#------------------------------------------------------------------------------
#$Date: 2020-02-27 07:52:03 +0200 (Thu, 27 Feb 2020) $
#$Revision: 248486 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/19/2021992.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_2021992
_cell_angle_alpha                105.540
_cell_angle_beta                 94.630
_cell_angle_gamma                108.581
_cell_length_a                   8.7163
_cell_length_b                   11.1146
_cell_length_c                   14.0703
_exptl_crystal_F_000             644.00
_reflns_d_resolution_high        0.8200
_cod_data_source_file            dg3005Isup2.hkl
_cod_data_source_block           I
_shelx_title                     121514RAL_GERGES_PURPLE_CIS_10
_shelx_refln_list_code           4
_shelx_f_calc_maximum            163.25
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0 0 3258.55 3212.24 56.24 o
2 0 0 1106.39 952.43 19.84 o
3 0 0 281.98 314.02 10.84 o
4 0 0 1872.14 1765.60 41.35 o
5 0 0 5070.00 4845.35 123.42 o
6 0 0 136.67 170.93 14.15 o
7 0 0 2133.67 2088.76 47.23 o
8 0 0 259.99 296.80 22.87 o
9 0 0 1073.85 1160.89 42.58 o
-10 1 0 134.10 155.67 38.58 o
-9 1 0 24.51 27.72 10.84 o
-8 1 0 132.36 138.57 14.61 o
-7 1 0 1598.56 1679.47 44.42 o
-6 1 0 5104.80 5047.80 160.32 o
-5 1 0 201.72 182.53 10.12 o
-4 1 0 2539.10 2704.75 54.28 o
-3 1 0 8201.95 8350.15 179.24 o
-2 1 0 8960.53 9216.13 176.10 o
-1 1 0 1863.07 2352.67 67.39 o
0 1 0 2886.56 2686.68 49.60 o
1 1 0 2393.71 2477.99 44.07 o
2 1 0 18628.55 17604.21 335.10 o
3 1 0 687.89 711.33 22.27 o
4 1 0 1527.53 1675.33 40.11 o
5 1 0 3253.79 3221.10 74.40 o
6 1 0 2177.97 2098.39 48.08 o
7 1 0 940.24 961.25 27.18 o
8 1 0 1239.10 1268.47 38.68 o
9 1 0 2196.93 2550.71 116.07 o
-10 2 0 41.73 52.08 10.08 o
-9 2 0 12.22 19.12 10.84 o
-8 2 0 166.28 188.72 15.22 o
-7 2 0 127.38 136.83 12.55 o
-6 2 0 734.40 708.86 22.62 o
-5 2 0 345.51 402.85 12.51 o
-4 2 0 1218.14 1331.91 28.57 o
-3 2 0 2660.41 3053.73 61.29 o
-2 2 0 1080.13 1166.01 20.90 o
-1 2 0 401.36 335.11 14.54 o
0 2 0 18584.04 17769.27 309.20 o
1 2 0 1373.28 1154.51 23.32 o
2 2 0 92.24 123.89 7.82 o
3 2 0 550.61 541.86 16.14 o
4 2 0 618.63 617.74 19.57 o
5 2 0 3021.74 2881.36 68.21 o
6 2 0 5368.56 5226.74 138.10 o
7 2 0 2374.37 2461.57 61.15 o
8 2 0 12.54 18.90 10.44 o
9 2 0 33.01 46.84 12.67 o
-10 3 0 137.35 213.41 17.01 o
-9 3 0 261.21 327.67 37.13 o
-8 3 0 63.66 61.70 9.22 o
-7 3 0 143.68 152.68 12.47 o
-6 3 0 1484.45 1403.64 49.13 o
-5 3 0 1915.90 1994.23 40.15 o
-4 3 0 3398.52 3795.44 70.41 o
-3 3 0 14813.98 14954.08 279.17 o
-2 3 0 5443.60 5856.94 97.31 o
-1 3 0 293.84 266.64 10.80 o
0 3 0 580.83 659.89 14.33 o
1 3 0 1195.28 1180.39 52.09 o
2 3 0 150.32 131.79 6.53 o
3 3 0 4079.90 3585.41 96.46 o
4 3 0 303.60 307.09 17.68 o
5 3 0 468.45 484.11 25.72 o
6 3 0 24.65 32.28 10.98 o
7 3 0 70.00 57.33 9.86 o
8 3 0 637.29 664.02 27.78 o
-10 4 0 474.87 530.33 25.04 o
-9 4 0 296.69 344.44 29.77 o
-8 4 0 3846.93 3932.89 109.35 o
-7 4 0 2115.59 2007.47 50.69 o
-6 4 0 3502.11 3679.25 87.97 o
-5 4 0 1963.01 2025.77 41.31 o
-4 4 0 922.90 906.47 20.63 o
-3 4 0 6001.33 6479.88 117.32 o
-2 4 0 601.43 800.48 17.05 o
-1 4 0 14590.11 13957.72 455.50 o
0 4 0 206.83 194.33 8.46 o
1 4 0 2782.53 2589.72 60.17 o
2 4 0 5080.54 5379.20 244.39 o
3 4 0 407.19 401.79 47.97 o
4 4 0 53.72 76.23 13.31 o
5 4 0 875.68 945.38 36.98 o
6 4 0 3789.01 3884.29 92.45 o
7 4 0 40.15 22.64 11.33 o
8 4 0 5.68 20.92 13.85 o
-10 5 0 4839.53 5873.29 717.88 o
-9 5 0 126.25 160.97 19.39 o
-8 5 0 69.46 92.23 16.73 o
-7 5 0 76.38 106.83 14.71 o
-6 5 0 31.12 31.12 7.60 o
-5 5 0 5386.38 5262.76 117.65 o
-4 5 0 2702.91 2712.17 56.00 o
-3 5 0 307.84 317.20 22.21 o
-2 5 0 162.26 170.45 9.65 o
-1 5 0 1255.20 1279.33 46.78 o
0 5 0 4649.08 4937.49 112.51 o
1 5 0 962.44 961.58 27.39 o
2 5 0 815.70 834.07 31.26 o
3 5 0 3491.50 3520.62 83.92 o
4 5 0 10484.62 10273.27 263.24 o
5 5 0 1483.95 1476.88 41.92 o
6 5 0 6.70 10.15 10.03 o
7 5 0 323.00 339.26 24.75 o
-10 6 0 305.48 357.07 95.44 o
-9 6 0 594.82 641.35 30.63 o
-8 6 0 392.99 411.40 61.76 o
-7 6 0 824.94 801.00 31.51 o
-6 6 0 1955.76 1868.86 66.67 o
-5 6 0 240.98 270.05 17.94 o
-4 6 0 1410.14 1395.15 43.21 o
-3 6 0 1345.10 1388.71 43.95 o
-2 6 0 4503.23 4135.96 147.30 o
-1 6 0 487.83 551.08 39.99 o
0 6 0 3351.13 3398.33 82.18 o
1 6 0 6772.45 6590.32 149.22 o
2 6 0 16.38 27.52 9.07 o
3 6 0 4148.40 4018.89 86.91 o
4 6 0 20.06 28.03 10.58 o
5 6 0 488.15 479.52 29.53 o
6 6 0 71.12 71.74 14.77 o
7 6 0 230.83 257.45 25.34 o
-10 7 0 199.07 395.62 69.82 o
-9 7 0 1609.44 2297.97 164.36 o
-8 7 0 170.06 164.61 21.74 o
-7 7 0 761.83 744.15 28.49 o
-6 7 0 966.16 910.60 43.48 o
-5 7 0 747.94 698.74 31.63 o
-4 7 0 2144.33 1996.44 50.33 o
-3 7 0 759.73 821.63 78.13 o
-2 7 0 145.56 150.26 18.24 o
-1 7 0 443.82 500.45 29.92 o
0 7 0 2566.49 2549.89 75.41 o
1 7 0 5976.62 5740.29 117.19 o
2 7 0 16.73 34.32 8.89 o
3 7 0 522.68 506.89 28.32 o
4 7 0 656.16 603.50 26.39 o
5 7 0 174.91 160.23 24.97 o
6 7 0 27.71 17.70 16.94 o
-10 8 0 42.22 88.68 40.07 o
-9 8 0 178.14 203.84 52.44 o
-8 8 0 402.08 424.86 42.13 o
-7 8 0 1150.88 1184.88 39.29 o
-6 8 0 293.11 293.89 17.08 o
-5 8 0 194.15 208.36 22.65 o
-4 8 0 535.57 519.01 22.12 o
-3 8 0 2071.49 1780.80 84.46 o
-2 8 0 3190.72 2920.95 106.46 o
-1 8 0 61.07 76.40 9.65 o
0 8 0 377.93 365.85 19.01 o
1 8 0 577.43 526.20 22.53 o
2 8 0 158.28 139.78 14.39 o
3 8 0 56.18 60.28 15.50 o
4 8 0 876.72 795.05 55.97 o
5 8 0 113.39 54.50 18.56 o
-9 9 0 33.08 37.95 16.50 o
-8 9 0 337.07 366.21 30.01 o
-7 9 0 164.43 174.66 49.92 o
-6 9 0 2.62 20.10 15.11 o
-5 9 0 3423.24 3310.24 113.78 o
-4 9 0 2449.33 2331.76 83.66 o
-3 9 0 1.57 8.55 13.37 o
-2 9 0 1851.55 1825.78 88.38 o
-1 9 0 478.92 460.17 30.13 o
0 9 0 4.36 27.56 14.81 o
1 9 0 1880.24 1851.19 68.62 o
2 9 0 760.81 822.82 75.99 o
3 9 0 250.98 170.25 36.83 o
4 9 0 317.68 309.30 35.65 o
-9 10 0 61.14 83.96 26.51 o
-8 10 0 480.98 519.22 41.69 o
-7 10 0 725.91 788.71 46.83 o
-6 10 0 3467.61 3549.41 120.97 o
-5 10 0 1261.70 1331.81 56.13 o
-4 10 0 54.90 40.18 15.75 o
-3 10 0 393.60 333.36 28.06 o
-2 10 0 390.09 410.38 58.32 o
-1 10 0 960.44 1020.99 45.16 o
0 10 0 3059.10 3074.74 103.15 o
1 10 0 0.39 19.49 15.39 o
2 10 0 16.46 70.41 18.56 o
-8 11 0 9.06 29.02 12.48 o
-7 11 0 4462.93 4931.18 158.37 o
-6 11 0 208.87 220.62 25.96 o
-5 11 0 101.32 103.21 17.31 o
-4 11 0 106.26 151.10 32.41 o
-3 11 0 220.85 261.22 25.55 o
-2 11 0 483.25 558.97 58.77 o
-1 11 0 147.41 154.03 21.05 o
0 11 0 449.04 442.14 36.83 o
1 11 0 248.89 269.83 29.46 o
-6 12 0 50.71 46.08 15.05 o
-5 12 0 327.75 371.17 42.13 o
-4 12 0 92.82 110.48 25.93 o
-3 12 0 23.57 15.50 13.40 o
-2 12 0 21.56 40.07 17.68 o
-1 12 0 744.60 879.30 50.08 o
0 12 0 77.39 85.73 16.20 o
0 -12 1 436.39 481.91 35.06 o
1 -12 1 385.87 433.80 26.68 o
2 -12 1 195.63 237.28 23.48 o
3 -12 1 129.73 226.71 23.84 o
4 -12 1 184.06 184.39 42.42 o
5 -12 1 266.30 353.50 48.32 o
6 -12 1 628.39 726.92 36.03 o
7 -12 1 31.12 24.75 23.27 o
-2 -11 1 1209.39 1172.70 62.46 o
-1 -11 1 123.82 158.07 21.21 o
0 -11 1 774.55 904.64 52.44 o
1 -11 1 58.09 87.48 15.96 o
2 -11 1 2314.29 2411.24 84.03 o
3 -11 1 454.02 484.54 31.87 o
4 -11 1 147.27 144.65 36.53 o
5 -11 1 1595.77 1579.02 63.14 o
6 -11 1 3289.82 3459.52 117.79 o
7 -11 1 22.39 11.59 22.83 o
8 -11 1 830.18 871.17 39.60 o
-2 -10 1 211.94 274.05 25.11 o
-1 -10 1 681.49 648.23 34.80 o
0 -10 1 2483.13 2448.59 85.64 o
1 -10 1 1161.68 1190.97 49.76 o
2 -10 1 8.49 13.29 14.46 o
3 -10 1 3478.98 3486.24 117.15 o
4 -10 1 1846.97 1816.17 70.43 o
5 -10 1 65.56 44.38 16.46 o
6 -10 1 2370.99 2280.56 85.92 o
7 -10 1 451.19 441.99 86.16 o
8 -10 1 168.54 212.61 24.74 o
9 -10 1 33.49 -13.85 30.93 o
-4 -9 1 125.23 106.22 38.30 o
-3 -9 1 544.96 491.91 27.66 o
-2 -9 1 35.37 49.37 11.86 o
-1 -9 1 1701.98 1642.14 51.95 o
0 -9 1 121.74 152.73 21.15 o
1 -9 1 2938.08 2758.41 95.01 o
2 -9 1 511.55 528.30 31.44 o
3 -9 1 37.56 40.27 10.50 o
4 -9 1 148.99 144.17 23.06 o
5 -9 1 94.28 88.98 16.79 o
6 -9 1 3481.95 3214.15 115.57 o
7 -9 1 6.22 0.96 28.72 o
8 -9 1 101.72 148.75 25.76 o
9 -9 1 48.66 101.70 25.04 o
-5 -8 1 134.28 100.83 20.33 o
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-3 -8 1 465.13 433.79 24.46 o
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-1 -8 1 1866.27 1776.02 42.75 o
0 -8 1 986.98 983.64 28.41 o
1 -8 1 1207.92 1288.75 47.63 o
2 -8 1 1746.65 1583.72 139.63 o
3 -8 1 3333.54 3237.85 108.14 o
4 -8 1 5098.41 4536.91 188.61 o
5 -8 1 1071.49 1053.27 63.18 o
6 -8 1 216.59 207.69 25.56 o
7 -8 1 12.15 1.22 14.35 o
8 -8 1 450.25 465.02 83.67 o
9 -8 1 378.29 590.92 113.72 o
10 -8 1 30.56 60.69 34.47 o
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-3 -7 1 1003.43 876.10 31.99 o
-2 -7 1 2312.91 2189.55 54.35 o
-1 -7 1 942.32 971.56 27.54 o
0 -7 1 7503.64 7747.74 176.51 o
1 -7 1 3904.36 4127.64 128.81 o
2 -7 1 569.11 593.45 46.63 o
3 -7 1 1498.66 1420.19 45.25 o
4 -7 1 1315.91 1240.31 62.59 o
5 -7 1 482.29 470.62 76.74 o
6 -7 1 1114.88 1140.40 49.67 o
7 -7 1 410.75 421.20 44.86 o
8 -7 1 122.89 134.89 19.79 o
9 -7 1 804.26 1059.87 114.01 o
10 -7 1 4.42 2.06 30.05 o
-7 -6 1 169.56 189.40 25.04 o
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-4 -6 1 686.32 683.08 31.39 o
-3 -6 1 461.59 478.26 26.41 o
-2 -6 1 9028.68 8647.93 192.79 o
-1 -6 1 168.73 159.41 12.53 o
0 -6 1 2366.45 2599.35 64.64 o
1 -6 1 428.64 481.56 28.09 o
2 -6 1 13194.00 14044.98 499.86 o
3 -6 1 495.06 450.95 19.06 o
4 -6 1 2027.79 1930.37 54.84 o
5 -6 1 408.63 404.46 33.00 o
6 -6 1 730.89 691.17 30.60 o
7 -6 1 849.16 786.79 53.53 o
8 -6 1 3176.89 3790.52 431.70 o
9 -6 1 3354.97 3789.64 191.06 o
10 -6 1 290.64 305.28 35.25 o
-7 -5 1 233.80 273.84 32.40 o
-6 -5 1 11.03 14.73 9.25 o
-5 -5 1 3.19 20.17 10.93 o
-4 -5 1 5127.89 4926.17 116.76 o
-3 -5 1 731.93 711.75 28.01 o
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-1 -5 1 1363.49 1433.85 36.87 o
0 -5 1 798.33 816.83 23.95 o
1 -5 1 15655.37 16032.51 343.88 o
2 -5 1 699.92 748.18 25.22 o
3 -5 1 6627.26 6456.45 164.41 o
4 -5 1 495.81 575.94 21.99 o
5 -5 1 690.97 644.19 25.19 o
6 -5 1 3943.75 3639.77 161.12 o
7 -5 1 8513.53 8390.61 362.56 o
8 -5 1 571.13 645.33 29.73 o
9 -5 1 745.44 825.42 34.38 o
10 -5 1 706.06 790.06 45.46 o
-8 -4 1 304.81 326.17 20.92 o
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-6 -4 1 21.07 24.31 11.18 o
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-3 -4 1 117.23 137.70 12.43 o
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-1 -4 1 167.63 140.97 7.90 o
0 -4 1 23.61 15.79 3.35 o
1 -4 1 3767.28 3921.01 85.22 o
2 -4 1 6404.89 7011.22 116.67 o
3 -4 1 1041.39 1010.19 20.01 o
4 -4 1 4026.12 3882.97 72.07 o
5 -4 1 1552.20 1406.35 35.41 o
6 -4 1 3360.12 3229.78 102.85 o
7 -4 1 1.74 11.20 8.48 o
8 -4 1 170.58 188.58 19.00 o
9 -4 1 80.71 106.80 22.18 o
10 -4 1 1292.81 1305.04 59.70 o
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3 -3 1 30.52 34.96 3.44 o
4 -3 1 5811.59 5908.07 106.51 o
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-6 -2 1 25.02 33.42 8.82 o
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-1 1 1 22634.45 22498.58 362.88 o
0 1 1 3659.76 3986.93 88.87 o
1 1 1 2025.21 2321.08 50.63 o
2 1 1 1115.99 994.03 19.71 o
3 1 1 197.07 203.30 8.74 o
4 1 1 1389.15 1342.14 33.72 o
5 1 1 5055.25 4695.18 108.24 o
6 1 1 1706.61 1620.91 35.46 o
7 1 1 272.47 293.07 20.24 o
8 1 1 197.77 245.54 18.83 o
9 1 1 525.45 645.42 38.89 o
-10 2 1 141.62 194.95 19.36 o
-9 2 1 9.01 19.73 11.12 o
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2 2 1 88.06 136.16 10.73 o
3 2 1 228.88 239.94 11.11 o
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6 2 1 1762.46 1679.17 43.95 o
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8 2 1 702.29 738.00 30.86 o
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