#------------------------------------------------------------------------------
#$Date: 2020-07-23 08:01:38 +0300 (Thu, 23 Jul 2020) $
#$Revision: 254508 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/21/2022199.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_2022199
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.3179
_cell_length_b                   10.3179
_cell_length_c                   10.3179
_exptl_crystal_F_000             1260.00
_reflns_d_resolution_high        0.7505
_cod_data_source_file            ky3197Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' a in P2(1)3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            317.11
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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
-1 1 1 35702.88 37835.96 456.51 o
0 1 1 161.14 223.33 18.60 o
1 1 1 35237.84 36713.40 807.45 o
0 0 2 1657.21 1757.84 70.15 o
1 0 2 6054.18 6320.06 91.23 o
-1 1 2 24680.14 24973.20 236.50 o
0 1 2 75396.64 77898.92 647.38 o
1 1 2 28495.01 28139.32 332.40 o
-2 2 2 1164.99 1174.03 67.17 o
-1 2 2 12161.11 12478.23 154.43 o
0 2 2 3126.35 2954.35 53.95 o
1 2 2 11063.51 11651.28 148.73 o
2 2 2 932.13 1029.89 74.18 o
1 0 3 89560.62 89496.21 752.01 o
2 0 3 36166.08 36342.84 372.87 o
-2 1 3 77627.73 76469.30 576.54 o
-1 1 3 27012.16 27039.80 257.05 o
0 1 3 100557.37 100773.62 838.21 o
1 1 3 24818.42 24710.23 250.51 o
2 1 3 77094.47 76389.59 766.01 o
-2 2 3 10358.82 10499.87 134.99 o
-1 2 3 53465.58 54121.64 463.84 o
0 2 3 183.75 179.63 24.90 o
1 2 3 52242.09 51927.08 529.29 o
2 2 3 11979.96 11757.92 156.18 o
-3 3 3 58993.12 59867.91 898.76 o
-2 3 3 1080.29 1249.91 47.23 o
-1 3 3 13627.33 13455.30 158.89 o
0 3 3 4051.71 4203.00 79.74 o
1 3 3 11703.53 11598.91 168.27 o
2 3 3 1901.95 2215.87 93.86 o
3 3 3 63586.59 64493.91 1134.44 o
0 0 4 41001.83 39510.62 536.52 o
1 0 4 9491.74 9461.66 140.97 o
2 0 4 1480.04 1275.30 52.11 o
3 0 4 46538.11 47653.55 441.19 o
-3 1 4 18083.97 17959.40 185.88 o
-2 1 4 5354.58 5458.95 83.56 o
-1 1 4 691.19 769.70 56.05 o
0 1 4 1223.02 1429.71 55.62 o
1 1 4 736.20 724.75 39.84 o
2 1 4 5316.95 5403.93 100.10 o
3 1 4 16672.67 16857.12 250.60 o
-3 2 4 38730.69 37987.75 363.38 o
-2 2 4 71717.48 71930.76 631.80 o
-1 2 4 18976.43 18461.01 224.77 o
0 2 4 179.69 387.35 51.63 o
1 2 4 19965.00 19795.63 232.94 o
2 2 4 73821.99 73418.43 650.40 o
3 2 4 37126.97 36619.48 417.57 o
-3 3 4 4323.39 4457.14 110.61 o
-2 3 4 2558.62 2817.09 80.32 o
-1 3 4 41054.95 40645.62 401.87 o
0 3 4 5378.18 5535.58 112.45 o
1 3 4 37689.58 37300.60 399.83 o
2 3 4 2681.42 2745.00 79.46 o
3 3 4 4407.26 4364.59 92.27 o
-4 4 4 55874.26 54747.98 874.18 o
-3 4 4 9953.71 9930.56 154.28 o
-2 4 4 4645.77 4743.94 93.11 o
-1 4 4 29656.26 29470.59 272.94 o
0 4 4 23437.34 23093.51 261.71 o
1 4 4 28565.92 28317.99 362.01 o
2 4 4 4519.86 4506.62 112.12 o
3 4 4 8619.53 8573.80 138.02 o
4 4 4 56712.41 56487.00 947.39 o
1 0 5 38232.28 39169.11 413.05 o
2 0 5 19431.87 19103.73 229.07 o
3 0 5 29319.96 28888.69 299.82 o
4 0 5 4386.93 4543.65 104.92 o
-4 1 5 17486.32 17882.34 210.51 o
-3 1 5 1739.68 1780.65 62.42 o
-2 1 5 3847.16 4016.04 84.25 o
-1 1 5 18758.78 19004.06 242.40 o
0 1 5 6126.86 6233.49 116.94 o
1 1 5 19607.11 19927.23 230.35 o
2 1 5 3743.01 3781.72 97.86 o
3 1 5 1759.73 1651.28 71.12 o
4 1 5 17209.95 17000.93 256.54 o
-4 2 5 43679.60 42867.33 379.65 o
-3 2 5 36557.51 36064.96 352.82 o
-2 2 5 6669.71 6928.21 128.39 o
-1 2 5 11219.04 11180.83 160.60 o
0 2 5 83947.81 83971.41 790.56 o
1 2 5 10949.64 10853.36 156.36 o
2 2 5 5622.31 5863.11 115.90 o
3 2 5 37886.87 37541.23 385.20 o
4 2 5 42967.84 42913.07 532.30 o
-4 3 5 13462.34 13330.43 186.70 o
-3 3 5 5017.16 5163.63 114.76 o
-2 3 5 45437.78 44877.31 452.04 o
-1 3 5 235.62 251.12 40.62 o
0 3 5 35079.23 35439.25 407.73 o
1 3 5 255.63 317.40 38.86 o
2 3 5 49017.57 48691.80 474.87 o
3 3 5 5584.74 5656.02 116.09 o
4 3 5 14409.69 14300.31 205.55 o
-4 4 5 5596.75 5685.40 132.24 o
-3 4 5 31012.32 30441.27 326.47 o
-2 4 5 10031.34 9636.11 164.03 o
-1 4 5 31573.35 31200.33 409.38 o
0 4 5 2379.33 2364.21 98.27 o
1 4 5 32908.78 32298.67 372.46 o
2 4 5 8231.08 8096.04 163.06 o
3 4 5 30371.51 30569.43 392.97 o
4 4 5 4918.84 5155.00 141.74 o
-5 5 5 45704.95 45559.32 1084.80 o
-4 5 5 8204.74 8181.28 187.12 o
-3 5 5 10456.20 10273.88 185.89 o
-2 5 5 7157.47 7142.90 145.97 o
-1 5 5 25874.83 25657.27 331.51 o
0 5 5 8958.86 8765.33 199.66 o
1 5 5 25792.46 25709.57 330.86 o
2 5 5 7463.60 7319.05 176.79 o
3 5 5 9835.80 9806.90 214.87 o
4 5 5 8566.38 8380.17 216.81 o
5 5 5 43652.60 42803.70 1308.26 o
0 0 6 4780.91 4606.07 147.92 o
1 0 6 23800.56 23164.24 281.42 o
2 0 6 28972.00 28921.63 348.02 o
3 0 6 462.15 560.59 46.44 o
4 0 6 1402.77 1455.32 75.74 o
5 0 6 2268.45 2272.19 96.06 o
-5 1 6 635.40 704.36 61.67 o
-4 1 6 2299.45 2366.83 95.52 o
-3 1 6 56033.07 55581.40 529.42 o
-2 1 6 33661.22 33647.88 348.70 o
-1 1 6 40583.17 39891.27 425.29 o
0 1 6 12918.20 12390.16 184.31 o
1 1 6 36629.86 36769.71 412.84 o
2 1 6 33638.39 33443.21 365.05 o
3 1 6 57436.77 56388.00 569.73 o
4 1 6 2288.18 2242.20 106.62 o
5 1 6 693.76 773.12 67.16 o
-5 2 6 6502.59 6756.19 148.43 o
-4 2 6 13930.62 14083.07 207.24 o
-3 2 6 19399.72 19370.19 282.28 o
-2 2 6 16753.46 16524.52 256.01 o
-1 2 6 5219.86 5294.81 115.73 o
0 2 6 27525.69 27188.62 353.74 o
1 2 6 6172.79 6312.81 131.86 o
2 2 6 16424.13 16328.39 216.33 o
3 2 6 20188.29 20140.94 258.30 o
4 2 6 12744.43 12396.11 264.29 o
5 2 6 5917.76 6251.97 175.85 o
-5 3 6 6808.47 6780.84 180.06 o
-4 3 6 6118.43 6327.75 172.75 o
-3 3 6 2229.94 2195.07 108.87 o
-2 3 6 29233.18 28236.17 402.18 o
-1 3 6 11164.31 11130.15 213.67 o
0 3 6 30702.84 30344.00 400.55 o
1 3 6 11115.32 11287.87 180.61 o
2 3 6 26988.55 26381.90 321.08 o
3 3 6 2519.98 2671.59 110.33 o
4 3 6 7580.48 7933.53 189.88 o
5 3 6 8830.40 9090.40 211.49 o
-5 4 6 16274.97 15595.44 300.27 o
-4 4 6 3884.68 3994.83 159.76 o
-3 4 6 3097.96 3312.42 121.91 o
-2 4 6 6568.55 6524.92 159.20 o
-1 4 6 24809.82 24724.36 362.74 o
0 4 6 3463.34 3731.41 138.37 o
1 4 6 25898.44 25625.43 331.21 o
2 4 6 5336.41 5405.03 132.79 o
3 4 6 4082.90 4237.16 144.11 o
4 4 6 4222.09 4088.41 176.03 o
5 4 6 16630.27 16327.23 364.59 o
-5 5 6 5373.33 5212.23 253.99 o
-4 5 6 9823.85 10091.92 233.82 o
-3 5 6 17622.22 17519.95 256.98 o
-2 5 6 6146.36 6214.96 150.12 o
-1 5 6 16421.71 16292.76 289.00 o
0 5 6 3.44 81.22 35.39 o
1 5 6 17661.99 17468.86 267.17 o
2 5 6 6695.67 6819.93 167.30 o
3 5 6 17727.95 17554.24 509.09 o
4 5 6 10717.63 10665.69 285.78 o
5 5 6 5844.30 6148.65 295.17 o
-6 6 6 6279.52 6322.07 562.11 o
-5 6 6 5434.68 5322.41 246.00 o
-4 6 6 20536.41 20386.64 385.62 o
-3 6 6 3545.58 3833.72 151.58 o
-2 6 6 5450.43 5575.25 162.81 o
-1 6 6 2739.27 2703.51 120.72 o
0 6 6 52790.55 52667.29 608.28 o
1 6 6 2280.03 2288.82 117.43 o
2 6 6 5054.02 5022.60 182.79 o
3 6 6 3353.41 3397.28 175.23 o
4 6 6 21465.46 20788.68 438.90 o
5 6 6 5015.45 5105.19 278.57 o
6 6 6 5092.17 5203.77 510.66 o
1 0 7 8753.48 8708.23 161.32 o
2 0 7 1567.89 1558.84 84.33 o
3 0 7 200.38 285.53 46.36 o
4 0 7 42474.52 42722.08 494.27 o
5 0 7 68.54 146.44 41.83 o
6 0 7 2139.10 2257.90 119.33 o
-6 1 7 700.18 852.28 79.61 o
-5 1 7 12704.43 12517.85 247.35 o
-4 1 7 21673.15 21485.91 358.36 o
-3 1 7 20126.24 20017.73 291.95 o
-2 1 7 3156.48 3238.06 137.15 o
-1 1 7 19285.00 19107.22 290.47 o
0 1 7 35668.71 34883.41 418.91 o
1 1 7 19271.83 19112.83 279.03 o
2 1 7 2450.45 2351.22 107.82 o
3 1 7 21780.97 21445.92 312.26 o
4 1 7 19862.56 19963.48 312.80 o
5 1 7 12896.38 12454.08 212.35 o
6 1 7 790.52 937.55 77.62 o
-6 2 7 3962.56 4228.92 176.23 o
-5 2 7 38917.38 39865.66 544.38 o
-4 2 7 2645.99 3106.43 170.73 o
-3 2 7 5296.76 5735.56 179.08 o
-2 2 7 14549.77 14517.59 271.97 o
-1 2 7 2189.87 2269.04 121.60 o
0 2 7 22736.33 22766.00 358.58 o
1 2 7 1633.14 1848.29 97.01 o
2 2 7 13681.60 13312.78 221.78 o
3 2 7 5321.32 5455.90 149.54 o
4 2 7 1553.53 1900.02 116.28 o
5 2 7 38823.46 39430.25 571.31 o
6 2 7 4063.05 4189.46 189.90 o
-6 3 7 8656.35 9248.83 236.77 o
-5 3 7 456.63 533.01 78.76 o
-4 3 7 11719.93 11285.56 257.86 o
-3 3 7 27817.50 27859.19 402.68 o
-2 3 7 1299.09 1308.50 98.10 o
-1 3 7 7848.06 7648.29 193.84 o
0 3 7 44403.11 44195.25 578.16 o
1 3 7 6815.87 6709.95 155.27 o
2 3 7 1122.04 1466.93 87.35 o
3 3 7 25953.87 25968.87 375.99 o
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5 3 7 130.54 150.94 53.09 o
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-6 4 7 9413.54 9420.90 261.04 o
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-3 4 7 31790.68 31714.87 450.06 o
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5 4 7 1742.92 1757.00 143.59 o
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-6 5 7 25510.49 25372.52 535.45 o
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-3 5 7 2989.38 3265.79 134.36 o
-2 5 7 14679.80 14848.54 274.15 o
-1 5 7 8811.86 9222.41 219.26 o
0 5 7 3166.93 3317.85 144.35 o
1 5 7 10109.41 10159.79 242.21 o
2 5 7 14815.54 14296.08 254.63 o
3 5 7 2690.64 2746.17 136.64 o
4 5 7 10276.83 10413.15 295.59 o
5 5 7 7249.01 7540.21 272.35 o
6 5 7 24861.29 24255.93 566.84 o
-6 6 7 2008.53 2323.03 191.77 o
-5 6 7 7874.77 8131.30 309.44 o
-4 6 7 1860.55 1943.34 152.67 o
-3 6 7 776.32 822.57 79.53 o
-2 6 7 31232.49 31000.04 402.60 o
-1 6 7 8291.28 8497.66 208.70 o
0 6 7 1848.37 1959.57 125.34 o
1 6 7 9005.99 9133.29 211.97 o
2 6 7 28833.44 28583.02 422.76 o
3 6 7 1038.19 994.20 93.26 o
4 6 7 2561.18 2624.10 199.79 o
5 6 7 8208.11 8580.27 334.06 o
6 6 7 2356.00 2423.59 202.99 o
-7 7 7 22442.28 21808.57 1022.63 o
-6 7 7 4128.64 3912.55 275.09 o
-5 7 7 2956.93 2965.10 199.17 o
-4 7 7 431.09 679.18 102.99 o
-3 7 7 8835.81 9039.05 291.86 o
-2 7 7 8729.20 8822.67 223.56 o
-1 7 7 181.99 237.12 55.48 o
0 7 7 3341.05 3271.85 167.32 o
1 7 7 128.42 97.96 56.91 o
2 7 7 8126.10 8115.96 242.28 o
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4 7 7 417.63 559.32 112.95 o
5 7 7 3054.04 3010.12 229.92 o
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7 7 7 24509.12 24298.72 1045.36 o
0 0 8 292.18 297.68 72.98 o
1 0 8 17401.96 17511.72 294.98 o
2 0 8 32.32 94.05 43.12 o
3 0 8 24723.73 24744.97 512.97 o
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5 0 8 6724.63 7039.96 234.64 o
6 0 8 14953.95 15151.23 313.43 o
7 0 8 14.84 33.15 61.30 o
-7 1 8 20876.42 20345.86 386.79 o
-6 1 8 26630.80 26930.63 443.12 o
-5 1 8 1382.65 1271.78 129.04 o
-4 1 8 3131.99 2989.40 170.04 o
-3 1 8 19638.99 19744.78 404.57 o
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-1 1 8 1626.95 1816.93 108.66 o
0 1 8 31.50 71.21 39.28 o
1 1 8 2018.54 2287.43 111.33 o
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3 1 8 18841.55 18456.24 343.90 o
4 1 8 2916.78 2995.58 175.78 o
5 1 8 1862.65 1987.14 123.40 o
6 1 8 27851.43 27293.87 448.17 o
7 1 8 21635.96 21394.68 396.75 o
-7 2 8 5196.11 5152.24 234.30 o
-6 2 8 8550.97 9052.48 294.11 o
-5 2 8 7825.19 7882.74 250.92 o
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0 2 8 7786.49 7715.50 192.26 o
1 2 8 448.60 539.27 66.25 o
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3 2 8 4344.46 4485.13 167.91 o
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5 2 8 7657.50 7775.33 207.16 o
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6 7 8 30.25 41.50 91.52 o
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2 8 8 1399.23 1398.67 140.68 o
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5 8 8 4073.71 4071.73 249.52 o
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-2 2 13 806.90 533.52 227.32 o
-1 2 13 10282.75 10657.52 522.93 o
0 2 13 5599.34 6140.04 526.83 o
1 2 13 10472.44 10996.42 747.05 o
2 2 13 869.55 1021.52 210.75 o
3 2 13 5840.77 6208.64 465.38 o
4 2 13 3518.96 4211.72 500.91 o
-3 3 13 7433.15 7137.04 629.60 o
-2 3 13 3427.06 4040.64 395.12 o
-1 3 13 2873.02 2832.81 328.92 o
0 3 13 813.82 803.11 333.93 o
1 3 13 2686.07 2869.38 307.32 o
2 3 13 3171.42 2776.71 303.04 o
3 3 13 7726.80 6509.08 637.45 o
-2 4 13 6759.54 5494.55 617.28 o
-1 4 13 1793.86 2181.34 399.97 o
0 4 13 481.32 627.33 246.94 o
1 4 13 1732.28 1822.21 284.87 o
2 4 13 6797.04 7752.21 564.75 o