# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sad in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1043.66 _exptl_crystal_F_000 2288.00 _reflns_d_resolution_high 0.7710 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 15.2539 _cell_length_b 16.0182 _cell_length_c 19.0688 _cell_angle_alpha 90.000 _cell_angle_beta 109.561 _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 14 0 0 5522.16 4847.42 886.33 o 16 0 0 686.10 2065.95 796.09 o 18 0 0 1906.79 3390.62 1708.20 o 3 1 0 28261.59 28152.35 730.58 o 5 1 0 36004.77 35556.01 511.61 o 7 1 0 14783.17 14190.83 172.49 o 9 1 0 6046.00 6881.14 683.28 o 11 1 0 11155.10 12785.71 1021.70 o 13 1 0 5546.72 6230.09 850.88 o 15 1 0 11.71 -492.13 492.13 o 17 1 0 2864.72 3510.78 803.82 o 2 2 0 28551.71 25551.33 305.80 o 4 2 0 6505.14 6175.46 223.74 o 6 2 0 2424.37 2710.36 96.22 o 8 2 0 1068.69 1332.08 92.25 o 10 2 0 1085.84 586.59 576.92 o 12 2 0 0.60 254.62 618.82 o 14 2 0 36.14 177.27 1044.26 o 16 2 0 16.58 -247.58 476.25 o 18 2 0 1.81 818.28 1026.68 o 1 3 0 25024.86 24597.35 390.68 o 3 3 0 14625.93 14656.58 362.94 o 5 3 0 32198.22 31492.05 369.58 o 7 3 0 20099.95 20653.62 237.97 o 9 3 0 5207.76 5593.58 265.51 o 11 3 0 9924.51 8127.87 955.81 o 13 3 0 2285.22 2839.48 728.40 o 15 3 0 571.72 970.13 1205.41 o 17 3 0 1900.27 1273.09 799.31 o 0 4 0 118474.02 119285.78 3053.81 o 2 4 0 8815.83 7696.86 312.48 o 4 4 0 9888.90 9080.47 295.90 o 6 4 0 114800.48 116560.76 1133.65 o 8 4 0 24874.07 24827.82 476.78 o 10 4 0 11147.49 11850.45 215.24 o 12 4 0 13662.67 13386.35 659.11 o 14 4 0 3705.21 4689.49 841.21 o 16 4 0 1397.84 1140.95 750.96 o 18 4 0 1043.24 1505.15 1556.72 o 1 5 0 29848.19 29575.70 591.78 o 3 5 0 2811.53 2973.18 218.50 o 5 5 0 40842.93 43545.67 518.06 o 7 5 0 29908.43 30950.63 555.46 o 9 5 0 118.73 86.11 115.11 o 11 5 0 2663.64 2683.70 149.02 o 13 5 0 793.10 715.83 238.61 o 15 5 0 957.93 1846.79 773.52 o 17 5 0 992.52 2062.73 844.43 o 0 6 0 28710.52 27509.48 901.18 o 2 6 0 229.24 112.29 157.97 o 4 6 0 4974.28 5052.50 228.16 o 6 6 0 19330.57 21025.25 400.79 o 8 6 0 8.73 -52.31 135.63 o 10 6 0 491.33 574.29 130.49 o 12 6 0 1241.20 1288.59 137.78 o 14 6 0 2356.82 1864.16 123.37 o 16 6 0 1386.71 547.91 1215.08 o 1 7 0 65711.20 66875.98 944.55 o 3 7 0 133.82 250.31 220.18 o 5 7 0 16622.13 15481.12 334.53 o 7 7 0 8189.63 8722.17 367.76 o 9 7 0 2482.02 2665.28 268.78 o 11 7 0 11029.72 11070.79 445.39 o 13 7 0 5115.07 4321.67 475.90 o 15 7 0 9.44 467.34 644.60 o 17 7 0 1313.36 2404.37 902.45 o 0 8 0 52300.01 45772.84 1262.17 o 2 8 0 7248.17 8022.01 505.06 o 4 8 0 5566.88 5454.91 414.40 o 6 8 0 18973.47 19335.25 420.66 o 8 8 0 6589.02 7017.98 297.88 o 10 8 0 6359.46 6684.69 287.19 o 12 8 0 4672.53 4625.07 173.39 o 14 8 0 1132.88 806.36 397.45 o 16 8 0 2191.61 1669.52 825.09 o 1 9 0 220.28 30.42 233.82 o 3 9 0 0.51 301.78 238.63 o 5 9 0 4429.72 4935.31 285.56 o 7 9 0 2703.33 2988.49 275.72 o 9 9 0 310.36 171.16 222.81 o 11 9 0 673.96 632.14 153.85 o 13 9 0 40.18 3.51 145.65 o 15 9 0 1048.76 1840.34 783.19 o 0 10 0 16545.64 15612.49 596.54 o 2 10 0 3993.19 4795.18 353.45 o 4 10 0 4226.79 4202.08 463.82 o 6 10 0 2315.18 3289.47 819.33 o 8 10 0 2972.56 2899.37 416.85 o 10 10 0 1189.48 1157.15 225.25 o 12 10 0 569.61 559.20 269.63 o 14 10 0 61.17 -194.34 194.34 o 16 10 0 363.06 -177.27 728.40 o 1 11 0 32613.89 31788.96 964.11 o 3 11 0 1033.66 600.55 375.70 o 5 11 0 24733.36 25045.44 888.07 o 7 11 0 16987.11 17195.49 586.40 o 9 11 0 148.03 60.34 204.09 o 11 11 0 4760.70 5998.78 588.92 o 13 11 0 2218.15 2266.49 205.51 o 15 11 0 22.20 223.76 264.25 o 0 12 0 319.49 -194.31 549.83 o 2 12 0 356.67 735.67 445.81 o 4 12 0 3839.22 4075.36 442.89 o 6 12 0 20809.73 20015.31 568.98 o 8 12 0 1566.66 1704.89 297.32 o 10 12 0 1260.89 1052.79 257.40 o 12 12 0 4317.94 5039.57 303.24 o 14 12 0 598.09 672.60 310.20 o 1 13 0 13.76 -5.85 292.40 o 3 13 0 5.67 -191.20 405.63 o 5 13 0 16.71 -164.21 347.29 o 7 13 0 2054.78 2517.20 318.44 o 9 13 0 765.58 1318.09 259.09 o 11 13 0 43.52 197.47 203.31 o 13 13 0 8.50 102.15 211.95 o 0 14 0 195.88 419.42 476.79 o 2 14 0 1010.60 1443.82 486.42 o 4 14 0 3162.76 3114.52 448.71 o 6 14 0 5129.20 5369.17 471.37 o 8 14 0 2881.00 2640.12 347.37 o 10 14 0 1376.58 1354.92 245.61 o 12 14 0 3326.92 3285.61 325.39 o 1 15 0 21082.14 20212.40 1037.64 o 3 15 0 247.57 399.49 443.17 o 5 15 0 4712.40 4629.29 781.58 o 7 15 0 12138.03 12464.85 569.93 o 9 15 0 170.06 469.14 377.07 o 11 15 0 4463.59 4984.50 657.03 o 0 16 0 12618.78 12231.35 925.01 o 2 16 0 1835.14 1612.19 530.70 o 4 16 0 781.02 379.94 744.52 o 6 16 0 3617.95 4185.74 1090.99 o 8 16 0 184.07 -22.83 366.32 o 10 16 0 1770.29 1208.68 298.60 o 1 17 0 554.43 573.82 486.68 o 3 17 0 99.14 20.27 581.75 o 5 17 0 297.08 424.05 511.38 o 7 17 0 1.60 -377.69 377.69 o 9 17 0 5.02 258.30 289.10 o 0 18 0 5734.89 5646.73 1321.44 o 2 18 0 2236.56 1623.94 459.01 o 4 18 0 1584.80 1215.87 541.82 o 6 18 0 2530.82 2155.15 522.85 o 8 18 0 897.07 363.65 440.06 o 1 19 0 4904.11 5152.21 688.28 o 3 19 0 9.16 -136.77 494.56 o 5 19 0 3344.43 2181.98 1324.66 o 7 19 0 4411.56 4088.38 902.95 o 0 20 0 219.58 -61.24 602.70 o 2 20 0 397.15 -69.04 929.84 o 4 20 0 277.54 466.91 581.22 o -17 1 1 2667.52 3091.59 627.87 o -15 1 1 1816.16 2619.14 684.89 o -13 1 1 1030.44 1592.17 699.39 o -11 1 1 4113.81 4605.69 1363.34 o -9 1 1 5183.01 6481.49 647.83 o -7 1 1 17554.23 16842.52 536.63 o -5 1 1 2197.98 1751.23 229.02 o -3 1 1 8498.73 8982.63 195.95 o 3 1 1 20961.13 19301.13 301.82 o 5 1 1 15294.63 15859.78 294.16 o 7 1 1 29464.66 28501.13 983.77 o 11 1 1 4922.84 6004.48 863.77 o 13 1 1 6375.46 7351.70 1501.93 o 15 1 1 56.46 1129.53 855.71 o 17 1 1 2646.86 2951.01 1114.19 o -18 2 1 1267.05 2576.74 795.91 o -16 2 1 6118.31 6342.13 699.26 o -14 2 1 274.60 -186.94 589.81 o -12 2 1 17008.60 19318.77 2069.18 o -10 2 1 26204.33 27879.11 1285.98 o -8 2 1 1340.24 1636.65 123.98 o -6 2 1 62037.37 60691.57 640.51 o -4 2 1 94987.02 92678.78 1005.27 o -2 2 1 2178.04 2071.52 121.19 o 2 2 1 108392.36 108441.55 1063.78 o 4 2 1 6534.81 6379.20 200.69 o 6 2 1 55439.16 57379.82 634.68 o 8 2 1 48394.98 49152.82 1271.40 o 10 2 1 4.99 19.93 103.46 o 12 2 1 13506.75 13865.42 1105.50 o 14 2 1 7530.56 8041.43 957.24 o 16 2 1 3.83 -241.73 676.83 o 18 2 1 2427.03 2738.11 705.13 o -17 3 1 704.88 224.66 492.01 o -15 3 1 976.46 1801.67 1282.76 o -13 3 1 1820.01 1872.57 673.61 o -11 3 1 5633.70 5599.84 989.47 o -9 3 1 6202.27 6598.90 199.87 o -7 3 1 13413.94 13586.25 228.96 o -5 3 1 22152.34 22150.24 318.72 o -3 3 1 3779.55 4107.87 248.83 o -1 3 1 179.24 4.19 162.78 o 1 3 1 218897.42 222070.06 2581.23 o 3 3 1 12185.21 12640.75 270.79 o 5 3 1 10107.69 10136.97 188.18 o 7 3 1 17498.40 18260.85 300.56 o 9 3 1 3928.69 3777.90 215.70 o 11 3 1 3781.14 3253.33 160.74 o 13 3 1 4848.79 5456.57 828.32 o 15 3 1 188.46 90.24 622.04 o 17 3 1 741.61 999.14 815.42 o -18 4 1 465.89 296.42 554.77 o -16 4 1 0.69 1431.02 1263.42 o -14 4 1 7.25 232.06 615.60 o -12 4 1 1851.41 1561.65 239.65 o -10 4 1 665.65 641.80 210.76 o -8 4 1 47.24 -62.82 98.74 o -6 4 1 1030.80 1035.25 135.76 o -4 4 1 2014.28 1912.15 177.05 o -2 4 1 146.16 -1.83 197.53 o 0 4 1 23576.49 25395.28 579.42 o 2 4 1 1231.57 1474.49 196.22 o 4 4 1 3794.81 4099.39 173.24 o 6 4 1 7941.41 8261.79 253.13 o 8 4 1 7704.10 8012.37 182.90 o 10 4 1 731.17 591.63 99.93 o 12 4 1 544.22 587.34 101.21 o 14 4 1 396.57 651.05 663.94 o 16 4 1 495.62 477.01 699.39 o -17 5 1 1222.90 1795.22 825.09 o -15 5 1 1506.27 1946.70 783.19 o -13 5 1 1393.82 1401.72 142.67 o -11 5 1 10307.84 10684.62 327.04 o -9 5 1 9502.09 9323.32 228.55 o -7 5 1 15460.44 15914.63 277.11 o -5 5 1 48472.79 48256.77 584.55 o -3 5 1 2290.63 2600.58 205.12 o -1 5 1 11714.46 12371.63 398.56 o 1 5 1 15472.98 13701.73 520.50 o 3 5 1 20477.29 21541.70 439.13 o 5 5 1 23851.81 24415.78 335.30 o 7 5 1 22817.15 21580.21 397.18 o 9 5 1 707.03 695.89 120.54 o 11 5 1 12780.48 12553.06 393.71 o 13 5 1 1891.38 1724.58 208.09 o 15 5 1 6.36 -54.79 1063.60 o 17 5 1 1313.92 1547.05 825.09 o -18 6 1 837.30 367.42 792.86 o -16 6 1 2902.84 3674.24 873.44 o -14 6 1 178.31 311.40 183.37 o -12 6 1 9136.15 8998.53 475.44 o -10 6 1 13511.72 14256.27 275.66 o -8 6 1 564.62 656.85 161.75 o -6 6 1 58263.71 61018.98 747.66 o -4 6 1 16477.78 15595.18 317.77 o -2 6 1 2.02 -145.96 219.63 o 0 6 1 34539.96 32896.70 569.18 o 2 6 1 17007.91 15847.13 383.51 o 4 6 1 55.93 -10.22 160.77 o 6 6 1 58761.90 59125.52 754.64 o 8 6 1 16194.05 16894.54 344.76 o 10 6 1 4457.84 4284.33 281.28 o 12 6 1 6888.37 6728.02 341.81 o 14 6 1 726.14 410.82 185.01 o 16 6 1 2092.75 2530.07 812.20 o -17 7 1 1385.01 2220.66 857.32 o -15 7 1 6.12 -65.64 497.96 o -13 7 1 241.41 289.83 106.59 o -11 7 1 1287.46 1754.29 276.63 o -9 7 1 1950.20 2197.70 210.92 o -7 7 1 2.67 -16.33 174.14 o -5 7 1 715.39 921.24 183.16 o -3 7 1 14.85 7.86 177.76 o -1 7 1 3688.09 3162.55 256.24 o 1 7 1 23265.93 24952.16 489.20 o 3 7 1 899.41 1450.28 187.40 o 5 7 1 357.61 -21.68 180.66 o 7 7 1 7055.66 7289.28 278.32 o 9 7 1 92.32 163.33 211.86 o 11 7 1 4288.69 4335.45 147.76 o 13 7 1 4575.58 3892.14 182.16 o 15 7 1 2746.35 2162.65 770.30 o 17 7 1 460.27 -51.57 702.62 o -16 8 1 436.52 273.96 699.39 o -14 8 1 238.88 232.16 120.05 o -12 8 1 1030.53 1172.98 187.24 o -10 8 1 2771.33 2745.05 245.39 o -8 8 1 818.62 827.29 255.85 o -6 8 1 492.59 897.59 218.13 o -4 8 1 3288.49 2796.78 226.50 o -2 8 1 267.39 231.89 246.42 o 0 8 1 12.89 401.18 238.51 o 2 8 1 136.03 603.66 257.65 o 4 8 1 2697.54 2900.06 329.26 o 6 8 1 378.18 337.75 196.10 o 8 8 1 1236.65 1123.06 233.49 o 10 8 1 149.01 219.86 201.59 o 12 8 1 2307.85 2354.41 183.31 o 14 8 1 2158.37 1636.15 494.82 o 16 8 1 0.20 177.27 1211.85 o -15 9 1 1985.49 2636.43 422.22 o -13 9 1 1056.69 1317.53 164.31 o -11 9 1 9927.40 9854.69 331.53 o -9 9 1 4129.92 4339.22 325.83 o -7 9 1 3373.69 3460.57 283.97 o -5 9 1 37474.15 37585.70 693.30 o -3 9 1 8580.50 8035.07 402.52 o -1 9 1 19036.77 19399.81 553.69 o 1 9 1 50266.92 51798.16 919.81 o 3 9 1 3678.32 3402.22 301.41 o 5 9 1 7451.31 7082.18 366.84 o 7 9 1 23277.37 25330.80 494.01 o 9 9 1 2.18 97.48 175.91 o 11 9 1 3349.48 3610.09 346.89 o 13 9 1 4381.56 4292.10 416.82 o 15 9 1 133.95 2078.85 783.19 o -16 10 1 1676.23 1714.65 873.44 o -14 10 1 11.25 192.47 148.40 o -12 10 1 3869.88 4438.24 240.22 o -10 10 1 8764.46 9589.81 316.58 o -8 10 1 11.76 -56.05 259.74 o -6 10 1 14317.89 15504.78 540.34 o -4 10 1 9520.76 9830.82 445.81 o -2 10 1 229.96 347.76 272.82 o 0 10 1 24470.37 23598.66 651.82 o 2 10 1 7065.48 7546.60 593.51 o 4 10 1 732.89 1017.59 282.57 o 6 10 1 18802.53 17791.51 599.16 o 8 10 1 1202.59 1639.31 305.35 o 10 10 1 2046.24 2376.50 384.52 o 12 10 1 4878.56 4923.45 227.45 o 14 10 1 913.46 1203.03 271.49 o 16 10 1 387.16 1314.99 837.98 o -15 11 1 603.48 570.14 274.22 o -13 11 1 314.82 308.91 180.98 o -11 11 1 3.54 28.14 186.11 o -9 11 1 1048.61 1348.54 304.85 o -7 11 1 52.28 294.61 263.50 o -5 11 1 669.83 601.15 353.16 o -3 11 1 38.59 29.87 446.45 o -1 11 1 2.46 -24.91 270.84 o 1 11 1 3684.70 4336.18 416.58 o 3 11 1 240.78 436.43 313.63 o 5 11 1 829.05 865.90 338.20 o 7 11 1 122.31 -122.27 234.73 o 9 11 1 5174.17 5476.72 362.99 o 11 11 1 1048.82 1217.37 254.34 o 13 11 1 31.70 311.11 396.82 o 15 11 1 13.42 -489.90 1253.75 o -14 12 1 181.01 410.37 449.35 o -12 12 1 36.27 -97.00 167.12 o -10 12 1 2571.58 2942.62 347.13 o -8 12 1 1550.46 1768.49 328.15 o -6 12 1 4493.63 4801.37 447.47 o -4 12 1 8316.56 7762.04 730.26 o -2 12 1 1425.81 1330.85 780.71 o 0 12 1 29356.87 29029.61 760.23 o 2 12 1 6416.57 6663.75 938.61 o 4 12 1 282.17 387.62 311.84 o 6 12 1 504.88 434.69 336.19 o 8 12 1 309.67 314.96 264.76 o 10 12 1 1789.59 2017.08 442.35 o 12 12 1 2826.78 2927.03 303.02 o 14 12 1 140.99 112.85 470.23 o -13 13 1 1930.30 1734.07 269.26 o -11 13 1 9710.03 9985.07 344.16 o -9 13 1 4388.07 5374.80 338.69 o -7 13 1 1607.57 1540.48 413.68 o -5 13 1 28729.16 29158.70 1008.30 o -3 13 1 4025.07 3781.63 761.84 o -1 13 1 319.25 -15.56 402.10 o 1 13 1 6815.13 8232.02 846.88 o 3 13 1 1216.00 744.94 467.00 o 5 13 1 3234.43 3471.62 425.45 o 7 13 1 15466.81 16178.52 464.89 o 9 13 1 2417.58 2337.59 324.20 o 11 13 1 3929.50 4752.17 613.16 o 13 13 1 3042.29 2647.58 353.46 o -14 14 1 1.59 -103.14 915.34 o -12 14 1 45.70 -171.73 223.82 o -10 14 1 3441.58 3554.77 430.46 o -8 14 1 939.50 1691.69 343.29 o -6 14 1 5657.66 6211.05 575.61 o -4 14 1 16565.46 15059.94 1012.03 o -2 14 1 681.55 489.38 303.54 o 0 14 1 32725.56 32590.15 970.03 o 2 14 1 3412.39 3552.65 578.09 o 4 14 1 686.11 312.09 341.79 o 6 14 1 2187.09 3171.13 470.69 o 8 14 1 1170.52 1220.66 352.38 o 10 14 1 1004.58 865.29 339.67 o 12 14 1 2034.95 1638.64 304.51 o -13 15 1 0.94 763.19 312.56 o -11 15 1 274.39 -7.62 234.27 o -9 15 1 58.16 -242.73 260.79 o -7 15 1 721.43 339.43 570.27 o -5 15 1 148.63 498.12 378.62 o -3 15 1 33.71 193.38 538.24 o -1 15 1 66.41 211.74 307.18 o 1 15 1 1991.80 1890.73 654.27 o 3 15 1 3472.95 2850.89 472.65 o 5 15 1 1082.77 58.01 886.33 o 7 15 1 85.34 117.09 324.34 o 9 15 1 5.10 -77.42 219.85 o 11 15 1 3.46 -25.69 236.27 o -12 16 1 1629.13 2274.18 495.16 o -10 16 1 1702.85 958.24 329.73 o -8 16 1 94.15 67.57 403.84 o -6 16 1 4777.55 4631.48 1395.57 o -4 16 1 1023.66 1203.09 484.64 o -2 16 1 42.81 331.32 404.69 o 0 16 1 6807.81 6540.59 609.33 o 2 16 1 5565.46 6195.39 473.56 o 4 16 1 549.63 589.55 488.82 o 6 16 1 6697.98 6514.85 584.72 o 8 16 1 1261.85 1507.66 316.99 o 10 16 1 194.04 -292.42 292.42 o -9 17 1 1298.37 947.55 373.03 o -7 17 1 3055.63 3553.62 870.26 o -5 17 1 5901.51 5176.17 837.98 o -3 17 1 1255.75 1784.29 393.57 o -1 17 1 1370.10 1137.32 744.15 o 1 17 1 10351.00 10713.74 669.93 o 3 17 1 2796.78 2179.36 1413.29 o 5 17 1 4804.43 4428.34 499.89 o 7 17 1 5872.48 5715.22 814.22 o 9 17 1 274.66 238.47 394.02 o -8 18 1 263.90 139.22 429.47 o -6 18 1 942.65 1021.12 486.53 o -4 18 1 97.19 129.09 393.63 o -2 18 1 223.48 494.32 476.16 o 0 18 1 996.53 835.09 371.83 o 2 18 1 1855.88 2231.50 817.70 o 4 18 1 176.28 691.68 746.13 o 6 18 1 1012.01 704.45 447.40 o 8 18 1 387.60 60.76 356.53 o -7 19 1 410.97 748.34 797.29 o -5 19 1 4.89 -443.62 443.62 o -3 19 1 231.86 167.34 464.41 o -1 19 1 1852.53 1662.70 474.68 o 1 19 1 475.15 619.91 437.71 o 3 19 1 229.45 300.27 522.78 o 5 19 1 0.61 -312.63 625.27 o 7 19 1 1.50 -268.79 406.89 o -4 20 1 2740.91 1819.57 624.55 o -2 20 1 183.55 253.77 879.88 o 0 20 1 3157.17 3077.15 682.12 o 2 20 1 2097.23 4648.33 1729.15 o 4 20 1 111.45 368.67 697.78 o -18 0 2 623.66 -241.73 744.52 o -16 0 2 5875.33 7577.32 989.47 o -14 0 2 7123.75 8840.74 918.56 o -12 0 2 15.86 876.66 663.94 o -10 0 2 11870.61 11551.30 834.76 o -6 0 2 83302.53 79543.31 2831.42 o -4 0 2 563413.88 663845.06 22457.99 o 2 0 2 172677.42 180257.42 6283.27 o 4 0 2 2.95 67.68 107.11 o 6 0 2 9391.86 8441.08 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