#------------------------------------------------------------------------------
#$Date: 2019-11-22 08:26:23 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231197 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108547.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_2108547
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.2419
_cell_length_b                   8.2749
_cell_length_c                   10.5694
_exptl_crystal_F_000             840.00
_reflns_d_resolution_high        0.6690
_cod_data_source_file            wf5151II-LTsup4.hkl
_cod_data_source_block           II-LT
_shelx_title                     ' ff67 in Cmma'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            479.00
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'-x+1/2, y+1, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'x+1/2, -y, z'
'-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
2 0 0 95872.77 99914.10 2648.17 o
4 0 0 228222.45 242083.39 6396.63 o
6 0 0 27130.82 28001.95 759.70 o
8 0 0 69847.43 65982.05 4798.58 o
10 0 0 9413.47 9438.60 492.02 o
0 2 0 97608.25 100178.37 3240.52 o
2 2 0 157078.11 150916.25 3475.52 o
4 2 0 42707.92 41931.03 860.77 o
6 2 0 73453.91 70169.29 1454.97 o
8 2 0 14762.05 14455.48 357.64 o
10 2 0 24938.13 23776.80 1149.68 o
12 2 0 3012.77 3137.35 223.69 o
0 4 0 229444.47 232757.42 8430.87 o
2 4 0 43199.38 43098.21 886.89 o
4 4 0 162296.23 145089.38 3346.94 o
6 4 0 24358.81 21308.13 581.96 o
8 4 0 47806.19 45538.96 1226.42 o
10 4 0 5859.97 5572.88 221.93 o
0 6 0 26781.00 26759.58 955.36 o
2 6 0 73777.38 73582.95 1705.16 o
4 6 0 24642.80 22527.18 629.61 o
6 6 0 43176.96 39773.72 941.35 o
8 6 0 7095.78 6429.79 199.57 o
10 6 0 14099.03 13213.68 466.81 o
0 8 0 67592.31 68061.08 3229.31 o
2 8 0 14462.19 14597.48 417.48 o
4 8 0 47521.67 45782.59 1076.93 o
6 8 0 7113.96 6687.04 205.96 o
8 8 0 18749.12 18008.57 508.15 o
0 10 0 9277.58 9896.58 546.40 o
2 10 0 24950.34 25636.50 1232.88 o
4 10 0 5907.89 5891.38 201.86 o
6 10 0 14111.92 13446.32 480.67 o
2 0 1 32100.78 33180.64 682.78 o
4 0 1 12621.14 11954.07 262.22 o
6 0 1 7677.23 7385.47 153.88 o
8 0 1 1712.99 1729.33 69.79 o
10 0 1 2952.24 3064.07 144.76 o
1 1 1 51696.55 49447.40 1165.93 o
3 1 1 19803.03 18814.00 296.41 o
5 1 1 21759.32 21387.59 303.57 o
7 1 1 8931.58 8586.74 146.10 o
9 1 1 10196.91 10119.16 208.81 o
11 1 1 3276.77 3212.21 153.89 o
0 2 1 32306.03 31752.11 651.92 o
2 2 1 1986.63 2029.00 35.97 o
4 2 1 13104.14 12647.35 222.30 o
6 2 1 1471.66 1463.53 34.75 o
8 2 1 5488.69 5182.41 118.84 o
10 2 1 644.46 697.41 58.77 o
12 2 1 1147.56 1105.12 132.85 o
1 3 1 20140.18 19374.24 369.50 o
3 3 1 14186.06 13026.16 187.44 o
5 3 1 18967.48 17244.40 240.58 o
7 3 1 7347.29 6996.95 140.68 o
9 3 1 7582.31 7117.66 169.08 o
11 3 1 2608.34 2572.42 108.70 o
0 4 1 12182.02 12340.86 236.85 o
2 4 1 13497.42 13051.23 185.50 o
4 4 1 3151.06 2997.90 58.76 o
6 4 1 8185.12 7146.91 160.58 o
8 4 1 1498.47 1449.47 54.15 o
10 4 1 1738.45 1718.83 72.03 o
1 5 1 22228.10 21531.32 302.48 o
3 5 1 19512.67 19127.35 301.65 o
5 5 1 19868.35 17654.48 303.28 o
7 5 1 7804.91 7057.03 148.29 o
9 5 1 6565.24 6013.26 148.26 o
11 5 1 2554.95 2461.92 136.03 o
0 6 1 7323.65 7520.00 166.09 o
2 6 1 1526.77 1560.67 37.11 o
4 6 1 8152.14 7578.53 138.82 o
6 6 1 806.92 779.56 34.80 o
8 6 1 2415.33 2264.65 65.81 o
10 6 1 561.36 562.80 49.47 o
1 7 1 8918.68 8962.72 169.78 o
3 7 1 7574.43 7446.25 136.95 o
5 7 1 7850.14 7125.43 135.11 o
7 7 1 3752.79 3294.02 83.39 o
9 7 1 3768.89 3406.30 97.41 o
0 8 1 1843.52 1946.65 85.90 o
2 8 1 5317.69 5372.91 123.66 o
4 8 1 1457.05 1452.51 44.79 o
6 8 1 2440.22 2295.56 63.38 o
8 8 1 772.24 800.07 43.86 o
1 9 1 10263.62 10689.45 250.09 o
3 9 1 7825.62 7954.73 176.71 o
5 9 1 6680.63 6524.03 149.44 o
7 9 1 3862.68 3539.79 91.67 o
0 10 1 2787.58 2898.33 161.02 o
2 10 1 675.49 813.94 56.72 o
4 10 1 1691.01 1747.97 67.26 o
6 10 1 568.60 589.36 53.19 o
1 11 1 3473.79 3754.19 140.70 o
3 11 1 2786.18 3013.44 126.89 o
5 11 1 2620.86 2807.44 122.15 o
0 12 1 508.05 800.01 162.56 o
2 12 1 1098.50 1182.82 193.41 o
0 0 2 52494.16 48867.30 3832.39 o
2 0 2 131382.73 128674.91 3010.93 o
4 0 2 31378.65 30439.19 632.11 o
6 0 2 60179.85 58307.79 1848.02 o
8 0 2 7719.31 7345.34 257.47 o
10 0 2 18820.62 20086.52 1393.07 o
1 1 2 18151.43 18682.44 249.45 o
3 1 2 20202.93 19752.82 303.34 o
5 1 2 18001.62 17124.79 236.18 o
7 1 2 4076.14 3971.03 80.84 o
9 1 2 2624.50 2606.52 73.20 o
11 1 2 633.96 716.11 78.49 o
0 2 2 130238.93 134802.06 2278.19 o
2 2 2 1779.21 1493.77 49.33 o
4 2 2 82996.20 83937.70 1185.75 o
6 2 2 3720.42 3619.88 63.82 o
8 2 2 29951.05 28312.64 468.92 o
10 2 2 2116.05 2058.29 93.29 o
12 2 2 8118.81 8023.14 443.18 o
1 3 2 19437.23 18451.99 337.07 o
3 3 2 9921.36 9267.48 169.10 o
5 3 2 7399.07 7238.47 114.96 o
7 3 2 2421.58 2347.00 67.70 o
9 3 2 2380.58 2199.09 83.62 o
11 3 2 606.76 619.22 62.64 o
0 4 2 30945.55 30548.79 615.04 o
2 4 2 83168.20 82683.37 1267.75 o
4 4 2 17234.96 16351.96 353.89 o
6 4 2 41439.03 37372.13 665.95 o
8 4 2 5548.34 5212.48 134.00 o
10 4 2 14710.02 13571.27 337.36 o
1 5 2 17578.27 17636.66 250.25 o
3 5 2 7194.55 7302.99 123.82 o
5 5 2 4846.75 4604.62 92.72 o
7 5 2 2412.05 2307.72 62.58 o
9 5 2 2253.08 2095.43 72.39 o
11 5 2 547.66 503.97 109.17 o
0 6 2 60213.59 58346.55 1220.20 o
2 6 2 3895.01 3811.07 71.06 o
4 6 2 41406.43 39582.94 657.95 o
6 6 2 2881.57 2676.38 67.55 o
8 6 2 18086.79 17077.14 371.88 o
10 6 2 1540.00 1477.05 64.30 o
1 7 2 4184.97 4044.53 105.89 o
3 7 2 2352.71 2353.71 56.09 o
5 7 2 2310.70 2287.77 60.39 o
7 7 2 1251.65 1314.37 55.06 o
9 7 2 972.19 1017.50 53.25 o
0 8 2 7665.98 7959.33 241.43 o
2 8 2 29991.26 29911.02 581.74 o
4 8 2 5480.19 5435.73 108.67 o
6 8 2 18009.37 16935.39 316.95 o
8 8 2 2428.21 2398.29 78.57 o
1 9 2 2559.90 2733.31 89.16 o
3 9 2 2243.75 2267.99 71.59 o
5 9 2 2115.99 2200.05 69.96 o
7 9 2 947.91 1065.89 48.82 o
0 10 2 18859.21 19527.17 702.71 o
2 10 2 2258.61 2453.88 89.90 o
4 10 2 14709.49 14666.82 332.72 o
6 10 2 1590.85 1666.83 73.50 o
1 11 2 595.60 681.30 71.58 o
3 11 2 576.66 684.57 64.67 o
5 11 2 528.17 643.80 74.70 o
2 12 2 8097.97 9118.69 551.69 o
0 0 3 21976.43 22231.76 1535.91 o
2 0 3 737.39 766.87 46.61 o
4 0 3 6953.06 7479.63 169.79 o
6 0 3 1518.81 1483.71 55.13 o
8 0 3 4546.35 4665.78 142.82 o
10 0 3 611.63 599.47 71.64 o
1 1 3 70602.30 71032.19 924.54 o
3 1 3 66954.11 68753.91 914.44 o
5 1 3 57430.26 57924.41 763.78 o
7 1 3 24067.35 23224.67 346.91 o
9 1 3 15684.68 16104.33 302.61 o
11 1 3 6594.65 6821.08 710.55 o
0 2 3 830.53 826.39 42.18 o
2 2 3 59059.27 60872.80 1010.10 o
4 2 3 1382.75 1377.77 41.36 o
6 2 3 17187.15 17060.13 260.47 o
8 2 3 590.09 629.50 34.21 o
10 2 3 3451.98 3597.02 134.68 o
1 3 3 65222.29 64388.52 937.72 o
3 3 3 45355.82 43583.46 988.56 o
5 3 3 35891.12 35555.84 585.78 o
7 3 3 18317.06 17471.94 384.46 o
9 3 3 13866.06 13290.83 279.00 o
11 3 3 5995.60 5859.55 198.82 o
0 4 3 7156.33 7586.31 173.37 o
2 4 3 1238.65 1224.79 32.99 o
4 4 3 8249.79 7946.58 131.71 o
6 4 3 668.98 677.98 33.31 o
8 4 3 3117.42 3056.82 85.43 o
10 4 3 662.43 635.56 47.45 o
1 5 3 57376.27 56863.61 789.71 o
3 5 3 36123.56 35134.18 547.00 o
5 5 3 26988.13 26055.81 469.66 o
7 5 3 16059.89 14772.63 302.37 o
9 5 3 12041.45 11847.28 270.43 o
11 5 3 5128.65 4227.44 265.10 o
0 6 3 1694.44 1572.26 50.18 o
2 6 3 16771.72 16691.24 267.43 o
4 6 3 705.58 712.37 31.55 o
6 6 3 7375.05 7297.28 149.12 o
8 6 3 665.72 673.51 55.47 o
10 6 3 1620.16 1671.42 112.82 o
1 7 3 24227.17 23575.08 395.32 o
3 7 3 18206.14 17869.10 307.07 o
5 7 3 15680.20 15072.03 282.41 o
7 7 3 10039.10 9843.60 213.65 o
9 7 3 7126.74 6841.12 192.35 o
0 8 3 4384.65 4568.35 155.52 o
2 8 3 607.64 682.01 34.82 o
4 8 3 3125.59 3146.21 84.84 o
6 8 3 644.64 655.52 38.71 o
8 8 3 1293.32 1341.28 61.48 o
1 9 3 15859.94 16123.11 364.15 o
3 9 3 13877.89 14031.86 290.90 o
5 9 3 11878.34 12007.99 284.86 o
7 9 3 7180.05 7458.35 159.84 o
0 10 3 664.16 636.47 93.08 o
2 10 3 3241.95 3597.26 113.79 o
4 10 3 689.51 697.74 51.73 o
6 10 3 1554.20 1773.41 84.51 o
1 11 3 6560.99 7102.57 218.73 o
3 11 3 5988.54 6012.00 186.02 o
0 0 4 55067.46 54306.82 1818.52 o
2 0 4 283.91 694.15 46.41 o
4 0 4 62445.94 64146.15 1183.01 o
6 0 4 1965.76 1945.49 56.66 o
8 0 4 18138.50 18825.13 406.96 o
10 0 4 545.61 630.43 100.82 o
1 1 4 4283.36 5385.75 93.15 o
3 1 4 659.67 916.31 38.60 o
5 1 4 2058.32 2115.44 44.27 o
7 1 4 215.21 288.10 23.94 o
9 1 4 1109.35 1176.86 53.06 o
11 1 4 73.52 73.91 46.09 o
0 2 4 136.45 474.76 58.53 o
2 2 4 37985.94 40280.90 644.24 o
4 2 4 1476.07 1580.15 34.05 o
6 2 4 23086.05 22808.29 343.10 o
8 2 4 551.36 722.10 38.63 o
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1 3 4 699.45 955.85 25.72 o
3 3 4 181.15 312.97 26.27 o
5 3 4 1433.15 1517.00 42.12 o
7 3 4 129.54 147.10 25.51 o
9 3 4 668.59 662.03 129.62 o
11 3 4 33.52 33.32 50.65 o
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2 4 4 1581.65 1644.07 42.83 o
4 4 4 31117.04 30465.74 483.34 o
6 4 4 505.27 723.72 56.23 o
8 4 4 14990.43 14322.34 297.51 o
10 4 4 804.76 840.58 58.48 o
1 5 4 2055.60 2101.34 39.42 o
3 5 4 1450.57 1520.96 42.91 o
5 5 4 2431.36 2372.97 63.55 o
7 5 4 419.94 430.23 36.41 o
9 5 4 666.41 746.13 48.46 o
0 6 4 2058.34 1919.70 59.98 o
2 6 4 23538.23 23341.83 370.16 o
4 6 4 475.34 636.46 44.16 o
6 6 4 13766.90 13261.75 253.97 o
8 6 4 831.34 922.51 50.98 o
10 6 4 6461.61 6826.25 286.14 o
1 7 4 205.57 283.59 23.94 o
3 7 4 136.89 184.21 25.30 o
5 7 4 423.94 511.09 34.42 o
7 7 4 45.32 70.74 30.65 o
9 7 4 193.77 153.40 38.90 o
0 8 4 18679.31 17137.84 488.21 o
2 8 4 672.80 845.11 40.47 o
4 8 4 14892.45 15289.19 312.07 o
6 8 4 840.89 962.54 46.93 o
8 8 4 7639.29 7846.44 183.47 o
1 9 4 1032.47 1158.22 61.85 o
3 9 4 651.73 784.15 51.03 o
5 9 4 652.78 706.82 46.50 o
7 9 4 196.46 225.80 61.43 o
0 10 4 641.53 765.97 98.41 o
2 10 4 9429.59 9955.61 271.34 o
4 10 4 854.93 947.52 59.91 o
6 10 4 6563.65 7054.24 317.99 o
1 11 4 79.68 24.96 56.16 o
3 11 4 39.24 31.07 58.76 o
0 0 5 101212.28 104856.52 2796.01 o
2 0 5 17.98 68.95 22.19 o
4 0 5 32065.38 33369.11 627.72 o
6 0 5 405.93 569.84 59.05 o
8 0 5 11850.06 12337.72 310.27 o
10 0 5 4.55 171.86 98.57 o
1 1 5 103381.27 104967.77 1327.70 o
3 1 5 87489.23 92959.66 1413.90 o
5 1 5 59566.14 59857.54 783.32 o
7 1 5 32993.98 33854.12 499.90 o
9 1 5 17903.83 18699.33 306.14 o
11 1 5 8995.36 10170.58 325.71 o
0 2 5 2.69 61.57 25.10 o
2 2 5 10423.09 11169.12 161.77 o
4 2 5 435.63 538.68 24.77 o
6 2 5 7184.67 7418.92 119.75 o
8 2 5 92.01 83.62 30.24 o
10 2 5 3268.14 3306.91 121.45 o
1 3 5 86349.60 87270.84 1194.70 o
3 3 5 67287.04 67430.70 932.34 o
5 3 5 45748.07 46396.91 717.84 o
7 3 5 27619.84 28762.21 458.16 o
9 3 5 15850.00 16060.98 581.22 o
11 3 5 7958.17 8084.27 272.45 o
0 4 5 32389.12 33401.54 696.43 o
2 4 5 431.72 582.75 39.75 o
4 4 5 27684.94 25840.62 513.57 o
6 4 5 4.99 -10.13 24.83 o
8 4 5 7842.42 7890.20 180.24 o
10 4 5 65.31 29.18 75.36 o
1 5 5 59797.12 58911.56 778.16 o
3 5 5 46192.68 44473.65 681.86 o
5 5 5 32610.21 32431.21 546.55 o
7 5 5 21064.98 21006.34 423.83 o
9 5 5 12370.55 12602.31 271.03 o
0 6 5 412.63 444.03 33.79 o
2 6 5 7251.61 7081.21 112.32 o
4 6 5 2.77 34.32 21.57 o
6 6 5 5367.84 5139.66 127.77 o
8 6 5 144.80 192.02 38.23 o
1 7 5 32619.67 31698.00 530.88 o
3 7 5 27321.69 26873.50 420.88 o
5 7 5 20666.31 20996.90 389.43 o
7 7 5 13601.42 14026.77 297.45 o
9 7 5 7951.87 9050.24 585.82 o
0 8 5 11165.16 11168.45 334.99 o
2 8 5 112.46 155.49 31.27 o
4 8 5 7782.01 8111.12 181.72 o
6 8 5 142.59 185.05 37.85 o
8 8 5 2837.90 3081.05 141.53 o
1 9 5 17938.12 17810.99 402.56 o
3 9 5 15883.23 16521.37 421.31 o
5 9 5 12307.91 12641.44 269.57 o
7 9 5 8024.96 9185.43 305.01 o
0 10 5 5.44 -14.39 102.32 o
2 10 5 3281.19 3242.76 122.17 o
4 10 5 57.06 24.88 51.02 o
6 10 5 1771.94 1874.51 168.69 o
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4 0 6 2846.37 3117.37 83.59 o
6 0 6 31890.88 32115.66 670.66 o
8 0 6 2222.01 2252.73 107.62 o
10 0 6 12315.50 12927.65 344.53 o
1 1 6 154.75 333.60 24.32 o
3 1 6 943.20 1213.28 36.46 o
5 1 6 72.22 145.41 20.36 o
7 1 6 272.06 325.55 29.16 o
9 1 6 141.92 145.16 34.45 o
11 1 6 16.45 -73.48 82.42 o
0 2 6 68396.46 68816.77 1849.71 o
2 2 6 8629.04 8815.09 153.13 o
4 2 6 43825.76 45450.57 752.40 o
6 2 6 4090.24 4323.41 86.39 o
8 2 6 19820.80 20809.30 339.52 o
10 2 6 1658.09 1752.84 80.49 o
1 3 6 868.13 1064.74 34.26 o
3 3 6 935.42 1150.59 36.11 o
5 3 6 7.74 52.98 21.80 o
7 3 6 251.24 318.85 30.84 o
9 3 6 19.64 -12.49 57.52 o
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6 4 6 27044.83 28021.99 440.43 o
8 4 6 1800.83 1889.25 67.16 o
10 4 6 9146.86 9526.84 359.59 o
1 5 6 56.19 133.70 19.53 o
3 5 6 9.76 49.85 18.99 o
5 5 6 370.62 380.12 31.91 o
7 5 6 17.14 9.45 27.54 o
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3 7 6 217.82 237.75 25.97 o
5 7 6 13.69 13.87 26.80 o
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3 9 6 29.46 -37.56 37.56 o
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2 10 6 1746.06 1711.01 89.68 o
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8 0 7 1376.11 1412.25 73.91 o
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1 1 7 27322.96 27238.26 372.87 o
3 1 7 17666.08 18907.33 265.80 o
5 1 7 9921.29 10360.92 162.80 o
7 1 7 10428.91 10891.45 183.08 o
9 1 7 5862.51 6491.49 133.41 o
11 1 7 3992.28 4520.13 346.27 o
0 2 7 48646.39 48335.76 933.06 o
2 2 7 304.08 395.42 26.94 o
4 2 7 32055.91 32982.82 466.51 o
6 2 7 302.13 325.38 30.78 o
8 2 7 11724.14 12400.67 218.33 o
10 2 7 104.00 62.42 117.88 o
1 3 7 17842.15 17960.04 254.86 o
3 3 7 18050.85 18964.93 294.50 o
5 3 7 12856.69 12475.33 218.18 o
7 3 7 10334.59 10679.47 180.36 o
9 3 7 4914.89 5385.57 143.66 o
0 4 7 6099.74 6451.38 149.82 o
2 4 7 32137.91 32615.91 522.69 o
4 4 7 3964.63 3835.32 88.37 o
6 4 7 16927.43 17182.51 301.98 o
8 4 7 733.81 795.71 51.35 o
10 4 7 5169.47 6354.25 440.25 o
1 5 7 10258.79 10262.23 168.47 o
3 5 7 13291.57 12741.33 205.29 o
5 5 7 10400.40 10301.23 193.08 o
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0 6 7 23033.39 23148.12 570.13 o
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1 7 7 10112.70 9805.24 199.66 o
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