# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _exptl_crystal_F_000 2448.00 _reflns_d_resolution_high 0.7475 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.3945 _cell_length_b 8.0685 _cell_length_c 20.5052 _cell_angle_alpha 90.000 _cell_angle_beta 90.530 _cell_angle_gamma 90.000 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 2 0 0 31864.00 36401.21 1377.17 o 4 0 0 30075.35 31461.06 984.55 o 6 0 0 130998.59 143833.28 4325.40 o 8 0 0 78554.85 78739.63 2425.07 o 10 0 0 12283.33 12445.11 565.14 o 12 0 0 143002.80 147614.81 4524.14 o 14 0 0 10337.73 9358.23 1794.95 o 16 0 0 2318.72 2608.21 734.08 o 18 0 0 16263.92 12627.37 1452.20 o 1 1 0 37248.61 37571.91 757.25 o 2 1 0 1.31 34.56 27.30 o 3 1 0 30672.99 25648.99 594.17 o 4 1 0 5.13 38.24 63.08 o 5 1 0 4578.38 4842.09 245.51 o 6 1 0 69472.88 69629.08 1508.95 o 7 1 0 38563.94 39747.76 951.91 o 8 1 0 110.33 245.92 111.27 o 9 1 0 1418.27 2122.99 158.88 o 10 1 0 12368.36 12040.17 438.34 o 11 1 0 37.23 -182.84 182.84 o 12 1 0 9384.10 10819.66 475.40 o 13 1 0 29870.99 29136.42 901.17 o 14 1 0 3116.13 2604.02 469.04 o 15 1 0 2309.29 2368.78 477.58 o 16 1 0 283.98 623.11 449.39 o 17 1 0 40.87 383.26 480.72 o 18 1 0 23238.04 20426.70 1114.04 o 19 1 0 6602.32 6463.09 727.74 o 0 2 0 17435.79 13379.32 485.30 o 1 2 0 2467.06 2648.61 165.12 o 2 2 0 62933.48 63428.73 1463.74 o 3 2 0 255642.92 265349.56 5959.57 o 4 2 0 17659.10 17211.01 472.62 o 5 2 0 902.10 1127.49 183.94 o 6 2 0 662059.25 705880.94 17234.63 o 7 2 0 858.86 947.13 189.00 o 8 2 0 7402.03 8716.68 377.40 o 9 2 0 4429.22 4858.06 343.04 o 10 2 0 4125.80 4396.71 326.37 o 11 2 0 6788.76 6908.56 391.83 o 12 2 0 99504.92 97961.46 2557.25 o 13 2 0 2088.84 2385.90 311.04 o 14 2 0 6993.96 7511.56 445.76 o 15 2 0 0.01 437.57 428.10 o 16 2 0 14860.10 12742.83 883.17 o 17 2 0 1403.00 955.35 477.55 o 18 2 0 30727.02 28523.01 2515.59 o 1 3 0 15889.86 15105.54 467.33 o 2 3 0 1601.47 1823.51 154.36 o 3 3 0 233569.11 251770.22 5324.31 o 4 3 0 4346.06 4384.32 279.99 o 5 3 0 20688.42 20932.98 559.07 o 6 3 0 28334.14 28396.24 811.58 o 7 3 0 16839.89 16316.82 559.75 o 8 3 0 4386.74 4145.39 304.09 o 9 3 0 16109.82 15952.21 695.01 o 10 3 0 1651.79 1958.43 429.50 o 11 3 0 10587.81 10101.34 534.40 o 12 3 0 5305.77 5595.53 392.99 o 13 3 0 330.77 617.97 287.39 o 14 3 0 477.43 837.60 304.89 o 15 3 0 3380.46 3856.80 409.71 o 16 3 0 200.36 -355.00 431.53 o 17 3 0 90.41 -199.04 459.89 o 18 3 0 3344.37 3985.38 624.94 o 0 4 0 108724.20 111241.41 3420.80 o 1 4 0 189.61 100.47 199.13 o 2 4 0 4909.81 5952.51 285.30 o 3 4 0 370323.78 381465.78 8057.35 o 4 4 0 51182.50 51049.90 1172.13 o 5 4 0 4613.31 4838.66 259.89 o 6 4 0 1931.99 2404.85 318.82 o 7 4 0 25.87 249.51 238.64 o 8 4 0 4273.90 6142.54 402.13 o 9 4 0 2087.52 3133.20 373.06 o 10 4 0 35956.82 35871.93 1080.84 o 11 4 0 2131.78 1863.19 353.42 o 12 4 0 2172.43 2667.94 383.50 o 13 4 0 1698.89 2244.77 343.06 o 14 4 0 2508.08 2543.39 369.17 o 15 4 0 1849.67 2292.46 366.69 o 16 4 0 3282.89 3597.64 412.52 o 17 4 0 143.06 66.90 470.50 o 1 5 0 7105.90 7703.76 313.78 o 2 5 0 5041.11 5412.64 271.27 o 3 5 0 80475.93 80784.93 1816.42 o 4 5 0 2396.85 2638.52 366.32 o 5 5 0 9774.87 9928.35 377.57 o 6 5 0 291.25 167.35 237.95 o 7 5 0 337.08 301.49 270.15 o 8 5 0 1888.54 2206.10 331.17 o 9 5 0 119285.51 121853.17 3158.83 o 10 5 0 1147.24 1193.63 312.46 o 11 5 0 773.82 1017.39 313.55 o 12 5 0 1289.77 2064.55 470.74 o 13 5 0 7684.84 7690.90 526.02 o 14 5 0 1621.13 1488.43 378.00 o 15 5 0 89048.66 92907.97 3033.63 o 16 5 0 1176.92 1997.04 511.24 o 17 5 0 1521.15 3853.88 1129.78 o 0 6 0 39757.01 36286.95 1288.01 o 1 6 0 1262.22 613.47 235.61 o 2 6 0 21387.54 20247.98 592.26 o 3 6 0 160950.95 161131.56 3511.10 o 4 6 0 3326.60 3227.57 275.42 o 5 6 0 4585.91 4389.61 400.14 o 6 6 0 12248.14 14568.28 632.95 o 7 6 0 51.86 -418.31 418.31 o 8 6 0 12690.64 13549.05 640.80 o 9 6 0 966.06 1181.79 311.58 o 10 6 0 4234.24 4720.89 422.30 o 11 6 0 53.56 178.11 359.09 o 12 6 0 420.90 883.65 719.26 o 13 6 0 4202.52 4093.25 604.01 o 14 6 0 11.77 774.60 365.37 o 15 6 0 21.11 -115.65 367.17 o 16 6 0 3722.95 3959.08 1067.60 o 1 7 0 7413.03 7378.78 559.52 o 2 7 0 5496.37 5006.55 367.58 o 3 7 0 140854.73 134747.19 3430.41 o 4 7 0 3010.39 3054.40 415.20 o 5 7 0 249.55 681.20 440.52 o 6 7 0 5657.65 7097.79 486.70 o 7 7 0 17604.48 17058.87 761.52 o 8 7 0 31.61 402.71 301.90 o 9 7 0 39528.72 39735.77 1382.64 o 10 7 0 236.06 80.23 327.57 o 11 7 0 5290.21 5148.83 622.88 o 12 7 0 7381.96 8159.82 689.56 o 13 7 0 992.66 2207.32 421.05 o 14 7 0 729.61 756.08 635.38 o 0 8 0 69695.90 65765.53 2573.97 o 1 8 0 10376.71 9687.51 533.08 o 2 8 0 536.21 136.01 264.42 o 3 8 0 12950.76 13564.91 726.19 o 4 8 0 5492.63 6290.52 793.37 o 5 8 0 34.94 -395.79 395.79 o 6 8 0 25575.72 24720.43 1158.38 o 7 8 0 554.93 112.02 449.66 o 8 8 0 997.81 1447.82 848.78 o 9 8 0 1087.74 666.59 451.74 o 10 8 0 2182.94 2447.16 640.54 o 11 8 0 102.88 1743.70 481.33 o 12 8 0 2.37 205.20 510.24 o 1 9 0 4529.23 4549.50 391.92 o 2 9 0 21.39 325.90 359.14 o 3 9 0 15080.59 14869.08 1537.73 o 4 9 0 164.11 91.76 392.30 o 5 9 0 17794.55 16500.74 980.60 o 6 9 0 1391.35 1862.78 502.64 o 7 9 0 22.24 191.52 933.41 o 8 9 0 93.30 176.59 509.63 o 9 9 0 14110.38 14417.13 939.42 o 10 9 0 108.72 -784.92 1025.44 o 0 10 0 71874.30 66010.18 5403.82 o 1 10 0 4008.90 3419.61 866.58 o 2 10 0 53.14 1020.57 836.91 o 3 10 0 853.59 384.48 769.93 o 4 10 0 746.23 578.54 550.12 o 5 10 0 2.56 231.33 521.70 o 6 10 0 416.69 632.29 871.92 o 7 10 0 62.94 682.31 1158.69 o -19 0 1 571.58 -69.08 827.87 o -17 0 1 6343.06 5160.23 890.39 o -15 0 1 237.05 504.14 1018.75 o -13 0 1 10797.36 11561.16 999.30 o -11 0 1 248055.75 251341.61 7567.06 o -9 0 1 5595.60 5984.68 417.69 o -7 0 1 6006.03 6108.85 311.75 o -5 0 1 151703.89 167979.63 5019.56 o -3 0 1 4603.30 4413.41 327.88 o -1 0 1 279.82 -14.94 14.94 o 1 0 1 1.00 -21.22 21.22 o 3 0 1 103.20 67.12 81.18 o 5 0 1 5234.79 6030.15 288.95 o 7 0 1 199843.59 209563.94 6279.84 o 9 0 1 267.40 284.39 185.71 o 11 0 1 4327.72 4425.70 340.86 o 13 0 1 79516.18 81107.00 3834.22 o 15 0 1 3535.92 1838.93 1019.81 o 17 0 1 5056.30 5629.58 2161.95 o 19 0 1 1328.26 2450.41 878.49 o -19 1 1 143.58 -488.20 488.20 o -18 1 1 217.72 228.38 501.74 o -17 1 1 7529.16 7721.18 698.63 o -16 1 1 615.22 1114.95 481.88 o -15 1 1 957.65 1177.75 452.12 o -14 1 1 2814.42 2951.39 483.30 o -13 1 1 1349.52 1461.91 279.52 o -12 1 1 452.90 531.38 246.09 o -11 1 1 59125.66 56978.43 1397.97 o -10 1 1 347.31 518.98 147.50 o -9 1 1 9832.81 9897.26 356.65 o -8 1 1 26907.88 26989.77 642.83 o -7 1 1 2320.93 2747.57 149.16 o -6 1 1 375.36 450.40 90.86 o -5 1 1 57181.95 60180.23 1503.96 o -4 1 1 1935.00 2095.45 176.83 o -3 1 1 3415.95 3935.04 154.41 o -2 1 1 1186.13 586.11 89.29 o -1 1 1 590.94 771.26 40.56 o 0 1 1 26.52 16.80 32.61 o 1 1 1 58.12 -128.95 128.95 o 2 1 1 328.43 270.25 49.73 o 3 1 1 2327.82 2838.88 137.13 o 4 1 1 58179.38 63487.18 1474.67 o 5 1 1 16.94 180.15 85.45 o 6 1 1 34.46 -79.54 79.54 o 7 1 1 501063.53 524859.63 11032.49 o 8 1 1 506.73 649.12 117.84 o 9 1 1 2220.55 2300.56 207.17 o 10 1 1 1838.37 2475.89 184.75 o 11 1 1 502.91 825.67 204.08 o 12 1 1 9.34 272.04 235.80 o 13 1 1 409.45 460.85 251.61 o 14 1 1 105.21 251.72 296.16 o 15 1 1 3881.10 4518.87 545.82 o 16 1 1 307.60 324.91 426.37 o 17 1 1 559.51 893.33 509.22 o 18 1 1 1126.59 1250.79 503.02 o 19 1 1 1766.82 2892.58 600.29 o -18 2 1 52.91 176.92 495.68 o -17 2 1 6246.10 6852.65 694.84 o -16 2 1 802.75 800.73 470.97 o -15 2 1 556.67 145.50 428.49 o -14 2 1 83400.36 80715.23 2173.94 o -13 2 1 382.51 806.08 264.69 o -12 2 1 4.16 338.60 355.77 o -11 2 1 126189.63 125970.32 3221.77 o -10 2 1 103.30 -34.20 223.76 o -9 2 1 1704.48 1841.02 249.35 o -8 2 1 4672.47 5710.62 354.67 o -7 2 1 327.71 392.83 185.23 o -6 2 1 6975.19 8543.22 742.14 o -5 2 1 49098.39 47642.24 1130.52 o -4 2 1 66.63 178.74 126.13 o -3 2 1 5137.52 5514.61 200.30 o -2 2 1 256291.56 278417.84 5858.09 o -1 2 1 892.22 777.75 97.82 o 0 2 1 1721.90 1805.34 132.02 o 1 2 1 33.77 -16.98 143.00 o 2 2 1 707.27 691.71 147.48 o 3 2 1 1192.58 992.68 150.80 o 4 2 1 59512.15 62994.49 1488.54 o 5 2 1 10809.79 10056.58 323.05 o 6 2 1 139.40 757.33 144.03 o 7 2 1 101061.37 102685.65 2596.90 o 8 2 1 0.67 155.72 146.83 o 9 2 1 789.46 928.03 177.39 o 10 2 1 261286.20 271801.13 6228.56 o 11 2 1 963.95 1001.15 283.81 o 12 2 1 2419.62 2823.40 311.38 o 13 2 1 51609.68 50752.35 1425.02 o 14 2 1 1956.05 2520.17 326.33 o 15 2 1 1433.50 1110.80 349.28 o 16 2 1 1806.59 1858.17 502.13 o 17 2 1 3.17 225.19 440.16 o 18 2 1 5849.43 6457.69 696.01 o -18 3 1 1185.02 1162.41 526.98 o -17 3 1 7898.99 9846.65 782.39 o -16 3 1 21.41 98.37 463.66 o -15 3 1 1314.16 1775.38 332.91 o -14 3 1 670.02 568.62 295.82 o -13 3 1 5751.38 5379.79 404.47 o -12 3 1 2736.93 2361.25 406.08 o -11 3 1 14972.12 15613.43 612.24 o -10 3 1 6771.70 6984.67 408.46 o -9 3 1 289.31 428.20 270.09 o -8 3 1 50618.71 48874.77 1996.44 o -7 3 1 956.29 1276.03 232.54 o -6 3 1 3393.55 3699.98 262.22 o -5 3 1 342928.41 348293.00 8463.08 o -4 3 1 7957.39 8314.29 329.35 o -3 3 1 13833.74 13387.03 369.69 o -2 3 1 30037.43 31277.42 736.97 o -1 3 1 6968.66 6831.75 240.08 o 0 3 1 1030.38 1095.85 133.33 o 1 3 1 287432.63 280843.78 5942.48 o 2 3 1 2824.81 2993.60 238.86 o 3 3 1 4700.24 5006.40 199.75 o 4 3 1 164016.30 168065.61 3578.99 o 5 3 1 5607.13 6012.17 275.85 o 6 3 1 1429.14 1719.82 209.91 o 7 3 1 3175.65 4026.22 248.06 o 8 3 1 128.33 453.29 174.03 o 9 3 1 2078.25 2365.58 286.45 o 10 3 1 40274.13 39815.82 1150.41 o 11 3 1 2055.16 2265.01 314.20 o 12 3 1 5281.57 5433.62 544.84 o 13 3 1 59526.78 58306.73 1626.30 o 14 3 1 502.37 299.53 285.87 o 15 3 1 88.53 -6.30 282.35 o 16 3 1 39.23 65.20 416.34 o 17 3 1 2595.08 1937.46 521.87 o 18 3 1 28.99 587.01 498.34 o -17 4 1 3599.88 2348.74 792.76 o -16 4 1 5537.05 6420.10 535.78 o -15 4 1 1107.46 893.24 375.89 o -14 4 1 8990.94 10018.54 546.86 o -13 4 1 1261.53 667.84 378.72 o -12 4 1 518.57 639.67 307.32 o -11 4 1 784.70 674.38 288.69 o -10 4 1 491.01 843.77 336.10 o -9 4 1 341.24 194.49 275.58 o -8 4 1 402792.00 419472.94 12595.49 o -7 4 1 3983.03 4551.84 429.19 o -6 4 1 8793.93 8966.80 506.47 o -5 4 1 2868.95 3663.21 302.14 o -4 4 1 316.34 464.90 160.32 o -3 4 1 7273.43 8089.00 307.41 o -2 4 1 64405.56 67871.81 1524.56 o -1 4 1 12817.25 11788.05 364.98 o 0 4 1 5370.09 5402.12 273.48 o 1 4 1 761.52 826.79 172.30 o 2 4 1 1013.92 913.13 191.36 o 3 4 1 20.71 235.08 170.71 o 4 4 1 247350.92 258442.48 5479.23 o 5 4 1 845.31 562.95 193.24 o 6 4 1 10742.26 11560.69 439.51 o 7 4 1 41.85 275.76 226.09 o 8 4 1 13799.46 13945.31 492.15 o 9 4 1 343.62 317.05 311.46 o 10 4 1 20634.09 20348.48 722.24 o 11 4 1 871.32 1311.80 298.54 o 12 4 1 6959.54 6801.40 485.74 o 13 4 1 6587.55 7229.17 519.80 o 14 4 1 3431.42 3581.60 396.89 o 15 4 1 1892.78 1941.78 355.92 o 16 4 1 36747.63 38332.70 1214.21 o 17 4 1 249.07 734.45 483.26 o -17 5 1 2398.58 3631.23 599.81 o -16 5 1 2338.36 3251.75 471.90 o -15 5 1 3377.19 5635.27 864.40 o -14 5 1 474.51 1346.76 363.04 o -13 5 1 9325.37 9560.37 578.49 o -12 5 1 379.46 259.64 307.47 o -11 5 1 25143.64 25840.12 1127.59 o -10 5 1 0.08 -9.14 268.94 o -9 5 1 8133.87 8709.95 620.83 o -8 5 1 44144.93 45771.71 1332.23 o -7 5 1 21005.75 20000.13 721.09 o -6 5 1 1723.78 1495.09 336.21 o -5 5 1 29111.17 28999.45 759.32 o -4 5 1 719.90 734.04 322.57 o -3 5 1 1579.80 1601.20 255.71 o -2 5 1 17700.18 17433.36 509.97 o -1 5 1 2542.96 2636.76 281.94 o 0 5 1 15.57 -154.59 154.59 o 1 5 1 39228.20 35916.82 880.22 o 2 5 1 200.31 313.64 237.27 o 3 5 1 4773.82 5133.92 303.04 o 4 5 1 115699.44 116352.76 2559.31 o 5 5 1 1156.36 1083.26 196.54 o 6 5 1 32.51 148.90 229.69 o 7 5 1 19214.63 20167.89 662.43 o 8 5 1 1401.87 1495.00 311.76 o 9 5 1 347.55 811.76 368.86 o 10 5 1 51050.82 48650.16 1407.56 o 11 5 1 1751.45 1763.59 331.87 o 12 5 1 3003.29 3365.55 400.78 o 13 5 1 4178.62 4985.78 721.61 o 14 5 1 566.88 493.08 347.70 o 15 5 1 663.89 1654.31 494.89 o 16 5 1 290.90 426.36 379.63 o 17 5 1 792.18 1830.80 1227.57 o -15 6 1 5.21 216.13 357.94 o -14 6 1 29404.00 30729.97 1064.72 o -13 6 1 92.54 297.04 304.96 o -12 6 1 696.40 696.93 334.73 o -11 6 1 9853.58 10487.78 644.02 o -10 6 1 743.63 960.27 325.05 o -9 6 1 5641.99 6520.00 545.74 o -8 6 1 43324.65 44808.14 1335.37 o -7 6 1 2528.96 2348.31 392.92 o -6 6 1 630.00 567.79 323.80 o -5 6 1 26009.40 24584.33 848.34 o -4 6 1 0.15 -205.03 205.03 o -3 6 1 3273.54 3440.47 490.12 o -2 6 1 12229.75 12723.76 440.67 o -1 6 1 4107.86 4087.48 395.50 o 0 6 1 19163.49 17021.42 518.89 o 1 6 1 3198.84 3350.13 249.28 o 2 6 1 8313.17 8814.44 365.23 o 3 6 1 2668.15 2602.04 298.46 o 4 6 1 1774.74 1872.57 241.82 o 5 6 1 465.37 710.13 390.97 o 6 6 1 7500.60 8125.95 459.50 o 7 6 1 15649.51 17649.33 995.31 o 8 6 1 9.38 -108.59 289.96 o 9 6 1 7950.38 8297.58 486.87 o 10 6 1 60494.62 60990.09 1907.60 o 11 6 1 3043.07 3067.13 426.58 o 12 6 1 263.26 425.00 345.80 o 13 6 1 8885.43 9407.54 1186.10 o 14 6 1 27.37 152.74 360.25 o 15 6 1 1398.50 2148.47 437.32 o -14 7 1 685.86 1116.40 380.49 o -13 7 1 0.07 -134.96 368.48 o -12 7 1 71.10 929.48 729.02 o -11 7 1 73.37 201.39 411.65 o -10 7 1 1018.08 1858.95 1353.14 o -9 7 1 13.58 247.41 388.36 o -8 7 1 19883.46 20172.04 1024.76 o -7 7 1 961.57 915.16 407.69 o -6 7 1 5804.12 6351.70 1010.68 o -5 7 1 19519.69 20177.14 975.98 o -4 7 1 2248.58 2406.34 388.57 o -3 7 1 3193.21 3614.52 642.53 o -2 7 1 3356.25 3478.92 462.68 o -1 7 1 14496.28 14017.87 578.52 o 0 7 1 4.90 -260.34 260.34 o 1 7 1 14484.25 14427.71 586.76 o 2 7 1 1803.28 1771.19 275.64 o 3 7 1 7291.60 7045.16 376.28 o 4 7 1 26585.97 26961.46 911.94 o 5 7 1 18644.43 17718.88 691.31 o 6 7 1 2122.27 2212.76 347.44 o 7 7 1 10506.75 10653.16 607.21 o 8 7 1 2267.48 2332.48 386.94 o 9 7 1 623.32 472.72 339.45 o 10 7 1 15857.75 16568.42 801.78 o 11 7 1 2270.02 3203.16 468.32 o 12 7 1 181.83 -44.07 398.62 o 13 7 1 935.80 1857.27 746.49 o 14 7 1 29.02 803.82 350.08 o -12 8 1 6929.57 6881.88 746.49 o -11 8 1 26408.52 27691.18 1396.31 o -10 8 1 8628.11 7907.10 693.77 o -9 8 1 394.67 -18.21 473.18 o -8 8 1 403.84 260.54 402.03 o -7 8 1 121.34 219.91 1825.28 o -6 8 1 5755.36 6344.43 1009.80 o -5 8 1 21653.06 20616.25 1036.22 o -4 8 1 2728.07 3079.15 497.27 o -3 8 1 12.98 -336.13 336.13 o -2 8 1 6252.81 6285.58 420.49 o -1 8 1 59.86 -276.25 276.25 o 0 8 1 226.77 146.45 423.35 o 1 8 1 4016.02 3641.86 358.21 o 2 8 1 2707.28 2805.49 335.46 o 3 8 1 90.99 111.77 364.25 o 4 8 1 5610.79 5022.94 567.05 o 5 8 1 35.21 301.00 389.19 o 6 8 1 536.58 475.40 424.85 o 7 8 1 23804.21 23719.99 2054.06 o 8 8 1 6.70 811.26 473.66 o 9 8 1 344.09 404.26 435.54 o 10 8 1 11256.36 11753.68 1260.39 o 11 8 1 425.68 662.31 520.90 o 12 8 1 5524.29 7011.78 780.28 o -10 9 1 15.42 -432.30 432.30 o -9 9 1 170.71 560.84 481.79 o -8 9 1 4019.51 4038.53 594.09 o -7 9 1 1044.38 581.53 1082.46 o -6 9 1 4861.72 4949.10 593.79 o -5 9 1 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