973.43 17344.16 228.15 o
-8 10 3 400.95 845.49 78.54 o
-5 10 3 5715.58 6371.38 155.20 o
-2 10 3 11607.54 12633.12 370.72 o
-10 11 3 14010.87 14281.08 221.25 o
-7 11 3 90.81 175.38 46.41 o
-4 11 3 89019.41 90226.28 1004.78 o
-1 11 3 25840.56 26186.58 426.93 o
-9 12 3 60204.67 60723.21 770.99 o
-6 12 3 51405.57 51672.21 915.26 o
-3 12 3 34699.27 34591.10 529.93 o
-11 13 3 3650.65 4220.28 188.70 o
-8 13 3 124.06 444.81 107.46 o
-5 13 3 377.54 767.91 97.28 o
-2 13 3 76629.48 74975.95 1776.50 o
-13 14 3 8461.61 8212.42 327.06 o
-10 14 3 3579.37 4135.00 157.93 o
-7 14 3 34100.40 34604.53 607.90 o
-4 14 3 15533.76 16120.59 378.29 o
-1 14 3 15153.06 16467.39 450.37 o
-12 15 3 18825.74 18459.64 486.69 o
-9 15 3 8533.96 8627.34 302.61 o
-6 15 3 7126.92 7636.67 237.83 o
-3 15 3 45866.52 43361.87 857.30 o
-14 16 3 3414.21 4219.84 295.38 o
-11 16 3 7409.86 8354.51 307.67 o
-8 16 3 5881.48 5936.07 284.69 o
-5 16 3 58.61 892.54 163.43 o
-2 16 3 4809.52 5059.62 274.42 o
-16 17 3 1225.82 1653.56 257.04 o
-13 17 3 602.05 238.91 189.41 o
-10 17 3 14865.34 14228.71 409.39 o
-7 17 3 44059.34 42581.83 916.66 o
-4 17 3 31751.33 30334.96 692.42 o
-1 17 3 50970.98 48671.23 2103.00 o
-15 18 3 7756.82 7888.62 405.89 o
-12 18 3 9364.72 8999.95 438.02 o
-9 18 3 19416.28 19846.01 585.72 o
-6 18 3 5065.87 5377.04 377.13 o
-3 18 3 54.23 32.01 229.91 o
-14 19 3 1353.58 1324.65 240.21 o
-11 19 3 1156.06 1933.31 332.91 o
-8 19 3 225.21 347.97 217.13 o
-5 19 3 2216.50 2719.53 420.55 o
-13 20 3 478.13 869.66 236.70 o
-10 20 3 286.12 385.54 278.96 o
-7 20 3 2249.90 2400.24 299.34 o
-1 1 4 65476.07 60959.62 720.03 o
0 2 4 53669.29 53388.72 709.11 o
-2 3 4 222773.09 218644.56 1572.53 o
-4 4 4 6278.66 9387.02 161.45 o
-1 4 4 174045.03 177505.52 1564.70 o
-3 5 4 126915.23 125659.73 1052.52 o
0 5 4 71787.42 83316.04 1102.73 o
-5 6 4 296887.12 303707.88 2238.77 o
-2 6 4 4431.31 4803.85 96.61 o
-7 7 4 3092.34 3344.29 135.52 o
-4 7 4 147495.52 148517.72 1160.69 o
-1 7 4 65026.50 65297.79 750.79 o
-6 8 4 56565.13 57624.70 758.31 o
-3 8 4 205112.09 207335.89 1782.98 o
0 8 4 100720.35 96209.85 2327.03 o
-8 9 4 298304.44 300377.03 2562.84 o
-5 9 4 92853.83 94396.70 898.94 o
-2 9 4 96273.00 94290.32 1411.12 o
-10 10 4 2541.37 2169.37 142.84 o
-7 10 4 16786.85 17140.46 256.89 o
-4 10 4 1585.60 1982.41 102.14 o
-1 10 4 11598.43 11589.30 298.56 o
-9 11 4 1811.58 2141.62 94.17 o
-6 11 4 168596.34 174395.75 1670.87 o
-3 11 4 20980.83 21517.92 417.05 o
0 11 4 172112.66 175498.23 4987.54 o
-11 12 4 94038.67 94432.47 1447.21 o
-8 12 4 70734.84 71108.05 722.81 o
-5 12 4 63150.95 63741.26 967.12 o
-2 12 4 574.91 1081.00 168.47 o
-13 13 4 88248.65 90098.66 2095.36 o
-10 13 4 38975.09 40022.80 575.46 o
-7 13 4 27935.23 27949.61 382.12 o
-4 13 4 188549.27 187586.23 2885.40 o
-1 13 4 1193.45 1612.95 193.09 o
-12 14 4 38036.39 38812.73 668.15 o
-9 14 4 115802.90 120648.05 1594.06 o
-6 14 4 22192.72 23376.48 425.44 o
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0 14 4 92956.46 95250.18 4188.28 o
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-16 16 4 66237.46 66079.50 2580.71 o
-13 16 4 1918.85 1945.12 237.50 o
-10 16 4 66774.33 67531.55 1164.02 o
-7 16 4 173.86 386.19 121.76 o
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-15 17 4 5746.15 5892.10 325.05 o
-12 17 4 27498.49 26929.37 1006.09 o
-9 17 4 5869.79 5806.29 293.44 o
-6 17 4 92102.01 88256.02 1825.87 o
-3 17 4 31246.79 29904.99 992.23 o
0 17 4 33000.43 30968.40 2203.45 o
-17 18 4 259.39 458.70 227.00 o
-14 18 4 80626.21 80797.82 2371.51 o
-11 18 4 5580.38 5712.06 361.00 o
-8 18 4 70189.41 69123.76 1767.98 o
-5 18 4 7415.38 7565.11 468.49 o
-2 18 4 1850.31 2012.16 247.65 o
-16 19 4 3107.59 3423.70 343.14 o
-13 19 4 83366.02 81953.09 2231.62 o
-10 19 4 53356.12 51964.27 1078.06 o
-7 19 4 10205.95 11336.68 511.55 o
-4 19 4 27790.19 27268.11 1605.84 o
-12 20 4 1788.28 2029.59 512.37 o
-9 20 4 19716.44 19272.99 1062.79 o
-6 20 4 1407.21 1534.18 282.88 o
-1 3 5 1471002.00 1495886.38 12507.59 o
-3 4 5 263366.03 252007.84 1815.94 o
-2 5 5 910.36 1550.02 78.44 o
-4 6 5 127850.03 125155.84 955.56 o
-1 6 5 3157.03 3108.07 85.07 o
-6 7 5 141807.56 141845.97 1156.23 o
-3 7 5 848500.00 870016.12 8475.51 o
-5 8 5 26511.34 27071.18 311.37 o
-2 8 5 322160.59 316552.84 3820.97 o
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-5 11 5 13109.33 13241.76 233.47 o
-2 11 5 3475.85 3622.20 149.93 o
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-3 13 5 70515.62 72234.87 1541.34 o
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-2 17 5 7814.95 8385.96 401.06 o
-16 18 5 176.82 -13.93 224.50 o
-13 18 5 7796.61 8017.07 391.85 o
-10 18 5 28248.57 28119.00 712.04 o
-7 18 5 2511.95 4788.16 1459.68 o
-4 18 5 55933.69 51893.87 1029.87 o
-1 18 5 6947.99 6971.58 481.11 o
-15 19 5 35211.79 33265.49 1054.39 o
-12 19 5 19217.96 18181.25 574.41 o
-9 19 5 22114.77 21841.73 737.23 o
-6 19 5 8849.93 9166.31 786.87 o
-3 19 5 9146.12 9797.05 562.58 o
-11 20 5 70.92 214.14 264.37 o
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0 0 6 168282.47 174937.44 2661.69 o
-1 2 6 168.10 742.17 45.80 o
-3 3 6 95538.33 92647.30 936.63 o
0 3 6 85982.52 81362.91 1028.57 o
-2 4 6 24465.07 22592.41 221.69 o
-4 5 6 4192.12 5204.36 131.57 o
-1 5 6 56951.43 59665.18 513.77 o
-6 6 6 129500.59 125788.26 1413.06 o
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-2 7 6 4128.95 4122.74 94.25 o
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-4 8 6 212766.19 210761.16 1820.90 o
-1 8 6 59862.22 59772.53 626.35 o
-9 9 6 182351.77 182241.92 2206.27 o
-6 9 6 85214.89 86044.61 797.28 o
-3 9 6 3942.40 4030.70 127.06 o
0 9 6 97029.80 93077.80 2947.54 o
-8 10 6 20378.51 21432.02 307.74 o
-5 10 6 78607.10 77505.04 1072.79 o
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