data_2239714 _cell_angle_alpha 90.000 _cell_angle_beta 103.501 _cell_angle_gamma 90.000 _cell_length_a 14.6846 _cell_length_b 10.3997 _cell_length_c 13.1961 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file nc2326Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' DiCN-TPA at 298 K in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.51 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 2133.05 2140.17 31.21 o 4 0 0 8519.23 8284.02 66.16 o 5 0 0 713.72 810.94 23.38 o 6 0 0 6442.92 6252.03 71.52 o 7 0 0 13763.67 13561.50 114.26 o 8 0 0 1968.81 1845.59 46.08 o 9 0 0 799.37 761.08 32.75 o 10 0 0 48.58 37.67 14.37 o 11 0 0 1025.09 983.63 42.11 o 12 0 0 1032.64 922.47 42.66 o 13 0 0 1531.38 1656.72 59.91 o 14 0 0 2199.05 2253.91 98.35 o 15 0 0 138.22 134.79 27.20 o 16 0 0 178.02 155.10 34.99 o 17 0 0 8.33 17.02 31.21 o 2 1 0 992.24 917.35 25.53 o 3 1 0 669.08 891.36 30.74 o 4 1 0 2061.49 2040.67 27.96 o 5 1 0 16194.84 15898.15 86.16 o 6 1 0 7969.91 7659.87 65.40 o 7 1 0 27.06 27.57 7.10 o 8 1 0 11142.45 11060.59 88.31 o 9 1 0 187.49 198.76 13.46 o 10 1 0 13.13 11.39 9.32 o 11 1 0 154.01 172.72 15.07 o 12 1 0 2760.10 2866.02 51.71 o 13 1 0 475.39 466.90 24.38 o 14 1 0 0.77 -2.62 15.03 o 15 1 0 10.36 46.67 16.96 o 16 1 0 128.81 125.27 34.52 o 17 1 0 26.64 63.85 24.31 o 0 2 0 29682.28 28760.19 163.61 o 1 2 0 3966.47 4304.90 70.93 o 2 2 0 910.56 1174.53 18.09 o 3 2 0 16312.25 16421.09 94.57 o 4 2 0 34196.03 32981.20 497.45 o 5 2 0 5232.75 4947.99 91.73 o 6 2 0 3879.90 3703.04 60.05 o 7 2 0 8167.52 7854.15 57.60 o 8 2 0 119.38 150.22 9.58 o 9 2 0 986.90 923.12 20.78 o 10 2 0 3.85 9.19 5.47 o 11 2 0 442.87 482.75 22.39 o 12 2 0 67.41 42.35 15.04 o 13 2 0 610.41 663.95 39.78 o 14 2 0 53.75 62.57 27.43 o 15 2 0 28.83 20.06 18.98 o 16 2 0 180.07 175.45 28.40 o 17 2 0 3.64 24.17 24.99 o 1 3 0 15750.90 15879.53 161.72 o 2 3 0 38.11 57.69 13.24 o 3 3 0 5382.08 5065.37 44.38 o 4 3 0 7644.19 7698.81 72.60 o 5 3 0 4296.97 4252.93 45.13 o 6 3 0 94.82 167.39 24.59 o 7 3 0 5.68 48.23 21.75 o 8 3 0 3434.89 3161.55 140.91 o 9 3 0 40.18 33.10 18.91 o 10 3 0 528.44 533.38 46.34 o 11 3 0 544.32 478.68 32.02 o 12 3 0 660.05 682.03 39.39 o 13 3 0 69.95 72.27 21.37 o 14 3 0 6.49 21.18 18.91 o 15 3 0 215.69 203.39 28.66 o 16 3 0 66.76 103.80 27.39 o 17 3 0 109.62 151.96 34.99 o 0 4 0 1560.80 1527.33 55.80 o 1 4 0 4977.59 5357.48 107.81 o 2 4 0 6783.12 6520.72 123.89 o 3 4 0 4226.43 4060.46 72.22 o 4 4 0 2804.23 2439.85 38.36 o 5 4 0 4448.31 4316.29 44.32 o 6 4 0 1921.94 1946.80 29.83 o 7 4 0 1562.20 1448.11 42.95 o 8 4 0 2033.37 2073.32 55.33 o 9 4 0 5100.38 4804.24 129.56 o 10 4 0 48.78 17.97 22.70 o 11 4 0 372.49 453.94 48.23 o 12 4 0 300.74 287.29 35.46 o 13 4 0 41.65 46.34 20.06 o 14 4 0 22.46 39.42 17.44 o 15 4 0 11.51 56.69 19.82 o 16 4 0 134.00 119.31 22.33 o 1 5 0 3855.36 3946.65 71.52 o 2 5 0 2333.00 2531.88 139.02 o 3 5 0 18443.82 18850.03 239.27 o 4 5 0 11146.54 10861.20 132.74 o 5 5 0 28.56 -11.35 26.48 o 6 5 0 16.74 6.84 7.19 o 7 5 0 106.43 126.30 9.48 o 8 5 0 1715.05 1651.32 53.91 o 9 5 0 1644.78 1668.68 51.79 o 10 5 0 885.88 963.63 65.73 o 11 5 0 2325.48 2193.05 66.23 o 12 5 0 106.99 138.36 23.59 o 13 5 0 7.75 9.34 16.68 o 14 5 0 105.79 90.83 18.91 o 15 5 0 66.25 119.45 29.74 o 16 5 0 22.50 54.97 49.18 o 0 6 0 1577.50 1571.78 69.98 o 1 6 0 1688.94 1716.11 52.16 o 2 6 0 9769.83 9264.82 238.79 o 3 6 0 7061.68 7078.69 160.77 o 4 6 0 2273.83 2261.28 64.87 o 5 6 0 2992.64 2922.83 76.23 o 6 6 0 97.21 71.87 22.70 o 7 6 0 82.36 72.53 11.66 o 8 6 0 1003.37 1031.83 24.80 o 9 6 0 2391.82 2465.71 58.70 o 10 6 0 758.64 716.56 35.33 o 11 6 0 517.29 560.61 54.85 o 12 6 0 761.05 635.52 64.31 o 13 6 0 233.55 215.62 46.34 o 14 6 0 54.62 31.03 22.04 o 15 6 0 46.73 71.17 31.68 o 1 7 0 1553.41 1628.80 55.81 o 2 7 0 1.98 -1.73 3.71 o 3 7 0 4416.09 4420.28 137.13 o 4 7 0 3810.96 3536.52 87.94 o 5 7 0 855.98 932.05 48.09 o 6 7 0 329.27 268.58 39.72 o 7 7 0 4.84 16.08 27.43 o 8 7 0 1926.10 1800.64 97.41 o 9 7 0 516.18 598.64 59.58 o 10 7 0 701.16 782.11 71.87 o 11 7 0 279.97 291.28 51.07 o 12 7 0 35.57 0.00 37.83 o 13 7 0 30.52 -30.26 41.61 o 14 7 0 23.63 54.85 35.94 o 0 8 0 867.80 761.30 59.58 o 1 8 0 276.13 275.58 29.79 o 2 8 0 1653.69 1680.27 63.13 o 3 8 0 778.62 757.67 86.53 o 4 8 0 1899.21 1938.79 70.18 o 5 8 0 953.44 983.26 51.49 o 6 8 0 40.87 49.18 28.37 o 7 8 0 2042.51 2021.94 104.03 o 8 8 0 10.00 11.35 27.43 o 9 8 0 745.93 728.20 70.93 o 10 8 0 48.33 100.25 41.61 o 11 8 0 105.57 157.93 46.34 o 12 8 0 54.05 122.94 40.67 o 13 8 0 37.73 11.35 37.83 o 1 9 0 3439.51 3506.05 94.93 o 2 9 0 1321.91 1342.88 60.68 o 3 9 0 34.54 -3.41 37.36 o 4 9 0 141.91 133.36 26.08 o 5 9 0 1262.38 1304.57 62.50 o 6 9 0 444.41 516.36 61.47 o 7 9 0 21.02 -35.94 40.67 o 8 9 0 482.38 458.67 57.69 o 9 9 0 1.14 7.57 29.32 o 10 9 0 54.23 39.72 34.05 o 11 9 0 0.95 106.87 47.29 o 12 9 0 228.65 200.49 52.01 o 0 10 0 2217.89 2253.64 117.27 o 1 10 0 24.10 -4.48 22.27 o 2 10 0 2.58 -4.90 22.04 o 3 10 0 43.65 38.29 22.33 o 4 10 0 290.13 332.21 29.72 o 5 10 0 4.98 23.84 26.35 o 6 10 0 371.31 444.49 57.69 o 7 10 0 437.39 496.50 61.47 o 8 10 0 79.70 66.20 34.99 o 9 10 0 17.41 15.13 32.15 o 10 10 0 0.56 80.39 44.45 o 11 10 0 34.96 113.49 45.39 o 1 11 0 1321.83 1212.76 64.86 o 2 11 0 418.95 415.55 41.61 o 3 11 0 1.17 -5.37 23.68 o 4 11 0 13.88 -19.63 32.04 o 5 11 0 491.13 591.16 41.52 o 6 11 0 503.72 544.89 63.84 o 7 11 0 20.93 12.29 31.21 o 8 11 0 265.89 195.76 51.07 o 9 11 0 28.04 46.34 38.77 o 0 12 0 564.31 636.47 74.71 o 1 12 0 23.21 -12.11 26.95 o 2 12 0 3.53 -11.53 25.98 o 3 12 0 60.99 18.35 30.26 o 4 12 0 190.34 193.50 30.23 o 5 12 0 45.34 34.28 29.59 o 6 12 0 169.04 224.67 38.45 o -17 1 1 1.02 5.67 23.64 o -16 1 1 10.40 40.40 20.82 o -15 1 1 14.89 40.04 15.40 o -14 1 1 22.27 17.02 13.78 o -13 1 1 71.28 77.33 15.51 o -12 1 1 744.38 748.33 31.01 o -11 1 1 134.41 160.13 15.99 o -10 1 1 408.05 376.48 20.38 o -9 1 1 311.90 285.52 16.70 o -8 1 1 481.09 471.23 18.92 o -7 1 1 3647.65 3782.72 46.77 o -6 1 1 933.17 955.43 16.83 o -5 1 1 1421.41 1395.67 23.48 o -4 1 1 2510.76 2645.64 26.56 o -3 1 1 23070.30 23129.82 104.07 o -2 1 1 1194.15 1321.17 29.32 o 2 1 1 4374.92 4704.83 43.45 o 3 1 1 5191.49 5338.31 61.02 o 4 1 1 764.27 782.12 12.30 o 5 1 1 398.16 383.66 15.27 o 6 1 1 1450.27 1429.63 33.81 o 7 1 1 2765.59 2783.28 44.91 o 8 1 1 732.08 679.21 21.74 o 9 1 1 1448.26 1362.72 40.13 o 10 1 1 467.59 454.27 20.63 o 11 1 1 836.27 810.20 28.07 o 12 1 1 115.04 122.73 15.23 o 13 1 1 92.44 86.99 14.67 o 14 1 1 0.61 15.04 12.42 o 15 1 1 2.37 -2.48 13.30 o 16 1 1 0.47 16.29 16.25 o 17 1 1 8.77 16.01 22.33 o -17 2 1 14.66 37.01 25.22 o -16 2 1 0.67 -11.25 18.63 o -15 2 1 38.83 44.34 30.74 o -14 2 1 0.36 -0.54 15.62 o -13 2 1 99.14 58.14 44.45 o -12 2 1 724.58 678.57 39.56 o -11 2 1 829.72 779.73 24.30 o -10 2 1 502.91 472.65 18.40 o -9 2 1 844.41 850.97 22.54 o -8 2 1 1494.07 1516.58 37.81 o -7 2 1 146.22 168.45 11.02 o -6 2 1 2941.22 2988.74 32.49 o -5 2 1 1671.84 1797.32 26.70 o -4 2 1 251.76 305.97 12.93 o -3 2 1 15814.09 16168.76 73.02 o -2 2 1 7037.27 7129.50 89.37 o -1 2 1 7176.57 7717.99 87.95 o 0 2 1 9414.71 10427.47 105.92 o 1 2 1 228.53 188.20 17.02 o 2 2 1 2555.80 2872.18 45.77 o 3 2 1 25726.04 25599.61 191.98 o 4 2 1 689.52 572.04 22.39 o 5 2 1 4597.63 4402.07 38.00 o 6 2 1 2156.30 2132.73 25.62 o 7 2 1 984.21 1029.42 46.34 o 8 2 1 269.39 312.88 23.01 o 9 2 1 108.68 84.26 21.16 o 10 2 1 171.55 144.46 16.04 o 11 2 1 324.49 317.95 30.27 o 12 2 1 656.61 638.48 57.69 o 13 2 1 534.62 456.62 35.37 o 14 2 1 156.90 147.66 32.15 o 15 2 1 16.54 36.55 20.87 o 16 2 1 22.81 39.56 21.73 o 17 2 1 41.66 56.67 27.03 o -17 3 1 27.97 47.91 20.59 o -16 3 1 70.28 67.58 18.74 o -15 3 1 33.65 24.39 18.65 o -14 3 1 214.31 247.92 29.71 o -13 3 1 52.81 77.85 21.75 o -12 3 1 25.14 38.09 16.81 o -11 3 1 51.49 64.04 29.32 o -10 3 1 136.39 138.81 17.72 o -9 3 1 765.95 765.08 48.23 o -8 3 1 673.42 633.91 31.05 o -7 3 1 52.15 68.41 14.27 o -6 3 1 12859.64 12647.07 114.26 o -5 3 1 8068.96 8661.57 100.14 o -4 3 1 90.75 75.54 6.64 o -3 3 1 5.72 19.86 7.57 o -2 3 1 2082.71 2108.26 34.29 o -1 3 1 13429.54 13748.83 142.80 o 0 3 1 14216.23 14651.18 195.76 o 1 3 1 7798.49 8332.71 123.89 o 2 3 1 7651.86 7859.08 114.90 o 3 3 1 3898.39 4000.93 65.52 o 4 3 1 3023.75 3369.59 86.06 o 5 3 1 2728.76 3014.94 83.22 o 6 3 1 2627.11 2387.93 78.49 o 7 3 1 105.94 59.80 8.51 o 8 3 1 4501.49 4596.00 103.08 o 9 3 1 3158.38 3241.92 104.03 o 10 3 1 811.95 814.26 56.74 o 11 3 1 116.87 148.48 31.21 o 12 3 1 41.06 38.92 50.12 o 13 3 1 110.28 152.48 54.38 o 14 3 1 35.64 8.63 23.17 o 15 3 1 33.76 14.28 27.90 o 16 3 1 179.09 202.50 31.09 o -16 4 1 3.26 14.70 16.67 o -15 4 1 87.90 96.97 20.55 o -14 4 1 47.75 62.01 17.77 o -13 4 1 136.30 131.88 19.38 o -12 4 1 804.09 724.06 32.86 o -11 4 1 116.74 119.39 16.26 o -10 4 1 159.21 187.60 21.73 o -9 4 1 1268.55 1212.39 45.05 o -8 4 1 580.05 549.60 29.62 o -7 4 1 738.85 758.94 21.62 o -6 4 1 1199.88 1299.95 27.04 o -5 4 1 1528.15 1700.14 30.33 o -4 4 1 1430.64 1399.66 61.47 o -3 4 1 2810.13 2783.99 44.11 o -2 4 1 4557.05 4655.76 103.08 o -1 4 1 350.65 362.13 30.74 o 0 4 1 880.52 898.94 30.38 o 1 4 1 622.84 550.41 35.94 o 2 4 1 1791.78 2133.54 73.77 o 3 4 1 2437.42 2529.44 58.51 o 4 4 1 202.90 124.74 20.33 o 5 4 1 2526.91 2380.37 83.22 o 6 4 1 16.42 8.67 3.31 o 7 4 1 671.50 687.54 51.07 o 8 4 1 322.17 349.92 38.77 o 9 4 1 0.37 -3.65 16.08 o 10 4 1 158.71 146.59 31.21 o 11 4 1 285.13 310.20 41.61 o 12 4 1 129.30 158.88 35.94 o 13 4 1 42.19 22.74 19.76 o 14 4 1 18.05 -11.92 20.32 o 15 4 1 0.47 8.74 19.36 o 16 4 1 1.05 -15.17 22.39 o -16 5 1 14.74 28.89 41.14 o -15 5 1 13.46 21.13 34.05 o -14 5 1 15.41 14.92 17.34 o -13 5 1 69.66 62.22 15.99 o -12 5 1 13.23 22.34 16.58 o -11 5 1 2.36 -18.63 15.32 o -10 5 1 14.69 52.78 15.68 o -9 5 1 129.45 129.64 17.88 o -8 5 1 36.58 49.19 7.91 o -7 5 1 933.88 977.73 25.54 o -6 5 1 0.66 -6.82 34.52 o -5 5 1 8.50 12.29 17.02 o -4 5 1 309.72 348.57 29.32 o -3 5 1 1097.74 1113.56 28.71 o -2 5 1 21.70 17.02 14.19 o -1 5 1 322.34 363.07 28.37 o 0 5 1 3133.78 3320.76 66.20 o 1 5 1 428.13 401.93 34.99 o 2 5 1 585.03 772.65 51.07 o 3 5 1 2546.05 2745.07 66.87 o 4 5 1 272.23 336.38 26.65 o 5 5 1 1.16 -9.82 17.50 o 6 5 1 310.03 327.73 13.09 o 7 5 1 409.63 434.84 20.78 o 8 5 1 17.57 36.90 13.87 o 9 5 1 16.70 55.89 15.89 o 10 5 1 491.02 463.76 32.02 o 11 5 1 36.19 40.25 27.43 o 12 5 1 102.51 118.57 23.17 o 13 5 1 28.58 41.34 19.52 o 14 5 1 0.23 -8.98 21.40 o 15 5 1 14.98 -15.13 24.07 o -15 6 1 43.15 48.02 22.71 o -14 6 1 10.15 7.33 21.27 o -13 6 1 118.73 115.38 38.77 o -12 6 1 15.89 22.96 16.60 o -11 6 1 344.32 381.35 29.21 o -10 6 1 13.92 23.53 29.32 o -9 6 1 92.27 70.85 29.32 o -8 6 1 0.05 3.42 12.29 o -7 6 1 239.17 237.29 18.61 o -6 6 1 79.36 72.24 12.59 o -5 6 1 453.31 455.04 35.46 o -4 6 1 1578.85 1498.96 75.66 o -3 6 1 1333.29 1419.15 33.48 o -2 6 1 461.81 550.69 31.76 o -1 6 1 27.55 2.84 16.08 o 0 6 1 72.08 54.32 14.27 o 1 6 1 1023.16 1247.96 45.41 o 2 6 1 471.44 444.49 44.45 o 3 6 1 350.22 325.22 42.56 o 4 6 1 149.45 141.14 21.40 o 5 6 1 43.80 -1.89 28.37 o 6 6 1 1005.75 1049.75 69.04 o 7 6 1 108.30 107.74 7.88 o 8 6 1 65.79 53.49 5.74 o 9 6 1 96.54 143.80 28.84 o 10 6 1 18.57 10.20 17.97 o 11 6 1 273.50 112.54 34.99 o 12 6 1 20.35 -33.10 34.05 o 13 6 1 9.08 16.08 34.05 o 14 6 1 4.51 73.77 36.88 o 15 6 1 6.44 14.58 21.37 o -14 7 1 142.45 71.87 38.77 o -13 7 1 5.02 -35.94 32.15 o -12 7 1 56.27 103.08 35.94 o -11 7 1 66.03 156.04 40.67 o -10 7 1 100.12 191.03 42.56 o -9 7 1 73.58 82.28 27.43 o -8 7 1 348.13 283.71 42.56 o -7 7 1 107.07 84.17 25.53 o -6 7 1 973.97 944.77 67.15 o -5 7 1 329.27 322.87 30.29 o -4 7 1 171.62 139.97 31.21 o -3 7 1 235.38 242.81 14.80 o -2 7 1 190.05 195.07 23.73 o -1 7 1 1132.68 1123.09 46.75 o 0 7 1 4528.45 4805.23 94.93 o 1 7 1 2695.83 2668.44 71.16 o 2 7 1 453.02 461.99 32.98 o 3 7 1 398.61 389.64 43.50 o 4 7 1 434.63 434.58 32.43 o 5 7 1 98.21 62.63 21.95 o 6 7 1 54.85 -7.57 30.26 o 7 7 1 384.13 338.57 45.39 o 8 7 1 1212.45 1240.78 82.28 o 9 7 1 58.52 73.77 35.94 o 10 7 1 38.30 89.84 40.67 o 11 7 1 483.37 462.46 60.53 o 12 7 1 69.70 48.23 30.26 o 13 7 1 1.22 -65.25 43.50 o 14 7 1 185.63 197.65 46.34 o -13 8 1 13.89 -27.43 43.50 o -12 8 1 11.48 65.25 38.77 o -11 8 1 254.18 319.65 52.01 o -10 8 1 367.45 385.85 54.85 o -9 8 1 173.73 96.46 38.77 o -8 8 1 4.22 -42.56 29.32 o -7 8 1 42.67 -14.19 31.21 o -6 8 1 19.83 2.84 26.48 o -5 8 1 424.36 449.30 37.16 o -4 8 1 3116.95 3111.41 123.89 o -3 8 1 4480.19 4611.43 102.29 o -2 8 1 303.56 298.92 29.62 o -1 8 1 270.47 216.23 24.63 o 0 8 1 309.85 312.01 28.37 o 1 8 1 133.76 119.26 14.29 o 2 8 1 258.64 282.87 30.38 o 3 8 1 476.90 465.29 52.01 o 4 8 1 576.33 536.07 40.12 o 5 8 1 1031.74 989.50 53.80 o 6 8 1 343.70 387.74 50.12 o 7 8 1 94.48 133.35 34.99 o 8 8 1 0.84 -20.81 33.10 o 9 8 1 331.39 424.63 59.58 o 10 8 1 207.75 225.08 50.12 o 11 8 1 228.51 260.07 50.12 o 12 8 1 48.35 -58.63 47.29 o 13 8 1 69.56 138.07 40.67 o -12 9 1 201.77 271.42 53.91 o -11 9 1 57.45 49.18 31.21 o -10 9 1 30.84 48.23 35.94 o -9 9 1 60.74 54.85 31.21 o -8 9 1 194.80 152.26 38.77 o -7 9 1 160.13 52.96 33.10 o -6 9 1 330.90 327.22 49.18 o -5 9 1 366.46 340.64 35.77 o -4 9 1 27.44 50.80 57.22 o -3 9 1 195.20 246.89 39.25 o -2 9 1 2.66 5.51 19.65 o -1 9 1 365.33 344.82 33.36 o 0 9 1 455.97 369.53 33.06 o 1 9 1 1733.00 1768.39 68.12 o 2 9 1 415.45 392.89 36.33 o 3 9 1 1.27 -13.92 20.00 o 4 9 1 15.89 1.70 19.72 o 5 9 1 155.33 157.87 30.00 o 6 9 1 696.95 534.33 59.58 o 7 9 1 1006.00 955.17 78.49 o 8 9 1 96.19 166.45 42.56 o 9 9 1 70.52 102.14 40.67 o 10 9 1 11.65 34.99 41.61 o 11 9 1 26.05 10.40 32.15 o 12 9 1 42.59 148.48 50.12 o -11 10 1 83.83 63.36 38.77 o -10 10 1 5.42 30.26 30.26 o -9 10 1 6.85 -5.67 29.32 o -8 10 1 92.44 107.81 36.88 o -7 10 1 2.20 -45.39 34.05 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