#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:38:08 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232449 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108554.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_2108554
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   9.6292
_cell_length_b                   9.6292
_cell_length_c                   15.8051
_exptl_crystal_F_000             1080.69
_reflns_d_resolution_high        0.7108
_cod_data_source_file            je5022IIsup3.hkl
_cod_data_source_block           II
_shelx_title                     ' shelxt_a.res in P6(1)22'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            358.35
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -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 2895.19 2956.88 34.13 o
0 2 0 395.77 495.14 17.06 o
-1 3 0 2091.45 2492.25 27.29 o
0 3 0 38042.24 38433.65 235.63 o
-2 4 0 417.40 504.17 24.39 o
-1 4 0 77.45 116.67 12.89 o
0 4 0 6964.67 6903.38 94.09 o
-2 5 0 10853.20 11357.33 91.29 o
-1 5 0 4.05 37.45 12.65 o
0 5 0 3437.40 3777.16 87.87 o
-3 6 0 14703.42 13498.39 139.17 o
-2 6 0 646.92 655.10 27.05 o
-1 6 0 6777.34 6577.88 77.36 o
0 6 0 504.05 435.81 31.37 o
-3 7 0 1211.49 1304.00 36.43 o
-2 7 0 717.11 736.54 34.39 o
-1 7 0 1420.46 1502.15 55.89 o
0 7 0 278.09 344.21 49.49 o
-4 8 0 6.34 23.06 39.60 o
-3 8 0 1569.28 1584.00 55.48 o
-2 8 0 84.89 110.89 29.19 o
-1 8 0 1323.95 1323.27 57.15 o
0 8 0 407.34 408.45 55.73 o
-4 9 0 109.41 172.21 33.51 o
-3 9 0 633.07 654.76 43.47 o
-2 9 0 2869.00 2769.35 86.16 o
-1 9 0 520.59 459.27 46.45 o
0 9 0 13.34 174.33 52.66 o
-5 10 0 1403.06 1294.39 106.63 o
-4 10 0 337.79 351.26 40.49 o
-3 10 0 1056.98 1122.85 61.34 o
-2 10 0 880.29 900.00 62.53 o
-1 10 0 139.26 224.97 45.28 o
0 10 0 346.19 776.19 118.41 o
-5 11 0 538.15 581.14 56.14 o
-4 11 0 3.74 81.77 39.15 o
-3 11 0 1949.86 1989.60 95.58 o
-2 11 0 1623.54 1524.17 82.78 o
-1 11 0 138.68 253.04 56.09 o
0 11 0 451.47 336.12 190.99 o
-6 12 0 131.56 256.54 73.51 o
-5 12 0 222.01 316.72 60.55 o
-4 12 0 283.68 259.38 55.19 o
-3 12 0 2.33 77.86 45.89 o
-2 12 0 14.87 107.23 76.40 o
-1 12 0 570.46 543.02 248.15 o
-6 13 0 157.13 233.81 73.94 o
-5 13 0 0.77 31.21 69.99 o
-4 13 0 198.78 345.42 203.67 o
0 1 1 204.53 171.95 9.33 o
-1 2 1 44.70 51.50 8.28 o
0 2 1 24406.55 25371.89 128.42 o
-2 3 1 17548.69 17422.39 110.99 o
-1 3 1 17736.36 17628.28 99.02 o
0 3 1 1294.34 1353.38 25.34 o
-3 4 1 4157.29 3964.16 45.17 o
-2 4 1 89.54 156.84 14.02 o
-1 4 1 4058.50 3932.42 50.21 o
0 4 1 13891.36 14030.86 96.15 o
-4 5 1 584.65 589.33 22.81 o
-3 5 1 8658.99 8924.52 72.64 o
-2 5 1 8799.35 9298.86 84.28 o
-1 5 1 413.64 449.22 23.92 o
0 5 1 7515.12 7331.59 86.48 o
-5 6 1 7944.05 7988.10 86.03 o
-4 6 1 861.34 773.29 27.13 o
-3 6 1 931.78 1051.36 33.46 o
-2 6 1 996.49 1017.31 37.94 o
-1 6 1 8069.70 8001.68 95.60 o
0 6 1 9513.93 9770.55 109.95 o
-6 7 1 961.30 955.21 42.86 o
-5 7 1 182.75 197.36 19.87 o
-4 7 1 3214.33 3050.19 58.32 o
-3 7 1 3134.11 3096.99 67.29 o
-2 7 1 140.64 147.79 22.76 o
-1 7 1 807.13 905.69 43.83 o
0 7 1 151.90 199.67 27.61 o
-7 8 1 1314.21 1347.47 59.71 o
-6 8 1 174.67 186.35 31.00 o
-5 8 1 2296.79 2239.15 69.05 o
-4 8 1 824.36 775.55 41.98 o
-3 8 1 2563.68 2590.30 66.95 o
-2 8 1 124.01 203.74 29.90 o
-1 8 1 1188.67 1163.72 54.39 o
0 8 1 1188.94 1075.41 56.47 o
-8 9 1 824.50 978.63 63.46 o
-7 9 1 3473.77 3333.43 99.21 o
-6 9 1 2803.40 2656.55 79.14 o
-5 9 1 2382.77 2245.87 75.91 o
-4 9 1 2294.94 2190.22 79.53 o
-3 9 1 2703.72 2660.32 82.68 o
-2 9 1 3688.80 3478.90 89.59 o
-1 9 1 899.55 972.56 58.45 o
0 9 1 20.06 92.18 39.96 o
-9 10 1 621.61 683.53 61.21 o
-8 10 1 543.38 524.99 51.83 o
-7 10 1 1220.68 1199.08 67.15 o
-6 10 1 39.22 85.57 40.46 o
-5 10 1 168.71 259.01 38.43 o
-4 10 1 34.06 129.36 34.65 o
-3 10 1 1136.09 1153.04 59.77 o
-2 10 1 608.90 610.18 51.32 o
-1 10 1 621.61 739.66 61.50 o
0 10 1 95.40 88.56 47.66 o
-10 11 1 482.31 524.46 72.08 o
-9 11 1 282.78 331.48 47.40 o
-8 11 1 298.42 302.32 50.53 o
-7 11 1 1825.22 1784.86 93.27 o
-6 11 1 445.78 473.41 52.15 o
-5 11 1 414.67 471.90 51.73 o
-4 11 1 1805.58 1748.75 90.97 o
-3 11 1 339.46 345.25 50.78 o
-2 11 1 200.60 339.10 58.39 o
-1 11 1 442.53 381.51 65.53 o
0 11 1 97.97 258.20 71.46 o
-11 12 1 48.92 326.79 131.63 o
-10 12 1 25.33 120.61 60.67 o
-9 12 1 233.44 252.79 56.60 o
-8 12 1 869.23 766.51 84.27 o
-7 12 1 429.80 545.94 64.22 o
-6 12 1 497.33 526.20 60.77 o
-5 12 1 430.29 428.03 58.90 o
-4 12 1 802.59 883.71 78.72 o
-3 12 1 235.00 275.28 55.35 o
-2 12 1 19.39 100.06 64.14 o
-1 12 1 63.70 303.87 268.61 o
-9 13 1 116.03 200.34 93.19 o
-8 13 1 41.11 167.52 80.71 o
-7 13 1 106.65 153.31 68.62 o
-6 13 1 121.74 146.11 81.66 o
-5 13 1 73.61 150.14 135.71 o
-4 13 1 157.71 389.80 264.22 o
0 1 2 3517.85 3490.22 23.27 o
-1 2 2 4937.66 5510.70 40.66 o
0 2 2 17135.89 17027.51 98.73 o
-2 3 2 9037.75 9090.00 70.34 o
-1 3 2 8913.68 9127.07 61.97 o
0 3 2 349.44 456.30 16.85 o
-3 4 2 3010.77 3167.22 44.58 o
-2 4 2 18679.67 19009.72 113.60 o
-1 4 2 2532.96 2598.77 45.04 o
0 4 2 549.85 713.18 25.84 o
-4 5 2 5582.73 5293.79 65.69 o
-3 5 2 6399.62 6408.37 73.48 o
-2 5 2 6173.77 6105.50 72.87 o
-1 5 2 5489.34 5336.66 71.49 o
0 5 2 394.74 347.88 22.89 o
-5 6 2 1567.07 1656.57 35.93 o
-4 6 2 1667.96 1572.30 40.11 o
-3 6 2 86.83 130.28 20.02 o
-2 6 2 1477.61 1525.08 48.04 o
-1 6 2 1478.54 1579.06 44.12 o
0 6 2 1559.65 1477.01 45.91 o
-6 7 2 5972.79 5856.81 87.84 o
-5 7 2 2383.38 2472.88 55.54 o
-4 7 2 576.30 596.48 39.00 o
-3 7 2 668.60 718.13 40.97 o
-2 7 2 2164.90 2190.41 56.49 o
-1 7 2 6165.28 5940.34 101.05 o
0 7 2 587.91 583.47 35.39 o
-7 8 2 4093.41 4267.85 99.41 o
-6 8 2 3743.39 3508.36 76.88 o
-5 8 2 499.36 495.77 40.41 o
-4 8 2 1838.93 1827.10 60.68 o
-3 8 2 575.87 627.88 41.48 o
-2 8 2 3840.06 3625.41 82.56 o
-1 8 2 4122.35 4064.53 94.94 o
0 8 2 2.55 107.87 36.12 o
-8 9 2 1177.74 1159.95 68.27 o
-7 9 2 1014.11 1067.60 58.32 o
-6 9 2 82.87 141.06 29.18 o
-5 9 2 2468.88 2491.22 77.61 o
-4 9 2 2578.48 2427.65 84.48 o
-3 9 2 76.97 159.21 31.27 o
-2 9 2 1109.69 1090.93 54.13 o
-1 9 2 1101.69 1017.33 59.92 o
0 9 2 719.67 775.36 62.41 o
-9 10 2 437.74 517.66 57.10 o
-8 10 2 103.04 162.76 39.62 o
-7 10 2 240.44 314.23 41.13 o
-6 10 2 141.54 226.17 39.29 o
-5 10 2 20.30 112.87 35.94 o
-4 10 2 144.27 237.58 36.99 o
-3 10 2 266.91 328.94 40.78 o
-2 10 2 78.64 155.26 37.42 o
-1 10 2 448.52 394.98 51.31 o
0 10 2 916.54 893.47 74.62 o
-10 11 2 1151.07 1085.94 82.00 o
-9 11 2 174.06 262.99 53.75 o
-8 11 2 146.75 112.03 44.46 o
-7 11 2 832.31 832.86 74.25 o
-6 11 2 1050.69 913.27 72.27 o
-5 11 2 1121.89 1071.39 66.47 o
-4 11 2 836.98 886.58 65.46 o
-3 11 2 115.50 158.06 42.11 o
-2 11 2 173.16 242.82 46.05 o
-1 11 2 1163.17 1479.26 97.42 o
0 11 2 173.49 287.80 63.77 o
-11 12 2 370.07 349.47 117.97 o
-10 12 2 694.33 672.83 96.69 o
-9 12 2 305.06 357.94 55.19 o
-8 12 2 824.09 825.74 74.42 o
-7 12 2 495.20 474.86 61.16 o
-6 12 2 266.56 366.68 54.44 o
-5 12 2 426.68 501.25 61.75 o
-4 12 2 787.65 787.51 75.08 o
-3 12 2 326.40 366.04 63.99 o
-2 12 2 725.18 482.73 88.09 o
-1 12 2 336.96 318.56 159.95 o
-9 13 2 1101.00 842.85 129.78 o
-8 13 2 419.18 355.68 137.43 o
-7 13 2 1121.17 973.60 126.48 o
-6 13 2 1269.38 1315.99 155.72 o
-5 13 2 426.19 639.25 151.56 o
-4 13 2 964.21 1216.26 339.07 o
0 1 3 23.48 59.10 6.79 o
-1 2 3 0.47 15.56 8.79 o
0 2 3 23704.62 25024.39 143.98 o
-2 3 3 7256.89 6880.33 50.98 o
-1 3 3 7256.22 7076.34 54.54 o
0 3 3 1278.77 1242.99 26.27 o
-3 4 3 1288.70 1327.14 28.72 o
-2 4 3 9912.95 10318.26 81.69 o
-1 4 3 1593.30 1725.71 40.89 o
0 4 3 9586.53 9554.41 81.63 o
-4 5 3 11599.91 11557.66 99.24 o
-3 5 3 86.60 122.75 17.58 o
-2 5 3 165.08 191.55 19.07 o
-1 5 3 11584.70 11553.70 140.48 o
0 5 3 105.89 119.50 18.65 o
-5 6 3 670.33 683.81 31.54 o
-4 6 3 3116.50 2979.80 50.77 o
-3 6 3 161.16 144.60 20.69 o
-2 6 3 3137.63 3165.88 64.33 o
-1 6 3 696.35 725.63 37.94 o
0 6 3 1218.85 1317.29 43.68 o
-6 7 3 2561.48 2539.62 72.37 o
-5 7 3 8014.45 8109.68 100.96 o
-4 7 3 751.92 800.61 37.83 o
-3 7 3 728.28 810.15 40.32 o
-2 7 3 8045.66 7967.78 113.67 o
-1 7 3 2547.42 2564.14 68.25 o
0 7 3 452.68 402.66 35.82 o
-7 8 3 101.64 134.02 31.41 o
-6 8 3 524.72 568.70 39.36 o
-5 8 3 193.71 203.81 30.23 o
-4 8 3 1361.30 1281.59 51.06 o
-3 8 3 220.23 343.77 34.97 o
-2 8 3 582.48 634.82 40.32 o
-1 8 3 79.98 81.53 31.13 o
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-7 9 3 209.33 320.24 42.23 o
-6 9 3 1806.04 1800.94 71.37 o
-5 9 3 2039.79 1896.65 72.49 o
-4 9 3 2104.55 2019.12 73.56 o
-3 9 3 1684.84 1589.81 65.41 o
-2 9 3 228.13 231.59 37.18 o
-1 9 3 3931.36 3820.77 104.22 o
0 9 3 168.81 190.78 45.27 o
-9 10 3 454.32 530.39 53.69 o
-8 10 3 469.44 506.68 56.32 o
-7 10 3 250.70 346.82 46.89 o
-6 10 3 6.99 69.36 40.12 o
-5 10 3 0.13 50.46 40.40 o
-4 10 3 8.42 97.42 34.77 o
-3 10 3 223.62 351.89 46.50 o
-2 10 3 432.92 404.75 44.91 o
-1 10 3 483.92 513.64 58.78 o
0 10 3 553.19 806.82 73.29 o
-10 11 3 125.38 60.58 47.02 o
-9 11 3 218.19 228.12 51.35 o
-8 11 3 379.04 530.78 65.03 o
-7 11 3 105.18 243.23 50.43 o
-6 11 3 1313.89 1469.13 86.33 o
-5 11 3 1420.24 1420.31 74.78 o
-4 11 3 157.11 258.99 44.56 o
-3 11 3 408.45 556.67 54.26 o
-2 11 3 217.72 272.84 58.29 o
-1 11 3 118.37 248.02 82.35 o
0 11 3 49.75 110.62 56.96 o
-11 12 3 339.95 79.16 102.82 o
-10 12 3 674.35 607.51 90.45 o
-9 12 3 259.50 256.15 50.17 o
-8 12 3 816.56 787.90 71.30 o
-7 12 3 876.74 786.51 71.23 o
-6 12 3 0.26 62.66 40.74 o
-5 12 3 880.03 1096.80 83.11 o
-4 12 3 781.60 815.55 74.28 o
-3 12 3 289.14 351.17 72.29 o
-2 12 3 666.20 715.58 113.28 o
-1 12 3 298.74 196.54 109.01 o
-9 13 3 39.81 16.72 70.54 o
-8 13 3 126.47 147.89 84.11 o
-7 13 3 264.05 397.91 91.31 o
-6 13 3 265.74 198.64 85.56 o
-5 13 3 107.84 216.15 90.76 o
-4 13 3 60.40 -19.30 206.20 o
0 1 4 4875.60 4503.84 37.31 o
-1 2 4 1933.25 2212.19 24.17 o
0 2 4 10490.29 9832.62 62.26 o
-2 3 4 2397.12 2489.05 33.70 o
-1 3 4 2315.10 2399.27 32.33 o
0 3 4 39.54 62.37 12.08 o
-3 4 4 4461.46 4215.00 55.57 o
-2 4 4 48.67 34.07 12.95 o
-1 4 4 4560.05 4438.29 60.95 o
0 4 4 276.21 232.15 20.52 o
-4 5 4 4799.55 4667.87 56.15 o
-3 5 4 2202.98 2290.40 47.85 o
-2 5 4 2409.85 2495.30 45.25 o
-1 5 4 4947.16 4988.08 79.32 o
0 5 4 2601.64 2422.60 53.95 o
-5 6 4 1791.93 1742.38 45.61 o
-4 6 4 3608.33 3417.67 53.88 o
-3 6 4 1545.05 1564.93 44.76 o
-2 6 4 3985.25 3978.05 71.09 o
-1 6 4 1771.07 1780.34 54.20 o
0 6 4 27.35 85.02 23.30 o
-6 7 4 2916.76 2742.38 73.20 o
-5 7 4 702.66 760.42 35.28 o
-4 7 4 1351.30 1415.39 49.65 o
-3 7 4 1366.44 1422.22 48.04 o
-2 7 4 770.95 833.53 42.65 o
-1 7 4 2908.73 2932.40 71.89 o
0 7 4 3940.13 3788.27 90.21 o
-7 8 4 2952.11 2909.02 91.07 o
-6 8 4 2625.60 2484.65 73.02 o
-5 8 4 470.90 443.00 37.23 o
-4 8 4 7385.45 6773.59 107.64 o
-3 8 4 453.56 487.28 37.56 o
-2 8 4 2519.54 2385.78 69.99 o
-1 8 4 3092.04 3118.06 82.35 o
0 8 4 438.08 538.47 45.06 o
-8 9 4 587.21 562.23 49.14 o
-7 9 4 1153.73 1220.99 70.43 o
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-5 9 4 2018.26 1870.06 80.35 o
-4 9 4 1956.47 1863.12 72.75 o
-3 9 4 122.61 125.90 34.51 o
-2 9 4 1064.35 1112.23 58.67 o
-1 9 4 599.71 586.34 47.72 o
0 9 4 1.60 91.26 37.97 o
-9 10 4 1062.01 939.47 65.98 o
-8 10 4 180.52 270.95 45.85 o
-7 10 4 493.50 540.65 54.87 o
-6 10 4 177.32 174.23 40.37 o
-5 10 4 18.83 125.14 43.02 o
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-3 10 4 470.55 497.33 51.32 o
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-1 10 4 1108.11 1073.51 77.18 o
0 10 4 1332.31 1404.69 90.27 o
-10 11 4 920.20 957.10 82.69 o
-9 11 4 55.31 158.31 47.76 o
-8 11 4 118.24 204.60 47.97 o
-7 11 4 2075.93 1953.86 96.79 o
-6 11 4 81.23 147.75 46.34 o
-5 11 4 57.42 170.59 44.43 o
-4 11 4 2130.73 2014.59 97.66 o
-3 11 4 130.31 274.66 45.68 o
-2 11 4 48.40 134.52 44.81 o
-1 11 4 961.35 1162.29 86.86 o
0 11 4 47.62 188.04 63.88 o
-11 12 4 119.64 26.82 99.58 o
-10 12 4 520.20 460.54 92.59 o
-9 12 4 57.31 126.07 50.37 o
-8 12 4 113.67 129.59 47.06 o
-7 12 4 689.24 782.75 70.55 o
-6 12 4 478.91 527.58 80.94 o
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-2 12 4 524.98 766.45 116.24 o
-1 12 4 135.50 62.30 138.00 o
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-8 13 4 312.84 284.16 96.09 o
-7 13 4 649.12 461.10 135.96 o
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-4 7 5 1100.91 1096.69 45.86 o
-3 7 5 1163.08 1193.00 50.21 o
-2 7 5 381.53 393.87 26.80 o
-1 7 5 260.95 287.96 29.87 o
0 7 5 98.38 127.10 30.93 o
-7 8 5 3241.67 3058.24 93.75 o
-6 8 5 388.69 419.27 39.93 o
-5 8 5 684.71 681.08 43.09 o
-4 8 5 626.90 669.15 42.16 o
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-2 8 5 377.16 441.46 35.20 o
-1 8 5 3208.98 3023.46 82.07 o
0 8 5 409.72 474.32 51.91 o
-8 9 5 1041.32 1179.91 66.86 o
-7 9 5 1526.33 1484.12 74.07 o
-6 9 5 734.09 842.20 59.38 o
-5 9 5 704.38 744.39 53.31 o
-4 9 5 741.23 724.50 47.65 o
-3 9 5 716.05 823.70 52.59 o
-2 9 5 1471.35 1404.78 64.92 o
-1 9 5 992.53 1069.92 62.47 o
0 9 5 12.79 80.73 41.85 o
-9 10 5 476.21 568.42 57.43 o
-8 10 5 1019.73 1137.37 72.96 o
-7 10 5 987.26 872.39 68.77 o
-6 10 5 201.01 154.38 43.69 o
-5 10 5 72.61 176.47 45.08 o
-4 10 5 171.26 346.33 47.65 o
-3 10 5 1059.91 1023.83 66.94 o
-2 10 5 997.90 923.01 63.02 o
-1 10 5 500.98 559.04 58.13 o
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-10 11 5 385.52 359.32 53.18 o
-9 11 5 511.66 507.05 56.60 o
-8 11 5 106.02 143.94 45.92 o
-7 11 5 2477.08 2496.84 108.79 o
-6 11 5 275.17 321.89 51.44 o
-5 11 5 290.76 319.13 48.63 o
-4 11 5 2464.94 2417.98 105.43 o
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