data_1542879 _cell_angle_alpha 96.663 _cell_angle_beta 90.728 _cell_angle_gamma 95.393 _cell_length_a 4.5284 _cell_length_b 13.2044 _cell_length_c 25.9133 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7499 _cod_data_source_file zq4002Isup2.hkl _cod_data_source_block I _shelx_title ' mo_KY1_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.23 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 5626.79 5344.93 39.79 o 2 0 0 38.14 38.65 4.75 o 3 0 0 4645.16 4496.24 51.04 o 4 0 0 146.01 151.47 15.53 o 5 0 0 237.59 208.42 33.77 o 6 0 0 528.51 662.29 90.58 o -6 1 0 759.28 878.98 62.83 o -5 1 0 51.31 98.85 29.51 o -4 1 0 80.71 88.72 14.05 o -3 1 0 1152.71 1141.95 25.92 o -2 1 0 3157.39 3079.99 29.16 o -1 1 0 3044.99 3012.86 21.18 o 0 1 0 115.26 109.62 2.89 o 1 1 0 6741.38 6454.15 49.80 o 2 1 0 2855.36 2880.00 29.19 o 3 1 0 236.68 249.46 11.87 o 4 1 0 1468.47 1513.97 38.68 o 5 1 0 376.30 488.97 78.98 o -6 2 0 215.47 227.85 43.16 o -5 2 0 38.59 40.19 22.59 o -4 2 0 699.26 718.20 26.61 o -3 2 0 937.13 938.73 19.92 o -2 2 0 891.71 863.71 12.56 o -1 2 0 883.21 905.14 8.52 o 0 2 0 989.30 933.02 9.67 o 1 2 0 132.73 142.42 4.97 o 2 2 0 168.34 179.32 11.17 o 3 2 0 2498.19 2464.12 36.08 o 4 2 0 143.24 123.65 16.49 o 5 2 0 464.08 408.99 53.62 o -6 3 0 493.34 717.20 60.05 o -5 3 0 235.42 246.89 36.84 o -4 3 0 502.68 515.99 23.71 o -3 3 0 3754.15 3715.90 44.98 o -2 3 0 1165.24 1234.90 18.04 o -1 3 0 295.12 282.13 5.19 o 0 3 0 5778.17 5688.71 44.12 o 1 3 0 2346.05 2323.17 32.03 o 2 3 0 487.36 492.22 12.84 o 3 3 0 0.31 5.34 7.94 o 4 3 0 1521.37 1522.14 51.98 o 5 3 0 283.49 308.30 54.35 o -5 4 0 991.69 1118.43 51.29 o -4 4 0 352.94 364.87 20.81 o -3 4 0 223.39 215.67 12.12 o -2 4 0 6535.65 6140.60 54.96 o -1 4 0 1635.99 1660.60 15.67 o 0 4 0 15.55 11.22 2.95 o 1 4 0 4181.55 3935.91 38.36 o 2 4 0 993.29 1000.92 19.48 o 3 4 0 20.70 29.48 10.05 o 4 4 0 328.03 342.80 24.16 o 5 4 0 290.88 262.58 37.94 o -5 5 0 495.13 422.45 34.90 o -4 5 0 346.63 351.47 21.00 o -3 5 0 1329.98 1351.19 21.88 o -2 5 0 43.87 38.74 5.83 o -1 5 0 9220.69 9007.54 84.69 o 0 5 0 4893.63 4788.08 42.31 o 1 5 0 521.13 531.11 13.85 o 2 5 0 1975.94 1833.84 36.72 o 3 5 0 1243.09 1265.89 36.62 o 4 5 0 286.47 269.09 21.65 o 5 5 0 321.86 297.61 40.19 o -5 6 0 235.80 207.13 29.20 o -4 6 0 63.32 80.07 15.37 o -3 6 0 11.95 29.57 7.58 o -2 6 0 3937.65 3835.06 36.99 o -1 6 0 42.17 35.21 5.55 o 0 6 0 19.24 14.59 5.84 o 1 6 0 9367.42 8752.92 91.60 o 2 6 0 194.64 207.30 10.98 o 3 6 0 85.97 112.35 13.45 o 4 6 0 1189.79 1141.83 45.31 o 5 6 0 12.98 13.36 30.12 o -5 7 0 618.34 628.10 51.04 o -4 7 0 269.64 242.17 19.83 o -3 7 0 33.87 29.17 9.04 o -2 7 0 2298.79 2288.22 26.20 o -1 7 0 1520.68 1420.20 23.96 o 0 7 0 102.27 87.98 8.38 o 1 7 0 412.14 424.84 14.86 o 2 7 0 5321.62 5241.79 63.35 o 3 7 0 870.65 810.53 34.62 o 4 7 0 34.49 32.53 20.43 o 5 7 0 626.50 578.07 52.90 o -5 8 0 0.75 -16.16 22.91 o -4 8 0 2155.01 2019.94 54.37 o -3 8 0 3650.97 3589.20 51.60 o -2 8 0 64.18 81.69 8.07 o -1 8 0 3381.30 3252.66 37.17 o 0 8 0 0.20 4.35 6.79 o 1 8 0 56.84 51.21 7.98 o 2 8 0 2224.26 2068.38 36.89 o 3 8 0 404.46 427.35 24.41 o 4 8 0 431.48 396.98 40.39 o 5 8 0 32.41 84.19 51.45 o -5 9 0 352.62 383.11 36.63 o -4 9 0 24.03 5.02 15.84 o -3 9 0 288.71 298.41 18.01 o -2 9 0 4895.36 4698.70 48.56 o -1 9 0 126.07 107.81 9.64 o 0 9 0 1209.15 1183.28 24.65 o 1 9 0 212.50 168.54 15.45 o 2 9 0 117.04 126.20 13.87 o 3 9 0 193.11 214.70 20.86 o 4 9 0 64.36 73.03 31.13 o -5 10 0 100.95 76.21 51.61 o -4 10 0 1344.30 1371.39 37.14 o -3 10 0 1837.54 1780.62 49.26 o -2 10 0 451.15 460.70 17.24 o -1 10 0 2417.25 2385.97 34.92 o 0 10 0 81.32 83.44 10.89 o 1 10 0 223.80 220.88 13.98 o 2 10 0 1900.59 1917.05 39.70 o 3 10 0 49.63 28.86 17.11 o 4 10 0 208.05 153.81 35.85 o -5 11 0 5.98 -25.82 25.82 o -4 11 0 432.25 436.18 27.47 o -3 11 0 75.57 85.45 15.61 o -2 11 0 160.84 147.66 13.01 o -1 11 0 126.42 140.59 19.64 o 0 11 0 600.60 615.91 27.15 o 1 11 0 1554.45 1524.61 40.00 o 2 11 0 10.69 3.98 13.42 o 3 11 0 569.57 685.88 57.97 o 4 11 0 208.77 227.21 41.36 o -4 12 0 4.77 10.55 20.95 o -3 12 0 815.05 835.45 29.59 o -2 12 0 5.70 20.26 11.12 o -1 12 0 355.36 359.92 20.57 o 0 12 0 419.72 446.67 25.72 o 1 12 0 1270.39 1252.21 39.16 o 2 12 0 739.98 720.44 32.85 o 3 12 0 60.43 61.08 30.07 o -4 13 0 192.72 211.99 32.77 o -3 13 0 14.52 11.34 15.40 o -2 13 0 95.12 129.28 14.46 o -1 13 0 256.24 274.13 25.02 o 0 13 0 898.62 863.07 43.93 o 1 13 0 1.31 -1.78 15.97 o 2 13 0 110.77 135.04 25.64 o 3 13 0 522.41 493.31 52.53 o -4 14 0 92.88 89.95 29.79 o -3 14 0 947.55 1051.96 44.90 o -2 14 0 4.30 -13.45 13.45 o -1 14 0 41.45 63.70 16.54 o 0 14 0 1372.54 1370.62 49.05 o 1 14 0 9.51 26.82 20.19 o 2 14 0 285.12 260.19 39.59 o 3 14 0 54.69 55.19 34.81 o -3 15 0 5.74 6.17 27.73 o -2 15 0 414.69 400.24 48.53 o -1 15 0 663.42 600.96 34.24 o 0 15 0 85.29 42.77 20.17 o 1 15 0 261.67 274.62 31.79 o 2 15 0 375.46 382.28 45.81 o -2 16 0 92.92 108.95 25.50 o -1 16 0 151.39 117.10 24.23 o 0 16 0 112.49 114.58 28.09 o 1 16 0 203.59 214.69 43.11 o -1 17 0 54.87 61.00 28.46 o 0 17 0 3.02 5.14 53.98 o 0 -17 1 786.92 765.54 58.70 o 1 -17 1 521.34 435.94 42.70 o 2 -17 1 13.92 -39.85 51.45 o -1 -16 1 738.87 651.48 53.53 o 0 -16 1 72.89 78.45 22.45 o 1 -16 1 20.86 53.43 22.56 o 2 -16 1 1282.29 1360.28 61.27 o -2 -15 1 113.13 92.81 58.69 o -1 -15 1 121.34 132.60 28.38 o 0 -15 1 750.37 794.78 37.27 o 1 -15 1 239.81 296.03 26.99 o 2 -15 1 33.74 58.44 22.58 o 3 -15 1 758.91 793.54 114.85 o -3 -14 1 161.39 184.02 41.42 o -2 -14 1 53.31 52.65 32.17 o -1 -14 1 16.74 55.54 19.82 o 0 -14 1 31.71 44.26 18.39 o 1 -14 1 235.22 242.76 21.03 o 2 -14 1 708.49 727.10 28.17 o 3 -14 1 0.04 34.14 19.22 o 4 -14 1 110.83 166.25 33.39 o -3 -13 1 95.39 100.84 35.17 o -2 -13 1 318.99 334.33 26.43 o -1 -13 1 879.90 859.09 60.66 o 0 -13 1 940.12 953.38 43.30 o 1 -13 1 4.13 -13.37 13.37 o 2 -13 1 133.03 130.64 15.94 o 3 -13 1 748.87 812.13 35.59 o 4 -13 1 200.48 206.62 27.80 o -3 -12 1 638.42 766.95 54.16 o -2 -12 1 67.87 78.65 18.42 o -1 -12 1 37.03 54.45 16.33 o 0 -12 1 1172.50 1202.06 40.35 o 1 -12 1 28.88 6.44 12.79 o 2 -12 1 1.04 -2.10 10.74 o 3 -12 1 175.71 155.85 17.71 o 4 -12 1 298.87 340.97 29.85 o -4 -11 1 94.61 106.62 36.55 o -3 -11 1 14.89 -1.02 21.11 o -2 -11 1 668.91 691.09 28.04 o -1 -11 1 54.55 51.59 15.20 o 0 -11 1 341.24 338.18 22.02 o 1 -11 1 1193.11 1200.76 28.09 o 2 -11 1 812.47 804.50 22.85 o 3 -11 1 0.79 10.94 13.39 o 4 -11 1 119.37 126.63 22.77 o 5 -11 1 5.65 19.54 26.34 o -4 -10 1 17.20 14.16 29.34 o -3 -10 1 188.92 185.87 23.43 o -2 -10 1 696.48 711.52 26.70 o -1 -10 1 39.26 37.16 10.41 o 0 -10 1 3893.29 3831.87 81.23 o 1 -10 1 31.28 29.00 8.55 o 2 -10 1 135.20 139.98 12.08 o 3 -10 1 4489.10 4534.64 62.96 o 4 -10 1 10.20 2.40 22.51 o 5 -10 1 446.43 428.84 39.80 o -4 -9 1 337.66 370.39 68.11 o -3 -9 1 2271.17 2197.40 50.28 o -2 -9 1 15.26 10.56 11.33 o -1 -9 1 1105.58 1110.42 24.76 o 0 -9 1 249.93 264.44 14.21 o 1 -9 1 3729.29 3751.48 42.65 o 2 -9 1 19.51 29.17 7.56 o 3 -9 1 1213.98 1130.32 39.32 o 4 -9 1 33.93 35.24 15.99 o 5 -9 1 8.21 -9.63 24.09 o -5 -8 1 673.10 605.11 86.23 o -4 -8 1 325.84 343.43 39.34 o -3 -8 1 10.23 24.83 14.28 o -2 -8 1 2128.51 2110.58 40.78 o -1 -8 1 78.90 89.36 9.00 o 0 -8 1 1366.44 1438.27 25.68 o 1 -8 1 947.58 902.74 17.58 o 2 -8 1 823.12 776.68 15.66 o 3 -8 1 11.61 26.00 11.30 o 4 -8 1 58.16 45.92 15.65 o 5 -8 1 275.77 257.31 32.47 o -5 -7 1 51.15 82.20 34.17 o -4 -7 1 257.34 315.34 29.06 o -3 -7 1 2212.03 2209.09 46.91 o -2 -7 1 444.89 442.22 16.87 o -1 -7 1 2553.19 2216.28 39.97 o 0 -7 1 6003.19 6005.40 84.41 o 1 -7 1 8.40 14.58 5.65 o 2 -7 1 267.63 236.25 9.38 o 3 -7 1 22.69 27.97 9.61 o 4 -7 1 426.94 449.09 28.75 o 5 -7 1 87.56 79.30 25.94 o -5 -6 1 64.42 67.88 31.34 o -4 -6 1 23.58 19.79 19.35 o -3 -6 1 132.84 144.31 14.47 o -2 -6 1 4247.12 4005.65 50.44 o -1 -6 1 1212.69 1216.42 21.64 o 0 -6 1 2143.28 2062.65 28.75 o 1 -6 1 10309.87 10187.31 90.14 o 2 -6 1 468.14 562.60 14.51 o 3 -6 1 1116.55 1120.29 20.39 o 4 -6 1 1219.72 1195.96 33.63 o 5 -6 1 502.38 406.94 35.35 o -5 -5 1 770.47 709.20 63.77 o -4 -5 1 485.63 547.54 29.84 o -3 -5 1 217.14 194.60 14.81 o -2 -5 1 863.73 919.41 21.64 o -1 -5 1 4793.00 4643.40 52.35 o 0 -5 1 54.48 76.67 5.25 o 1 -5 1 406.31 445.26 9.55 o 2 -5 1 5055.85 4890.74 46.27 o 3 -5 1 1237.87 1230.99 20.72 o 4 -5 1 305.21 309.81 19.54 o 5 -5 1 297.09 320.18 40.16 o -5 -4 1 136.21 119.88 33.43 o -4 -4 1 1266.39 1251.55 37.41 o -3 -4 1 31.28 18.64 10.86 o -2 -4 1 38.32 30.40 6.47 o -1 -4 1 158.58 154.09 6.90 o 0 -4 1 13.02 15.32 3.19 o 1 -4 1 1358.17 1267.85 14.95 o 2 -4 1 163.54 179.78 7.73 o 3 -4 1 1299.62 1262.32 20.47 o 4 -4 1 532.58 528.06 23.64 o 5 -4 1 85.92 72.29 24.75 o -5 -3 1 681.48 608.07 77.17 o -4 -3 1 6.71 9.27 14.01 o -3 -3 1 834.55 840.04 21.03 o -2 -3 1 1645.86 1595.91 24.28 o -1 -3 1 1203.35 1154.28 14.05 o 0 -3 1 1467.52 1357.28 13.49 o 1 -3 1 73.81 67.77 3.09 o 2 -3 1 4970.45 4986.05 37.75 o 3 -3 1 789.84 808.71 18.66 o 4 -3 1 64.23 58.67 13.48 o 5 -3 1 1435.86 1460.98 85.95 o 6 -3 1 12.61 -18.47 36.59 o -5 -2 1 356.82 370.42 45.29 o -4 -2 1 1497.97 1525.32 39.22 o -3 -2 1 2.62 6.39 8.77 o -2 -2 1 1971.80 1932.64 27.24 o -1 -2 1 11156.10 10827.28 81.21 o 0 -2 1 2381.40 2201.85 18.20 o 1 -2 1 1435.29 1306.46 10.79 o 2 -2 1 6083.81 6079.38 48.28 o 3 -2 1 2145.83 2044.03 29.81 o 4 -2 1 264.36 247.22 15.87 o 5 -2 1 42.13 94.18 23.73 o 6 -2 1 20.71 17.84 36.31 o -5 -1 1 10.10 -24.02 24.02 o -4 -1 1 1000.65 950.97 37.11 o -3 -1 1 4062.31 4022.46 50.78 o -2 -1 1 3605.33 3630.62 39.84 o -1 -1 1 112.45 117.23 4.61 o 0 -1 1 4048.83 3946.97 41.07 o 1 -1 1 1157.99 1128.40 11.54 o 2 -1 1 134.05 145.61 6.38 o 3 -1 1 3880.54 3853.23 45.39 o 4 -1 1 69.88 60.08 11.74 o 5 -1 1 1153.13 1237.45 51.64 o 6 -1 1 61.77 78.55 61.23 o -6 0 1 662.23 599.25 86.95 o -5 0 1 238.44 220.34 33.94 o -4 0 1 408.74 404.86 23.45 o -3 0 1 72.50 77.91 8.46 o -2 0 1 128.23 149.28 7.06 o -1 0 1 4367.07 4248.01 30.96 o 1 0 1 5617.47 5625.79 48.35 o 2 0 1 6945.53 6672.20 55.19 o 3 0 1 21.97 24.31 7.02 o 4 0 1 679.72 665.36 36.08 o 5 0 1 386.92 327.21 38.63 o 6 0 1 158.90 235.50 68.11 o -6 1 1 279.88 298.44 44.39 o -5 1 1 1672.01 1635.52 75.85 o -4 1 1 2579.77 2522.68 69.46 o -3 1 1 33.21 36.77 7.49 o -2 1 1 181.81 167.34 7.24 o -1 1 1 6829.45 6742.31 47.23 o 0 1 1 2362.71 2368.05 21.57 o 1 1 1 9894.56 9833.00 70.56 o 2 1 1 30.78 40.65 5.04 o 3 1 1 2439.92 2302.84 31.76 o 4 1 1 1622.68 1547.12 48.11 o 5 1 1 120.16 91.80 55.79 o -6 2 1 247.20 215.88 71.01 o -5 2 1 71.67 63.44 21.86 o -4 2 1 627.74 572.35 24.07 o -3 2 1 3065.73 2860.39 37.28 o -2 2 1 1.89 8.30 4.95 o -1 2 1 55.28 56.11 2.75 o 0 2 1 15701.92 15404.50 125.12 o 1 2 1 2628.51 2636.16 25.68 o 2 2 1 613.10 610.45 10.27 o 3 2 1 12.33 25.37 8.52 o 4 2 1 1581.54 1472.00 38.03 o 5 2 1 84.08 135.46 36.95 o -6 3 1 31.90 32.78 35.62 o -5 3 1 204.26 226.37 24.78 o -4 3 1 1559.93 1492.64 35.44 o -3 3 1 345.52 338.64 12.69 o -2 3 1 5427.45 5234.05 45.26 o -1 3 1 1742.13 1742.57 14.38 o 0 3 1 21.38 21.80 2.67 o 1 3 1 2749.29 2537.85 25.78 o 2 3 1 20.07 21.06 4.62 o 3 3 1 1265.90 1210.88 26.95 o 4 3 1 333.02 338.41 21.89 o 5 3 1 8.21 -11.53 25.59 o -5 4 1 336.91 363.96 33.12 o -4 4 1 620.18 620.68 25.85 o -3 4 1 4156.60 4082.40 45.56 o -2 4 1 645.25 698.30 12.42 o -1 4 1 9776.79 9758.78 63.25 o 0 4 1 22948.02 22538.03 157.35 o 1 4 1 41.10 38.57 5.00 o 2 4 1 1617.15 1580.00 23.26 o 3 4 1 2222.48 2185.68 50.46 o 4 4 1 3.76 15.79 14.47 o 5 4 1 73.29 101.53 43.11 o -5 5 1 26.33 14.61 22.60 o -4 5 1 20.03 22.05 19.67 o -3 5 1 457.98 465.85 18.48 o -2 5 1 3388.71 3297.16 34.23 o -1 5 1 638.20 602.47 14.47 o 0 5 1 90.27 101.43 5.63 o 1 5 1 7376.03 7115.84 64.88 o 2 5 1 1712.11 1646.57 24.69 o 3 5 1 120.42 113.92 11.77 o 4 5 1 1249.05 1263.67 38.90 o 5 5 1 158.24 200.93 34.99 o -5 6 1 492.12 495.06 37.33 o -4 6 1 416.82 408.54 22.90 o -3 6 1 158.32 142.62 10.01 o -2 6 1 461.24 424.65 10.86 o -1 6 1 37.43 66.87 6.71 o 0 6 1 1841.34 1806.68 26.25 o 1 6 1 1915.03 1848.14 27.49 o 2 6 1 1646.07 1600.00 25.82 o 3 6 1 422.73 409.69 19.94 o 4 6 1 613.44 610.39 35.29 o 5 6 1 765.03 781.64 65.21 o -5 7 1 1.41 1.99 23.21 o -4 7 1 1433.95 1389.18 48.75 o -3 7 1 998.83 990.09 20.94 o -2 7 1 2685.83 2656.17 29.16 o -1 7 1 2686.68 2649.73 32.97 o 0 7 1 1652.90 1629.26 36.56 o 1 7 1 4043.90 4023.15 45.70 o 2 7 1 243.44 226.13 12.84 o 3 7 1 554.38 561.62 26.36 o 4 7 1 2099.90 2132.09 73.85 o 5 7 1 3.41 18.73 32.73 o -5 8 1 423.89 464.85 42.78 o -4 8 1 93.47 91.10 17.39 o -3 8 1 2048.44 2008.35 36.66 o -2 8 1 10202.51 10177.72 89.20 o -1 8 1 273.19 282.19 13.33 o 0 8 1 3.88 5.71 6.73 o 1 8 1 1292.14 1220.32 22.34 o 2 8 1 174.32 169.28 14.32 o 3 8 1 29.90 45.78 14.81 o 4 8 1 168.00 154.94 31.46 o 5 8 1 41.84 15.33 33.35 o -5 9 1 8.41 41.28 29.37 o -4 9 1 341.16 343.16 31.62 o -3 9 1 319.80 352.89 18.71 o -2 9 1 929.23 898.96 19.00 o -1 9 1 2683.32 2558.45 34.80 o 0 9 1 1652.28 1570.55 28.50 o 1 9 1 731.43 727.78 25.33 o 2 9 1 938.30 927.68 27.23 o 3 9 1 42.45 35.98 16.33 o 4 9 1 65.65 101.78 31.65 o -5 10 1 113.73 139.04 42.55 o -4 10 1 33.72 49.74 17.26 o -3 10 1 243.50 238.21 18.02 o -2 10 1 1412.91 1435.73 27.45 o -1 10 1 228.42 234.53 12.97 o 0 10 1 1337.21 1446.91 29.03 o 1 10 1 3768.72 3560.73 61.16 o 2 10 1 82.95 73.00 13.83 o 3 10 1 463.26 490.06 51.46 o 4 10 1 189.76 191.57 54.35 o -5 11 1 67.97 50.62 35.34 o -4 11 1 646.31 606.12 34.80 o -3 11 1 244.95 257.79 21.50 o -2 11 1 62.82 96.18 12.29 o -1 11 1 1182.09 1230.81 30.65 o 0 11 1 207.40 218.38 21.55 o 1 11 1 1270.10 1330.04 52.51 o 2 11 1 1537.22 1523.57 37.42 o 3 11 1 32.95 50.90 42.39 o 4 11 1 33.37 19.37 32.14 o -4 12 1 650.43 657.97 37.25 o -3 12 1 0.80 9.13 14.13 o -2 12 1 0.56 -11.03 11.03 o -1 12 1 272.56 300.39 19.26 o 0 12 1 44.14 69.79 16.21 o 1 12 1 442.32 457.75 26.10 o 2 12 1 654.49 645.05 32.11 o 3 12 1 218.22 229.49 63.77 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