# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_Ia _shelx_title ' mo35a in P -1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 246.23 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.7547 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.1393 _cell_length_b 6.3860 _cell_length_c 12.0050 _cell_angle_alpha 81.750 _cell_angle_beta 85.760 _cell_angle_gamma 86.180 _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 7689.57 7510.39 188.54 o 2 0 0 410.15 420.98 78.54 o 3 0 0 321.01 340.46 78.40 o 4 0 0 6728.93 7124.61 168.60 o 5 0 0 628.11 646.91 79.50 o 6 0 0 28975.46 29934.18 315.06 o 7 0 0 1274.82 1217.06 117.68 o 8 0 0 42.66 160.93 179.03 o -7 1 0 2904.11 2953.24 132.54 o -6 1 0 439.56 415.68 104.16 o -5 1 0 152.66 86.73 76.76 o -4 1 0 1505.59 1465.90 77.68 o -3 1 0 504.22 575.71 90.27 o -2 1 0 13074.21 14149.00 213.50 o -1 1 0 5799.96 5913.24 190.58 o 0 1 0 2933.06 2853.62 148.89 o 1 1 0 357.20 349.15 107.95 o 2 1 0 1876.42 2194.51 109.77 o 3 1 0 947.74 1058.76 83.33 o 4 1 0 5644.32 5369.14 232.38 o 5 1 0 50.58 68.62 84.87 o 6 1 0 9.86 -75.42 106.08 o 7 1 0 363.99 395.57 141.13 o 8 1 0 21.38 3.85 203.65 o -7 2 0 1035.70 1081.47 143.57 o -6 2 0 11889.05 11966.48 198.66 o -5 2 0 5905.20 5996.19 107.71 o -4 2 0 716.71 662.61 83.29 o -3 2 0 411.14 394.18 56.44 o -2 2 0 10346.88 10073.80 361.03 o -1 2 0 21026.37 20180.05 1190.16 o 0 2 0 55202.43 56065.95 3383.68 o 1 2 0 8969.99 9158.00 207.34 o 2 2 0 2324.13 2543.06 100.32 o 3 2 0 2899.67 2927.23 99.35 o 4 2 0 11214.40 12172.77 223.65 o 5 2 0 13715.47 13541.42 192.43 o 6 2 0 5056.44 4863.21 169.39 o 7 2 0 1343.88 1493.44 128.76 o -7 3 0 2319.86 2080.12 160.33 o -6 3 0 2301.79 2503.38 151.91 o -5 3 0 7.29 -1.90 87.92 o -4 3 0 2468.11 2329.85 97.39 o -3 3 0 7983.03 8512.89 326.24 o -2 3 0 79.19 66.95 74.17 o -1 3 0 4132.85 4269.31 186.65 o 0 3 0 4861.27 5619.29 124.77 o 1 3 0 588.72 658.09 74.47 o 2 3 0 2867.07 3145.35 109.89 o 3 3 0 18637.46 19721.83 491.06 o 4 3 0 0.19 35.94 108.60 o 5 3 0 102.46 9.36 90.98 o 6 3 0 16.20 -15.09 106.86 o 7 3 0 576.37 553.85 150.63 o -6 4 0 2.96 -121.00 121.00 o -5 4 0 727.30 797.72 110.03 o -4 4 0 257.80 195.48 115.27 o -3 4 0 1262.89 1160.70 91.93 o -2 4 0 2602.89 2491.44 89.60 o -1 4 0 27437.91 27392.46 1070.29 o 0 4 0 417.65 462.70 83.94 o 1 4 0 28.91 14.98 80.56 o 2 4 0 41.32 33.49 80.98 o 3 4 0 2995.92 3214.17 126.81 o 4 4 0 594.23 567.07 117.82 o 5 4 0 13802.61 14238.21 335.32 o 6 4 0 429.42 501.16 142.21 o 7 4 0 180.16 337.58 173.21 o -6 5 0 1093.52 851.43 175.98 o -5 5 0 1814.53 1757.50 156.84 o -4 5 0 274.02 271.71 122.14 o -3 5 0 6048.93 6438.45 151.03 o -2 5 0 7744.24 7610.60 260.93 o -1 5 0 978.20 984.09 127.27 o 0 5 0 340.98 382.54 93.20 o 1 5 0 6658.83 6735.35 287.60 o 2 5 0 710.60 710.69 89.19 o 3 5 0 6254.53 6427.95 232.26 o 4 5 0 2808.99 3081.49 146.53 o 5 5 0 2402.16 2236.82 145.59 o 6 5 0 41.41 15.81 179.12 o -5 6 0 17.00 -10.57 163.77 o -4 6 0 1386.59 1455.86 133.99 o -3 6 0 41.08 109.94 109.84 o -2 6 0 288.24 356.44 102.86 o -1 6 0 1045.06 1110.44 107.66 o 0 6 0 980.44 969.27 122.78 o 1 6 0 162.42 130.33 124.67 o 2 6 0 2476.36 2353.26 116.85 o 3 6 0 383.87 414.40 118.18 o 4 6 0 1389.90 1248.30 177.87 o 5 6 0 781.11 611.35 158.38 o -3 7 0 39.41 -31.36 153.60 o -2 7 0 3302.65 3348.56 141.00 o -1 7 0 3426.71 3599.77 144.43 o 0 7 0 1221.59 1111.03 146.34 o 1 7 0 2683.98 2620.68 146.98 o 2 7 0 4399.14 4511.66 208.29 o 3 7 0 571.67 619.15 167.42 o 4 7 0 287.14 165.86 187.93 o -1 8 0 211.28 125.70 189.60 o 0 8 0 69.88 110.90 214.34 o 1 8 0 1629.61 1626.64 203.16 o 2 8 0 249.74 233.15 236.48 o -2 -8 1 2175.34 2293.58 301.21 o -1 -8 1 318.09 368.98 177.37 o 0 -8 1 56.99 62.67 193.29 o 1 -8 1 1393.53 1465.73 158.55 o -4 -7 1 4861.68 4856.67 235.29 o -3 -7 1 4789.33 4951.07 204.95 o -2 -7 1 183.30 43.48 144.85 o -1 -7 1 0.78 98.25 150.83 o 0 -7 1 363.20 312.43 166.94 o 1 -7 1 164.84 173.08 132.20 o 2 -7 1 4373.10 4619.53 358.52 o 3 -7 1 3812.57 3935.00 200.50 o -5 -6 1 676.55 681.62 168.13 o -4 -6 1 721.25 926.40 147.44 o -3 -6 1 68.25 113.05 107.72 o -2 -6 1 1888.92 1826.07 110.25 o -1 -6 1 2168.41 2026.36 143.17 o 0 -6 1 3718.95 3547.73 147.48 o 1 -6 1 842.17 751.12 104.24 o 2 -6 1 2353.61 2226.68 125.26 o 3 -6 1 9.94 44.02 120.16 o 4 -6 1 608.40 556.72 144.77 o 5 -6 1 711.63 788.44 192.19 o -6 -5 1 618.75 536.58 253.32 o -5 -5 1 6490.14 6683.62 287.07 o -4 -5 1 445.73 291.83 123.54 o -3 -5 1 17120.63 17908.73 206.51 o -2 -5 1 1280.04 1351.89 98.47 o -1 -5 1 3538.70 3520.90 221.55 o 0 -5 1 397.10 494.65 112.97 o 1 -5 1 9684.82 10098.82 386.99 o 2 -5 1 4.17 18.28 72.21 o 3 -5 1 6527.17 6359.21 220.67 o 4 -5 1 1678.25 1733.92 126.62 o 5 -5 1 3679.86 3880.47 224.26 o 6 -5 1 0.59 211.60 200.45 o -7 -4 1 95.52 121.56 177.39 o -6 -4 1 7.56 -51.77 135.26 o -5 -4 1 4337.90 4447.22 125.00 o -4 -4 1 173.92 175.48 109.12 o -3 -4 1 573.23 632.51 120.00 o -2 -4 1 981.69 964.40 95.39 o -1 -4 1 688.62 621.44 83.93 o 0 -4 1 855.81 828.93 93.29 o 1 -4 1 7425.87 7209.72 279.89 o 2 -4 1 1912.68 1932.24 102.08 o 3 -4 1 896.14 747.60 85.36 o 4 -4 1 15.52 11.05 102.02 o 5 -4 1 893.87 776.54 127.12 o 6 -4 1 762.18 603.47 124.14 o -7 -3 1 2550.16 2702.00 274.59 o -6 -3 1 1246.43 1157.98 113.89 o -5 -3 1 9967.29 9838.25 183.53 o -4 -3 1 10845.15 11287.10 305.02 o -3 -3 1 3296.94 3740.74 181.67 o -2 -3 1 1.28 30.21 113.74 o -1 -3 1 18671.12 19769.06 753.00 o 0 -3 1 9050.54 9823.05 156.68 o 1 -3 1 19044.93 17271.22 1114.21 o 2 -3 1 19585.92 18802.48 753.47 o 3 -3 1 91.17 165.17 67.52 o 4 -3 1 405.33 317.99 73.05 o 5 -3 1 9175.65 9381.29 125.79 o 6 -3 1 2049.73 2124.14 133.14 o 7 -3 1 1521.27 1281.50 136.94 o -7 -2 1 1817.80 1564.08 141.03 o -6 -2 1 5248.02 5035.76 132.13 o -5 -2 1 68.07 108.48 94.13 o -4 -2 1 2975.69 3051.76 102.35 o -3 -2 1 2136.69 2244.51 85.40 o -2 -2 1 5179.08 5550.43 109.51 o -1 -2 1 9456.80 10413.31 284.67 o 0 -2 1 7114.40 7904.86 377.28 o 1 -2 1 2343.96 2452.73 117.06 o 2 -2 1 13876.71 13260.96 550.95 o 3 -2 1 1044.34 1084.43 64.44 o 4 -2 1 1666.84 1682.27 89.30 o 5 -2 1 2442.30 2445.59 93.65 o 6 -2 1 368.74 338.65 112.23 o 7 -2 1 307.25 297.07 130.79 o -8 -1 1 347.99 660.53 575.10 o -7 -1 1 223.52 62.47 144.30 o -6 -1 1 5530.58 5521.18 200.17 o -5 -1 1 1576.73 1566.99 96.54 o -4 -1 1 20783.88 21495.80 267.59 o -3 -1 1 1493.69 1513.06 83.09 o -2 -1 1 17823.87 19546.14 755.80 o -1 -1 1 1485.63 1637.70 142.10 o 0 -1 1 22144.17 20440.11 878.91 o 1 -1 1 2659.85 2528.51 114.00 o 2 -1 1 18848.65 20022.09 457.78 o 3 -1 1 6760.66 6954.88 162.51 o 4 -1 1 19877.63 19928.15 630.12 o 5 -1 1 635.88 625.29 83.97 o 6 -1 1 3356.59 3411.07 132.67 o 7 -1 1 424.66 453.68 119.92 o -8 0 1 3188.07 1809.41 421.93 o -7 0 1 13.41 -50.57 138.56 o -6 0 1 3743.71 3790.75 139.56 o -5 0 1 3633.81 3476.25 120.64 o -4 0 1 28538.08 28684.55 305.91 o -3 0 1 4342.14 4624.97 101.98 o -2 0 1 10605.24 10637.26 161.30 o -1 0 1 65.98 71.21 113.27 o 1 0 1 755.15 739.67 113.65 o 2 0 1 60626.97 64337.18 873.58 o 3 0 1 4478.85 4605.88 142.48 o 4 0 1 7793.95 8013.36 194.09 o 5 0 1 87.81 38.58 86.52 o 6 0 1 30.69 50.04 111.86 o 7 0 1 784.68 907.30 124.14 o 8 0 1 5695.21 5838.94 286.17 o -7 1 1 2260.77 2173.85 160.32 o -6 1 1 1166.91 1116.39 122.62 o -5 1 1 220.65 236.73 85.29 o -4 1 1 2194.36 2097.51 91.27 o -3 1 1 141.51 182.85 69.84 o -2 1 1 14981.84 16507.01 227.14 o -1 1 1 6018.64 5918.33 205.50 o 0 1 1 10034.42 9213.66 477.84 o 1 1 1 6894.83 6889.42 199.14 o 2 1 1 44.11 46.07 86.16 o 3 1 1 152.36 142.82 73.25 o 4 1 1 9139.88 9424.94 220.53 o 5 1 1 589.26 586.12 83.72 o 6 1 1 792.47 643.77 114.27 o 7 1 1 3137.36 3209.07 151.41 o 8 1 1 949.71 744.26 175.35 o -7 2 1 2248.91 2049.27 129.92 o -6 2 1 1593.60 1503.85 111.35 o -5 2 1 52.62 113.97 87.26 o -4 2 1 12208.35 11967.50 226.62 o -3 2 1 15457.99 14942.75 458.25 o -2 2 1 3955.47 3682.21 165.67 o -1 2 1 8473.19 7947.89 507.25 o 0 2 1 7426.73 7929.33 452.95 o 1 2 1 16995.80 17687.75 544.74 o 2 2 1 9472.69 10014.87 331.74 o 3 2 1 16653.42 17155.53 491.40 o 4 2 1 2329.78 2317.61 131.43 o 5 2 1 2126.38 2187.77 148.26 o 6 2 1 3627.67 3484.86 158.56 o 7 2 1 10193.46 10159.86 182.74 o -7 3 1 473.31 619.70 148.51 o -6 3 1 162.75 209.93 131.42 o -5 3 1 98.29 122.95 103.36 o -4 3 1 0.12 24.67 76.38 o -3 3 1 1109.72 1119.36 95.20 o -2 3 1 3472.98 3487.49 162.42 o -1 3 1 39.31 90.96 71.80 o 0 3 1 2344.24 2762.31 111.88 o 1 3 1 4311.14 4604.65 140.92 o 2 3 1 2782.51 2857.18 112.05 o 3 3 1 5075.87 5474.14 106.74 o 4 3 1 2469.39 2431.82 118.98 o 5 3 1 40.26 52.97 84.79 o 6 3 1 58.47 134.60 138.70 o 7 3 1 949.29 912.26 135.99 o -6 4 1 4820.10 5060.90 172.00 o -5 4 1 6696.56 6795.75 131.21 o -4 4 1 1107.07 970.79 108.43 o -3 4 1 7714.19 8041.71 229.83 o -2 4 1 383.00 325.90 81.00 o -1 4 1 1114.77 1059.28 90.01 o 0 4 1 9805.14 9820.51 450.19 o 1 4 1 33096.33 35001.46 1391.71 o 2 4 1 4670.66 4750.27 213.63 o 3 4 1 8532.07 8821.76 223.11 o 4 4 1 590.18 532.78 104.33 o 5 4 1 130.73 232.11 107.69 o 6 4 1 738.85 617.61 140.58 o 7 4 1 11169.35 11262.81 186.32 o -6 5 1 619.62 443.20 191.58 o -5 5 1 3.17 -41.84 138.02 o -4 5 1 547.73 617.34 114.93 o -3 5 1 620.33 478.94 104.53 o -2 5 1 3886.58 4217.44 108.26 o -1 5 1 481.39 360.12 87.07 o 0 5 1 999.45 1062.60 88.11 o 1 5 1 481.63 373.13 91.75 o 2 5 1 376.33 371.91 93.34 o 3 5 1 283.32 280.63 92.25 o 4 5 1 1406.29 1311.49 113.80 o 5 5 1 234.02 285.78 126.98 o 6 5 1 383.38 444.52 195.50 o -5 6 1 1147.55 1284.29 162.06 o -4 6 1 3901.94 3776.14 141.55 o -3 6 1 627.26 497.03 124.22 o -2 6 1 1000.52 994.51 99.93 o -1 6 1 1632.40 1674.57 115.38 o 0 6 1 531.65 474.49 107.38 o 1 6 1 2196.71 1973.84 130.11 o 2 6 1 8893.93 9696.83 285.26 o 3 6 1 158.34 127.77 113.42 o 4 6 1 759.28 653.27 142.47 o 5 6 1 2641.36 2379.32 156.73 o 6 6 1 2777.86 2453.03 909.54 o -4 7 1 353.68 440.16 251.03 o -3 7 1 5072.73 5559.68 181.21 o -2 7 1 291.39 268.12 121.76 o -1 7 1 268.09 274.48 117.68 o 0 7 1 995.12 1016.39 137.35 o 1 7 1 1032.57 938.32 134.81 o 2 7 1 730.01 754.53 133.55 o 3 7 1 4707.79 4603.84 177.09 o 4 7 1 883.36 874.21 157.18 o -2 8 1 118.77 112.21 366.19 o -1 8 1 599.14 660.57 166.32 o 0 8 1 2379.90 2360.19 173.35 o 1 8 1 1830.60 1676.58 166.78 o 2 8 1 1098.24 1189.82 175.30 o -1 -8 2 3049.64 2978.09 234.76 o 0 -8 2 3537.86 3654.94 218.90 o -4 -7 2 2411.07 2373.83 226.73 o -3 -7 2 810.19 866.15 165.30 o -2 -7 2 766.25 725.19 199.57 o -1 -7 2 4789.78 5034.54 234.06 o 0 -7 2 490.75 427.85 163.08 o 1 -7 2 220.80 230.65 122.46 o 2 -7 2 2135.73 1896.02 156.20 o 3 -7 2 103.97 93.60 159.58 o -5 -6 2 5810.53 5288.63 302.03 o -4 -6 2 66.06 246.94 162.46 o -3 -6 2 359.26 356.62 117.15 o -2 -6 2 1128.18 1078.64 126.13 o -1 -6 2 188.25 293.04 131.84 o 0 -6 2 4887.26 5129.73 163.05 o 1 -6 2 8229.82 8412.23 160.55 o 2 -6 2 39.52 45.32 105.00 o 3 -6 2 266.26 291.79 130.84 o 4 -6 2 3289.85 3311.50 182.07 o 5 -6 2 213.62 110.30 322.12 o -6 -5 2 2.28 59.52 201.93 o -5 -5 2 1716.55 1623.39 168.82 o -4 -5 2 5.30 47.80 150.53 o -3 -5 2 1003.21 947.56 105.10 o -2 -5 2 2.92 -5.41 90.68 o -1 -5 2 19960.02 19899.88 1198.91 o 0 -5 2 189.13 158.91 98.24 o 1 -5 2 443.08 419.02 81.22 o 2 -5 2 82.43 108.26 92.70 o 3 -5 2 1580.57 1587.72 105.76 o 4 -5 2 104.36 5.78 115.86 o 5 -5 2 3947.34 4440.62 200.44 o 6 -5 2 173.14 -123.00 288.23 o -7 -4 2 526.53 349.55 209.56 o -6 -4 2 39.46 44.10 156.31 o -5 -4 2 3363.31 3296.93 152.60 o -4 -4 2 1129.55 1138.42 112.49 o -3 -4 2 248.45 241.50 118.13 o -2 -4 2 4164.23 4360.41 112.07 o -1 -4 2 3693.14 3876.90 136.89 o 0 -4 2 170.09 170.55 108.36 o 1 -4 2 3709.91 3797.07 223.15 o 2 -4 2 464.05 476.22 79.00 o 3 -4 2 1212.33 1204.88 90.67 o 4 -4 2 4926.20 4820.35 160.90 o 5 -4 2 4899.39 5023.39 166.01 o 6 -4 2 617.79 658.22 127.87 o -7 -3 2 4916.20 4998.39 174.96 o -6 -3 2 2338.51 2397.59 132.30 o -5 -3 2 274.81 318.23 113.66 o -4 -3 2 42.20 47.15 88.52 o -3 -3 2 13607.65 14731.29 280.12 o -2 -3 2 24542.41 25732.42 525.38 o -1 -3 2 7434.42 7977.76 462.53 o 0 -3 2 241.14 274.72 87.76 o 1 -3 2 268.35 270.68 74.04 o 2 -3 2 692.46 696.06 86.83 o 3 -3 2 9946.97 9924.99 420.42 o 4 -3 2 14945.72 15629.42 288.10 o 5 -3 2 943.90 847.37 95.62 o 6 -3 2 2.43 -17.25 118.05 o 7 -3 2 437.62 421.55 152.70 o -7 -2 2 337.65 398.77 166.70 o -6 -2 2 778.82 799.62 134.47 o -5 -2 2 1124.28 1119.45 102.63 o -4 -2 2 41.86 76.65 77.09 o -3 -2 2 1037.73 1165.84 85.07 o -2 -2 2 59.03 61.33 89.90 o -1 -2 2 2376.23 2363.73 126.39 o 0 -2 2 4264.56 4405.68 177.43 o 1 -2 2 1060.56 1007.63 84.02 o 2 -2 2 218.81 175.18 65.39 o 3 -2 2 8461.73 8487.16 189.38 o 4 -2 2 299.52 298.62 76.43 o 5 -2 2 2681.33 2538.80 89.31 o 6 -2 2 1323.74 1317.83 113.04 o 7 -2 2 1305.96 1408.20 127.25 o -7 -1 2 211.68 143.72 127.63 o -6 -1 2 1781.97 1772.91 110.18 o -5 -1 2 602.67 631.88 95.89 o -4 -1 2 8475.82 8562.46 358.35 o -3 -1 2 3250.90 3355.80 89.63 o -2 -1 2 47245.95 47503.50 1351.92 o -1 -1 2 4011.90 4093.48 167.57 o 0 -1 2 2.16 47.25 126.05 o 1 -1 2 953.55 1005.10 112.19 o 2 -1 2 11836.81 11993.67 308.82 o 3 -1 2 1.29 -6.37 72.82 o 4 -1 2 24715.18 25022.09 608.12 o 5 -1 2 2784.23 2930.43 95.70 o 6 -1 2 1118.72 1086.57 114.85 o 7 -1 2 133.36 76.43 131.57 o -7 0 2 21.19 49.16 152.99 o -6 0 2 322.30 282.91 117.23 o -5 0 2 1413.98 1371.03 92.72 o -4 0 2 1248.52 1184.32 93.27 o -3 0 2 772.95 839.28 75.86 o -2 0 2 828.21 851.20 94.57 o -1 0 2 1282.78 1378.88 142.18 o 0 0 2 2370.62 1875.05 162.66 o 1 0 2 648.22 702.38 119.98 o 2 0 2 2588.14 2700.16 100.92 o 3 0 2 2338.53 2456.43 88.95 o 4 0 2 0.29 13.64 71.10 o 5 0 2 19.62 0.10 111.06 o 6 0 2 1161.10 1263.67 112.95 o 7 0 2 179.07 190.17 121.30 o 8 0 2 682.55 681.51 189.99 o -7 1 2 3282.70 2931.14 149.52 o -6 1 2 4.37 13.22 107.49 o -5 1 2 136.33 145.70 84.52 o -4 1 2 13065.01 13644.46 369.82 o -3 1 2 14572.75 15331.37 369.72 o -2 1 2 1026.15 893.20 81.22 o -1 1 2 16288.66 15176.70 507.47 o 0 1 2 1018.06 792.65 183.67 o 1 1 2 1112.47 1167.58 125.23 o 2 1 2 26975.39 28074.84 457.23 o 3 1 2 37024.80 39135.18 952.09 o 4 1 2 371.30 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