#------------------------------------------------------------------------------
#$Date: 2021-09-22 04:47:00 +0300 (Wed, 22 Sep 2021) $
#$Revision: 269240 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108879.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_2108879
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.1498
_cell_length_b                   7.1902
_cell_length_c                   18.8503
_exptl_crystal_F_000             183.64
_reflns_d_resolution_high        0.5984
_cod_data_source_file            um5050HOTN00sup5.hkl
_cod_data_source_block           HOTN00
_shelx_title                     ' cmm190030_5k_0m_a.res in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            121.12
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 1 0 13151.81 12675.95 1679.25 o
2 1 0 306.32 288.65 16.67 o
3 1 0 1892.45 1949.47 42.11 o
4 1 0 139.01 81.59 29.83 o
5 1 0 220.76 264.96 42.11 o
6 1 0 275.16 337.78 94.75 o
7 1 0 1817.61 1808.22 314.97 o
8 1 0 2019.34 966.84 1052.82 o
1 2 0 776.75 672.93 28.95 o
3 2 0 152.93 164.94 25.44 o
5 2 0 493.28 500.97 48.25 o
7 2 0 2695.61 3045.28 277.24 o
1 3 0 183.74 200.04 21.06 o
2 3 0 2969.26 2841.74 42.11 o
4 3 0 5126.19 5092.14 59.66 o
5 3 0 20.01 102.65 55.27 o
7 3 0 184.82 532.55 336.90 o
8 3 0 2489.33 2009.13 1166.00 o
1 4 0 5.22 0.00 28.95 o
3 4 0 4525.91 4163.90 59.66 o
5 4 0 4877.66 5052.66 79.84 o
7 4 0 4.75 -169.33 339.53 o
1 5 0 154.37 137.74 37.73 o
2 5 0 3486.24 3523.44 66.68 o
3 5 0 7199.07 6921.41 78.08 o
4 5 0 2582.27 2467.11 63.17 o
6 5 0 2988.27 2803.13 154.41 o
7 5 0 7430.13 7550.47 376.38 o
1 6 0 1818.06 1881.04 53.52 o
5 6 0 261.80 167.57 101.77 o
7 6 0 323.08 88.61 393.05 o
1 7 0 476.14 487.81 68.43 o
2 7 0 147.50 177.22 65.80 o
3 7 0 2406.43 2406.57 74.57 o
4 7 0 105.00 94.75 93.00 o
5 7 0 4423.81 4494.66 149.15 o
6 7 0 2484.80 2410.96 257.94 o
1 8 0 2818.85 2907.54 90.37 o
3 8 0 170.02 157.92 100.02 o
5 8 0 1957.60 1925.78 217.58 o
1 9 0 25.10 -118.44 118.44 o
2 9 0 1715.23 1813.48 132.48 o
4 9 0 158.18 -128.97 214.07 o
5 9 0 1427.79 1306.37 333.39 o
1 10 0 9750.41 9825.44 209.69 o
3 10 0 50.67 -107.91 250.92 o
1 11 0 2193.66 2010.01 323.74 o
2 11 0 107.36 115.81 340.41 o
2 0 1 71.66 77.21 12.28 o
3 0 1 5823.57 5713.30 71.94 o
4 0 1 30.00 57.91 28.08 o
5 0 1 1229.06 1246.71 47.38 o
6 0 1 2542.56 2444.30 110.55 o
7 0 1 3.33 -92.12 250.92 o
8 0 1 549.38 825.59 761.54 o
0 1 1 102.44 102.65 7.90 o
1 1 1 6517.41 6318.67 128.97 o
2 1 1 3301.78 3292.69 32.46 o
3 1 1 3927.29 3878.76 42.11 o
4 1 1 212.21 228.99 21.06 o
5 1 1 821.58 772.07 31.58 o
6 1 1 351.25 406.21 64.05 o
7 1 1 141.31 161.43 158.80 o
8 1 1 119.51 -29.83 423.76 o
0 2 1 1895.57 1756.45 33.34 o
1 2 1 3249.45 3031.24 25.44 o
3 2 1 641.54 655.38 20.18 o
4 2 1 3703.49 3706.80 31.58 o
5 2 1 864.21 887.00 33.34 o
6 2 1 4338.78 4474.48 80.72 o
7 2 1 3299.99 3342.70 165.82 o
0 3 1 10.01 46.50 15.79 o
1 3 1 175.39 200.04 15.79 o
2 3 1 11538.16 11442.40 61.41 o
3 3 1 2657.35 2657.49 28.08 o
4 3 1 9726.86 9840.36 57.91 o
5 3 1 328.80 330.76 41.24 o
6 3 1 310.84 364.10 85.98 o
7 3 1 46.10 301.81 188.63 o
8 3 1 1041.93 1601.16 656.26 o
0 4 1 218.80 248.29 21.93 o
1 4 1 8032.25 7657.51 53.52 o
2 4 1 3147.61 3189.17 39.48 o
3 4 1 569.22 559.75 27.20 o
4 4 1 1808.19 1787.16 38.60 o
5 4 1 3681.50 3633.11 58.78 o
6 4 1 1219.12 1261.63 96.51 o
7 4 1 2908.67 3134.77 241.27 o
0 5 1 17.90 110.55 35.09 o
1 5 1 392.75 381.65 29.83 o
2 5 1 5220.46 5311.48 50.89 o
3 5 1 5083.81 5035.99 48.25 o
4 5 1 823.72 868.58 41.24 o
5 5 1 148.08 157.05 58.78 o
6 5 1 371.82 278.12 117.56 o
7 5 1 436.42 491.32 260.57 o
0 6 1 3829.83 3829.63 68.43 o
1 6 1 938.33 913.32 36.85 o
2 6 1 8767.35 9173.57 64.92 o
3 6 1 45.00 35.97 38.60 o
4 6 1 277.77 328.13 47.38 o
5 6 1 471.75 527.29 73.70 o
6 6 1 6191.27 6613.46 155.29 o
7 6 1 1327.81 1925.78 330.76 o
1 7 1 186.78 181.61 47.38 o
2 7 1 595.16 604.49 48.25 o
3 7 1 4849.06 4891.23 57.03 o
4 7 1 2242.02 2133.72 69.31 o
5 7 1 2378.66 2367.09 106.16 o
6 7 1 551.29 830.85 178.98 o
0 8 1 1499.53 1598.53 91.24 o
1 8 1 2131.76 2099.50 61.41 o
2 8 1 2227.23 2217.94 62.29 o
3 8 1 113.76 -11.41 71.94 o
4 8 1 236.64 231.62 96.51 o
5 8 1 906.49 1066.86 155.29 o
6 8 1 1235.09 1439.73 271.98 o
0 9 1 904.96 1579.23 185.12 o
1 9 1 1135.74 1221.27 85.98 o
2 9 1 358.86 239.52 92.12 o
3 9 1 1801.91 1753.82 112.30 o
4 9 1 423.49 279.87 152.66 o
5 9 1 2067.29 1509.04 242.15 o
1 10 1 295.90 482.54 133.36 o
2 10 1 71.80 41.24 143.89 o
3 10 1 1833.81 1839.80 185.12 o
4 10 1 3041.12 3405.87 257.94 o
0 11 1 1223.38 1030.01 572.91 o
1 11 1 300.03 208.81 221.97 o
2 11 1 1819.63 1846.82 244.78 o
3 11 1 1304.33 1064.23 299.18 o
0 12 1 1832.75 2211.80 686.09 o
1 0 2 756.21 806.28 21.06 o
3 0 2 66.84 78.96 20.18 o
5 0 2 364.60 380.77 49.13 o
7 0 2 789.43 813.30 151.78 o
0 1 2 1392.57 1465.17 24.57 o
1 1 2 501.86 491.32 7.90 o
2 1 2 1194.81 1210.74 14.91 o
3 1 2 6131.15 6302.00 47.38 o
4 1 2 4056.62 3991.07 41.24 o
5 1 2 11774.78 12262.72 75.45 o
6 1 2 1195.38 1139.68 59.66 o
7 1 2 1268.31 1249.35 128.97 o
8 1 2 2850.40 3071.60 336.90 o
3 2 2 1314.39 1304.62 20.18 o
5 2 2 1913.13 1910.87 39.48 o
7 2 2 1956.82 2056.51 140.38 o
0 3 2 15.70 24.57 14.91 o
1 3 2 1063.12 1085.28 20.18 o
2 3 2 1192.08 1171.26 22.81 o
3 3 2 2288.81 2257.42 27.20 o
4 3 2 4448.41 4378.85 42.99 o
5 3 2 4041.44 4182.33 52.64 o
6 3 2 4303.61 4221.81 88.61 o
7 3 2 113.84 339.53 167.57 o
8 3 2 949.35 1212.50 390.42 o
1 4 2 14669.66 14079.71 69.31 o
3 4 2 113.64 85.98 26.32 o
5 4 2 21.85 -26.32 51.76 o
7 4 2 2216.66 2538.17 204.42 o
0 5 2 4048.94 4307.79 57.91 o
1 5 2 388.96 381.65 28.95 o
2 5 2 741.35 734.34 31.58 o
3 5 2 1793.17 1786.28 36.85 o
4 5 2 778.94 766.80 43.87 o
5 5 2 2657.26 2653.98 68.43 o
6 5 2 2320.67 2140.73 126.34 o
7 5 2 2923.98 2417.10 253.55 o
1 6 2 3731.16 3762.95 44.74 o
3 6 2 1631.92 1573.09 42.99 o
5 6 2 699.50 685.21 81.59 o
0 7 2 5620.23 6390.62 263.20 o
1 7 2 1550.81 1501.15 50.01 o
2 7 2 493.04 501.84 47.38 o
3 7 2 3639.64 3545.37 56.15 o
4 7 2 1096.29 1035.27 68.43 o
5 7 2 1260.08 1250.22 109.67 o
6 7 2 249.21 413.23 200.04 o
1 8 2 1275.38 1176.53 61.41 o
3 8 2 1053.96 1032.64 72.82 o
5 8 2 1363.42 1098.44 157.92 o
0 9 2 1662.11 1859.10 119.32 o
1 9 2 576.19 452.71 85.98 o
2 9 2 80.26 213.20 90.37 o
3 9 2 3413.01 3290.94 118.44 o
4 9 2 8945.13 9128.83 171.96 o
5 9 2 248.68 -165.82 243.90 o
1 10 2 109.36 30.71 135.11 o
3 10 2 523.77 644.85 179.86 o
1 11 2 39.58 144.76 219.34 o
2 11 2 142.74 348.31 254.43 o
3 11 2 198.74 140.38 312.34 o
1 0 3 3611.90 3538.35 78.08 o
2 0 3 160.99 149.15 21.06 o
4 0 3 14210.36 14105.16 113.18 o
5 0 3 4914.26 4793.84 79.84 o
7 0 3 702.62 917.71 126.34 o
8 0 3 1004.22 1442.36 291.28 o
0 1 3 70.23 63.17 6.14 o
1 1 3 3741.90 3674.34 24.57 o
2 1 3 3072.60 3157.58 40.36 o
3 1 3 152.61 175.47 15.79 o
4 1 3 1460.45 1467.81 32.46 o
5 1 3 811.64 879.98 38.60 o
6 1 3 578.46 609.76 53.52 o
7 1 3 1303.25 1351.12 97.39 o
8 1 3 1949.83 2064.40 226.36 o
0 2 3 584.53 647.48 20.18 o
1 2 3 5418.77 5157.06 36.85 o
2 2 3 1453.55 1495.88 21.06 o
3 2 3 3544.10 3533.09 30.71 o
4 2 3 866.37 875.60 28.08 o
5 2 3 2327.60 2298.66 42.99 o
6 2 3 1329.43 1364.28 62.29 o
7 2 3 3088.97 3089.15 126.34 o
8 2 3 898.95 1511.67 246.54 o
1 3 3 4120.50 4080.55 36.85 o
2 3 3 3226.15 3183.03 33.34 o
4 3 3 453.64 465.87 29.83 o
5 3 3 2477.97 2424.12 50.01 o
7 3 3 1980.98 2223.20 144.76 o
8 3 3 2701.48 2620.64 355.33 o
0 4 3 102.33 106.16 33.34 o
1 4 3 279.63 282.51 21.93 o
2 4 3 3838.08 3774.36 42.11 o
3 4 3 622.89 602.74 28.95 o
4 4 3 293.67 271.98 38.60 o
5 4 3 1334.57 1290.58 57.03 o
6 4 3 210.84 221.97 98.26 o
7 4 3 6472.46 6702.95 214.95 o
8 4 3 1614.91 1260.75 409.72 o
0 5 3 140.06 127.22 35.97 o
1 5 3 3752.23 3801.56 42.11 o
2 5 3 1491.92 1491.49 35.97 o
3 5 3 290.18 300.93 35.09 o
4 5 3 369.66 378.14 48.25 o
5 5 3 498.18 428.15 71.07 o
6 5 3 4653.36 4557.83 143.89 o
7 5 3 3507.29 3741.02 255.31 o
1 6 3 1390.21 1376.56 40.36 o
2 6 3 530.94 561.50 38.60 o
4 6 3 142.81 195.65 52.64 o
5 6 3 1119.46 1043.17 92.12 o
7 6 3 1615.12 1199.34 329.88 o
1 7 3 773.33 800.14 48.25 o
2 7 3 635.50 707.14 50.01 o
3 7 3 467.27 472.89 50.89 o
4 7 3 1207.48 1194.07 71.07 o
5 7 3 3150.34 3044.40 118.44 o
6 7 3 2197.30 2512.73 209.69 o
1 8 3 470.93 484.30 59.66 o
3 8 3 139.67 328.13 74.57 o
4 8 3 3292.39 3237.42 107.91 o
5 8 3 209.63 396.56 169.33 o
6 8 3 373.10 557.99 284.26 o
1 9 3 198.27 43.87 85.98 o
2 9 3 1302.84 1272.16 97.39 o
4 9 3 1882.84 1822.26 158.80 o
5 9 3 1159.93 1059.84 258.82 o
1 10 3 3636.50 3734.00 143.01 o
2 10 3 161.16 212.32 152.66 o
3 10 3 1061.20 745.75 186.00 o
4 10 3 1370.19 1394.99 256.19 o
1 11 3 63.27 -114.93 230.74 o
2 11 3 3581.64 3483.96 260.57 o
3 11 3 829.36 1150.21 334.27 o
1 0 4 603.79 565.89 12.28 o
3 0 4 5105.44 5207.95 50.01 o
5 0 4 167.36 325.50 52.64 o
7 0 4 391.12 757.15 125.46 o
0 1 4 896.79 947.54 30.71 o
1 1 4 187.16 190.38 7.02 o
2 1 4 558.11 554.49 12.28 o
3 1 4 118.37 132.48 15.79 o
4 1 4 11292.94 11134.45 93.00 o
5 1 4 859.55 833.48 40.36 o
6 1 4 138.38 102.65 53.52 o
7 1 4 2309.83 2553.97 100.90 o
8 1 4 246.78 442.18 202.67 o
1 2 4 74.50 95.63 10.53 o
3 2 4 1913.88 1888.06 24.57 o
5 2 4 2818.69 2686.45 47.38 o
7 2 4 1062.73 1254.61 120.20 o
0 3 4 1040.71 1084.40 39.48 o
1 3 4 2195.50 2123.19 28.95 o
2 3 4 542.29 529.92 20.18 o
3 3 4 685.76 623.80 24.57 o
4 3 4 1860.70 1826.64 37.73 o
5 3 4 275.76 323.74 46.50 o
6 3 4 2130.70 2069.67 82.47 o
7 3 4 1379.97 995.79 157.92 o
8 3 4 1846.86 1965.26 315.85 o
1 4 4 870.94 916.83 24.57 o
3 4 4 3288.56 3254.97 41.24 o
5 4 4 1328.28 1371.30 59.66 o
7 4 4 347.32 447.45 198.28 o
0 5 4 35.13 53.52 36.85 o
1 5 4 1236.96 1257.24 33.34 o
2 5 4 4229.90 4226.19 45.62 o
3 5 4 2377.03 2431.14 42.11 o
4 5 4 4289.79 4210.40 66.68 o
5 5 4 789.67 573.79 75.45 o
6 5 4 1969.19 2114.41 137.74 o
7 5 4 948.09 1006.32 244.78 o
1 6 4 469.90 407.09 39.48 o
3 6 4 1711.60 1659.07 48.25 o
5 6 4 364.67 256.19 94.75 o
7 6 4 2083.09 2006.50 362.35 o
1 7 4 852.61 809.79 49.13 o
2 7 4 2529.00 2598.71 54.40 o
3 7 4 2082.68 2115.29 59.66 o
4 7 4 1199.72 1045.80 76.33 o
5 7 4 1061.49 1032.64 121.07 o
6 7 4 640.17 841.38 228.99 o
1 8 4 1580.35 1588.00 61.41 o
3 8 4 33.60 53.52 77.21 o
5 8 4 3608.78 3685.75 185.12 o
0 9 4 1668.83 1796.81 199.16 o
1 9 4 431.36 391.30 87.73 o
2 9 4 386.08 489.56 99.14 o
3 9 4 1020.80 840.50 121.07 o
4 9 4 14.35 1.75 160.56 o
5 9 4 2360.48 2366.21 263.20 o
1 10 4 4015.51 4107.75 143.01 o
3 10 4 774.67 563.26 192.14 o
0 11 4 8799.77 10421.16 602.74 o
1 11 4 1257.71 1028.25 235.13 o
2 11 4 128.10 578.17 264.08 o
3 11 4 25.89 -30.71 327.25 o
1 0 5 2164.26 2041.59 85.10 o
2 0 5 238.53 293.03 12.28 o
3 0 5 653.81 653.63 28.95 o
4 0 5 2925.02 2756.63 63.17 o
6 0 5 20.44 58.78 68.43 o
7 0 5 274.53 501.84 127.22 o
8 0 5 1008.87 1473.95 270.22 o
0 1 5 1007.58 1000.18 23.69 o
1 1 5 1303.46 1393.23 14.91 o
2 1 5 472.75 450.96 11.41 o
3 1 5 267.97 241.27 19.30 o
4 1 5 11886.52 11959.16 91.24 o
5 1 5 1133.76 1115.11 44.74 o
6 1 5 1206.80 1163.37 57.03 o
7 1 5 803.72 722.06 100.90 o
8 1 5 1578.90 1334.45 204.42 o
0 2 5 174.04 188.63 18.42 o
1 2 5 1107.24 1076.51 18.42 o
2 2 5 745.59 774.70 18.42 o
3 2 5 2280.61 2221.45 30.71 o
4 2 5 1603.96 1579.23 40.36 o
5 2 5 2809.34 2750.49 49.13 o
6 2 5 211.84 340.41 61.41 o
7 2 5 753.51 815.94 124.58 o
8 2 5 131.71 550.10 265.84 o
0 3 5 23.92 95.63 26.32 o
1 3 5 671.48 697.49 18.42 o
2 3 5 508.68 492.19 20.18 o
3 3 5 418.72 401.83 25.44 o
4 3 5 1439.69 1402.01 40.36 o
5 3 5 1397.02 1315.15 50.89 o
6 3 5 2804.15 2921.58 85.10 o
7 3 5 906.26 850.15 157.05 o
8 3 5 402.11 449.20 314.09 o
0 4 5 1479.61 1528.34 46.50 o
1 4 5 1922.26 1895.08 29.83 o
3 4 5 8002.49 7930.37 62.29 o
4 4 5 166.63 168.45 47.38 o
5 4 5 1988.13 1872.26 64.05 o
6 4 5 273.44 221.97 101.77 o
7 4 5 887.93 725.57 207.05 o
8 4 5 182.31 28.95 423.76 o
1 5 5 2661.15 2690.83 39.48 o
2 5 5 4001.30 4102.49 48.25 o
3 5 5 1694.62 1673.11 44.74 o
4 5 5 1304.70 1299.36 60.54 o
6 5 5 102.35 182.49 133.36 o
7 5 5 1426.69 1574.84 261.45 o
0 6 5 1339.78 1394.99 62.29 o
1 6 5 6687.59 7064.42 61.41 o
2 6 5 8873.31 9305.17 67.56 o
3 6 5 1563.43 1442.36 52.64 o
4 6 5 392.51 348.31 64.05 o
5 6 5 738.24 687.84 101.77 o
6 6 5 1723.03 1427.45 186.88 o
7 6 5 531.40 750.13 355.33 o
0 7 5 2.02 129.85 93.88 o
1 7 5 1843.11 1831.03 53.52 o
2 7 5 1900.76 1952.10 54.40 o
3 7 5 2792.97 2711.89 63.17 o
4 7 5 1041.61 1094.06 85.10 o
5 7 5 2581.97 2503.96 135.99 o
6 7 5 996.51 976.49 243.90 o
0 8 5 191.15 214.07 114.06 o
1 8 5 3568.06 3437.46 65.80 o
2 8 5 1342.85 1574.84 67.56 o
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0 9 5 3813.97 4892.10 355.33 o
1 9 5 306.64 193.02 91.24 o
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1 2 6 3448.53 3339.19 35.09 o
3 2 6 1549.76 1421.31 29.83 o
5 2 6 684.58 619.41 44.74 o
7 2 6 4771.28 4653.46 138.62 o
1 3 6 149.53 129.85 19.30 o
2 3 6 113.78 142.13 19.30 o
4 3 6 1401.22 1370.42 43.87 o
5 3 6 511.33 545.71 50.89 o
7 3 6 3260.63 3097.92 164.06 o
8 3 6 2378.62 2555.72 319.36 o
1 4 6 437.54 457.98 27.20 o
3 4 6 2023.69 1981.06 44.74 o
5 4 6 696.52 704.51 64.05 o
7 4 6 2583.49 3011.07 215.83 o
0 5 6 163.16 164.06 44.74 o
1 5 6 666.58 629.06 34.22 o
2 5 6 1537.61 1545.01 39.48 o
3 5 6 1266.23 1215.13 48.25 o
4 5 6 569.45 597.48 64.05 o
5 5 6 1317.31 1367.79 88.61 o
6 5 6 2572.74 2477.64 143.01 o
7 5 6 1425.96 1342.35 262.33 o
1 6 6 2216.75 2163.55 45.62 o
5 6 6 1458.96 1273.03 113.18 o
7 6 6 3364.59 2746.98 360.59 o
0 7 6 4195.75 4696.45 100.90 o
1 7 6 3604.12 3605.03 57.03 o
2 7 6 3794.14 3815.60 58.78 o
3 7 6 456.00 411.48 64.05 o
4 7 6 2202.40 2245.14 98.26 o
5 7 6 28.50 -0.88 146.52 o
6 7 6 922.75 1233.55 250.04 o
1 8 6 1708.12 1613.45 64.92 o
3 8 6 481.59 548.34 90.37 o
5 8 6 189.97 187.75 201.79 o
1 9 6 537.07 587.82 97.39 o
2 9 6 72.34 339.53 107.91 o
4 9 6 433.83 319.36 186.00 o
1 10 6 815.48 805.41 155.29 o
3 10 6 1238.39 1184.42 221.97 o
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