data_2105979 _cell_angle_alpha 90.000 _cell_angle_beta 92.255 _cell_angle_gamma 90.000 _cell_length_a 4.7932 _cell_length_b 16.2610 _cell_length_c 11.8942 _exptl_crystal_F_000 570.00 _reflns_d_resolution_high 0.7984 _cod_data_source_file gp50784sup5.hkl _cod_data_source_block 4 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k12_52 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.35 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 0 -20 0 777.50 1018.29 252.53 o 1 -20 0 314.59 153.29 99.65 o 1 -19 0 1940.23 1880.91 246.12 o 2 -19 0 726.61 875.51 187.18 o 0 -18 0 9631.50 7735.96 607.53 o 1 -18 0 517.83 382.05 211.66 o 2 -18 0 1067.99 1314.47 228.11 o 1 -17 0 1601.80 1582.20 177.62 o 2 -17 0 1336.55 1395.05 257.30 o 3 -17 0 2654.17 2757.62 363.02 o 0 -16 0 2155.70 2244.76 366.40 o 1 -16 0 2704.31 2505.43 388.01 o 2 -16 0 1676.13 1375.50 234.30 o 3 -16 0 754.87 664.60 323.34 o 1 -15 0 3517.14 3505.89 278.18 o 2 -15 0 3968.58 3835.32 297.86 o 3 -15 0 957.07 1037.56 243.30 o 4 -15 0 413.26 481.87 191.51 o 0 -14 0 7058.12 7305.66 377.50 o 1 -14 0 2884.32 2960.40 251.66 o 2 -14 0 2463.08 2734.68 282.81 o 3 -14 0 294.52 167.67 94.38 o 4 -14 0 486.39 388.90 178.09 o 1 -13 0 3243.91 3270.25 260.06 o 2 -13 0 3622.22 3614.67 280.36 o 3 -13 0 1559.69 1693.60 258.16 o 4 -13 0 127.12 -83.18 138.80 o 0 -12 0 3261.11 3222.87 512.43 o 1 -12 0 1678.92 1929.96 146.31 o 2 -12 0 6546.50 6242.28 298.12 o 3 -12 0 1352.60 1803.82 266.49 o 4 -12 0 3245.69 3162.90 363.70 o 1 -11 0 12957.09 12449.90 517.07 o 2 -11 0 900.83 1323.23 207.55 o 3 -11 0 2807.19 2319.23 616.35 o 4 -11 0 164.40 141.66 172.08 o 5 -11 0 338.69 108.46 207.78 o 0 -10 0 18250.70 18961.39 795.09 o 1 -10 0 641.92 724.37 84.01 o 2 -10 0 2258.62 2403.69 201.08 o 3 -10 0 1094.72 1116.58 312.16 o 4 -10 0 2520.96 2717.47 324.75 o 5 -10 0 468.36 368.80 187.28 o 1 -9 0 369.42 488.76 66.28 o 2 -9 0 2944.60 2886.98 271.03 o 3 -9 0 11653.67 11243.80 564.06 o 4 -9 0 1219.69 1441.89 218.18 o 5 -9 0 1131.52 1091.70 277.26 o 0 -8 0 17845.45 18074.99 489.36 o 1 -8 0 5521.55 5363.86 174.01 o 2 -8 0 3583.43 3555.24 312.01 o 3 -8 0 1096.77 1095.50 318.86 o 4 -8 0 1861.62 1677.51 227.47 o 5 -8 0 602.70 915.07 266.72 o 1 -7 0 17446.38 17154.09 425.49 o 2 -7 0 2245.89 2204.96 145.80 o 3 -7 0 2063.08 2229.49 492.59 o 4 -7 0 2228.70 1920.63 242.54 o 5 -7 0 6.46 69.98 125.59 o 0 -6 0 11422.29 12035.64 343.23 o 1 -6 0 5417.09 5022.66 136.95 o 2 -6 0 9588.75 9551.88 255.17 o 3 -6 0 1684.34 1538.08 475.46 o 4 -6 0 3372.57 3558.38 286.85 o 5 -6 0 1185.52 1222.29 281.13 o 1 -5 0 9685.35 10284.93 184.05 o 2 -5 0 12917.63 12695.75 293.26 o 3 -5 0 3722.83 3793.17 527.41 o 4 -5 0 423.86 321.01 83.28 o 5 -5 0 3505.72 3280.48 398.79 o 0 -4 0 22758.42 25098.22 444.11 o 1 -4 0 11114.06 11535.97 218.21 o 2 -4 0 7151.11 6737.31 190.53 o 3 -4 0 235.67 143.49 169.72 o 4 -4 0 778.55 1067.41 129.41 o 5 -4 0 3683.54 3885.74 447.45 o 1 -3 0 21522.56 22067.77 374.75 o 2 -3 0 6318.42 6201.73 149.92 o 3 -3 0 234.18 355.28 60.33 o 4 -3 0 277.91 266.46 58.18 o 5 -3 0 1605.83 1675.63 218.09 o 0 -2 0 15717.96 18129.03 395.98 o 1 -2 0 11253.93 11467.60 192.16 o 2 -2 0 8675.64 8651.29 174.68 o 3 -2 0 3024.56 2912.61 195.26 o 4 -2 0 7518.85 7372.57 298.46 o 5 -2 0 28.54 -20.20 78.27 o 1 -1 0 4741.05 4968.85 101.36 o 2 -1 0 5622.96 5795.75 128.78 o 3 -1 0 9250.58 9478.91 260.38 o 4 -1 0 1084.67 1119.49 156.69 o 5 -1 0 615.18 699.83 128.16 o 1 0 0 2853.62 3044.76 81.82 o 2 0 0 4841.69 5310.98 148.13 o 3 0 0 185.56 202.46 44.92 o 4 0 0 180.29 122.64 72.07 o 5 0 0 1714.63 1773.26 222.06 o 1 1 0 4846.40 5135.12 93.00 o 2 1 0 5620.40 5503.81 205.88 o 3 1 0 9266.09 9182.03 223.30 o 4 1 0 1085.24 1424.75 177.27 o 5 1 0 656.54 566.28 116.18 o 0 2 0 15604.00 18588.04 347.52 o 1 2 0 11380.90 12409.27 244.59 o 2 2 0 8576.64 8614.59 383.84 o 3 2 0 2979.30 3034.28 121.42 o 4 2 0 7341.93 7313.95 333.59 o 5 2 0 26.31 25.90 120.34 o 1 3 0 21530.61 22395.10 468.36 o 2 3 0 6215.27 6373.76 182.08 o 3 3 0 262.67 309.91 73.75 o 4 3 0 274.05 167.61 71.58 o 5 3 0 1642.44 1563.38 230.60 o 0 4 0 22584.29 29025.02 424.72 o 1 4 0 11205.69 12104.45 395.39 o 2 4 0 7377.06 7698.02 182.53 o 3 4 0 232.92 244.54 64.79 o 4 4 0 799.05 686.91 107.97 o 5 4 0 3521.94 3192.58 322.05 o 1 5 0 9897.49 10863.80 236.17 o 2 5 0 12675.11 12982.32 275.24 o 3 5 0 3722.97 3986.28 176.66 o 4 5 0 354.13 351.14 76.97 o 5 5 0 3409.53 3520.57 324.70 o 0 6 0 11665.25 13583.22 314.67 o 1 6 0 5413.55 6047.09 151.01 o 2 6 0 9426.29 10015.98 243.19 o 3 6 0 1675.88 1666.34 142.43 o 4 6 0 3191.74 2960.93 246.69 o 5 6 0 1222.59 1391.48 174.05 o 1 7 0 17179.20 18199.17 418.50 o 2 7 0 2283.30 2696.07 147.86 o 3 7 0 2145.32 2171.68 166.62 o 4 7 0 2270.51 2332.64 213.57 o 5 7 0 11.50 -69.70 76.18 o 0 8 0 17210.92 18754.15 431.90 o 1 8 0 5278.90 5650.56 260.00 o 2 8 0 3420.64 3820.22 176.67 o 3 8 0 1075.93 1165.52 116.97 o 4 8 0 1861.10 1901.51 191.74 o 5 8 0 554.90 519.61 138.94 o 1 9 0 417.60 551.14 67.95 o 2 9 0 2947.96 3256.88 164.35 o 3 9 0 11671.35 12413.50 345.44 o 4 9 0 1215.50 1247.77 136.47 o 5 9 0 1078.53 1290.47 225.79 o 0 10 0 18459.95 20628.58 507.71 o 1 10 0 696.87 806.13 82.02 o 2 10 0 2359.49 2744.94 154.79 o 3 10 0 1051.43 1091.23 112.58 o 4 10 0 2669.52 2666.48 201.07 o 5 10 0 478.10 849.10 204.10 o 1 11 0 12998.36 13598.61 547.17 o 2 11 0 1009.21 1287.99 148.40 o 3 11 0 2943.26 3419.77 194.51 o 4 11 0 190.56 227.34 65.31 o 5 11 0 330.76 350.44 126.05 o 0 12 0 3194.87 3605.43 238.23 o 1 12 0 1684.17 2051.25 146.46 o 2 12 0 6603.43 6704.07 227.62 o 3 12 0 1346.42 1488.16 134.34 o 4 12 0 3142.31 3034.68 275.55 o 1 13 0 3172.73 3647.83 187.23 o 2 13 0 3445.78 4351.16 215.17 o 3 13 0 1611.34 1967.03 157.16 o 4 13 0 145.61 186.22 103.04 o 0 14 0 6772.30 6726.42 326.86 o 1 14 0 2882.07 3281.63 287.08 o 2 14 0 2348.95 3157.25 203.45 o 3 14 0 284.59 308.07 76.38 o 4 14 0 497.00 599.38 102.73 o 1 15 0 3639.05 4127.72 210.21 o 2 15 0 3954.20 4719.20 315.24 o 3 15 0 930.63 1042.04 195.74 o 4 15 0 349.19 278.68 103.33 o 0 16 0 2263.17 2683.09 351.46 o 1 16 0 2694.16 2803.62 191.30 o 2 16 0 1689.27 2058.11 160.99 o 3 16 0 754.15 772.36 143.85 o 1 17 0 1540.50 1666.84 135.80 o 2 17 0 1238.35 1747.08 231.52 o 3 17 0 2572.41 2295.46 277.45 o 0 18 0 9787.79 10254.77 624.69 o 1 18 0 520.70 543.81 84.32 o 2 18 0 1048.27 917.69 144.67 o 1 19 0 1918.59 2115.29 256.42 o 2 19 0 702.84 418.92 391.43 o 0 20 0 818.49 843.90 165.92 o 1 20 0 290.97 505.89 144.02 o 0 -20 1 14.30 -188.78 236.22 o -2 -19 1 2219.55 1957.52 253.18 o -1 -19 1 638.55 831.03 174.62 o 0 -19 1 1265.54 1275.21 308.84 o 1 -19 1 164.67 228.60 93.17 o 2 -19 1 1574.94 1313.54 297.36 o -2 -18 1 69.75 296.27 354.73 o -1 -18 1 307.69 379.35 106.71 o 0 -18 1 1360.62 1383.46 215.72 o 1 -18 1 5696.07 5102.31 433.50 o 2 -18 1 460.31 537.13 161.83 o -3 -17 1 674.84 674.74 284.39 o -2 -17 1 2974.41 2804.78 333.99 o -1 -17 1 1213.94 1125.64 199.94 o 0 -17 1 432.24 652.12 144.18 o 1 -17 1 573.06 543.14 119.61 o 2 -17 1 899.81 699.75 171.76 o 3 -17 1 870.71 548.82 174.65 o -3 -16 1 2869.83 3422.87 402.83 o -2 -16 1 123.45 87.60 96.25 o -1 -16 1 2297.19 2075.05 299.46 o 0 -16 1 1067.65 962.34 169.87 o 1 -16 1 535.75 419.91 96.70 o 2 -16 1 2000.23 1980.26 283.80 o 3 -16 1 470.20 628.19 169.71 o -4 -15 1 851.18 1172.94 217.95 o -3 -15 1 1650.23 2042.22 406.99 o -2 -15 1 1387.06 1486.42 161.24 o -1 -15 1 3419.16 3391.29 278.28 o 0 -15 1 2926.45 2626.67 225.11 o 1 -15 1 1487.43 1502.99 176.38 o 2 -15 1 2273.25 2178.32 297.00 o 3 -15 1 2229.15 1988.11 430.99 o 4 -15 1 749.37 -29.20 272.65 o -4 -14 1 1027.88 1315.82 214.24 o -3 -14 1 797.24 510.78 184.81 o -2 -14 1 336.39 253.59 88.47 o -1 -14 1 1043.57 1225.69 150.83 o 0 -14 1 5211.20 5070.70 239.66 o 1 -14 1 5828.94 5720.79 314.08 o 2 -14 1 1084.89 1182.25 141.44 o 3 -14 1 1726.35 1830.96 274.22 o 4 -14 1 299.20 109.50 96.96 o -4 -13 1 1730.76 1738.51 302.45 o -3 -13 1 2500.54 2304.43 320.71 o -2 -13 1 5714.09 5606.41 321.16 o -1 -13 1 2503.16 2581.10 231.01 o 0 -13 1 1710.98 1938.51 160.31 o 1 -13 1 266.31 274.12 79.50 o 2 -13 1 1749.39 1733.48 182.32 o 3 -13 1 5617.51 5915.58 523.76 o 4 -13 1 1465.94 1369.93 222.99 o -4 -12 1 1144.02 1366.96 293.26 o -3 -12 1 3014.92 2312.25 304.49 o -2 -12 1 67.30 162.22 67.12 o -1 -12 1 5656.91 5338.30 225.96 o 0 -12 1 3572.99 3769.29 225.24 o 1 -12 1 744.70 806.44 119.59 o 2 -12 1 1268.01 1177.46 144.47 o 3 -12 1 1206.42 963.40 175.32 o 4 -12 1 2475.88 2854.44 340.35 o -5 -11 1 282.44 954.30 368.20 o -4 -11 1 2072.20 2060.26 377.57 o -3 -11 1 789.78 1020.00 223.70 o -2 -11 1 1422.21 1539.26 169.86 o -1 -11 1 1650.54 1713.04 143.07 o 0 -11 1 6667.65 6893.56 239.54 o 1 -11 1 1333.84 1378.31 111.29 o 2 -11 1 11076.76 10260.38 367.97 o 3 -11 1 50.95 72.36 86.74 o 4 -11 1 527.48 727.92 145.09 o 5 -11 1 400.05 811.70 392.51 o -5 -10 1 3300.92 2684.49 272.64 o -4 -10 1 418.79 475.67 152.33 o -3 -10 1 3694.49 3559.36 385.75 o -2 -10 1 1063.70 1250.84 90.46 o -1 -10 1 2765.16 3109.51 191.07 o 0 -10 1 2353.76 2620.20 173.65 o 1 -10 1 11373.17 10535.89 368.10 o 2 -10 1 2085.47 2148.13 184.28 o 3 -10 1 1842.09 1835.60 261.90 o 4 -10 1 1460.42 1290.67 205.39 o 5 -10 1 1164.84 827.05 232.20 o -5 -9 1 426.33 509.02 220.02 o -4 -9 1 1478.30 1600.73 382.23 o -3 -9 1 388.83 355.31 115.89 o -2 -9 1 16072.25 15765.70 357.66 o -1 -9 1 381.13 538.30 71.59 o 0 -9 1 248.32 312.56 57.55 o 1 -9 1 450.37 426.19 55.40 o 2 -9 1 55.87 83.86 42.71 o 3 -9 1 4073.51 4089.86 390.58 o 4 -9 1 6009.90 5452.88 472.34 o 5 -9 1 1750.93 1459.54 306.88 o -5 -8 1 3462.39 3571.77 633.71 o -4 -8 1 1219.13 1270.17 194.88 o -3 -8 1 1824.08 1760.14 337.68 o -2 -8 1 1068.99 1077.12 96.73 o -1 -8 1 3865.71 3773.89 154.92 o 0 -8 1 3068.16 3225.85 164.24 o 1 -8 1 15631.43 15554.50 365.18 o 2 -8 1 3871.31 3971.96 191.35 o 3 -8 1 1608.55 1574.92 232.48 o 4 -8 1 2563.82 2558.73 249.26 o 5 -8 1 786.44 725.90 217.91 o -5 -7 1 297.90 400.80 413.16 o -4 -7 1 1930.62 1665.88 311.86 o -3 -7 1 1910.57 1809.18 104.94 o -2 -7 1 2774.48 2859.93 133.13 o -1 -7 1 5326.15 4908.95 183.16 o 0 -7 1 7961.37 7721.56 204.78 o 1 -7 1 3419.85 3118.97 164.93 o 2 -7 1 12554.00 12197.17 300.64 o 3 -7 1 829.79 982.14 289.56 o 4 -7 1 955.17 1054.96 153.76 o 5 -7 1 1286.33 1308.19 286.72 o -5 -6 1 521.19 335.97 180.78 o -4 -6 1 4029.56 4326.47 391.88 o -3 -6 1 4754.91 4428.59 299.54 o -2 -6 1 168.86 260.11 64.19 o -1 -6 1 3310.34 3084.00 123.50 o 0 -6 1 11531.50 11599.62 376.06 o 1 -6 1 3256.39 3400.37 157.22 o 2 -6 1 6550.61 6821.26 207.38 o 3 -6 1 1686.13 1637.52 215.31 o 4 -6 1 5764.57 5863.26 319.82 o 5 -6 1 2270.27 2352.10 537.02 o -5 -5 1 351.65 150.51 153.67 o -4 -5 1 1753.95 1760.27 191.85 o -3 -5 1 4488.22 4222.37 262.19 o -2 -5 1 7608.42 7229.17 317.81 o -1 -5 1 10856.92 10828.93 210.62 o 0 -5 1 3902.54 3874.72 215.78 o 1 -5 1 230.10 248.40 68.26 o 2 -5 1 1658.37 1596.25 271.12 o 3 -5 1 14596.58 15035.42 702.14 o 4 -5 1 1741.38 1725.03 175.52 o 5 -5 1 96.83 225.40 208.08 o -5 -4 1 2228.97 2076.17 325.46 o -4 -4 1 2162.35 2359.71 232.43 o -3 -4 1 4693.50 4940.09 256.00 o -2 -4 1 335.48 265.38 50.79 o -1 -4 1 7017.81 7105.82 155.91 o 0 -4 1 25791.86 26583.57 531.81 o 1 -4 1 16835.15 17068.92 284.37 o 2 -4 1 450.82 519.64 83.16 o 3 -4 1 9871.76 9842.95 293.73 o 4 -4 1 977.36 1051.29 119.01 o 5 -4 1 1043.01 1021.71 167.58 o -5 -3 1 129.49 105.62 114.25 o -4 -3 1 4472.32 4726.82 252.24 o -3 -3 1 3993.03 4224.00 167.84 o -2 -3 1 1116.36 1336.53 110.89 o -1 -3 1 9763.91 10273.50 258.44 o 0 -3 1 836.62 915.61 42.32 o 1 -3 1 4670.65 4726.72 117.27 o 2 -3 1 11328.14 11414.21 305.15 o 3 -3 1 6782.92 6840.70 238.15 o 4 -3 1 490.49 500.57 92.31 o 5 -3 1 199.44 313.90 195.17 o -5 -2 1 431.30 348.19 132.31 o -4 -2 1 2319.80 2429.70 149.62 o -3 -2 1 11146.19 11637.98 241.78 o -2 -2 1 59.10 114.04 36.01 o -1 -2 1 24537.53 25555.67 723.45 o 0 -2 1 2077.50 2123.37 43.21 o 1 -2 1 6536.96 6911.09 182.86 o 2 -2 1 5624.42 6054.72 181.16 o 3 -2 1 1961.96 2100.56 177.15 o 4 -2 1 6289.38 5779.93 396.13 o 5 -2 1 4121.35 4195.11 399.40 o -5 -1 1 783.05 875.33 148.18 o -4 -1 1 1208.83 1459.72 128.52 o -3 -1 1 235.48 292.81 44.12 o -2 -1 1 15709.80 15657.00 335.44 o -1 -1 1 2377.19 2404.46 125.09 o 1 -1 1 4375.87 4254.21 112.52 o 2 -1 1 10098.83 10879.55 297.22 o 3 -1 1 3179.13 3165.08 152.26 o 4 -1 1 5097.16 4811.98 353.26 o 5 -1 1 2164.52 2190.67 244.58 o -5 0 1 5398.17 5521.59 403.95 o -4 0 1 590.67 536.02 116.13 o -3 0 1 193.77 253.07 75.35 o -2 0 1 2.57 -1.21 23.78 o -1 0 1 724.93 944.49 62.97 o 1 0 1 20757.63 21961.43 253.78 o 2 0 1 2269.30 2709.54 218.06 o 3 0 1 5688.62 5466.73 183.87 o 4 0 1 29.41 -55.05 55.05 o 5 0 1 975.08 1030.02 185.93 o -5 1 1 889.16 971.75 155.51 o -4 1 1 1247.56 1461.55 179.87 o -3 1 1 184.43 239.10 69.13 o -2 1 1 15548.07 15924.27 290.27 o -1 1 1 2432.05 2423.62 69.43 o 1 1 1 4675.73 4694.55 141.98 o 2 1 1 10084.19 10249.84 291.05 o 3 1 1 3088.88 3133.09 123.39 o 4 1 1 5130.27 5467.50 369.14 o 5 1 1 2074.57 2137.59 231.32 o -5 2 1 467.29 594.49 144.00 o -4 2 1 2271.48 2628.31 243.19 o -3 2 1 11648.87 12088.49 373.06 o -2 2 1 51.99 55.00 26.83 o -1 2 1 24161.56 24654.50 347.67 o 0 2 1 1770.10 1776.24 35.58 o 1 2 1 6873.20 6902.51 140.44 o 2 2 1 5609.70 5877.91 210.36 o 3 2 1 1941.37 2028.27 188.12 o 4 2 1 6110.12 6419.62 355.75 o 5 2 1 4184.36 4241.74 403.83 o -5 3 1 132.83 141.47 95.69 o -4 3 1 4449.01 4894.81 333.57 o -3 3 1 3996.55 4292.92 237.34 o -2 3 1 1093.61 1260.92 91.32 o -1 3 1 9551.29 9595.81 158.92 o 0 3 1 641.64 719.92 36.57 o 1 3 1 4722.70 4827.20 193.81 o 2 3 1 11439.71 11673.33 294.00 o 3 3 1 6988.15 6688.67 272.25 o 4 3 1 504.55 411.77 136.38 o 5 3 1 195.87 246.38 85.96 o -5 4 1 2155.62 2312.72 273.64 o -4 4 1 2247.80 2923.63 223.82 o -3 4 1 4669.46 4787.16 193.11 o -2 4 1 324.60 337.75 50.47 o -1 4 1 6965.77 6956.46 139.26 o 0 4 1 25378.34 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