#------------------------------------------------------------------------------
#$Date: 2024-01-31 05:22:08 +0200 (Wed, 31 Jan 2024) $
#$Revision: 289230 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312387.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_2312387
_cell_angle_alpha                90.000
_cell_angle_beta                 99.509
_cell_angle_gamma                90.000
_cell_length_a                   12.3055
_cell_length_b                   12.1464
_cell_length_c                   14.9763
_exptl_crystal_F_000             1632.00
_reflns_d_resolution_high        0.8048
_cod_data_source_file            yz2039Isup4.hkl
_cod_data_source_block           I
_shelx_title                     ' P21onc_a.res in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            576.36
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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 0 0 166804.45 156827.91 2197.80 o
2 0 0 67917.33 69449.25 919.96 o
3 0 0 81071.24 82433.90 1097.73 o
4 0 0 212391.00 205614.23 2700.32 o
5 0 0 17204.28 17920.28 316.55 o
6 0 0 148666.95 146829.77 1953.16 o
7 0 0 106098.16 103384.54 1394.37 o
8 0 0 9313.70 9359.42 142.29 o
9 0 0 562.54 572.45 55.19 o
10 0 0 51237.99 50657.58 725.89 o
11 0 0 33164.17 32990.23 503.24 o
12 0 0 23331.58 22676.29 374.42 o
13 0 0 58343.84 57538.45 957.65 o
14 0 0 20516.08 20957.11 592.98 o
15 0 0 2293.61 2091.90 257.66 o
1 1 0 1308.97 1306.35 30.61 o
2 1 0 3831.67 4151.84 43.59 o
3 1 0 20866.65 21899.62 179.62 o
4 1 0 423.09 616.98 23.38 o
5 1 0 612.96 599.99 26.56 o
6 1 0 22736.67 24079.25 229.52 o
7 1 0 51430.54 50831.92 451.21 o
8 1 0 689.46 981.34 40.26 o
9 1 0 3489.18 3684.75 74.23 o
10 1 0 2013.73 2159.54 67.29 o
11 1 0 9620.57 9294.69 139.12 o
12 1 0 898.23 998.49 62.79 o
13 1 0 26682.81 26646.88 327.05 o
14 1 0 7641.83 7823.27 157.10 o
15 1 0 167.56 310.00 124.24 o
0 2 0 4740.48 5712.28 81.20 o
1 2 0 86.56 280.66 15.88 o
2 2 0 3005.74 3899.61 72.80 o
3 2 0 21520.28 22720.78 188.22 o
4 2 0 2014.30 2231.93 56.52 o
5 2 0 9.81 389.42 33.33 o
6 2 0 70186.00 70138.05 579.73 o
7 2 0 26324.30 26411.87 255.32 o
8 2 0 426.62 497.37 36.94 o
9 2 0 3503.42 3550.99 83.15 o
10 2 0 2222.59 2502.38 78.40 o
11 2 0 6660.57 6813.62 125.74 o
12 2 0 913.67 1015.71 81.42 o
13 2 0 0.58 53.39 43.66 o
14 2 0 773.20 827.95 62.52 o
1 3 0 3838.89 4206.50 42.37 o
2 3 0 1119.02 1288.23 34.44 o
3 3 0 16483.37 17351.03 159.30 o
4 3 0 68924.27 69063.59 566.00 o
5 3 0 16.13 156.52 20.93 o
6 3 0 6863.20 7022.36 92.14 o
7 3 0 1928.64 1978.58 51.66 o
8 3 0 11871.95 11558.75 188.96 o
9 3 0 3.67 69.31 34.78 o
10 3 0 9932.23 9740.94 150.16 o
11 3 0 1559.46 1546.21 78.47 o
12 3 0 14.58 80.92 45.48 o
13 3 0 94.54 197.82 62.86 o
14 3 0 6239.83 6178.56 146.54 o
0 4 0 89457.63 89657.41 979.94 o
1 4 0 71914.45 72455.36 505.21 o
2 4 0 27049.85 28161.33 227.19 o
3 4 0 332191.88 320255.97 2457.92 o
4 4 0 124727.26 122877.48 951.21 o
5 4 0 864.17 1290.73 42.05 o
6 4 0 70626.38 70556.77 640.30 o
7 4 0 135592.92 133434.66 1403.79 o
8 4 0 22489.11 22478.49 247.64 o
9 4 0 60461.03 59328.59 608.52 o
10 4 0 97032.27 95284.04 941.61 o
11 4 0 26906.31 26707.54 336.69 o
12 4 0 72.59 219.58 53.07 o
13 4 0 16851.47 16355.57 238.80 o
14 4 0 17212.19 17190.41 249.42 o
1 5 0 2192.93 2358.10 39.43 o
2 5 0 1698.28 1874.19 39.15 o
3 5 0 10663.91 11591.37 119.16 o
4 5 0 32.28 108.63 23.11 o
5 5 0 1545.95 1514.97 43.85 o
6 5 0 7961.14 7881.09 121.96 o
7 5 0 1897.66 2148.38 77.03 o
8 5 0 3.51 114.05 43.00 o
9 5 0 23905.35 23293.39 300.12 o
10 5 0 59734.90 58366.00 647.94 o
11 5 0 8176.83 7911.06 182.54 o
12 5 0 5939.42 5745.53 145.26 o
13 5 0 19075.21 18345.73 280.06 o
14 5 0 19017.30 18755.49 286.36 o
0 6 0 7116.91 7671.50 115.58 o
1 6 0 5180.42 5451.51 65.69 o
2 6 0 5163.83 5495.23 71.32 o
3 6 0 33269.80 33066.59 275.46 o
4 6 0 22194.07 22556.87 211.82 o
5 6 0 655.84 818.31 38.43 o
6 6 0 4620.63 4774.97 87.34 o
7 6 0 15374.93 15447.99 206.06 o
8 6 0 505.36 498.92 62.56 o
9 6 0 4233.43 4347.01 117.46 o
10 6 0 13444.99 13221.74 209.76 o
11 6 0 9671.89 9196.84 215.33 o
12 6 0 1394.00 1396.13 110.54 o
13 6 0 638.69 593.95 72.63 o
1 7 0 2046.15 2025.60 45.49 o
2 7 0 14212.16 14128.31 131.90 o
3 7 0 12094.61 12061.23 128.33 o
4 7 0 202.99 296.68 34.90 o
5 7 0 4463.38 4603.14 119.29 o
6 7 0 1201.70 1280.64 61.82 o
7 7 0 4620.70 4731.97 114.17 o
8 7 0 1647.45 1546.80 80.64 o
9 7 0 5444.98 5779.01 140.22 o
10 7 0 6328.05 6590.69 151.08 o
11 7 0 6452.87 6256.29 182.98 o
12 7 0 16.21 93.12 63.24 o
13 7 0 5619.90 5650.13 160.66 o
0 8 0 89477.94 88925.85 928.77 o
1 8 0 30683.94 30815.09 246.14 o
2 8 0 7801.18 7894.43 98.58 o
3 8 0 92343.18 91827.44 772.19 o
4 8 0 44935.39 44794.98 431.68 o
5 8 0 3884.74 4028.06 110.57 o
6 8 0 76372.72 75814.30 992.16 o
7 8 0 104730.53 103997.53 1036.64 o
8 8 0 17888.00 18061.99 272.42 o
9 8 0 22837.84 23112.00 319.78 o
10 8 0 40922.46 41301.05 500.29 o
11 8 0 10139.92 10125.74 195.92 o
12 8 0 435.59 483.10 78.21 o
1 9 0 411.09 551.23 42.57 o
2 9 0 1415.74 1524.53 62.22 o
3 9 0 10785.25 10478.02 151.57 o
4 9 0 10122.67 9841.06 161.43 o
5 9 0 1307.34 1319.56 77.59 o
6 9 0 9659.82 9552.03 173.19 o
7 9 0 6950.22 6943.22 160.99 o
8 9 0 2857.87 2926.78 113.79 o
9 9 0 1536.81 1646.82 95.53 o
10 9 0 12741.83 12687.54 226.87 o
11 9 0 2384.85 2285.12 109.54 o
12 9 0 1970.71 1862.16 169.53 o
0 10 0 44703.09 43497.70 601.90 o
1 10 0 49616.42 48360.72 489.62 o
2 10 0 5.06 62.82 46.80 o
3 10 0 41216.23 40816.75 432.89 o
4 10 0 18846.55 18133.35 257.93 o
5 10 0 384.40 327.08 65.51 o
6 10 0 674.65 1010.88 99.90 o
7 10 0 11026.25 11258.64 212.30 o
8 10 0 8562.92 8548.54 282.34 o
9 10 0 1797.56 2008.63 131.95 o
10 10 0 4730.06 4652.65 149.64 o
11 10 0 1552.63 1444.84 100.68 o
1 11 0 9657.10 9293.39 156.37 o
2 11 0 1680.83 1785.29 98.62 o
3 11 0 319.95 384.70 78.33 o
4 11 0 142.93 157.54 70.86 o
5 11 0 15339.69 14351.01 253.36 o
6 11 0 666.32 845.56 81.02 o
7 11 0 3099.11 3029.54 126.40 o
8 11 0 988.05 1106.02 94.32 o
9 11 0 1180.99 1084.68 96.02 o
10 11 0 48.64 75.42 79.18 o
0 12 0 99019.34 96074.47 1233.04 o
1 12 0 21038.05 20836.15 254.27 o
2 12 0 10031.81 9729.93 204.39 o
3 12 0 29998.73 30039.86 443.00 o
4 12 0 31661.73 31476.66 460.65 o
5 12 0 6216.91 6450.52 189.90 o
6 12 0 12888.97 12422.53 289.62 o
7 12 0 9984.24 10377.52 300.31 o
8 12 0 45.37 57.60 103.19 o
9 12 0 955.51 1199.08 185.95 o
1 13 0 1442.04 1353.53 93.58 o
2 13 0 5551.33 5539.22 183.29 o
3 13 0 7469.21 7145.48 202.14 o
4 13 0 2320.54 2496.43 136.57 o
5 13 0 1511.63 1524.90 117.90 o
6 13 0 4299.66 3887.31 175.87 o
7 13 0 15165.74 15012.64 330.47 o
0 14 0 29998.34 30747.10 808.66 o
1 14 0 2428.89 2271.58 141.91 o
2 14 0 4904.49 5248.89 173.93 o
3 14 0 10507.09 10231.07 250.53 o
4 14 0 28782.22 29007.50 455.61 o
5 14 0 1116.38 1018.39 115.69 o
1 15 0 1047.96 1064.20 142.32 o
-15 1 1 11.68 57.39 53.01 o
-14 1 1 4521.22 4492.58 116.64 o
-13 1 1 5403.97 5290.12 112.43 o
-12 1 1 25.45 47.66 37.31 o
-11 1 1 3010.27 3032.60 83.65 o
-10 1 1 4809.54 4951.30 105.89 o
-9 1 1 1902.66 2033.24 60.86 o
-8 1 1 18740.69 18824.42 215.39 o
-7 1 1 15224.76 14967.43 177.18 o
-6 1 1 9962.50 10290.19 131.17 o
-5 1 1 20962.16 21665.71 308.21 o
-4 1 1 218731.14 214923.38 1876.80 o
-3 1 1 67441.27 69020.44 581.12 o
-2 1 1 1731.58 1899.86 22.64 o
-1 1 1 118545.16 117426.99 884.12 o
0 1 1 169081.78 162251.98 1515.21 o
1 1 1 42514.73 44331.36 374.33 o
2 1 1 12964.76 13818.32 102.41 o
3 1 1 79729.25 80208.92 553.78 o
4 1 1 48382.87 49416.26 379.51 o
5 1 1 945.37 1229.27 50.21 o
6 1 1 44534.59 44833.20 368.60 o
7 1 1 22248.37 22232.78 201.37 o
8 1 1 731.56 849.31 43.82 o
9 1 1 44794.12 44248.41 457.96 o
10 1 1 58382.62 57165.59 579.66 o
11 1 1 6152.40 6300.32 116.26 o
12 1 1 18273.21 18072.73 231.61 o
13 1 1 54086.81 53789.54 598.32 o
14 1 1 12723.21 12829.08 215.83 o
-15 2 1 6137.72 6236.22 470.67 o
-14 2 1 28828.22 28354.84 346.11 o
-13 2 1 26288.64 25717.12 332.81 o
-12 2 1 2414.57 2474.76 108.06 o
-11 2 1 63869.40 61459.58 713.49 o
-10 2 1 44409.56 44898.13 495.68 o
-9 2 1 2721.46 2919.38 73.60 o
-8 2 1 32674.00 32983.92 355.82 o
-7 2 1 130993.92 128329.05 1087.12 o
-6 2 1 33450.40 33618.59 290.93 o
-5 2 1 14799.30 15047.52 141.08 o
-4 2 1 81318.61 82281.22 635.54 o
-3 2 1 106660.87 105530.48 773.63 o
-2 2 1 11964.16 12717.93 119.51 o
-1 2 1 35926.04 37231.17 290.56 o
0 2 1 40475.41 42120.90 328.65 o
1 2 1 4621.32 5352.11 57.61 o
2 2 1 808.18 1288.00 34.65 o
3 2 1 915.22 1758.03 58.60 o
4 2 1 1913.86 2057.86 42.42 o
5 2 1 753.91 1053.58 39.16 o
6 2 1 6104.85 6707.41 137.88 o
7 2 1 137.82 226.71 27.95 o
8 2 1 28.36 188.43 32.08 o
9 2 1 96.16 180.75 35.93 o
10 2 1 25.51 392.61 110.95 o
11 2 1 1005.53 1002.70 57.62 o
12 2 1 823.17 957.39 75.74 o
13 2 1 15275.76 15114.89 221.86 o
14 2 1 1464.24 1555.02 79.11 o
-14 3 1 3462.13 3324.77 131.15 o
-13 3 1 2281.15 2252.31 83.79 o
-12 3 1 23.41 124.47 51.05 o
-11 3 1 30448.50 29869.13 387.38 o
-10 3 1 43394.29 42776.80 523.41 o
-9 3 1 947.96 1115.03 65.76 o
-8 3 1 10664.10 10811.04 134.85 o
-7 3 1 57047.64 56189.05 498.85 o
-6 3 1 46202.35 45327.00 405.73 o
-5 3 1 8315.15 8551.26 94.72 o
-4 3 1 101445.19 100265.73 850.55 o
-3 3 1 36027.91 36249.72 320.34 o
-2 3 1 1229.35 1475.81 34.12 o
-1 3 1 62938.45 63937.00 459.05 o
0 3 1 138047.36 138283.16 1052.75 o
1 3 1 1401.79 1531.39 34.51 o
2 3 1 190957.62 190210.95 1338.88 o
3 3 1 190072.61 186269.38 1420.52 o
4 3 1 89184.65 89156.27 729.84 o
5 3 1 2293.70 2445.21 49.28 o
6 3 1 204340.20 200129.83 1418.65 o
7 3 1 117673.58 115154.29 868.01 o
8 3 1 869.56 1050.47 59.15 o
9 3 1 31629.21 31252.65 336.41 o
10 3 1 54949.80 54501.38 564.30 o
11 3 1 25655.48 24440.29 310.48 o
12 3 1 5928.70 5921.80 131.26 o
13 3 1 25832.44 25263.97 465.30 o
14 3 1 7740.30 7818.26 157.19 o
-14 4 1 1402.78 1502.67 78.85 o
-13 4 1 13639.97 13143.11 202.31 o
-12 4 1 4294.70 4130.47 151.85 o
-11 4 1 7636.59 7646.85 165.42 o
-10 4 1 2582.75 2683.50 93.36 o
-9 4 1 1932.36 1969.57 75.53 o
-8 4 1 10250.88 10343.83 133.34 o
-7 4 1 377.39 495.68 33.77 o
-6 4 1 55.61 94.05 23.24 o
-5 4 1 13372.79 13817.71 196.12 o
-4 4 1 1.13 133.20 32.59 o
-3 4 1 3833.24 4055.01 58.83 o
-2 4 1 8296.23 8542.37 82.15 o
-1 4 1 15356.12 15678.19 133.05 o
0 4 1 40709.55 42427.51 340.90 o
1 4 1 41.08 304.69 23.03 o
2 4 1 133.54 258.51 25.65 o
3 4 1 8823.33 9465.68 100.44 o
4 4 1 43279.81 42665.76 354.59 o
5 4 1 5124.99 5124.81 76.75 o
6 4 1 313.43 387.05 28.55 o
7 4 1 2605.21 2811.00 77.11 o
8 4 1 5708.36 5587.55 104.01 o
9 4 1 24592.10 23695.61 267.11 o
10 4 1 963.51 1124.08 70.04 o
11 4 1 219.89 164.99 51.89 o
12 4 1 189.02 180.46 52.73 o
13 4 1 1122.37 1256.92 75.81 o
14 4 1 2.05 6.07 53.70 o
-14 5 1 2687.12 2788.81 105.35 o
-13 5 1 4184.56 4212.84 126.85 o
-12 5 1 885.74 926.20 71.39 o
-11 5 1 587.65 783.01 63.21 o
-10 5 1 5967.28 5861.76 144.60 o
-9 5 1 6261.97 5948.07 140.69 o
-8 5 1 4999.25 5086.36 109.23 o
-7 5 1 35135.15 35125.38 443.40 o
-6 5 1 2605.35 2836.29 70.61 o
-5 5 1 2652.15 2882.66 77.98 o
-4 5 1 16027.58 17312.59 162.41 o
-3 5 1 58363.45 60625.16 482.71 o
-2 5 1 4151.03 4561.27 57.97 o
-1 5 1 38112.41 38303.50 304.18 o
0 5 1 19507.76 20005.87 172.15 o
1 5 1 22678.94 23939.55 200.01 o
2 5 1 738.68 928.90 31.79 o
3 5 1 63162.42 63062.86 488.32 o
4 5 1 16549.67 16758.17 180.77 o
5 5 1 22661.72 23098.06 224.21 o
6 5 1 17459.09 17899.60 184.82 o
7 5 1 33327.56 33471.63 342.46 o
8 5 1 3747.96 3896.82 106.12 o
9 5 1 22463.80 22068.96 291.58 o
10 5 1 9348.17 9600.42 173.10 o
11 5 1 142.67 184.93 58.33 o
12 5 1 1009.86 1080.28 100.12 o
13 5 1 8538.68 8307.47 179.04 o
14 5 1 11891.81 11670.40 403.26 o
-13 6 1 29624.69 29215.24 428.68 o
-12 6 1 291.84 393.91 65.24 o
-11 6 1 14771.78 14489.47 223.86 o
-10 6 1 80066.11 77465.93 839.49 o
-9 6 1 5900.61 5836.53 131.31 o
-8 6 1 40663.54 39859.74 438.49 o
-7 6 1 9999.18 10620.30 158.94 o
-6 6 1 787.08 920.49 52.64 o
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-1 6 1 40114.20 41191.07 330.55 o
0 6 1 25022.33 24940.83 213.00 o
1 6 1 20573.71 20796.11 197.57 o
2 6 1 26835.34 26892.33 230.03 o
3 6 1 46859.86 47185.32 410.17 o
4 6 1 109.53 210.64 28.53 o
5 6 1 1294.19 1574.24 55.82 o
6 6 1 3825.84 4017.50 80.32 o
7 6 1 95.82 228.69 50.32 o
8 6 1 77.59 113.58 50.09 o
9 6 1 197.90 285.03 56.67 o
10 6 1 25502.79 25380.04 332.35 o
11 6 1 2622.97 2577.83 108.73 o
12 6 1 3064.28 2957.06 115.87 o
13 6 1 1704.35 1655.60 94.27 o
-13 7 1 6641.26 6370.85 164.79 o
-12 7 1 4661.91 4411.16 138.71 o
-11 7 1 13279.59 13004.22 215.90 o
-10 7 1 19834.29 19596.30 276.87 o
-9 7 1 8083.87 8447.71 164.65 o
-8 7 1 31900.54 31406.95 389.27 o
-7 7 1 90624.02 89652.18 895.02 o
-6 7 1 12059.53 12127.24 166.08 o
-5 7 1 2482.06 2788.30 99.74 o
-4 7 1 36716.52 37002.53 309.99 o
-3 7 1 79377.89 78255.62 607.75 o
-2 7 1 3104.90 3285.32 61.65 o
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0 7 1 61575.30 61191.81 479.27 o
1 7 1 10634.41 11093.77 113.87 o
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7 7 1 90494.47 90628.90 907.08 o
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10 7 1 60415.27 60471.19 681.92 o
11 7 1 1591.10 1533.24 93.90 o
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0 8 1 238.88 358.50 32.51 o
1 8 1 18283.43 17980.44 167.20 o
2 8 1 220.65 315.50 35.22 o
3 8 1 117.41 194.59 35.73 o
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5 8 1 1772.41 1854.62 73.22 o
6 8 1 1587.82 1472.77 76.56 o
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8 8 1 707.11 626.68 68.85 o
9 8 1 2188.46 2358.49 100.86 o
10 8 1 9.78 84.98 61.19 o
11 8 1 3970.99 4076.92 142.19 o
12 8 1 7451.36 7413.86 183.91 o
-12 9 1 2006.30 1969.15 110.60 o
-11 9 1 2281.56 2409.13 108.43 o
-10 9 1 15850.08 15889.25 257.16 o
-9 9 1 4766.44 4791.47 143.65 o
-8 9 1 2503.97 2552.77 105.21 o
-7 9 1 195.44 306.42 60.16 o
-6 9 1 15190.92 15255.82 225.12 o
-5 9 1 603.79 613.88 62.88 o
-4 9 1 4124.14 4157.43 120.26 o
-3 9 1 556.57 588.34 46.80 o
-2 9 1 1431.90 1480.26 60.18 o
-1 9 1 890.72 916.19 45.41 o
0 9 1 953.17 968.29 42.98 o
1 9 1 746.48 875.49 58.67 o
2 9 1 16148.72 16228.86 198.46 o
3 9 1 11284.13 11397.74 160.22 o
4 9 1 12942.10 12832.87 174.58 o
5 9 1 409.00 561.88 63.23 o
6 9 1 27144.33 27106.02 338.08 o
7 9 1 10447.47 10518.56 199.24 o
8 9 1 367.16 401.72 71.10 o
9 9 1 326.69 394.08 73.74 o
10 9 1 3035.25 2942.11 116.58 o
11 9 1 4047.26 4039.97 176.73 o
-11 10 1 27750.42 28848.67 392.95 o
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-8 10 1 6973.35 7127.72 173.26 o
-7 10 1 45974.85 46183.34 522.21 o
-6 10 1 5103.57 5305.89 153.04 o
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