data_2239560 _cell_angle_alpha 78.857 _cell_angle_beta 66.385 _cell_angle_gamma 63.820 _cell_length_a 13.3528 _cell_length_b 15.0683 _cell_length_c 15.0721 _exptl_crystal_F_000 1232.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file nk2221Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' xms in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.65 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 1 0 0 19772.59 21210.44 414.92 o 2 0 0 2029.41 2012.73 33.73 o 3 0 0 32237.36 33802.69 248.30 o 4 0 0 34957.27 35567.71 316.27 o 5 0 0 22040.63 22514.41 244.34 o 6 0 0 6699.31 6844.10 113.79 o 7 0 0 16817.00 16613.68 201.18 o 8 0 0 39400.04 40551.00 425.00 o 9 0 0 8788.09 9215.13 168.41 o 10 0 0 1396.34 1709.86 162.91 o 11 0 0 4250.19 4085.66 135.48 o 12 0 0 5756.78 5357.69 541.78 o 13 0 0 504.46 592.49 150.42 o -13 1 0 830.92 1049.24 159.46 o -12 1 0 108.34 174.12 132.62 o -11 1 0 1165.43 926.29 110.49 o -10 1 0 3118.75 3157.88 125.38 o -9 1 0 5638.51 5669.60 109.20 o -8 1 0 5.87 19.25 55.21 o -7 1 0 3361.59 3401.80 93.49 o -6 1 0 4314.78 4208.49 82.07 o -5 1 0 11490.83 11500.93 145.31 o -4 1 0 10793.53 11230.06 175.72 o -3 1 0 21713.38 22904.65 266.53 o -2 1 0 37750.61 38627.83 431.92 o -1 1 0 54286.13 56530.02 1062.57 o 0 1 0 797.35 831.52 34.51 o 1 1 0 1476.23 1608.50 34.34 o 2 1 0 4008.24 4283.40 50.63 o 3 1 0 21097.01 21813.69 148.79 o 4 1 0 12282.17 12758.12 122.52 o 5 1 0 13390.37 13528.52 130.29 o 6 1 0 13399.89 12624.96 140.20 o 7 1 0 15048.51 14455.25 186.01 o 8 1 0 9.40 35.56 57.57 o 9 1 0 811.97 936.72 89.69 o 10 1 0 5007.98 5224.50 138.26 o 11 1 0 5305.75 5235.94 172.15 o 12 1 0 887.64 956.90 143.31 o 13 1 0 974.60 747.36 151.39 o 14 1 0 5886.20 6237.06 251.57 o -13 2 0 1322.03 1373.52 234.64 o -12 2 0 3312.98 3268.85 180.08 o -11 2 0 452.10 634.84 128.97 o -10 2 0 1729.47 1718.58 132.70 o -9 2 0 13082.96 13232.54 193.96 o -8 2 0 14603.37 14747.23 315.01 o -7 2 0 33.40 103.00 56.36 o -6 2 0 200.90 142.24 45.31 o -5 2 0 4381.42 4111.40 75.29 o -4 2 0 7662.52 7820.50 95.00 o -3 2 0 1907.19 1994.67 60.83 o -2 2 0 1921.58 2085.18 60.47 o -1 2 0 89790.03 93819.63 713.45 o 0 2 0 41617.29 43077.80 312.15 o 1 2 0 0.91 -0.58 26.90 o 2 2 0 1617.12 1705.23 39.12 o 3 2 0 1880.72 1864.45 44.78 o 4 2 0 4161.78 4335.51 63.82 o 5 2 0 288.38 383.66 33.09 o 6 2 0 266.76 364.26 46.39 o 7 2 0 20868.28 20400.01 244.19 o 8 2 0 6632.18 6708.09 155.96 o 9 2 0 1387.14 1398.66 72.74 o 10 2 0 788.12 846.60 75.49 o 11 2 0 76.20 51.38 79.58 o 12 2 0 1109.71 996.73 150.53 o 13 2 0 1328.13 1426.13 178.84 o 14 2 0 20.31 -108.63 209.84 o -12 3 0 377.82 417.59 315.24 o -11 3 0 5304.53 5552.61 219.87 o -10 3 0 18013.70 17851.70 283.60 o -9 3 0 6649.95 6824.18 144.51 o -8 3 0 50.20 26.07 74.53 o -7 3 0 394.87 359.88 61.81 o -6 3 0 32423.15 33086.26 346.34 o -5 3 0 23679.14 23163.25 224.34 o -4 3 0 26132.78 25935.80 281.27 o -3 3 0 28532.50 28491.00 327.44 o -2 3 0 37245.80 37087.93 321.27 o -1 3 0 38272.68 38830.01 283.80 o 0 3 0 14.56 -32.55 32.55 o 1 3 0 24801.71 25538.97 200.87 o 2 3 0 61108.38 62850.77 419.51 o 3 3 0 7024.19 6804.96 80.25 o 4 3 0 52300.30 54479.17 380.00 o 5 3 0 22775.34 23105.79 192.41 o 6 3 0 41518.19 41249.79 298.20 o 7 3 0 4615.04 4294.28 71.60 o 8 3 0 68.43 124.74 61.44 o 9 3 0 2119.35 1988.06 93.34 o 10 3 0 13549.36 13979.88 211.70 o 11 3 0 7907.09 7844.11 168.41 o 12 3 0 4238.76 3976.55 157.37 o 13 3 0 6456.94 6645.67 342.90 o 14 3 0 4079.78 4833.03 238.41 o -12 4 0 43.44 111.60 200.31 o -11 4 0 3048.89 3013.08 193.15 o -10 4 0 8.96 100.18 205.07 o -9 4 0 11.84 63.74 80.30 o -8 4 0 292.19 328.53 75.74 o -7 4 0 7760.53 7603.00 160.62 o -6 4 0 9460.95 9398.92 142.55 o -5 4 0 1061.70 1026.09 102.98 o -4 4 0 2784.09 2704.84 86.60 o -3 4 0 19318.69 20181.66 252.59 o -2 4 0 572.45 739.16 41.44 o -1 4 0 1247.26 1184.79 39.61 o 0 4 0 34842.20 34550.27 266.14 o 1 4 0 61032.95 61299.49 452.52 o 2 4 0 2510.39 2380.75 85.69 o 3 4 0 12022.86 12045.57 115.17 o 4 4 0 14923.52 14709.62 136.92 o 5 4 0 8901.41 8504.98 98.85 o 6 4 0 988.29 891.87 51.80 o 7 4 0 7.06 44.52 40.93 o 8 4 0 11008.94 10720.62 118.88 o 9 4 0 18735.14 18659.34 248.18 o 10 4 0 9078.71 9251.87 176.70 o 11 4 0 6804.39 6910.27 164.42 o 12 4 0 3104.14 3290.98 146.06 o 13 4 0 5110.61 4859.05 236.02 o 14 4 0 127.11 400.51 161.04 o -11 5 0 3304.74 3326.98 268.03 o -10 5 0 1201.66 1197.31 146.67 o -9 5 0 546.39 378.22 101.79 o -8 5 0 89.45 147.47 78.39 o -7 5 0 1989.62 1930.66 78.96 o -6 5 0 6948.81 6750.73 132.58 o -5 5 0 1206.51 1214.81 88.49 o -4 5 0 5426.66 5378.06 160.15 o -3 5 0 13281.27 13384.05 168.66 o -2 5 0 3204.63 2845.02 76.25 o -1 5 0 7382.73 7529.63 83.43 o 0 5 0 4584.90 4504.05 84.23 o 1 5 0 17071.97 17155.19 157.89 o 2 5 0 8597.19 8494.28 105.18 o 3 5 0 6813.01 7140.20 97.37 o 4 5 0 640.99 773.00 48.38 o 5 5 0 2446.42 2404.93 67.23 o 6 5 0 3789.02 3636.14 77.60 o 7 5 0 10288.16 10824.30 158.66 o 8 5 0 2334.15 2433.87 86.95 o 9 5 0 3680.49 3586.24 89.70 o 10 5 0 331.89 493.56 88.69 o 11 5 0 30.46 42.51 119.70 o 12 5 0 264.21 157.02 108.04 o 13 5 0 706.29 975.18 167.01 o 14 5 0 407.66 148.88 170.26 o -11 6 0 752.18 421.60 222.24 o -10 6 0 523.18 632.53 214.14 o -9 6 0 4595.98 4571.63 254.67 o -8 6 0 11131.92 10959.28 191.32 o -7 6 0 11280.82 11455.05 186.10 o -6 6 0 1553.07 1491.45 74.77 o -5 6 0 4703.35 4724.70 133.45 o -4 6 0 19613.64 19718.65 283.28 o -3 6 0 1719.30 1378.38 70.83 o -2 6 0 1615.02 1687.67 62.86 o -1 6 0 12727.46 13216.49 128.51 o 0 6 0 54251.20 53005.33 402.74 o 1 6 0 28574.37 27759.79 251.14 o 2 6 0 9516.59 9330.04 114.89 o 3 6 0 25792.46 26805.59 232.09 o 4 6 0 4289.92 3708.96 97.10 o 5 6 0 7464.63 6981.16 115.18 o 6 6 0 994.39 1092.22 61.11 o 7 6 0 9337.68 9209.81 135.58 o 8 6 0 36176.07 36281.30 328.50 o 9 6 0 9171.02 9315.14 140.02 o 10 6 0 1839.10 1778.86 86.05 o 11 6 0 5292.98 5099.40 182.72 o 12 6 0 7984.54 7860.09 230.78 o 13 6 0 3057.93 2730.12 201.18 o 14 6 0 144.28 149.08 182.66 o 15 6 0 1059.59 1245.02 197.03 o -10 7 0 2935.34 2843.38 269.94 o -9 7 0 2333.69 2533.35 170.28 o -8 7 0 1956.06 1975.33 335.27 o -7 7 0 133.65 36.91 82.28 o -6 7 0 133.21 71.82 108.63 o -5 7 0 4032.99 4363.82 121.69 o -4 7 0 2761.15 2757.38 109.48 o -3 7 0 576.06 574.53 71.68 o -2 7 0 7784.32 7848.83 222.43 o -1 7 0 18841.42 18071.13 163.26 o 0 7 0 3270.65 3105.64 85.88 o 1 7 0 88.61 106.94 54.15 o 2 7 0 7501.74 7674.78 146.40 o 3 7 0 1004.12 876.51 54.68 o 4 7 0 4729.10 4563.08 93.29 o 5 7 0 919.43 856.22 57.70 o 6 7 0 16021.34 15786.65 166.92 o 7 7 0 49043.32 48870.42 484.74 o 8 7 0 1725.75 1689.70 86.62 o 9 7 0 74.30 -51.00 65.16 o 10 7 0 1739.15 1833.12 104.08 o 11 7 0 5586.14 5604.22 147.74 o 12 7 0 6000.99 5890.42 201.53 o 13 7 0 10.07 28.08 157.81 o 14 7 0 4001.28 4130.69 243.20 o 15 7 0 10146.06 10355.68 344.30 o -9 8 0 2798.32 2908.10 190.54 o -8 8 0 5372.87 5304.16 226.43 o -7 8 0 1429.59 1435.97 122.05 o -6 8 0 81.66 154.19 96.28 o -5 8 0 1457.07 1515.01 109.04 o -4 8 0 1198.05 1285.82 90.16 o -3 8 0 71.79 -35.18 73.20 o -2 8 0 11.55 52.55 68.94 o -1 8 0 10685.76 10742.38 157.28 o 0 8 0 12174.92 11988.35 134.08 o 1 8 0 2.73 -31.99 54.87 o 2 8 0 1001.99 1087.58 72.43 o 3 8 0 434.20 365.61 67.97 o 4 8 0 584.59 597.87 68.44 o 5 8 0 1557.42 1482.44 78.56 o 6 8 0 3184.02 3135.00 95.32 o 7 8 0 11577.29 11334.78 214.74 o 8 8 0 12605.02 12923.12 194.84 o 9 8 0 826.45 922.61 86.58 o 10 8 0 222.21 316.47 87.15 o 11 8 0 17.35 116.37 113.44 o 12 8 0 65.41 -46.19 118.43 o 13 8 0 562.17 587.77 134.09 o 14 8 0 883.34 870.52 187.18 o 15 8 0 576.83 941.36 312.86 o -8 9 0 1571.49 1478.24 167.52 o -7 9 0 147.63 66.95 249.43 o -6 9 0 3691.17 3907.54 318.58 o -5 9 0 4817.28 4847.50 170.85 o -4 9 0 2040.82 1908.54 124.27 o -3 9 0 8466.30 8572.57 170.72 o -2 9 0 24264.98 24107.26 299.19 o -1 9 0 7209.08 7381.76 103.40 o 0 9 0 265.74 247.49 53.66 o 1 9 0 945.08 852.86 66.17 o 2 9 0 12519.40 12405.85 174.18 o 3 9 0 7451.59 7148.37 137.04 o 4 9 0 6237.54 6130.16 135.40 o 5 9 0 10135.24 9879.80 163.39 o 6 9 0 27536.44 26083.96 299.69 o 7 9 0 16336.84 15718.97 221.25 o 8 9 0 64.55 142.16 94.00 o 9 9 0 1661.81 1756.92 115.60 o 10 9 0 1476.00 1428.31 125.18 o 11 9 0 3202.11 3133.97 152.36 o 12 9 0 2157.03 2057.85 154.46 o 13 9 0 5597.94 5246.08 481.79 o 14 9 0 7489.38 7438.79 301.98 o 15 9 0 392.16 597.49 286.63 o -8 10 0 114.61 36.79 217.47 o -7 10 0 2159.21 1982.12 180.37 o -6 10 0 3240.37 3196.24 274.70 o -5 10 0 689.01 699.65 149.36 o -4 10 0 3083.70 3424.47 186.76 o -3 10 0 6725.15 6624.20 193.06 o -2 10 0 582.13 438.55 107.67 o -1 10 0 1723.79 1650.37 69.24 o 0 10 0 353.63 370.54 82.46 o 1 10 0 13565.69 13449.62 213.46 o 2 10 0 16623.24 16582.56 239.64 o 3 10 0 2735.30 2675.86 113.13 o 4 10 0 4719.31 4780.30 203.80 o 5 10 0 13115.02 12492.71 217.07 o 6 10 0 2351.48 2207.44 118.63 o 7 10 0 490.83 459.95 90.03 o 8 10 0 6281.47 6425.08 161.41 o 9 10 0 4091.37 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930.87 131.03 o 10 13 0 677.99 824.48 134.10 o 11 13 0 1373.04 1552.44 141.43 o 12 13 0 1662.02 1855.65 188.73 o 13 13 0 3.20 71.02 187.94 o 14 13 0 2888.33 3124.77 253.20 o -4 14 0 222.10 -48.43 183.09 o -3 14 0 1091.31 865.60 194.87 o -2 14 0 160.43 223.06 168.78 o -1 14 0 0.24 -86.36 166.88 o 0 14 0 2977.79 2822.08 415.87 o 1 14 0 1059.48 1047.48 179.95 o 2 14 0 261.91 354.21 120.95 o 3 14 0 72.98 -72.22 114.75 o 4 14 0 240.07 355.36 125.45 o 5 14 0 895.45 862.06 126.41 o 6 14 0 584.57 790.05 123.91 o 7 14 0 131.55 -9.18 118.28 o 8 14 0 1270.20 1323.09 126.85 o 9 14 0 336.39 177.93 131.29 o 10 14 0 830.83 781.17 133.77 o 11 14 0 1686.96 1532.03 149.09 o 12 14 0 9.10 -192.22 315.76 o 13 14 0 1240.49 1611.76 215.97 o -2 15 0 5126.72 5233.72 362.46 o -1 15 0 4998.46 5191.91 272.13 o 0 15 0 9.24 6.79 174.80 o 1 15 0 75.84 -40.31 223.67 o 2 15 0 2362.03 2282.18 326.21 o 3 15 0 3646.75 3342.02 169.91 o 4 15 0 691.50 412.84 138.21 o 5 15 0 1160.59 1327.45 140.39 o 6 15 0 6686.28 7028.66 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