data_2019834 _cell_angle_alpha 90.000 _cell_angle_beta 101.546 _cell_angle_gamma 90.000 _cell_length_a 7.2944 _cell_length_b 7.1464 _cell_length_c 9.2736 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file im2459Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' SN_31_Z in P2(1) WHITE NEEDLE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 130.98 _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 -8 0 193.57 193.09 11.24 o 1 -8 0 178.07 171.66 11.51 o 2 -8 0 158.82 171.00 12.83 o 3 -8 0 29.55 31.61 7.01 o 1 -7 0 105.76 107.20 6.94 o 2 -7 0 94.74 83.19 9.26 o 3 -7 0 68.44 73.40 10.05 o 0 -6 0 788.51 818.28 27.51 o 1 -6 0 365.22 358.36 12.02 o 2 -6 0 902.07 945.86 38.62 o 3 -6 0 261.40 239.37 16.40 o 4 -6 0 39.34 33.06 7.80 o 5 -6 0 28.14 20.50 7.27 o 6 -6 0 42.31 39.68 10.32 o 1 -5 0 80.72 76.76 2.36 o 2 -5 0 378.99 393.34 9.07 o 3 -5 0 784.14 804.37 24.00 o 4 -5 0 432.88 435.74 15.21 o 5 -5 0 863.12 834.10 26.12 o 6 -5 0 563.68 585.29 21.43 o 7 -5 0 245.43 240.98 13.95 o 0 -4 0 2831.62 3016.38 96.01 o 1 -4 0 2497.30 2552.90 34.70 o 2 -4 0 2461.50 2400.87 40.54 o 3 -4 0 293.73 275.97 8.52 o 4 -4 0 126.94 123.19 6.01 o 5 -4 0 81.99 67.83 6.57 o 6 -4 0 193.12 210.04 17.06 o 7 -4 0 174.43 163.94 11.47 o 1 -3 0 152.27 150.76 2.46 o 2 -3 0 1500.34 1512.30 20.89 o 3 -3 0 652.37 646.03 13.05 o 4 -3 0 1565.60 1562.64 34.56 o 5 -3 0 1425.55 1470.53 33.67 o 6 -3 0 712.59 706.16 29.29 o 7 -3 0 682.85 708.81 24.86 o 8 -3 0 161.55 144.68 15.34 o 0 -2 0 8923.40 7826.02 167.51 o 1 -2 0 3196.50 3141.18 38.45 o 2 -2 0 3601.05 3537.22 58.58 o 3 -2 0 1956.94 2024.03 34.85 o 4 -2 0 214.46 213.49 8.02 o 5 -2 0 98.41 108.76 7.44 o 6 -2 0 369.91 383.42 26.58 o 7 -2 0 326.98 343.46 19.04 o 8 -2 0 449.27 436.69 24.33 o 1 -1 0 13.70 10.04 0.88 o 2 -1 0 2401.80 2350.79 39.40 o 3 -1 0 4828.58 4729.09 80.58 o 4 -1 0 3388.54 3387.49 69.23 o 5 -1 0 2105.68 2115.67 46.37 o 6 -1 0 948.68 976.52 30.24 o 7 -1 0 1294.93 1307.70 49.20 o 8 -1 0 351.96 367.26 21.42 o 1 0 0 5297.74 4274.98 56.29 o 2 0 0 2603.56 2488.84 36.92 o 3 0 0 3182.27 3226.07 54.67 o 4 0 0 172.82 172.98 5.69 o 5 0 0 4.09 3.87 1.73 o 6 0 0 822.50 856.11 27.16 o 7 0 0 458.45 430.08 22.22 o 8 0 0 647.24 648.29 30.95 o 1 1 0 5.81 3.47 0.51 o 2 1 0 2349.18 2316.78 28.68 o 3 1 0 5002.72 4913.88 64.55 o 4 1 0 3372.23 3409.98 56.47 o 5 1 0 2062.11 2125.70 37.42 o 6 1 0 904.94 993.07 27.59 o 7 1 0 1272.43 1264.08 32.39 o 8 1 0 360.42 361.88 13.03 o 0 2 0 8920.02 7582.47 184.69 o 1 2 0 3241.14 3161.71 51.44 o 2 2 0 3587.78 3499.41 45.38 o 3 2 0 1852.59 1925.87 28.85 o 4 2 0 228.54 230.84 5.11 o 5 2 0 101.13 98.49 3.52 o 6 2 0 387.96 408.51 13.38 o 7 2 0 335.52 313.22 11.45 o 8 2 0 431.66 442.98 15.10 o 1 3 0 140.48 135.58 4.13 o 2 3 0 1488.10 1486.31 35.09 o 3 3 0 737.52 715.87 23.67 o 4 3 0 1563.64 1556.94 29.49 o 5 3 0 1417.46 1411.37 24.25 o 6 3 0 741.48 768.04 17.01 o 7 3 0 684.67 643.42 19.23 o 8 3 0 162.25 167.77 9.19 o 0 4 0 2822.97 3033.04 93.63 o 1 4 0 2588.49 2576.55 56.25 o 2 4 0 2441.58 2382.10 75.38 o 3 4 0 281.99 270.06 12.43 o 4 4 0 145.74 150.37 8.46 o 5 4 0 81.86 89.53 6.74 o 6 4 0 194.37 193.35 11.37 o 7 4 0 177.79 194.28 11.51 o 1 5 0 80.73 73.32 5.22 o 2 5 0 386.65 405.22 16.80 o 3 5 0 830.58 823.26 29.89 o 4 5 0 454.67 430.21 18.65 o 5 5 0 843.91 827.76 31.48 o 6 5 0 561.90 559.95 24.20 o 7 5 0 246.48 245.33 14.28 o 0 6 0 793.41 750.79 29.23 o 1 6 0 364.33 379.43 16.80 o 2 6 0 883.53 858.04 33.06 o 3 6 0 253.06 250.48 13.23 o 4 6 0 44.21 44.44 6.22 o 5 6 0 28.69 29.23 5.16 o 6 6 0 41.73 43.91 6.61 o 1 7 0 111.44 110.96 8.46 o 2 7 0 77.97 67.71 7.80 o 3 7 0 68.34 71.02 8.07 o 4 7 0 92.24 90.99 9.39 o 5 7 0 216.26 218.74 13.89 o 0 8 0 181.62 189.65 12.30 o 1 8 0 170.77 167.17 11.51 o 2 8 0 163.70 194.67 12.56 o 3 8 0 30.67 31.21 6.08 o -3 -8 1 249.28 243.74 18.52 o -2 -8 1 116.96 118.36 11.37 o -1 -8 1 199.65 225.88 14.81 o 0 -8 1 125.20 108.97 9.65 o 1 -8 1 67.72 60.63 4.65 o 2 -8 1 13.76 19.04 4.63 o -5 -7 1 120.70 134.37 17.06 o -4 -7 1 73.77 70.49 11.37 o -3 -7 1 61.48 55.81 9.13 o -2 -7 1 35.64 39.41 7.01 o -1 -7 1 89.39 108.58 8.99 o 0 -7 1 288.53 282.75 16.27 o 1 -7 1 301.20 272.11 14.22 o 2 -7 1 201.16 199.70 13.23 o 3 -7 1 361.01 316.21 19.71 o 4 -7 1 250.54 232.23 18.38 o 5 -7 1 79.69 79.09 13.09 o -6 -6 1 76.88 53.56 12.17 o -5 -6 1 358.70 208.43 19.71 o -4 -6 1 350.86 348.34 15.78 o -3 -6 1 1266.65 1259.61 37.07 o -2 -6 1 848.62 860.51 27.01 o -1 -6 1 794.23 780.41 33.46 o 0 -6 1 317.65 325.83 9.18 o 1 -6 1 71.57 66.07 4.32 o 2 -6 1 34.48 28.43 5.16 o 3 -6 1 432.96 409.71 23.14 o 4 -6 1 62.05 62.03 10.18 o 5 -6 1 230.01 233.39 17.32 o 6 -6 1 277.72 286.23 27.31 o -7 -5 1 208.07 196.39 14.42 o -6 -5 1 492.05 515.91 23.67 o -5 -5 1 462.38 447.86 29.10 o -4 -5 1 8.20 8.54 2.20 o -3 -5 1 71.08 70.04 3.32 o -2 -5 1 227.33 235.29 5.65 o -1 -5 1 223.27 224.45 5.43 o 0 -5 1 579.62 625.54 14.77 o 1 -5 1 1108.53 1120.96 38.96 o 2 -5 1 1301.18 1280.74 63.08 o 3 -5 1 924.46 896.44 44.90 o 4 -5 1 261.13 277.28 11.63 o 5 -5 1 358.15 335.37 23.54 o 6 -5 1 113.51 129.08 10.49 o 7 -5 1 13.88 8.14 6.35 o -7 -4 1 33.11 32.94 5.84 o -6 -4 1 283.28 275.64 12.99 o -5 -4 1 992.21 974.09 24.69 o -4 -4 1 950.73 993.90 23.60 o -3 -4 1 1695.11 1695.95 29.82 o -2 -4 1 2723.05 2679.06 50.79 o -1 -4 1 2451.68 2337.53 52.42 o 0 -4 1 395.09 402.46 9.53 o 1 -4 1 299.07 310.44 8.05 o 2 -4 1 191.04 191.92 7.47 o 3 -4 1 116.93 122.94 6.44 o 4 -4 1 131.65 136.60 7.48 o 5 -4 1 812.70 816.64 25.57 o 6 -4 1 522.06 529.43 20.38 o 7 -4 1 350.25 340.93 16.41 o -8 -3 1 522.73 536.41 27.24 o -7 -3 1 866.97 917.61 49.99 o -6 -3 1 581.25 610.51 21.71 o -5 -3 1 1044.89 1061.71 25.86 o -4 -3 1 193.30 212.75 7.77 o -3 -3 1 631.89 658.07 13.28 o -2 -3 1 77.32 73.07 2.88 o -1 -3 1 1164.26 1226.33 21.87 o 0 -3 1 241.33 225.66 4.42 o 1 -3 1 2974.72 2951.92 46.48 o 2 -3 1 3139.52 3220.15 52.13 o 3 -3 1 2234.68 2206.42 67.94 o 4 -3 1 1300.10 1286.44 39.38 o 5 -3 1 905.92 893.61 27.58 o 6 -3 1 449.90 451.90 17.91 o 7 -3 1 18.68 18.91 5.82 o 8 -3 1 2.44 9.26 4.89 o -8 -2 1 12.09 8.60 4.63 o -7 -2 1 4.43 9.65 4.10 o -6 -2 1 236.70 251.16 11.65 o -5 -2 1 1155.83 1185.39 28.26 o -4 -2 1 2583.53 2528.76 60.10 o -3 -2 1 4994.07 4906.24 65.02 o -2 -2 1 3955.12 3921.34 51.80 o -1 -2 1 6640.31 6184.53 74.00 o 0 -2 1 4695.59 4630.71 59.16 o 1 -2 1 957.59 985.51 19.22 o 2 -2 1 587.02 652.13 11.48 o 3 -2 1 318.15 333.12 11.56 o 4 -2 1 395.75 402.24 23.08 o 5 -2 1 1170.24 1206.13 34.57 o 6 -2 1 517.44 541.23 20.35 o 7 -2 1 825.16 793.77 35.31 o 8 -2 1 621.81 578.07 30.02 o -8 -1 1 1099.33 1089.62 44.44 o -7 -1 1 1054.19 1035.92 41.66 o -6 -1 1 563.46 579.76 21.08 o -5 -1 1 1267.24 1299.24 30.42 o -4 -1 1 267.99 257.77 7.03 o -3 -1 1 230.09 233.68 5.41 o -2 -1 1 354.31 363.12 6.10 o -1 -1 1 451.40 470.94 6.71 o 0 -1 1 4622.94 4304.90 54.41 o 1 -1 1 3772.10 3486.26 53.92 o 2 -1 1 2208.80 2139.03 69.70 o 3 -1 1 5499.72 5335.66 100.61 o 4 -1 1 2281.21 2193.35 55.90 o 5 -1 1 1459.82 1493.54 41.34 o 6 -1 1 395.59 410.30 18.71 o 7 -1 1 75.53 68.64 9.39 o 8 -1 1 6.29 7.27 4.50 o -8 0 1 0.02 -1.32 3.04 o -7 0 1 99.48 116.65 11.90 o -6 0 1 791.50 801.20 25.66 o -5 0 1 2107.41 2139.56 34.79 o -4 0 1 1391.45 1346.04 20.27 o -3 0 1 8879.58 8208.47 108.07 o -2 0 1 2594.63 2476.76 36.07 o -1 0 1 3294.12 3232.14 36.42 o 1 0 1 159.04 149.73 3.91 o 2 0 1 666.13 655.16 19.84 o 3 0 1 461.62 455.29 11.30 o 4 0 1 244.22 218.46 7.43 o 5 0 1 2049.25 2082.63 54.26 o 6 0 1 906.92 942.42 37.16 o 7 0 1 918.28 916.88 24.49 o 8 0 1 987.88 996.11 42.19 o -8 1 1 1095.76 1052.06 43.51 o -7 1 1 1037.80 1071.76 41.66 o -6 1 1 615.21 668.45 19.97 o -5 1 1 1229.25 1287.07 21.58 o -4 1 1 253.19 250.24 5.56 o -3 1 1 245.00 243.71 5.26 o -2 1 1 364.00 368.14 6.14 o -1 1 1 371.17 402.83 7.05 o 0 1 1 4466.47 4190.59 54.68 o 1 1 1 3649.69 3403.66 63.15 o 2 1 1 2305.28 2263.01 41.90 o 3 1 1 5488.31 5390.57 84.99 o 4 1 1 2257.68 2233.00 41.11 o 5 1 1 1535.05 1519.27 35.59 o 6 1 1 408.81 421.31 12.87 o 7 1 1 77.24 77.83 6.61 o 8 1 1 6.31 7.80 4.23 o -8 2 1 10.60 8.47 2.95 o -7 2 1 3.07 1.12 1.87 o -6 2 1 215.68 207.58 7.23 o -5 2 1 1173.24 1169.15 18.85 o -4 2 1 2556.48 2495.65 36.31 o -3 2 1 4938.63 4847.38 69.80 o -2 2 1 3887.94 3877.85 61.93 o -1 2 1 6666.84 6271.50 123.63 o 0 2 1 4715.34 4648.89 72.47 o 1 2 1 978.48 984.85 14.44 o 2 2 1 615.23 669.35 11.68 o 3 2 1 318.93 338.12 10.36 o 4 2 1 373.28 391.13 7.62 o 5 2 1 1145.19 1205.74 19.77 o 6 2 1 540.19 559.04 14.34 o 7 2 1 819.68 829.86 22.58 o 8 2 1 634.00 626.92 18.86 o -8 3 1 517.25 504.80 22.61 o -7 3 1 853.12 851.30 33.33 o -6 3 1 592.95 642.94 21.03 o -5 3 1 1012.63 1026.92 18.94 o -4 3 1 190.55 201.92 6.74 o -3 3 1 643.09 662.71 13.86 o -2 3 1 76.76 62.82 5.36 o -1 3 1 1210.11 1291.05 29.09 o 0 3 1 253.42 231.60 5.54 o 1 3 1 2930.09 2816.89 51.28 o 2 3 1 3182.78 3247.88 57.06 o 3 3 1 2231.37 2202.13 40.13 o 4 3 1 1302.40 1277.02 22.33 o 5 3 1 912.37 905.73 16.30 o 6 3 1 442.14 424.70 13.38 o 7 3 1 17.17 20.51 3.44 o 8 3 1 3.53 1.03 2.14 o -7 4 1 34.45 33.19 5.69 o -6 4 1 285.62 274.02 14.15 o -5 4 1 992.62 965.83 35.05 o -4 4 1 965.35 974.63 22.49 o -3 4 1 1629.86 1604.73 40.01 o -2 4 1 2728.26 2681.25 60.90 o -1 4 1 2415.67 2285.76 52.38 o 0 4 1 375.71 376.53 8.80 o 1 4 1 319.24 313.66 7.24 o 2 4 1 188.82 188.33 9.39 o 3 4 1 117.74 127.17 4.67 o 4 4 1 132.11 130.53 7.94 o 5 4 1 794.15 776.58 29.36 o 6 4 1 535.47 543.29 22.09 o 7 4 1 356.63 327.98 16.27 o -7 5 1 201.47 197.58 12.56 o -6 5 1 481.17 461.29 21.42 o -5 5 1 466.75 476.90 20.37 o -4 5 1 6.70 7.27 2.78 o -3 5 1 65.99 65.89 5.24 o -2 5 1 229.01 223.32 8.66 o -1 5 1 209.43 206.93 7.95 o 0 5 1 552.63 574.81 13.10 o 1 5 1 1114.00 1115.01 26.83 o 2 5 1 1300.60 1324.23 44.04 o 3 5 1 909.20 853.02 31.61 o 4 5 1 279.14 279.18 13.75 o 5 5 1 354.91 331.29 15.87 o 6 5 1 119.60 116.12 8.73 o 7 5 1 16.77 14.42 4.23 o -6 6 1 78.37 84.77 9.13 o -5 6 1 354.62 333.27 15.87 o -4 6 1 339.38 340.02 16.66 o -3 6 1 1253.04 1211.02 43.91 o -2 6 1 854.49 871.67 32.00 o -1 6 1 803.27 785.17 29.23 o 0 6 1 321.65 320.54 10.57 o 1 6 1 61.46 50.98 4.15 o 2 6 1 38.87 37.03 5.29 o 3 6 1 422.34 445.95 19.44 o 4 6 1 62.87 61.89 7.14 o 5 6 1 233.85 211.07 12.83 o 6 6 1 275.07 291.08 15.87 o -5 7 1 124.09 133.31 10.58 o -4 7 1 82.03 89.80 9.26 o -3 7 1 61.56 57.66 7.27 o -2 7 1 38.57 48.14 6.48 o -1 7 1 81.31 79.35 8.33 o 0 7 1 296.69 291.81 10.57 o 1 7 1 306.97 317.27 10.84 o 2 7 1 217.31 229.72 12.96 o 3 7 1 358.88 330.89 16.93 o 4 7 1 242.58 257.36 14.68 o 5 7 1 80.21 71.81 8.86 o -3 8 1 250.30 282.22 16.00 o -2 8 1 115.74 121.80 9.79 o -1 8 1 202.07 205.25 13.09 o 0 8 1 129.95 133.84 9.79 o 1 8 1 61.65 59.38 7.80 o 2 8 1 13.95 16.27 4.63 o 3 8 1 16.26 16.27 4.76 o -3 -8 2 147.74 147.59 16.66 o -2 -8 2 38.12 35.31 7.67 o -1 -8 2 54.26 52.77 8.86 o 0 -8 2 2.90 0.66 3.31 o 1 -8 2 107.47 107.39 12.03 o 2 -8 2 98.00 96.68 8.73 o 3 -8 2 86.47 94.03 11.51 o -5 -7 2 2.08 3.70 5.03 o -4 -7 2 2.43 4.63 2.90 o -3 -7 2 88.46 100.70 8.26 o -2 -7 2 301.40 313.81 12.42 o -1 -7 2 200.23 205.91 14.94 o 0 -7 2 291.75 280.37 17.59 o 1 -7 2 298.07 289.51 11.27 o 2 -7 2 573.67 518.69 25.92 o 3 -7 2 129.00 99.85 12.03 o 4 -7 2 23.03 13.36 5.82 o -6 -6 2 369.12 393.58 28.83 o -5 -6 2 491.21 442.38 29.62 o -4 -6 2 251.90 257.72 25.39 o -3 -6 2 250.46 249.66 9.36 o -2 -6 2 162.16 148.35 6.02 o -1 -6 2 263.08 264.80 10.26 o 0 -6 2 11.82 15.97 2.30 o 1 -6 2 116.69 124.05 11.11 o 2 -6 2 114.57 115.71 5.62 o 3 -6 2 305.79 316.03 12.25 o 4 -6 2 251.39 266.46 12.23 o 5 -6 2 417.86 451.51 17.76 o -7 -5 2 46.53 45.37 11.44 o -6 -5 2 90.97 90.97 8.47 o -5 -5 2 48.53 53.66 5.13 o -4 -5 2 48.12 55.32 3.62 o -3 -5 2 77.29 71.06 3.93 o -2 -5 2 951.50 976.87 20.33 o -1 -5 2 767.13 766.16 17.52 o 0 -5 2 1097.12 1107.60 17.49 o 1 -5 2 610.08 634.79 23.94 o 2 -5 2 1425.96 1393.84 62.49 o 3 -5 2 360.93 355.97 17.13 o 4 -5 2 77.77 77.54 6.93 o 5 -5 2 41.16 32.28 5.17 o 6 -5 2 100.01 106.56 12.83 o -8 -4 2 136.02 137.14 14.68 o -7 -4 2 393.36 382.27 20.70 o -6 -4 2 753.99 769.17 31.01 o -5 -4 2 1496.79 1525.42 35.03 o -4 -4 2 1285.82 1264.27 24.21 o -3 -4 2 1096.17 1089.28 20.56 o -2 -4 2 868.37 856.92 16.14 o -1 -4 2 123.45 121.07 3.78 o 0 -4 2 45.71 53.00 2.26 o 1 -4 2 154.11 160.00 5.67 o 2 -4 2 1413.53 1444.55 37.33 o 3 -4 2 913.75 921.44 29.13 o 4 -4 2 577.69 604.67 30.75 o 5 -4 2 764.90 761.48 25.86 o 6 -4 2 379.57 417.27 17.46 o 7 -4 2 195.54 168.22 16.66 o -8 -3 2 377.47 377.97 21.95 o -7 -3 2 87.95 80.54 9.92 o -6 -3 2 214.28 199.70 12.96 o -5 -3 2 5.86 3.33 1.37 o -4 -3 2 682.89 690.51 11.73 o -3 -3 2 566.88 549.43 9.13 o -2 -3 2 2985.34 2976.03 44.49 o -1 -3 2 2375.56 2307.44 34.48 o 0 -3 2 4230.79 4312.51 100.73 o 1 -3 2 2528.93 2499.68 67.49 o 2 -3 2 2263.82 2368.29 44.98 o 3 -3 2 1437.18 1523.11 38.74 o 4 -3 2 53.39 54.38 3.13 o 5 -3 2 10.36 13.56 3.52 o 6 -3 2 78.97 80.13 8.32 o 7 -3 2 226.16 235.67 16.53 o -8 -2 2 334.75 298.89 19.31 o -7 -2 2 1605.30 1496.95 55.94 o -6 -2 2 1638.55 1688.41 41.43 o -5 -2 2 2251.68 2319.29 40.41 o -4 -2 2 2574.18 2577.92 39.07 o -3 -2 2 2277.46 2268.84 29.73 o -2 -2 2 2013.55 1978.81 25.32 o -1 -2 2 488.61 492.30 8.35 o 0 -2 2 435.89 451.97 8.85 o 1 -2 2 429.70 462.74 8.23 o 2 -2 2 1948.20 2023.18 40.21 o 3 -2 2 1649.29 1702.12 39.22 o 4 -2 2 2039.84 2031.17 51.36 o 5 -2 2 1648.88 1644.49 45.05 o 6 -2 2 550.70 576.62 21.40 o 7 -2 2 486.54 470.02 25.00 o 8 -2 2 123.01 108.97 13.62 o -8 -1 2 503.82 475.18 24.60 o -7 -1 2 342.26 315.02 18.25 o -6 -1 2 420.34 427.34 14.63 o -5 -1 2 186.36 198.99 6.37 o -4 -1 2 301.81 310.29 7.45 o -3 -1 2 2410.77 2424.22 34.35 o -2 -1 2 2722.84 2659.67 33.37 o -1 -1 2 1881.89 1964.09 31.88 o 1 -1 2 2452.54 2361.63 43.66 o 2 -1 2 1551.21 1582.70 28.25 o 3 -1 2 1334.02 1328.06 45.49 o 4 -1 2 308.07 323.52 12.45 o 5 -1 2 85.00 82.77 7.40 o 6 -1 2 239.15 225.29 12.06 o 7 -1 2 203.30 194.94 14.42 o 8 -1 2 284.10 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