data_6 _shelx_title ' mailand in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 304.32 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.6880 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.2506 _cell_length_b 8.4726 _cell_length_c 9.4210 _cell_angle_alpha 113.828 _cell_angle_beta 103.543 _cell_angle_gamma 98.368 _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 0 0 19370.49 20170.88 194.40 o 2 0 0 22.28 37.71 4.80 o 3 0 0 8783.85 9307.85 111.01 o 4 0 0 17083.15 17075.91 209.32 o 5 0 0 101.57 86.07 13.16 o 6 0 0 34.96 33.50 7.33 o 7 0 0 8162.68 8194.79 239.44 o 8 0 0 1999.22 2046.87 135.07 o 9 0 0 101.64 103.67 28.32 o 10 0 0 38.56 92.11 35.40 o 11 0 0 2576.57 2688.65 388.01 o -11 1 0 2748.57 3166.87 292.73 o -10 1 0 8484.50 8424.20 268.75 o -9 1 0 610.44 559.68 55.53 o -8 1 0 579.80 660.65 57.22 o -7 1 0 7182.86 7212.49 171.23 o -6 1 0 4910.91 4875.71 89.15 o -5 1 0 352.84 321.78 16.77 o -4 1 0 3379.03 3359.87 55.75 o -3 1 0 49133.83 49955.59 344.85 o -2 1 0 11214.12 11179.73 81.38 o -1 1 0 15774.93 15710.42 94.68 o 0 1 0 30.34 112.89 19.74 o 1 1 0 10816.88 11279.75 82.01 o 2 1 0 870.80 1051.60 21.81 o 3 1 0 13259.53 13729.96 146.88 o 4 1 0 550.42 519.54 24.78 o 5 1 0 142.70 126.56 13.53 o 6 1 0 1974.22 1850.50 73.83 o 7 1 0 6484.70 6272.41 220.66 o 8 1 0 283.90 284.10 46.54 o 9 1 0 1088.25 1112.11 87.60 o 10 1 0 7905.51 7896.83 300.63 o -11 2 0 1859.08 2060.17 166.69 o -10 2 0 10.82 44.63 28.73 o -9 2 0 20.77 0.08 20.03 o -8 2 0 109.09 127.07 23.09 o -7 2 0 3870.69 3771.57 111.01 o -6 2 0 2476.42 2409.48 54.53 o -5 2 0 2261.58 2126.71 43.80 o -4 2 0 24505.29 24771.96 213.85 o -3 2 0 24655.20 24182.12 176.66 o -2 2 0 5.37 18.43 4.22 o -1 2 0 3240.04 3275.19 38.27 o 0 2 0 78145.41 79831.32 925.53 o 1 2 0 13496.27 13939.53 154.36 o 2 2 0 374.66 429.60 16.14 o 3 2 0 3961.23 4097.65 69.52 o 4 2 0 17781.50 17771.12 203.43 o 5 2 0 138.59 150.51 15.03 o 6 2 0 1007.66 1030.04 51.89 o 7 2 0 10290.33 10890.87 355.02 o 8 2 0 7665.25 7855.23 283.31 o 9 2 0 787.89 710.04 110.77 o 10 2 0 70.89 139.63 108.10 o -11 3 0 611.74 463.38 105.06 o -10 3 0 6484.06 6551.21 210.20 o -9 3 0 85.37 75.11 22.60 o -8 3 0 148.96 135.34 27.13 o -7 3 0 13916.99 13816.89 221.20 o -6 3 0 15793.32 15426.47 208.97 o -5 3 0 42.49 34.22 9.58 o -4 3 0 1247.78 1227.34 33.07 o -3 3 0 37614.06 36782.36 277.02 o -2 3 0 10843.60 10675.15 96.27 o -1 3 0 5101.98 5126.74 62.03 o 0 3 0 1260.80 1283.30 30.30 o 1 3 0 5616.19 5785.80 98.53 o 2 3 0 400.25 436.92 18.64 o 3 3 0 940.48 1012.03 41.00 o 4 3 0 1190.03 1150.41 43.01 o 5 3 0 3414.01 3375.05 97.19 o 6 3 0 3071.19 3114.75 113.82 o 7 3 0 7878.01 7948.82 315.57 o 8 3 0 5.87 10.78 54.73 o 9 3 0 607.33 655.85 116.89 o -11 4 0 355.18 244.55 76.80 o -10 4 0 795.88 769.09 60.96 o -9 4 0 1537.65 1568.73 86.44 o -8 4 0 51.84 61.84 15.07 o -7 4 0 2344.15 2305.43 84.01 o -6 4 0 2119.86 2077.84 62.09 o -5 4 0 3192.98 3110.52 61.60 o -4 4 0 16416.84 16053.85 152.70 o -3 4 0 24887.90 24588.30 203.19 o -2 4 0 1197.06 1226.10 33.30 o -1 4 0 14.16 34.68 6.79 o 0 4 0 22087.04 22838.80 249.63 o 1 4 0 3028.79 2958.74 62.52 o 2 4 0 1896.84 1936.59 44.02 o 3 4 0 6464.92 6509.96 136.65 o 4 4 0 19232.89 18810.67 364.55 o 5 4 0 1113.23 1134.39 58.86 o 6 4 0 187.87 183.16 42.22 o 7 4 0 6249.58 6632.65 313.96 o 8 4 0 6497.07 6616.37 476.33 o 9 4 0 356.29 332.46 187.61 o -10 5 0 4747.53 4752.87 207.67 o -9 5 0 69.94 58.72 17.90 o -8 5 0 251.14 276.74 34.24 o -7 5 0 12409.27 12411.86 218.53 o -6 5 0 28276.07 28026.47 470.13 o -5 5 0 2551.84 2521.01 66.46 o -4 5 0 44.00 38.79 7.82 o -3 5 0 14663.34 14305.04 235.72 o -2 5 0 4195.64 4040.60 64.02 o -1 5 0 28.34 18.50 8.85 o 0 5 0 1303.62 1267.40 44.24 o 1 5 0 10098.52 9283.81 249.64 o 2 5 0 146.98 118.48 16.57 o 3 5 0 448.13 414.20 38.73 o 4 5 0 627.19 617.09 45.17 o 5 5 0 4341.82 4318.27 127.73 o 6 5 0 2366.23 2559.82 163.96 o 7 5 0 3743.03 4094.60 257.72 o 8 5 0 73.74 97.85 105.12 o -10 6 0 1645.98 1838.78 137.83 o -9 6 0 4902.76 5008.16 217.78 o -8 6 0 1668.95 1657.17 101.41 o -7 6 0 3654.84 3737.10 141.75 o -6 6 0 1057.89 1066.84 47.50 o -5 6 0 1547.68 1531.73 49.83 o -4 6 0 1455.67 1440.89 46.64 o -3 6 0 5333.83 5052.26 121.08 o -2 6 0 20.93 18.81 7.96 o -1 6 0 77.52 85.74 18.42 o 0 6 0 6991.88 6445.27 234.26 o 1 6 0 1819.51 1850.70 77.17 o 2 6 0 1165.48 1190.20 63.31 o 3 6 0 5273.67 5516.09 197.15 o 4 6 0 15867.83 15688.54 326.75 o 5 6 0 2663.92 2718.17 120.32 o 6 6 0 7.34 -44.65 61.77 o 7 6 0 1613.42 1643.39 211.57 o -10 7 0 5306.19 5389.41 313.63 o -9 7 0 896.14 912.65 84.75 o -8 7 0 74.12 80.70 22.86 o -7 7 0 5412.44 5447.14 151.89 o -6 7 0 13234.08 13404.59 276.38 o -5 7 0 915.22 879.93 43.35 o -4 7 0 4.21 12.46 11.72 o -3 7 0 5430.71 5384.59 126.02 o -2 7 0 3375.83 3333.52 93.89 o -1 7 0 310.62 267.90 26.99 o 0 7 0 2989.04 2984.20 117.07 o 1 7 0 11515.85 10843.50 334.05 o 2 7 0 3278.59 3438.06 119.05 o 3 7 0 1195.81 1167.38 78.86 o 4 7 0 115.90 116.61 25.41 o 5 7 0 1889.88 1948.16 149.87 o 6 7 0 616.10 702.03 114.60 o -9 8 0 4369.95 4710.37 247.33 o -8 8 0 1182.36 1199.23 79.97 o -7 8 0 1318.79 1383.61 82.49 o -6 8 0 181.72 138.55 25.74 o -5 8 0 375.75 436.56 49.01 o -4 8 0 62.39 63.40 18.28 o -3 8 0 386.74 440.12 40.34 o -2 8 0 1238.08 1198.75 68.06 o -1 8 0 1571.90 1589.23 88.38 o 0 8 0 5181.02 5365.50 194.81 o 1 8 0 2978.46 3019.82 123.87 o 2 8 0 103.98 92.95 35.84 o 3 8 0 2119.58 2071.87 123.53 o 4 8 0 5602.80 5604.78 193.85 o 5 8 0 969.32 1010.71 354.02 o -9 9 0 1239.75 1201.08 250.31 o -8 9 0 65.13 44.12 31.39 o -7 9 0 941.90 969.96 88.23 o -6 9 0 4496.26 4545.89 193.59 o -5 9 0 108.65 50.32 23.02 o -4 9 0 747.52 731.60 60.65 o -3 9 0 5527.68 5419.62 191.49 o -2 9 0 4151.38 4048.46 207.73 o -1 9 0 56.04 69.05 34.77 o 0 9 0 945.29 920.62 78.14 o 1 9 0 6515.97 6409.81 222.13 o 2 9 0 2910.80 3019.18 163.36 o 3 9 0 330.60 342.75 62.77 o 4 9 0 149.72 405.64 206.93 o -7 10 0 40.18 25.13 40.85 o -6 10 0 1028.06 987.32 109.15 o -5 10 0 1314.85 1384.61 124.89 o -4 10 0 100.64 104.81 39.25 o -3 10 0 38.71 63.79 31.59 o -2 10 0 846.70 920.62 86.28 o -1 10 0 1642.77 1769.61 120.27 o 0 10 0 2980.03 3024.09 166.29 o 1 10 0 1398.08 1344.84 237.99 o 2 10 0 12.56 89.38 117.21 o -3 11 0 3443.24 3237.47 414.00 o 1 -11 1 7.08 43.61 78.50 o 2 -11 1 1564.82 1477.85 229.89 o -3 -10 1 1258.92 1051.92 164.09 o -2 -10 1 424.70 407.42 96.74 o -1 -10 1 412.11 426.53 69.92 o 0 -10 1 914.44 1001.31 91.56 o 1 -10 1 766.81 869.75 85.44 o 2 -10 1 1460.13 1385.75 157.65 o 3 -10 1 94.36 55.52 26.94 o 4 -10 1 288.76 291.14 55.67 o 5 -10 1 1123.99 1266.05 117.04 o 6 -10 1 342.69 381.78 65.84 o 7 -10 1 477.97 517.29 73.63 o 8 -10 1 1008.48 885.50 215.01 o -4 -9 1 596.47 540.75 117.79 o -3 -9 1 150.53 147.68 37.83 o -2 -9 1 2059.22 2168.84 134.21 o -1 -9 1 7080.28 7387.15 258.19 o 0 -9 1 1267.55 1156.71 82.40 o 1 -9 1 57.76 75.05 24.55 o 2 -9 1 2607.18 2599.19 117.07 o 3 -9 1 3565.07 3461.82 151.69 o 4 -9 1 22.75 31.47 27.58 o 5 -9 1 1194.71 1187.87 96.06 o 6 -9 1 8299.85 8560.31 263.15 o 7 -9 1 3126.33 3114.28 154.64 o 8 -9 1 452.00 492.02 87.23 o -6 -8 1 43.26 13.53 46.60 o -5 -8 1 1476.30 1667.96 168.40 o -4 -8 1 7039.70 7149.49 213.46 o -3 -8 1 2087.52 2131.53 109.24 o -2 -8 1 1109.31 1195.96 87.16 o -1 -8 1 493.64 516.13 51.60 o 0 -8 1 1834.99 1919.62 96.72 o 1 -8 1 27.13 38.66 29.04 o 2 -8 1 138.01 124.10 19.36 o 3 -8 1 2380.89 2466.53 93.11 o 4 -8 1 2233.99 2200.98 95.73 o 5 -8 1 2855.31 3044.95 110.18 o 6 -8 1 2029.36 1969.29 87.73 o 7 -8 1 337.63 303.45 37.23 o 8 -8 1 492.84 557.90 61.75 o 9 -8 1 4634.90 4614.83 244.92 o 10 -8 1 1565.38 1398.70 270.74 o -7 -7 1 1266.38 1371.06 400.51 o -6 -7 1 1339.98 1305.95 141.55 o -5 -7 1 4168.44 4207.82 270.66 o -4 -7 1 1984.53 1995.10 101.99 o -3 -7 1 24.39 18.74 16.60 o -2 -7 1 449.82 486.68 46.46 o -1 -7 1 6854.25 6944.24 164.39 o 0 -7 1 113.41 81.68 24.70 o 1 -7 1 151.01 139.80 22.76 o 2 -7 1 5409.91 5641.35 107.89 o 3 -7 1 15572.33 15178.31 230.29 o 4 -7 1 395.27 381.70 28.29 o 5 -7 1 1401.12 1298.26 55.17 o 6 -7 1 15240.89 15171.95 382.53 o 7 -7 1 7274.04 7209.03 215.80 o 8 -7 1 488.38 544.89 61.12 o 9 -7 1 57.10 -6.10 48.14 o 10 -7 1 2867.77 3005.41 291.44 o -7 -6 1 5219.24 5526.25 475.56 o -6 -6 1 305.36 271.76 80.65 o -5 -6 1 398.99 434.96 47.72 o -4 -6 1 8593.89 8755.95 206.34 o -3 -6 1 1947.81 2103.75 91.73 o -2 -6 1 171.45 164.07 24.48 o -1 -6 1 2995.97 2870.05 74.58 o 0 -6 1 8707.94 8600.98 196.69 o 1 -6 1 136.04 123.98 11.89 o 2 -6 1 428.55 431.00 27.00 o 3 -6 1 9613.71 9296.16 120.46 o 4 -6 1 11458.53 11074.20 190.80 o 5 -6 1 3286.70 3309.30 67.63 o 6 -6 1 3122.99 3218.97 85.24 o 7 -6 1 108.41 120.46 27.40 o 8 -6 1 46.95 33.75 18.89 o 9 -6 1 1447.84 1345.10 124.30 o 10 -6 1 650.70 572.54 92.02 o -8 -5 1 169.23 221.70 58.38 o -7 -5 1 2023.03 2071.53 174.01 o -6 -5 1 514.46 556.34 72.63 o -5 -5 1 2449.18 2413.17 97.06 o -4 -5 1 2395.96 2498.89 92.42 o -3 -5 1 161.26 181.64 20.17 o -2 -5 1 224.86 258.75 17.99 o -1 -5 1 8638.65 8507.68 159.49 o 0 -5 1 2.65 10.99 6.31 o 1 -5 1 3617.72 3442.00 77.32 o 2 -5 1 16116.60 15788.11 247.15 o 3 -5 1 36968.89 35124.12 557.51 o 4 -5 1 1809.27 1835.93 43.42 o 5 -5 1 16.37 18.82 9.51 o 6 -5 1 8253.79 7908.67 165.23 o 7 -5 1 7287.20 7263.50 165.97 o 8 -5 1 19.75 44.26 21.13 o 9 -5 1 481.30 454.34 47.63 o 10 -5 1 5742.87 5723.58 226.44 o -9 -4 1 290.26 183.74 116.69 o -8 -4 1 5989.68 5955.95 302.71 o -7 -4 1 8310.43 8357.70 336.43 o -6 -4 1 775.32 785.97 76.36 o -5 -4 1 15.60 14.50 13.15 o -4 -4 1 13967.80 14063.78 209.18 o -3 -4 1 2635.47 2790.22 61.12 o -2 -4 1 1276.83 1283.24 37.89 o -1 -4 1 15302.77 15746.53 279.79 o 0 -4 1 43830.78 43733.54 687.85 o 1 -4 1 4212.23 4049.96 65.36 o 2 -4 1 1838.46 1799.84 39.32 o 3 -4 1 7014.46 6856.80 85.06 o 4 -4 1 9443.91 9341.93 130.27 o 5 -4 1 649.52 638.15 35.09 o 6 -4 1 1941.41 1941.97 66.96 o 7 -4 1 1367.20 1293.05 64.70 o 8 -4 1 40.01 45.50 17.14 o 9 -4 1 450.62 409.11 51.34 o 10 -4 1 341.40 356.12 50.05 o -10 -3 1 4734.53 4358.66 550.49 o -9 -3 1 705.05 666.95 92.61 o -8 -3 1 523.68 599.19 79.70 o -7 -3 1 2342.18 2318.89 127.00 o -6 -3 1 276.88 352.02 43.88 o -5 -3 1 73.95 81.76 13.96 o -4 -3 1 3.44 16.93 8.53 o -3 -3 1 8283.60 8181.97 110.67 o -2 -3 1 2293.47 2520.20 41.98 o -1 -3 1 17937.10 18741.09 279.48 o 0 -3 1 1465.57 1503.12 33.36 o 1 -3 1 2545.54 2500.39 66.16 o 2 -3 1 7197.30 6957.21 73.53 o 3 -3 1 44945.97 44859.61 429.66 o 4 -3 1 3971.34 3923.91 85.80 o 5 -3 1 112.95 101.35 13.65 o 6 -3 1 5969.47 5759.83 110.44 o 7 -3 1 6375.69 6325.26 149.55 o 8 -3 1 363.94 398.13 46.46 o 9 -3 1 1607.52 1590.70 94.68 o 10 -3 1 10583.28 10935.40 293.65 o 11 -3 1 3039.46 3001.31 280.96 o -10 -2 1 208.78 234.82 88.08 o -9 -2 1 37.50 42.17 44.07 o -8 -2 1 2724.28 2729.50 122.99 o -7 -2 1 7095.88 7134.26 206.06 o -6 -2 1 92.09 64.99 10.64 o -5 -2 1 548.31 515.37 25.91 o -4 -2 1 23104.59 22581.37 232.16 o -3 -2 1 14438.39 15031.38 143.94 o -2 -2 1 20.97 35.04 4.43 o -1 -2 1 19241.73 20424.27 237.64 o 0 -2 1 92608.80 92354.31 521.72 o 1 -2 1 15957.57 15757.24 211.45 o 2 -2 1 4386.13 4280.53 44.88 o 3 -2 1 5587.12 5613.67 75.45 o 4 -2 1 10782.49 11136.11 139.88 o 5 -2 1 868.72 896.01 35.78 o 6 -2 1 278.13 300.64 19.26 o 7 -2 1 6759.40 6627.86 189.85 o 8 -2 1 1872.92 1844.97 102.78 o 9 -2 1 1165.46 1093.40 87.35 o 10 -2 1 715.45 722.12 73.43 o -10 -1 1 4822.77 5045.44 236.79 o -9 -1 1 222.95 165.87 35.79 o -8 -1 1 21.70 17.36 23.69 o -7 -1 1 7104.53 7168.90 185.75 o -6 -1 1 1705.53 1713.15 65.92 o -5 -1 1 26.17 32.74 11.20 o -4 -1 1 42.18 73.50 11.07 o -3 -1 1 25794.03 25730.15 505.21 o -2 -1 1 25427.49 27006.64 227.81 o -1 -1 1 26991.10 28551.62 199.13 o 0 -1 1 1636.30 1823.14 42.63 o 1 -1 1 282.58 291.67 9.01 o 2 -1 1 108.96 161.43 8.27 o 3 -1 1 15026.84 14829.04 229.21 o 4 -1 1 10.40 18.48 6.78 o 5 -1 1 397.28 370.96 21.85 o 6 -1 1 6649.05 6613.03 152.00 o 7 -1 1 12155.27 11985.92 321.17 o 8 -1 1 1.05 -1.55 13.90 o 9 -1 1 1221.60 1191.16 100.78 o 10 -1 1 9368.10 9318.45 269.51 o -11 0 1 1977.73 1997.76 186.68 o -10 0 1 151.66 132.82 39.15 o -9 0 1 39.94 31.75 20.25 o -8 0 1 1303.41 1286.86 73.10 o -7 0 1 5947.95 6005.17 152.13 o -6 0 1 899.28 890.30 48.57 o -5 0 1 3246.89 3230.34 78.50 o -4 0 1 52302.50 54316.41 511.39 o -3 0 1 43353.57 45355.27 447.13 o -2 0 1 14.04 29.45 4.71 o -1 0 1 6164.68 6514.63 59.61 o 0 0 1 38075.81 45233.91 897.32 o 1 0 1 6079.83 6224.85 59.62 o 2 0 1 445.64 504.99 14.46 o 3 0 1 10364.13 10542.04 120.83 o 4 0 1 17799.00 18318.87 207.02 o 5 0 1 63.19 72.22 13.61 o 6 0 1 305.47 335.56 30.65 o 7 0 1 10644.91 10964.92 263.07 o 8 0 1 5639.36 5782.56 230.70 o 9 0 1 1244.50 1146.45 103.06 o 10 0 1 864.83 868.77 88.62 o -11 1 1 936.28 843.83 90.77 o -10 1 1 5724.92 5732.81 212.74 o -9 1 1 50.32 49.26 21.32 o -8 1 1 784.69 747.02 55.06 o -7 1 1 19291.58 19234.07 301.91 o -6 1 1 13970.12 13622.02 182.57 o -5 1 1 1178.12 1105.89 37.47 o -4 1 1 77.33 88.78 9.14 o -3 1 1 22253.46 22673.94 158.24 o -2 1 1 4819.53 4682.71 44.29 o -1 1 1 5704.33 5610.03 52.68 o 0 1 1 1272.24 1320.62 46.40 o 1 1 1 1214.10 1268.30 24.59 o 2 1 1 267.48 305.57 14.10 o 3 1 1 4800.63 4877.08 90.78 o 4 1 1 557.28 557.75 28.21 o 5 1 1 2335.27 2263.36 64.70 o 6 1 1 9218.97 9199.62 204.87 o 7 1 1 16196.04 16506.52 412.49 o 8 1 1 389.08 364.23 64.87 o 9 1 1 120.51 106.09 45.94 o 10 1 1 4153.63 3843.46 308.42 o -11 2 1 512.83 477.78 66.31 o -10 2 1 424.92 349.45 46.98 o -9 2 1 1236.92 1196.73 74.69 o -8 2 1 2096.41 2014.57 79.07 o -7 2 1 7721.07 7787.10 156.42 o -6 2 1 296.22 260.63 17.38 o -5 2 1 1061.55 1056.58 30.25 o -4 2 1 27215.44 27367.72 216.83 o -3 2 1 33243.53 33364.91 214.84 o -2 2 1 3028.64 3058.44 35.21 o -1 2 1 68.34 78.17 5.00 o 0 2 1 28507.85 28916.79 448.33 o 1 2 1 1994.92 2063.66 54.82 o 2 2 1 1665.02 1770.81 42.58 o 3 2 1 15660.51 15936.57 196.71 o 4 2 1 32899.81 32934.76 331.19 o 5 2 1 2685.06 2735.97 79.33 o 6 2 1 32.11 44.47 14.44 o 7 2 1 6861.50 7136.01 298.28 o 8 2 1 3971.88 4258.40 222.51 o 9 2 1 147.30 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