#------------------------------------------------------------------------------
#$Date: 2023-06-29 18:42:21 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284689 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022782.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_2022782
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   13.2004
_cell_length_b                   13.2004
_cell_length_c                   13.2004
_exptl_crystal_F_000             2208.00
_reflns_d_resolution_high        0.8109
_cod_data_source_file            pk2686Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' 66-1 (223K) in P4(1)32 (Nr.213)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            424.00
_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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
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 1 1 39166.94 43971.79 1088.63 o
1 1 1 26219.70 22420.03 434.83 o
0 1 2 1629.11 3175.10 28.17 o
1 1 2 14141.53 20468.12 205.29 o
0 2 2 89695.71 90088.28 1759.76 o
1 2 2 112995.24 130246.70 1415.26 o
2 2 2 122.15 68.10 27.56 o
0 1 3 44016.24 50843.69 533.97 o
1 1 3 179778.38 197630.91 1722.44 o
-1 2 3 1631.61 1328.91 61.27 o
0 2 3 26115.38 26396.36 401.91 o
1 2 3 2414.43 2224.52 61.26 o
2 2 3 37.74 170.86 87.32 o
0 3 3 16173.99 12021.04 269.69 o
1 3 3 409.07 4441.62 364.90 o
2 3 3 5325.60 8607.04 138.71 o
3 3 3 6333.68 3536.90 86.92 o
0 0 4 61659.91 88699.80 2639.73 o
0 1 4 2882.33 1450.47 92.26 o
1 1 4 35450.75 44414.05 464.65 o
-1 2 4 11020.59 11243.36 310.36 o
0 2 4 1868.97 2147.35 133.93 o
1 2 4 12282.13 11631.17 213.95 o
2 2 4 53396.04 56587.23 747.82 o
-2 3 4 64587.31 63786.93 733.35 o
-1 3 4 26663.11 25139.83 379.31 o
0 3 4 28318.50 32678.87 508.65 o
1 3 4 27340.48 26965.61 253.04 o
2 3 4 63450.38 59244.80 762.57 o
3 3 4 23077.94 24159.90 266.23 o
0 4 4 68221.22 68746.21 1355.16 o
1 4 4 161047.95 184066.80 2098.34 o
2 4 4 95819.17 111891.48 1600.79 o
3 4 4 49087.31 58472.25 1041.25 o
4 4 4 2027.64 2138.25 110.76 o
0 1 5 58770.89 58381.11 801.10 o
1 1 5 13305.47 13572.50 260.03 o
-1 2 5 106761.95 118823.24 1379.04 o
0 2 5 8012.42 8508.95 147.90 o
1 2 5 111727.16 128640.35 1527.78 o
2 2 5 372.16 1489.67 81.72 o
-2 3 5 107887.21 121507.44 1880.22 o
-1 3 5 13238.51 15340.05 264.99 o
0 3 5 20394.07 22865.32 300.33 o
1 3 5 14598.39 15966.98 114.49 o
2 3 5 104060.33 117466.74 1533.23 o
3 3 5 5135.51 6669.37 153.11 o
-3 4 5 10178.81 8972.56 210.09 o
-2 4 5 3448.95 2990.11 130.88 o
-1 4 5 37920.77 39046.70 583.58 o
0 4 5 40352.55 35923.51 532.12 o
1 4 5 35136.68 35385.01 514.40 o
2 4 5 3371.15 2702.08 103.30 o
3 4 5 10472.93 9493.11 129.45 o
4 4 5 25664.17 25439.68 396.96 o
0 5 5 1321.09 1930.97 142.53 o
1 5 5 300.36 303.95 64.50 o
2 5 5 625.49 56.74 93.59 o
3 5 5 18986.94 18036.22 278.82 o
4 5 5 22973.89 24166.99 324.76 o
5 5 5 48578.20 46581.24 1148.50 o
0 1 6 67331.33 73257.60 941.93 o
1 1 6 39.46 -68.88 68.88 o
-1 2 6 104019.16 113363.48 2204.28 o
0 2 6 4693.61 4179.40 130.24 o
1 2 6 111399.61 131974.12 1587.44 o
2 2 6 14119.17 14028.30 157.30 o
-2 3 6 8872.13 10311.57 338.43 o
-1 3 6 5413.16 5272.11 110.42 o
0 3 6 87029.76 87619.65 1214.26 o
1 3 6 4992.41 4718.06 111.87 o
2 3 6 8603.33 10410.14 273.74 o
3 3 6 68107.37 67797.27 946.68 o
-3 4 6 15042.93 14225.10 261.04 o
-2 4 6 7308.59 8920.07 209.40 o
-1 4 6 4524.58 4347.52 105.39 o
0 4 6 1426.47 1877.01 122.49 o
1 4 6 5048.12 4168.03 96.49 o
2 4 6 7235.65 8436.97 190.13 o
3 4 6 15201.75 14213.15 307.74 o
4 4 6 9865.48 7806.71 127.07 o
-4 5 6 858.25 934.34 70.99 o
-3 5 6 30771.14 33901.80 573.10 o
-2 5 6 51789.98 49508.28 1003.51 o
-1 5 6 25697.62 24687.22 454.26 o
0 5 6 39674.53 42819.81 750.10 o
1 5 6 27931.11 27482.75 425.47 o
2 5 6 55412.26 53123.53 885.99 o
3 5 6 32883.40 34459.28 590.48 o
4 5 6 707.52 1097.18 111.18 o
5 5 6 3511.76 3349.73 96.62 o
0 6 6 142.97 905.94 125.23 o
1 6 6 3987.50 4316.31 89.65 o
2 6 6 34499.61 31635.16 665.54 o
3 6 6 1720.69 1735.12 84.11 o
4 6 6 2489.66 2264.63 66.71 o
5 6 6 40.06 560.97 103.24 o
6 6 6 40052.36 35182.55 1401.03 o
0 1 7 4030.46 2611.48 112.73 o
1 1 7 563.17 587.28 103.62 o
-1 2 7 21202.05 19689.10 369.19 o
0 2 7 18803.02 20015.43 316.32 o
1 2 7 22075.74 20407.34 347.09 o
2 2 7 11585.44 10774.72 244.86 o
-2 3 7 52719.34 57202.51 1021.22 o
-1 3 7 4622.44 5379.39 105.14 o
0 3 7 28851.39 29051.65 363.08 o
1 3 7 4320.97 4412.15 129.46 o
2 3 7 50580.61 52017.79 867.28 o
3 3 7 43511.11 43608.02 776.96 o
-3 4 7 20439.04 20136.11 325.86 o
-2 4 7 3616.55 2724.14 72.24 o
-1 4 7 25609.33 25634.36 387.43 o
0 4 7 35621.05 34756.56 552.03 o
1 4 7 23094.79 21671.64 368.08 o
2 4 7 3616.42 2685.59 75.07 o
3 4 7 19592.77 19370.53 303.29 o
4 4 7 5016.33 4199.12 107.48 o
-4 5 7 6638.60 6355.62 185.13 o
-3 5 7 35880.54 33364.78 830.49 o
-2 5 7 833.74 636.22 65.41 o
-1 5 7 9008.46 9619.82 149.94 o
0 5 7 23409.52 24375.96 439.49 o
1 5 7 9691.43 10419.37 213.75 o
2 5 7 1023.96 1144.91 58.36 o
3 5 7 34145.82 32549.66 619.31 o
4 5 7 6136.79 6331.61 155.65 o
5 5 7 17663.61 16388.86 274.75 o
-5 6 7 17055.26 17487.97 333.34 o
-4 6 7 22552.52 21906.41 335.28 o
-3 6 7 5436.90 4727.97 104.01 o
-2 6 7 9882.32 9069.10 202.20 o
-1 6 7 20387.68 18587.07 306.03 o
0 6 7 763.13 624.37 84.57 o
1 6 7 21846.11 21767.45 532.21 o
2 6 7 9676.18 8929.10 170.17 o
3 6 7 5566.11 5367.02 103.96 o
4 6 7 21649.75 20342.17 334.59 o
5 6 7 17593.17 16932.11 337.37 o
6 6 7 13505.58 12468.61 261.41 o
0 7 7 531.46 514.31 99.92 o
1 7 7 2427.00 3071.22 137.71 o
2 7 7 21635.87 21000.54 550.63 o
3 7 7 4021.78 3709.99 149.67 o
4 7 7 10653.88 9097.64 189.46 o
5 7 7 16097.03 15107.69 260.07 o
6 7 7 265.57 100.96 70.26 o
7 7 7 22156.81 21441.00 468.67 o
0 0 8 35432.52 41570.50 1361.24 o
0 1 8 49091.20 49197.66 702.51 o
1 1 8 10152.73 10720.14 286.37 o
-1 2 8 24578.39 24088.48 511.95 o
0 2 8 4126.73 4127.81 139.80 o
1 2 8 25326.46 25278.35 506.18 o
2 2 8 10538.58 9324.52 221.64 o
-2 3 8 22882.70 23689.97 410.03 o
-1 3 8 13195.75 13150.56 285.85 o
0 3 8 6217.07 6132.73 121.57 o
1 3 8 12455.49 11246.20 237.19 o
2 3 8 25717.00 25812.01 500.39 o
3 3 8 4182.77 4764.23 112.02 o
-3 4 8 7489.10 6935.93 193.91 o
-2 4 8 2718.87 3041.84 98.06 o
-1 4 8 6800.56 6355.30 159.98 o
0 4 8 15.54 -12.97 57.30 o
1 4 8 7577.16 6858.31 121.45 o
2 4 8 3688.15 3780.38 120.20 o
3 4 8 7695.91 8459.17 161.15 o
4 4 8 584.60 1284.78 131.33 o
-4 5 8 22984.99 22472.20 522.84 o
-3 5 8 26494.33 23154.61 657.89 o
-2 5 8 10975.97 11344.25 184.00 o
-1 5 8 5165.80 4073.43 137.35 o
0 5 8 22531.68 21726.79 510.30 o
1 5 8 4622.47 3685.93 104.52 o
2 5 8 10151.41 9461.58 179.29 o
3 5 8 26480.03 26249.60 378.70 o
4 5 8 21962.14 20162.90 347.75 o
5 5 8 2496.86 2608.93 129.71 o
-5 6 8 5042.48 4847.80 108.27 o
-4 6 8 52406.24 48305.04 1113.14 o
-3 6 8 10580.62 10369.94 261.82 o
-2 6 8 3653.75 3169.28 109.53 o
-1 6 8 9995.64 9078.45 210.59 o
0 6 8 14315.42 15713.05 360.21 o
1 6 8 9332.46 8645.13 184.22 o
2 6 8 3666.57 3458.06 85.09 o
3 6 8 10608.75 11328.48 308.93 o
4 6 8 53354.86 51758.80 848.70 o
5 6 8 4916.82 4797.85 121.54 o
6 6 8 4041.13 3706.48 109.88 o
-6 7 8 1914.57 1940.43 95.75 o
-5 7 8 1098.04 881.30 85.82 o
-4 7 8 14163.42 12796.71 288.33 o
-3 7 8 11723.21 9923.33 312.37 o
-2 7 8 23948.94 22566.01 639.69 o
-1 7 8 40502.59 39740.73 802.55 o
0 7 8 2374.72 2023.50 114.79 o
1 7 8 41110.96 40032.75 874.71 o
2 7 8 22693.39 21564.05 535.76 o
3 7 8 12418.61 10887.72 322.68 o
4 7 8 14159.44 13310.15 273.21 o
5 7 8 1073.69 1142.73 83.88 o
6 7 8 1651.86 1947.66 85.46 o
7 7 8 2305.65 2550.37 111.25 o
0 8 8 94.51 8.07 93.77 o
1 8 8 4030.68 3759.33 145.58 o
2 8 8 27939.44 27350.48 768.48 o
3 8 8 753.92 714.53 80.82 o
4 8 8 71.67 403.85 85.33 o
5 8 8 36.40 -88.77 88.77 o
6 8 8 20626.08 20426.18 449.42 o
7 8 8 1235.00 1512.64 117.54 o
8 8 8 12801.47 11124.68 602.03 o
0 1 9 10789.37 10895.45 266.32 o
1 1 9 5022.86 4113.34 101.54 o
-1 2 9 20789.88 19929.78 456.17 o
0 2 9 2875.69 3968.74 125.24 o
1 2 9 19072.79 18506.36 380.72 o
2 2 9 7268.98 7986.27 162.29 o
-2 3 9 26037.83 26868.74 422.73 o
-1 3 9 14065.10 15128.66 294.62 o
0 3 9 33110.54 34565.92 608.40 o
1 3 9 15306.77 14796.35 324.06 o
2 3 9 27140.78 25985.48 514.28 o
3 3 9 32716.04 31710.79 792.69 o
-3 4 9 4691.46 3785.80 147.95 o
-2 4 9 32819.56 33217.75 558.77 o
-1 4 9 18268.52 20408.61 297.85 o
0 4 9 9642.46 10018.20 162.26 o
1 4 9 17669.68 17232.53 320.32 o
2 4 9 34216.09 33743.71 433.68 o
3 4 9 5311.32 4740.00 103.32 o
4 4 9 7870.67 8757.23 211.88 o
-4 5 9 1142.19 738.21 76.52 o
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-2 5 9 4964.38 4935.53 168.20 o
-1 5 9 21413.62 22917.47 363.31 o
0 5 9 14.59 370.23 92.36 o
1 5 9 21843.89 21695.16 404.47 o
2 5 9 5174.92 5149.01 119.35 o
3 5 9 19079.90 20263.10 320.82 o
4 5 9 1167.42 725.81 78.40 o
5 5 9 1729.61 1392.99 71.40 o
-5 6 9 1193.39 1182.11 84.98 o
-4 6 9 10228.18 9552.84 331.99 o
-3 6 9 4800.85 4430.38 133.93 o
-2 6 9 1994.31 2106.93 75.72 o
-1 6 9 9461.30 9938.91 237.39 o
0 6 9 33992.56 32582.01 728.31 o
1 6 9 9714.97 9285.24 223.79 o
2 6 9 2046.89 1899.65 87.08 o
3 6 9 5885.50 4930.59 132.23 o
4 6 9 10039.35 9159.24 248.92 o
5 6 9 1260.07 914.59 90.40 o
6 6 9 494.95 258.11 88.94 o
-6 7 9 6518.92 5965.74 156.94 o
-5 7 9 20924.95 18042.13 411.50 o
-4 7 9 15550.95 15388.01 459.07 o
-3 7 9 8084.79 6536.64 266.13 o
-2 7 9 6244.55 6033.62 155.60 o
-1 7 9 6605.05 6198.99 170.66 o
0 7 9 289.30 351.00 72.18 o
1 7 9 7213.29 6690.93 174.99 o
2 7 9 5618.27 5586.13 127.17 o
3 7 9 7319.84 6447.57 130.52 o
4 7 9 15100.80 14781.64 377.87 o
5 7 9 20390.03 19145.72 491.62 o
6 7 9 6784.64 6054.86 200.12 o
7 7 9 9318.13 9419.87 267.43 o
-7 8 9 1093.09 1089.85 123.21 o
-6 8 9 5532.53 5061.31 176.24 o
-5 8 9 13629.66 12402.12 357.07 o
-4 8 9 3997.62 3906.42 131.87 o
-3 8 9 3068.74 2715.82 110.23 o
-2 8 9 15426.74 14122.39 473.41 o
-1 8 9 3913.99 4173.99 142.00 o
0 8 9 128.47 310.32 91.77 o
1 8 9 4585.87 3904.94 169.15 o
2 8 9 15532.56 14811.50 322.28 o
3 8 9 3342.44 3331.66 111.92 o
4 8 9 3872.20 3640.77 133.02 o
5 8 9 13081.64 11990.27 327.93 o
6 8 9 5368.85 4910.62 164.13 o
7 8 9 1274.14 1585.49 120.34 o
8 8 9 2322.87 2253.89 121.02 o
0 9 9 15320.25 14204.17 475.63 o
1 9 9 5110.88 4966.42 153.01 o
2 9 9 15.15 -92.65 92.65 o
3 9 9 2128.33 2059.15 100.36 o
4 9 9 582.68 362.74 116.34 o
5 9 9 10090.60 10140.80 353.17 o
6 9 9 9975.39 9856.26 346.85 o
7 9 9 2668.74 2895.57 123.40 o
8 9 9 2949.95 2964.93 131.02 o
9 9 9 12485.51 11000.07 731.44 o
0 1 10 54.17 -57.18 84.21 o
1 1 10 35055.91 34131.91 661.50 o
-1 2 10 6854.61 5690.45 162.16 o
0 2 10 46182.59 43961.30 983.94 o
1 2 10 6496.30 6020.28 151.00 o
2 2 10 22402.04 22849.74 533.06 o
-2 3 10 1154.25 1513.85 87.86 o
-1 3 10 25850.88 27015.39 648.04 o
0 3 10 2645.19 2441.39 116.58 o
1 3 10 24886.87 22523.70 515.45 o
2 3 10 999.23 474.33 106.61 o
3 3 10 238.06 188.41 87.28 o
-3 4 10 21802.08 22188.53 621.85 o
-2 4 10 8691.27 9453.55 156.20 o
-1 4 10 5903.20 5450.82 110.75 o
0 4 10 67.27 -77.57 77.57 o
1 4 10 5963.40 4959.74 154.33 o
2 4 10 7648.95 7521.31 195.04 o
3 4 10 21197.22 21114.67 458.94 o
4 4 10 21350.40 19892.00 473.03 o
-4 5 10 7927.36 7494.17 227.92 o
-3 5 10 6528.56 6288.27 165.45 o
-2 5 10 12347.09 12537.73 201.08 o
-1 5 10 8570.38 8063.01 209.42 o
0 5 10 7265.64 8187.23 200.73 o
1 5 10 8037.18 7269.95 149.90 o
2 5 10 12587.24 11953.71 268.36 o
3 5 10 6057.35 6566.14 139.10 o
4 5 10 7655.80 7508.22 186.95 o
5 5 10 13415.00 12739.76 341.82 o
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-3 6 10 1531.93 1406.00 81.58 o
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-1 6 10 17409.26 17975.88 415.98 o
0 6 10 191.77 231.13 76.26 o
1 6 10 16481.88 16790.06 281.95 o
2 6 10 86.92 -74.36 81.01 o
3 6 10 1530.90 1487.83 85.35 o
4 6 10 2961.00 2460.35 93.76 o
5 6 10 6226.29 5917.89 137.07 o
6 6 10 15675.30 15518.65 460.83 o
-6 7 10 11413.17 10381.71 363.54 o
-5 7 10 11.89 116.53 95.07 o
-4 7 10 7166.80 6696.94 264.94 o
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-2 7 10 11033.98 11178.30 284.83 o
-1 7 10 12884.59 12670.24 310.27 o
0 7 10 10918.88 10894.90 337.23 o
1 7 10 13049.82 12329.59 330.98 o
2 7 10 9971.69 9181.87 228.98 o
3 7 10 4836.65 4258.44 170.64 o
4 7 10 6745.87 6530.67 196.72 o
5 7 10 50.63 151.30 94.42 o
6 7 10 12497.52 11212.07 328.25 o
7 7 10 87.11 133.37 105.65 o
-7 8 10 1177.28 1066.48 120.99 o
-6 8 10 1067.40 1008.35 119.44 o
-5 8 10 620.66 756.28 106.73 o
-4 8 10 8894.64 8778.41 257.74 o
-3 8 10 13793.82 14379.66 426.72 o
-2 8 10 3336.31 3246.05 142.07 o
-1 8 10 2593.81 2262.46 113.99 o
0 8 10 1764.49 1430.88 95.90 o
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2 8 10 2921.09 2794.09 104.27 o
3 8 10 14887.14 14466.89 488.84 o
4 8 10 9544.64 8498.67 292.43 o
5 8 10 786.64 778.32 90.33 o
6 8 10 1100.37 946.35 111.41 o
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-8 9 10 5739.18 6120.01 251.25 o
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0 9 10 18859.36 20447.88 581.21 o
1 9 10 2174.86 2093.13 103.95 o
2 9 10 582.35 302.10 95.53 o
3 9 10 15044.71 15289.60 460.01 o
4 9 10 4107.39 3982.63 167.27 o
5 9 10 9130.12 8554.84 371.64 o
6 9 10 1004.63 801.93 117.13 o
7 9 10 1735.45 1912.24 123.47 o
8 9 10 5333.89 5615.71 214.47 o
9 9 10 35.10 -143.27 143.27 o
0 10 10 8539.19 9811.94 346.82 o
1 10 10 4508.17 5419.34 156.30 o
2 10 10 845.93 1468.89 120.44 o
3 10 10 13.52 -91.60 98.95 o
4 10 10 4337.02 4239.02 200.19 o
5 10 10 5852.50 5949.95 227.21 o
6 10 10 11384.69 10545.30 366.59 o
7 10 10 1138.01 1241.19 141.70 o
8 10 10 777.30 674.90 144.11 o
0 1 11 5222.57 4232.89 123.42 o
1 1 11 42678.82 41505.94 776.73 o
-1 2 11 2143.25 2196.65 72.00 o
0 2 11 11055.27 11356.65 285.94 o
1 2 11 2501.54 2538.73 83.11 o
2 2 11 4846.76 4132.95 97.26 o
-2 3 11 4883.92 4458.23 112.99 o
-1 3 11 12260.30 11301.99 341.25 o
0 3 11 22.04 -68.24 68.24 o
1 3 11 13590.88 12351.40 277.10 o
2 3 11 5189.46 4577.03 126.05 o
3 3 11 6583.35 5701.91 176.04 o
-3 4 11 4596.68 4640.43 126.83 o
-2 4 11 3548.75 3686.32 128.27 o
-1 4 11 6081.47 5482.37 148.28 o
0 4 11 23850.25 24663.74 496.49 o
1 4 11 6684.65 5654.73 135.36 o
2 4 11 3825.11 3703.53 113.20 o
3 4 11 4996.20 4801.86 184.36 o
4 4 11 1812.90 1560.93 89.57 o
-4 5 11 12486.26 12087.84 295.36 o
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