#------------------------------------------------------------------------------
#$Date: 2020-09-25 08:57:49 +0300 (Fri, 25 Sep 2020) $
#$Revision: 256762 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108669.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_2108669
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   14.3541
_cell_length_b                   14.3541
_cell_length_c                   19.7338
_exptl_crystal_F_000             3322.72
_reflns_d_resolution_high        0.6501
_cod_data_source_file            je5031VIsup7.hkl
_cod_data_source_block           VI
_shelx_title                     ' zoya113 in R-3c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            996.99
_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 36581.65 36222.18 236.73 o
0 3 0 86502.66 86807.01 543.49 o
-2 4 0 521208.66 521996.09 3477.58 o
-1 5 0 131208.39 128009.02 685.81 o
-3 6 0 179919.64 178059.83 1250.47 o
0 6 0 750825.69 738404.00 5345.90 o
-2 7 0 2586.03 2624.01 70.94 o
-4 8 0 25431.73 25184.66 376.62 o
-1 8 0 12142.71 12024.17 148.73 o
-3 9 0 58427.49 58984.46 408.94 o
0 9 0 2805.43 2848.08 144.60 o
-5 10 0 525413.81 537605.19 4123.10 o
-2 10 0 112892.64 113684.97 742.32 o
-4 11 0 46127.03 46730.84 386.10 o
-1 11 0 66399.66 68774.59 534.24 o
-6 12 0 269767.97 272051.53 2209.57 o
-3 12 0 27579.08 28373.25 340.92 o
0 12 0 277566.09 275975.97 3054.97 o
-5 13 0 780.42 840.36 102.65 o
-2 13 0 369.11 451.65 116.42 o
-7 14 0 31522.01 32550.16 645.98 o
-4 14 0 38299.67 37922.55 427.99 o
-1 14 0 6447.78 7115.58 301.81 o
-6 15 0 6780.60 6581.75 248.33 o
-3 15 0 12010.38 11977.33 316.24 o
0 15 0 7551.24 7415.72 371.09 o
-8 16 0 6717.81 6839.51 566.32 o
-5 16 0 78411.86 78934.10 880.22 o
-2 16 0 22349.27 22372.47 435.08 o
-7 17 0 22721.61 23363.76 430.06 o
-4 17 0 19261.14 19843.72 539.07 o
-1 17 0 52406.87 52274.72 833.39 o
-9 18 0 3080.22 2468.07 354.12 o
-6 18 0 83868.30 84332.16 1057.00 o
-3 18 0 13835.46 13262.21 366.67 o
0 18 0 29478.12 30593.63 827.82 o
-8 19 0 387.83 215.83 172.85 o
-5 19 0 6104.98 6301.88 275.75 o
-2 19 0 254.22 34.59 187.15 o
-10 20 0 1491.32 1442.00 290.12 o
-7 20 0 16350.95 17260.44 418.09 o
-4 20 0 2922.76 2967.76 228.67 o
-9 21 0 1297.28 2120.89 214.03 o
-6 21 0 3321.76 3965.65 341.89 o
-11 22 0 35911.35 34541.34 1312.67 o
-2 3 1 200849.55 206074.69 1054.18 o
-1 4 1 280939.28 285212.19 1208.95 o
-3 5 1 247224.92 245232.69 1264.86 o
-5 6 1 2515.03 2831.49 67.28 o
-2 6 1 25240.47 26348.67 179.49 o
-4 7 1 94625.34 94601.76 539.05 o
-1 7 1 16274.13 16257.51 165.41 o
-6 8 1 7830.15 7960.44 143.88 o
-3 8 1 258327.58 261530.02 1358.91 o
-8 9 1 155677.16 157508.33 905.43 o
-5 9 1 75042.61 76012.52 504.25 o
-2 9 1 185395.88 190021.42 1059.61 o
-7 10 1 215768.88 216186.67 1238.78 o
-4 10 1 39295.61 41054.76 332.59 o
-1 10 1 15473.50 15954.13 210.34 o
-9 11 1 45521.47 45185.02 381.94 o
-6 11 1 20632.76 20147.95 231.75 o
-3 11 1 47049.50 46677.61 417.82 o
-11 12 1 607.92 676.29 102.60 o
-8 12 1 49071.99 51146.07 431.78 o
-5 12 1 416.17 288.10 85.06 o
-2 12 1 61069.65 62207.86 516.72 o
-10 13 1 48196.85 48582.62 486.35 o
-7 13 1 1560.61 1653.63 102.90 o
-4 13 1 103324.98 105365.59 804.58 o
-1 13 1 2861.78 2740.84 176.12 o
-12 14 1 34795.23 33987.40 474.21 o
-9 14 1 54049.93 53483.79 523.41 o
-6 14 1 10340.70 10276.41 206.26 o
-3 14 1 12263.75 11953.79 287.63 o
-14 15 1 54085.08 52412.13 645.30 o
-11 15 1 18445.79 18772.92 346.03 o
-8 15 1 107924.69 108491.97 1296.79 o
-5 15 1 5091.46 5161.44 220.47 o
-2 15 1 106022.33 104330.84 1021.05 o
-13 16 1 35589.46 35681.04 538.37 o
-10 16 1 5031.10 5707.37 237.01 o
-7 16 1 11875.73 11538.11 305.15 o
-4 16 1 46378.73 46445.41 631.70 o
-1 16 1 123.86 92.96 163.24 o
-15 17 1 1065.58 988.08 180.83 o
-12 17 1 6992.56 6911.84 258.62 o
-9 17 1 10059.79 9692.52 308.31 o
-6 17 1 1932.28 1647.32 185.15 o
-3 17 1 762.04 890.73 183.84 o
-17 18 1 1611.40 1677.32 217.98 o
-14 18 1 33299.57 33808.63 545.45 o
-11 18 1 211.78 372.31 166.88 o
-8 18 1 60854.91 60484.83 811.85 o
-5 18 1 112.52 62.84 165.72 o
-2 18 1 65619.47 64908.58 840.53 o
-16 19 1 7507.79 7723.35 321.81 o
-13 19 1 236.70 166.85 160.77 o
-10 19 1 46744.18 49362.58 717.89 o
-7 19 1 70.98 -51.58 170.86 o
-4 19 1 31209.61 32773.59 565.99 o
-1 19 1 25.82 167.40 197.36 o
-18 20 1 11832.45 11855.29 474.81 o
-15 20 1 14030.03 13661.17 498.50 o
-12 20 1 23700.30 22712.55 602.28 o
-9 20 1 49.15 -107.37 168.72 o
-6 20 1 937.04 593.84 214.44 o
-3 20 1 152.57 622.29 203.85 o
-14 21 1 37226.60 38536.20 802.10 o
-11 21 1 4725.40 5283.82 373.44 o
-8 21 1 46266.16 46580.02 865.41 o
-5 21 1 12.00 419.95 315.12 o
-10 22 1 7562.21 8802.75 472.68 o
0 1 2 48063.70 50310.71 317.61 o
-2 2 2 6.36 15.47 39.96 o
-1 3 2 91085.34 94677.30 433.51 o
-3 4 2 20.06 43.86 37.72 o
0 4 2 13691.03 13534.44 190.51 o
-2 5 2 679.21 648.66 47.95 o
-4 6 2 802.77 851.40 63.69 o
-1 6 2 82014.40 84539.52 485.21 o
-6 7 2 420.62 259.59 50.08 o
-3 7 2 23413.32 24026.84 194.46 o
0 7 2 50542.53 52585.92 520.86 o
-8 8 2 219.87 281.36 88.25 o
-5 8 2 56632.78 58037.42 396.30 o
-2 8 2 3279.59 3668.04 90.98 o
-7 9 2 40210.52 40115.32 302.95 o
-4 9 2 52008.26 53529.20 354.14 o
-1 9 2 67829.59 68370.02 467.53 o
-9 10 2 22355.50 22738.65 252.33 o
-6 10 2 4383.42 4622.42 108.83 o
-3 10 2 5795.75 5759.07 131.37 o
0 10 2 50644.25 49798.67 602.17 o
-11 11 2 32775.97 32215.29 532.36 o
-8 11 2 72784.77 74049.49 553.07 o
-5 11 2 58159.83 58802.32 596.33 o
-2 11 2 9.96 5.66 78.32 o
-10 12 2 11923.16 12402.97 216.35 o
-7 12 2 1095.22 1160.54 91.20 o
-4 12 2 17126.92 17748.06 242.77 o
-1 12 2 2696.10 2730.92 152.13 o
-12 13 2 59.41 95.39 111.48 o
-9 13 2 402.26 499.58 97.73 o
-6 13 2 6303.65 6593.74 158.95 o
-3 13 2 10327.72 10092.73 224.17 o
0 13 2 10790.93 11323.11 406.25 o
-14 14 2 112993.20 112517.40 1515.35 o
-11 14 2 23461.28 23520.48 339.64 o
-8 14 2 10243.31 11076.59 221.48 o
-5 14 2 13040.50 12987.00 272.12 o
-2 14 2 2645.09 2416.36 180.09 o
-13 15 2 3859.71 3713.26 194.53 o
-10 15 2 14.37 -16.77 100.70 o
-7 15 2 31206.90 31105.42 401.48 o
-4 15 2 3273.23 3925.15 252.85 o
-1 15 2 13201.84 12926.01 343.05 o
-15 16 2 2542.16 2539.79 194.21 o
-12 16 2 27913.37 28121.01 456.82 o
-9 16 2 1412.14 1201.34 147.54 o
-6 16 2 383.37 516.79 152.74 o
-3 16 2 12.08 -152.45 152.45 o
0 16 2 1963.69 2271.96 350.40 o
-17 17 2 2746.30 2949.79 539.93 o
-14 17 2 7698.14 7687.91 324.05 o
-11 17 2 785.91 828.22 149.30 o
-8 17 2 4065.10 4356.39 219.73 o
-5 17 2 2006.78 1595.49 191.75 o
-2 17 2 3506.54 3730.60 239.53 o
-16 18 2 20112.18 20327.22 428.42 o
-13 18 2 20347.90 20207.86 510.45 o
-10 18 2 125.75 398.87 158.45 o
-7 18 2 3597.12 3610.16 227.79 o
-4 18 2 1098.94 1363.29 217.98 o
-1 18 2 2942.18 3455.70 269.25 o
-18 19 2 2055.39 1713.73 210.01 o
-15 19 2 4.62 -202.85 202.85 o
-12 19 2 2244.21 2408.25 286.21 o
-9 19 2 13810.77 14924.29 385.75 o
-6 19 2 11183.05 11115.56 348.28 o
-3 19 2 1995.21 2433.05 273.83 o
0 19 2 12095.58 11857.37 937.45 o
-17 20 2 20797.32 19741.25 582.35 o
-14 20 2 19219.98 19991.49 823.32 o
-11 20 2 26037.28 26188.97 880.07 o
-8 20 2 2199.53 2282.77 228.80 o
-5 20 2 38867.32 38855.02 630.12 o
-2 20 2 1524.48 1782.00 245.72 o
-16 21 2 2839.61 3299.19 336.65 o
-13 21 2 9598.76 9621.42 445.54 o
-10 21 2 10380.60 10331.11 528.93 o
-7 21 2 16877.51 16707.96 437.94 o
-12 22 2 1604.34 1450.08 359.53 o
-1 2 3 59455.09 61698.23 285.77 o
-2 4 3 424028.03 425895.22 2108.60 o
-4 5 3 12048.44 13257.32 145.21 o
-1 5 3 46938.25 47251.46 288.11 o
-3 6 3 1507.60 1620.57 56.87 o
-5 7 3 90121.05 89556.30 588.37 o
-2 7 3 131.38 47.42 43.99 o
-7 8 3 36189.52 37595.54 289.78 o
-4 8 3 157738.05 160846.34 937.47 o
-1 8 3 58468.05 57978.64 406.38 o
-6 9 3 70867.73 72001.10 609.99 o
-3 9 3 13080.70 13277.54 154.03 o
-8 10 3 25987.57 26699.79 263.50 o
-5 10 3 27755.74 27281.73 249.20 o
-2 10 3 60560.68 61488.07 453.12 o
-10 11 3 10022.58 10687.19 190.06 o
-7 11 3 18027.88 18268.12 211.14 o
-4 11 3 50345.95 50659.89 437.35 o
-1 11 3 9666.22 9762.67 193.14 o
-9 12 3 18019.17 19293.02 237.72 o
-6 12 3 6503.18 6568.47 152.45 o
-3 12 3 14422.17 14944.71 228.69 o
-11 13 3 9763.03 10267.75 211.74 o
-8 13 3 667.14 790.57 93.65 o
-5 13 3 22780.81 23257.80 282.13 o
-2 13 3 37762.05 35733.53 481.06 o
-13 14 3 1025.95 934.76 153.20 o
-10 14 3 30943.75 30730.82 357.13 o
-7 14 3 38153.27 37505.07 410.96 o
-4 14 3 19347.13 19021.02 350.50 o
-1 14 3 13908.43 14018.28 343.78 o
-12 15 3 25428.16 26171.70 358.50 o
-9 15 3 683.61 707.00 124.50 o
-6 15 3 1420.56 1596.74 169.61 o
-3 15 3 7529.92 6842.63 261.52 o
-14 16 3 9668.45 9585.65 277.15 o
-11 16 3 1519.01 1840.18 219.68 o
-8 16 3 11216.82 11784.49 285.14 o
-5 16 3 70.38 128.24 149.78 o
-2 16 3 18728.62 19043.56 494.97 o
-16 17 3 9835.40 9870.19 312.68 o
-13 17 3 22078.91 22633.83 526.32 o
-10 17 3 11049.00 11053.09 405.89 o
-7 17 3 61282.19 62582.97 792.56 o
-4 17 3 19710.04 19732.29 575.34 o
-1 17 3 25676.93 24257.71 520.94 o
-15 18 3 8185.82 8769.58 371.53 o
-12 18 3 89.63 -26.83 201.25 o
-9 18 3 19987.03 20367.39 419.59 o
-6 18 3 0.84 -70.92 162.51 o
-3 18 3 2059.75 2671.17 227.79 o
-17 19 3 18644.62 20581.55 697.12 o
-14 19 3 1121.87 1258.83 264.90 o
-11 19 3 23890.12 22937.83 591.29 o
-8 19 3 976.06 806.55 188.34 o
-5 19 3 19407.50 20338.09 623.50 o
-2 19 3 1862.37 1313.18 234.03 o
-16 20 3 4770.25 5541.58 424.42 o
-13 20 3 1117.42 362.59 361.62 o
-10 20 3 7955.10 8138.54 399.83 o
-7 20 3 7576.12 7714.32 326.49 o
-4 20 3 8971.00 10385.84 381.10 o
-15 21 3 383.34 270.51 256.08 o
-12 21 3 17097.41 17092.24 626.65 o
-9 21 3 1739.20 1791.74 277.40 o
-6 21 3 11436.34 12130.60 395.92 o
-1 1 4 347088.12 346914.00 2292.95 o
0 2 4 14789.35 15594.16 161.39 o
-2 3 4 240686.22 245530.28 1026.89 o
-4 4 4 48047.62 57234.65 491.34 o
-1 4 4 126778.82 125845.33 636.56 o
-3 5 4 73505.12 72562.13 414.45 o
0 5 4 3372.38 1361.63 90.57 o
-5 6 4 557018.25 563417.81 2946.70 o
-2 6 4 2389.52 2706.35 73.23 o
-7 7 4 107966.70 105490.00 1035.92 o
-4 7 4 119264.86 118643.00 718.94 o
-1 7 4 164375.77 163540.64 884.92 o
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-3 8 4 138576.56 139354.98 801.99 o
0 8 4 21139.34 21621.84 293.74 o
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-10 10 4 5322.03 4657.33 200.69 o
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-1 10 4 4056.17 4226.58 118.76 o
-9 11 4 7873.36 7790.39 151.86 o
-6 11 4 306593.84 309054.97 1808.03 o
-3 11 4 35769.61 36865.91 332.02 o
0 11 4 241048.42 238770.36 2670.58 o
-11 12 4 156330.75 159046.39 1120.20 o
-8 12 4 22997.89 23503.91 324.22 o
-5 12 4 129996.62 129972.51 850.74 o
-2 12 4 1957.15 1932.80 144.29 o
-13 13 4 2310.64 2176.07 230.11 o
-10 13 4 20977.01 20507.30 371.19 o
-7 13 4 1567.95 1564.67 102.62 o
-4 13 4 97015.55 94732.65 788.76 o
-1 13 4 9499.93 9312.14 370.86 o
-12 14 4 7699.25 7778.80 202.79 o
-9 14 4 76638.95 76435.61 809.67 o
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0 14 4 48454.95 48456.53 1036.82 o
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-11 15 4 390.32 413.30 165.05 o
-8 15 4 61646.58 62768.61 777.26 o
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-2 15 4 33896.53 34134.23 538.95 o
-16 16 4 29685.29 29061.44 725.64 o
-13 16 4 5518.38 5337.18 286.81 o
-10 16 4 23556.72 22993.69 496.38 o
-7 16 4 2396.16 2448.56 224.81 o
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-13 19 4 7171.48 7926.63 399.09 o
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-15 20 4 60630.48 61474.53 1043.39 o
-12 20 4 1515.57 1734.15 284.89 o
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-1 9 5 182821.23 182557.58 1099.15 o
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-6 10 5 14208.43 13923.32 217.20 o
-3 10 5 147542.55 145973.34 866.18 o
-8 11 5 8031.60 7203.37 192.05 o
-5 11 5 29018.18 29746.93 304.94 o
-2 11 5 25431.71 24834.16 302.07 o
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-7 12 5 11539.73 11387.90 249.50 o
-4 12 5 52380.32 53109.60 484.76 o
-1 12 5 4087.98 3802.03 187.59 o
-12 13 5 21338.37 21890.48 321.05 o
-9 13 5 203301.12 201505.33 1674.72 o
-6 13 5 6956.99 7467.31 176.50 o
-3 13 5 167348.34 164459.31 1398.86 o
-11 14 5 32115.24 32301.20 526.32 o
-8 14 5 5660.40 5264.56 224.35 o
-5 14 5 30728.68 30855.04 383.82 o
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-10 15 5 10310.93 10208.27 299.71 o
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-9 16 5 52203.47 50857.34 706.10 o
-6 16 5 5295.06 5472.01 233.55 o
-3 16 5 51889.31 50344.54 691.60 o
-14 17 5 0.33 -100.30 231.51 o
-11 17 5 297.21 576.63 203.09 o
-8 17 5 383.72 393.39 200.41 o
-5 17 5 3396.34 4051.39 236.74 o
-2 17 5 2348.41 2266.52 223.18 o
-16 18 5 1894.01 2209.88 259.90 o
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