# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 06mz360m in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 258.78 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7508 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 10.5205 _cell_length_b 11.7844 _cell_length_c 10.3702 _cell_angle_alpha 90.000 _cell_angle_beta 111.056 _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 1 1 -13 250.50 622.65 163.43 o 3 1 -13 295.29 379.78 83.02 o 5 1 -13 763.62 780.49 97.86 o 7 1 -13 429.30 373.94 78.42 o 9 1 -13 289.17 426.35 72.43 o 2 2 -13 837.19 1218.89 121.38 o 4 2 -13 638.35 819.52 190.18 o 6 2 -13 636.21 586.37 85.75 o 8 2 -13 472.05 573.65 124.52 o 3 3 -13 276.01 563.52 121.17 o 5 3 -13 599.99 818.94 123.32 o 7 3 -13 453.83 613.38 125.68 o 2 4 -13 18.90 59.00 117.31 o 4 4 -13 229.21 278.33 137.15 o 6 4 -13 135.39 145.91 115.25 o 5 5 -13 611.72 631.47 133.46 o -2 0 -12 1322.48 2306.02 277.99 o 0 0 -12 900.27 1131.71 190.14 o 2 0 -12 1168.30 1565.83 205.08 o 4 0 -12 1002.03 1086.19 164.72 o 6 0 -12 713.36 644.69 128.47 o 8 0 -12 495.88 393.32 146.94 o 10 0 -12 363.46 369.19 101.08 o -1 1 -12 487.31 1178.96 138.55 o 1 1 -12 627.98 848.08 133.37 o 3 1 -12 1138.00 1210.45 115.89 o 5 1 -12 558.23 577.86 85.02 o 7 1 -12 430.57 408.94 77.07 o 9 1 -12 395.68 492.60 80.70 o 0 2 -12 35.64 62.77 85.81 o 2 2 -12 6.99 -47.53 72.55 o 4 2 -12 167.10 159.23 121.52 o 6 2 -12 96.99 136.83 69.62 o 8 2 -12 67.52 73.59 79.91 o 10 2 -12 38.21 84.89 62.58 o -1 3 -12 231.64 470.01 191.85 o 1 3 -12 433.78 621.12 136.89 o 3 3 -12 995.68 1157.24 117.07 o 5 3 -12 1264.17 1166.62 114.21 o 7 3 -12 201.05 304.05 83.03 o 9 3 -12 377.78 529.06 84.68 o 0 4 -12 1216.52 1644.15 231.36 o 2 4 -12 1171.15 1398.54 193.06 o 4 4 -12 430.87 384.57 107.78 o 6 4 -12 929.09 986.55 92.79 o 8 4 -12 384.91 422.85 78.54 o 1 5 -12 351.78 447.60 123.58 o 3 5 -12 832.46 833.20 146.51 o 5 5 -12 467.51 445.37 113.88 o 7 5 -12 398.25 330.55 111.47 o 9 5 -12 230.75 172.96 115.16 o 2 6 -12 327.26 430.25 112.50 o 4 6 -12 37.47 -46.80 97.30 o 6 6 -12 265.37 175.11 111.38 o 8 6 -12 19.22 140.33 98.76 o 3 7 -12 570.95 653.37 130.62 o 5 7 -12 373.57 374.35 99.96 o 7 7 -12 164.10 356.14 94.98 o -1 1 -11 599.41 970.79 117.02 o 1 1 -11 1217.55 1401.98 137.28 o 3 1 -11 1344.10 1422.12 120.03 o 5 1 -11 245.90 214.65 77.81 o 7 1 -11 1208.57 1120.14 118.72 o 9 1 -11 273.13 221.02 76.20 o 11 1 -11 580.06 636.15 85.61 o -2 2 -11 1227.03 1651.03 162.93 o 0 2 -11 1630.85 2275.15 172.47 o 2 2 -11 858.14 988.03 106.00 o 4 2 -11 1368.48 1272.73 120.42 o 6 2 -11 1367.84 1146.15 120.43 o 8 2 -11 836.94 657.90 97.65 o 10 2 -11 561.56 381.35 75.18 o -1 3 -11 953.81 1636.27 223.84 o 1 3 -11 684.13 842.64 97.60 o 3 3 -11 673.70 682.63 84.47 o 5 3 -11 431.07 430.28 73.32 o 7 3 -11 956.17 817.07 100.63 o 9 3 -11 598.70 604.99 83.05 o 11 3 -11 429.47 536.27 75.77 o -2 4 -11 48.01 -86.65 112.16 o 0 4 -11 108.95 155.01 137.23 o 2 4 -11 11.13 40.76 137.49 o 4 4 -11 375.62 362.23 70.59 o 6 4 -11 52.53 47.91 64.31 o 8 4 -11 166.16 135.20 65.36 o 10 4 -11 57.00 165.71 127.53 o -1 5 -11 643.42 718.98 157.50 o 1 5 -11 674.51 724.30 140.33 o 3 5 -11 1232.58 1218.53 171.16 o 5 5 -11 431.46 308.22 101.68 o 7 5 -11 365.99 349.61 106.75 o 9 5 -11 555.81 546.96 124.87 o -2 6 -11 959.57 1404.03 199.32 o 0 6 -11 1311.35 1605.33 210.49 o 2 6 -11 629.98 597.12 127.36 o 4 6 -11 1084.52 1055.45 151.06 o 6 6 -11 833.28 706.70 136.12 o 8 6 -11 753.25 875.36 154.75 o 10 6 -11 337.74 491.83 100.31 o -1 7 -11 392.88 538.03 130.54 o 1 7 -11 576.22 948.14 345.66 o 3 7 -11 493.46 499.56 116.54 o 5 7 -11 491.04 565.17 106.66 o 7 7 -11 526.43 616.52 117.22 o 0 8 -11 165.02 353.20 76.30 o 2 8 -11 27.00 69.25 75.51 o 4 8 -11 66.40 97.09 82.51 o 3 9 -11 246.44 409.22 128.30 o 5 9 -11 214.55 420.51 166.73 o 0 0 -10 1715.07 1944.04 220.11 o 2 0 -10 2146.72 2197.81 240.20 o 4 0 -10 6048.62 5265.92 516.73 o 6 0 -10 1355.83 1093.32 156.90 o 8 0 -10 1280.28 1097.79 173.30 o 10 0 -10 460.52 432.49 112.24 o 12 0 -10 330.35 270.52 89.06 o -1 1 -10 623.02 757.11 105.51 o 1 1 -10 1411.82 1587.49 132.41 o 3 1 -10 284.08 325.47 67.19 o 5 1 -10 1741.93 1434.16 125.35 o 7 1 -10 897.31 717.06 99.03 o 9 1 -10 765.57 632.39 89.76 o 11 1 -10 468.37 420.24 78.35 o 0 2 -10 91.93 156.02 86.47 o 2 2 -10 382.39 391.89 70.93 o 4 2 -10 19.51 -14.61 58.02 o 6 2 -10 99.39 74.20 68.97 o 8 2 -10 43.27 115.44 83.31 o 10 2 -10 60.82 11.08 65.35 o 12 2 -10 118.96 125.61 67.25 o -1 3 -10 679.06 818.46 105.37 o 1 3 -10 1078.78 1099.45 105.89 o 3 3 -10 423.57 346.26 67.53 o 5 3 -10 1397.26 1185.22 108.52 o 7 3 -10 647.21 501.75 83.71 o 9 3 -10 752.46 635.37 101.38 o 11 3 -10 266.51 287.97 71.76 o 0 4 -10 1014.59 1296.08 115.54 o 2 4 -10 2311.03 2400.19 171.28 o 4 4 -10 2168.10 1763.30 145.32 o 6 4 -10 1566.32 1413.40 130.89 o 8 4 -10 1065.38 987.67 111.32 o 10 4 -10 578.37 612.96 81.20 o 12 4 -10 312.52 487.40 68.94 o -1 5 -10 372.86 450.18 135.95 o 1 5 -10 802.84 913.41 149.60 o 3 5 -10 1012.53 1001.52 142.99 o 5 5 -10 1354.77 1266.24 109.39 o 7 5 -10 1193.50 1086.26 104.22 o 9 5 -10 394.52 453.55 71.29 o 11 5 -10 167.70 292.15 56.99 o -2 6 -10 28.77 164.27 133.63 o 0 6 -10 51.48 -69.65 106.32 o 2 6 -10 77.94 23.70 92.58 o 4 6 -10 94.76 45.77 90.95 o 6 6 -10 107.82 11.25 94.81 o 8 6 -10 230.03 366.10 121.17 o 10 6 -10 92.61 115.59 84.08 o -1 7 -10 653.06 739.55 98.03 o 1 7 -10 790.30 926.78 115.16 o 3 7 -10 370.31 304.18 98.85 o 5 7 -10 294.10 221.65 119.72 o 7 7 -10 635.54 582.09 122.21 o 9 7 -10 519.82 842.30 135.09 o -2 8 -10 684.73 885.69 92.88 o 0 8 -10 586.41 657.21 84.74 o 2 8 -10 1075.70 1216.95 201.94 o 4 8 -10 1291.60 1343.64 171.84 o 6 8 -10 1097.78 1160.48 154.75 o 8 8 -10 428.98 1003.45 163.13 o -1 9 -10 303.05 498.98 69.05 o 1 9 -10 825.73 1071.77 106.46 o 3 9 -10 675.77 733.50 86.50 o 5 9 -10 866.99 878.25 98.69 o 7 9 -10 648.07 764.58 135.60 o 2 10 -10 78.47 70.42 87.42 o 4 10 -10 93.90 61.75 92.23 o 6 10 -10 131.20 183.52 102.45 o -5 1 -9 668.99 774.28 95.07 o -3 1 -9 487.56 636.53 78.24 o 1 1 -9 120.34 157.35 65.49 o 3 1 -9 2353.33 2130.78 152.23 o 5 1 -9 892.07 668.26 81.28 o 7 1 -9 1101.89 909.17 111.23 o 9 1 -9 679.42 617.48 87.84 o 11 1 -9 418.55 390.40 76.44 o 13 1 -9 456.18 466.30 76.84 o -6 2 -9 921.13 1067.04 121.17 o -4 2 -9 964.40 1225.32 134.74 o -2 2 -9 2533.68 2485.93 216.16 o 0 2 -9 3215.73 3329.87 216.06 o 2 2 -9 8112.98 7791.48 493.94 o 4 2 -9 2369.39 1819.38 139.60 o 6 2 -9 1937.98 1644.15 144.01 o 8 2 -9 1244.98 1071.46 111.54 o 10 2 -9 1092.84 1016.87 114.24 o 12 2 -9 444.73 413.67 77.33 o -5 3 -9 527.09 811.90 102.54 o -3 3 -9 559.56 620.82 86.14 o -1 3 -9 1281.86 1633.76 189.53 o 1 3 -9 1474.56 1546.67 120.56 o 3 3 -9 1148.60 1053.78 92.77 o 5 3 -9 2020.75 1731.20 138.95 o 7 3 -9 566.79 515.84 84.88 o 9 3 -9 513.20 475.95 80.39 o 11 3 -9 788.32 752.05 93.19 o -6 4 -9 53.48 199.50 49.47 o -4 4 -9 19.73 59.26 45.43 o 0 4 -9 120.27 146.65 66.65 o 2 4 -9 49.62 23.72 53.36 o 4 4 -9 148.64 155.19 61.72 o 6 4 -9 36.72 2.87 66.19 o 8 4 -9 65.90 24.17 68.48 o 10 4 -9 258.48 260.12 71.81 o 12 4 -9 32.47 89.23 59.00 o -5 5 -9 509.92 524.89 77.46 o -1 5 -9 679.36 701.97 134.23 o 1 5 -9 592.49 716.67 74.68 o 3 5 -9 901.40 838.28 81.65 o 5 5 -9 742.05 646.19 80.39 o 7 5 -9 1287.58 1025.09 106.07 o 9 5 -9 335.87 324.03 77.38 o 11 5 -9 270.53 365.72 72.17 o -2 6 -9 1159.50 1452.12 167.64 o 0 6 -9 2400.11 2450.38 248.19 o 2 6 -9 2556.97 2446.43 243.21 o 4 6 -9 1885.11 1778.29 202.50 o 6 6 -9 1341.23 1096.76 163.26 o 8 6 -9 862.05 934.79 156.04 o 10 6 -9 1008.32 1199.73 157.24 o -1 7 -9 1288.43 1384.15 125.51 o 1 7 -9 1199.26 1301.95 181.59 o 3 7 -9 1919.54 1716.55 193.57 o 5 7 -9 1233.60 1132.74 150.46 o 7 7 -9 573.69 650.96 127.87 o 9 7 -9 295.96 403.03 94.72 o 11 7 -9 576.05 929.98 114.48 o -2 8 -9 70.31 87.91 44.83 o 0 8 -9 125.31 13.38 69.30 o 2 8 -9 23.49 12.25 71.47 o 4 8 -9 60.69 -79.61 79.61 o 6 8 -9 197.77 198.01 87.87 o 8 8 -9 137.67 390.09 85.26 o -3 9 -9 383.69 960.64 120.75 o -1 9 -9 518.89 624.85 70.52 o 1 9 -9 464.52 518.95 73.60 o 3 9 -9 174.48 200.68 60.83 o 5 9 -9 723.84 749.74 107.91 o 7 9 -9 332.14 862.25 328.06 o 9 9 -9 350.02 741.44 66.83 o -2 10 -9 533.14 801.96 63.59 o 0 10 -9 633.87 882.01 80.15 o 2 10 -9 989.68 1169.50 95.37 o 4 10 -9 978.68 1155.37 102.35 o 6 10 -9 768.68 756.16 130.79 o 1 11 -9 1035.01 1240.95 92.29 o 3 11 -9 659.05 648.81 97.90 o 5 11 -9 670.56 916.44 133.33 o 7 11 -9 437.54 724.73 85.45 o -6 0 -8 776.77 939.77 119.63 o -4 0 -8 3712.67 3447.69 298.09 o -2 0 -8 4582.04 4353.88 316.38 o 0 0 -8 8600.15 8815.22 510.66 o 2 0 -8 4720.28 4055.20 369.11 o 4 0 -8 2199.89 1729.68 191.94 o 6 0 -8 4262.60 3358.55 349.10 o 8 0 -8 3121.99 2488.94 268.97 o 10 0 -8 1586.12 1603.01 209.37 o 12 0 -8 1323.79 1193.97 167.12 o -7 1 -8 304.47 422.64 53.84 o -5 1 -8 710.34 843.40 75.97 o -3 1 -8 1411.25 1622.97 109.52 o -1 1 -8 1136.65 1267.60 84.76 o 1 1 -8 1831.95 1742.05 166.26 o 3 1 -8 1591.29 1267.79 106.12 o 5 1 -8 1413.96 1151.98 105.51 o 7 1 -8 1032.00 878.43 107.71 o 9 1 -8 1544.67 1444.54 122.85 o 11 1 -8 705.68 684.71 91.39 o 13 1 -8 228.80 244.48 64.87 o -6 2 -8 50.06 125.05 41.17 o -4 2 -8 40.03 41.08 32.39 o -2 2 -8 7.50 23.20 24.52 o 0 2 -8 11.05 7.40 57.44 o 2 2 -8 383.00 333.24 56.03 o 4 2 -8 34.06 1.51 59.17 o 6 2 -8 28.36 33.04 66.92 o 8 2 -8 61.32 63.72 73.59 o 10 2 -8 32.30 -15.43 71.11 o 12 2 -8 31.82 23.55 69.59 o -7 3 -8 642.77 884.19 78.62 o -5 3 -8 686.77 753.62 68.61 o -3 3 -8 1265.16 1265.67 84.47 o 1 3 -8 1899.19 1869.34 165.92 o 3 3 -8 1055.54 851.75 83.39 o 5 3 -8 1814.50 1567.08 127.15 o 7 3 -8 1005.20 835.54 99.64 o 9 3 -8 409.59 395.44 78.31 o 11 3 -8 657.53 668.23 91.78 o 13 3 -8 292.02 422.62 72.20 o -6 4 -8 804.67 837.26 73.60 o -4 4 -8 2336.54 2333.24 218.73 o 0 4 -8 7264.17 8073.50 462.29 o 2 4 -8 1714.35 1614.26 113.67 o 4 4 -8 2985.42 2684.57 192.40 o 6 4 -8 2092.03 1937.06 157.33 o 8 4 -8 3278.48 3216.94 233.21 o 10 4 -8 1174.17 1112.56 117.31 o 12 4 -8 487.45 473.24 75.33 o -5 5 -8 665.11 646.41 92.75 o -3 5 -8 1269.82 1199.55 139.47 o 1 5 -8 947.28 891.79 78.95 o 3 5 -8 2490.25 2416.74 161.27 o 5 5 -8 888.11 791.21 86.64 o 7 5 -8 948.81 860.67 104.78 o 9 5 -8 1038.04 940.37 142.47 o 11 5 -8 618.42 575.12 82.25 o -6 6 -8 3.56 63.04 50.32 o -2 6 -8 152.90 93.44 82.87 o 0 6 -8 26.00 11.77 90.09 o 2 6 -8 282.76 141.01 90.60 o 4 6 -8 96.55 31.26 84.16 o 6 6 -8 423.94 326.43 110.27 o 8 6 -8 187.47 201.15 61.28 o 10 6 -8 40.71 63.35 57.20 o 12 6 -8 35.96 354.15 52.31 o -3 7 -8 506.94 656.72 78.24 o -1 7 -8 860.14 801.51 89.23 o 1 7 -8 645.63 594.64 85.30 o 3 7 -8 856.74 617.90 112.42 o 5 7 -8 718.63 639.20 125.13 o 7 7 -8 609.05 565.51 138.18 o 9 7 -8 391.87 504.02 110.35 o 11 7 -8 230.24 531.93 88.80 o -2 8 -8 1411.48 1424.04 140.93 o 0 8 -8 1220.31 1145.57 103.22 o 2 8 -8 1987.10 1965.98 187.00 o 4 8 -8 1485.91 1342.81 119.36 o 6 8 -8 1593.96 1534.79 139.18 o 8 8 -8 1137.38 1480.41 180.82 o 10 8 -8 870.87 1192.94 150.89 o -3 9 -8 1067.66 1074.52 116.45 o -1 9 -8 1777.92 1713.43 124.20 o 1 9 -8 985.99 1019.70 93.04 o 3 9 -8 1165.89 1198.20 106.73 o 5 9 -8 550.64 595.31 81.71 o 7 9 -8 1336.05 1519.51 278.25 o 9 9 -8 987.73 1432.87 101.09 o -2 10 -8 40.18 117.14 49.98 o 0 10 -8 134.11 289.12 53.76 o 2 10 -8 41.41 183.42 80.77 o 4 10 -8 483.85 549.62 74.20 o 6 10 -8 98.25 304.61 83.82 o 8 10 -8 274.24 489.72 73.21 o -1 11 -8 354.06 514.06 128.73 o 1 11 -8 176.20 413.45 46.62 o 3 11 -8 822.59 1109.94 119.46 o 5 11 -8 351.60 413.25 81.33 o 7 11 -8 134.14 348.41 59.43 o 0 12 -8 650.45 669.60 102.97 o 2 12 -8 496.07 529.27 88.20 o 4 12 -8 719.41 857.76 111.73 o 6 12 -8 712.44 954.03 97.82 o -7 1 -7 596.78 776.74 77.29 o -5 1 -7 1195.08 1344.93 102.59 o -3 1 -7 706.69 823.93 64.99 o -1 1 -7 1564.63 1537.65 96.94 o 1 1 -7 2538.40 2178.61 153.69 o 3 1 -7 2524.32 2144.14 153.67 o 5 1 -7 2020.68 1732.12 139.94 o 7 1 -7 979.89 989.68 106.02 o 9 1 -7 1265.94 1209.18 115.65 o 11 1 -7 377.04 391.62 77.51 o 13 1 -7 230.95 172.21 70.06 o -8 2 -7 824.62 836.55 80.82 o -6 2 -7 2641.40 2478.35 165.56 o -4 2 -7 3202.93 2892.18 180.60 o -2 2 -7 5951.22 5797.59 439.87 o 0 2 -7 3231.19 2963.14 204.73 o 2 2 -7 4039.07 3428.81 234.32 o 4 2 -7 6109.18 5465.60 355.54 o 6 2 -7 7600.71 6493.14 429.60 o 8 2 -7 2214.39 1995.79 177.35 o 10 2 -7 1723.06 1599.74 134.89 o 12 2 -7 292.60 269.45 80.86 o -7 3 -7 998.74 1018.25 89.53 o -5 3 -7 755.26 899.76 79.63 o -3 3 -7 1518.17 1589.70 153.64 o 1 3 -7 2128.27 2048.85 137.68 o 3 3 -7 3311.68 2928.19 225.90 o 5 3 -7 1195.64 1081.36 105.85 o 7 3 -7 1703.84 1730.44 136.38 o 9 3 -7 1496.96 1472.89 124.26 o 11 3 -7 408.54 444.14 84.85 o 13 3 -7 337.65 379.86 70.98 o -8 4 -7 52.93 131.52 46.52 o -6 4 -7 41.82 38.41 41.87 o -4 4 -7 66.32 76.17 54.02 o -2 4 -7 38.85 64.32 41.05 o 0 4 -7 1440.76 1601.37 112.43 o 2 4 -7 80.72 63.09 38.11 o 4 4 -7 258.53 268.84 62.76 o 6 4 -7 51.08 32.47 59.02 o 8 4 -7 81.26 39.65 64.83 o 10 4 -7 342.05 318.04 91.98 o 12 4 -7 51.36 78.29 55.05 o -7 5 -7 924.16 930.03 84.99 o -5 5 -7 582.73 477.06 83.82 o -3 5 -7 808.29 756.20 67.42 o 1 5 -7 1960.70 1940.03 145.47 o 3 5 -7 2452.32 2193.14 155.34 o 5 5 -7 1006.99 936.43 90.87 o 7 5 -7 787.57 677.24 92.68 o 9 5 -7 428.46 454.88 85.30 o 11 5 -7 213.59 258.10 79.61 o 13 5 -7 239.60 393.98 61.51 o -6 6 -7 1495.28 1338.16 153.81 o -4 6 -7 1601.89 1393.63 96.81 o -2 6 -7 2947.22 2719.78 243.29 o 0 6 -7 2225.70 2198.04 152.32 o 2 6 -7 2608.14 2471.59 234.45 o 4 6 -7 3846.32 4060.96 338.66 o 6 6 -7 2877.18 3141.83 219.38 o 8 6 -7 2184.44 2082.97 161.16 o 10 6 -7 836.49 913.97 95.63 o 12 6 -7 513.49 684.95 82.38 o -7 7 -7 528.81 565.91 60.55 o -5 7 -7 808.53 759.68 94.90 o -3 7 -7 2136.23 2213.10 186.96 o -1 7 -7 175.60 183.09 78.49 o 1 7 -7 3277.72 3237.82 209.98 o 3 7 -7 847.79 728.42 84.16 o 5 7 -7 2900.93 3113.71 301.26 o 7 7 -7 1544.08 1572.18 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