#------------------------------------------------------------------------------
#$Date: 2020-09-25 08:57:49 +0300 (Fri, 25 Sep 2020) $
#$Revision: 256762 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108665.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_2108665
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   14.2719
_cell_length_b                   14.2719
_cell_length_c                   19.8063
_exptl_crystal_F_000             3721.47
_reflns_d_resolution_high        0.7183
_cod_data_source_file            je5031IIsup3.hkl
_cod_data_source_block           II
_shelx_title                     ' sana010 in R-3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1200.80
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+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'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-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'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-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 27482.28 28081.59 196.44 o
0 3 0 37409.80 37206.28 248.92 o
-2 4 0 457873.84 458694.75 3291.93 o
-1 5 0 533954.25 527602.31 2253.20 o
-3 6 0 173423.83 166689.16 1119.13 o
0 6 0 986746.25 990995.94 6046.42 o
-2 7 0 1326.89 1625.43 52.30 o
-4 8 0 404.10 524.98 47.22 o
-1 8 0 6756.37 6761.08 88.93 o
-3 9 0 8866.29 8959.31 105.64 o
0 9 0 51252.32 49461.35 454.73 o
-5 10 0 1398684.88 1385638.12 11245.79 o
-2 10 0 46609.79 46054.35 333.92 o
-4 11 0 31704.43 31795.87 237.45 o
-1 11 0 194819.59 195818.36 1099.52 o
-6 12 0 125738.17 122514.83 1152.39 o
-3 12 0 22772.23 22398.56 201.90 o
0 12 0 92940.03 92114.42 913.59 o
-5 13 0 232.64 297.54 56.05 o
-2 13 0 2270.01 2455.93 93.84 o
-7 14 0 65075.05 64781.56 715.92 o
-4 14 0 5996.29 6309.67 151.12 o
-1 14 0 2765.15 3201.92 136.82 o
-6 15 0 21323.11 21290.99 244.97 o
-3 15 0 3645.64 3786.09 141.81 o
0 15 0 124231.36 125516.10 1594.39 o
-8 16 0 8116.38 8020.10 235.88 o
-5 16 0 174784.69 174866.86 1244.46 o
-2 16 0 880.36 912.85 117.31 o
-7 17 0 17352.69 17775.60 305.45 o
-4 17 0 6007.70 5965.00 230.89 o
-1 17 0 47210.62 46583.35 578.92 o
-9 18 0 290.29 724.26 177.43 o
-6 18 0 10796.85 10094.00 286.67 o
-3 18 0 5530.25 5591.38 267.02 o
-8 19 0 4217.63 4448.17 218.20 o
-5 19 0 272.24 117.50 134.33 o
-2 3 1 91544.21 95986.89 439.85 o
-1 4 1 183983.88 187509.73 780.80 o
-3 5 1 201014.83 201160.20 922.75 o
-5 6 1 8.05 198.21 22.27 o
-2 6 1 53156.77 55615.72 273.53 o
-4 7 1 62998.81 62380.73 360.37 o
-1 7 1 38219.82 38045.82 241.70 o
-6 8 1 1087.10 1313.54 46.75 o
-3 8 1 221203.17 222944.83 1172.78 o
-8 9 1 136083.77 136438.36 741.63 o
-5 9 1 24786.22 24381.24 186.44 o
-2 9 1 196950.41 199713.33 1119.08 o
-7 10 1 192356.16 188800.41 1021.29 o
-4 10 1 75747.87 76292.95 486.14 o
-1 10 1 9646.60 9633.87 113.18 o
-9 11 1 16877.47 16461.37 165.65 o
-6 11 1 32249.21 32267.74 259.96 o
-3 11 1 31629.91 29814.26 243.27 o
-11 12 1 10294.38 10674.83 155.93 o
-8 12 1 70362.98 70899.22 472.11 o
-5 12 1 156.17 230.01 44.59 o
-2 12 1 137896.38 137652.70 876.60 o
-10 13 1 66180.48 66904.28 507.38 o
-7 13 1 3245.35 3176.46 98.28 o
-4 13 1 93714.02 92647.12 677.96 o
-1 13 1 58.57 140.20 60.26 o
-12 14 1 66068.18 66301.39 608.33 o
-9 14 1 14695.32 14306.32 196.28 o
-6 14 1 18808.36 18559.83 223.40 o
-3 14 1 5412.00 5724.89 143.45 o
-14 15 1 39034.57 39184.27 488.89 o
-11 15 1 34.04 280.31 76.25 o
-8 15 1 169161.56 167049.22 1076.80 o
-5 15 1 142.96 180.18 63.64 o
-2 15 1 125557.83 122793.70 1040.15 o
-13 16 1 33942.46 34629.57 429.78 o
-10 16 1 709.92 898.76 85.94 o
-7 16 1 914.13 1147.41 83.56 o
-4 16 1 66725.87 67302.59 589.66 o
-1 16 1 18372.79 18746.36 352.61 o
-15 17 1 20313.98 21440.60 365.39 o
-12 17 1 15083.29 14904.64 271.96 o
-9 17 1 401.20 652.98 98.26 o
-6 17 1 27713.11 27501.54 356.99 o
-3 17 1 26172.51 26768.86 400.46 o
-14 18 1 52161.49 52805.82 711.89 o
-11 18 1 2499.39 2893.64 172.63 o
-8 18 1 79669.40 79193.90 827.63 o
-5 18 1 1368.72 1328.65 164.85 o
-2 18 1 53042.54 53068.84 710.29 o
-13 19 1 15300.74 15718.21 430.52 o
-10 19 1 20256.91 21000.58 390.86 o
-7 19 1 20293.97 20237.31 407.94 o
0 1 2 337393.66 336210.66 2545.84 o
-2 2 2 9870.73 10351.84 117.09 o
-1 3 2 96664.44 97079.71 432.42 o
-3 4 2 31805.57 35246.89 182.49 o
0 4 2 78204.94 77939.02 497.15 o
-2 5 2 1801.38 2140.46 51.06 o
-4 6 2 208.73 305.67 24.31 o
-1 6 2 217810.91 221299.02 1110.10 o
-6 7 2 2779.50 2804.45 62.32 o
-3 7 2 14998.88 14769.86 128.29 o
0 7 2 37118.87 35515.86 329.51 o
-8 8 2 34008.91 34878.04 314.88 o
-5 8 2 44705.34 44952.72 263.31 o
-2 8 2 2024.21 2039.11 45.38 o
-7 9 2 42871.43 41697.04 258.59 o
-4 9 2 294677.06 293959.84 1571.35 o
-1 9 2 8253.94 8350.52 105.12 o
-9 10 2 157249.30 158289.09 925.46 o
-6 10 2 100770.61 99911.37 593.23 o
-3 10 2 12604.31 12691.79 141.83 o
0 10 2 5995.16 5950.45 142.05 o
-11 11 2 75148.97 74388.07 797.78 o
-8 11 2 48204.03 47973.73 334.90 o
-5 11 2 100288.39 98911.62 644.80 o
-2 11 2 11788.18 12084.07 137.83 o
-10 12 2 15278.96 15283.91 190.27 o
-7 12 2 10996.68 11514.69 139.16 o
-4 12 2 17950.67 17779.59 195.00 o
-1 12 2 7302.59 7271.51 177.80 o
-12 13 2 984.62 1076.71 94.41 o
-9 13 2 20227.29 20602.62 211.11 o
-6 13 2 18382.56 18340.49 250.05 o
-3 13 2 18738.34 18778.66 222.30 o
0 13 2 12506.74 12575.72 310.54 o
-14 14 2 245388.55 242304.92 2718.60 o
-11 14 2 16114.74 16251.49 250.43 o
-8 14 2 35439.86 35577.04 331.83 o
-5 14 2 4221.61 4518.75 128.95 o
-2 14 2 307.69 546.98 71.78 o
-13 15 2 3397.99 3874.54 161.46 o
-10 15 2 20484.71 21101.51 276.25 o
-7 15 2 9579.06 10032.70 189.68 o
-4 15 2 43132.60 43332.73 407.05 o
-1 15 2 6968.02 7461.30 227.60 o
-15 16 2 6968.62 7697.77 243.76 o
-12 16 2 2259.15 2506.15 129.64 o
-9 16 2 1782.58 1713.89 111.56 o
-6 16 2 10325.28 10781.95 202.91 o
-3 16 2 334.14 446.50 99.20 o
0 16 2 12543.14 11953.97 408.09 o
-17 17 2 14790.41 14986.31 464.00 o
-14 17 2 1981.87 2248.16 167.39 o
-11 17 2 2126.86 2496.87 139.78 o
-8 17 2 1574.84 1644.21 122.89 o
-5 17 2 848.10 799.31 102.27 o
-2 17 2 11569.97 12172.07 328.79 o
-16 18 2 16499.33 17168.79 367.62 o
-13 18 2 71641.98 72058.17 807.79 o
-10 18 2 489.47 658.21 124.52 o
-7 18 2 10379.66 10686.16 256.21 o
-4 18 2 376.53 755.72 129.89 o
-12 19 2 3182.68 3692.65 233.71 o
-9 19 2 62169.16 64928.77 742.07 o
-6 19 2 11944.52 12147.20 398.46 o
-1 2 3 139361.81 142983.44 758.59 o
-2 4 3 523735.06 532223.31 2304.35 o
-4 5 3 121.69 140.28 26.95 o
-1 5 3 45269.68 45965.98 244.13 o
-3 6 3 82356.66 80291.94 413.11 o
-5 7 3 42715.83 43225.88 242.53 o
-2 7 3 1149.99 1175.76 43.10 o
-7 8 3 99220.05 99060.88 576.07 o
-4 8 3 143428.86 144195.27 805.37 o
-1 8 3 148400.52 142361.44 815.72 o
-6 9 3 110048.84 109632.48 590.10 o
-3 9 3 13201.68 12955.34 135.45 o
-8 10 3 747.28 916.91 51.41 o
-5 10 3 3999.10 3998.78 98.46 o
-2 10 3 12645.13 13355.03 134.41 o
-10 11 3 16672.16 17173.56 178.55 o
-7 11 3 133.45 282.31 40.04 o
-4 11 3 100633.50 98471.83 667.10 o
-1 11 3 31004.06 31157.07 238.49 o
-9 12 3 63763.10 63917.39 453.53 o
-6 12 3 52505.89 51321.26 384.65 o
-3 12 3 32428.79 32465.26 289.56 o
-11 13 3 2458.57 2634.48 118.13 o
-8 13 3 149.21 134.16 41.71 o
-5 13 3 679.12 869.20 80.64 o
-2 13 3 79063.24 77426.09 637.68 o
-13 14 3 7623.06 7367.75 202.51 o
-10 14 3 2550.97 2607.96 116.94 o
-7 14 3 32597.99 31868.97 330.81 o
-4 14 3 16491.94 16598.39 233.31 o
-1 14 3 16179.06 16398.05 264.17 o
-12 15 3 22076.91 20973.16 312.32 o
-9 15 3 10040.94 10215.18 214.02 o
-6 15 3 10102.98 10567.40 271.54 o
-3 15 3 50439.24 48677.27 462.42 o
-14 16 3 4480.13 4997.05 197.90 o
-11 16 3 8778.47 9148.20 235.95 o
-8 16 3 7068.94 7435.42 207.27 o
-5 16 3 4.84 246.32 82.21 o
-2 16 3 6395.42 6303.03 214.57 o
-16 17 3 2518.28 2453.31 180.52 o
-13 17 3 1229.34 1347.46 136.13 o
-10 17 3 18612.84 17592.39 304.84 o
-7 17 3 50509.67 49434.85 538.65 o
-4 17 3 36391.71 36485.29 477.11 o
-1 17 3 57271.20 56795.76 704.19 o
-15 18 3 9155.71 8341.77 287.31 o
-12 18 3 8758.14 8629.88 278.03 o
-9 18 3 18155.92 18642.31 355.22 o
-6 18 3 5377.07 5504.10 221.60 o
-3 18 3 32.53 -62.67 112.98 o
-14 19 3 1134.79 1417.89 183.64 o
-11 19 3 1077.92 1270.57 172.46 o
-8 19 3 121.11 179.60 116.85 o
-5 19 3 2062.07 2179.72 208.85 o
-1 1 4 59782.49 59606.45 482.13 o
0 2 4 46946.34 48430.04 377.95 o
-2 3 4 220603.30 229875.16 1164.96 o
-1 4 4 179942.77 183702.56 898.17 o
-3 5 4 118789.97 120341.83 612.93 o
0 5 4 71557.12 82753.21 582.56 o
-5 6 4 292686.28 304174.12 1539.36 o
-2 6 4 5094.23 5859.03 70.15 o
-7 7 4 1771.20 1858.70 75.70 o
-4 7 4 142298.72 142899.95 813.71 o
-1 7 4 65376.45 65609.30 358.05 o
-6 8 4 53501.95 55547.73 341.65 o
-3 8 4 216938.97 217500.55 1240.07 o
0 8 4 97377.68 96657.47 805.15 o
-8 9 4 314891.09 318906.34 1749.75 o
-5 9 4 93271.22 92029.54 547.94 o
-2 9 4 100668.21 100758.70 576.40 o
-10 10 4 3086.83 2846.89 176.80 o
-7 10 4 13264.82 13571.63 135.02 o
-4 10 4 1291.46 1286.15 61.57 o
-1 10 4 9704.71 9872.65 200.90 o
-9 11 4 1206.97 1408.44 61.13 o
-6 11 4 164757.16 165155.78 1016.47 o
-3 11 4 21792.96 22057.08 212.33 o
0 11 4 169174.52 170450.56 1524.71 o
-11 12 4 93804.66 93218.08 705.11 o
-8 12 4 73034.83 73221.38 500.57 o
-5 12 4 61054.04 61848.53 458.58 o
-2 12 4 1026.63 1174.25 74.28 o
-13 13 4 111045.88 112641.23 1298.91 o
-10 13 4 37399.43 37238.57 390.84 o
-7 13 4 31453.77 31506.34 315.02 o
-4 13 4 190552.75 188300.06 1239.43 o
-1 13 4 1344.28 1659.63 91.96 o
-12 14 4 37440.09 37601.14 414.91 o
-9 14 4 123093.23 121523.38 973.38 o
-6 14 4 23294.40 24043.35 290.79 o
-3 14 4 67994.03 66533.93 560.72 o
0 14 4 86706.52 88289.46 1195.24 o
-14 15 4 79672.21 78386.32 785.51 o
-11 15 4 17412.48 17216.85 269.02 o
-8 15 4 47304.63 47911.94 458.45 o
-5 15 4 16693.45 17024.06 261.58 o
-2 15 4 33135.49 33455.00 391.81 o
-16 16 4 66256.48 66862.57 1031.18 o
-13 16 4 1229.82 1369.45 131.20 o
-10 16 4 65173.87 64225.11 648.85 o
-7 16 4 375.31 466.77 87.93 o
-4 16 4 17262.87 17918.53 275.30 o
-1 16 4 10723.19 11144.84 269.29 o
-15 17 4 7404.28 8115.77 279.78 o
-12 17 4 23888.38 23148.04 378.73 o
-9 17 4 5713.80 5528.03 201.45 o
-6 17 4 87477.45 87676.03 805.51 o
-3 17 4 31234.02 31111.08 459.45 o
0 17 4 31785.62 31520.19 1291.20 o
-14 18 4 89398.55 90820.30 966.63 o
-11 18 4 5307.65 5448.96 225.91 o
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-13 19 4 94476.34 95384.10 1133.40 o
-10 19 4 53292.13 53167.26 760.71 o
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-1 3 5 1441922.75 1447753.12 7288.60 o
-3 4 5 279294.31 270486.12 1368.51 o
-2 5 5 810.97 1382.44 56.89 o
-4 6 5 133215.53 132587.92 776.79 o
-1 6 5 2035.59 2160.48 57.00 o
-6 7 5 145684.62 147646.50 822.46 o
-3 7 5 843371.94 838727.81 4858.03 o
-5 8 5 26310.25 25152.55 243.95 o
-2 8 5 330816.75 325362.03 1929.83 o
-7 9 5 514420.50 520300.19 2862.63 o
-4 9 5 11875.39 12057.59 146.04 o
-1 9 5 203706.38 203751.73 1098.39 o
-9 10 5 39222.26 39263.74 306.48 o
-6 10 5 4687.72 4885.23 102.96 o
-3 10 5 61730.29 61412.41 431.50 o
-8 11 5 80482.27 80098.23 543.92 o
-5 11 5 10538.10 10606.25 142.38 o
-2 11 5 4956.96 5049.44 91.46 o
-10 12 5 8249.02 8795.21 153.13 o
-7 12 5 15265.35 15101.18 207.51 o
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-1 12 5 8042.01 7926.27 164.47 o
-12 13 5 80470.48 78498.68 659.69 o
-9 13 5 210321.91 210632.72 1532.34 o
-6 13 5 81593.58 81800.45 641.31 o
-3 13 5 64725.77 65171.93 580.46 o
-11 14 5 2323.15 2601.75 143.17 o
-8 14 5 33431.73 33240.80 347.15 o
-5 14 5 10315.99 10509.59 202.85 o
-2 14 5 98467.81 98911.62 769.08 o
-13 15 5 95058.42 92433.98 841.07 o
-10 15 5 25.44 122.08 89.97 o
-7 15 5 41424.11 40184.83 437.21 o
-4 15 5 5.13 159.12 79.09 o
-1 15 5 32001.06 31673.76 392.79 o
-15 16 5 6543.11 6942.20 236.82 o
-12 16 5 331.23 299.99 99.43 o
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-6 16 5 11787.35 12015.02 239.42 o
-3 16 5 61.69 248.37 104.11 o
-14 17 5 31822.63 32276.40 493.88 o
-11 17 5 6472.54 7027.86 232.98 o
-8 17 5 53121.95 52653.51 628.68 o
-5 17 5 47.82 -10.43 94.50 o
-2 17 5 8410.11 9016.58 276.77 o
-13 18 5 8422.04 8402.09 279.17 o
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-12 19 5 18420.65 19151.77 381.79 o
-9 19 5 20723.24 21750.02 422.73 o
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0 0 6 213892.53 231749.72 2895.99 o
-1 2 6 874.22 1419.26 48.21 o
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0 3 6 83830.78 83068.59 835.37 o
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-1 5 6 52391.00 56341.09 319.46 o
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-9 9 6 172132.88 171952.69 1446.53 o
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-3 9 6 4027.75 3905.12 109.63 o
0 9 6 107135.29 104021.70 931.35 o
-8 10 6 21307.62 22067.43 210.36 o
-5 10 6 78613.30 79795.02 642.55 o
-2 10 6 45657.19 45430.82 324.17 o
-10 11 6 6801.30 7016.90 137.64 o
-7 11 6 13882.16 14054.96 181.42 o
-4 11 6 12365.47 12728.08 166.83 o
-1 11 6 77560.70 77280.94 564.30 o
-12 12 6 37191.27 37753.57 525.31 o
-9 12 6 42204.24 42263.65 368.67 o
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-3 12 6 12496.70 12703.48 178.59 o
0 12 6 10882.29 11084.64 247.09 o
-11 13 6 4494.68 4477.63 143.62 o
-8 13 6 11462.85 11479.85 202.43 o
-5 13 6 162544.38 160321.20 1156.82 o
-2 13 6 3166.95 3349.71 123.09 o
-13 14 6 27744.72 29201.34 368.19 o
-10 14 6 67888.33 66826.91 620.05 o
-7 14 6 20638.10 21283.39 283.27 o
-4 14 6 93773.34 89951.36 721.92 o
-1 14 6 133881.23 132365.39 1024.60 o
-15 15 6 10023.50 9022.62 362.88 o
-12 15 6 14347.22 14121.32 274.58 o
-9 15 6 1528.42 1412.42 117.74 o
-6 15 6 70693.28 69270.93 622.78 o
-3 15 6 614.33 622.60 91.33 o
0 15 6 1577.34 1456.68 174.82 o
-14 16 6 5930.05 5834.74 236.97 o
-11 16 6 48964.68 49183.70 554.43 o
-8 16 6 805.82 992.97 119.37 o
-5 16 6 48866.58 48347.31 502.04 o
-2 16 6 262.73 309.56 108.10 o
-16 17 6 16111.23 17213.80 370.16 o
-13 17 6 1016.65 1076.44 135.68 o
-10 17 6 1599.24 1883.39 149.52 o
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