#------------------------------------------------------------------------------
#$Date: 2019-05-15 07:52:40 +0300 (Wed, 15 May 2019) $
#$Revision: 215170 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021618.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_2021618
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   7.8682
_cell_length_b                   7.8682
_cell_length_c                   52.5547
_exptl_crystal_F_000             1332.00
_reflns_d_resolution_high        0.8079
_cod_data_source_file            qs3082Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' nd1808_a.res in P6(5)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            303.71
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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
0 1 -64 181.16 176.91 1.59 o
0 1 -63 287.29 304.03 2.27 o
-1 2 -63 521.08 529.43 6.27 o
0 2 -63 163.15 164.20 5.32 o
0 1 -62 22.35 28.44 0.56 o
-1 2 -62 69.14 78.41 0.89 o
0 2 -62 220.82 246.61 2.42 o
0 1 -61 97.89 105.01 1.12 o
-1 2 -61 29.77 26.14 0.56 o
0 2 -61 216.51 226.39 1.85 o
-2 3 -61 14.21 12.90 0.44 o
-1 3 -61 26.47 28.51 0.69 o
0 0 -60 42.47 36.18 1.19 o
0 1 -60 211.97 204.47 1.73 o
-1 2 -60 64.97 71.52 1.06 o
0 2 -60 590.70 641.03 5.93 o
-2 3 -60 121.31 120.93 1.36 o
-1 3 -60 443.79 438.11 3.67 o
0 3 -60 3.34 3.60 0.34 o
0 1 -59 107.42 112.10 1.14 o
-1 2 -59 20.33 22.75 0.56 o
0 2 -59 242.67 255.79 1.97 o
-2 3 -59 103.37 97.10 1.29 o
-1 3 -59 182.61 186.52 1.95 o
0 3 -59 42.45 43.33 0.64 o
-2 4 -59 23.48 27.78 0.84 o
0 1 -58 94.44 101.43 1.31 o
-1 2 -58 86.98 102.65 1.06 o
0 2 -58 100.14 96.66 1.06 o
-2 3 -58 161.26 163.84 1.94 o
-1 3 -58 229.84 240.96 2.08 o
0 3 -58 8.07 8.93 0.58 o
-3 4 -58 52.55 51.17 0.75 o
-2 4 -58 266.64 268.00 2.70 o
-1 4 -58 16.45 17.23 1.09 o
0 1 -57 310.75 313.91 2.52 o
-1 2 -57 362.04 357.32 2.66 o
0 2 -57 146.94 152.09 1.52 o
-2 3 -57 917.19 896.90 10.54 o
-1 3 -57 236.12 239.51 2.08 o
0 3 -57 15.86 17.02 0.69 o
-3 4 -57 13.52 15.84 0.55 o
-2 4 -57 30.70 37.91 0.69 o
-1 4 -57 259.74 287.28 2.58 o
0 4 -57 109.07 112.90 2.74 o
0 1 -56 171.94 158.64 1.68 o
-1 2 -56 102.13 96.55 1.12 o
0 2 -56 129.14 137.50 1.49 o
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-1 3 -56 476.93 452.04 3.82 o
0 3 -56 298.02 306.05 3.30 o
-3 4 -56 74.65 81.18 1.14 o
-2 4 -56 242.04 264.36 2.54 o
-1 4 -56 64.59 67.85 0.89 o
0 4 -56 163.34 172.58 1.88 o
0 1 -55 119.08 105.53 1.40 o
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0 2 -55 7.40 14.12 0.64 o
-2 3 -55 78.29 74.69 1.10 o
-1 3 -55 108.94 116.83 1.48 o
0 3 -55 295.61 312.75 4.52 o
-3 4 -55 204.15 199.93 2.06 o
-2 4 -55 134.66 139.85 1.59 o
-1 4 -55 4.15 6.10 0.30 o
0 4 -55 199.45 199.35 2.76 o
-3 5 -55 84.48 91.23 1.68 o
-2 5 -55 1.67 2.02 0.38 o
0 0 -54 1014.83 1053.83 18.51 o
0 1 -54 626.28 617.49 4.79 o
-1 2 -54 16.11 12.30 0.59 o
0 2 -54 1005.13 979.44 6.95 o
-2 3 -54 571.31 586.44 4.50 o
-1 3 -54 273.41 280.87 2.71 o
0 3 -54 1114.66 1097.47 9.77 o
-3 4 -54 159.91 177.61 2.06 o
-2 4 -54 180.72 184.94 2.02 o
-1 4 -54 212.19 222.15 2.04 o
0 4 -54 7.40 10.46 0.38 o
-4 5 -54 190.95 192.24 2.25 o
-3 5 -54 396.45 407.21 3.43 o
-2 5 -54 94.21 107.83 2.07 o
-1 5 -54 95.16 100.34 3.91 o
0 1 -53 167.16 162.05 1.83 o
-1 2 -53 122.88 117.69 1.49 o
0 2 -53 160.80 184.17 1.92 o
-2 3 -53 73.01 72.35 1.14 o
-1 3 -53 67.80 66.66 1.06 o
0 3 -53 291.76 289.20 3.03 o
-3 4 -53 186.11 202.94 2.03 o
-2 4 -53 211.08 226.63 2.40 o
-1 4 -53 21.94 18.85 0.68 o
0 4 -53 80.97 90.64 1.15 o
-4 5 -53 225.69 240.47 2.36 o
-3 5 -53 102.93 116.51 1.19 o
-2 5 -53 5.75 7.38 0.34 o
-1 5 -53 32.91 29.77 0.85 o
0 1 -52 353.57 337.67 3.11 o
-1 2 -52 39.78 38.12 1.16 o
0 2 -52 4.58 8.63 0.56 o
-2 3 -52 85.59 89.50 1.27 o
-1 3 -52 120.19 107.29 1.64 o
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-3 4 -52 58.95 71.95 1.11 o
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-1 4 -52 122.03 136.07 1.67 o
0 4 -52 252.08 256.54 2.26 o
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-3 5 -52 2.32 3.97 0.30 o
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0 5 -52 168.73 169.24 4.93 o
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0 2 -51 220.51 208.06 2.15 o
-2 3 -51 93.67 90.90 1.42 o
-1 3 -51 159.83 155.46 2.46 o
0 3 -51 791.88 793.57 8.51 o
-3 4 -51 2.88 3.25 0.66 o
-2 4 -51 141.21 142.96 2.13 o
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0 4 -51 58.09 50.95 1.03 o
-4 5 -51 35.47 37.07 1.53 o
-3 5 -51 3.84 5.21 0.32 o
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-1 5 -51 344.65 376.11 5.30 o
0 5 -51 183.90 185.40 1.76 o
-3 6 -51 337.75 330.08 9.26 o
0 1 -50 532.49 524.72 3.76 o
-1 2 -50 160.54 143.17 1.50 o
0 2 -50 474.73 427.91 3.67 o
-2 3 -50 263.12 260.51 3.07 o
-1 3 -50 164.93 146.33 1.69 o
0 3 -50 388.37 376.04 4.38 o
-3 4 -50 198.84 209.67 2.40 o
-2 4 -50 48.86 49.29 1.03 o
-1 4 -50 120.47 137.26 1.43 o
0 4 -50 26.42 31.56 0.72 o
-4 5 -50 346.51 347.32 4.14 o
-3 5 -50 397.38 406.40 3.19 o
-2 5 -50 85.62 82.64 1.31 o
-1 5 -50 146.12 152.73 1.88 o
0 5 -50 290.52 288.77 2.25 o
-4 6 -50 125.29 145.26 2.19 o
-3 6 -50 36.13 37.79 0.64 o
-2 6 -50 92.64 91.25 1.88 o
0 1 -49 276.78 278.16 2.35 o
-1 2 -49 328.13 295.59 2.31 o
0 2 -49 405.46 390.97 3.23 o
-2 3 -49 292.00 285.02 2.90 o
-1 3 -49 68.91 66.70 1.21 o
0 3 -49 397.15 394.18 4.92 o
-3 4 -49 320.85 313.02 4.20 o
-2 4 -49 110.65 108.20 2.26 o
-1 4 -49 403.18 408.48 3.54 o
0 4 -49 202.78 191.84 2.11 o
-4 5 -49 62.22 68.48 1.03 o
-3 5 -49 464.39 487.16 3.75 o
-2 5 -49 428.48 442.80 4.06 o
-1 5 -49 145.05 154.78 1.76 o
0 5 -49 39.51 41.61 0.64 o
-4 6 -49 778.09 796.71 10.79 o
-3 6 -49 69.93 71.01 1.03 o
-2 6 -49 137.97 138.22 1.76 o
0 0 -48 5172.67 4950.64 96.76 o
0 1 -48 148.64 157.87 1.62 o
-1 2 -48 466.37 451.12 3.22 o
0 2 -48 482.24 470.74 3.60 o
-2 3 -48 310.93 303.12 2.93 o
-1 3 -48 1323.11 1265.08 8.88 o
0 3 -48 600.69 577.32 5.26 o
-3 4 -48 255.22 247.34 3.37 o
-2 4 -48 74.07 79.53 1.27 o
-1 4 -48 658.34 627.10 5.55 o
0 4 -48 177.15 185.70 2.54 o
-4 5 -48 166.64 169.15 2.14 o
-3 5 -48 21.50 23.37 0.64 o
-2 5 -48 117.78 122.36 1.64 o
-1 5 -48 326.99 336.60 3.14 o
0 5 -48 173.87 190.35 1.85 o
-5 6 -48 108.75 107.73 2.19 o
-4 6 -48 182.37 209.89 2.26 o
-3 6 -48 121.16 114.16 1.65 o
-2 6 -48 141.92 153.86 1.48 o
-1 6 -48 135.76 144.83 2.07 o
0 1 -47 108.67 104.21 1.48 o
-1 2 -47 596.26 562.45 3.83 o
0 2 -47 409.65 400.10 3.21 o
-2 3 -47 578.54 541.45 4.03 o
-1 3 -47 660.19 637.07 4.55 o
0 3 -47 260.76 243.17 3.62 o
-3 4 -47 37.86 37.56 0.94 o
-2 4 -47 168.22 179.58 2.03 o
-1 4 -47 12.23 12.93 0.69 o
0 4 -47 45.06 52.03 0.95 o
-4 5 -47 15.64 20.82 0.69 o
-3 5 -47 88.17 88.20 1.27 o
-2 5 -47 14.82 17.21 0.69 o
-1 5 -47 311.95 298.32 3.09 o
0 5 -47 4.67 5.43 0.32 o
-5 6 -47 6.83 9.28 0.34 o
-4 6 -47 725.91 783.48 6.97 o
-3 6 -47 20.47 20.94 0.75 o
-2 6 -47 200.10 217.56 2.50 o
-1 6 -47 69.94 77.14 1.29 o
0 1 -46 512.86 482.36 3.46 o
-1 2 -46 12.44 13.64 0.56 o
0 2 -46 256.11 260.36 2.41 o
-2 3 -46 401.97 385.66 3.14 o
-1 3 -46 153.56 145.34 1.67 o
0 3 -46 11.16 17.40 0.59 o
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-2 4 -46 101.17 101.65 2.48 o
-1 4 -46 383.37 374.54 3.83 o
0 4 -46 17.77 16.25 0.59 o
-4 5 -46 94.68 96.09 1.37 o
-3 5 -46 41.48 44.51 0.83 o
-2 5 -46 293.48 297.70 3.03 o
-1 5 -46 75.58 68.17 1.07 o
0 5 -46 121.40 121.54 1.38 o
-5 6 -46 284.62 301.14 2.70 o
-4 6 -46 96.07 114.44 1.51 o
-3 6 -46 250.39 266.24 3.76 o
-2 6 -46 28.87 25.60 0.69 o
-1 6 -46 295.09 292.28 4.16 o
0 1 -45 103.04 104.71 2.23 o
-1 2 -45 1039.07 953.94 6.84 o
0 2 -45 139.67 129.81 1.62 o
-2 3 -45 306.18 264.53 2.58 o
-1 3 -45 72.95 75.70 1.14 o
0 3 -45 337.02 338.35 2.84 o
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0 4 -45 806.40 799.23 8.09 o
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0 6 -44 217.82 217.61 1.91 o
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0 1 -43 1191.25 1169.41 10.30 o
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-1 4 -43 68.97 72.02 1.11 o
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-1 5 -43 72.00 74.34 1.04 o
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-5 6 -43 325.56 333.94 2.86 o
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-3 6 -43 226.31 230.54 3.73 o
-2 6 -43 287.43 282.17 2.41 o
-1 6 -43 50.56 45.89 0.62 o
0 6 -43 235.38 255.82 2.23 o
-5 7 -43 77.18 77.10 1.46 o
-4 7 -43 637.69 709.94 5.31 o
-3 7 -43 23.18 21.54 0.62 o
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0 0 -42 4027.97 3936.75 76.56 o
0 1 -42 10.97 15.91 0.89 o
-1 2 -42 2003.25 2055.27 16.55 o
0 2 -42 662.19 662.57 6.72 o
-2 3 -42 101.34 99.80 1.44 o
-1 3 -42 171.28 171.77 1.93 o
0 3 -42 628.51 609.35 5.03 o
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-1 5 -42 264.19 258.64 2.90 o
0 5 -42 26.64 18.96 0.59 o
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0 1 -41 73.81 79.82 1.78 o
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0 1 21 506.51 510.88 9.06 o
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0 1 22 1079.52 1080.78 12.35 o
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0 1 23 560.45 544.94 4.31 o
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0 2 23 3989.13 4135.24 42.41 o
-2 3 23 670.87 706.42 5.13 o
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0 3 23 2531.86 2705.46 18.72 o
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0 4 23 272.43 288.14 3.87 o
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0 7 23 692.51 675.51 5.37 o
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0 0 24 29099.25 29349.40 502.33 o
0 1 24 2196.89 2397.07 12.95 o
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0 2 24 2286.52 2457.99 18.86 o
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0 3 24 2401.22 2454.93 17.97 o
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