#------------------------------------------------------------------------------
#$Date: 2021-01-05 08:10:12 +0200 (Tue, 05 Jan 2021) $
#$Revision: 260506 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108738.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_2108738
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   8.9671
_cell_length_b                   8.9671
_cell_length_c                   22.7622
_exptl_crystal_F_000             1944.00
_reflns_d_resolution_high        0.5726
_cod_data_source_file            rm5035520Ksup5.hkl
_cod_data_source_block           520K
_shelx_title                     ' ASP_Crystal1_250C_run1_0m in R-3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            625.87
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z+1/2'
'-x+y, -x, z'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z-1/2'
'x-y, x, -z'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x-y+2/3, x+1/3, -z+1/3'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, x+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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 2 0 2201.43 2301.27 96.49 o
0 3 0 391710.22 353913.56 10611.34 o
-2 4 0 31395.51 35439.02 483.43 o
-1 5 0 12998.62 13406.89 136.92 o
-3 6 0 100658.65 97764.59 1303.74 o
0 6 0 155808.31 152965.48 1610.17 o
-2 7 0 105.32 210.93 42.11 o
-4 8 0 616.84 679.20 73.33 o
-1 8 0 304.75 408.16 35.92 o
-3 9 0 17888.38 17596.89 256.93 o
0 9 0 8501.19 8126.03 163.02 o
-5 10 0 3825.93 3597.57 145.17 o
-2 10 0 1646.88 1543.94 78.56 o
-4 11 0 12876.08 12743.45 190.16 o
-1 11 0 8715.95 8406.18 191.37 o
-6 12 0 2697.17 2627.66 130.57 o
-3 12 0 1740.98 1886.43 103.09 o
-5 13 0 60.50 -34.51 77.17 o
-2 13 0 1416.38 1457.10 239.60 o
-7 14 0 5694.92 5647.05 460.36 o
-4 14 0 4670.30 4633.10 308.70 o
-6 15 0 657.42 919.35 279.92 o
-2 3 1 55108.35 56843.01 501.57 o
-1 4 1 18867.93 19224.61 191.25 o
-3 5 1 7509.13 7362.53 92.07 o
-5 6 1 47270.95 48453.74 380.82 o
-2 6 1 9845.99 9935.05 145.76 o
-4 7 1 4534.30 4578.38 103.53 o
-1 7 1 16250.45 16336.48 175.69 o
-6 8 1 9050.78 8649.07 123.13 o
-3 8 1 1888.24 1868.18 74.73 o
-8 9 1 16224.00 16020.97 176.90 o
-5 9 1 14902.26 14909.67 188.34 o
-2 9 1 10573.70 10498.40 158.18 o
-7 10 1 3442.35 3572.99 103.03 o
-4 10 1 1228.06 1223.85 67.68 o
-1 10 1 5123.37 5052.97 113.33 o
-9 11 1 2221.34 1955.62 91.88 o
-6 11 1 3049.12 2779.73 91.76 o
-3 11 1 169.26 90.44 48.47 o
-11 12 1 3994.49 3505.23 273.28 o
-8 12 1 4038.35 3587.24 121.84 o
-5 12 1 3521.16 3707.76 123.97 o
-2 12 1 64.83 32.75 75.38 o
-10 13 1 175.49 258.72 121.00 o
-7 13 1 1011.12 1075.37 126.41 o
-4 13 1 638.80 424.12 121.39 o
-9 14 1 1.13 -5.34 133.67 o
-6 14 1 7.99 -80.05 214.42 o
-3 14 1 303.19 465.09 197.73 o
-11 15 1 149.16 55.70 172.66 o
-8 15 1 459.75 329.79 149.88 o
-5 15 1 26.43 -5.57 186.58 o
0 1 2 20248.31 20337.78 529.02 o
-2 2 2 2880.26 2928.35 62.18 o
-1 3 2 3121.61 3255.65 76.33 o
-3 4 2 793.64 901.67 25.30 o
0 4 2 883.17 945.54 78.44 o
-5 5 2 21705.68 21704.21 255.90 o
-2 5 2 9073.25 9300.85 140.27 o
-4 6 2 41.51 32.72 23.87 o
-1 6 2 566.58 565.29 40.54 o
-6 7 2 83.10 85.98 30.67 o
-3 7 2 498.60 624.06 45.80 o
0 7 2 808.30 844.76 63.51 o
-8 8 2 10309.55 9958.98 166.96 o
-5 8 2 12355.64 12306.62 151.26 o
-2 8 2 1714.37 1789.23 70.38 o
-7 9 2 1348.54 1385.81 70.86 o
-4 9 2 615.73 578.98 50.19 o
-1 9 2 85.49 44.65 35.77 o
-9 10 2 753.08 678.51 63.82 o
-6 10 2 600.54 589.03 52.77 o
-3 10 2 1114.87 1080.71 66.23 o
0 10 2 1395.17 1621.79 172.77 o
-11 11 2 12523.98 12900.39 654.53 o
-8 11 2 10639.25 10517.74 172.94 o
-5 11 2 3698.66 3420.40 106.10 o
-2 11 2 607.05 690.05 90.19 o
-10 12 2 1000.92 1054.65 84.85 o
-7 12 2 1189.77 1441.42 86.08 o
-4 12 2 189.70 282.89 74.84 o
-1 12 2 6.62 -128.10 128.10 o
-9 13 2 165.30 126.53 86.93 o
-6 13 2 168.25 174.02 105.72 o
-3 13 2 285.30 375.97 183.81 o
-11 14 2 6817.50 7053.01 556.79 o
-8 14 2 2895.52 2489.05 240.96 o
-5 14 2 1401.21 1640.07 170.29 o
-10 15 2 364.86 322.67 143.87 o
-7 15 2 5.85 142.23 142.67 o
-4 15 2 52.93 -50.13 181.01 o
-1 2 3 2984.62 2710.91 60.56 o
-2 4 3 106712.28 113645.18 1045.65 o
-4 5 3 5996.11 6098.35 71.39 o
-1 5 3 17346.26 17581.10 210.20 o
-3 6 3 7236.70 7611.98 96.66 o
-5 7 3 6172.81 6202.39 85.34 o
-2 7 3 962.16 1213.70 61.23 o
-7 8 3 2070.27 2168.56 55.44 o
-4 8 3 9458.21 9111.88 153.90 o
-1 8 3 212.62 219.24 44.02 o
-6 9 3 386.63 473.01 60.58 o
-3 9 3 465.91 436.58 51.90 o
-8 10 3 8171.95 8148.27 155.23 o
-5 10 3 7907.69 7802.06 132.73 o
-2 10 3 4071.74 4129.70 108.60 o
-10 11 3 1584.20 1748.33 93.94 o
-7 11 3 2282.61 2105.32 85.45 o
-4 11 3 48.75 143.54 58.94 o
-1 11 3 1444.51 1402.97 123.40 o
-9 12 3 1881.82 1883.30 108.22 o
-6 12 3 4058.36 4026.87 137.57 o
-3 12 3 4015.17 4343.21 157.83 o
-11 13 3 1032.47 1162.72 151.14 o
-8 13 3 2425.20 2510.56 146.24 o
-5 13 3 1945.22 1753.56 132.64 o
-2 13 3 406.42 389.91 186.60 o
-10 14 3 25.98 -56.15 122.53 o
-7 14 3 47.10 114.88 105.51 o
-4 14 3 277.63 395.46 206.09 o
-9 15 3 622.67 549.38 324.48 o
-6 15 3 1416.59 1582.44 312.03 o
-1 1 4 375.71 340.01 59.54 o
0 2 4 6282.15 6262.27 142.65 o
-2 3 4 851.63 595.35 39.05 o
-4 4 4 11.87 31.49 24.88 o
-1 4 4 14836.48 15135.05 227.80 o
-3 5 4 11440.04 11670.88 113.58 o
0 5 4 4904.16 4624.88 199.10 o
-5 6 4 43846.38 43703.69 334.12 o
-2 6 4 22147.52 21868.67 254.47 o
-7 7 4 3579.92 3770.49 97.28 o
-4 7 4 2573.33 2697.03 62.13 o
-1 7 4 11786.61 11537.22 201.17 o
-6 8 4 10054.35 9939.96 123.46 o
-3 8 4 872.09 708.58 57.52 o
0 8 4 68.99 -4.83 53.08 o
-8 9 4 5090.89 5068.50 97.47 o
-5 9 4 30081.57 29359.30 316.50 o
-2 9 4 16836.56 16818.13 238.10 o
-10 10 4 77.65 113.08 73.87 o
-7 10 4 289.62 301.36 50.90 o
-4 10 4 1204.12 1281.33 67.55 o
-1 10 4 8551.98 8281.78 185.69 o
-9 11 4 5289.13 5264.44 134.11 o
-6 11 4 810.68 769.10 72.34 o
-3 11 4 1019.81 918.23 87.86 o
0 11 4 3151.03 3171.88 208.66 o
-11 12 4 4886.74 4952.28 260.70 o
-8 12 4 6638.57 6249.81 149.84 o
-5 12 4 17760.52 17050.46 273.98 o
-2 12 4 8034.83 7968.63 430.14 o
-10 13 4 401.88 481.47 101.11 o
-7 13 4 68.92 22.66 79.99 o
-4 13 4 3297.18 3128.00 359.64 o
-9 14 4 46.58 -121.03 121.03 o
-6 14 4 8.31 33.50 91.99 o
-3 14 4 2117.21 2117.84 317.68 o
-8 15 4 3511.50 3324.46 281.71 o
-5 15 4 4792.49 4565.69 326.31 o
-1 3 5 20921.94 20287.12 229.23 o
-3 4 5 15063.55 15392.45 127.77 o
-2 5 5 28139.14 28376.15 287.78 o
-4 6 5 39344.09 39938.52 292.33 o
-1 6 5 46563.50 45985.26 738.84 o
-6 7 5 6899.89 7082.58 90.54 o
-3 7 5 464.98 520.92 40.37 o
-5 8 5 8273.66 7947.93 123.66 o
-2 8 5 25236.35 24678.71 325.19 o
-7 9 5 6617.60 6298.44 117.53 o
-4 9 5 20898.30 20104.01 250.46 o
-1 9 5 16437.16 16314.83 368.97 o
-9 10 5 619.02 637.73 54.69 o
-6 10 5 1171.84 1348.85 73.99 o
-3 10 5 834.29 918.22 87.43 o
-8 11 5 676.41 626.48 66.43 o
-5 11 5 5685.52 5566.80 144.76 o
-2 11 5 7012.04 6704.59 336.53 o
-10 12 5 416.57 503.06 86.99 o
-7 12 5 4618.41 4713.01 166.85 o
-4 12 5 6107.94 6213.84 180.28 o
-1 12 5 4145.81 4149.56 365.32 o
-9 13 5 97.26 160.27 90.15 o
-6 13 5 293.81 354.42 106.97 o
-3 13 5 4.26 -77.97 164.30 o
-11 14 5 103.14 -79.66 97.78 o
-8 14 5 348.09 402.86 112.26 o
-5 14 5 894.97 733.32 346.80 o
-2 14 5 558.24 453.99 206.11 o
-10 15 5 99.57 263.64 145.03 o
-7 15 5 601.92 743.04 160.07 o
-4 15 5 442.88 497.48 187.54 o
0 0 6 58685.54 61249.81 1499.70 o
-1 2 6 265483.25 277089.06 3561.73 o
-3 3 6 47129.47 49644.57 506.45 o
0 3 6 6871.21 6435.25 229.83 o
-2 4 6 125593.62 128610.52 1110.34 o
-4 5 6 45265.94 45856.76 307.57 o
-1 5 6 40151.55 40254.16 543.23 o
-6 6 6 18542.05 18349.02 235.60 o
-3 6 6 11411.11 11673.15 127.62 o
0 6 6 4848.28 4489.96 201.04 o
-5 7 6 35246.39 36005.09 310.68 o
-2 7 6 12142.76 12061.73 184.33 o
-7 8 6 8531.19 8405.61 110.05 o
-4 8 6 12399.38 11884.35 155.80 o
-1 8 6 12844.04 12443.87 250.86 o
-9 9 6 31.68 0.89 53.07 o
-6 9 6 424.83 449.03 51.92 o
-3 9 6 106.03 102.40 58.46 o
0 9 6 8333.04 8438.47 509.93 o
-8 10 6 10303.61 10230.82 163.06 o
-5 10 6 7561.00 7570.33 156.94 o
-2 10 6 3949.86 4385.58 207.26 o
-10 11 6 2141.69 2237.71 105.86 o
-7 11 6 178.30 138.61 50.24 o
-4 11 6 214.82 124.05 70.88 o
-1 11 6 21.03 -3.17 63.61 o
-9 12 6 1027.50 1058.75 82.27 o
-6 12 6 1487.95 1527.02 103.19 o
-3 12 6 4033.43 3934.87 165.75 o
0 12 6 6012.68 5745.29 432.50 o
-11 13 6 3149.82 3164.48 235.32 o
-8 13 6 3150.74 3619.10 206.14 o
-5 13 6 5146.58 5202.74 282.19 o
-2 13 6 510.06 671.23 214.46 o
-10 14 6 415.29 390.74 107.25 o
-7 14 6 164.29 257.84 115.90 o
-4 14 6 73.77 122.53 197.72 o
-9 15 6 1726.30 1586.70 250.76 o
-6 15 6 3218.74 2754.95 384.69 o
-2 3 7 10603.28 11964.71 132.37 o
-1 4 7 40805.88 43814.05 520.43 o
-3 5 7 2098.44 2313.71 45.83 o
-5 6 7 17370.16 17404.60 144.40 o
-2 6 7 10813.44 10920.03 167.01 o
-4 7 7 647.79 565.95 51.05 o
-1 7 7 12826.41 12563.21 273.50 o
-6 8 7 6704.78 6836.32 105.22 o
-3 8 7 184.12 106.79 46.77 o
-8 9 7 1962.92 1965.85 66.14 o
-5 9 7 2722.74 2988.33 141.44 o
-2 9 7 1845.80 1987.72 139.76 o
-7 10 7 5191.35 5221.54 125.93 o
-4 10 7 1438.65 1631.32 102.30 o
-1 10 7 2853.13 2835.29 140.77 o
-9 11 7 53.24 -39.21 73.07 o
-6 11 7 242.89 224.61 62.49 o
-3 11 7 350.89 302.03 89.82 o
-11 12 7 1706.42 1709.30 178.77 o
-8 12 7 2528.43 2665.08 110.85 o
-5 12 7 3645.27 3391.15 180.36 o
-2 12 7 239.30 -61.27 150.39 o
-10 13 7 243.04 290.35 128.47 o
-7 13 7 1460.21 1454.30 143.49 o
-4 13 7 813.36 799.43 239.55 o
-1 13 7 150.87 97.47 172.66 o
-12 14 7 144.39 127.15 123.87 o
-9 14 7 10.17 -8.72 90.99 o
-6 14 7 10.61 -123.92 123.92 o
-3 14 7 44.59 -89.11 186.58 o
-8 15 7 108.12 88.84 127.62 o
-5 15 7 2.30 194.85 147.59 o
0 1 8 18980.67 16422.66 230.65 o
-2 2 8 45690.32 45533.80 462.38 o
-1 3 8 48121.91 49047.25 461.25 o
-3 4 8 3737.22 3553.31 55.59 o
0 4 8 1125.95 808.22 100.33 o
-5 5 8 95.89 98.93 28.06 o
-2 5 8 7744.28 7760.92 119.12 o
-4 6 8 555.69 530.13 30.17 o
-1 6 8 182.83 165.13 52.22 o
-6 7 8 17.68 83.47 26.43 o
-3 7 8 1321.10 1267.09 74.97 o
0 7 8 5409.92 4922.22 265.24 o
-8 8 8 10017.05 9971.67 178.88 o
-5 8 8 11242.65 11215.30 158.27 o
-2 8 8 2200.80 2443.28 142.01 o
-7 9 8 99.55 86.73 34.64 o
-4 9 8 27.48 48.56 73.40 o
-1 9 8 1650.57 1836.72 137.45 o
-9 10 8 458.10 544.40 57.32 o
-6 10 8 83.17 42.29 48.53 o
-3 10 8 247.21 198.91 95.61 o
0 10 8 663.10 563.44 156.35 o
-11 11 8 8207.69 8189.80 426.26 o
-8 11 8 7301.87 7473.29 159.16 o
-5 11 8 1564.74 1688.74 101.46 o
-2 11 8 106.40 88.17 96.33 o
-10 12 8 35.06 4.68 155.95 o
-7 12 8 2.68 -22.19 59.76 o
-4 12 8 571.86 569.72 115.01 o
-1 12 8 132.41 52.09 106.12 o
-12 13 8 280.84 377.32 129.26 o
-9 13 8 147.23 52.75 89.11 o
-6 13 8 191.06 155.36 203.30 o
-3 13 8 266.22 69.62 183.81 o
-11 14 8 5613.04 5634.96 299.04 o
-8 14 8 2388.28 2363.95 250.82 o
-5 14 8 1190.01 1274.61 377.48 o
-2 14 8 139.73 161.52 189.37 o
-10 15 8 0.45 142.02 169.87 o
-7 15 8 194.33 108.74 128.40 o
-1 2 9 71.27 87.98 15.56 o
-2 4 9 2951.52 2869.63 54.23 o
-4 5 9 45.50 88.85 24.60 o
-1 5 9 291.85 384.46 41.54 o
-3 6 9 193.65 202.61 37.32 o
-5 7 9 6784.11 6822.88 98.86 o
-2 7 9 811.40 991.77 153.22 o
-7 8 9 2715.94 2804.37 71.17 o
-4 8 9 1330.27 1400.84 137.95 o
-1 8 9 379.31 349.19 120.38 o
-6 9 9 2109.88 2103.71 88.73 o
-3 9 9 1666.40 1723.57 132.30 o
-8 10 9 7244.27 7212.20 157.63 o
-5 10 9 5964.30 5977.57 150.13 o
-2 10 9 2340.95 2516.91 207.37 o
-10 11 9 1541.85 1618.08 97.12 o
-7 11 9 848.07 843.44 79.34 o
-4 11 9 47.58 -95.41 95.41 o
-1 11 9 164.50 161.89 93.50 o
-9 12 9 1263.61 1281.46 116.28 o
-6 12 9 3493.77 3246.79 188.34 o
-3 12 9 2632.97 2568.92 427.85 o
-11 13 9 2276.79 2424.07 209.86 o
-8 13 9 3049.34 2819.48 234.17 o
-5 13 9 1922.15 1922.58 198.85 o
-2 13 9 119.81 -13.92 178.23 o
-10 14 9 289.25 398.45 132.24 o
-7 14 9 0.79 -78.88 112.75 o
-4 14 9 75.88 19.80 121.77 o
-9 15 9 1298.00 1574.02 273.02 o
-6 15 9 1854.97 1942.10 537.77 o
-1 1 10 16908.43 19850.22 418.92 o
0 2 10 1216.30 1450.36 108.72 o
-2 3 10 22646.57 23662.59 191.17 o
-4 4 10 43059.30 42166.27 486.73 o
-1 4 10 32501.64 32221.60 446.38 o
-3 5 10 7821.12 7999.00 96.43 o
0 5 10 1040.69 1050.47 133.75 o
-5 6 10 2115.38 2104.54 57.57 o
-2 6 10 3106.65 3645.98 248.27 o
-7 7 10 55524.47 55174.06 651.14 o
-4 7 10 58496.18 58784.52 672.86 o
-1 7 10 8825.93 9491.97 385.94 o
-6 8 10 3472.12 3321.26 80.10 o
-3 8 10 17692.04 18256.48 388.22 o
-8 9 10 1111.83 1342.96 63.52 o
-5 9 10 10.52 48.38 53.89 o
-2 9 10 1694.85 1922.38 176.69 o
-10 10 10 15353.23 15079.55 292.38 o
-7 10 10 19072.89 18807.86 276.20 o
-4 10 10 6952.52 6918.54 207.06 o
-1 10 10 324.01 469.56 131.23 o
-9 11 10 289.04 311.46 75.03 o
-6 11 10 2186.79 1791.48 117.79 o
-3 11 10 12233.30 11576.59 288.18 o
0 11 10 12669.67 13081.26 632.11 o
-11 12 10 46.81 176.64 108.21 o
-8 12 10 128.25 205.89 90.79 o
-5 12 10 21.47 90.99 73.15 o
-2 12 10 46.09 -58.48 161.52 o
-10 13 10 8549.55 8283.20 354.12 o
-7 13 10 8132.89 8382.36 712.08 o
-4 13 10 1953.54 2488.39 345.53 o
-1 13 10 342.62 621.06 222.80 o
-12 14 10 826.58 921.98 317.54 o
-9 14 10 3788.11 3878.03 694.25 o
-6 14 10 6921.02 6602.69 337.07 o
-3 14 10 10233.07 12290.35 676.12 o
-8 15 10 53.29 465.05 186.58 o
-1 3 11 236.65 175.04 23.68 o
-3 4 11 17816.04 17854.58 169.91 o
-2 5 11 11316.44 11108.89 177.56 o
-4 6 11 5340.64 5524.98 84.91 o
-1 6 11 33489.76 35924.08 1975.22 o
-6 7 11 4288.32 4373.61 84.78 o
-3 7 11 1262.17 1293.71 117.09 o
-5 8 11 5952.68 5568.78 170.00 o
-2 8 11 19009.95 20258.61 606.63 o
-7 9 11 2157.74 2331.27 118.73 o
-4 9 11 7369.98 7645.28 341.82 o
-1 9 11 10546.56 11174.79 729.89 o
-9 10 11 662.55 748.79 80.22 o
-6 10 11 446.77 715.44 83.24 o
-3 10 11 580.01 612.17 115.01 o
-8 11 11 1562.69 1708.74 114.67 o
-5 11 11 7775.18 7963.36 293.35 o
-2 11 11 2031.23 2491.54 199.16 o
-10 12 11 7.50 50.04 146.20 o
-7 12 11 4122.82 4428.53 197.08 o
-4 12 11 4175.20 3959.66 269.21 o
-1 12 11 3231.06 3883.32 395.86 o
-12 13 11 72.70 100.25 153.16 o
-9 13 11 63.30 -79.83 113.08 o
-6 13 11 22.92 -50.40 137.84 o
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