# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 823.11 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.8107 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' _cell_length_a 9.8537 _cell_length_b 17.8729 _cell_length_c 13.3798 _cell_angle_alpha 90.000 _cell_angle_beta 106.502 _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 6 2 -16 266.18 402.93 163.31 o 5 3 -16 592.28 628.49 171.35 o 5 1 -15 1771.66 1672.63 188.75 o 7 1 -15 259.80 254.27 127.84 o 4 2 -15 563.71 621.13 147.92 o 6 2 -15 262.83 171.35 140.56 o 5 3 -15 675.93 625.81 155.28 o 7 3 -15 149.07 119.14 146.58 o 4 4 -15 1241.31 1369.43 176.03 o 6 4 -15 371.45 374.82 151.94 o 5 5 -15 220.91 208.16 143.90 o 7 5 -15 96.38 14.06 146.58 o 6 6 -15 341.44 418.32 161.98 o 5 7 -15 486.67 375.49 159.30 o -2 0 -14 149.95 194.77 141.23 o 6 0 -14 97.36 110.44 121.82 o 8 0 -14 1086.71 779.09 166.66 o -3 1 -14 30.98 14.05 101.52 o -1 1 -14 125.80 53.45 85.66 o 5 1 -14 366.39 404.27 131.19 o 7 1 -14 13.06 -14.62 85.43 o 9 1 -14 160.67 27.66 103.12 o -2 2 -14 5.27 0.04 92.03 o 4 2 -14 964.05 1060.20 151.94 o 6 2 -14 51.64 63.59 124.49 o 8 2 -14 48.21 2.86 98.36 o -3 3 -14 809.66 802.01 122.73 o -1 3 -14 419.90 436.40 138.55 o 3 3 -14 366.43 554.20 132.53 o 5 3 -14 199.24 252.33 129.18 o 7 3 -14 235.81 224.89 139.89 o -2 4 -14 383.91 257.32 99.70 o 4 4 -14 265.40 308.56 128.51 o 6 4 -14 30.37 67.60 128.51 o 8 4 -14 9.73 34.14 143.23 o -1 5 -14 308.88 273.75 133.86 o 3 5 -14 417.72 358.75 129.85 o 5 5 -14 44.51 14.73 124.49 o 7 5 -14 123.89 162.64 144.57 o -2 6 -14 174.64 150.97 100.33 o 0 6 -14 1415.89 1465.81 163.31 o 4 6 -14 483.74 642.55 147.92 o 6 6 -14 5.91 35.47 133.86 o 8 6 -14 122.23 251.66 154.61 o -1 7 -14 170.79 158.63 129.85 o 5 7 -14 262.12 147.92 137.21 o 7 7 -14 128.86 100.40 143.90 o 0 8 -14 829.91 732.90 150.60 o 4 8 -14 527.42 701.45 157.29 o 6 8 -14 18.63 11.38 138.55 o -1 9 -14 322.82 372.81 148.59 o 5 9 -14 68.55 83.00 140.56 o 0 10 -14 91.59 70.28 137.21 o 6 10 -14 174.45 105.08 155.95 o 5 11 -14 216.58 218.87 160.64 o -3 1 -13 509.88 516.94 101.59 o -1 1 -13 340.56 524.33 89.21 o 3 1 -13 777.42 841.33 127.84 o 5 1 -13 352.92 297.99 80.42 o 7 1 -13 128.38 130.52 83.77 o 9 1 -13 200.17 255.33 105.60 o -4 2 -13 962.72 1026.19 125.76 o -2 2 -13 131.83 147.88 87.68 o 0 2 -13 1386.38 1971.81 164.65 o 4 2 -13 35.16 8.03 98.39 o 6 2 -13 538.42 606.03 129.51 o 8 2 -13 364.14 214.34 95.51 o -3 3 -13 493.60 436.92 176.70 o -1 3 -13 319.39 287.27 82.72 o 3 3 -13 4.94 -22.09 97.05 o 5 3 -13 0.43 42.17 110.44 o 7 3 -13 75.35 65.80 83.31 o 9 3 -13 345.49 209.02 106.16 o -4 4 -13 590.12 660.82 118.03 o -2 4 -13 1.95 -30.16 80.45 o 0 4 -13 1376.29 1502.62 151.27 o 2 4 -13 45.59 78.31 103.74 o 4 4 -13 195.76 212.84 115.79 o 6 4 -13 445.90 454.47 135.20 o 8 4 -13 107.44 84.33 132.53 o -3 5 -13 572.97 670.87 110.67 o -1 5 -13 854.97 868.76 100.28 o 3 5 -13 73.89 14.73 108.43 o 5 5 -13 154.65 234.93 121.15 o 7 5 -13 869.68 771.06 157.29 o 9 5 -13 737.55 757.00 172.01 o -2 6 -13 200.63 313.12 95.12 o 0 6 -13 433.95 495.97 120.48 o 4 6 -13 256.80 291.15 121.82 o 6 6 -13 173.33 72.96 120.48 o 8 6 -13 218.14 115.12 138.55 o -3 7 -13 596.07 578.73 111.50 o -1 7 -13 867.38 955.79 145.91 o 1 7 -13 750.34 595.02 122.49 o 3 7 -13 429.16 744.28 139.89 o 5 7 -13 45.90 -6.02 116.46 o 7 7 -13 260.63 68.94 133.86 o -2 8 -13 439.90 424.21 101.96 o 0 8 -13 508.34 361.43 122.49 o 4 8 -13 267.71 152.60 123.82 o 6 8 -13 548.37 619.79 153.27 o 8 8 -13 305.21 342.69 159.30 o -1 9 -13 520.65 650.58 143.90 o 1 9 -13 365.74 454.47 127.17 o 5 9 -13 182.21 210.17 135.87 o 7 9 -13 145.98 131.19 145.24 o -2 10 -13 480.58 579.33 113.09 o 0 10 -13 121.74 125.16 123.82 o 4 10 -13 296.25 251.66 139.89 o 6 10 -13 160.35 109.10 143.23 o -1 11 -13 624.42 639.20 158.63 o 1 11 -13 200.58 307.89 132.53 o 5 11 -13 660.43 677.35 168.00 o 0 12 -13 70.86 -0.67 131.19 o 6 12 -13 213.14 183.39 159.30 o 1 13 -13 209.96 193.43 147.92 o -4 0 -12 1690.09 1745.58 186.74 o -2 0 -12 38.58 40.83 100.40 o 0 0 -12 10796.91 11215.77 401.59 o 4 0 -12 1329.85 1307.85 137.88 o 6 0 -12 3343.88 3520.62 228.91 o 8 0 -12 2851.92 3137.10 231.58 o 10 0 -12 1509.69 1344.66 200.80 o -5 1 -12 319.65 313.86 104.11 o -3 1 -12 52.37 16.25 76.88 o -1 1 -12 131.96 158.61 70.00 o 3 1 -12 34.49 16.73 87.01 o 5 1 -12 1322.02 1268.28 103.09 o 7 1 -12 281.39 283.38 83.41 o 9 1 -12 535.76 488.03 108.37 o -4 2 -12 1139.11 1315.32 121.53 o -2 2 -12 517.10 491.93 84.46 o 0 2 -12 61.59 44.73 62.34 o 2 2 -12 109.58 202.13 93.70 o 4 2 -12 342.13 230.25 97.05 o 6 2 -12 1275.03 1374.46 109.56 o 8 2 -12 136.32 107.15 86.68 o 10 2 -12 754.63 657.79 186.74 o -5 3 -12 885.86 905.30 121.16 o -3 3 -12 638.77 541.71 94.38 o -1 3 -12 1143.15 1400.20 102.90 o 1 3 -12 623.39 590.34 103.08 o 3 3 -12 383.08 366.79 104.41 o 5 3 -12 1594.54 2025.36 169.34 o 7 3 -12 174.79 124.93 80.67 o -4 4 -12 373.42 252.55 95.83 o -2 4 -12 456.09 444.45 84.87 o 0 4 -12 126.22 122.18 65.04 o 2 4 -12 444.70 388.20 104.41 o 4 4 -12 640.34 599.04 116.46 o 6 4 -12 168.98 301.19 117.13 o 8 4 -12 817.64 645.46 104.32 o 10 4 -12 346.25 237.09 113.07 o -5 5 -12 313.17 325.77 117.13 o -3 5 -12 1537.17 1674.03 126.08 o -1 5 -12 1214.87 1410.00 104.51 o 1 5 -12 341.73 300.52 92.37 o 3 5 -12 60.70 94.37 98.39 o 5 5 -12 1337.02 1355.37 150.60 o 7 5 -12 660.88 642.55 140.56 o -4 6 -12 778.89 896.05 115.70 o -2 6 -12 558.18 599.33 94.22 o 0 6 -12 202.33 246.98 99.06 o 2 6 -12 645.27 856.06 127.17 o 4 6 -12 1130.59 1045.48 139.22 o 6 6 -12 2015.62 1935.00 182.05 o 8 6 -12 1010.09 865.43 159.30 o -3 7 -12 212.72 138.46 89.45 o -1 7 -12 781.84 810.23 96.13 o 1 7 -12 355.11 398.24 104.41 o 3 7 -12 989.40 1182.69 141.23 o 5 7 -12 492.14 382.18 120.48 o 7 7 -12 2588.63 2525.34 212.84 o 9 7 -12 258.05 151.94 153.27 o -4 8 -12 359.36 337.92 106.00 o -2 8 -12 198.50 212.90 87.84 o 0 8 -12 679.31 672.67 122.49 o 4 8 -12 282.54 241.62 117.80 o 6 8 -12 747.66 717.51 145.24 o 8 8 -12 231.04 287.81 148.59 o -3 9 -12 597.44 560.53 105.53 o -1 9 -12 266.52 221.86 84.80 o 1 9 -12 237.68 117.80 101.74 o 3 9 -12 701.51 813.22 137.88 o 5 9 -12 281.34 232.25 127.17 o 7 9 -12 1362.12 1477.86 185.40 o -2 10 -12 468.76 450.25 98.91 o 0 10 -12 159.46 92.37 109.10 o 2 10 -12 39.29 55.55 102.41 o 4 10 -12 429.35 433.05 134.53 o 6 10 -12 84.95 70.95 127.17 o 8 10 -12 1031.65 869.44 176.70 o -1 11 -12 89.35 73.77 89.53 o 1 11 -12 60.62 165.99 111.11 o 5 11 -12 1006.71 822.59 155.95 o 7 11 -12 39.48 -48.19 138.55 o -2 12 -12 1300.20 1025.64 125.35 o 0 12 -12 82.43 67.60 120.48 o 2 12 -12 456.29 422.34 125.16 o 4 12 -12 793.17 800.51 157.29 o 6 12 -12 325.63 263.71 154.61 o -1 13 -12 32.63 34.14 133.19 o 1 13 -12 34.42 42.84 125.83 o 5 13 -12 72.00 -9.37 137.88 o 0 14 -12 24.43 117.13 141.23 o 2 14 -12 72.06 64.92 127.17 o -5 1 -11 1504.36 1545.26 167.66 o -3 1 -11 207.90 197.53 74.30 o -1 1 -11 396.49 397.56 67.38 o 1 1 -11 9049.19 9531.35 237.82 o 3 1 -11 152.24 103.34 56.91 o 5 1 -11 9692.65 10306.91 283.45 o 7 1 -11 812.33 883.62 97.01 o 9 1 -11 680.21 857.84 114.51 o -6 2 -11 350.92 235.28 99.18 o -4 2 -11 447.48 428.32 88.03 o -2 2 -11 477.84 524.26 79.04 o 0 2 -11 3086.67 2959.88 118.61 o 2 2 -11 1176.09 1335.29 126.50 o 4 2 -11 2437.39 2462.55 312.24 o 6 2 -11 1660.07 1648.73 177.03 o 8 2 -11 1146.46 1096.04 110.45 o 10 2 -11 173.75 99.83 101.52 o -5 3 -11 669.44 589.56 103.70 o -3 3 -11 104.48 172.54 74.26 o -1 3 -11 263.65 294.62 67.44 o 1 3 -11 2102.03 2081.12 80.50 o 3 3 -11 4.99 -55.55 76.30 o 5 3 -11 2719.59 2940.62 161.98 o 7 3 -11 1280.62 1214.95 114.79 o 9 3 -11 883.26 809.08 110.77 o -6 4 -11 271.78 232.68 103.64 o -4 4 -11 1415.02 1522.72 120.44 o -2 4 -11 1310.39 1585.95 107.36 o 0 4 -11 1439.26 1470.09 92.29 o 2 4 -11 335.07 445.81 89.02 o 4 4 -11 5046.91 5222.69 249.66 o 6 4 -11 3336.43 3070.83 206.82 o 8 4 -11 4613.41 4795.22 194.41 o 10 4 -11 49.60 83.30 102.54 o -5 5 -11 279.54 243.74 123.49 o -3 5 -11 11.74 -6.24 71.69 o -1 5 -11 26.08 6.93 61.27 o 1 5 -11 1115.94 1127.91 82.56 o 3 5 -11 1162.02 1281.08 132.53 o 5 5 -11 1685.78 1686.01 154.61 o 7 5 -11 1048.18 989.25 148.59 o 9 5 -11 983.30 855.34 116.42 o -4 6 -11 1094.13 966.98 109.69 o -2 6 -11 360.74 303.67 78.05 o 0 6 -11 64.42 91.12 62.51 o 2 6 -11 675.58 733.34 99.73 o 4 6 -11 2600.80 2483.17 174.69 o 6 6 -11 2284.98 2101.66 180.05 o 8 6 -11 623.40 670.66 150.60 o 10 6 -11 142.54 176.70 157.96 o -5 7 -11 573.06 572.37 184.40 o -3 7 -11 243.93 183.38 83.04 o -1 7 -11 332.34 447.34 78.42 o 1 7 -11 2617.35 2800.43 169.34 o 3 7 -11 179.33 119.81 95.71 o 5 7 -11 2360.55 2447.03 189.42 o 7 7 -11 73.27 56.89 113.78 o 9 7 -11 367.90 361.43 152.60 o -4 8 -11 28.49 35.31 86.82 o -2 8 -11 124.03 113.57 75.57 o 0 8 -11 713.70 798.10 84.52 o 2 8 -11 1871.57 2037.20 109.50 o 4 8 -11 1545.13 1797.79 163.31 o 6 8 -11 3011.40 3089.57 212.84 o 8 8 -11 302.10 294.50 135.87 o -3 9 -11 73.40 91.05 81.99 o -1 9 -11 275.08 346.53 81.73 o 1 9 -11 452.06 475.22 105.75 o 3 9 -11 1831.50 1793.10 161.31 o 5 9 -11 682.41 466.52 125.83 o 7 9 -11 1048.91 1026.07 160.64 o 9 9 -11 337.99 378.83 159.97 o -4 10 -11 264.51 197.92 97.91 o -2 10 -11 393.08 515.93 92.53 o 0 10 -11 21.78 -11.21 68.76 o 2 10 -11 1989.90 2243.56 166.66 o 4 10 -11 2093.23 2230.84 183.39 o 6 10 -11 343.34 250.99 126.50 o 8 10 -11 636.78 534.79 163.98 o -3 11 -11 1582.59 1716.86 132.97 o -1 11 -11 845.97 914.68 103.40 o 1 11 -11 768.36 577.62 120.48 o 3 11 -11 2220.48 2738.09 134.60 o 5 11 -11 88.49 45.51 115.79 o 7 11 -11 2917.82 3094.93 237.61 o -2 12 -11 51.30 4.11 87.52 o 0 12 -11 167.52 131.86 111.11 o 2 12 -11 606.02 567.58 121.82 o 4 12 -11 830.95 969.84 151.27 o 6 12 -11 63.80 40.16 133.19 o 8 12 -11 648.78 493.29 168.00 o -3 13 -11 324.27 334.76 108.33 o -1 13 -11 274.70 208.10 92.45 o 1 13 -11 365.27 368.79 128.51 o 3 13 -11 1902.97 2228.83 182.05 o 5 13 -11 477.55 371.47 149.26 o 7 13 -11 1196.96 1424.98 202.13 o -2 14 -11 7.57 45.47 97.66 o 0 14 -11 398.87 442.42 143.23 o 2 14 -11 739.43 794.48 144.57 o 4 14 -11 524.44 715.50 163.98 o 6 14 -11 1662.69 1701.41 209.50 o -1 15 -11 210.70 74.60 99.86 o 1 15 -11 79.09 26.77 126.50 o 3 15 -11 337.52 273.75 139.22 o 5 15 -11 8.10 -58.90 152.60 o 2 16 -11 635.46 538.13 154.61 o -6 0 -10 940.21 929.68 159.97 o -4 0 -10 492.27 576.28 118.47 o -2 0 -10 483.13 483.25 98.39 o 0 0 -10 7030.34 7474.28 282.45 o 2 0 -10 4629.94 4610.93 140.35 o 4 0 -10 14677.36 14861.55 527.42 o 6 0 -10 86.84 30.12 86.34 o 8 0 -10 1441.86 1369.43 160.64 o 10 0 -10 350.54 380.84 147.92 o -7 1 -10 316.81 275.34 102.64 o -5 1 -10 28.33 9.16 73.29 o -3 1 -10 79.20 25.56 60.33 o -1 1 -10 204.15 217.12 56.22 o 1 1 -10 3287.89 3346.90 113.58 o 3 1 -10 1068.03 1133.09 81.86 o 5 1 -10 2098.57 1996.19 109.55 o 7 1 -10 318.40 359.17 77.85 o 9 1 -10 130.73 23.38 82.25 o 11 1 -10 138.81 128.57 112.63 o -6 2 -10 707.20 709.62 105.46 o -4 2 -10 645.79 582.04 85.90 o -2 2 -10 220.87 186.21 64.92 o 0 2 -10 5034.10 5136.96 155.94 o 2 2 -10 1335.21 1516.72 83.66 o 4 2 -10 5910.08 5710.21 187.63 o 6 2 -10 424.02 409.69 73.09 o 8 2 -10 65.91 36.48 75.72 o 10 2 -10 222.18 104.00 97.71 o -7 3 -10 7.66 -35.91 96.20 o -5 3 -10 247.18 191.44 81.84 o -3 3 -10 3324.77 3469.76 144.82 o -1 3 -10 957.69 1028.35 81.14 o 1 3 -10 5358.66 5430.34 302.70 o 3 3 -10 1384.89 1408.25 129.18 o 5 3 -10 3820.53 3766.50 149.25 o 7 3 -10 1430.94 1324.45 159.63 o 9 3 -10 69.76 -23.16 81.40 o 11 3 -10 512.49 491.92 122.31 o -6 4 -10 172.02 162.71 93.46 o -4 4 -10 419.43 379.73 81.56 o -2 4 -10 1412.88 1583.15 101.45 o 0 4 -10 550.20 686.86 69.53 o 2 4 -10 1488.28 1599.00 85.67 o 4 4 -10 2057.87 2109.69 154.61 o 6 4 -10 733.35 681.85 82.58 o 8 4 -10 175.42 201.51 82.82 o 10 4 -10 86.85 106.28 98.83 o -5 5 -10 415.84 440.23 92.75 o -3 5 -10 1172.30 1316.23 102.23 o -1 5 -10 1185.48 1352.61 91.31 o 1 5 -10 2580.98 2908.66 138.40 o 3 5 -10 1451.68 1576.25 137.21 o 5 5 -10 2260.80 2308.48 172.01 o 7 5 -10 861.27 1069.57 142.56 o 9 5 -10 120.84 102.55 88.49 o -6 6 -10 362.50 459.28 105.07 o -4 6 -10 115.37 98.39 77.14 o -2 6 -10 770.92 961.50 88.47 o 0 6 -10 5835.96 6061.90 180.48 o 2 6 -10 1981.86 2015.38 98.82 o 4 6 -10 3281.40 3313.80 194.77 o 6 6 -10 686.13 762.35 127.84 o 8 6 -10 832.10 912.28 149.26 o 10 6 -10 466.60 372.81 155.28 o -5 7 -10 30.89 -6.39 84.43 o -3 7 -10 245.43 279.15 77.34 o -1 7 -10 410.69 411.85 119.47 o 1 7 -10 1184.93 1197.63 68.93 o 3 7 -10 7646.94 7904.63 215.89 o 5 7 -10 1462.42 1572.23 150.60 o 7 7 -10 23.03 12.05 104.41 o 9 7 -10 261.40 165.32 134.53 o -6 8 -10 214.66 149.96 101.95 o -4 8 -10 36.70 22.21 79.00 o -2 8 -10 487.00 636.70 84.46 o 0 8 -10 3289.66 3307.12 131.57 o 2 8 -10 2218.20 2338.86 110.16 o 4 8 -10 3651.81 4161.82 218.87 o 6 8 -10 184.30 190.76 107.09 o 8 8 -10 253.64 156.62 124.49 o 10 8 -10 80.99 92.37 152.60 o -5 9 -10 235.52 158.61 92.85 o -3 9 -10 906.56 969.68 100.90 o -1 9 -10 1022.07 1102.84 92.53 o 1 9 -10 1423.41 1751.85 98.67 o 3 9 -10 5013.56 4849.08 161.87 o 5 9 -10 840.16 712.15 123.15 o 7 9 -10 51.42 119.14 112.45 o 9 9 -10 46.36 16.73 139.22 o -4 10 -10 214.33 210.78 88.74 o -2 10 -10 1562.39 1407.66 108.78 o 0 10 -10 345.27 394.65 73.57 o 2 10 -10 3711.92 4078.23 148.37 o 4 10 -10 1320.13 1326.59 149.26 o 6 10 -10 1750.17 1890.82 182.72 o 8 10 -10 315.32 247.65 141.23 o -5 11 -10 230.24 189.47 103.88 o -3 11 -10 113.62 106.39 82.62 o -1 11 -10 335.95 453.92 88.02 o 1 11 -10 1173.83 1293.12 137.21 o 3 11 -10 514.15 617.85 82.29 o 5 11 -10 555.17 466.52 127.84 o 7 11 -10 577.94 714.83 158.63 o 9 11 -10 16.39 12.05 150.60 o -4 12 -10 51.78 138.76 94.84 o -2 12 -10 2877.99 2653.62 146.13 o 0 12 -10 183.13 226.17 77.07 o 2 12 -10 2556.38 2903.50 184.73 o 4 12 -10 1844.37 1668.52 114.45 o 6 12 -10 1450.46 1625.11 184.73 o 8 12 -10 251.28 194.77 153.94 o -3 13 -10 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