# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' (I) in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 602.78 _exptl_crystal_F_000 2184.00 _reflns_d_resolution_high 0.7497 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 20.0310 _cell_length_b 10.2199 _cell_length_c 20.0399 _cell_angle_alpha 90.000 _cell_angle_beta 96.303 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 3 0 0 2595.03 2674.99 183.27 o 4 0 0 155641.38 153860.95 3264.79 o 5 0 0 18595.15 20019.83 570.34 o 6 0 0 317086.97 332466.13 2485.74 o 7 0 0 1932.58 2260.00 263.10 o 8 0 0 41125.29 41052.39 578.23 o 9 0 0 17210.23 17996.19 414.00 o 10 0 0 235804.97 234034.94 1907.79 o 11 0 0 56941.12 62044.26 733.07 o 12 0 0 43312.30 45094.99 659.22 o 13 0 0 211.47 837.84 397.95 o 14 0 0 56370.01 57160.00 1200.79 o 15 0 0 10545.97 10834.00 449.33 o 16 0 0 52623.29 53199.13 1383.16 o 17 0 0 3259.29 4308.87 339.32 o 18 0 0 901.17 618.72 362.03 o 19 0 0 8701.87 9175.22 534.80 o 20 0 0 33314.72 34770.71 834.65 o 21 0 0 19018.69 20113.57 1660.04 o 22 0 0 4719.23 5453.72 849.33 o 23 0 0 373.66 785.25 791.06 o 24 0 0 1240.18 613.67 785.26 o 2 1 0 3834.96 3871.71 171.80 o 3 1 0 17611.21 17958.60 338.49 o 4 1 0 8905.64 9525.58 334.40 o 5 1 0 3748.02 3469.40 184.05 o 6 1 0 400.37 479.77 218.77 o 7 1 0 112.80 59.79 185.76 o 8 1 0 4551.58 5345.88 256.61 o 9 1 0 3720.46 3651.58 272.34 o 10 1 0 4.11 212.84 167.01 o 11 1 0 1515.47 1869.84 205.02 o 12 1 0 152.71 239.09 244.11 o 13 1 0 4883.89 4955.41 244.49 o 14 1 0 151.13 -101.45 198.77 o 15 1 0 536.34 360.70 245.68 o 16 1 0 931.18 617.39 248.02 o 17 1 0 4621.24 5149.17 259.85 o 18 1 0 491.39 615.83 252.51 o 19 1 0 1408.96 1449.25 275.29 o 20 1 0 550.47 156.71 303.50 o 21 1 0 365.06 462.42 323.24 o 22 1 0 997.87 1302.03 395.02 o 23 1 0 39.31 -73.42 386.03 o 24 1 0 24.59 -461.54 507.85 o 0 2 0 97681.47 96068.71 1544.60 o 1 2 0 4820.14 5047.00 165.96 o 2 2 0 43729.41 44084.82 859.49 o 3 2 0 7408.09 7099.31 230.14 o 4 2 0 144789.02 137680.36 3314.29 o 5 2 0 1686.52 2302.19 190.10 o 6 2 0 131368.03 127537.02 2299.48 o 7 2 0 10716.86 11094.39 255.62 o 8 2 0 1715.98 1896.13 192.77 o 9 2 0 3467.71 3559.18 187.33 o 10 2 0 135521.03 136809.22 1960.06 o 11 2 0 9006.74 9009.32 258.02 o 12 2 0 17733.08 17254.71 316.98 o 13 2 0 56.57 164.93 196.27 o 14 2 0 35757.34 35998.88 457.79 o 15 2 0 11313.54 11508.47 347.95 o 16 2 0 48228.07 47720.47 1218.59 o 17 2 0 1508.89 1684.85 273.14 o 18 2 0 8.42 -7.70 297.03 o 19 2 0 8969.80 9673.26 462.41 o 20 2 0 40263.52 42313.50 843.51 o 21 2 0 3972.96 3879.01 374.58 o 22 2 0 7036.98 6611.29 424.75 o 23 2 0 431.43 809.73 377.38 o 24 2 0 8479.25 8803.50 475.77 o 25 2 0 3533.08 4040.53 545.75 o 1 3 0 41852.50 41830.87 675.97 o 2 3 0 63.63 250.41 270.44 o 3 3 0 12133.74 12150.97 251.36 o 4 3 0 4363.31 4509.70 321.80 o 5 3 0 64935.37 65507.84 2011.17 o 6 3 0 2762.21 2688.79 268.88 o 7 3 0 10645.62 10616.98 228.60 o 8 3 0 128.92 -33.92 153.05 o 9 3 0 5342.64 4895.03 250.64 o 10 3 0 5808.05 5739.44 194.70 o 11 3 0 21585.25 21774.20 311.05 o 12 3 0 642.95 590.84 184.70 o 13 3 0 1858.54 1741.14 205.06 o 14 3 0 6942.08 7667.61 525.15 o 15 3 0 9447.18 9835.84 376.04 o 16 3 0 9696.11 10108.73 440.94 o 17 3 0 7156.72 7565.59 353.73 o 18 3 0 578.62 525.61 275.87 o 19 3 0 2740.08 3439.86 356.80 o 20 3 0 3814.10 4066.87 543.02 o 21 3 0 6005.24 6341.23 412.08 o 22 3 0 21.98 555.75 323.65 o 23 3 0 86.59 427.20 334.64 o 24 3 0 906.05 1587.56 406.22 o 25 3 0 716.27 702.86 517.63 o 0 4 0 162061.42 158127.69 1620.49 o 1 4 0 5150.64 5517.86 141.14 o 2 4 0 10904.13 10673.99 223.80 o 3 4 0 4522.95 4777.61 208.22 o 4 4 0 91087.20 85742.67 1410.32 o 5 4 0 12250.98 13571.34 613.31 o 6 4 0 69402.50 65579.20 1212.89 o 7 4 0 2908.17 3428.87 201.44 o 8 4 0 6508.27 6184.28 273.55 o 9 4 0 958.64 1205.66 182.18 o 10 4 0 92547.11 90349.09 876.02 o 11 4 0 927.67 978.24 219.32 o 12 4 0 20871.90 21217.54 420.68 o 13 4 0 1896.95 1831.46 263.70 o 14 4 0 12774.06 13085.85 386.17 o 15 4 0 2678.26 3168.41 268.22 o 16 4 0 16497.94 16026.38 590.67 o 17 4 0 1969.05 2116.72 293.31 o 18 4 0 607.08 962.45 269.97 o 19 4 0 1201.48 1666.69 321.66 o 20 4 0 18842.83 18134.27 599.16 o 21 4 0 4205.30 4183.34 427.38 o 22 4 0 6047.65 6074.11 503.39 o 23 4 0 83.44 246.47 339.65 o 24 4 0 1702.08 2122.57 429.88 o 25 4 0 1965.24 1556.06 855.08 o 1 5 0 78680.27 79419.12 1063.47 o 2 5 0 1852.07 1919.54 120.31 o 3 5 0 3413.58 3430.16 185.63 o 4 5 0 1623.83 1494.43 192.76 o 5 5 0 48064.03 43739.41 765.22 o 6 5 0 747.73 989.38 184.42 o 7 5 0 12848.77 12497.28 331.99 o 8 5 0 2325.30 2510.52 215.64 o 9 5 0 20696.92 19506.94 415.92 o 10 5 0 103.08 -129.57 355.82 o 11 5 0 29755.10 30307.13 526.90 o 12 5 0 195.81 55.12 191.94 o 13 5 0 149.12 351.31 197.01 o 14 5 0 1127.81 1203.08 218.97 o 15 5 0 14386.47 13585.63 395.12 o 16 5 0 308.91 561.78 225.20 o 17 5 0 12544.83 12228.44 398.21 o 18 5 0 16.32 -92.89 253.33 o 19 5 0 1420.32 1526.09 320.43 o 20 5 0 723.68 1225.67 324.10 o 21 5 0 10317.20 10017.90 777.87 o 22 5 0 362.76 625.58 346.33 o 23 5 0 612.44 452.90 389.56 o 24 5 0 323.93 929.93 445.98 o 0 6 0 65093.02 66604.05 902.97 o 1 6 0 1400.75 1509.45 134.26 o 2 6 0 8242.83 8850.13 221.99 o 3 6 0 781.79 778.09 151.08 o 4 6 0 19455.03 18993.08 609.40 o 5 6 0 1838.00 1842.62 217.88 o 6 6 0 44484.49 43461.21 649.26 o 7 6 0 34.14 0.90 203.31 o 8 6 0 671.84 585.07 202.69 o 9 6 0 3206.02 2919.88 245.39 o 10 6 0 36112.66 34886.07 817.00 o 11 6 0 1583.56 1779.35 229.39 o 12 6 0 14640.33 14059.83 414.24 o 13 6 0 1899.32 1660.56 268.14 o 14 6 0 8456.13 8990.06 365.52 o 15 6 0 3780.04 3266.14 257.31 o 16 6 0 15547.43 15115.68 416.70 o 17 6 0 397.95 26.32 241.57 o 18 6 0 11.92 218.19 323.12 o 19 6 0 3176.63 2762.69 467.13 o 20 6 0 5912.80 6852.72 935.40 o 21 6 0 1676.12 1212.05 435.33 o 22 6 0 3446.70 3678.28 424.43 o 23 6 0 545.69 1078.87 847.25 o 1 7 0 42775.18 43200.73 511.59 o 2 7 0 32.78 154.41 160.58 o 3 7 0 2803.51 2811.72 213.04 o 4 7 0 88.16 -27.73 187.38 o 5 7 0 52308.77 49687.23 635.39 o 6 7 0 35.22 43.75 215.19 o 7 7 0 9334.56 9595.56 348.05 o 8 7 0 19.23 328.23 228.25 o 9 7 0 20501.03 19409.31 620.89 o 10 7 0 2014.86 2081.22 247.06 o 11 7 0 32226.08 31131.67 700.32 o 12 7 0 893.50 534.32 224.28 o 13 7 0 17.41 -206.66 211.67 o 14 7 0 643.83 822.75 229.08 o 15 7 0 22102.28 21743.80 807.46 o 16 7 0 343.07 809.30 307.48 o 17 7 0 7359.15 7283.83 623.36 o 18 7 0 69.99 127.28 277.85 o 19 7 0 5898.91 6173.73 515.55 o 20 7 0 1877.62 1959.94 392.27 o 21 7 0 9509.61 10711.68 556.77 o 22 7 0 606.69 222.39 395.28 o 0 8 0 7735.95 7781.81 756.36 o 1 8 0 93.28 139.78 422.22 o 2 8 0 2278.74 2723.27 311.30 o 3 8 0 358.81 605.76 225.10 o 4 8 0 1974.97 1428.97 226.79 o 5 8 0 28.66 100.29 212.39 o 6 8 0 3943.13 4377.44 377.08 o 7 8 0 328.87 514.06 241.41 o 8 8 0 94.88 126.54 244.05 o 9 8 0 888.60 829.01 242.77 o 10 8 0 4495.06 4166.99 374.23 o 11 8 0 65.11 -232.01 232.01 o 12 8 0 242.90 77.86 250.47 o 13 8 0 141.60 -178.57 255.74 o 14 8 0 1789.91 1437.73 275.02 o 15 8 0 109.36 -249.97 249.97 o 16 8 0 627.13 962.74 257.86 o 17 8 0 544.90 545.00 282.56 o 18 8 0 135.79 139.49 304.65 o 19 8 0 623.74 1391.57 431.96 o 20 8 0 733.99 1221.17 513.81 o 21 8 0 46.92 -151.10 447.44 o 1 9 0 61755.85 57924.63 1637.67 o 2 9 0 50.01 246.20 382.44 o 3 9 0 2817.44 3212.07 251.71 o 4 9 0 4114.12 4193.90 295.90 o 5 9 0 70499.84 69071.47 945.26 o 6 9 0 254.66 276.20 214.14 o 7 9 0 10693.33 10478.09 362.18 o 8 9 0 1579.61 2013.38 272.60 o 9 9 0 29866.04 27241.48 796.45 o 10 9 0 5242.81 5310.85 343.93 o 11 9 0 40506.53 38231.64 798.53 o 12 9 0 437.76 1093.73 368.50 o 13 9 0 14.62 -266.31 266.31 o 14 9 0 5255.55 5196.98 352.60 o 15 9 0 20155.59 21488.28 592.08 o 16 9 0 5818.01 5382.54 357.25 o 17 9 0 6649.04 7728.94 790.56 o 18 9 0 489.38 498.08 356.05 o 19 9 0 4173.01 4735.32 490.42 o 0 10 0 1217.88 657.30 540.96 o 1 10 0 1831.82 1118.30 388.69 o 2 10 0 60.29 -311.22 449.33 o 3 10 0 2454.66 2505.61 486.08 o 4 10 0 10.61 -99.93 248.98 o 5 10 0 1.14 344.74 282.50 o 6 10 0 1.36 -250.32 295.50 o 7 10 0 1064.95 1144.32 302.41 o 8 10 0 1.15 209.12 248.42 o 9 10 0 2225.94 1298.94 307.83 o 10 10 0 4.25 -249.82 249.82 o 11 10 0 480.57 696.86 289.87 o 12 10 0 278.33 584.20 294.99 o 13 10 0 1121.40 898.91 324.11 o 14 10 0 14.23 257.12 317.48 o 15 10 0 80.85 30.69 347.67 o 16 10 0 71.97 526.09 339.58 o 17 10 0 186.25 179.43 344.94 o 18 10 0 16.21 202.32 370.61 o 1 11 0 29057.13 28247.35 2463.78 o 2 11 0 28.20 -112.09 939.38 o 3 11 0 2811.66 2009.01 567.16 o 4 11 0 23.89 596.84 488.42 o 5 11 0 39941.59 40517.78 1940.41 o 6 11 0 425.32 977.34 293.56 o 7 11 0 4999.55 5520.49 418.39 o 8 11 0 141.23 -23.36 331.08 o 9 11 0 17782.80 17412.76 625.09 o 10 11 0 1360.98 1698.87 317.32 o 11 11 0 15150.36 15176.16 479.27 o 12 11 0 260.87 211.52 408.83 o 13 11 0 628.03 980.27 323.46 o 14 11 0 1608.35 1164.53 350.99 o 15 11 0 14311.69 14283.85 562.70 o 0 12 0 7198.15 6824.08 858.10 o 1 12 0 443.41 509.95 421.34 o 2 12 0 72.07 -136.63 439.89 o 3 12 0 634.53 -464.70 464.70 o 4 12 0 3475.63 2814.09 562.62 o 5 12 0 0.53 -204.14 687.81 o 6 12 0 3304.43 2687.97 635.59 o 7 12 0 140.51 -371.70 371.70 o 8 12 0 344.79 550.60 351.35 o 9 12 0 126.62 -165.33 353.01 o 10 12 0 2039.35 2358.30 401.82 o 11 12 0 571.36 547.28 380.85 o 12 12 0 96.07 698.16 401.85 o 1 13 0 13008.41 13733.84 852.85 o 2 13 0 10.54 -108.57 657.27 o 3 13 0 468.93 186.90 547.39 o 4 13 0 600.54 414.81 558.29 o 5 13 0 12545.81 11566.93 862.21 o 6 13 0 399.19 -39.55 584.03 o 7 13 0 3004.82 2669.38 659.62 o -23 1 1 1227.13 422.67 519.84 o -22 1 1 3084.13 3023.73 343.97 o -21 1 1 25897.75 28845.93 967.43 o -20 1 1 5961.30 7356.05 397.76 o -19 1 1 11283.62 12286.80 457.69 o -18 1 1 169.44 564.48 209.68 o -17 1 1 26003.72 26922.11 696.17 o -16 1 1 27190.43 27536.44 433.50 o -15 1 1 61460.95 62030.71 588.33 o -14 1 1 11866.74 12078.73 336.19 o -13 1 1 51.12 -192.48 192.48 o -12 1 1 9988.07 10599.88 266.08 o -11 1 1 113850.37 113996.60 1133.12 o -10 1 1 99761.38 97594.13 1116.53 o -9 1 1 69400.90 69848.47 765.28 o -8 1 1 230.44 97.68 143.25 o -7 1 1 41981.95 41488.65 966.74 o -6 1 1 100519.24 99995.78 1571.16 o -5 1 1 201099.44 206638.95 2964.46 o -4 1 1 113259.16 114126.44 1959.80 o -3 1 1 2962.79 3220.14 169.84 o -2 1 1 39990.66 39360.44 534.91 o 1 1 1 56132.52 55522.09 1802.88 o 2 1 1 11610.92 12029.50 190.74 o 3 1 1 6346.41 6716.94 242.03 o 4 1 1 331940.38 343963.16 2898.39 o 5 1 1 68628.27 70807.24 797.62 o 6 1 1 124523.46 127755.80 1482.32 o 7 1 1 1386.38 1765.82 177.03 o 8 1 1 50320.87 53410.18 598.53 o 9 1 1 20297.93 21269.16 318.59 o 10 1 1 209218.02 212212.44 2896.73 o 11 1 1 5089.90 5481.81 247.94 o 12 1 1 15352.35 16510.97 488.21 o 13 1 1 193.60 -118.19 236.34 o 14 1 1 89794.52 90751.20 792.50 o 15 1 1 2196.04 2296.25 232.59 o 16 1 1 74669.11 76522.98 1252.18 o 17 1 1 377.94 723.24 253.04 o 18 1 1 1905.39 2180.56 279.56 o 19 1 1 168.51 666.86 362.58 o 20 1 1 38067.99 38452.05 780.72 o 21 1 1 59.60 466.83 339.99 o 22 1 1 4291.79 4646.24 484.82 o 23 1 1 589.55 1027.78 361.59 o 24 1 1 11809.29 11850.34 817.46 o 25 1 1 1043.56 1111.93 930.68 o -25 2 1 65.55 181.36 1810.41 o -24 2 1 13.05 297.62 476.06 o -23 2 1 69.82 32.31 333.45 o -22 2 1 57.55 330.26 311.15 o -21 2 1 140.25 586.54 319.54 o -20 2 1 448.56 400.08 324.30 o -19 2 1 22.29 -70.27 411.57 o -18 2 1 46.01 371.01 248.12 o -17 2 1 418.67 485.09 269.71 o -16 2 1 1130.10 815.71 235.57 o -15 2 1 1039.51 800.75 219.40 o -14 2 1 6264.59 6092.03 244.92 o -13 2 1 3501.76 4001.55 216.64 o -12 2 1 103.57 127.24 225.48 o -11 2 1 2260.80 2575.11 269.57 o -10 2 1 8912.94 8698.01 269.16 o -9 2 1 3049.75 3068.77 169.12 o -8 2 1 124.14 -0.94 214.63 o -7 2 1 105.45 275.35 117.71 o -6 2 1 5214.45 5187.98 147.50 o -5 2 1 9433.01 9731.50 364.83 o -4 2 1 6481.82 6146.74 204.60 o -3 2 1 39501.00 39226.63 335.66 o -2 2 1 43794.60 46236.09 329.25 o -1 2 1 2489.11 2857.85 157.51 o 0 2 1 6089.35 6375.84 298.52 o 1 2 1 803.58 965.69 132.93 o 2 2 1 13549.54 13372.00 233.44 o 3 2 1 17147.65 18246.71 553.79 o 4 2 1 39541.14 40996.01 708.21 o 5 2 1 28687.43 30119.60 706.43 o 6 2 1 2095.37 2174.10 153.62 o 7 2 1 1290.86 1493.31 154.20 o 8 2 1 3870.00 4155.34 195.04 o 9 2 1 15939.65 17340.14 437.32 o 10 2 1 4895.97 4966.39 224.89 o 11 2 1 10277.49 10351.67 266.96 o 12 2 1 658.95 693.83 195.86 o 13 2 1 484.34 508.46 199.68 o 14 2 1 2876.18 2393.46 226.73 o 15 2 1 5716.23 5555.93 278.58 o 16 2 1 250.95 137.73 221.53 o 17 2 1 952.20 585.49 320.67 o 18 2 1 1761.85 2038.07 352.85 o 19 2 1 2285.77 2169.44 360.61 o 20 2 1 203.22 132.84 371.50 o 21 2 1 1292.08 1443.91 407.62 o 22 2 1 6.37 -125.79 497.43 o 23 2 1 357.86 1119.21 364.52 o 24 2 1 210.81 697.82 530.65 o 25 2 1 963.94 810.55 509.20 o -25 3 1 9887.65 10306.54 679.51 o -24 3 1 476.39 833.16 666.01 o -23 3 1 9.90 -161.38 370.85 o -22 3 1 4264.74 4572.24 395.47 o -21 3 1 20462.21 20155.58 808.51 o -20 3 1 11079.67 11365.40 492.17 o -19 3 1 9876.79 10172.43 423.60 o -18 3 1 1240.58 1035.00 333.56 o -17 3 1 2912.45 2673.76 284.83 o -16 3 1 24335.04 24954.19 750.84 o -15 3 1 35716.03 36245.03 579.97 o -14 3 1 14348.93 14448.68 392.69 o -13 3 1 1672.92 1772.94 238.08 o -12 3 1 10947.26 10357.34 282.36 o -11 3 1 46604.14 44862.55 484.26 o -10 3 1 44953.28 43851.64 522.33 o -9 3 1 17797.86 17600.17 405.22 o -8 3 1 1469.71 1931.74 272.79 o -7 3 1 21496.04 21072.90 392.71 o -6 3 1 80981.77 78458.89 1522.45 o -5 3 1 56441.63 54256.73 1033.24 o -4 3 1 34981.78 33358.16 755.58 o -3 3 1 4460.77 4852.87 229.25 o -2 3 1 13621.00 13322.67 232.17 o -1 3 1 64751.07 62398.78 916.53 o 0 3 1 114941.70 114250.73 1609.64 o 1 3 1 14784.16 14531.82 397.61 o 2 3 1 425.10 464.67 166.57 o 3 3 1 2322.45 2688.07 209.99 o 4 3 1 84608.13 80582.63 574.16 o 5 3 1 19154.58 19201.18 406.44 o 6 3 1 97970.68 100314.55 1989.99 o 7 3 1 56.81 156.50 148.62 o 8 3 1 7635.70 7278.33 195.94 o 9 3 1 5456.39 5555.10 201.08 o 10 3 1 84852.16 86780.94 1198.99 o 11 3 1 4929.87 5145.58 308.79 o 12 3 1 7050.49 7176.49 271.14 o 13 3 1 312.30 378.05 200.72 o 14 3 1 29912.92 28939.55 649.93 o 15 3 1 3590.49 3184.27 296.47 o 16 3 1 31672.48 29947.43 699.78 o 17 3 1 1331.37 1331.87 319.57 o 18 3 1 3155.40 3750.60 373.05 o 19 3 1 930.42 879.31 487.79 o 20 3 1 29736.15 31519.54 997.38 o 21 3 1 238.60 -182.85 318.88 o 22 3 1 4937.65 4861.29 411.67 o 23 3 1 303.59 -79.80 491.98 o 24 3 1 7416.20 7596.12 459.00 o 25 3 1 148.30 387.94 455.46 o -25 4 1 47.61 1057.39 536.70 o -24 4 1 900.40 685.08 599.12 o -23 4 1 2177.81 3302.62 421.30 o -22 4 1 4889.54 4380.86 419.11 o -21 4 1 1977.76 1911.15 336.61 o -20 4 1 4881.02 4072.30 367.85 o -19 4 1 22.21 -257.75 258.97 o -18 4 1 29.09 32.69 248.28 o -17 4 1 8388.74 8432.29 361.46 o -16 4 1 17708.61 18588.08 728.11 o -15 4 1 2352.57 2925.27 384.91 o -14 4 1 9888.72 10355.21 352.16 o -13 4 1 4001.32 4018.40 319.78 o -12 4 1 9053.58 9104.30 348.20 o -11 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