#------------------------------------------------------------------------------
#$Date: 2017-01-18 08:53:32 +0200 (Wed, 18 Jan 2017) $
#$Revision: 190610 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/50/1545056.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_1545056
_cell_angle_alpha                90.000
_cell_angle_beta                 91.017
_cell_angle_gamma                90.000
_cell_length_a                   6.9175
_cell_length_b                   17.6267
_cell_length_c                   12.0029
_exptl_crystal_F_000             924.00
_reflns_d_resolution_high        0.8255
_cod_data_source_file            bh4022Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' rong52 in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            428.97
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 13051.72 14580.82 322.06 o
2 0 0 23935.03 25318.31 555.99 o
3 0 0 68863.73 70498.71 1491.98 o
4 0 0 44806.27 45001.63 999.07 o
5 0 0 3225.28 2972.40 156.29 o
6 0 0 20803.30 20759.47 555.47 o
7 0 0 9769.35 9695.00 517.22 o
8 0 0 41.92 105.72 184.58 o
1 1 0 71071.48 73994.82 1088.12 o
2 1 0 7085.81 6843.92 112.30 o
3 1 0 1398.48 1364.03 42.72 o
4 1 0 19986.56 20382.32 354.06 o
5 1 0 28771.95 28024.71 1031.92 o
6 1 0 155.27 293.38 76.32 o
7 1 0 5771.30 5405.63 172.63 o
8 1 0 6929.43 7575.32 225.82 o
1 2 0 33106.86 34712.16 427.18 o
2 2 0 14183.94 14146.30 189.58 o
3 2 0 56028.62 56609.47 769.25 o
4 2 0 42120.14 44113.03 619.99 o
5 2 0 4721.96 4420.79 132.85 o
6 2 0 33540.50 32980.43 572.30 o
7 2 0 7200.72 7304.88 214.63 o
8 2 0 14.87 113.51 61.66 o
1 3 0 38700.71 39927.59 541.65 o
2 3 0 18744.66 18750.38 246.91 o
3 3 0 525.15 629.26 27.92 o
4 3 0 16223.79 16107.48 257.24 o
5 3 0 18374.68 18061.40 338.56 o
6 3 0 1421.80 1459.40 89.29 o
7 3 0 3063.68 3410.98 140.83 o
8 3 0 8014.61 8147.24 328.89 o
0 4 0 184013.61 192274.77 5531.75 o
1 4 0 43820.75 45498.36 619.47 o
2 4 0 12295.17 12093.75 170.49 o
3 4 0 66854.61 67956.55 843.81 o
4 4 0 29704.39 31005.09 455.01 o
5 4 0 2133.66 2313.88 118.23 o
6 4 0 16313.75 15702.80 320.35 o
7 4 0 10798.31 10345.17 256.32 o
8 4 0 152.76 276.16 89.31 o
1 5 0 15184.05 14860.79 224.36 o
2 5 0 34228.36 33802.26 475.33 o
3 5 0 63.26 108.61 21.96 o
4 5 0 18121.28 18234.60 290.63 o
5 5 0 23596.33 23018.89 413.59 o
6 5 0 212.22 227.14 54.49 o
7 5 0 9309.50 9011.74 282.46 o
8 5 0 5755.57 5777.29 239.98 o
0 6 0 95315.46 96407.02 2328.45 o
1 6 0 41114.03 42166.29 586.86 o
2 6 0 18432.03 18587.09 280.59 o
3 6 0 65332.23 66183.41 828.76 o
4 6 0 16627.05 16965.87 277.66 o
5 6 0 901.48 1043.65 74.26 o
6 6 0 28272.86 27773.35 502.13 o
7 6 0 6685.06 6876.34 244.79 o
8 6 0 477.99 531.30 102.47 o
1 7 0 44307.61 44595.07 573.08 o
2 7 0 31478.78 30844.84 446.20 o
3 7 0 190.99 248.56 31.54 o
4 7 0 16252.02 15919.07 266.81 o
5 7 0 13599.17 13428.47 278.18 o
6 7 0 4699.38 4560.39 184.40 o
7 7 0 7046.12 7313.11 291.16 o
0 8 0 61457.87 61234.14 1358.13 o
1 8 0 19397.03 17923.76 258.74 o
2 8 0 6500.43 6169.45 152.60 o
3 8 0 43486.20 43249.33 618.88 o
4 8 0 11295.88 11080.05 229.17 o
5 8 0 302.38 354.10 85.37 o
6 8 0 17349.35 17231.60 515.96 o
7 8 0 8198.15 8914.17 355.37 o
1 9 0 15395.49 13455.02 341.00 o
2 9 0 25433.61 25302.42 383.82 o
3 9 0 16.12 62.06 34.75 o
4 9 0 10026.74 10336.72 222.68 o
5 9 0 14607.35 13830.87 424.74 o
6 9 0 477.13 436.68 97.78 o
7 9 0 6937.69 7308.22 319.36 o
0 10 0 60850.12 61677.84 1393.19 o
1 10 0 18825.66 18199.46 661.25 o
2 10 0 8586.05 8618.22 173.48 o
3 10 0 33702.31 34690.73 516.37 o
4 10 0 13114.38 13190.05 321.78 o
5 10 0 451.22 531.54 93.34 o
6 10 0 11856.42 11866.17 409.21 o
7 10 0 5560.06 5300.14 276.65 o
1 11 0 27776.55 26616.18 496.15 o
2 11 0 18973.69 18843.61 368.08 o
3 11 0 243.09 250.25 49.27 o
4 11 0 15853.27 15284.44 460.57 o
5 11 0 18306.94 18797.15 759.49 o
6 11 0 124.79 14.98 74.99 o
7 11 0 3561.13 3781.71 333.60 o
0 12 0 35459.94 33528.48 833.41 o
1 12 0 6842.38 6219.54 132.69 o
2 12 0 4474.51 4574.67 133.87 o
3 12 0 19257.78 18550.12 355.65 o
4 12 0 13392.65 12934.66 327.21 o
5 12 0 4726.10 4650.98 230.48 o
6 12 0 9676.30 9475.36 365.73 o
1 13 0 21495.99 20055.02 419.62 o
2 13 0 14337.78 13463.58 363.14 o
3 13 0 1056.62 939.66 71.94 o
4 13 0 11008.98 11067.26 298.90 o
5 13 0 12142.39 12718.83 423.09 o
6 13 0 53.45 171.09 87.87 o
0 14 0 30863.39 29521.27 774.18 o
1 14 0 5935.24 5902.35 204.79 o
2 14 0 1797.70 1889.29 163.42 o
3 14 0 16549.91 16676.81 402.95 o
4 14 0 7870.79 8235.78 251.31 o
5 14 0 427.95 653.56 120.17 o
6 14 0 5108.25 5768.34 283.55 o
1 15 0 13055.37 12543.69 445.57 o
2 15 0 10400.82 9634.41 280.52 o
3 15 0 212.16 227.93 68.31 o
4 15 0 10589.17 11385.45 405.45 o
5 15 0 9249.09 10079.83 372.44 o
0 16 0 18976.63 17631.60 742.18 o
1 16 0 2396.02 2398.79 139.65 o
2 16 0 2704.89 2865.57 148.31 o
3 16 0 10450.36 10880.38 313.15 o
4 16 0 3379.99 3440.93 219.24 o
5 16 0 803.96 746.03 190.35 o
1 17 0 13894.93 14165.89 457.38 o
2 17 0 12641.98 12214.61 411.63 o
3 17 0 191.05 184.55 70.06 o
4 17 0 6401.79 6650.75 332.64 o
5 17 0 6978.04 7552.55 505.68 o
0 18 0 7256.24 7077.63 419.16 o
1 18 0 5493.38 5759.21 264.42 o
2 18 0 1238.71 1240.04 113.70 o
3 18 0 8879.33 8655.78 285.11 o
4 18 0 2668.19 2865.67 419.16 o
1 19 0 5017.76 5216.07 256.21 o
2 19 0 10773.64 10515.44 419.16 o
3 19 0 85.98 180.04 71.92 o
0 20 0 4397.48 4270.42 346.09 o
1 20 0 2888.18 3047.00 203.92 o
2 20 0 1362.94 1807.07 160.15 o
1 21 0 3958.07 4189.40 244.54 o
-8 1 1 116.19 251.54 78.82 o
-7 1 1 626.90 673.96 78.39 o
-6 1 1 181.57 158.81 54.72 o
-5 1 1 4.50 0.00 45.64 o
-4 1 1 1065.95 1120.33 63.80 o
-3 1 1 1700.35 1696.77 64.03 o
-2 1 1 150.48 186.24 17.26 o
-1 1 1 265.20 255.94 15.47 o
0 1 1 117.21 195.44 14.99 o
1 1 1 1491.46 1634.43 38.82 o
2 1 1 1711.10 1776.22 45.89 o
3 1 1 895.82 1076.45 39.31 o
4 1 1 881.00 1018.75 58.42 o
5 1 1 200.85 179.75 47.26 o
6 1 1 253.10 251.09 54.80 o
7 1 1 73.76 23.34 51.39 o
8 1 1 76.34 97.49 58.72 o
-8 2 1 167.89 220.65 68.28 o
-7 2 1 6.74 16.97 53.75 o
-6 2 1 843.76 862.55 76.37 o
-5 2 1 619.67 700.60 112.12 o
-4 2 1 134.52 189.15 45.17 o
-3 2 1 19.63 12.25 21.08 o
-2 2 1 1152.24 1183.95 35.07 o
-1 2 1 86.30 109.70 14.83 o
0 2 1 859.60 958.59 37.22 o
1 2 1 556.65 672.91 22.11 o
2 2 1 205.06 245.19 21.45 o
3 2 1 4063.09 4474.59 90.82 o
4 2 1 2297.37 2558.36 71.23 o
5 2 1 78.31 80.89 44.80 o
6 2 1 180.80 203.16 54.45 o
7 2 1 169.95 153.24 57.20 o
8 2 1 230.69 177.92 120.79 o
-8 3 1 29.84 0.00 84.23 o
-7 3 1 869.25 882.50 85.50 o
-6 3 1 124.82 97.58 49.12 o
-5 3 1 145.29 236.40 50.06 o
-4 3 1 578.72 680.35 50.28 o
-3 3 1 3955.07 3927.02 87.39 o
-2 3 1 2504.68 2683.78 56.89 o
-1 3 1 215.12 318.34 23.68 o
0 3 1 2394.20 2561.58 59.24 o
1 3 1 5209.13 5635.83 90.90 o
2 3 1 4376.94 4445.81 75.26 o
3 3 1 170.84 270.03 26.90 o
4 3 1 204.88 263.57 31.93 o
5 3 1 323.66 311.23 51.08 o
6 3 1 2808.86 2740.96 114.59 o
7 3 1 3.26 0.00 52.73 o
8 3 1 34.42 69.74 92.12 o
-8 4 1 20.78 102.45 59.68 o
-7 4 1 0.77 0.00 52.88 o
-6 4 1 40.22 27.03 43.86 o
-5 4 1 494.27 523.22 62.75 o
-4 4 1 979.32 1082.55 52.55 o
-3 4 1 451.56 492.77 29.75 o
-2 4 1 296.21 362.04 25.83 o
-1 4 1 3674.22 3729.49 116.77 o
0 4 1 12461.71 13425.87 229.04 o
1 4 1 400.49 485.08 26.12 o
2 4 1 8.74 5.82 14.55 o
3 4 1 422.90 419.54 26.80 o
4 4 1 660.00 722.62 43.70 o
5 4 1 614.51 693.83 63.50 o
6 4 1 8.47 0.00 44.02 o
7 4 1 836.19 643.09 93.01 o
8 4 1 134.80 250.20 78.47 o
-8 5 1 86.45 251.38 81.94 o
-7 5 1 732.87 806.94 83.65 o
-6 5 1 415.80 496.56 66.74 o
-5 5 1 300.35 291.32 56.89 o
-4 5 1 477.23 451.02 42.41 o
-3 5 1 3736.06 3725.68 85.37 o
-2 5 1 14.29 44.32 24.22 o
-1 5 1 65.87 65.74 19.49 o
0 5 1 2859.60 2776.63 60.44 o
1 5 1 6758.42 7219.48 138.51 o
2 5 1 8806.74 9223.21 137.77 o
3 5 1 1521.94 1610.14 48.92 o
4 5 1 208.84 219.40 33.98 o
5 5 1 103.65 84.27 45.35 o
6 5 1 2807.11 2669.89 113.59 o
7 5 1 119.97 57.58 66.73 o
8 5 1 106.99 148.93 73.35 o
-8 6 1 32.50 201.50 121.13 o
-7 6 1 114.46 122.70 72.77 o
-6 6 1 95.03 59.28 48.65 o
-5 6 1 312.73 274.85 72.68 o
-4 6 1 122.56 197.85 40.88 o
-3 6 1 99.23 70.94 25.94 o
-2 6 1 1467.38 1585.19 52.94 o
-1 6 1 1760.84 1980.70 56.41 o
0 6 1 353.86 390.45 24.72 o
1 6 1 2095.12 2200.87 69.45 o
2 6 1 1108.32 1228.44 40.33 o
3 6 1 725.89 840.80 38.74 o
4 6 1 56.88 79.80 33.08 o
5 6 1 316.71 266.01 52.31 o
6 6 1 20.53 18.74 55.86 o
7 6 1 8.48 32.86 67.56 o
8 6 1 75.17 284.74 96.01 o
-7 7 1 424.49 310.38 98.23 o
-6 7 1 1403.37 1415.01 103.27 o
-5 7 1 30.15 33.25 53.55 o
-4 7 1 4512.42 4490.71 127.31 o
-3 7 1 5014.15 5214.29 112.94 o
-2 7 1 1316.50 1661.36 57.72 o
-1 7 1 2446.63 2449.62 62.57 o
0 7 1 3938.86 3732.88 80.93 o
1 7 1 1276.53 1368.75 52.79 o
2 7 1 2660.62 2777.71 72.36 o
3 7 1 3793.44 3695.14 81.71 o
4 7 1 1247.30 1307.17 64.57 o
5 7 1 3177.01 3137.63 143.09 o
6 7 1 1075.04 1107.75 104.27 o
7 7 1 234.24 313.31 123.06 o
-7 8 1 2.56 0.00 72.48 o
-6 8 1 33.91 69.33 71.71 o
-5 8 1 274.81 275.22 61.40 o
-4 8 1 6.66 5.26 38.94 o
-3 8 1 861.81 948.73 51.15 o
-2 8 1 240.33 250.22 32.18 o
-1 8 1 1082.63 982.91 42.88 o
0 8 1 6.49 33.82 18.92 o
1 8 1 76.70 89.77 29.55 o
2 8 1 527.73 674.84 40.26 o
3 8 1 28.80 12.28 25.14 o
4 8 1 284.62 281.96 59.86 o
5 8 1 200.14 247.31 67.35 o
6 8 1 110.68 136.79 80.82 o
7 8 1 45.34 187.73 115.36 o
-7 9 1 834.83 938.73 131.07 o
-6 9 1 1139.88 1227.94 131.36 o
-5 9 1 10.58 33.35 52.04 o
-4 9 1 5485.00 5317.70 377.43 o
-3 9 1 592.62 575.48 46.96 o
-2 9 1 2300.73 2391.30 76.15 o
-1 9 1 4227.54 4028.78 90.10 o
0 9 1 14653.84 14509.07 237.40 o
1 9 1 192.99 289.07 37.87 o
2 9 1 1339.55 1369.98 57.04 o
3 9 1 3815.54 3819.20 98.51 o
4 9 1 554.59 518.60 68.90 o
5 9 1 40.66 41.08 70.54 o
6 9 1 2770.97 2794.01 207.66 o
7 9 1 821.75 1034.14 234.58 o
-7 10 1 12.82 112.35 161.51 o
-6 10 1 116.28 91.24 83.61 o
-5 10 1 1182.48 1144.37 122.00 o
-4 10 1 43.50 0.00 44.60 o
-3 10 1 251.62 248.54 41.31 o
-2 10 1 540.91 627.53 46.81 o
-1 10 1 1246.19 1242.32 53.29 o
0 10 1 1301.92 1285.80 51.45 o
1 10 1 1438.76 1426.29 67.96 o
2 10 1 43.77 40.52 29.70 o
3 10 1 178.50 165.20 41.95 o
4 10 1 302.49 384.79 69.28 o
5 10 1 1464.26 1547.70 136.51 o
6 10 1 14.12 31.11 75.45 o
7 10 1 81.81 122.83 110.56 o
-7 11 1 530.64 784.03 146.13 o
-6 11 1 2360.22 2720.63 295.14 o
-5 11 1 180.70 209.89 79.32 o
-4 11 1 4841.13 4499.91 167.63 o
-3 11 1 1730.26 1838.37 86.12 o
-2 11 1 168.51 220.41 40.07 o
-1 11 1 826.67 928.57 50.41 o
0 11 1 13028.31 12625.57 268.72 o
1 11 1 22.35 7.19 29.91 o
2 11 1 1798.70 2080.54 89.15 o
3 11 1 5477.52 5340.83 174.80 o
4 11 1 2383.83 2427.00 124.87 o
5 11 1 3481.52 3576.64 203.07 o
6 11 1 2296.06 1941.78 165.27 o
7 11 1 761.24 1032.57 309.56 o
-6 12 1 16.03 0.00 87.49 o
-5 12 1 873.41 740.67 106.57 o
-4 12 1 109.23 151.92 80.22 o
-3 12 1 358.16 325.97 48.81 o
-2 12 1 408.42 439.56 48.67 o
-1 12 1 3389.73 3226.53 148.77 o
0 12 1 190.59 161.22 54.42 o
1 12 1 1294.06 1197.91 83.12 o
2 12 1 136.03 167.63 46.97 o
3 12 1 9.54 0.00 40.48 o
4 12 1 628.07 675.16 80.63 o
5 12 1 113.30 127.78 73.34 o
6 12 1 0.96 0.00 64.18 o
-6 13 1 920.93 986.59 132.14 o
-5 13 1 5.87 0.00 74.99 o
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-3 13 1 4369.69 4132.59 161.24 o
-2 13 1 53.16 95.91 49.77 o
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0 13 1 5432.57 4922.80 160.29 o
1 13 1 736.63 781.28 128.40 o
2 13 1 3117.45 3129.74 130.44 o
3 13 1 4845.79 4804.34 149.91 o
4 13 1 360.12 414.21 80.86 o
5 13 1 342.94 425.89 97.94 o
6 13 1 2064.56 2246.02 178.47 o
-6 14 1 93.17 258.80 83.77 o
-5 14 1 896.94 957.51 122.80 o
-4 14 1 166.71 201.62 87.87 o
-3 14 1 608.27 546.08 76.79 o
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0 14 1 52.92 166.43 58.93 o
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2 14 1 733.70 747.68 88.07 o
3 14 1 122.22 149.03 49.24 o
4 14 1 924.39 1033.84 97.59 o
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6 14 1 8.52 267.86 90.82 o
-5 15 1 23.27 46.15 134.59 o
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-3 15 1 3740.38 3809.89 166.20 o
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0 15 1 4124.48 4103.37 179.80 o
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2 15 1 3493.68 3645.76 163.78 o
3 15 1 3661.02 3468.29 172.75 o
4 15 1 744.01 840.71 169.60 o
5 15 1 418.66 617.15 198.04 o
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-3 16 1 797.13 745.30 91.53 o
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0 16 1 12.79 31.64 66.47 o
1 16 1 2391.00 2291.86 136.52 o
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4 16 1 67.97 74.10 90.82 o
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-5 17 1 52.12 74.99 146.13 o
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0 17 1 4604.44 4541.73 405.70 o
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0 0 2 54354.05 56917.18 1668.95 o
1 0 2 1459.98 1772.77 107.67 o
2 0 2 80035.21 86011.88 1485.12 o
3 0 2 50722.86 51065.38 906.68 o
4 0 2 714.77 759.13 79.79 o
5 0 2 28211.86 29029.93 701.94 o
6 0 2 31913.11 30927.92 766.37 o
7 0 2 2500.96 2687.50 176.18 o
8 0 2 11211.15 10447.07 747.95 o
-8 1 2 4231.64 4283.25 173.75 o
-7 1 2 6.12 26.36 57.25 o
-6 1 2 10636.72 10331.38 244.88 o
-5 1 2 17445.30 16359.57 321.17 o
-4 1 2 1069.71 1179.61 79.65 o
-3 1 2 19843.80 19915.11 300.86 o
-2 1 2 60972.75 60310.72 909.72 o
-1 1 2 13624.87 13148.89 629.70 o
0 1 2 32977.43 34390.32 600.84 o
1 1 2 41263.98 44345.15 773.15 o
2 1 2 24871.19 27030.19 380.01 o
3 1 2 9223.63 9316.03 143.12 o
4 1 2 26957.97 27520.77 405.57 o
5 1 2 4587.86 4462.84 175.12 o
6 1 2 610.25 617.03 81.59 o
7 1 2 12157.71 11866.30 277.71 o
8 1 2 2931.63 3236.94 176.40 o
-8 2 2 2088.90 2455.10 135.21 o
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-6 2 2 12105.73 11908.17 271.18 o
-5 2 2 4071.37 3811.03 133.73 o
-4 2 2 35168.52 34994.55 573.52 o
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