data_2105982 _cell_angle_alpha 90.000 _cell_angle_beta 97.734 _cell_angle_gamma 90.000 _cell_length_a 22.8423 _cell_length_b 8.3609 _cell_length_c 18.8071 _exptl_crystal_F_000 2168.00 _reflns_d_resolution_high 0.7978 _[local]_cod_data_source_file gp50787sup8.hkl _[local]_cod_data_source_block 7 _shelx_title ' k13_48 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 975.90 _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 0 694.70 841.39 115.69 o 3 0 0 3798.37 1895.45 300.50 o 4 0 0 3034.04 2651.79 421.10 o 5 0 0 1139.40 992.93 239.45 o 6 0 0 647840.75 704139.38 10570.02 o 7 0 0 25446.20 25942.41 1019.82 o 8 0 0 442099.38 485189.41 6931.39 o 9 0 0 4518.18 5149.84 586.01 o 10 0 0 132813.80 132480.27 3542.99 o 11 0 0 1464.65 1789.98 394.06 o 12 0 0 211307.56 223256.92 5288.08 o 13 0 0 47039.60 44189.51 1749.82 o 14 0 0 119595.98 118213.80 3643.65 o 15 0 0 13367.77 13868.23 1240.41 o 16 0 0 78451.34 80851.23 2689.17 o 17 0 0 5398.28 7281.67 884.32 o 18 0 0 7222.12 8109.30 1013.58 o 19 0 0 41910.43 41655.58 2990.57 o 20 0 0 13523.98 13076.20 1338.62 o 21 0 0 18397.06 17761.86 1605.15 o 22 0 0 35766.66 37648.37 2546.74 o 23 0 0 32828.24 31380.55 2316.21 o 24 0 0 877.51 3124.34 554.30 o 25 0 0 409.90 1771.43 540.75 o 26 0 0 6111.37 9628.64 1347.49 o 27 0 0 21025.55 20887.81 2032.32 o 28 0 0 7001.24 7341.02 1194.13 o 1 1 0 118.08 -33.92 33.92 o 2 1 0 57.11 27.81 32.39 o 3 1 0 282212.16 305806.53 4308.57 o 4 1 0 0.14 -55.60 55.60 o 5 1 0 233383.02 242196.06 2595.31 o 6 1 0 3105.77 2797.24 200.85 o 7 1 0 28395.05 26351.04 724.48 o 8 1 0 5165.19 5095.21 282.75 o 9 1 0 142168.48 148937.02 2356.65 o 10 1 0 27526.14 27628.05 676.71 o 11 1 0 54984.45 52460.98 1081.43 o 12 1 0 3412.96 3313.60 301.69 o 13 1 0 124877.02 123842.28 1908.89 o 14 1 0 21.27 62.52 179.52 o 15 1 0 787.26 941.77 181.61 o 16 1 0 30835.12 30059.10 1357.50 o 17 1 0 24556.91 23827.28 1245.82 o 18 1 0 10494.24 9824.99 794.86 o 19 1 0 60195.59 62943.01 1804.42 o 20 1 0 6096.47 6140.21 624.16 o 21 1 0 558.58 733.00 448.36 o 22 1 0 6341.24 6360.66 746.84 o 23 1 0 640.67 510.12 247.27 o 24 1 0 19864.02 17916.14 1240.99 o 25 1 0 8615.57 9463.91 874.08 o 26 1 0 19221.56 17614.81 1236.14 o 27 1 0 797.99 1309.10 370.84 o 28 1 0 213.55 270.05 387.75 o 0 2 0 545001.75 575265.38 16090.00 o 1 2 0 4722.66 4233.38 219.12 o 2 2 0 114787.48 119245.84 1194.72 o 3 2 0 1403.19 1500.94 145.98 o 4 2 0 15651.43 16860.42 465.41 o 5 2 0 4863.87 4968.38 290.19 o 6 2 0 141700.77 143265.00 1646.25 o 7 2 0 1219.02 1476.15 161.23 o 8 2 0 186877.27 189953.73 2427.36 o 9 2 0 2692.05 2353.01 232.56 o 10 2 0 48199.20 45980.61 921.11 o 11 2 0 3044.31 3139.79 277.22 o 12 2 0 30155.34 31270.63 822.80 o 13 2 0 9393.57 9405.42 508.75 o 14 2 0 70149.53 69566.07 1241.79 o 15 2 0 11825.60 12853.65 736.81 o 16 2 0 30898.16 30199.02 1091.34 o 17 2 0 15.68 352.80 212.58 o 18 2 0 103.18 163.89 198.49 o 19 2 0 17947.54 19094.16 1162.03 o 20 2 0 1964.59 2288.26 382.39 o 21 2 0 12706.74 11327.88 918.80 o 22 2 0 19779.66 20758.38 1304.45 o 23 2 0 14385.58 11978.24 957.49 o 24 2 0 207.83 123.18 267.32 o 25 2 0 628.86 388.24 342.57 o 26 2 0 175.68 197.18 356.60 o 27 2 0 11629.97 12332.30 1505.63 o 1 3 0 75255.84 77293.15 1117.44 o 2 3 0 705.23 585.19 155.53 o 3 3 0 218869.55 223852.97 4471.49 o 4 3 0 1489.96 1421.23 152.06 o 5 3 0 148673.16 153718.70 2215.68 o 6 3 0 1406.55 1164.85 217.64 o 7 3 0 9176.05 9312.32 483.50 o 8 3 0 2187.62 2444.04 243.18 o 9 3 0 52601.58 56287.20 1087.74 o 10 3 0 300.73 244.87 116.85 o 11 3 0 98811.35 97247.48 1568.66 o 12 3 0 1907.62 1933.03 249.81 o 13 3 0 28063.52 28599.98 903.90 o 14 3 0 4834.52 4662.81 394.73 o 15 3 0 43.33 587.03 139.38 o 16 3 0 3624.47 3594.43 393.64 o 17 3 0 21541.59 22689.59 1258.63 o 18 3 0 9345.43 8980.37 756.91 o 19 3 0 20253.84 19844.89 1208.52 o 20 3 0 2435.48 1969.29 353.68 o 21 3 0 1546.87 2251.34 366.48 o 22 3 0 2293.70 2925.21 792.54 o 23 3 0 739.56 451.04 526.23 o 24 3 0 8110.50 8388.48 932.47 o 25 3 0 3075.05 3048.91 543.32 o 26 3 0 11935.26 10837.72 1162.58 o 27 3 0 2273.32 2498.00 487.00 o 0 4 0 160.58 116.80 224.35 o 1 4 0 2873.14 2697.34 254.92 o 2 4 0 70621.09 71435.34 1582.13 o 3 4 0 25.09 60.78 95.89 o 4 4 0 7687.24 8193.67 392.49 o 5 4 0 1744.47 1734.44 186.64 o 6 4 0 3531.11 3657.70 337.67 o 7 4 0 2809.14 2825.88 270.52 o 8 4 0 36036.53 34041.03 1017.39 o 9 4 0 80.21 73.13 113.32 o 10 4 0 9669.23 10342.53 585.02 o 11 4 0 4892.40 4763.08 394.52 o 12 4 0 949.36 1150.58 175.39 o 13 4 0 604.59 597.46 273.60 o 14 4 0 11350.53 12171.47 754.07 o 15 4 0 1365.01 1341.44 195.06 o 16 4 0 5040.06 5543.36 492.29 o 17 4 0 1137.10 1779.44 246.89 o 18 4 0 10579.99 10562.56 817.05 o 19 4 0 1327.29 1101.08 323.76 o 20 4 0 40.20 375.82 288.66 o 21 4 0 5914.33 5921.82 754.69 o 22 4 0 616.76 720.42 441.75 o 23 4 0 696.95 740.78 475.44 o 24 4 0 1281.30 612.70 510.07 o 25 4 0 123.68 -273.08 473.58 o 26 4 0 2424.91 3336.97 761.18 o 1 5 0 3251.88 3049.87 306.49 o 2 5 0 6515.24 6601.29 429.64 o 3 5 0 3859.19 4098.30 311.39 o 4 5 0 846.06 889.08 221.81 o 5 5 0 20373.70 18545.36 918.60 o 6 5 0 1192.19 1255.34 165.25 o 7 5 0 82.51 182.72 132.80 o 8 5 0 1944.03 2237.14 248.48 o 9 5 0 1512.96 1846.95 225.19 o 10 5 0 1458.74 1253.89 240.00 o 11 5 0 11419.15 10362.49 719.07 o 12 5 0 335.45 613.95 191.27 o 13 5 0 1120.02 657.43 326.61 o 14 5 0 2024.80 2381.80 375.68 o 15 5 0 9686.23 10752.81 759.50 o 16 5 0 7.68 -240.03 240.03 o 17 5 0 361.14 -151.44 370.63 o 18 5 0 1740.41 1689.90 462.12 o 19 5 0 86.93 172.08 321.69 o 20 5 0 183.23 126.12 389.78 o 21 5 0 7918.93 6525.39 1038.53 o 22 5 0 83.23 -394.31 394.31 o 23 5 0 95.02 -354.55 437.84 o 24 5 0 1600.84 1510.71 715.01 o 0 6 0 2055.77 4608.88 522.38 o 1 6 0 483.05 299.84 174.90 o 2 6 0 7550.73 7292.48 611.48 o 3 6 0 634.02 493.23 217.55 o 4 6 0 956.18 848.96 245.39 o 5 6 0 43.79 -10.81 178.06 o 6 6 0 1879.13 2597.57 342.04 o 7 6 0 2814.60 2781.23 369.00 o 8 6 0 1183.43 1218.41 242.54 o 9 6 0 185.50 185.71 197.37 o 10 6 0 1950.48 1456.46 275.39 o 11 6 0 14.26 -176.26 176.26 o 12 6 0 8292.28 7695.22 761.79 o 13 6 0 245.63 -284.56 284.56 o 14 6 0 1349.84 575.75 466.81 o 15 6 0 2.52 -197.53 230.25 o 16 6 0 76.41 -166.78 276.46 o 17 6 0 1932.38 1966.01 393.11 o 18 6 0 9120.64 9719.32 1192.15 o 19 6 0 871.55 806.82 471.94 o 20 6 0 320.31 41.87 411.39 o 21 6 0 847.27 596.36 675.54 o 22 6 0 1214.10 413.58 689.20 o 23 6 0 4.78 -275.81 555.61 o 1 7 0 97.71 -50.29 343.80 o 2 7 0 8.23 214.55 241.00 o 3 7 0 27768.81 27374.15 1479.14 o 4 7 0 122.26 186.04 235.06 o 5 7 0 83.87 -196.32 196.32 o 6 7 0 126.02 323.92 208.06 o 7 7 0 35.15 583.18 242.46 o 8 7 0 1169.42 1116.85 324.08 o 9 7 0 17141.01 15955.10 1132.17 o 10 7 0 95.14 190.09 245.67 o 11 7 0 817.41 1531.88 333.85 o 12 7 0 4.41 91.78 254.97 o 13 7 0 604.09 645.55 290.49 o 14 7 0 678.73 823.51 348.42 o 15 7 0 17586.06 15785.09 1325.34 o 16 7 0 137.17 30.39 335.62 o 17 7 0 2449.19 2064.43 399.22 o 18 7 0 287.50 95.74 642.14 o 19 7 0 288.53 451.83 507.03 o 20 7 0 366.13 -162.82 455.96 o 21 7 0 3908.45 4545.71 1099.27 o 0 8 0 11185.63 11445.71 1407.24 o 1 8 0 471.38 -106.97 257.65 o 2 8 0 1688.03 1878.13 426.29 o 3 8 0 238.73 116.44 385.01 o 4 8 0 882.27 579.29 328.06 o 5 8 0 22.92 357.72 345.17 o 6 8 0 7950.95 7392.16 880.58 o 7 8 0 502.41 637.01 505.15 o 8 8 0 3431.61 2978.86 901.10 o 9 8 0 72.98 457.88 310.24 o 10 8 0 38.61 -235.88 285.59 o 11 8 0 1257.28 702.60 319.26 o 12 8 0 6789.52 5867.76 768.86 o 13 8 0 235.41 332.07 444.44 o 14 8 0 2928.58 3579.65 898.87 o 15 8 0 2.58 182.01 348.03 o 16 8 0 110.85 1020.74 396.61 o 17 8 0 173.91 854.42 399.02 o 18 8 0 3207.01 2787.82 662.72 o 1 9 0 2491.06 2759.23 522.49 o 2 9 0 2826.76 1877.48 567.40 o 3 9 0 4610.85 4860.99 860.79 o 4 9 0 2592.14 1698.89 463.65 o 5 9 0 4728.85 5035.10 862.15 o 6 9 0 191.87 84.87 363.31 o 7 9 0 467.27 -416.91 416.91 o 8 9 0 49.50 511.28 381.47 o 9 9 0 3788.19 3776.68 716.33 o 10 9 0 525.10 369.02 363.24 o 11 9 0 3973.23 3642.35 797.94 o 12 9 0 2370.72 2258.70 519.67 o 13 9 0 364.68 226.02 373.75 o 14 9 0 2.47 112.56 405.05 o 0 10 0 6595.34 7275.58 1722.08 o 1 10 0 5404.98 5808.22 1033.44 o 2 10 0 5407.90 6316.82 1054.81 o 3 10 0 128.23 296.18 445.04 o 4 10 0 2437.09 2274.38 641.20 o 5 10 0 639.31 670.12 506.92 o 6 10 0 3753.74 3403.17 611.80 o 7 10 0 7855.03 6128.54 873.42 o 8 10 0 3869.82 3785.80 697.26 o -28 1 1 171.68 630.32 378.74 o -27 1 1 455.83 431.56 485.25 o -26 1 1 640.98 436.47 346.44 o -25 1 1 2976.78 2628.16 473.65 o -24 1 1 7.98 114.39 262.92 o -23 1 1 750.80 263.52 377.94 o -22 1 1 960.51 424.66 307.10 o -21 1 1 211.14 196.47 304.95 o -20 1 1 1985.38 1768.94 374.73 o -19 1 1 5918.41 6165.42 623.59 o -18 1 1 893.88 505.03 222.63 o -17 1 1 1578.13 982.58 364.35 o -16 1 1 379.97 294.64 205.39 o -15 1 1 264.07 219.49 161.49 o -14 1 1 442.94 664.47 221.07 o 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355.12 o 20 1 1 127.34 471.12 204.97 o 21 1 1 3864.85 3555.50 438.78 o 22 1 1 557.43 209.85 213.61 o 23 1 1 205.93 418.11 226.40 o 24 1 1 36.51 223.97 261.46 o 25 1 1 742.08 524.18 280.74 o 26 1 1 617.80 479.57 323.19 o 27 1 1 881.62 1265.94 378.94 o 28 1 1 3461.47 3802.01 1154.66 o -27 2 1 206.24 -26.25 409.66 o -26 2 1 1081.03 1116.91 415.31 o -25 2 1 1603.08 616.40 332.12 o -24 2 1 4.94 -61.06 275.38 o -23 2 1 6747.39 6044.14 646.44 o -22 2 1 26144.14 26293.49 1494.28 o -21 2 1 4.65 -145.31 212.30 o -20 2 1 170.86 181.11 244.58 o -19 2 1 612.03 319.07 253.21 o -18 2 1 4349.53 4763.27 529.79 o -17 2 1 4298.64 4335.17 496.80 o -16 2 1 18712.41 19499.83 884.87 o -15 2 1 12315.62 13407.00 565.54 o -14 2 1 6794.01 7122.88 504.35 o -13 2 1 405.58 368.36 131.92 o -12 2 1 9336.84 10121.80 539.61 o -11 2 1 1432.79 1528.84 205.07 o -10 2 1 23450.84 21723.70 677.05 o -9 2 1 10215.35 9889.20 514.29 o -8 2 1 35125.89 34850.23 739.90 o -7 2 1 8349.79 8439.33 435.37 o -6 2 1 1374.03 1309.76 151.32 o -5 2 1 8859.07 8354.49 344.03 o -4 2 1 33243.22 33357.14 602.83 o -3 2 1 2449.30 2543.86 263.10 o -2 2 1 3145.74 2841.35 240.54 o -1 2 1 5592.83 4919.81 309.92 o 0 2 1 132505.94 138037.64 1865.37 o 1 2 1 21474.05 20029.36 922.25 o 2 2 1 8034.83 8920.70 412.43 o 3 2 1 4439.12 4287.81 268.42 o 4 2 1 154326.95 167975.53 1780.58 o 5 2 1 139.20 372.57 84.00 o 6 2 1 13811.07 13101.08 513.40 o 7 2 1 4508.43 4303.22 303.47 o 8 2 1 4445.00 4754.16 323.73 o 9 2 1 7309.41 7387.52 409.77 o 10 2 1 8688.25 8919.03 468.77 o 11 2 1 3873.90 3983.20 308.85 o 12 2 1 89689.08 90888.55 1416.39 o 13 2 1 659.77 1036.01 235.03 o 14 2 1 6435.44 6184.62 503.36 o 15 2 1 746.63 504.95 219.57 o 16 2 1 59.61 324.08 176.90 o 17 2 1 4924.71 5036.78 581.13 o 18 2 1 35968.85 32626.78 1830.56 o 19 2 1 1254.72 617.81 230.88 o 20 2 1 7735.82 7031.89 688.04 o 21 2 1 487.22 524.08 242.35 o 22 2 1 3490.81 4409.04 510.78 o 23 2 1 1792.70 2070.43 397.40 o 24 2 1 4053.94 4191.04 630.29 o 25 2 1 1156.28 611.19 427.85 o 26 2 1 4749.26 4700.87 767.40 o 27 2 1 206.56 576.45 416.44 o -27 3 1 5129.66 5291.34 953.10 o -26 3 1 5076.88 3927.05 645.81 o -25 3 1 18162.53 18826.41 1536.24 o -24 3 1 153.38 650.31 389.61 o -23 3 1 5742.39 4738.37 722.38 o -22 3 1 1340.20 1021.82 369.05 o -21 3 1 2437.07 1748.37 324.54 o -20 3 1 20619.37 20907.31 1245.75 o -19 3 1 32885.29 35904.46 1545.88 o -18 3 1 1621.26 1375.83 274.48 o -17 3 1 17002.72 16712.58 916.19 o -16 3 1 69.73 12.06 161.36 o -15 3 1 1745.09 2499.45 288.35 o -14 3 1 8966.58 9468.50 575.15 o -13 3 1 26762.89 24864.51 920.39 o -12 3 1 14933.07 15487.26 717.57 o -11 3 1 8827.54 9543.83 548.07 o -10 3 1 14251.48 13864.57 634.19 o -9 3 1 26123.30 25638.76 788.81 o -8 3 1 170.35 137.57 92.63 o -7 3 1 57103.06 55857.40 1003.46 o -6 3 1 5284.32 5436.53 336.97 o -5 3 1 33689.93 35649.74 707.62 o -4 3 1 16596.41 14671.14 647.25 o -3 3 1 29825.73 29570.47 752.95 o -2 3 1 32404.69 30196.46 1218.13 o -1 3 1 47059.40 46798.10 681.50 o 0 3 1 4012.95 3811.40 279.63 o 1 3 1 62724.55 63656.95 1008.09 o 2 3 1 15910.41 14599.85 508.81 o 3 3 1 61252.74 59548.17 1918.54 o 4 3 1 7437.24 7236.60 452.29 o 5 3 1 9550.82 9793.87 471.78 o 6 3 1 32355.87 32253.91 959.02 o 7 3 1 31567.46 32271.02 765.61 o 8 3 1 3102.83 3285.34 285.33 o 9 3 1 149727.67 149030.66 1961.11 o 10 3 1 9039.89 9578.08 532.40 o 11 3 1 2050.16 2481.67 282.00 o 12 3 1 5241.17 5072.12 396.66 o 13 3 1 843.02 783.47 169.03 o 14 3 1 6855.30 7273.24 493.09 o 15 3 1 68822.48 68830.20 1558.98 o 16 3 1 0.37 -24.59 187.29 o 17 3 1 11408.59 10073.93 855.78 o 18 3 1 2099.65 1469.96 429.17 o 19 3 1 1850.87 2105.21 570.70 o 20 3 1 541.94 800.69 285.14 o 21 3 1 16351.74 15202.34 1058.07 o 22 3 1 17.75 -126.52 300.29 o 23 3 1 4609.07 5436.28 568.69 o 24 3 1 10.41 166.49 368.30 o 25 3 1 8721.55 10775.22 1127.97 o 26 3 1 1775.18 1939.81 762.05 o -26 4 1 6513.49 4417.61 822.52 o -25 4 1 2252.35 2121.79 669.03 o -24 4 1 170.08 -329.26 406.20 o -23 4 1 12770.43 12157.42 1412.27 o -22 4 1 21302.33 20096.31 1791.21 o 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