data_2240507 _cell_angle_alpha 90.000 _cell_angle_beta 100.482 _cell_angle_gamma 90.000 _cell_length_a 6.7987 _cell_length_b 17.8910 _cell_length_c 15.7161 _exptl_crystal_F_000 916.00 _reflns_d_resolution_high 0.7271 _[local]_cod_data_source_file hb7374Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' CULPNFE IPDS2 -100DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.20 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 0 -24 0 47.57 64.54 33.13 o 1 -24 0 687.09 635.10 21.00 o 1 -23 0 223.35 232.30 44.88 o 2 -23 0 819.44 801.48 41.27 o 3 -23 0 593.20 470.11 85.84 o 0 -22 0 995.12 987.76 26.26 o 1 -22 0 13.89 12.98 21.39 o 2 -22 0 393.66 369.75 19.24 o 3 -22 0 43.76 29.29 19.21 o 4 -22 0 248.80 125.91 116.23 o 1 -21 0 60.50 92.86 20.76 o 2 -21 0 182.61 182.77 17.45 o 3 -21 0 93.03 71.53 45.46 o 4 -21 0 64.71 56.33 19.74 o 0 -20 0 361.42 344.49 29.28 o 1 -20 0 161.51 164.54 17.22 o 2 -20 0 94.65 107.50 22.90 o 3 -20 0 111.65 115.18 24.89 o 4 -20 0 165.56 197.94 22.62 o 5 -20 0 21.64 27.53 20.15 o 1 -19 0 250.15 259.48 19.61 o 2 -19 0 154.34 156.58 14.46 o 3 -19 0 186.15 199.78 16.70 o 4 -19 0 6.54 28.36 17.42 o 5 -19 0 70.13 65.37 18.50 o 0 -18 0 1223.26 1353.79 25.22 o 1 -18 0 763.41 816.00 21.02 o 2 -18 0 30.72 33.63 18.78 o 3 -18 0 34.63 46.58 19.75 o 4 -18 0 1017.98 956.43 23.10 o 5 -18 0 287.39 309.18 23.16 o 6 -18 0 85.41 89.93 34.17 o 1 -17 0 129.60 158.88 13.95 o 2 -17 0 2435.02 2391.73 25.89 o 3 -17 0 1045.10 969.28 32.72 o 4 -17 0 455.35 480.33 17.67 o 5 -17 0 104.03 110.18 15.46 o 6 -17 0 388.92 445.76 33.74 o 0 -16 0 5864.08 6155.89 44.12 o 1 -16 0 90.65 106.94 15.09 o 2 -16 0 955.13 931.38 17.75 o 3 -16 0 159.27 178.97 26.21 o 4 -16 0 1786.83 1770.29 72.11 o 5 -16 0 519.26 522.58 18.27 o 6 -16 0 1173.79 1169.63 93.02 o 1 -15 0 832.44 913.81 20.20 o 2 -15 0 1402.85 1416.37 19.33 o 3 -15 0 3387.53 3355.70 96.20 o 4 -15 0 628.95 689.06 22.58 o 5 -15 0 484.88 536.39 16.86 o 6 -15 0 287.18 336.74 18.48 o 7 -15 0 520.79 440.32 126.83 o 0 -14 0 1264.73 1249.20 23.66 o 1 -14 0 3451.45 3474.92 41.79 o 2 -14 0 8.90 -0.81 18.21 o 3 -14 0 51.67 55.76 13.11 o 4 -14 0 270.08 262.01 14.23 o 5 -14 0 1484.51 1530.33 63.13 o 6 -14 0 16.83 22.81 14.76 o 7 -14 0 433.76 470.22 20.69 o 1 -13 0 225.05 207.47 15.68 o 2 -13 0 144.81 155.25 18.86 o 3 -13 0 763.92 800.34 23.60 o 4 -13 0 42.48 27.97 15.54 o 5 -13 0 89.32 89.57 11.87 o 6 -13 0 601.04 638.30 18.65 o 7 -13 0 662.04 711.73 24.16 o 0 -12 0 286.42 321.78 25.61 o 1 -12 0 53.06 84.37 14.37 o 2 -12 0 59.59 58.21 14.49 o 3 -12 0 6.90 28.83 15.11 o 4 -12 0 61.77 62.66 12.17 o 5 -12 0 10.64 16.62 12.60 o 6 -12 0 109.02 154.01 16.42 o 7 -12 0 230.84 248.63 19.21 o 1 -11 0 90.73 113.09 14.99 o 2 -11 0 2542.11 2456.71 30.83 o 3 -11 0 279.54 245.38 13.57 o 4 -11 0 541.65 544.31 18.36 o 5 -11 0 191.28 199.18 14.06 o 6 -11 0 27.97 38.45 19.48 o 7 -11 0 15.83 29.79 35.02 o 8 -11 0 80.69 76.73 20.31 o 0 -10 0 4065.12 3814.60 41.87 o 1 -10 0 2882.74 2940.16 29.24 o 2 -10 0 720.27 664.54 15.98 o 3 -10 0 1898.46 1911.71 46.20 o 4 -10 0 1380.08 1373.20 38.09 o 5 -10 0 1168.53 1230.01 17.28 o 6 -10 0 2110.64 2157.16 22.48 o 7 -10 0 34.22 66.13 21.33 o 8 -10 0 162.17 165.43 19.71 o 1 -9 0 4136.14 4112.80 30.79 o 2 -9 0 4878.90 4691.42 69.67 o 3 -9 0 12884.56 12675.88 350.42 o 4 -9 0 2225.30 2302.55 65.76 o 5 -9 0 33.47 26.41 13.29 o 6 -9 0 167.66 176.92 16.32 o 7 -9 0 1455.75 1466.34 33.46 o 8 -9 0 27.01 52.97 21.43 o 0 -8 0 733.75 748.42 26.43 o 1 -8 0 20305.71 19795.37 62.34 o 2 -8 0 67.00 70.88 14.00 o 3 -8 0 793.38 827.68 24.99 o 4 -8 0 76.69 76.47 11.09 o 5 -8 0 8777.28 9205.19 38.63 o 6 -8 0 178.99 215.24 16.01 o 7 -8 0 547.38 581.29 28.48 o 8 -8 0 31.47 32.61 23.36 o 1 -7 0 6899.88 7126.91 33.18 o 2 -7 0 10168.84 9835.43 184.79 o 3 -7 0 10383.12 10237.58 214.09 o 4 -7 0 4466.25 4716.19 29.92 o 5 -7 0 24.18 47.19 33.74 o 6 -7 0 54.09 66.80 15.15 o 7 -7 0 348.34 356.10 15.63 o 8 -7 0 394.98 417.70 24.46 o 0 -6 0 10487.71 10743.83 72.19 o 1 -6 0 2479.98 2694.59 21.02 o 2 -6 0 126.04 121.20 16.41 o 3 -6 0 1751.20 1821.74 17.73 o 4 -6 0 1254.31 1292.76 29.15 o 5 -6 0 764.11 759.20 27.84 o 6 -6 0 2723.01 2822.47 83.03 o 7 -6 0 397.16 436.13 23.81 o 8 -6 0 51.70 74.24 17.57 o 1 -5 0 721.02 926.32 16.00 o 2 -5 0 6592.19 6142.12 147.80 o 3 -5 0 975.46 1015.31 30.94 o 4 -5 0 295.96 278.01 16.06 o 5 -5 0 7148.72 7334.36 52.15 o 6 -5 0 490.95 517.71 16.88 o 7 -5 0 533.20 580.64 18.09 o 8 -5 0 436.13 455.52 18.70 o 0 -4 0 8211.35 9336.23 82.01 o 1 -4 0 3226.33 3533.48 40.15 o 2 -4 0 2129.47 2117.21 36.52 o 3 -4 0 1107.68 1164.35 22.19 o 4 -4 0 74.55 52.93 18.45 o 5 -4 0 326.86 324.90 22.64 o 6 -4 0 14.35 97.11 28.59 o 7 -4 0 486.25 569.81 30.65 o 8 -4 0 929.52 873.42 37.16 o 9 -4 0 310.18 296.37 18.40 o 1 -3 0 1245.73 1248.35 26.10 o 2 -3 0 874.14 1024.78 23.09 o 3 -3 0 6451.07 6496.10 37.71 o 4 -3 0 4948.76 5251.29 31.52 o 5 -3 0 312.78 308.85 15.83 o 6 -3 0 208.69 233.14 15.91 o 7 -3 0 858.73 857.71 21.49 o 8 -3 0 9.66 13.69 17.86 o 9 -3 0 43.49 35.77 15.51 o 0 -2 0 11456.98 11929.45 119.17 o 1 -2 0 12344.87 12791.45 229.07 o 2 -2 0 4303.63 4727.08 37.30 o 3 -2 0 4087.47 4629.19 32.52 o 4 -2 0 3896.79 3786.25 29.89 o 5 -2 0 2802.43 2795.61 24.13 o 6 -2 0 125.32 119.50 15.22 o 7 -2 0 1218.34 1229.97 19.46 o 8 -2 0 739.72 689.97 17.20 o 9 -2 0 36.20 15.52 20.27 o 1 -1 0 6293.65 6869.03 309.65 o 2 -1 0 28393.18 29393.10 125.40 o 3 -1 0 10073.96 9924.72 82.99 o 4 -1 0 6792.67 6712.74 68.06 o 5 -1 0 1670.64 1646.50 20.78 o 6 -1 0 395.76 373.82 19.47 o 7 -1 0 16.00 36.35 11.51 o 8 -1 0 1015.40 987.01 26.68 o 9 -1 0 263.61 272.04 18.38 o 1 0 0 26.01 42.37 27.16 o 2 0 0 14621.35 14782.81 577.90 o 3 0 0 6.69 45.17 15.98 o 4 0 0 9888.18 9257.72 122.74 o 5 0 0 31.82 51.66 18.18 o 6 0 0 3882.20 3825.54 51.69 o 7 0 0 7.59 39.01 15.87 o 8 0 0 273.07 270.27 15.70 o 9 0 0 1.98 -6.81 17.45 o 1 1 0 6298.62 6843.26 70.72 o 2 1 0 28302.31 27388.88 619.91 o 3 1 0 10150.17 9527.15 194.61 o 4 1 0 6782.73 6449.87 87.95 o 5 1 0 1671.83 1587.48 22.49 o 6 1 0 346.84 328.32 14.56 o 7 1 0 22.02 32.65 12.37 o 8 1 0 935.29 879.13 15.86 o 9 1 0 277.44 266.53 17.80 o 0 2 0 11448.46 11822.63 401.81 o 1 2 0 12348.06 12986.85 113.25 o 2 2 0 4332.49 4503.51 117.80 o 3 2 0 4041.38 4325.36 77.13 o 4 2 0 3730.86 3484.74 21.29 o 5 2 0 2711.84 2524.43 18.77 o 6 2 0 100.48 111.44 14.18 o 7 2 0 1208.08 1185.22 18.86 o 8 2 0 730.70 669.82 15.64 o 9 2 0 26.79 40.69 19.97 o 1 3 0 1286.81 1286.88 24.70 o 2 3 0 885.11 990.28 26.27 o 3 3 0 6381.99 6014.70 143.59 o 4 3 0 4931.48 4941.36 63.97 o 5 3 0 327.57 310.98 14.99 o 6 3 0 202.32 201.06 12.63 o 7 3 0 834.37 790.48 16.00 o 8 3 0 8.00 -1.17 15.56 o 9 3 0 36.16 13.92 20.28 o 0 4 0 8093.00 9045.94 281.75 o 1 4 0 3148.15 3434.69 27.79 o 2 4 0 2095.24 2028.34 23.10 o 3 4 0 1192.09 1176.62 33.13 o 4 4 0 111.90 113.04 12.45 o 5 4 0 266.77 243.18 10.90 o 6 4 0 13.41 86.19 11.21 o 7 4 0 490.17 496.41 12.25 o 8 4 0 898.94 814.62 16.09 o 9 4 0 313.00 291.98 21.06 o 1 5 0 678.60 877.88 18.32 o 2 5 0 6810.27 6271.06 41.33 o 3 5 0 926.47 960.96 20.44 o 4 5 0 304.42 258.51 18.31 o 5 5 0 7195.08 6835.18 54.40 o 6 5 0 484.88 487.34 14.60 o 7 5 0 546.61 567.56 13.30 o 8 5 0 457.19 440.28 16.63 o 0 6 0 10634.46 10551.31 79.59 o 1 6 0 2370.79 2561.48 43.92 o 2 6 0 109.96 99.73 14.50 o 3 6 0 1837.18 1805.27 24.66 o 4 6 0 1233.48 1183.25 41.30 o 5 6 0 808.55 743.18 18.08 o 6 6 0 2675.48 2562.09 45.38 o 7 6 0 389.01 386.01 14.46 o 8 6 0 53.36 47.93 14.21 o 1 7 0 6902.66 6813.55 32.00 o 2 7 0 10006.59 9391.91 181.24 o 3 7 0 10390.08 10149.22 130.76 o 4 7 0 4442.70 4407.52 96.46 o 5 7 0 24.19 43.08 18.14 o 6 7 0 44.67 52.68 14.25 o 7 7 0 365.56 351.56 13.95 o 8 7 0 370.68 361.96 18.03 o 0 8 0 691.38 674.84 21.39 o 1 8 0 20292.64 19229.91 99.57 o 2 8 0 55.26 73.42 13.25 o 3 8 0 734.22 770.33 14.06 o 4 8 0 59.26 48.13 15.41 o 5 8 0 8792.28 8422.58 172.97 o 6 8 0 167.70 170.79 15.41 o 7 8 0 542.90 496.11 13.35 o 8 8 0 28.56 11.11 16.59 o 1 9 0 4096.24 3930.23 22.84 o 2 9 0 4934.05 4639.37 93.95 o 3 9 0 12500.92 11856.43 81.49 o 4 9 0 2286.42 2253.05 79.05 o 5 9 0 44.61 44.91 16.34 o 6 9 0 169.52 164.04 23.02 o 7 9 0 1404.54 1277.76 16.88 o 8 9 0 31.80 42.77 15.17 o 0 10 0 4089.13 3771.52 28.32 o 1 10 0 2826.84 2742.07 48.87 o 2 10 0 766.34 691.28 16.48 o 3 10 0 1883.71 1856.60 16.40 o 4 10 0 1339.93 1301.51 19.90 o 5 10 0 1148.00 1099.00 39.25 o 6 10 0 2063.71 1919.99 31.68 o 7 10 0 38.07 33.07 15.45 o 8 10 0 157.87 145.40 16.60 o 1 11 0 78.40 61.32 12.79 o 2 11 0 2514.49 2368.61 18.61 o 3 11 0 306.52 267.84 13.54 o 4 11 0 592.66 584.43 23.10 o 5 11 0 179.32 174.79 20.18 o 6 11 0 21.12 27.31 13.16 o 7 11 0 11.05 40.52 14.20 o 8 11 0 71.93 78.09 14.76 o 0 12 0 281.04 244.34 18.27 o 1 12 0 62.10 114.82 12.84 o 2 12 0 60.55 34.76 11.48 o 3 12 0 14.51 45.63 11.41 o 4 12 0 60.58 68.40 19.87 o 5 12 0 10.39 -12.72 14.42 o 6 12 0 103.10 105.62 12.96 o 7 12 0 221.65 201.36 15.27 o 1 13 0 233.36 228.20 12.37 o 2 13 0 106.47 115.53 14.56 o 3 13 0 919.72 928.72 39.04 o 4 13 0 66.75 81.81 19.70 o 5 13 0 82.29 92.02 24.25 o 6 13 0 631.14 606.53 31.38 o 7 13 0 709.15 686.17 19.38 o 0 14 0 1308.80 1253.13 18.95 o 1 14 0 3510.89 3490.36 44.14 o 2 14 0 8.15 0.50 10.69 o 3 14 0 46.33 50.71 16.31 o 4 14 0 313.83 329.37 16.90 o 5 14 0 1507.23 1489.93 76.63 o 6 14 0 13.96 1.32 13.89 o 7 14 0 431.60 386.69 19.33 o 1 15 0 832.04 820.35 17.87 o 2 15 0 1351.65 1376.67 14.59 o 3 15 0 3441.00 3405.73 40.35 o 4 15 0 586.68 603.53 34.35 o 5 15 0 490.25 568.17 79.76 o 6 15 0 258.00 255.25 18.27 o 7 15 0 503.03 460.17 20.09 o 0 16 0 5597.85 5660.81 50.39 o 1 16 0 48.85 47.73 13.23 o 2 16 0 977.51 958.14 13.24 o 3 16 0 144.51 123.74 14.84 o 4 16 0 1755.72 1774.06 55.74 o 5 16 0 511.47 503.40 19.32 o 6 16 0 1182.62 1090.84 36.33 o 1 17 0 140.38 156.17 13.70 o 2 17 0 2184.82 2195.28 17.31 o 3 17 0 1071.32 998.82 20.37 o 4 17 0 425.08 447.67 15.21 o 5 17 0 108.47 125.20 20.23 o 6 17 0 393.46 361.06 19.59 o 0 18 0 1215.97 1301.41 23.31 o 1 18 0 758.73 726.71 12.87 o 2 18 0 25.23 21.78 12.66 o 3 18 0 37.25 65.95 17.66 o 4 18 0 1018.18 1006.07 41.29 o 5 18 0 261.12 248.28 20.58 o 6 18 0 78.21 97.18 20.85 o 1 19 0 281.23 299.97 13.03 o 2 19 0 100.99 91.98 13.11 o 3 19 0 166.40 167.81 18.26 o 4 19 0 10.13 22.89 16.71 o 5 19 0 87.21 100.24 24.65 o 0 20 0 279.48 285.46 20.73 o 1 20 0 139.30 129.68 12.50 o 2 20 0 93.76 99.28 14.60 o 3 20 0 87.76 129.09 30.35 o 4 20 0 186.27 180.40 18.59 o 5 20 0 14.31 15.10 21.12 o 1 21 0 77.69 86.11 15.44 o 2 21 0 224.07 222.26 18.09 o 3 21 0 91.79 63.13 20.67 o 4 21 0 71.98 98.18 24.69 o 0 22 0 1000.87 1024.08 45.09 o 1 22 0 8.37 7.12 13.93 o 2 22 0 409.11 349.87 18.08 o 3 22 0 37.98 70.93 36.18 o 4 22 0 238.53 220.13 21.13 o 1 23 0 218.09 186.39 17.13 o 2 23 0 813.26 740.28 19.06 o 3 23 0 618.33 551.62 19.69 o 0 24 0 27.26 40.06 34.30 o 1 24 0 726.88 619.82 24.37 o 2 24 0 9.95 2.98 35.04 o -1 -24 1 21.25 53.54 23.69 o 0 -24 1 61.89 56.23 19.51 o 1 -24 1 51.85 49.71 16.91 o -3 -23 1 33.95 14.79 23.34 o -2 -23 1 343.26 370.45 36.79 o -1 -23 1 218.70 204.07 19.21 o 0 -23 1 89.16 76.24 16.28 o 1 -23 1 310.20 324.14 19.42 o 2 -23 1 41.21 46.96 18.80 o 3 -23 1 92.26 102.87 24.05 o -4 -22 1 118.76 57.22 66.36 o -3 -22 1 653.31 576.61 24.96 o -2 -22 1 107.14 106.09 26.30 o -1 -22 1 88.05 121.21 31.30 o 0 -22 1 413.76 446.42 22.34 o 1 -22 1 11.99 35.14 18.03 o 2 -22 1 110.91 98.93 22.38 o 3 -22 1 223.54 212.41 23.44 o -4 -21 1 315.27 292.14 23.82 o -3 -21 1 111.38 143.12 25.39 o -2 -21 1 196.30 167.27 23.79 o -1 -21 1 694.14 704.30 18.53 o 0 -21 1 290.00 293.56 20.83 o 1 -21 1 129.65 135.03 15.16 o 2 -21 1 1049.05 1040.49 95.32 o 3 -21 1 400.27 393.73 28.48 o 4 -21 1 381.46 387.32 20.25 o -5 -20 1 451.80 393.16 21.57 o -4 -20 1 142.44 134.58 18.82 o -3 -20 1 376.44 342.18 17.56 o -2 -20 1 101.50 122.20 16.90 o -1 -20 1 1127.49 1196.23 47.88 o 0 -20 1 545.09 555.26 21.67 o 1 -20 1 766.18 846.65 18.96 o 2 -20 1 400.30 384.29 26.62 o 3 -20 1 118.84 126.80 18.79 o 4 -20 1 282.42 321.83 34.04 o 5 -20 1 696.12 519.30 343.15 o -5 -19 1 40.96 14.67 19.39 o -4 -19 1 101.11 101.21 21.65 o -3 -19 1 2448.90 2489.59 41.29 o -2 -19 1 89.90 132.40 16.14 o -1 -19 1 657.81 720.26 27.38 o 0 -19 1 197.25 180.75 16.39 o 1 -19 1 816.82 769.14 21.03 o 2 -19 1 9.23 40.54 20.33 o 3 -19 1 1231.13 1193.41 28.31 o 4 -19 1 92.15 126.54 24.22 o 5 -19 1 104.06 92.47 23.66 o -6 -18 1 341.20 375.29 34.73 o -5 -18 1 178.29 173.68 22.64 o -4 -18 1 1.97 2.26 16.71 o -3 -18 1 654.08 679.61 20.85 o -2 -18 1 762.11 771.21 26.23 o -1 -18 1 494.41 509.77 17.43 o 0 -18 1 692.36 716.82 19.42 o 1 -18 1 1350.20 1424.93 31.88 o 2 -18 1 184.70 211.72 19.22 o 3 -18 1 78.10 111.40 16.04 o 4 -18 1 344.43 346.23 16.61 o 5 -18 1 235.26 214.08 23.11 o 6 -18 1 176.09 186.00 19.94 o -6 -17 1 169.76 175.75 33.39 o -5 -17 1 1894.14 1855.16 45.81 o -4 -17 1 318.61 279.56 21.63 o -3 -17 1 77.08 84.22 19.05 o -2 -17 1 123.34 139.19 15.70 o -1 -17 1 2081.61 2086.49 23.17 o 0 -17 1 25.81 33.67 16.91 o 1 -17 1 137.23 152.04 24.76 o 2 -17 1 962.37 968.46 48.58 o 3 -17 1 432.93 438.67 24.85 o 4 -17 1 300.49 308.44 17.25 o 5 -17 1 93.76 93.90 15.68 o 6 -17 1 7.80 44.41 25.26 o -7 -16 1 805.85 924.91 39.06 o -6 -16 1 60.61 103.82 31.84 o -5 -16 1 406.04 445.72 20.29 o -4 -16 1 81.05 94.08 20.11 o -3 -16 1 2769.80 2803.03 74.70 o -2 -16 1 264.12 258.72 42.11 o -1 -16 1 51.32 49.19 13.19 o 0 -16 1 602.38 616.23 16.84 o 1 -16 1 1721.73 1652.77 43.99 o 2 -16 1 48.60 30.55 14.97 o 3 -16 1 811.66 807.64 49.87 o 4 -16 1 38.84 37.29 13.54 o 5 -16 1 117.57 117.24 17.80 o 6 -16 1 37.86 36.72 26.58 o -7 -15 1 276.30 344.30 24.78 o -6 -15 1 794.21 883.17 23.59 o -5 -15 1 880.49 930.39 33.30 o -4 -15 1 706.29 726.99 18.53 o -3 -15 1 81.39 84.13 23.21 o -2 -15 1 138.81 124.32 19.19 o -1 -15 1 3536.42 3351.54 23.54 o 0 -15 1 193.01 179.71 13.03 o 1 -15 1 266.49 253.23 29.57 o 2 -15 1 1337.38 1405.83 21.34 o 3 -15 1 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