data_2019651 _cell_angle_alpha 90.000 _cell_angle_beta 114.388 _cell_angle_gamma 90.000 _cell_length_a 10.1577 _cell_length_b 6.9703 _cell_length_c 10.7705 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file ku3136Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' nicolas1m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.19 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 4 0 0 42.40 35.17 14.50 o 6 0 0 3855.31 4063.74 89.20 o 8 0 0 0.53 36.99 31.03 o 10 0 0 210.28 227.73 47.48 o 2 1 0 1640.09 1468.66 22.65 o 3 1 0 2509.38 2143.08 30.42 o 4 1 0 4460.19 4554.37 55.81 o 5 1 0 2164.52 2351.12 41.55 o 6 1 0 930.84 995.78 31.36 o 7 1 0 3193.70 3114.75 58.93 o 8 1 0 1382.80 1363.92 45.11 o 9 1 0 204.97 192.08 28.98 o 10 1 0 319.84 296.38 35.68 o 11 1 0 97.64 86.01 40.18 o 0 2 0 268.73 369.71 28.72 o 1 2 0 1009.93 935.23 19.72 o 2 2 0 200.06 206.73 14.50 o 3 2 0 585.22 581.35 17.45 o 4 2 0 10.37 52.54 11.77 o 5 2 0 753.39 770.61 25.86 o 6 2 0 714.69 709.05 26.32 o 7 2 0 138.35 140.83 20.68 o 8 2 0 1128.30 1149.48 44.17 o 9 2 0 212.30 236.67 32.28 o 10 2 0 1809.74 1847.58 64.95 o 11 2 0 141.74 73.28 41.26 o 1 3 0 542.22 653.18 31.80 o 2 3 0 2037.89 2252.30 40.84 o 3 3 0 3143.80 2960.25 66.05 o 4 3 0 27.17 39.50 14.58 o 5 3 0 186.85 224.82 19.05 o 6 3 0 242.68 193.39 23.31 o 7 3 0 695.45 724.02 41.47 o 8 3 0 1754.48 1610.58 63.15 o 9 3 0 29.63 20.78 35.78 o 10 3 0 5.66 78.93 42.06 o 0 4 0 19496.48 19318.68 392.25 o 1 4 0 1920.93 1743.86 74.00 o 2 4 0 40.45 57.96 13.05 o 3 4 0 1525.84 1559.31 36.00 o 4 4 0 705.88 649.29 32.07 o 5 4 0 1795.29 1772.83 48.46 o 6 4 0 92.33 104.73 26.51 o 7 4 0 29.51 40.72 38.87 o 8 4 0 135.65 143.15 46.59 o 9 4 0 0.55 6.48 76.82 o 10 4 0 43.79 30.99 53.59 o 1 5 0 1206.91 1193.00 57.66 o 2 5 0 2499.73 2654.28 58.01 o 3 5 0 1192.85 1265.80 37.51 o 4 5 0 676.71 647.16 35.48 o 5 5 0 1211.60 1252.12 71.32 o 6 5 0 619.02 507.45 66.80 o 7 5 0 1807.05 2033.50 214.74 o 8 5 0 51.72 55.29 46.80 o 9 5 0 409.41 309.09 65.87 o 0 6 0 837.76 821.73 68.92 o 1 6 0 102.14 57.03 43.92 o 2 6 0 1115.59 1218.58 54.36 o 3 6 0 312.32 289.69 25.76 o 4 6 0 622.63 642.42 46.05 o 5 6 0 131.93 129.18 32.51 o 6 6 0 35.86 76.02 44.28 o 7 6 0 36.28 5.86 46.31 o 8 6 0 13.20 35.64 47.87 o 1 7 0 36.53 31.20 44.04 o 2 7 0 34.11 -6.78 34.14 o 3 7 0 962.41 1034.39 58.82 o 4 7 0 68.86 78.81 36.43 o 5 7 0 1.14 -44.36 46.56 o 6 7 0 23.50 5.63 60.82 o 0 8 0 317.09 369.70 109.12 o 1 8 0 231.33 259.89 60.33 o 2 8 0 199.08 210.60 74.48 o 3 8 0 132.36 157.79 56.64 o 4 8 0 166.23 203.61 58.30 o -11 0 1 149.24 143.98 56.21 o -9 0 1 1281.23 1397.78 68.66 o -7 0 1 989.68 1116.10 45.20 o -5 0 1 5646.56 5931.97 105.64 o -3 0 1 8278.05 7556.31 99.71 o 3 0 1 3825.34 4593.10 71.49 o 5 0 1 9253.40 9954.07 179.58 o 7 0 1 92.73 140.62 65.67 o 9 0 1 1219.79 1436.78 76.74 o 11 0 1 2104.46 2259.65 145.56 o -11 1 1 81.15 51.43 30.33 o -10 1 1 7.70 2.11 25.93 o -9 1 1 438.58 458.45 30.73 o -8 1 1 51.93 49.67 19.83 o -7 1 1 1554.06 1511.03 38.74 o -6 1 1 4081.20 3889.65 63.17 o -5 1 1 447.71 365.24 18.58 o -4 1 1 776.53 716.56 18.09 o -3 1 1 12496.66 11076.82 116.21 o 2 1 1 4087.23 4234.74 50.25 o 3 1 1 772.47 696.93 19.60 o 4 1 1 1092.58 1166.70 27.08 o 5 1 1 18.73 -9.32 14.23 o 6 1 1 3474.36 3953.74 67.85 o 7 1 1 3191.80 3244.62 63.07 o 8 1 1 186.64 202.90 27.29 o 9 1 1 302.04 270.69 43.99 o 10 1 1 801.87 997.78 54.37 o 11 1 1 33.20 44.93 42.04 o -11 2 1 1606.42 1897.59 65.41 o -10 2 1 126.75 141.42 31.91 o -9 2 1 1223.95 1297.73 51.16 o -8 2 1 372.06 324.22 28.07 o -7 2 1 248.92 253.96 22.72 o -6 2 1 266.49 233.88 17.98 o -5 2 1 43.69 -2.37 12.26 o -4 2 1 47.84 6.19 10.44 o -3 2 1 1710.60 1377.16 25.76 o -2 2 1 0.07 -3.33 7.51 o -1 2 1 2.92 13.11 7.75 o 0 2 1 720.24 711.03 19.77 o 1 2 1 21816.83 21492.99 301.54 o 2 2 1 190.41 191.08 11.10 o 3 2 1 4509.06 4776.97 62.19 o 4 2 1 1221.31 1184.21 31.93 o 5 2 1 52.59 37.42 15.21 o 6 2 1 187.45 213.09 20.50 o 7 2 1 119.06 95.06 21.75 o 8 2 1 71.53 40.40 22.21 o 9 2 1 486.65 544.82 42.09 o 10 2 1 40.28 20.88 33.61 o -11 3 1 9.11 8.33 41.78 o -10 3 1 509.81 464.09 53.45 o -9 3 1 64.56 47.16 35.10 o -8 3 1 112.37 86.23 29.63 o -7 3 1 1223.34 1131.08 40.38 o -6 3 1 9909.85 9788.34 139.92 o -5 3 1 33.52 39.03 14.47 o -4 3 1 3971.50 3746.33 54.37 o -3 3 1 785.31 687.59 18.79 o -2 3 1 2822.28 2553.21 42.66 o -1 3 1 325.43 372.55 19.48 o 0 3 1 630.53 676.54 23.21 o 1 3 1 130.39 156.37 15.99 o 2 3 1 366.28 380.82 20.83 o 3 3 1 1330.03 1238.15 33.65 o 4 3 1 8.54 33.28 13.54 o 5 3 1 80.82 34.60 17.12 o 6 3 1 650.64 655.27 37.06 o 7 3 1 808.96 827.95 47.16 o 8 3 1 5.03 21.52 23.81 o 9 3 1 115.40 64.08 40.45 o 10 3 1 291.52 155.11 61.94 o -10 4 1 0.16 -34.44 48.39 o -9 4 1 1604.24 1582.91 315.67 o -8 4 1 20.74 -30.99 37.79 o -7 4 1 911.33 799.35 45.43 o -6 4 1 22.39 18.07 18.91 o -5 4 1 1315.31 1234.64 42.57 o -4 4 1 3.86 1.42 15.24 o -3 4 1 405.05 398.10 19.37 o -2 4 1 38.47 46.54 13.52 o -1 4 1 5963.93 6287.52 101.97 o 0 4 1 37.80 -6.74 17.78 o 1 4 1 457.18 462.45 22.63 o 2 4 1 31.33 43.63 15.07 o 3 4 1 673.36 685.09 50.32 o 4 4 1 1163.23 1046.18 36.39 o 5 4 1 1372.34 1417.20 46.56 o 6 4 1 477.74 417.24 36.78 o 7 4 1 221.47 167.98 48.61 o 8 4 1 9.69 -35.80 35.80 o 9 4 1 492.40 420.74 90.01 o -9 5 1 1.03 -25.96 45.58 o -8 5 1 123.65 101.27 59.28 o -7 5 1 415.25 367.47 73.58 o -6 5 1 559.38 463.89 36.61 o -5 5 1 550.25 536.30 33.59 o -4 5 1 778.07 857.87 51.76 o -3 5 1 1335.12 1542.77 37.56 o -2 5 1 1.64 16.37 22.75 o -1 5 1 631.83 625.65 33.26 o 0 5 1 1094.01 1109.10 41.53 o 1 5 1 53.35 78.69 29.26 o 2 5 1 1237.73 1317.58 68.54 o 3 5 1 25.18 59.51 19.66 o 4 5 1 997.65 976.63 42.17 o 5 5 1 1477.74 1417.50 116.32 o 6 5 1 3700.98 3835.76 160.25 o 7 5 1 343.23 281.67 53.46 o 8 5 1 38.97 7.51 45.88 o 9 5 1 158.68 121.83 60.32 o -8 6 1 190.75 260.13 92.39 o -7 6 1 62.21 31.84 47.41 o -6 6 1 0.02 -41.38 43.10 o -5 6 1 30.67 17.59 29.59 o -4 6 1 112.01 89.77 23.68 o -3 6 1 1083.10 1168.47 46.13 o -2 6 1 47.15 -27.62 27.62 o -1 6 1 786.88 802.81 41.44 o 0 6 1 368.66 420.97 34.62 o 1 6 1 3379.55 3687.02 96.63 o 2 6 1 211.77 330.69 34.09 o 3 6 1 31.71 44.39 23.45 o 4 6 1 605.76 666.84 46.59 o 5 6 1 115.08 77.57 42.59 o 6 6 1 79.91 70.03 45.23 o 7 6 1 5.32 28.14 48.85 o -7 7 1 4.68 64.49 74.57 o -6 7 1 1306.41 1351.29 145.22 o -5 7 1 685.64 717.40 59.80 o -4 7 1 762.82 758.94 52.79 o -3 7 1 105.13 86.99 36.56 o -2 7 1 1322.50 1605.83 83.31 o -1 7 1 853.68 1030.00 69.82 o 0 7 1 59.19 120.25 37.70 o 1 7 1 117.26 155.34 46.67 o 2 7 1 17.38 59.48 35.94 o 3 7 1 500.37 586.38 49.50 o 4 7 1 63.05 112.71 73.65 o 5 7 1 478.63 393.12 62.77 o 6 7 1 407.68 345.50 110.53 o -4 8 1 76.61 105.48 56.23 o -3 8 1 81.94 -51.49 67.51 o -2 8 1 36.73 -32.91 68.39 o -1 8 1 985.73 1160.32 80.58 o 0 8 1 62.43 63.36 52.42 o 1 8 1 226.44 216.98 56.05 o 2 8 1 9.66 19.62 51.62 o 3 8 1 442.81 411.16 64.96 o 4 8 1 60.30 -28.33 105.18 o -12 0 2 1390.21 1542.16 105.86 o -10 0 2 1252.40 1391.74 116.78 o -8 0 2 2410.28 2519.07 70.35 o -6 0 2 5064.36 4953.58 91.45 o -4 0 2 356.81 410.80 18.00 o 2 0 2 876.55 786.51 21.47 o 4 0 2 720.41 951.53 50.20 o 6 0 2 126.24 184.53 32.57 o 8 0 2 9.30 26.44 53.95 o 10 0 2 1662.61 1797.60 107.52 o -12 1 2 104.74 98.00 41.07 o -11 1 2 79.68 69.97 29.76 o -10 1 2 11.42 -24.03 24.09 o -9 1 2 279.84 302.26 27.86 o -8 1 2 54.28 19.78 18.12 o -7 1 2 268.07 228.81 23.02 o -6 1 2 29.60 -18.53 18.53 o -5 1 2 9391.13 9001.47 108.09 o -4 1 2 0.46 30.45 8.21 o -3 1 2 1135.12 1022.91 16.88 o -2 1 2 11063.04 9766.88 100.98 o 1 1 2 4920.42 5406.90 54.46 o 2 1 2 1617.62 1476.30 22.17 o 3 1 2 5363.89 5077.45 62.51 o 4 1 2 4822.41 4824.79 68.35 o 5 1 2 43.08 41.24 13.42 o 6 1 2 87.21 76.63 20.13 o 7 1 2 1428.70 1452.17 47.69 o 8 1 2 1500.81 1494.24 52.73 o 9 1 2 1.19 19.23 31.06 o 10 1 2 101.00 107.25 39.99 o -11 2 2 29.59 43.48 30.76 o -10 2 2 601.36 664.06 42.84 o -9 2 2 596.67 604.42 38.35 o -8 2 2 1417.00 1366.82 40.70 o -7 2 2 80.49 72.12 19.22 o -6 2 2 4786.17 4609.15 69.02 o -5 2 2 161.38 35.50 16.90 o -4 2 2 6281.81 5752.61 81.70 o -3 2 2 2337.66 2272.07 37.72 o -2 2 2 3020.34 3392.01 37.90 o -1 2 2 489.99 450.65 10.91 o 0 2 2 23162.67 23174.01 248.20 o 1 2 2 2303.51 2409.81 33.52 o 2 2 2 9469.23 10091.93 118.36 o 3 2 2 6.39 43.17 11.55 o 4 2 2 3576.88 3417.78 55.57 o 5 2 2 27.12 14.43 15.16 o 6 2 2 4607.76 4619.82 72.09 o 7 2 2 209.40 225.34 23.94 o 8 2 2 39.66 23.77 27.44 o 9 2 2 113.66 11.15 31.33 o 10 2 2 38.35 60.30 40.03 o -11 3 2 111.25 85.94 37.09 o -10 3 2 8.10 73.62 48.39 o -9 3 2 322.39 221.98 38.63 o -8 3 2 94.06 44.71 24.61 o -7 3 2 3.98 42.94 16.75 o -6 3 2 1917.57 1624.73 50.03 o -5 3 2 1605.10 1538.11 42.33 o -4 3 2 985.14 1050.57 28.27 o -3 3 2 2409.57 2341.16 33.54 o -2 3 2 1644.96 1611.16 26.14 o -1 3 2 4359.10 4240.98 60.32 o 0 3 2 1753.57 1801.97 42.30 o 1 3 2 1413.47 1390.91 33.25 o 2 3 2 3.78 12.17 11.34 o 3 3 2 4965.47 4916.52 77.48 o 4 3 2 6.50 -3.86 15.20 o 5 3 2 428.79 461.09 23.92 o 6 3 2 4.28 35.58 19.33 o 7 3 2 4372.24 4174.14 90.30 o 8 3 2 754.25 680.89 37.81 o 9 3 2 977.73 1093.33 94.11 o -10 4 2 302.68 173.01 97.74 o -9 4 2 683.42 731.48 104.68 o -8 4 2 268.31 95.95 44.52 o -7 4 2 1140.22 1058.23 70.98 o -6 4 2 898.13 807.57 29.96 o -5 4 2 693.24 601.20 41.11 o -4 4 2 1080.86 973.46 27.42 o -3 4 2 36.37 39.95 12.93 o -2 4 2 561.66 619.82 25.03 o -1 4 2 1235.25 1191.40 32.72 o 0 4 2 618.35 648.77 23.72 o 1 4 2 674.42 648.29 25.44 o 2 4 2 661.72 703.22 32.72 o 3 4 2 0.08 17.89 15.23 o 4 4 2 153.69 153.10 29.14 o 5 4 2 48.54 109.36 35.66 o 6 4 2 15.09 81.77 33.67 o 7 4 2 52.96 43.52 41.69 o 8 4 2 63.47 38.71 52.06 o 9 4 2 52.72 27.81 54.96 o -10 5 2 79.83 59.80 52.80 o -9 5 2 259.34 155.63 51.31 o -8 5 2 0.31 -37.07 70.00 o -7 5 2 568.60 453.19 49.83 o -6 5 2 276.91 155.45 34.60 o -5 5 2 1338.39 1186.85 50.00 o -4 5 2 173.24 130.28 18.59 o -3 5 2 744.40 751.56 29.69 o -2 5 2 602.47 666.59 38.94 o -1 5 2 537.66 723.78 56.30 o 0 5 2 2980.57 3033.11 69.70 o 1 5 2 2493.61 2481.11 67.86 o 2 5 2 728.72 714.00 35.06 o 3 5 2 1171.34 1006.69 59.92 o 4 5 2 759.58 786.42 55.56 o 5 5 2 68.57 27.58 36.12 o 6 5 2 821.42 681.36 64.27 o 7 5 2 12.54 -3.52 45.95 o 8 5 2 366.17 341.14 153.14 o -8 6 2 703.36 681.53 71.18 o -7 6 2 44.37 50.99 89.93 o -6 6 2 251.85 166.93 45.98 o -5 6 2 104.44 114.04 33.37 o -4 6 2 635.75 585.70 31.06 o -3 6 2 1200.12 1271.32 61.38 o -2 6 2 16.27 72.34 30.68 o -1 6 2 289.63 428.21 34.78 o 0 6 2 3535.63 3952.98 101.62 o 1 6 2 736.04 815.49 49.13 o 2 6 2 919.68 1090.75 61.91 o 3 6 2 176.12 206.96 51.90 o 4 6 2 2177.94 2352.33 125.69 o 5 6 2 12.57 0.98 43.17 o 6 6 2 1231.00 1289.53 105.65 o 7 6 2 27.10 28.08 54.01 o -7 7 2 83.59 139.20 56.34 o -6 7 2 466.18 376.42 55.44 o -5 7 2 433.01 415.23 51.77 o -4 7 2 415.13 411.64 45.35 o -3 7 2 281.28 281.96 96.59 o -2 7 2 166.54 212.41 51.30 o -1 7 2 481.45 629.13 61.21 o 0 7 2 305.91 390.84 56.30 o 1 7 2 47.65 33.35 45.60 o 2 7 2 31.34 60.40 80.69 o 3 7 2 968.24 1156.08 78.79 o 4 7 2 410.39 397.62 87.14 o 5 7 2 74.05 74.86 83.12 o -4 8 2 360.95 366.86 75.91 o -3 8 2 105.49 115.25 55.69 o -2 8 2 750.42 854.23 81.39 o -1 8 2 32.75 149.39 56.59 o 0 8 2 420.50 379.69 64.38 o 1 8 2 156.21 117.14 56.57 o 2 8 2 242.70 267.55 60.59 o 3 8 2 0.06 72.79 59.38 o -11 0 3 174.07 81.83 45.80 o -9 0 3 477.56 205.56 38.53 o -7 0 3 301.03 278.91 26.55 o -5 0 3 8216.40 8420.87 126.28 o -3 0 3 15759.02 14537.80 177.18 o -1 0 3 214.06 291.09 12.07 o 1 0 3 16539.14 16642.17 206.08 o 3 0 3 4442.56 4850.23 100.12 o 5 0 3 11194.33 12402.03 257.88 o 7 0 3 492.12 421.84 80.17 o 9 0 3 427.87 426.19 68.99 o -12 1 3 173.09 152.69 42.90 o -11 1 3 13.96 -27.12 27.12 o -10 1 3 239.97 156.71 26.00 o -9 1 3 509.78 420.79 30.72 o -8 1 3 1.78 -17.42 17.42 o -7 1 3 370.68 324.29 20.21 o -6 1 3 5132.82 5320.45 71.72 o -5 1 3 680.10 642.84 20.11 o -4 1 3 2404.89 2467.39 31.38 o -3 1 3 3746.70 3677.34 38.99 o -2 1 3 7063.66 7089.97 67.69 o -1 1 3 2266.65 2255.87 33.29 o 0 1 3 3272.57 3449.44 38.84 o 1 1 3 6238.83 6085.12 56.31 o 2 1 3 0.27 -8.93 8.93 o 3 1 3 54.34 65.66 12.91 o 4 1 3 1798.05 1691.27 36.27 o 5 1 3 783.67 865.62 39.76 o 6 1 3 1393.51 1508.10 45.33 o 7 1 3 679.40 723.97 41.86 o 8 1 3 3.89 -28.34 28.34 o 9 1 3 523.73 599.63 48.25 o 10 1 3 1057.70 1186.60 89.17 o -12 2 3 3.64 -36.89 36.89 o -11 2 3 592.03 562.72 56.68 o -10 2 3 0.17 -25.09 25.09 o -9 2 3 2337.80 2431.12 64.34 o -8 2 3 467.73 439.14 27.03 o -7 2 3 1768.32 1862.03 39.74 o -6 2 3 439.87 445.28 22.51 o -5 2 3 8434.21 7900.77 100.56 o -4 2 3 60.31 46.80 9.25 o -3 2 3 142.15 53.12 9.00 o -2 2 3 125.12 160.49 13.68 o -1 2 3 489.71 683.34 16.54 o 0 2 3 2791.05 2963.25 40.56 o 1 2 3 551.19 766.80 20.07 o 2 2 3 263.05 334.68 16.44 o 3 2 3 245.27 367.03 21.03 o 4 2 3 2.13 11.15 13.41 o 5 2 3 3575.94 3612.90 60.62 o 6 2 3 1638.01 1630.16 55.15 o 7 2 3 271.75 271.69 27.24 o 8 2 3 161.33 133.30 33.19 o 9 2 3 1439.42 1508.21 87.86 o -11 3 3 51.77 4.40 34.36 o -10 3 3 245.78 281.76 43.37 o -9 3 3 469.67 357.42 35.51 o -8 3 3 445.57 416.84 44.94 o -7 3 3 336.24 327.51 23.58 o -6 3 3 3985.71 3790.36 63.74 o -5 3 3 4.57 -2.07 11.87 o -4 3 3 218.96 163.16 14.29 o -3 3 3 3626.52 3542.61 44.10 o -2 3 3 107.29 223.50 11.38 o -1 3 3 637.06 711.89 18.13 o 0 3 3 1459.28 1429.34 32.69 o 1 3 3 578.53 587.04 18.60 o 2 3 3 9.46 -11.33 21.86 o 3 3 3 0.06 17.69 15.28 o 4 3 3 816.45 812.58 31.27 o 5 3 3 700.62 677.39 34.09 o 6 3 3 1672.24 1631.53 53.78 o 7 3 3 2.13 -3.19 23.26 o 8 3 3 0.24 -24.80 34.08 o 9 3 3 40.69 35.83 46.46 o -11 4 3 388.90 243.85 64.98 o -10 4 3 182.13 144.77 41.46 o -9 4 3 158.53 156.33 47.57 o -8 4 3 11.54 -37.04 37.04 o -7 4 3 466.21 306.21 29.72 o -6 4 3 225.69 146.40 19.45 o -5 4 3 300.30 271.56 20.15 o -4 4 3 1084.30 1034.25 26.00 o -3 4 3 3904.97 3864.29 54.09 o -2 4 3 1095.08 1077.59 26.85 o -1 4 3 45.41 48.87 11.80 o 0 4 3 3417.15 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