#------------------------------------------------------------------------------
#$Date: 2016-09-06 13:29:20 +0300 (Tue, 06 Sep 2016) $
#$Revision: 186168 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020585.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_2020585
_cell_angle_alpha                108.408
_cell_angle_beta                 99.712
_cell_angle_gamma                96.218
_cell_length_a                   9.9608
_cell_length_b                   10.5480
_cell_length_c                   11.1137
_exptl_crystal_F_000             574.00
_reflns_d_resolution_high        0.8100
_cod_data_source_file            lf30372sup3.hkl
_cod_data_source_block           2
_shelx_title                     ' 45H21 in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            176.20
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_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
2 0 0 19373.26 19141.77 437.61 o
3 0 0 2999.43 2842.57 75.77 o
4 0 0 116.31 119.39 10.24 o
5 0 0 2057.74 1897.00 122.24 o
6 0 0 197.72 241.22 22.01 o
7 0 0 813.85 970.74 51.76 o
8 0 0 639.66 640.30 75.24 o
9 0 0 306.47 287.91 53.13 o
10 0 0 474.28 546.91 79.27 o
11 0 0 190.06 179.25 47.40 o
-12 1 0 7.09 9.20 9.58 o
-11 1 0 7.68 0.99 9.42 o
-10 1 0 333.16 357.68 62.61 o
-9 1 0 84.91 39.68 19.38 o
-8 1 0 391.01 498.40 67.33 o
-7 1 0 524.09 516.36 70.00 o
-6 1 0 896.30 817.61 44.71 o
-5 1 0 2261.90 2084.01 60.40 o
-4 1 0 2131.18 2236.87 60.95 o
-3 1 0 727.33 736.36 32.12 o
-2 1 0 26307.29 24882.60 694.78 o
1 1 0 5819.46 5246.70 218.75 o
2 1 0 6245.32 6290.67 188.10 o
3 1 0 5123.46 4888.98 214.12 o
4 1 0 262.49 276.29 30.28 o
5 1 0 8167.76 8680.90 317.32 o
6 1 0 147.50 162.37 19.99 o
7 1 0 1546.63 1495.60 74.24 o
8 1 0 1490.86 1478.95 76.04 o
9 1 0 89.89 118.42 34.35 o
10 1 0 1327.34 1289.15 126.72 o
11 1 0 208.86 227.27 54.31 o
-12 2 0 33.07 43.47 18.45 o
-11 2 0 36.89 25.39 17.31 o
-10 2 0 388.14 373.21 65.60 o
-9 2 0 11.93 -0.04 10.94 o
-8 2 0 175.42 210.56 43.39 o
-7 2 0 1532.60 1541.68 121.35 o
-6 2 0 3.66 5.32 3.56 o
-5 2 0 992.49 874.95 32.10 o
-4 2 0 1155.08 1059.77 44.10 o
-3 2 0 775.54 836.14 33.35 o
-2 2 0 89.30 74.53 7.26 o
-1 2 0 90.18 101.31 8.04 o
0 2 0 6589.61 6241.71 190.89 o
1 2 0 777.50 836.32 53.72 o
2 2 0 10615.70 10483.56 304.25 o
3 2 0 12308.84 12097.03 739.69 o
4 2 0 251.02 254.30 32.31 o
5 2 0 2433.90 2336.30 134.40 o
6 2 0 752.89 813.27 52.26 o
7 2 0 211.24 243.33 37.05 o
8 2 0 1001.80 943.54 61.42 o
9 2 0 0.38 0.43 8.72 o
10 2 0 193.75 193.68 46.51 o
11 2 0 103.48 136.67 41.98 o
-12 3 0 229.47 216.38 39.00 o
-11 3 0 16.76 18.67 12.77 o
-10 3 0 279.69 373.96 68.14 o
-9 3 0 857.74 822.75 97.39 o
-8 3 0 790.68 858.95 94.12 o
-7 3 0 1244.06 1230.97 108.81 o
-6 3 0 11.53 29.10 4.70 o
-5 3 0 2912.31 2728.37 91.46 o
-4 3 0 162.15 138.26 10.31 o
-3 3 0 1351.79 1287.61 54.26 o
-2 3 0 6137.69 5706.32 111.08 o
-1 3 0 728.18 727.62 28.04 o
0 3 0 3336.03 3159.44 110.58 o
1 3 0 828.86 845.03 44.01 o
2 3 0 2643.46 2518.19 232.71 o
3 3 0 4009.47 3503.04 275.63 o
4 3 0 23.36 22.47 11.15 o
5 3 0 227.16 228.83 35.80 o
6 3 0 225.34 253.07 40.86 o
7 3 0 187.01 223.48 35.76 o
8 3 0 966.07 983.05 94.99 o
9 3 0 7.23 3.92 10.05 o
10 3 0 353.73 260.80 56.57 o
11 3 0 3.22 4.59 11.58 o
-11 4 0 20.42 23.79 13.16 o
-10 4 0 182.40 139.12 28.64 o
-9 4 0 15.22 19.75 9.67 o
-8 4 0 99.97 124.26 23.88 o
-7 4 0 2306.17 2291.09 163.10 o
-6 4 0 194.66 177.77 12.98 o
-5 4 0 1899.16 1894.65 61.17 o
-4 4 0 3657.24 3723.46 105.76 o
-3 4 0 772.08 782.48 38.31 o
-2 4 0 12552.14 12459.88 334.43 o
-1 4 0 4388.18 4422.01 139.07 o
0 4 0 1829.57 1729.63 75.61 o
1 4 0 5950.09 6254.38 206.30 o
2 4 0 4938.90 5025.38 299.28 o
3 4 0 384.23 331.56 24.30 o
4 4 0 99.99 80.71 21.99 o
5 4 0 966.41 935.11 84.41 o
6 4 0 1705.70 1658.19 124.70 o
7 4 0 386.75 384.95 55.82 o
8 4 0 796.86 826.60 65.42 o
9 4 0 31.62 13.09 23.47 o
10 4 0 96.20 65.24 28.40 o
-11 5 0 38.28 7.95 18.26 o
-10 5 0 23.47 28.86 13.87 o
-9 5 0 676.71 696.97 63.21 o
-8 5 0 244.31 271.28 69.18 o
-7 5 0 744.88 798.93 92.88 o
-6 5 0 181.74 182.63 19.33 o
-5 5 0 684.16 666.02 34.12 o
-4 5 0 1778.60 1696.20 60.76 o
-3 5 0 142.50 144.91 12.96 o
-2 5 0 6588.84 6916.04 256.40 o
-1 5 0 2272.61 2205.65 116.03 o
0 5 0 7653.81 8207.47 266.10 o
1 5 0 572.99 468.96 37.78 o
2 5 0 138.90 97.43 23.40 o
3 5 0 895.40 843.52 78.33 o
4 5 0 1024.48 1144.44 97.13 o
5 5 0 518.65 535.10 65.98 o
6 5 0 2548.33 2482.84 170.04 o
7 5 0 2.40 22.97 15.49 o
8 5 0 670.78 724.64 86.77 o
9 5 0 368.77 372.86 72.83 o
10 5 0 398.07 432.31 78.78 o
-11 6 0 199.03 183.81 37.67 o
-10 6 0 283.77 282.34 42.24 o
-9 6 0 552.76 535.52 55.38 o
-8 6 0 31.03 24.53 27.18 o
-7 6 0 1331.94 1306.72 80.06 o
-6 6 0 947.53 933.64 92.44 o
-5 6 0 757.56 733.53 38.06 o
-4 6 0 693.07 666.17 34.35 o
-3 6 0 2.55 -3.21 6.72 o
-2 6 0 1589.90 1737.84 85.93 o
-1 6 0 686.59 734.18 51.19 o
0 6 0 2628.41 2820.80 120.75 o
1 6 0 4621.14 4953.31 344.00 o
2 6 0 168.14 135.53 29.32 o
3 6 0 2011.75 2027.06 142.41 o
4 6 0 395.10 417.31 59.60 o
5 6 0 1746.17 1660.93 134.58 o
6 6 0 382.78 364.32 60.10 o
7 6 0 2.23 -5.11 12.25 o
8 6 0 404.07 327.17 61.26 o
9 6 0 132.09 109.80 35.59 o
-11 7 0 181.06 236.19 63.54 o
-10 7 0 0.78 14.38 14.63 o
-9 7 0 1092.33 1013.99 79.06 o
-8 7 0 391.85 380.36 43.45 o
-7 7 0 1100.65 1022.35 69.29 o
-6 7 0 486.41 504.32 42.19 o
-5 7 0 337.78 347.08 25.76 o
-4 7 0 835.29 752.62 55.02 o
-3 7 0 30.67 31.30 14.88 o
-2 7 0 643.97 605.05 49.65 o
-1 7 0 1461.13 1545.48 90.16 o
0 7 0 1258.51 1246.47 126.60 o
1 7 0 3151.63 3302.67 178.49 o
2 7 0 343.52 334.36 52.94 o
3 7 0 1876.21 1857.05 142.71 o
4 7 0 584.81 519.91 70.82 o
5 7 0 540.12 506.41 73.24 o
6 7 0 845.99 804.35 97.52 o
7 7 0 0.67 -0.04 9.37 o
8 7 0 422.48 358.01 67.91 o
-10 8 0 6.93 10.94 22.18 o
-9 8 0 336.25 303.94 67.10 o
-8 8 0 26.12 13.75 16.03 o
-7 8 0 338.78 390.97 69.35 o
-6 8 0 477.87 446.09 73.49 o
-5 8 0 193.76 198.56 28.75 o
-4 8 0 1430.87 1504.22 96.45 o
-3 8 0 1601.10 1729.88 97.38 o
-2 8 0 628.70 607.54 53.65 o
-1 8 0 1761.57 1862.49 174.14 o
0 8 0 0.25 14.23 10.97 o
1 8 0 1078.53 1121.27 76.74 o
2 8 0 514.30 582.38 75.73 o
3 8 0 256.64 276.22 53.28 o
4 8 0 1000.59 992.05 107.67 o
5 8 0 102.71 64.36 31.61 o
6 8 0 722.14 762.96 99.33 o
7 8 0 29.38 -18.16 18.16 o
-9 9 0 315.34 257.07 63.81 o
-8 9 0 201.79 142.32 44.24 o
-7 9 0 527.50 596.11 93.62 o
-6 9 0 804.06 751.92 104.32 o
-5 9 0 81.55 93.41 62.93 o
-4 9 0 853.81 776.07 64.16 o
-3 9 0 62.79 45.05 16.56 o
-2 9 0 288.98 325.74 41.14 o
-1 9 0 3.17 1.70 8.33 o
0 9 0 0.93 1.33 18.36 o
1 9 0 25.97 30.83 18.79 o
2 9 0 776.97 780.94 93.97 o
3 9 0 503.73 549.87 80.39 o
4 9 0 881.33 903.35 107.52 o
5 9 0 23.53 34.88 24.06 o
6 9 0 458.04 541.06 88.09 o
-8 10 0 193.94 181.74 54.62 o
-7 10 0 42.11 67.70 35.07 o
-6 10 0 499.46 496.04 86.70 o
-5 10 0 9.32 -5.31 10.12 o
-4 10 0 1043.37 1154.44 84.73 o
-3 10 0 20.73 19.65 25.53 o
-2 10 0 949.38 1073.40 92.79 o
-1 10 0 560.77 609.92 117.63 o
0 10 0 12.28 -2.86 32.16 o
1 10 0 904.01 957.93 109.08 o
2 10 0 78.38 95.83 32.85 o
3 10 0 52.69 45.27 23.73 o
4 10 0 678.33 552.61 87.69 o
5 10 0 20.11 17.90 20.43 o
-7 11 0 251.04 183.77 57.07 o
-6 11 0 775.04 957.37 129.68 o
-5 11 0 11.37 -28.40 37.17 o
-4 11 0 529.56 574.80 61.32 o
-3 11 0 814.79 874.24 83.62 o
-2 11 0 185.69 153.38 49.34 o
-1 11 0 1111.53 1275.70 96.67 o
0 11 0 66.70 97.94 24.45 o
1 11 0 318.06 333.99 65.21 o
2 11 0 90.09 81.50 33.20 o
3 11 0 120.08 141.39 45.28 o
-4 12 0 86.55 109.91 35.42 o
-3 12 0 712.22 683.08 80.10 o
-2 12 0 1.88 5.76 12.68 o
-1 12 0 727.07 774.36 76.90 o
0 12 0 25.85 39.50 22.85 o
-1 -12 1 0.78 6.46 14.24 o
0 -12 1 508.25 598.05 92.17 o
1 -12 1 49.56 47.58 19.66 o
2 -12 1 360.57 397.76 53.31 o
3 -12 1 259.48 220.43 39.53 o
4 -12 1 0.04 -2.09 14.71 o
5 -12 1 326.06 339.27 77.25 o
-4 -11 1 275.21 304.72 66.57 o
-3 -11 1 51.23 32.62 21.89 o
-2 -11 1 672.68 691.66 96.60 o
-1 -11 1 58.86 35.15 22.16 o
0 -11 1 642.87 667.54 66.92 o
1 -11 1 330.11 327.29 45.70 o
2 -11 1 146.36 164.90 45.43 o
3 -11 1 151.46 196.67 34.91 o
4 -11 1 0.67 23.15 13.95 o
5 -11 1 187.93 206.19 55.16 o
6 -11 1 49.84 53.00 30.28 o
7 -11 1 0.48 20.34 23.32 o
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-4 -10 1 386.75 343.87 66.99 o
-3 -10 1 0.37 -3.45 14.10 o
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-1 -10 1 364.66 323.46 60.24 o
0 -10 1 1513.12 1360.34 93.85 o
1 -10 1 586.75 567.08 57.86 o
2 -10 1 177.53 158.47 29.99 o
3 -10 1 613.50 681.70 62.42 o
4 -10 1 4.84 -3.29 26.50 o
5 -10 1 838.33 895.37 115.81 o
6 -10 1 292.21 322.69 66.82 o
7 -10 1 127.38 117.60 43.30 o
8 -10 1 83.66 124.41 45.89 o
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-5 -9 1 472.02 393.03 69.96 o
-4 -9 1 680.09 696.05 91.90 o
-3 -9 1 45.71 36.59 20.24 o
-2 -9 1 2617.32 2513.71 183.48 o
-1 -9 1 22.26 20.75 16.00 o
0 -9 1 1452.63 1583.14 97.50 o
1 -9 1 576.82 675.16 59.31 o
2 -9 1 445.90 480.10 49.29 o
3 -9 1 2643.81 2819.97 136.90 o
4 -9 1 486.44 435.16 45.44 o
5 -9 1 1902.02 1910.33 104.49 o
6 -9 1 214.35 176.99 49.93 o
7 -9 1 4.98 -22.12 22.12 o
8 -9 1 443.73 406.67 78.38 o
9 -9 1 90.04 107.91 40.80 o
-8 -8 1 62.65 63.42 29.04 o
-7 -8 1 316.96 326.19 63.99 o
-6 -8 1 131.01 129.47 38.72 o
-5 -8 1 135.08 143.24 39.90 o
-4 -8 1 1704.55 1707.34 145.35 o
-3 -8 1 0.78 -3.58 10.48 o
-2 -8 1 2486.08 2430.11 171.08 o
-1 -8 1 314.58 320.90 52.64 o
0 -8 1 400.47 496.18 50.38 o
1 -8 1 3574.95 3821.60 162.55 o
2 -8 1 349.74 320.67 37.42 o
3 -8 1 3491.70 3446.91 245.82 o
4 -8 1 3.25 3.62 13.72 o
5 -8 1 533.72 529.68 46.32 o
6 -8 1 268.77 279.87 58.15 o
7 -8 1 7.23 0.83 18.08 o
8 -8 1 581.31 568.85 89.00 o
9 -8 1 458.63 355.60 73.40 o
10 -8 1 230.92 152.69 49.65 o
-9 -7 1 300.91 308.35 62.99 o
-8 -7 1 37.86 35.61 20.15 o
-7 -7 1 460.47 473.63 74.16 o
-6 -7 1 1070.48 1241.56 122.04 o
-5 -7 1 2.82 7.89 16.94 o
-4 -7 1 1125.54 1216.23 112.87 o
-3 -7 1 167.66 171.59 36.10 o
-2 -7 1 2018.10 1936.62 140.46 o
-1 -7 1 883.18 871.71 61.26 o
0 -7 1 782.15 812.74 58.18 o
1 -7 1 3049.89 3098.25 246.01 o
2 -7 1 12.03 15.21 8.36 o
3 -7 1 2796.43 2784.33 122.71 o
4 -7 1 590.13 617.11 51.66 o
5 -7 1 6.04 9.82 7.07 o
6 -7 1 531.56 624.51 82.59 o
7 -7 1 1.22 5.05 6.11 o
8 -7 1 901.70 894.92 70.49 o
9 -7 1 256.84 315.63 43.52 o
10 -7 1 223.18 157.95 31.80 o
-9 -6 1 273.16 193.52 47.60 o
-8 -6 1 82.87 79.08 28.86 o
-7 -6 1 217.13 266.35 51.15 o
-6 -6 1 1902.71 1799.94 144.28 o
-5 -6 1 40.91 31.34 13.30 o
-4 -6 1 2524.32 2419.92 163.53 o
-3 -6 1 638.70 602.52 107.58 o
-2 -6 1 1799.16 1677.30 120.36 o
-1 -6 1 5932.32 6102.06 215.33 o
0 -6 1 59.79 68.37 29.24 o
1 -6 1 3857.30 3745.13 153.55 o
2 -6 1 26.49 22.55 5.42 o
3 -6 1 792.02 878.65 54.29 o
4 -6 1 956.66 885.09 45.57 o
5 -6 1 5.58 2.74 4.73 o
6 -6 1 479.81 563.01 73.74 o
7 -6 1 91.26 116.80 29.27 o
8 -6 1 310.90 355.21 42.58 o
9 -6 1 360.15 341.78 44.86 o
10 -6 1 0.24 1.94 7.72 o
11 -6 1 595.14 498.35 61.09 o
-10 -5 1 9.08 23.11 25.26 o
-9 -5 1 233.34 198.19 34.87 o
-8 -5 1 159.82 131.20 35.45 o
-7 -5 1 2198.00 2203.24 159.65 o
-6 -5 1 627.10 738.73 81.39 o
-5 -5 1 8.59 -3.85 11.83 o
-4 -5 1 2560.93 2529.15 160.80 o
-3 -5 1 1832.46 1698.83 71.45 o
-2 -5 1 689.65 672.32 64.41 o
-1 -5 1 3681.33 3704.73 140.28 o
0 -5 1 172.34 205.44 19.30 o
1 -5 1 4251.83 4199.19 99.75 o
2 -5 1 105.36 110.45 10.75 o
3 -5 1 2385.54 2180.65 71.27 o
4 -5 1 4038.36 3948.72 114.10 o
5 -5 1 283.11 273.54 22.70 o
6 -5 1 873.52 889.16 182.97 o
7 -5 1 744.67 742.10 58.04 o
8 -5 1 767.71 724.31 61.58 o
9 -5 1 1245.77 1278.00 90.07 o
10 -5 1 9.55 -0.32 27.37 o
11 -5 1 292.92 381.54 53.05 o
-10 -4 1 8.52 -22.04 22.04 o
-9 -4 1 230.31 266.48 57.01 o
-8 -4 1 3.49 -2.71 22.41 o
-7 -4 1 21.57 10.18 15.07 o
-6 -4 1 3431.53 3657.15 210.16 o
-5 -4 1 240.18 278.99 42.51 o
-4 -4 1 5619.48 5842.28 287.16 o
-3 -4 1 910.42 869.07 73.14 o
-2 -4 1 4364.16 4619.78 225.74 o
-1 -4 1 7748.61 7656.41 242.98 o
0 -4 1 1367.66 1466.72 49.31 o
1 -4 1 7729.51 7663.01 164.24 o
2 -4 1 9100.37 9515.60 202.56 o
3 -4 1 7447.96 7368.74 149.64 o
4 -4 1 3061.82 2968.90 87.59 o
5 -4 1 967.22 879.71 68.79 o
6 -4 1 91.12 106.70 18.64 o
7 -4 1 610.57 645.45 66.02 o
8 -4 1 43.25 16.87 13.85 o
9 -4 1 272.32 315.47 41.60 o
10 -4 1 88.31 130.40 27.74 o
11 -4 1 328.55 384.46 51.85 o
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0 -3 1 11.39 20.57 11.03 o
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3 -3 1 1563.83 1569.63 41.19 o
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5 -3 1 2417.06 2357.34 144.95 o
6 -3 1 2998.39 3044.32 128.58 o
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9 -3 1 2346.85 2450.69 129.84 o
10 -3 1 4.60 42.54 16.43 o
11 -3 1 271.85 298.33 44.94 o
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0 -2 1 4.61 2.81 3.46 o
1 -2 1 9239.26 8913.47 162.35 o
2 -2 1 13465.64 12478.21 251.72 o
3 -2 1 5480.58 5599.90 252.76 o
4 -2 1 6897.45 6840.96 309.27 o
5 -2 1 175.19 174.82 30.52 o
6 -2 1 3983.94 3945.82 215.56 o
7 -2 1 1472.85 1646.05 125.34 o
8 -2 1 218.35 185.85 29.09 o
9 -2 1 1101.60 1149.85 117.68 o
10 -2 1 70.53 66.43 21.13 o
11 -2 1 196.68 164.89 38.05 o
-11 -1 1 286.28 259.16 57.99 o
-10 -1 1 35.71 43.91 23.13 o
-9 -1 1 553.75 562.99 77.03 o
-8 -1 1 572.10 601.35 55.04 o
-7 -1 1 61.24 77.78 14.91 o
-6 -1 1 3277.33 3386.95 129.59 o
-5 -1 1 656.18 710.46 42.99 o
-4 -1 1 2585.47 2801.57 103.51 o
-3 -1 1 4223.10 4145.94 148.31 o
-2 -1 1 5511.45 5398.56 163.67 o
1 -1 1 857.61 871.30 49.48 o
2 -1 1 26762.55 23705.36 542.22 o
3 -1 1 280.86 297.49 27.82 o
4 -1 1 5248.03 5203.95 183.69 o
5 -1 1 1333.91 1235.71 84.27 o
6 -1 1 34.49 16.95 5.00 o
7 -1 1 629.83 715.86 74.99 o
8 -1 1 240.38 312.94 51.61 o
9 -1 1 1077.87 1074.60 107.51 o
10 -1 1 164.71 203.03 34.43 o
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