# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' mo7 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 861.39 _exptl_crystal_F_000 2776.00 _reflns_d_resolution_high 0.6285 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' _cell_length_a 11.9402 _cell_length_b 15.9131 _cell_length_c 19.8223 _cell_angle_alpha 90.000 _cell_angle_beta 92.312 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 0 920.10 657.15 73.52 o 2 0 0 5626.52 5638.23 449.15 o 3 0 0 1567.13 1249.14 85.03 o 4 0 0 515344.69 530804.00 32412.71 o 5 0 0 5755.43 4634.66 326.96 o 6 0 0 21.78 63.53 57.64 o 7 0 0 710.75 704.18 94.19 o 8 0 0 26198.25 25622.00 1677.85 o 9 0 0 7954.48 9002.02 741.59 o 10 0 0 88625.64 89153.26 6108.37 o 11 0 0 275.50 323.04 124.29 o 12 0 0 9378.60 12843.37 1857.14 o 13 0 0 25.30 85.48 155.33 o 14 0 0 13655.95 14840.52 1491.51 o 15 0 0 14.63 84.65 201.03 o 16 0 0 4655.47 4065.03 879.62 o 17 0 0 1113.98 718.15 286.24 o 18 0 0 504.83 314.55 346.71 o 1 1 0 189123.25 212960.58 19445.92 o 2 1 0 450.10 318.19 29.62 o 3 1 0 5283.63 4986.86 235.44 o 4 1 0 322.43 485.38 38.19 o 5 1 0 52893.01 44798.05 2476.63 o 6 1 0 71.01 62.06 32.09 o 7 1 0 12850.10 12657.13 629.58 o 8 1 0 36.47 96.12 43.65 o 9 1 0 53144.50 53520.80 2752.31 o 10 1 0 5971.87 6158.36 332.86 o 11 1 0 1174.13 1266.93 137.90 o 12 1 0 236.14 368.88 112.61 o 13 1 0 295.45 98.18 117.34 o 14 1 0 2333.17 2320.86 309.29 o 15 1 0 6361.74 7247.07 935.74 o 16 1 0 323.29 385.08 180.48 o 17 1 0 1118.99 1022.06 226.60 o 18 1 0 48.45 -197.10 197.10 o 0 2 0 6829.61 7233.60 586.47 o 2 2 0 8539.14 8858.53 534.88 o 3 2 0 147.71 82.64 21.90 o 4 2 0 10999.06 10563.25 531.18 o 5 2 0 739.15 731.13 70.55 o 6 2 0 710.95 678.27 69.55 o 7 2 0 237.35 242.45 51.30 o 8 2 0 2567.26 2673.08 222.47 o 9 2 0 206.21 267.67 61.45 o 10 2 0 11336.37 11938.53 694.42 o 11 2 0 3747.91 3878.37 270.12 o 12 2 0 7398.91 8428.01 609.31 o 13 2 0 136.13 1.07 109.83 o 14 2 0 4363.33 4352.45 389.54 o 15 2 0 6030.91 6491.96 534.05 o 16 2 0 13563.16 13823.14 1156.84 o 17 2 0 3.65 152.99 181.58 o 18 2 0 0.20 60.42 220.56 o 1 3 0 135000.61 97762.16 7555.73 o 2 3 0 111.16 14.66 19.57 o 3 3 0 28294.36 29465.08 1825.89 o 4 3 0 2147.38 2205.15 113.88 o 5 3 0 37555.46 34874.81 1966.29 o 6 3 0 31.19 50.38 33.48 o 7 3 0 568.50 591.97 75.25 o 8 3 0 725.25 758.20 113.98 o 9 3 0 27351.17 27323.07 1390.76 o 10 3 0 153.56 150.15 72.17 o 11 3 0 25586.73 26921.10 1499.63 o 12 3 0 2588.80 3016.82 240.49 o 13 3 0 262.95 256.12 118.73 o 14 3 0 0.47 22.05 123.88 o 15 3 0 13857.97 13508.79 1044.11 o 16 3 0 7656.50 9611.03 740.06 o 17 3 0 1043.05 549.53 218.93 o 18 3 0 2.88 289.87 318.41 o 0 4 0 5353.41 3292.32 409.06 o 1 4 0 15.87 13.47 14.91 o 2 4 0 120612.60 118293.23 6978.56 o 3 4 0 169.93 120.49 22.87 o 4 4 0 7894.45 8303.74 409.70 o 5 4 0 211.98 160.79 34.37 o 6 4 0 1133.74 2128.14 250.63 o 7 4 0 860.37 751.05 94.17 o 8 4 0 8804.63 9524.22 498.84 o 9 4 0 263.35 312.85 65.70 o 10 4 0 1368.89 1234.95 138.52 o 11 4 0 181.88 90.49 75.95 o 12 4 0 3943.62 4363.12 371.14 o 13 4 0 58.09 36.79 104.60 o 14 4 0 27.50 -118.66 118.66 o 15 4 0 18.03 153.71 158.00 o 16 4 0 722.93 778.47 203.37 o 17 4 0 500.49 203.21 445.65 o 18 4 0 200.83 412.07 333.31 o 1 5 0 71957.21 57592.89 3052.01 o 2 5 0 36.56 25.70 20.32 o 3 5 0 27013.81 19563.70 1242.10 o 4 5 0 989.83 1093.44 104.15 o 5 5 0 9399.55 8570.22 468.26 o 6 5 0 127.20 62.31 30.63 o 7 5 0 9347.32 10168.36 502.15 o 8 5 0 2637.22 2798.47 159.13 o 9 5 0 19335.03 20251.19 1159.69 o 10 5 0 767.31 646.27 99.43 o 11 5 0 15965.88 16032.57 931.21 o 12 5 0 78.44 206.83 90.00 o 13 5 0 11523.16 13195.87 812.13 o 14 5 0 207.15 70.94 138.31 o 15 5 0 20650.25 18606.40 1642.26 o 16 5 0 2504.14 2439.23 471.66 o 17 5 0 25.49 161.82 270.03 o 18 5 0 29.73 -30.75 367.45 o 0 6 0 5816.15 4240.47 361.56 o 1 6 0 1.54 -23.03 23.03 o 2 6 0 9843.57 9790.02 511.85 o 3 6 0 641.79 566.50 61.96 o 4 6 0 30757.64 28855.63 1835.32 o 5 6 0 684.82 552.87 78.44 o 6 6 0 856.35 963.57 135.17 o 7 6 0 715.06 767.25 72.87 o 8 6 0 49127.69 43737.51 2275.65 o 9 6 0 1832.74 1839.37 146.75 o 10 6 0 17123.49 16850.64 861.41 o 11 6 0 1914.72 1969.76 170.80 o 12 6 0 2212.07 2167.92 194.50 o 13 6 0 3200.39 3977.48 316.06 o 14 6 0 1927.96 1966.31 311.87 o 15 6 0 6627.25 7830.98 937.75 o 16 6 0 4205.90 4541.99 653.71 o 17 6 0 6.47 -312.01 335.09 o 18 6 0 206.34 34.67 466.28 o 1 7 0 29197.11 29576.21 1324.03 o 2 7 0 46.78 26.98 27.85 o 3 7 0 3972.63 3893.63 338.93 o 4 7 0 1155.05 1310.33 93.16 o 5 7 0 142477.13 143739.02 9383.00 o 6 7 0 474.46 538.77 63.60 o 7 7 0 12725.67 12038.91 799.43 o 8 7 0 18.38 7.42 57.94 o 9 7 0 16604.86 15556.19 939.54 o 10 7 0 2132.79 2038.55 187.78 o 11 7 0 40.04 268.20 101.30 o 12 7 0 212.16 346.84 110.72 o 13 7 0 2410.73 1920.46 256.36 o 14 7 0 376.06 329.30 218.26 o 15 7 0 4619.82 3836.14 587.21 o 16 7 0 4.36 408.74 298.86 o 17 7 0 1840.41 1642.38 469.66 o 18 7 0 88.70 -340.44 340.44 o 0 8 0 415231.53 351886.31 26703.71 o 1 8 0 963.25 988.78 75.29 o 2 8 0 321.01 286.51 53.22 o 3 8 0 5.78 -23.03 28.93 o 4 8 0 168277.77 172060.73 9422.80 o 5 8 0 7288.31 7689.12 528.27 o 6 8 0 23048.13 22775.86 1321.67 o 7 8 0 223.74 231.12 63.28 o 8 8 0 7828.66 7617.07 532.64 o 9 8 0 6122.94 6770.65 458.67 o 10 8 0 24516.17 23647.22 1389.10 o 11 8 0 1608.86 1315.25 220.87 o 12 8 0 8351.03 8080.09 662.35 o 13 8 0 371.15 323.76 157.89 o 14 8 0 7966.42 9289.97 862.95 o 15 8 0 98.48 109.43 260.98 o 16 8 0 3005.58 3588.70 610.65 o 17 8 0 915.67 671.65 409.48 o 1 9 0 66697.52 53659.10 2895.26 o 2 9 0 69.33 -16.47 33.88 o 3 9 0 3145.41 2693.59 217.41 o 4 9 0 650.09 668.10 61.47 o 5 9 0 39319.48 39087.32 2380.31 o 6 9 0 1281.91 1133.97 112.34 o 7 9 0 368.77 222.16 90.76 o 8 9 0 14.37 -57.40 57.40 o 9 9 0 35950.41 35449.81 2250.03 o 10 9 0 2195.17 2328.95 263.06 o 11 9 0 1601.24 1396.58 215.98 o 12 9 0 67.47 250.39 152.89 o 13 9 0 4282.10 4083.03 417.16 o 14 9 0 1105.03 831.99 264.63 o 15 9 0 7.24 -152.59 243.59 o 16 9 0 129.11 -84.82 296.08 o 17 9 0 287.55 439.31 356.25 o 0 10 0 2859.49 2657.94 262.00 o 1 10 0 1764.98 1942.09 130.41 o 2 10 0 935.16 911.22 97.55 o 3 10 0 362.36 284.58 58.80 o 4 10 0 3464.67 3192.99 237.43 o 5 10 0 819.87 770.40 87.55 o 6 10 0 82.43 128.75 67.91 o 7 10 0 296.13 110.60 113.06 o 8 10 0 8055.97 8357.39 604.21 o 9 10 0 625.87 422.15 178.46 o 10 10 0 1727.63 1436.07 289.49 o 11 10 0 1667.72 1590.78 235.10 o 12 10 0 7893.40 8816.27 734.50 o 13 10 0 2.05 -136.24 155.19 o 14 10 0 635.32 861.44 258.64 o 15 10 0 614.92 458.49 285.40 o 16 10 0 7521.49 8893.54 1095.58 o 17 10 0 822.35 762.93 604.72 o 1 11 0 40426.27 36648.91 1768.72 o 2 11 0 392.48 408.63 81.88 o 3 11 0 1092.90 1139.70 128.49 o 4 11 0 1454.61 1507.96 134.24 o 5 11 0 55171.63 51140.68 2985.90 o 6 11 0 145.50 54.49 63.05 o 7 11 0 29479.32 29217.09 1863.57 o 8 11 0 83.39 -60.94 89.89 o 9 11 0 8699.79 8290.57 612.94 o 10 11 0 21.38 20.14 106.01 o 11 11 0 14580.58 14087.85 1058.69 o 12 11 0 4680.72 5607.33 526.34 o 13 11 0 1535.25 1175.77 248.92 o 14 11 0 92.34 172.91 213.02 o 15 11 0 1016.21 513.91 330.27 o 16 11 0 5529.77 7428.20 1326.24 o 17 11 0 3718.67 3369.00 746.79 o 0 12 0 90024.39 86255.55 7946.77 o 1 12 0 79.36 216.32 52.39 o 2 12 0 82454.73 61728.09 3889.04 o 3 12 0 695.94 650.21 81.69 o 4 12 0 198.53 213.17 59.31 o 5 12 0 19.68 -5.12 47.84 o 6 12 0 13766.16 13690.36 856.15 o 7 12 0 1634.56 1425.27 184.11 o 8 12 0 14224.79 14092.77 972.59 o 9 12 0 695.20 331.71 131.48 o 10 12 0 5239.96 6781.42 586.51 o 11 12 0 646.47 371.52 168.03 o 12 12 0 15985.97 17488.33 1294.76 o 13 12 0 437.82 -87.70 194.30 o 14 12 0 40.48 -96.62 205.34 o 15 12 0 67.56 253.45 311.67 o 16 12 0 3064.48 2760.37 1162.36 o 1 13 0 24216.54 24929.14 1306.74 o 2 13 0 148.02 164.77 61.33 o 3 13 0 52935.01 50587.93 2911.75 o 4 13 0 874.01 678.03 137.10 o 5 13 0 13340.46 13910.10 749.71 o 6 13 0 192.44 140.66 80.38 o 7 13 0 16460.88 17230.21 1162.57 o 8 13 0 3330.03 3502.79 319.83 o 9 13 0 4274.81 4223.24 406.90 o 10 13 0 548.82 229.50 162.60 o 11 13 0 2767.03 2957.34 358.51 o 12 13 0 616.17 574.55 217.67 o 13 13 0 6801.11 5786.72 575.31 o 14 13 0 82.83 241.65 232.10 o 15 13 0 5859.06 6978.64 774.55 o 16 13 0 344.73 212.55 439.15 o 0 14 0 31039.94 32743.79 2314.94 o 1 14 0 95.05 198.77 64.95 o 2 14 0 15472.65 15376.59 792.91 o 3 14 0 244.88 267.90 71.36 o 4 14 0 18353.58 18537.28 937.77 o 5 14 0 579.89 414.75 83.08 o 6 14 0 1520.81 1969.05 231.75 o 7 14 0 0.91 23.63 109.53 o 8 14 0 23567.58 23847.33 1551.12 o 9 14 0 1438.15 1700.30 255.44 o 10 14 0 544.34 179.77 165.81 o 11 14 0 1653.52 1578.69 270.79 o 12 14 0 808.52 830.26 238.95 o 13 14 0 1236.07 843.57 265.61 o 14 14 0 436.93 716.76 278.47 o 15 14 0 2236.57 1864.58 448.21 o 1 15 0 2540.23 2725.09 199.18 o 2 15 0 36.24 91.45 71.55 o 3 15 0 870.55 515.68 124.92 o 4 15 0 126.65 152.02 78.66 o 5 15 0 9102.88 9427.99 529.83 o 6 15 0 47.97 -54.34 99.17 o 7 15 0 545.07 418.25 144.89 o 8 15 0 53.87 45.33 139.51 o 9 15 0 308.25 276.50 179.22 o 10 15 0 11.09 92.72 163.29 o 11 15 0 245.10 119.72 206.60 o 12 15 0 102.53 41.79 207.55 o 13 15 0 886.16 554.09 245.68 o 14 15 0 98.40 -41.64 251.17 o 15 15 0 89.91 100.47 325.03 o 0 16 0 19082.86 18593.22 1733.51 o 1 16 0 136.31 266.10 88.62 o 2 16 0 815.91 828.29 120.11 o 3 16 0 0.10 -53.81 76.16 o 4 16 0 31650.66 31882.89 1771.18 o 5 16 0 894.74 863.94 123.04 o 6 16 0 1801.30 1544.13 214.12 o 7 16 0 66.16 0.54 123.42 o 8 16 0 3948.89 4322.58 437.49 o 9 16 0 666.03 307.14 193.59 o 10 16 0 59.49 135.91 192.26 o 11 16 0 142.41 -24.74 210.92 o 12 16 0 1744.67 1814.89 324.21 o 13 16 0 59.26 -234.94 239.41 o 14 16 0 198.87 135.57 287.69 o 1 17 0 1601.75 1742.56 195.06 o 2 17 0 154.58 215.50 104.57 o 3 17 0 1051.51 1077.07 199.44 o 4 17 0 34.05 84.50 93.87 o 5 17 0 8394.59 8614.83 500.03 o 6 17 0 589.13 482.93 147.75 o 7 17 0 53.35 -89.90 159.13 o 8 17 0 215.62 52.98 170.36 o 9 17 0 11232.05 13443.50 1017.70 o 10 17 0 9.78 6.67 202.57 o 11 17 0 4449.12 3956.85 453.85 o 12 17 0 6.74 -200.96 222.67 o 13 17 0 6963.64 10419.41 1241.52 o 14 17 0 1.57 -245.03 293.40 o 0 18 0 26165.34 28361.38 2376.29 o 1 18 0 72.70 15.24 111.38 o 2 18 0 1496.42 934.43 225.35 o 3 18 0 81.47 8.25 114.56 o 4 18 0 1814.14 1779.67 194.63 o 5 18 0 56.09 -65.26 114.03 o 6 18 0 134.22 -8.42 154.18 o 7 18 0 150.25 98.26 173.67 o 8 18 0 3479.90 3152.17 382.32 o 9 18 0 145.13 148.59 209.10 o 10 18 0 3131.16 2653.82 376.55 o 11 18 0 110.73 19.24 237.26 o 12 18 0 4862.39 5651.97 605.88 o 13 18 0 324.65 -48.81 319.25 o 1 19 0 6732.13 7374.36 564.82 o 2 19 0 84.09 -0.36 131.57 o 3 19 0 7071.58 6318.26 509.68 o 4 19 0 764.47 410.40 272.48 o 5 19 0 23681.00 25613.02 2543.90 o 6 19 0 27.01 -33.41 194.79 o 7 19 0 15633.91 17120.32 1332.48 o 8 19 0 1.45 -89.96 187.89 o 9 19 0 5176.34 5104.46 530.30 o 10 19 0 83.75 8.91 238.10 o 11 19 0 4014.68 3995.27 589.74 o 12 19 0 1012.14 678.12 326.02 o 0 20 0 5029.71 4741.72 604.75 o 1 20 0 86.85 22.96 147.53 o 2 20 0 21474.12 22436.47 2567.33 o 3 20 0 545.13 519.55 180.59 o 4 20 0 642.00 553.24 277.10 o 5 20 0 351.19 102.66 257.23 o 6 20 0 1816.36 2458.89 483.92 o 7 20 0 755.44 920.70 321.61 o 8 20 0 3223.87 2867.05 456.69 o 9 20 0 54.76 -149.21 229.42 o 10 20 0 55.04 132.93 249.92 o 11 20 0 588.47 166.24 302.05 o 1 21 0 8225.90 9100.78 829.13 o 2 21 0 0.11 -41.19 158.57 o 3 21 0 10336.57 11889.94 883.15 o 4 21 0 782.92 624.15 216.92 o 5 21 0 5121.07 5410.41 764.67 o 6 21 0 24.94 495.96 321.49 o 7 21 0 3616.26 3659.00 1428.77 o 8 21 0 1314.47 1220.17 436.72 o 9 21 0 2727.80 2732.82 565.70 o 10 21 0 13.87 293.75 376.75 o 0 22 0 23520.64 32782.91 3587.67 o 1 22 0 158.74 98.96 182.06 o 2 22 0 1573.96 2441.97 454.93 o 3 22 0 485.44 308.99 208.67 o 4 22 0 15714.98 15666.19 1698.28 o 5 22 0 288.81 433.38 304.49 o 6 22 0 1001.91 558.65 355.14 o 7 22 0 0.07 623.10 368.99 o 8 22 0 3849.93 3889.93 786.52 o 9 22 0 756.42 719.43 539.28 o 1 23 0 216.25 230.45 222.01 o 2 23 0 42.05 299.62 213.55 o 3 23 0 267.04 623.54 258.59 o 4 23 0 48.08 -134.40 295.02 o 5 23 0 2209.65 1328.89 445.93 o 6 23 0 20.35 -174.24 332.09 o 7 23 0 3.64 -219.52 403.36 o 0 24 0 271.72 355.73 337.70 o 1 24 0 27.83 249.93 225.14 o 2 24 0 464.97 407.70 258.46 o 3 24 0 5.94 256.73 393.36 o 4 24 0 2974.54 2731.48 652.60 o 5 24 0 68.22 -38.65 535.94 o 6 24 0 349.01 1191.74 870.65 o 1 25 0 92.89 136.92 266.91 o 2 25 0 0.06 -305.93 305.93 o -18 1 1 2146.88 2009.99 317.75 o -17 1 1 408.86 178.62 189.98 o -16 1 1 2124.87 2114.65 271.42 o -15 1 1 87.03 167.08 140.01 o -14 1 1 6184.42 6525.82 523.50 o -13 1 1 12320.73 11798.56 840.72 o -12 1 1 280.21 155.11 109.33 o -11 1 1 22.88 77.49 75.88 o -10 1 1 10143.92 10013.66 548.50 o -9 1 1 114767.23 110336.41 6246.16 o -8 1 1 2126.61 2641.15 185.55 o -7 1 1 5089.47 5480.47 252.25 o -6 1 1 32.49 45.79 28.25 o -5 1 1 6816.40 4068.02 207.12 o -4 1 1 3012.02 3128.37 144.26 o -3 1 1 36501.56 37138.65 1935.69 o -2 1 1 329.59 190.81 28.50 o -1 1 1 82624.85 62454.88 5765.99 o 1 1 1 134533.55 82978.91 15041.78 o 2 1 1 64.88 58.14 14.24 o 3 1 1 35751.31 34908.86 1727.75 o 4 1 1 3404.90 3460.43 165.80 o 5 1 1 36054.82 34125.55 1742.32 o 6 1 1 441.69 461.05 64.85 o 7 1 1 32311.38 31002.50 1528.05 o 8 1 1 40.78 59.57 45.49 o 9 1 1 1353.83 1316.47 120.31 o 10 1 1 326.82 289.24 70.59 o 11 1 1 13682.95 12626.28 763.24 o 12 1 1 5809.89 6193.30 622.63 o 13 1 1 2065.30 1723.11 295.66 o 14 1 1 646.49 660.43 176.87 o 15 1 1 4653.77 5001.07 435.55 o 16 1 1 4773.57 5610.03 494.04 o 17 1 1 534.59 467.50 211.81 o 18 1 1 0.15 100.63 200.95 o -18 2 1 4535.44 5462.75 616.33 o -17 2 1 179.86 -33.32 185.23 o -16 2 1 6626.74 7398.54 611.37 o -15 2 1 36.44 211.68 147.63 o -14 2 1 29080.35 25657.72 1709.23 o -13 2 1 3582.00 3480.88 420.44 o -12 2 1 4084.54 3990.83 383.81 o -11 2 1 40.28 -43.84 69.94 o -10 2 1 86970.51 73392.63 4122.83 o -9 2 1 15843.51 17921.22 882.51 o -8 2 1 12457.75 12284.67 621.62 o -7 2 1 301.61 213.43 59.39 o -6 2 1 67.52 81.10 35.21 o -5 2 1 1955.35 1941.25 166.76 o -4 2 1 278548.97 277384.31 16263.03 o -3 2 1 427.68 293.89 41.36 o -2 2 1 61114.71 64421.63 3812.16 o -1 2 1 443.57 321.71 28.92 o 0 2 1 491780.19 580170.88 38415.02 o 1 2 1 258.69 302.14 33.37 o 2 2 1 14461.44 15444.69 655.09 o 3 2 1 842.20 841.51 48.47 o 4 2 1 15795.28 15819.38 739.35 o 5 2 1 1755.37 1689.15 101.29 o 6 2 1 9290.62 9799.73 490.28 o 7 2 1 1441.78 1703.74 111.11 o 8 2 1 10258.77 9366.16 511.47 o 9 2 1 682.55 532.65 77.69 o 10 2 1 1557.80 1354.57 134.45 o 11 2 1 406.55 258.37 88.21 o 12 2 1 9616.26 12085.95 995.16 o 13 2 1 1084.91 947.05 170.29 o 14 2 1 0.03 105.72 133.36 o 15 2 1 276.66 296.79 156.38 o 16 2 1 559.03 419.40 195.18 o 17 2 1 1005.85 912.83 284.01 o 18 2 1 57.64 -48.45 205.08 o -18 3 1 11.68 349.24 365.39 o -17 3 1 1725.70 1506.77 338.84 o -16 3 1 4.39 73.54 166.60 o -15 3 1 7917.72 7477.05 599.40 o -14 3 1 845.82 560.29 195.78 o -13 3 1 404.86 371.42 126.31 o 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