#------------------------------------------------------------------------------
#$Date: 2022-07-06 02:49:34 +0100 (Wed, 06 Jul 2022) $
#$Revision: 276583 $
#$URL: svn://www.crystallography.net/cod/hkl/2/24/41/2244121.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_2244121
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   11.6365
_cell_length_b                   11.6365
_cell_length_c                   16.3040
_exptl_crystal_F_000             3776.00
_reflns_d_resolution_high        0.6496
_cod_data_source_file            wm5650Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' SLaW22_03_0m_a.res in I4(1)/a'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1952.78
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
0 2 0 8767.45 9709.04 138.76 o
2 2 0 797302.38 805156.69 6805.58 o
-2 4 0 4418.97 5060.30 144.09 o
0 4 0 3340497.75 3412871.00 43103.81 o
2 4 0 1856.65 2757.78 112.76 o
4 4 0 3652192.75 3572100.25 61933.49 o
-4 6 0 265251.66 257940.55 1999.52 o
-2 6 0 387323.50 376531.84 2318.82 o
0 6 0 72891.49 74009.15 690.95 o
2 6 0 263143.72 258073.31 1628.99 o
4 6 0 2455.43 3533.58 154.21 o
6 6 0 418097.56 414926.84 2840.24 o
-6 8 0 9358.06 10121.15 358.78 o
-4 8 0 992293.25 974853.38 7002.54 o
-2 8 0 21123.88 23142.73 515.66 o
0 8 0 1361527.25 1356046.75 8879.69 o
2 8 0 64047.26 64511.73 847.40 o
4 8 0 554734.62 559981.25 4135.74 o
6 8 0 363085.62 351323.69 2786.26 o
8 8 0 523682.19 519670.75 3952.40 o
-8 10 0 201204.53 194415.52 2041.86 o
-6 10 0 256525.94 257711.64 2402.31 o
-4 10 0 301043.47 291743.22 2501.11 o
-2 10 0 157114.08 157063.38 1606.70 o
0 10 0 235289.78 226669.14 1920.32 o
2 10 0 196786.45 194239.67 1948.20 o
4 10 0 64414.72 65288.48 918.59 o
6 10 0 198843.67 197923.72 1910.24 o
8 10 0 69367.98 67593.36 1064.88 o
10 10 0 255585.06 254186.16 3448.09 o
-10 12 0 9113.09 10339.21 803.12 o
-8 12 0 475684.19 472036.03 4245.46 o
-6 12 0 891.75 1420.33 376.39 o
-4 12 0 591639.88 584032.81 5069.54 o
-2 12 0 1006.71 1247.47 263.98 o
0 12 0 263887.72 271799.81 2439.92 o
2 12 0 75956.27 71420.70 1048.16 o
4 12 0 129093.59 136146.36 1663.73 o
6 12 0 143436.73 135110.48 1828.41 o
8 12 0 82844.43 88792.19 1653.68 o
10 12 0 99118.84 95068.70 2100.36 o
12 12 0 282288.22 291891.03 4388.98 o
-10 14 0 218754.11 220211.31 3219.72 o
-8 14 0 41962.02 43791.23 1520.43 o
-6 14 0 129406.21 130536.91 1980.49 o
-4 14 0 44446.71 42685.43 1295.23 o
-2 14 0 76067.14 79242.77 1338.24 o
0 14 0 55382.60 55585.45 1046.16 o
2 14 0 63316.07 65763.93 1343.93 o
4 14 0 152766.56 149065.09 2435.82 o
6 14 0 120439.61 121343.21 2109.18 o
8 14 0 131991.64 126455.67 2382.35 o
10 14 0 181342.11 185024.86 3235.29 o
-8 16 0 568151.69 553988.94 6536.29 o
-6 16 0 1750.59 2075.22 622.84 o
-4 16 0 427249.44 417658.25 5263.53 o
-2 16 0 9258.98 8290.89 678.47 o
0 16 0 203841.70 199862.22 2605.04 o
2 16 0 39570.29 37372.76 1094.73 o
4 16 0 42501.62 47747.46 1303.19 o
6 16 0 38949.26 36849.55 1325.78 o
8 16 0 71389.59 76694.02 1995.38 o
0 1 1 873.99 1053.43 67.01 o
-1 2 1 1205.85 1664.26 56.17 o
1 2 1 166.66 329.34 43.19 o
-2 3 1 201901.86 204605.23 895.34 o
0 3 1 4503.29 5710.58 121.76 o
2 3 1 203905.09 206109.53 853.63 o
-3 4 1 20797.65 24924.11 218.06 o
-1 4 1 84837.23 82200.48 411.25 o
1 4 1 22676.60 23121.81 186.79 o
3 4 1 168161.58 171683.88 773.68 o
-4 5 1 16378.30 17808.59 212.04 o
-2 5 1 90176.66 92205.71 470.71 o
0 5 1 11512.67 14241.67 183.34 o
2 5 1 162347.88 162739.45 765.25 o
4 5 1 72449.15 71051.30 420.09 o
-5 6 1 53564.91 52103.07 424.59 o
-3 6 1 47651.84 48986.62 369.59 o
-1 6 1 9369.94 10889.94 163.89 o
1 6 1 18441.90 18988.10 207.98 o
3 6 1 43824.70 44953.82 337.85 o
5 6 1 595.86 1449.02 89.43 o
-6 7 1 37294.98 37189.56 420.83 o
-4 7 1 3317.73 4026.80 152.92 o
-2 7 1 126532.98 126958.75 791.94 o
0 7 1 13355.61 13287.11 231.67 o
2 7 1 244313.47 239903.62 1295.95 o
4 7 1 836.22 1173.99 105.82 o
6 7 1 115846.47 114350.90 793.51 o
-7 8 1 2090.35 2608.85 199.89 o
-5 8 1 46112.46 44454.57 468.62 o
-3 8 1 10590.77 12210.16 265.97 o
-1 8 1 161712.34 158831.84 1025.05 o
1 8 1 15319.80 17702.71 264.68 o
3 8 1 34020.78 33558.90 393.62 o
5 8 1 12404.30 12657.21 246.23 o
7 8 1 13124.14 13029.44 297.71 o
-8 9 1 26.97 511.55 158.91 o
-6 9 1 36132.78 36575.77 468.23 o
-4 9 1 1497.33 2590.25 171.47 o
-2 9 1 2770.60 4317.38 177.69 o
0 9 1 15469.97 16382.89 287.93 o
2 9 1 108162.52 105373.60 823.60 o
4 9 1 20104.95 20906.54 340.08 o
6 9 1 104809.33 104485.82 829.03 o
8 9 1 6333.96 6527.35 236.02 o
-9 10 1 16141.19 17076.15 391.71 o
-7 10 1 18250.15 18994.00 388.34 o
-5 10 1 1571.01 2287.78 191.56 o
-3 10 1 18818.83 20844.06 386.62 o
-1 10 1 31146.76 31730.69 406.07 o
1 10 1 33825.11 35262.52 583.88 o
3 10 1 60453.39 61372.19 656.43 o
5 10 1 1703.14 2307.87 159.11 o
7 10 1 7845.10 9130.84 330.50 o
9 10 1 47353.95 45269.62 1154.40 o
-10 11 1 27867.72 26462.68 697.73 o
-8 11 1 678.83 1227.35 250.74 o
-6 11 1 17818.47 18971.00 401.22 o
-4 11 1 400.80 1276.65 241.67 o
-2 11 1 10560.59 11396.41 300.43 o
0 11 1 1110.97 2080.10 182.39 o
2 11 1 61369.89 59615.56 609.10 o
4 11 1 9856.42 11208.59 345.58 o
6 11 1 62337.74 61157.36 737.17 o
8 11 1 23390.58 23450.85 670.02 o
10 11 1 24646.04 23559.07 833.14 o
-11 12 1 18756.97 20743.01 963.33 o
-9 12 1 31.05 551.47 324.33 o
-7 12 1 2031.38 2216.60 266.28 o
-5 12 1 18195.41 18900.40 534.62 o
-3 12 1 10.01 250.05 230.22 o
-1 12 1 21805.94 21259.20 460.56 o
1 12 1 105.02 766.71 181.48 o
3 12 1 5273.42 5747.61 283.03 o
5 12 1 7836.68 8695.26 367.12 o
7 12 1 58.29 -13.12 249.01 o
9 12 1 4575.07 4981.57 366.24 o
11 12 1 80.84 -271.82 490.93 o
-12 13 1 757.79 977.34 587.75 o
-10 13 1 94643.55 95170.12 1510.06 o
-8 13 1 1159.02 2123.03 305.10 o
-6 13 1 74670.92 74963.66 927.21 o
-4 13 1 13313.58 13919.81 450.59 o
-2 13 1 15098.82 15613.62 420.24 o
0 13 1 15929.66 17742.33 445.29 o
2 13 1 4654.00 5193.08 280.10 o
4 13 1 14695.42 15509.21 441.63 o
6 13 1 11266.47 11192.01 519.47 o
8 13 1 1564.29 1601.82 394.95 o
10 13 1 3414.06 3465.68 510.01 o
12 13 1 7587.98 7513.29 858.26 o
-11 14 1 9233.07 8983.85 701.52 o
-9 14 1 2867.14 4045.14 410.57 o
-7 14 1 2916.47 3186.47 367.39 o
-5 14 1 27815.24 26902.28 642.00 o
-3 14 1 39105.56 37497.89 689.08 o
-1 14 1 90947.31 88313.59 902.19 o
1 14 1 34100.42 34161.00 617.59 o
3 14 1 15303.25 16758.00 498.78 o
5 14 1 2112.03 2733.53 272.54 o
7 14 1 2311.91 2375.11 450.59 o
9 14 1 32307.83 31594.84 920.41 o
11 14 1 17742.05 18821.36 913.98 o
-8 15 1 364.94 968.43 300.03 o
-6 15 1 19989.04 18963.05 602.01 o
-4 15 1 2081.14 2330.05 336.65 o
-2 15 1 7401.79 7365.26 422.52 o
0 15 1 212.03 643.93 290.41 o
2 15 1 242.36 643.24 237.81 o
4 15 1 1021.37 1149.10 340.49 o
6 15 1 483.22 774.33 359.39 o
8 15 1 20811.36 18903.41 789.72 o
-7 16 1 461.06 1493.21 353.43 o
-5 16 1 4717.43 5278.97 403.42 o
-3 16 1 321.18 350.58 300.28 o
-1 16 1 306.82 863.84 307.22 o
1 16 1 14460.87 16030.58 418.07 o
3 16 1 5620.18 6579.25 474.15 o
5 16 1 32016.37 31066.85 753.78 o
7 16 1 5625.00 5984.66 594.48 o
-4 17 1 3766.18 3299.38 424.36 o
-2 17 1 13227.43 13420.07 576.72 o
0 17 1 32580.49 30960.84 713.12 o
2 17 1 9144.66 9625.15 544.47 o
4 17 1 7734.05 8426.06 490.41 o
1 1 2 4239.65 5069.46 72.09 o
0 2 2 465613.41 469285.38 2076.91 o
2 2 2 5097.19 6059.27 101.91 o
-1 3 2 104676.94 105931.49 489.16 o
1 3 2 8209.91 9999.79 145.71 o
3 3 2 71627.20 75593.34 392.08 o
-2 4 2 477985.91 472444.28 1914.15 o
0 4 2 5446.06 7001.55 125.68 o
2 4 2 363583.28 355704.44 1514.62 o
4 4 2 68045.78 67998.48 404.28 o
-3 5 2 45046.35 45018.73 296.18 o
-1 5 2 56715.89 59108.93 359.09 o
1 5 2 164.25 1073.70 71.76 o
3 5 2 24696.12 24972.61 241.19 o
5 5 2 50956.65 50625.56 360.36 o
-4 6 2 672856.44 674416.56 3263.86 o
-2 6 2 121226.27 121716.63 638.23 o
0 6 2 375608.25 364762.16 1566.29 o
2 6 2 6179.35 8932.02 144.26 o
4 6 2 716314.62 717588.81 3665.64 o
6 6 2 82864.98 82246.76 565.11 o
-5 7 2 136930.45 136450.53 991.03 o
-3 7 2 16759.35 17542.54 228.35 o
-1 7 2 262249.59 259117.14 1353.49 o
1 7 2 379.14 2144.16 113.02 o
3 7 2 88352.43 88596.25 642.62 o
5 7 2 35764.33 36462.44 449.49 o
7 7 2 667.72 2894.46 161.03 o
-6 8 2 526805.81 534018.25 2834.36 o
-4 8 2 70053.42 68782.56 602.42 o
-2 8 2 662389.62 660540.69 3417.33 o
0 8 2 10197.66 12025.17 229.84 o
2 8 2 807533.50 800305.00 3947.52 o
4 8 2 12225.54 13536.60 302.03 o
6 8 2 513999.34 525847.06 3049.52 o
8 8 2 59052.84 58251.16 658.55 o
-7 9 2 88584.23 87008.52 758.79 o
-5 9 2 63355.34 61741.23 598.95 o
-3 9 2 91061.61 90470.59 725.22 o
-1 9 2 26744.93 26782.62 352.43 o
1 9 2 18350.38 19620.60 343.66 o
3 9 2 7439.12 7861.23 249.53 o
5 9 2 3175.93 4833.32 219.75 o
7 9 2 4278.91 6212.22 271.33 o
9 9 2 10638.45 12979.01 401.33 o
-8 10 2 328971.47 332811.03 2283.19 o
-6 10 2 108587.34 104390.59 961.50 o
-4 10 2 331264.62 333044.47 2218.69 o
-2 10 2 57386.05 56247.60 585.34 o
0 10 2 727783.75 719768.62 3658.33 o
2 10 2 4058.97 5246.91 201.05 o
4 10 2 666112.75 672021.31 3931.69 o
6 10 2 17766.51 18662.17 384.25 o
8 10 2 465606.09 468449.59 3139.38 o
10 10 2 23198.99 22716.78 563.95 o
-9 11 2 5796.50 6439.89 351.13 o
-7 11 2 12784.69 13693.00 389.30 o
-5 11 2 82596.51 81833.16 800.67 o
-3 11 2 68509.65 67621.47 703.20 o
-1 11 2 169335.50 167800.81 1185.12 o
1 11 2 24522.21 25817.39 396.20 o
3 11 2 78830.94 78176.83 893.17 o
5 11 2 11490.46 12891.94 351.98 o
7 11 2 5115.75 6356.33 327.27 o
9 11 2 38648.84 39240.13 839.26 o
11 11 2 1251.33 2125.77 388.68 o
-10 12 2 150087.81 148017.12 1471.97 o
-8 12 2 20577.49 21186.01 458.67 o
-6 12 2 289554.06 291569.69 2113.07 o
-4 12 2 31277.69 30667.90 596.12 o
-2 12 2 534271.19 534520.69 3442.56 o
0 12 2 2670.05 3157.50 213.48 o
2 12 2 717300.56 719093.38 4137.39 o
4 12 2 1183.77 1930.38 268.89 o
6 12 2 594506.81 596159.06 4001.86 o
8 12 2 3419.78 3430.67 381.75 o
10 12 2 216773.39 214331.44 2331.41 o
12 12 2 209.34 164.87 445.59 o
-11 13 2 5792.72 5663.53 583.03 o
-9 13 2 281.94 794.51 326.56 o
-7 13 2 49797.84 49904.78 779.43 o
-5 13 2 4951.26 5209.95 364.40 o
-3 13 2 73548.48 73205.38 891.33 o
-1 13 2 9266.85 10232.69 443.88 o
1 13 2 16984.53 18358.55 416.50 o
3 13 2 115.39 1256.43 288.18 o
5 13 2 2203.63 3372.65 319.47 o
7 13 2 1513.48 2380.48 440.59 o
9 13 2 2268.51 2825.82 502.95 o
11 13 2 5915.87 5188.75 602.89 o
-10 14 2 1725.13 2769.40 533.99 o
-8 14 2 89398.03 91076.87 1040.21 o
-6 14 2 16728.75 15251.53 537.02 o
-4 14 2 262615.88 263573.69 2117.27 o
-2 14 2 9222.78 9192.89 411.07 o
0 14 2 439955.91 432355.97 2848.67 o
2 14 2 450.57 672.96 252.13 o
4 14 2 576600.81 566369.31 3819.21 o
6 14 2 245.98 559.60 313.19 o
8 14 2 313848.78 309131.69 3334.80 o
10 14 2 4634.95 4039.66 569.27 o
-9 15 2 1105.96 2213.92 408.21 o
-7 15 2 10892.40 10612.46 478.37 o
-5 15 2 20201.37 20270.59 595.67 o
-3 15 2 23488.35 25095.21 637.60 o
-1 15 2 23250.03 23002.41 582.25 o
1 15 2 2810.23 3286.58 273.96 o
3 15 2 4964.05 5590.86 381.17 o
5 15 2 1954.29 2417.16 323.75 o
7 15 2 670.84 862.51 478.54 o
9 15 2 6069.83 5604.70 608.42 o
-6 16 2 112424.66 112105.15 1474.23 o
-4 16 2 451.54 1451.26 332.79 o
-2 16 2 291692.41 293627.00 2509.36 o
0 16 2 719.66 1325.83 297.72 o
2 16 2 419250.56 413870.56 3211.45 o
4 16 2 530.10 678.38 274.87 o
6 16 2 308485.53 305383.81 2794.71 o
-5 17 2 2505.42 3157.28 380.35 o
-3 17 2 6309.83 5629.24 412.46 o
-1 17 2 2706.92 2790.59 494.53 o
1 17 2 7725.41 8008.34 453.58 o
3 17 2 4744.63 5241.82 477.07 o
5 17 2 2305.43 3194.05 459.68 o
0 1 3 76.04 454.49 50.66 o
-1 2 3 4785.19 6059.15 111.22 o
1 2 3 84654.53 85272.67 409.11 o
-2 3 3 14538.43 15048.29 170.78 o
0 3 3 159424.48 163801.31 768.62 o
2 3 3 50025.62 49426.49 294.06 o
-3 4 3 52595.30 55257.25 336.90 o
-1 4 3 3161.53 4487.39 102.26 o
1 4 3 29391.09 30727.85 230.92 o
3 4 3 143777.98 144262.08 726.47 o
-4 5 3 22769.20 24496.56 242.76 o
-2 5 3 29832.85 28789.88 254.14 o
0 5 3 193296.31 195208.48 915.93 o
2 5 3 34.31 458.90 76.22 o
4 5 3 218121.25 215618.84 1136.12 o
-5 6 3 23672.18 23105.74 274.80 o
-3 6 3 16457.89 17084.09 221.10 o
-1 6 3 47510.56 48278.99 367.87 o
1 6 3 51546.66 50437.94 370.34 o
3 6 3 257.58 878.06 104.86 o
5 6 3 48627.63 47307.73 448.23 o
-6 7 3 6432.30 6798.31 202.63 o
-4 7 3 49169.57 49150.97 503.48 o
-2 7 3 13987.57 14936.59 253.62 o
0 7 3 214568.95 212694.50 1211.85 o
2 7 3 5350.34 6409.86 200.15 o
4 7 3 76169.76 76233.85 613.67 o
6 7 3 105.26 668.60 135.50 o
-7 8 3 14872.70 16308.75 331.27 o
-5 8 3 101404.20 100205.86 794.83 o
-3 8 3 12447.45 14405.97 292.16 o
-1 8 3 0.56 836.68 107.26 o
1 8 3 70753.76 70210.09 521.10 o
3 8 3 28816.92 30014.48 509.61 o
5 8 3 25001.35 25794.40 356.71 o
7 8 3 3109.10 3938.88 273.50 o
-8 9 3 39419.32 40193.09 606.79 o
-6 9 3 12887.20 13973.43 324.65 o
-4 9 3 89.31 1407.98 167.17 o
-2 9 3 20766.31 21890.97 352.89 o
0 9 3 89948.70 87542.62 692.13 o
2 9 3 5285.54 6596.59 220.76 o
4 9 3 237535.84 230708.09 1517.16 o
6 9 3 8539.55 9882.93 323.50 o
8 9 3 120805.46 116970.20 1105.79 o
-9 10 3 265.04 889.71 278.42 o
-7 10 3 25.91 153.01 217.16 o
-5 10 3 29421.68 29592.76 570.64 o
-3 10 3 87.74 497.53 151.19 o
-1 10 3 9053.80 9927.50 277.07 o
1 10 3 22.31 679.59 158.98 o
3 10 3 8530.03 9410.07 288.06 o
5 10 3 30.26 263.31 163.99 o
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9 10 3 7826.71 8788.69 352.62 o
-10 11 3 960.08 541.47 337.32 o
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-6 11 3 9356.05 10257.13 332.50 o
-4 11 3 612.85 811.97 207.82 o
-2 11 3 4165.69 4792.61 243.29 o
0 11 3 2416.17 2417.54 206.13 o
2 11 3 50.35 874.35 235.69 o
4 11 3 14705.18 15514.33 414.55 o
6 11 3 5712.78 6357.74 327.31 o
8 11 3 5938.58 6503.97 368.85 o
10 11 3 3139.33 3199.58 333.61 o
-11 12 3 13870.06 16413.27 792.92 o
-9 12 3 19279.32 21250.71 634.98 o
-7 12 3 2199.81 3331.93 282.31 o
-5 12 3 101.59 60.97 263.59 o
-3 12 3 58729.02 58640.11 728.42 o
-1 12 3 6688.64 7627.18 297.72 o
1 12 3 91821.81 91056.68 845.84 o
3 12 3 2130.36 2600.99 270.30 o
5 12 3 13058.46 14769.34 527.02 o
7 12 3 10618.26 11127.93 472.13 o
9 12 3 6892.31 7253.76 443.26 o
11 12 3 25181.00 27080.81 908.05 o
-12 13 3 41240.39 40193.57 1203.50 o
-10 13 3 8029.11 9317.71 619.73 o
-8 13 3 65833.23 66055.41 965.23 o
-6 13 3 22132.51 23122.66 603.02 o
-4 13 3 25506.76 25783.20 608.03 o
-2 13 3 232.18 1209.35 253.33 o
0 13 3 4835.08 4795.01 334.88 o
2 13 3 4229.68 5056.10 297.27 o
4 13 3 37925.47 38290.71 762.84 o
6 13 3 120.63 968.50 371.44 o
8 13 3 33806.77 32678.37 836.23 o
10 13 3 10771.96 10800.60 684.93 o
12 13 3 6415.98 6492.15 692.82 o
-9 14 3 1123.63 2987.30 398.89 o
-7 14 3 2953.16 3456.12 343.03 o
-5 14 3 457.34 823.57 311.77 o
-3 14 3 65.39 366.90 288.23 o
-1 14 3 2658.51 3210.01 290.70 o
1 14 3 16694.16 17277.82 402.19 o
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