#------------------------------------------------------------------------------
#$Date: 2019-06-12 07:24:40 +0300 (Wed, 12 Jun 2019) $
#$Revision: 215866 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021661.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_2021661
_cell_angle_alpha                90.000
_cell_angle_beta                 114.447
_cell_angle_gamma                90.000
_cell_length_a                   17.4950
_cell_length_b                   6.9483
_cell_length_c                   18.1452
_exptl_crystal_F_000             2616.00
_reflns_d_resolution_high        0.7493
_cod_data_source_file            yp3185Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' a in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1426.36
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
2 0 0 79177.47 85345.62 2775.22 o
4 0 0 4573.21 4836.73 342.48 o
6 0 0 1604.37 1389.27 288.21 o
8 0 0 293371.41 298304.16 6917.65 o
10 0 0 1655.50 1782.14 336.20 o
12 0 0 1274.34 1056.61 337.33 o
14 0 0 700004.00 706694.25 16138.55 o
16 0 0 19992.49 18254.47 1325.41 o
18 0 0 4185.38 4456.63 1180.94 o
1 1 0 102999.41 106199.77 2391.25 o
3 1 0 24.41 396.33 139.96 o
5 1 0 2762.18 2623.39 184.19 o
7 1 0 600106.56 606458.00 9462.55 o
9 1 0 64538.38 62312.62 1333.29 o
11 1 0 4253.70 4891.53 395.89 o
13 1 0 8456.50 8059.70 546.45 o
15 1 0 105956.14 101914.65 2695.02 o
17 1 0 11123.33 11810.22 1183.74 o
19 1 0 5226.76 7296.30 1036.16 o
21 1 0 69253.68 72478.70 4693.37 o
0 2 0 81316.02 78747.57 2151.54 o
2 2 0 9453.23 9385.42 345.88 o
4 2 0 53207.40 51275.82 1009.02 o
6 2 0 5556.95 5807.84 304.79 o
8 2 0 16647.62 17184.46 510.16 o
10 2 0 50308.18 52016.41 1470.57 o
12 2 0 181.07 232.36 208.78 o
14 2 0 39232.68 39449.86 2618.61 o
16 2 0 1658.78 2079.52 586.71 o
18 2 0 18661.61 18157.36 2273.58 o
20 2 0 162.73 256.75 448.36 o
1 3 0 77.19 409.18 100.23 o
3 3 0 68420.34 68197.33 1156.10 o
5 3 0 2082.82 1999.08 173.09 o
7 3 0 77461.93 73911.33 1501.67 o
9 3 0 26216.43 28394.66 1284.07 o
11 3 0 44328.94 40768.93 1780.35 o
13 3 0 2724.61 3084.01 1553.35 o
15 3 0 22405.60 23270.97 1781.87 o
17 3 0 5085.38 5497.37 920.62 o
19 3 0 1061.52 681.12 532.25 o
0 4 0 782475.94 811909.19 23300.41 o
2 4 0 34321.57 32435.32 746.17 o
4 4 0 55488.20 53077.16 1756.72 o
6 4 0 314.89 310.65 212.93 o
8 4 0 23962.66 22446.22 1505.50 o
10 4 0 12915.91 11654.48 848.89 o
12 4 0 603.00 780.78 562.16 o
14 4 0 350469.84 346972.28 9016.30 o
16 4 0 30642.55 30211.79 5271.20 o
18 4 0 21655.17 23029.46 1948.39 o
1 5 0 14376.85 14171.21 797.50 o
3 5 0 4118.27 3744.39 419.09 o
5 5 0 486.54 365.61 232.63 o
7 5 0 199506.08 193823.72 4305.66 o
9 5 0 35499.45 35340.98 1375.01 o
11 5 0 2187.63 1963.48 449.54 o
13 5 0 5852.63 6473.58 919.67 o
15 5 0 58455.12 57546.84 4585.15 o
17 5 0 15173.31 14085.87 2082.63 o
0 6 0 160956.30 174241.02 7651.07 o
2 6 0 14541.01 14135.94 985.93 o
4 6 0 226464.53 225578.64 4369.11 o
6 6 0 106.50 2.98 247.12 o
8 6 0 2766.03 2718.33 493.78 o
10 6 0 74387.96 72217.48 2292.22 o
12 6 0 10667.88 9466.49 926.78 o
14 6 0 64156.69 67323.43 2906.96 o
16 6 0 12404.23 10621.39 1842.92 o
1 7 0 692.39 1404.15 609.66 o
3 7 0 109456.97 115119.60 6218.89 o
5 7 0 3316.30 3747.94 613.14 o
7 7 0 7089.92 7866.77 770.91 o
9 7 0 1616.01 1623.80 454.95 o
11 7 0 128992.09 127147.09 3537.28 o
13 7 0 10572.39 10314.01 1067.55 o
0 8 0 66471.46 64079.23 4200.29 o
2 8 0 10459.95 12971.69 2707.91 o
4 8 0 98298.01 104848.45 4144.78 o
6 8 0 7120.31 5115.21 1071.06 o
8 8 0 38.67 -96.78 447.54 o
10 8 0 93167.33 91608.30 3118.88 o
1 9 0 336.45 1280.09 1475.61 o
3 9 0 8238.53 6588.95 3572.03 o
5 9 0 409.95 -59.32 560.87 o
-21 1 1 12348.24 12168.97 2152.43 o
-19 1 1 77268.80 74938.30 2948.49 o
-17 1 1 4812.74 4532.79 770.24 o
-15 1 1 4799.01 5220.62 597.99 o
-13 1 1 80577.05 80373.55 1799.21 o
-11 1 1 807.77 780.76 284.22 o
-9 1 1 39875.02 39738.19 962.06 o
-7 1 1 42339.82 42412.54 930.23 o
-5 1 1 105139.57 99516.84 1729.25 o
-3 1 1 5755.20 5825.00 202.95 o
-1 1 1 8866.46 8745.54 299.60 o
1 1 1 112732.02 115747.55 1818.73 o
3 1 1 16102.95 16434.74 440.03 o
5 1 1 2835.09 3425.69 223.97 o
7 1 1 3520.08 3498.10 262.50 o
9 1 1 214070.11 208176.77 3594.54 o
11 1 1 32111.43 30955.23 903.30 o
13 1 1 34379.57 35893.34 1299.84 o
15 1 1 448.65 681.78 318.67 o
17 1 1 23685.22 23964.45 1707.63 o
19 1 1 4195.15 2165.00 998.15 o
-20 2 1 100141.16 95678.19 3652.89 o
-18 2 1 19.30 -225.39 373.97 o
-16 2 1 13823.14 13355.14 1301.81 o
-14 2 1 23328.42 23797.12 1452.49 o
-12 2 1 799430.12 807401.69 14955.91 o
-10 2 1 4147.98 4201.52 324.74 o
-8 2 1 686.52 870.91 137.70 o
-6 2 1 140588.56 136264.22 2705.85 o
-4 2 1 22483.53 23367.32 804.47 o
-2 2 1 21671.74 19426.69 694.53 o
0 2 1 73042.40 67657.62 2120.40 o
2 2 1 1967254.50 1979184.25 26803.48 o
4 2 1 18928.56 18217.23 660.33 o
6 2 1 35308.11 35514.25 842.06 o
8 2 1 22387.98 21779.14 888.25 o
10 2 1 58093.72 56037.24 1916.53 o
12 2 1 1063.43 762.27 263.47 o
14 2 1 5546.98 6451.25 840.38 o
16 2 1 480864.62 484493.91 11946.70 o
18 2 1 19998.42 18789.03 2506.11 o
20 2 1 11516.78 14227.06 1955.32 o
-19 3 1 72962.54 67182.64 2966.13 o
-17 3 1 36.84 -146.36 404.16 o
-15 3 1 12524.56 12528.89 1262.01 o
-13 3 1 123875.76 118287.00 3764.50 o
-11 3 1 1022.85 1112.50 381.52 o
-9 3 1 169.20 498.68 303.03 o
-7 3 1 42177.18 41145.23 929.58 o
-5 3 1 579534.00 573987.50 10574.32 o
-3 3 1 31743.98 30332.98 734.44 o
-1 3 1 6873.07 7421.66 299.14 o
1 3 1 66290.00 60972.57 1530.58 o
3 3 1 51771.57 54728.90 1144.64 o
5 3 1 8115.86 7809.00 413.77 o
7 3 1 14172.21 13671.37 507.62 o
9 3 1 243671.91 248294.61 5086.12 o
11 3 1 35918.11 37808.00 2802.13 o
13 3 1 3331.12 2974.17 1159.81 o
15 3 1 26240.13 28036.62 1736.81 o
17 3 1 29464.13 32137.57 2677.49 o
19 3 1 17567.32 14876.94 2054.90 o
-18 4 1 324.72 -110.87 482.85 o
-16 4 1 77050.88 73753.10 3019.55 o
-14 4 1 14756.95 14460.65 2463.09 o
-12 4 1 116350.13 107613.57 3561.68 o
-10 4 1 20712.26 21160.07 1669.81 o
-8 4 1 78775.12 76562.34 2074.13 o
-6 4 1 220.76 469.51 376.26 o
-4 4 1 14757.77 14699.43 788.98 o
-2 4 1 185195.73 188498.19 2750.06 o
0 4 1 27044.53 28373.04 1056.69 o
2 4 1 106222.55 102321.58 1742.20 o
4 4 1 17480.21 17390.20 565.51 o
6 4 1 171706.86 167990.42 3666.53 o
8 4 1 131.75 369.11 448.05 o
10 4 1 1047.57 1095.74 315.55 o
12 4 1 57464.70 59275.27 2380.47 o
14 4 1 4036.75 4540.33 795.10 o
16 4 1 39511.73 43175.81 2208.74 o
18 4 1 3206.40 2881.68 1110.50 o
-17 5 1 2647.10 1869.01 720.14 o
-15 5 1 23218.00 21551.59 1802.63 o
-13 5 1 22208.73 22296.58 1247.91 o
-11 5 1 6982.06 6844.82 1437.65 o
-9 5 1 106401.37 105696.67 2773.81 o
-7 5 1 284.26 409.95 269.37 o
-5 5 1 30534.29 30750.05 1666.91 o
-3 5 1 2091.77 2661.20 371.53 o
-1 5 1 61960.48 64928.67 1910.48 o
1 5 1 11744.11 11064.63 668.80 o
3 5 1 1982.24 1789.82 345.36 o
5 5 1 127673.42 124565.66 3008.79 o
7 5 1 2909.07 2954.81 451.01 o
9 5 1 53668.13 49122.26 1665.79 o
11 5 1 843.91 255.53 287.62 o
13 5 1 84142.02 80371.85 3080.08 o
15 5 1 5560.24 5152.46 903.26 o
17 5 1 14768.94 12663.97 1955.88 o
-16 6 1 50361.90 48158.85 3359.26 o
-14 6 1 12349.11 11188.96 1303.11 o
-12 6 1 151644.75 141862.47 3697.34 o
-10 6 1 1205.57 551.40 361.48 o
-8 6 1 41747.54 39836.64 1547.15 o
-6 6 1 28078.88 27902.31 1858.04 o
-4 6 1 3096.36 3327.47 472.79 o
-2 6 1 137746.78 143643.98 7538.42 o
0 6 1 32337.54 36036.43 3752.88 o
2 6 1 321903.66 324216.22 6838.04 o
4 6 1 37768.68 33862.18 3326.96 o
6 6 1 91134.91 84937.55 2600.32 o
8 6 1 2541.78 1865.59 461.47 o
10 6 1 909.61 1089.49 411.83 o
12 6 1 37976.54 36449.50 1667.50 o
14 6 1 1448.56 2101.20 685.74 o
-13 7 1 38337.33 41181.84 1818.05 o
-11 7 1 27.40 414.73 361.63 o
-9 7 1 16655.99 15701.72 1188.29 o
-7 7 1 9328.59 9139.80 779.41 o
-5 7 1 92437.10 91767.21 2764.10 o
-3 7 1 5679.17 6952.42 1083.90 o
-1 7 1 4415.36 4989.16 1455.18 o
1 7 1 42133.78 41971.83 2470.31 o
3 7 1 2841.79 2108.49 714.45 o
5 7 1 347.44 77.07 322.99 o
7 7 1 428.01 423.32 529.59 o
9 7 1 93559.92 86906.81 2695.46 o
11 7 1 16851.60 16987.61 1285.56 o
13 7 1 10438.34 11502.01 1365.38 o
-10 8 1 3675.05 3632.13 1165.07 o
-8 8 1 83312.25 83923.66 3747.56 o
-6 8 1 647.31 744.86 871.34 o
-4 8 1 292.28 134.17 604.30 o
-2 8 1 103165.80 107882.62 4113.82 o
0 8 1 2144.26 1956.62 685.58 o
2 8 1 74082.92 72940.40 3271.19 o
4 8 1 15322.94 15338.27 1727.08 o
6 8 1 73148.01 70837.16 3434.90 o
8 8 1 1030.70 513.14 468.77 o
10 8 1 588.22 96.37 471.87 o
-5 9 1 1939.94 1707.32 756.37 o
-3 9 1 7282.02 5514.23 1147.64 o
-1 9 1 100025.09 99685.95 3998.51 o
1 9 1 2786.24 2762.73 812.39 o
3 9 1 1166.00 469.42 730.83 o
-18 0 2 156316.73 163162.70 7107.68 o
-16 0 2 16.89 120.26 302.96 o
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-12 0 2 9068.89 9835.91 822.99 o
-10 0 2 1387544.38 1347925.62 30891.76 o
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-6 0 2 3597.01 4210.54 380.56 o
-4 0 2 278376.88 271557.81 6070.40 o
-2 0 2 23105.40 24432.37 957.85 o
0 0 2 21938.14 23507.57 887.08 o
2 0 2 96277.01 105662.58 3512.78 o
4 0 2 2034491.88 2005003.12 42846.72 o
6 0 2 15903.22 14909.65 796.92 o
8 0 2 32805.53 33099.91 1207.58 o
10 0 2 85122.93 86106.19 2543.33 o
12 0 2 22770.51 26028.21 1381.26 o
14 0 2 7960.92 8294.89 869.16 o
16 0 2 1375.93 829.25 674.64 o
18 0 2 400765.88 403984.78 14717.38 o
-21 1 2 4108.37 1307.41 970.01 o
-19 1 2 11530.53 11173.32 1737.46 o
-17 1 2 120580.80 124183.16 3965.00 o
-15 1 2 2294.30 2664.05 437.71 o
-13 1 2 14421.31 15174.90 697.41 o
-11 1 2 196620.70 187179.53 3354.35 o
-9 1 2 2412.47 2987.26 273.96 o
-7 1 2 581.88 1064.51 281.98 o
-5 1 2 23089.62 23976.20 631.77 o
-3 1 2 300833.44 287007.97 5714.57 o
-1 1 2 38684.08 41091.47 923.20 o
1 1 2 1738.84 1809.36 150.53 o
3 1 2 252824.08 258741.78 4111.58 o
5 1 2 166.60 239.17 113.78 o
7 1 2 1268.08 1462.31 187.32 o
9 1 2 171.42 210.74 128.01 o
11 1 2 243508.83 242043.44 4238.79 o
13 1 2 48078.84 50520.07 1723.64 o
15 1 2 17432.54 17240.29 1085.84 o
17 1 2 28951.12 30707.52 3530.19 o
19 1 2 12542.45 12338.37 2110.32 o
-20 2 2 15114.78 12460.45 1372.71 o
-18 2 2 2619.00 2333.62 621.16 o
-16 2 2 616.13 14.05 357.76 o
-14 2 2 48586.03 47878.63 2777.49 o
-12 2 2 2192.98 2034.60 400.42 o
-10 2 2 13707.12 13597.89 524.62 o
-8 2 2 4395.96 4816.59 248.47 o
-6 2 2 60211.55 59058.43 1012.07 o
-4 2 2 13505.89 14479.76 561.41 o
-2 2 2 2265.79 2252.76 164.30 o
0 2 2 68580.83 68054.26 1268.81 o
2 2 2 2556.31 2384.05 190.22 o
4 2 2 26911.59 27332.76 666.71 o
6 2 2 8179.60 8583.35 397.26 o
8 2 2 7640.10 7488.58 370.01 o
10 2 2 2024.87 1901.32 337.70 o
12 2 2 508.39 604.59 272.50 o
14 2 2 26690.12 29310.93 3220.52 o
16 2 2 4375.63 2579.93 631.22 o
18 2 2 12514.79 12210.26 2082.23 o
-19 3 2 3463.86 3760.94 880.49 o
-17 3 2 37535.05 33780.33 2023.72 o
-15 3 2 9155.99 9800.50 1350.43 o
-13 3 2 2687.55 4638.99 969.97 o
-11 3 2 55093.59 54256.00 2136.54 o
-9 3 2 1346.17 1409.09 295.68 o
-7 3 2 132788.72 135642.91 3193.96 o
-5 3 2 22963.63 23272.24 857.90 o
-3 3 2 82908.55 77720.45 2161.96 o
-1 3 2 6551.21 6708.57 283.73 o
1 3 2 13282.26 12535.97 503.77 o
3 3 2 43139.46 43529.86 978.42 o
5 3 2 462.50 532.03 137.89 o
7 3 2 48723.68 48367.06 1534.90 o
9 3 2 10846.39 10394.21 2075.92 o
11 3 2 92782.67 90774.71 3002.29 o
13 3 2 2024.04 1593.51 485.81 o
15 3 2 27866.55 29035.70 1988.10 o
17 3 2 9.79 534.16 471.30 o
19 3 2 7855.22 8901.61 1687.51 o
-18 4 2 70077.47 71654.05 3112.83 o
-16 4 2 1419.44 1276.26 1496.86 o
-14 4 2 60887.85 62371.10 3634.97 o
-12 4 2 19642.13 20396.07 1086.07 o
-10 4 2 435597.34 427933.62 8395.96 o
-8 4 2 2605.82 2624.43 524.59 o
-6 4 2 7668.93 7405.71 750.66 o
-4 4 2 106138.17 102686.20 2018.12 o
-2 4 2 8066.34 8912.10 380.31 o
0 4 2 57587.10 54082.20 1026.23 o
2 4 2 42330.99 40483.43 856.16 o
4 4 2 659177.50 648386.19 10276.33 o
6 4 2 13791.58 13563.50 835.14 o
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10 4 2 14157.96 13736.39 1266.87 o
12 4 2 3324.85 3878.51 878.63 o
14 4 2 11604.68 12633.45 1639.07 o
16 4 2 3211.27 2107.62 637.93 o
18 4 2 269001.50 265148.78 10538.09 o
-17 5 2 65555.38 61940.14 3088.65 o
-15 5 2 447.85 659.69 502.15 o
-13 5 2 28409.44 28632.58 1440.20 o
-11 5 2 139307.39 139523.94 3468.96 o
-9 5 2 65.02 -258.29 258.29 o
-7 5 2 2784.94 2262.62 425.72 o
-5 5 2 13260.85 12643.10 790.94 o
-3 5 2 222001.61 228447.34 4275.40 o
-1 5 2 12380.49 13532.56 566.19 o
1 5 2 1881.06 1805.86 470.07 o
3 5 2 114863.77 102215.51 2540.39 o
5 5 2 9411.14 9411.43 742.26 o
7 5 2 24413.29 23191.68 1061.91 o
9 5 2 639.73 992.08 332.38 o
11 5 2 146177.23 144331.02 3624.36 o
13 5 2 31764.22 30440.06 3319.70 o
15 5 2 2821.64 3849.13 769.88 o
17 5 2 23126.75 22726.59 2619.05 o
-16 6 2 679.39 590.26 674.59 o
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-12 6 2 8499.70 8319.32 856.61 o
-10 6 2 103581.61 99153.41 2809.58 o
-8 6 2 16418.62 16276.62 1107.94 o
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-4 6 2 5675.09 6011.03 577.14 o
-2 6 2 1083.61 1560.09 586.36 o
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4 6 2 120647.52 117889.30 3009.17 o
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10 6 2 201.40 193.07 297.67 o
12 6 2 273.61 -289.57 289.57 o
14 6 2 72008.98 70789.71 3422.51 o
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-11 7 2 4642.75 4428.74 671.76 o
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-5 7 2 114.22 868.08 1011.83 o
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3 7 2 302.00 269.61 449.07 o
5 7 2 199.66 322.22 340.54 o
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-10 8 2 27061.24 28494.58 1820.69 o
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-4 8 2 5650.65 9206.85 1370.90 o
-2 8 2 12832.92 12013.90 1451.66 o
0 8 2 166148.23 172615.30 8371.94 o
2 8 2 24311.92 24480.05 2136.55 o
4 8 2 70423.29 68021.63 3268.50 o
6 8 2 14737.78 13128.33 2019.31 o
8 8 2 73348.88 73889.86 2693.46 o
-5 9 2 13375.72 14509.97 2462.11 o
-3 9 2 28505.23 25770.29 2211.62 o
-1 9 2 2805.46 2344.31 742.93 o
1 9 2 4853.54 4757.11 1037.11 o
3 9 2 12478.77 10257.30 2222.77 o
-21 1 3 2203.79 3106.33 1208.80 o
-19 1 3 16476.74 16644.43 1646.83 o
-17 1 3 10508.69 10975.60 1112.13 o
-15 1 3 58760.00 59327.91 1527.30 o
-13 1 3 8577.78 8566.45 550.14 o
-11 1 3 4925.08 5343.84 400.27 o
-9 1 3 260119.14 259296.11 4404.93 o
-7 1 3 2728.51 2650.03 226.89 o
-5 1 3 27716.98 27013.54 530.39 o
-3 1 3 14601.20 14514.27 301.33 o
-1 1 3 222254.70 233891.44 3670.63 o
1 1 3 9166.73 9160.35 457.14 o
3 1 3 9198.72 9467.37 330.33 o
5 1 3 49051.70 45279.64 959.21 o
7 1 3 573.10 622.45 141.97 o
9 1 3 794.03 621.92 173.80 o
11 1 3 4454.19 4785.21 565.48 o
13 1 3 135263.34 136803.16 3256.74 o
15 1 3 27794.83 27344.32 1270.53 o
17 1 3 9870.01 10536.41 1406.62 o
19 1 3 23744.27 20870.12 2647.49 o
-20 2 3 10154.57 10897.02 1308.84 o
-18 2 3 22938.31 21647.94 2225.42 o
-16 2 3 233310.95 231001.12 6426.19 o
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