#------------------------------------------------------------------------------
#$Date: 2020-05-16 08:17:26 +0300 (Sat, 16 May 2020) $
#$Revision: 252090 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108602.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_2108602
_cell_angle_alpha                90.000
_cell_angle_beta                 106.337
_cell_angle_gamma                90.000
_cell_length_a                   7.2923
_cell_length_b                   23.4395
_cell_length_c                   12.7500
_exptl_crystal_F_000             1104.00
_reflns_d_resolution_high        0.8059
_cod_data_source_file            xk5069complex1sup2.hkl
_cod_data_source_block           complex1
_shelx_title                     's17prr23 in P21/c #14'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            387.26
_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 58661.50 58924.68 1163.03 o
2 0 0 8864.17 9910.49 270.08 o
3 0 0 4123.68 4339.61 185.41 o
4 0 0 1818.36 2261.68 206.13 o
5 0 0 14104.00 14361.59 930.64 o
6 0 0 34050.39 34830.52 746.94 o
7 0 0 7329.63 7757.44 312.72 o
8 0 0 8356.55 8152.96 267.26 o
1 1 0 47897.09 44661.82 640.99 o
2 1 0 852.25 773.28 42.17 o
3 1 0 18750.09 18007.35 336.11 o
4 1 0 64483.91 65720.16 916.30 o
5 1 0 32276.98 31470.93 650.17 o
6 1 0 1262.91 1401.20 68.74 o
7 1 0 12.23 38.76 20.57 o
8 1 0 378.75 445.84 40.05 o
0 2 0 111336.01 93953.33 2505.03 o
1 2 0 54205.18 52905.79 745.86 o
2 2 0 34901.25 35181.35 853.65 o
3 2 0 3464.16 3531.48 130.45 o
4 2 0 1953.82 2257.07 98.94 o
5 2 0 11105.26 11533.81 502.16 o
6 2 0 12630.81 12821.68 273.16 o
7 2 0 8871.90 8823.06 174.97 o
8 2 0 13740.80 13346.99 276.48 o
1 3 0 2266.60 2219.36 76.59 o
2 3 0 9856.11 9790.92 239.91 o
3 3 0 35414.86 34208.70 559.80 o
4 3 0 29979.91 29123.53 482.70 o
5 3 0 16989.62 16534.00 781.02 o
6 3 0 2969.61 3067.82 107.46 o
7 3 0 2104.02 2074.14 71.00 o
8 3 0 17.37 90.01 17.24 o
0 4 0 84260.51 81210.45 2245.33 o
1 4 0 49489.86 50200.95 829.00 o
2 4 0 11300.27 10988.77 214.34 o
3 4 0 5919.54 6080.36 156.34 o
4 4 0 42.99 59.16 22.43 o
5 4 0 9334.44 7692.24 330.55 o
6 4 0 11687.93 11712.92 213.45 o
7 4 0 10045.06 10029.58 250.41 o
8 4 0 9340.89 9257.15 167.24 o
1 5 0 30863.46 30882.20 888.59 o
2 5 0 11895.00 11259.21 238.78 o
3 5 0 28481.30 28243.62 480.02 o
4 5 0 27533.81 26310.19 615.66 o
5 5 0 17469.04 15581.70 501.29 o
6 5 0 3893.14 3821.22 108.08 o
7 5 0 1151.53 1164.34 57.61 o
8 5 0 160.22 189.21 19.70 o
0 6 0 69646.92 72238.32 2074.07 o
1 6 0 25902.90 26646.74 436.14 o
2 6 0 15614.82 15317.20 282.13 o
3 6 0 13303.58 13216.11 264.32 o
4 6 0 520.23 679.42 80.85 o
5 6 0 10278.87 9265.91 370.31 o
6 6 0 11568.84 11682.53 265.56 o
7 6 0 7562.26 7543.42 147.77 o
8 6 0 6996.76 6405.59 358.79 o
1 7 0 27282.61 27727.74 383.27 o
2 7 0 23394.39 22289.19 481.67 o
3 7 0 25156.78 25198.90 559.55 o
4 7 0 28055.29 27025.60 648.14 o
5 7 0 12339.65 12302.40 296.68 o
6 7 0 2490.70 2538.55 101.63 o
7 7 0 272.57 281.94 25.66 o
8 7 0 97.25 133.11 18.01 o
0 8 0 49430.78 51881.34 1609.58 o
1 8 0 16381.10 16020.88 280.99 o
2 8 0 7317.87 7532.74 238.51 o
3 8 0 3531.96 3256.75 141.63 o
4 8 0 20.40 66.29 29.19 o
5 8 0 5404.50 5574.30 156.85 o
6 8 0 7732.72 8098.66 207.00 o
7 8 0 4162.50 4359.26 113.26 o
8 8 0 5529.67 4968.96 114.75 o
1 9 0 10819.76 10772.27 239.75 o
2 9 0 13082.74 12975.48 299.12 o
3 9 0 15262.75 15375.87 365.02 o
4 9 0 27331.05 27170.40 519.81 o
5 9 0 10670.09 10769.14 247.32 o
6 9 0 1716.16 1738.87 72.47 o
7 9 0 12.67 21.13 16.48 o
8 9 0 450.34 461.06 28.43 o
0 10 0 41327.30 41604.67 2375.17 o
1 10 0 20869.82 20618.32 637.91 o
2 10 0 4016.82 4010.45 138.26 o
3 10 0 865.91 887.66 78.29 o
4 10 0 206.04 241.50 43.01 o
5 10 0 2232.52 2184.12 92.53 o
6 10 0 2562.17 2602.37 89.38 o
7 10 0 5791.41 5655.83 192.24 o
8 10 0 5343.12 4889.57 184.14 o
1 11 0 592.80 483.14 59.67 o
2 11 0 8124.94 8022.15 260.13 o
3 11 0 19603.64 19163.42 443.39 o
4 11 0 21180.45 21164.18 532.97 o
5 11 0 5023.86 5218.97 155.09 o
6 11 0 730.82 706.55 45.29 o
7 11 0 450.72 475.45 37.16 o
8 11 0 422.96 369.42 81.00 o
0 12 0 19255.19 19544.12 825.59 o
1 12 0 12743.30 13193.23 359.85 o
2 12 0 929.57 805.60 87.16 o
3 12 0 2161.56 2134.28 137.09 o
4 12 0 164.34 150.68 24.66 o
5 12 0 3578.57 3468.70 104.60 o
6 12 0 2539.48 2496.01 85.23 o
7 12 0 2593.44 2440.11 89.90 o
1 13 0 7519.57 8115.51 541.72 o
2 13 0 1791.04 1939.33 137.46 o
3 13 0 2238.05 2212.12 244.34 o
4 13 0 10347.81 9811.88 202.89 o
5 13 0 7280.55 7439.87 195.43 o
6 13 0 120.37 103.06 26.33 o
7 13 0 55.78 58.47 17.59 o
0 14 0 14805.57 16390.14 772.62 o
1 14 0 3622.33 4313.18 258.30 o
2 14 0 404.70 355.84 62.52 o
3 14 0 1733.92 1611.71 139.56 o
4 14 0 2.03 11.18 16.59 o
5 14 0 1705.69 1766.39 82.06 o
6 14 0 1586.33 1509.66 71.41 o
7 14 0 1294.79 1307.45 53.84 o
1 15 0 5037.16 5553.89 306.18 o
2 15 0 1198.06 1200.88 150.05 o
3 15 0 2952.14 3400.61 189.84 o
4 15 0 3183.45 3221.94 102.92 o
5 15 0 749.47 720.78 55.32 o
6 15 0 488.07 455.19 37.58 o
7 15 0 232.07 248.79 32.28 o
0 16 0 4550.07 5202.13 413.96 o
1 16 0 1242.36 1400.42 152.07 o
2 16 0 3005.62 3125.42 248.61 o
3 16 0 2644.85 2523.79 118.63 o
4 16 0 259.93 331.15 32.20 o
5 16 0 3128.15 3219.66 110.12 o
6 16 0 2040.12 2026.03 95.99 o
7 16 0 371.99 348.30 38.05 o
1 17 0 2419.19 2492.95 212.02 o
2 17 0 2295.73 2402.39 99.34 o
3 17 0 810.33 769.28 63.35 o
4 17 0 1515.94 1553.57 68.68 o
5 17 0 411.82 484.96 51.32 o
6 17 0 49.42 35.79 18.77 o
7 17 0 165.16 170.38 19.30 o
0 18 0 2219.69 2257.49 111.13 o
1 18 0 798.92 801.31 41.64 o
2 18 0 292.48 268.02 31.56 o
3 18 0 252.43 253.33 44.89 o
4 18 0 0.22 4.43 16.12 o
5 18 0 1284.77 1386.16 81.41 o
6 18 0 591.92 575.01 45.04 o
1 19 0 2013.16 2018.49 73.60 o
2 19 0 39.57 66.92 22.90 o
3 19 0 263.72 269.92 35.18 o
4 19 0 178.56 218.10 26.11 o
5 19 0 573.28 631.61 51.64 o
6 19 0 0.37 7.21 14.50 o
0 20 0 392.20 354.41 39.25 o
1 20 0 104.23 53.49 15.55 o
2 20 0 122.57 33.63 22.91 o
3 20 0 556.35 596.63 48.76 o
4 20 0 12.08 11.67 12.43 o
5 20 0 100.51 116.37 19.17 o
6 20 0 28.58 31.48 9.25 o
1 21 0 187.79 227.55 26.67 o
2 21 0 629.84 641.87 38.65 o
3 21 0 25.38 28.19 14.45 o
4 21 0 11.12 35.74 16.18 o
5 21 0 0.11 -5.31 11.02 o
0 22 0 243.42 282.64 36.84 o
1 22 0 198.45 208.73 26.10 o
2 22 0 629.72 569.14 49.48 o
3 22 0 3.26 -8.72 13.73 o
4 22 0 42.66 41.98 15.34 o
5 22 0 14.30 14.70 12.24 o
1 23 0 155.01 137.18 21.48 o
2 23 0 266.46 294.89 37.33 o
3 23 0 337.12 374.88 27.79 o
4 23 0 5.09 9.56 14.08 o
5 23 0 10.13 98.20 76.04 o
0 24 0 122.48 131.28 25.69 o
1 24 0 861.90 840.39 50.04 o
2 24 0 922.82 905.54 58.22 o
3 24 0 0.91 5.83 10.74 o
4 24 0 157.28 165.30 24.66 o
1 25 0 39.70 31.56 15.08 o
2 25 0 287.08 242.96 29.44 o
3 25 0 1026.36 1065.17 46.25 o
4 25 0 75.88 74.69 23.95 o
0 26 0 1178.09 1303.96 110.53 o
1 26 0 1873.76 1808.94 77.22 o
2 26 0 938.49 927.09 44.27 o
3 26 0 11.81 28.88 12.29 o
1 27 0 5.44 9.43 28.74 o
2 27 0 455.73 417.99 31.53 o
3 27 0 1701.84 1614.03 92.40 o
0 28 0 921.22 846.59 73.08 o
1 28 0 1612.09 1465.45 80.04 o
2 28 0 2269.21 2255.79 79.65 o
-8 1 1 280.14 244.85 20.64 o
-7 1 1 95.99 111.14 20.53 o
-6 1 1 1870.85 1945.59 83.51 o
-5 1 1 462.28 475.62 62.94 o
-4 1 1 3993.54 4430.24 144.24 o
-3 1 1 8.50 49.32 15.34 o
-2 1 1 14888.00 15137.97 172.24 o
-1 1 1 2.78 11.57 5.18 o
0 1 1 2034.26 2019.11 39.81 o
1 1 1 1751.98 1737.05 42.86 o
2 1 1 2132.49 2099.08 54.79 o
3 1 1 2468.63 2779.16 109.03 o
4 1 1 2380.10 2459.28 119.84 o
5 1 1 1196.74 1254.65 154.83 o
6 1 1 184.04 173.91 26.06 o
7 1 1 39.46 47.11 16.62 o
8 1 1 16.00 13.71 13.26 o
-8 2 1 82.98 98.11 15.53 o
-7 2 1 3.80 23.58 13.59 o
-6 2 1 216.55 220.00 27.39 o
-5 2 1 1479.24 1647.97 143.43 o
-4 2 1 27.95 10.94 20.12 o
-3 2 1 14.41 47.79 13.18 o
-2 2 1 1319.13 1303.94 45.54 o
-1 2 1 3293.74 3313.35 71.42 o
0 2 1 650.80 686.20 22.90 o
1 2 1 16.87 34.67 8.90 o
2 2 1 1179.19 1136.92 69.05 o
3 2 1 32.68 85.11 19.49 o
4 2 1 1685.40 1871.57 122.04 o
5 2 1 1562.50 1604.52 120.28 o
6 2 1 3.37 28.99 18.75 o
7 2 1 427.04 449.32 35.47 o
8 2 1 70.94 79.52 14.09 o
-8 3 1 1052.58 956.79 41.23 o
-7 3 1 613.69 620.01 36.13 o
-6 3 1 49.06 54.60 53.13 o
-5 3 1 548.12 582.48 86.09 o
-4 3 1 2080.96 2057.48 96.80 o
-3 3 1 123.78 101.63 16.71 o
-2 3 1 1668.54 1665.47 69.09 o
-1 3 1 6818.73 6892.65 106.81 o
0 3 1 463.16 542.41 25.18 o
1 3 1 3638.19 3651.17 79.26 o
2 3 1 3512.61 3504.28 84.57 o
3 3 1 72.59 96.21 26.99 o
4 3 1 29.51 62.72 31.22 o
5 3 1 35.79 57.35 24.86 o
6 3 1 102.67 121.95 23.30 o
7 3 1 1335.60 1384.01 63.47 o
8 3 1 970.99 988.14 39.84 o
-8 4 1 124.98 104.48 17.40 o
-7 4 1 283.12 264.42 28.82 o
-6 4 1 814.67 756.05 51.12 o
-5 4 1 203.22 235.81 60.20 o
-4 4 1 4052.71 4135.49 165.19 o
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-1 4 1 1031.81 993.10 39.81 o
0 4 1 7.65 15.57 6.25 o
1 4 1 115.89 94.21 12.78 o
2 4 1 2124.11 2004.85 63.61 o
3 4 1 5951.42 6509.54 217.37 o
4 4 1 1063.53 894.25 75.37 o
5 4 1 2087.66 1703.89 142.08 o
6 4 1 1309.82 1362.29 72.51 o
7 4 1 46.31 21.53 13.45 o
8 4 1 100.80 99.41 14.36 o
-8 5 1 1336.11 1243.53 47.07 o
-7 5 1 2666.67 2649.98 91.19 o
-6 5 1 2788.73 2786.84 88.32 o
-5 5 1 1122.79 1234.60 126.49 o
-4 5 1 897.65 844.82 72.94 o
-3 5 1 2576.43 2750.13 85.25 o
-2 5 1 4480.42 4438.72 147.29 o
-1 5 1 391.21 436.01 26.55 o
0 5 1 15540.32 15160.90 200.95 o
1 5 1 14024.19 14146.50 418.27 o
2 5 1 10913.31 10902.40 203.81 o
3 5 1 24.71 33.93 38.18 o
4 5 1 646.57 618.36 64.26 o
5 5 1 212.68 210.71 29.21 o
6 5 1 1851.73 1945.62 73.31 o
7 5 1 1175.67 1176.94 70.16 o
8 5 1 1234.01 1223.80 43.57 o
-8 6 1 60.94 67.66 15.40 o
-7 6 1 17.74 16.15 15.38 o
-6 6 1 800.07 905.38 49.21 o
-5 6 1 1360.89 1378.08 132.90 o
-4 6 1 9082.65 8468.92 256.76 o
-3 6 1 15823.53 16435.16 362.53 o
-2 6 1 7162.58 7033.17 168.18 o
-1 6 1 314.08 290.64 27.39 o
0 6 1 209.59 223.97 25.24 o
1 6 1 376.18 403.42 29.66 o
2 6 1 5155.60 4878.62 125.49 o
3 6 1 3970.96 4012.05 131.26 o
4 6 1 4383.48 4422.06 180.35 o
5 6 1 3774.37 3743.82 93.37 o
6 6 1 1469.15 1458.51 65.48 o
7 6 1 176.52 155.46 21.77 o
8 6 1 1.15 2.72 9.55 o
-8 7 1 2102.58 2158.12 136.11 o
-7 7 1 3455.49 3490.26 90.70 o
-6 7 1 4387.83 4587.77 109.73 o
-5 7 1 1455.79 1424.26 176.00 o
-4 7 1 597.85 680.53 55.09 o
-3 7 1 126.49 150.53 30.96 o
-2 7 1 2173.50 2290.40 97.56 o
-1 7 1 4161.62 4060.95 111.03 o
0 7 1 25117.18 24219.35 652.43 o
1 7 1 19396.33 19803.16 316.80 o
2 7 1 8770.82 8807.67 269.82 o
3 7 1 500.53 471.01 44.45 o
4 7 1 15.10 20.53 30.04 o
5 7 1 421.59 442.68 33.27 o
6 7 1 2073.94 2165.90 93.13 o
7 7 1 2258.09 2313.60 76.69 o
8 7 1 2612.24 2225.10 82.83 o
-8 8 1 462.54 450.94 41.99 o
-7 8 1 47.86 48.10 17.88 o
-6 8 1 1189.47 1128.04 50.86 o
-5 8 1 3667.06 3799.81 89.92 o
-4 8 1 9411.67 9861.98 263.02 o
-3 8 1 14078.87 14422.73 340.43 o
-2 8 1 12151.85 12429.60 278.72 o
-1 8 1 702.46 575.42 51.80 o
0 8 1 218.84 281.91 29.55 o
1 8 1 275.81 314.62 27.63 o
2 8 1 2196.12 2051.34 82.40 o
3 8 1 7237.87 7002.87 197.81 o
4 8 1 11046.96 10831.62 328.32 o
5 8 1 6505.45 6630.29 177.46 o
6 8 1 2063.99 2071.15 91.40 o
7 8 1 260.69 274.51 24.42 o
8 8 1 29.28 44.67 14.88 o
-8 9 1 2808.39 2691.75 78.26 o
-7 9 1 5427.19 5569.50 118.85 o
-6 9 1 4233.23 4359.39 121.27 o
-5 9 1 2740.99 2671.34 75.77 o
-4 9 1 394.67 374.33 53.00 o
-3 9 1 8.73 -5.24 21.96 o
-2 9 1 1108.58 1074.66 67.16 o
-1 9 1 17704.09 17842.13 553.61 o
0 9 1 26838.66 27168.87 495.14 o
1 9 1 23645.47 23994.64 332.72 o
2 9 1 7565.77 7530.45 192.78 o
3 9 1 2897.61 3108.20 130.97 o
4 9 1 68.46 72.48 28.05 o
5 9 1 1272.55 1335.81 70.84 o
6 9 1 2775.27 2787.72 107.43 o
7 9 1 4638.44 4679.96 105.89 o
8 9 1 2701.54 2550.85 102.45 o
-8 10 1 474.21 446.19 27.93 o
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-6 10 1 855.29 848.71 44.74 o
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-4 10 1 15766.49 15886.73 371.38 o
-3 10 1 17185.15 17187.96 361.59 o
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0 10 1 1002.62 1155.49 61.75 o
1 10 1 3583.95 3623.10 141.68 o
2 10 1 7095.39 7367.27 195.89 o
3 10 1 9885.13 10050.93 261.46 o
4 10 1 11180.10 11526.21 356.38 o
5 10 1 9196.20 9371.98 227.50 o
6 10 1 2978.37 2968.98 111.41 o
7 10 1 232.11 212.63 26.34 o
-8 11 1 4275.38 3919.50 92.94 o
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-6 11 1 3279.82 3299.57 101.71 o
-5 11 1 4410.12 4291.00 106.11 o
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-3 11 1 195.61 150.74 36.20 o
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0 11 1 10109.75 9550.00 253.59 o
1 11 1 49603.54 49764.28 821.73 o
2 11 1 14120.04 14727.70 363.76 o
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4 11 1 10.78 -13.98 38.65 o
5 11 1 415.38 370.43 47.01 o
6 11 1 2920.86 2871.93 107.47 o
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4 13 1 1.22 32.59 17.48 o
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-7 14 1 49.24 75.37 18.15 o
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-1 14 1 6257.98 6830.46 326.55 o
0 14 1 144.73 104.01 43.43 o
1 14 1 3827.33 4156.36 260.70 o
2 14 1 5560.15 5106.83 493.37 o
3 14 1 9417.84 8503.05 506.61 o
4 14 1 16811.99 16166.64 299.20 o
5 14 1 7525.61 7324.30 194.98 o
6 14 1 4822.36 4918.44 196.21 o
7 14 1 324.52 321.86 22.18 o
-7 15 1 7460.64 7526.59 184.52 o
-6 15 1 9987.82 10196.14 195.33 o
-5 15 1 9464.04 9826.91 190.71 o
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-1 15 1 14814.25 16099.20 562.13 o
0 15 1 27701.09 28955.51 823.59 o
1 15 1 31693.53 33503.26 947.12 o
2 15 1 11648.94 10768.14 795.33 o
3 15 1 3917.04 3912.10 135.83 o
4 15 1 588.84 586.94 43.20 o
5 15 1 3838.91 3994.72 131.38 o
6 15 1 4342.63 4529.32 146.33 o
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-7 16 1 147.32 170.60 18.14 o
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0 16 1 501.50 569.82 94.84 o
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