# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' mbs187 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 342.94 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7647 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2431 _cell_length_b 10.4949 _cell_length_c 16.6533 _cell_angle_alpha 97.186 _cell_angle_beta 103.552 _cell_angle_gamma 101.438 _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 2 0 0 6223.00 7799.69 242.49 o 3 0 0 52696.53 57678.36 1584.97 o 4 0 0 33981.74 36575.04 1133.94 o 5 0 0 250.78 271.47 12.23 o 6 0 0 5432.96 5718.38 252.27 o 7 0 0 9423.26 10834.04 262.63 o 8 0 0 1959.56 2206.16 163.93 o 9 0 0 453.97 537.88 38.52 o 10 0 0 264.32 313.31 46.67 o 11 0 0 1371.62 1461.11 79.48 o 12 0 0 2921.57 3251.03 140.30 o -12 1 0 512.82 721.61 263.31 o -11 1 0 4520.55 4574.82 261.87 o -10 1 0 30.90 115.52 42.25 o -9 1 0 1822.88 2019.57 184.23 o -8 1 0 28779.35 29128.55 979.10 o -7 1 0 1683.54 1763.01 107.49 o -6 1 0 56.37 95.08 59.46 o -5 1 0 46845.44 54590.33 1684.50 o -4 1 0 32486.88 37220.13 1049.02 o -3 1 0 1854.02 2066.82 86.27 o -2 1 0 20446.07 20271.16 322.47 o 1 1 0 1873.08 2193.24 69.80 o 2 1 0 31344.53 34822.89 1046.61 o 3 1 0 8623.15 9950.02 421.16 o 4 1 0 23335.44 26472.86 530.00 o 5 1 0 215.25 292.16 29.80 o 6 1 0 659.53 593.81 27.00 o 7 1 0 13905.03 14159.75 362.34 o 8 1 0 6970.67 6996.79 193.81 o 9 1 0 1339.05 1589.24 565.58 o 10 1 0 10106.89 10673.92 315.94 o 11 1 0 4465.51 4848.35 460.40 o 12 1 0 11.83 -48.25 68.35 o -12 2 0 2648.12 3003.75 253.45 o -11 2 0 13.01 74.39 205.09 o -10 2 0 7749.56 7537.67 363.25 o -9 2 0 20927.76 20474.29 1051.71 o -8 2 0 540.34 551.54 85.14 o -7 2 0 544.94 493.05 26.28 o -6 2 0 26914.83 27335.90 787.90 o -5 2 0 570.57 739.01 30.78 o -4 2 0 32257.36 27647.74 685.59 o -3 2 0 19951.01 20270.87 659.68 o -2 2 0 10045.97 12124.16 194.75 o -1 2 0 36077.68 28070.80 1423.75 o 0 2 0 20504.24 15701.53 644.65 o 1 2 0 18088.05 17938.98 408.59 o 2 2 0 67100.83 67393.51 1715.46 o 3 2 0 45856.29 41878.61 1409.65 o 4 2 0 865.68 724.36 57.99 o 5 2 0 11737.01 11726.27 464.01 o 6 2 0 18592.47 18326.56 441.04 o 7 2 0 1281.93 1310.24 74.89 o 8 2 0 1853.80 1828.80 59.72 o 9 2 0 17660.83 17102.10 613.85 o 10 2 0 980.01 741.88 189.86 o 11 2 0 249.54 191.37 140.14 o -12 3 0 1339.64 1566.68 124.15 o -11 3 0 1214.43 1149.10 63.61 o -10 3 0 1529.40 1646.22 368.97 o -9 3 0 9579.38 9219.02 296.01 o -8 3 0 3122.04 3054.99 127.05 o -7 3 0 4863.12 4879.42 142.03 o -6 3 0 25579.12 24157.00 874.37 o -5 3 0 32981.25 34526.74 1069.64 o -4 3 0 6890.96 7793.94 198.45 o -3 3 0 11935.95 13162.66 235.42 o -2 3 0 96660.11 96101.43 2789.37 o -1 3 0 3418.24 2515.72 77.00 o 0 3 0 9320.47 8381.14 195.08 o 1 3 0 17118.66 13721.89 257.50 o 2 3 0 7016.82 7367.92 211.16 o 3 3 0 263.59 341.21 21.74 o 4 3 0 9893.57 9212.49 328.98 o 5 3 0 1745.57 1829.52 75.37 o 6 3 0 2954.66 3118.91 100.06 o 7 3 0 17.22 63.50 40.63 o 8 3 0 64.86 92.00 24.36 o 9 3 0 3396.89 3363.18 214.90 o 10 3 0 3572.04 3494.82 126.31 o 11 3 0 182.32 230.14 98.98 o -12 4 0 514.41 592.04 128.99 o -11 4 0 2993.37 3269.21 211.15 o -10 4 0 20785.64 21208.71 567.42 o -9 4 0 125.98 213.74 49.46 o -8 4 0 479.10 579.33 47.79 o -7 4 0 38265.63 42399.64 1354.93 o -6 4 0 17688.67 17837.24 660.08 o -5 4 0 2238.15 2411.59 85.90 o -4 4 0 17147.48 18951.30 736.48 o -3 4 0 15278.77 13732.66 693.72 o -2 4 0 8109.19 7340.20 177.57 o -1 4 0 200.74 252.01 32.09 o 0 4 0 23929.88 19378.71 950.67 o 1 4 0 1257.27 979.60 57.61 o 2 4 0 9408.63 9678.24 243.44 o 3 4 0 546.62 543.43 43.60 o 4 4 0 5121.84 4898.09 104.67 o 5 4 0 17573.97 17936.27 464.88 o 6 4 0 381.68 467.52 36.75 o 7 4 0 1530.44 1709.15 64.24 o 8 4 0 14684.04 14705.33 648.84 o 9 4 0 2255.62 2312.71 220.78 o 10 4 0 659.73 623.08 62.03 o 11 4 0 4319.81 3660.37 313.40 o -12 5 0 4837.21 4850.93 498.64 o -11 5 0 10624.50 11616.10 855.06 o -10 5 0 1188.43 1443.64 123.72 o -9 5 0 33.22 78.30 18.97 o -8 5 0 12753.58 13603.01 441.41 o -7 5 0 1430.70 1463.90 39.34 o -6 5 0 14433.80 14648.47 279.11 o -5 5 0 2971.73 3060.90 106.03 o -4 5 0 545.05 654.69 23.06 o -3 5 0 21075.79 18161.13 409.59 o -2 5 0 6236.97 6025.14 249.70 o -1 5 0 4587.83 4486.32 246.15 o 0 5 0 18774.28 17228.82 901.87 o 1 5 0 7646.47 6959.65 231.69 o 2 5 0 3540.00 3231.48 188.04 o 3 5 0 15597.43 14341.18 231.38 o 4 5 0 18141.55 17167.08 267.48 o 5 5 0 299.06 403.70 47.71 o 6 5 0 1623.50 1712.12 56.49 o 7 5 0 11083.61 10949.72 734.74 o 8 5 0 52.76 71.38 94.26 o 9 5 0 43.84 118.28 77.12 o 10 5 0 2416.12 2276.96 368.49 o -12 6 0 407.15 389.00 122.28 o -11 6 0 11792.73 13719.53 1084.65 o -10 6 0 326.37 296.61 78.35 o -9 6 0 839.74 761.32 72.17 o -8 6 0 17530.97 17738.23 528.21 o -7 6 0 16769.62 15602.08 477.74 o -6 6 0 174.65 181.31 26.26 o -5 6 0 11779.85 11669.28 322.75 o -4 6 0 27119.69 24168.92 787.01 o -3 6 0 295.67 303.89 40.86 o -2 6 0 9312.12 8900.16 448.08 o -1 6 0 18533.21 18233.29 748.41 o 0 6 0 387.48 441.12 52.38 o 1 6 0 1401.04 1570.29 101.33 o 2 6 0 15361.88 14231.67 705.48 o 3 6 0 2743.68 2452.51 95.74 o 4 6 0 3293.17 2967.82 88.20 o 5 6 0 28.37 67.01 26.86 o 6 6 0 1167.52 1141.24 54.97 o 7 6 0 9433.46 7844.19 494.58 o 8 6 0 2978.49 2689.45 136.26 o 9 6 0 1390.70 1469.93 231.37 o -12 7 0 11481.62 8487.90 814.10 o -11 7 0 43.55 78.70 105.28 o -10 7 0 35.61 68.21 29.21 o -9 7 0 12782.08 12872.40 355.18 o -8 7 0 3656.78 3286.60 131.52 o -7 7 0 14.07 34.32 21.12 o -6 7 0 7761.60 8221.53 296.45 o -5 7 0 1605.14 1644.76 104.11 o -4 7 0 2639.98 2313.60 197.82 o -3 7 0 23.86 36.63 19.85 o -2 7 0 2258.97 2301.87 78.10 o -1 7 0 4008.29 4055.48 179.31 o 0 7 0 861.66 792.99 65.95 o 1 7 0 55.54 92.14 19.49 o 2 7 0 11148.21 11000.60 342.36 o 3 7 0 21398.88 21421.79 432.61 o 4 7 0 328.80 383.49 36.64 o 5 7 0 541.59 647.17 100.81 o 6 7 0 16193.59 16896.72 984.26 o 7 7 0 1680.04 1942.87 149.77 o 8 7 0 1.18 -24.36 65.30 o -11 8 0 121.84 145.50 87.99 o -10 8 0 3507.30 3768.10 225.25 o -9 8 0 3474.06 3634.52 109.41 o -8 8 0 2619.29 2701.09 141.36 o -7 8 0 1078.47 1176.42 47.04 o -6 8 0 781.55 886.40 56.39 o -5 8 0 12752.23 13553.21 319.83 o -4 8 0 3804.46 4299.77 133.97 o -3 8 0 2340.51 2314.93 108.59 o -2 8 0 25995.88 29210.23 701.49 o -1 8 0 3174.10 2460.15 326.75 o 0 8 0 25.36 39.43 37.83 o 1 8 0 19610.81 20366.45 496.94 o 2 8 0 15846.78 15404.34 378.33 o 3 8 0 1446.48 1428.55 49.46 o 4 8 0 2532.74 2662.06 133.94 o 5 8 0 8508.09 8865.07 530.50 o 6 8 0 732.09 743.83 69.26 o 7 8 0 945.69 751.24 92.32 o 8 8 0 2484.50 1884.93 271.77 o -11 9 0 15.37 63.59 58.59 o -10 9 0 6617.25 6302.52 325.41 o -9 9 0 2625.99 2749.66 122.94 o -8 9 0 974.18 1095.74 74.75 o -7 9 0 11346.15 12176.01 287.94 o -6 9 0 9955.47 11069.11 240.42 o -5 9 0 61.55 97.98 34.28 o -4 9 0 4017.34 4322.53 315.23 o -3 9 0 7610.36 7930.05 395.42 o -2 9 0 178.79 187.64 51.60 o -1 9 0 2221.55 2199.75 117.88 o 0 9 0 7869.83 9084.50 454.56 o 1 9 0 10.20 55.27 40.01 o 2 9 0 6419.78 6521.23 145.24 o 3 9 0 508.72 615.90 64.04 o 4 9 0 94.46 273.84 56.49 o 5 9 0 12107.64 13444.49 1015.05 o 6 9 0 2468.94 2479.42 228.34 o 7 9 0 198.31 155.01 83.95 o -10 10 0 5.04 47.13 43.71 o -9 10 0 22.85 42.37 53.90 o -8 10 0 7239.57 8135.43 217.55 o -7 10 0 304.17 451.09 168.07 o -6 10 0 3274.01 3828.28 125.98 o -5 10 0 59.42 107.40 41.80 o -4 10 0 104.31 99.12 43.90 o -3 10 0 11159.03 12838.19 613.85 o -2 10 0 3301.76 3704.53 255.15 o -1 10 0 1193.93 1295.86 92.78 o 0 10 0 11777.23 13291.12 395.29 o 1 10 0 17081.08 19543.18 970.11 o 2 10 0 140.54 136.93 33.65 o 3 10 0 1450.10 1414.00 63.31 o 4 10 0 12077.34 13299.19 950.04 o 5 10 0 467.40 415.54 64.99 o 6 10 0 117.31 12.79 76.48 o -9 11 0 110.07 120.02 84.27 o -8 11 0 3048.83 3133.73 128.22 o -7 11 0 3501.74 3455.84 140.49 o -6 11 0 368.63 451.47 53.96 o -5 11 0 3771.25 3962.85 335.60 o -4 11 0 25758.39 29470.85 1633.34 o -3 11 0 1755.13 1894.50 78.97 o -2 11 0 4.76 89.45 45.59 o -1 11 0 11093.10 13626.90 382.57 o 0 11 0 4623.33 5035.73 381.31 o 1 11 0 835.86 1181.40 90.88 o 2 11 0 4300.56 4613.96 119.22 o 3 11 0 4415.27 4284.14 407.66 o 4 11 0 1406.58 1484.04 146.51 o -8 12 0 5552.34 4897.25 244.09 o -7 12 0 28.65 36.21 58.43 o -6 12 0 3169.75 3586.63 261.87 o -5 12 0 8487.11 8857.62 308.66 o -4 12 0 43.20 63.36 43.93 o -3 12 0 56.92 88.56 63.03 o -2 12 0 6941.54 8131.41 415.95 o -1 12 0 1170.17 1361.62 98.95 o 0 12 0 5371.94 5919.69 215.57 o 1 12 0 1855.01 1962.27 121.22 o 2 12 0 141.40 216.46 61.81 o 3 12 0 10329.57 10753.29 344.75 o -6 13 0 14.55 200.77 115.08 o -5 13 0 9341.47 10743.20 421.13 o -4 13 0 31.99 66.85 51.31 o -3 13 0 178.08 301.80 85.56 o -2 13 0 8106.99 8951.93 277.42 o -1 13 0 5656.71 5923.68 196.72 o 0 13 0 25.95 40.56 249.56 o 0 -13 1 13668.82 15010.65 493.38 o 1 -13 1 143.95 96.00 65.60 o 2 -13 1 636.95 642.98 80.81 o 3 -13 1 8419.52 9041.10 257.16 o 4 -13 1 1087.75 1155.91 76.66 o 5 -13 1 83.58 77.40 97.62 o 6 -13 1 6000.23 6227.43 257.12 o -3 -12 1 150.05 154.32 64.65 o -2 -12 1 5417.32 6034.98 183.92 o -1 -12 1 9138.71 10361.30 330.98 o 0 -12 1 339.04 339.39 84.46 o 1 -12 1 1785.32 1976.87 171.75 o 2 -12 1 6613.01 7123.58 223.33 o 3 -12 1 543.36 695.33 96.48 o 4 -12 1 182.34 213.38 46.30 o 5 -12 1 3590.15 3933.83 132.84 o 6 -12 1 41.15 93.25 45.40 o 7 -12 1 3431.30 4071.10 268.10 o 8 -12 1 76.85 36.73 80.80 o -5 -11 1 73.82 142.67 71.62 o -4 -11 1 1177.73 1249.08 110.89 o -3 -11 1 6076.60 6402.13 221.17 o -2 -11 1 0.16 -10.93 67.21 o -1 -11 1 4272.67 4917.82 261.98 o 0 -11 1 265.87 268.79 46.38 o 1 -11 1 108.82 172.49 54.78 o 2 -11 1 8443.33 9169.78 322.48 o 3 -11 1 2057.43 2315.28 81.52 o 4 -11 1 390.52 570.84 68.26 o 5 -11 1 8283.61 8446.24 432.06 o 6 -11 1 3948.70 4134.07 326.89 o 7 -11 1 81.61 132.59 66.85 o 8 -11 1 3059.33 3070.21 133.68 o 9 -11 1 11643.01 12371.44 653.76 o -6 -10 1 6989.43 6536.72 407.66 o -5 -10 1 1698.22 1927.54 104.97 o -4 -10 1 1774.04 1663.32 101.37 o -3 -10 1 3404.71 3583.19 198.19 o -2 -10 1 13975.31 15811.67 407.47 o -1 -10 1 911.21 1186.50 72.37 o 0 -10 1 3798.54 4134.78 160.56 o 1 -10 1 15066.78 15439.59 870.82 o 2 -10 1 430.80 610.37 47.86 o 3 -10 1 449.58 565.84 46.81 o 4 -10 1 13062.06 13554.80 820.59 o 5 -10 1 2358.83 2634.21 155.93 o 6 -10 1 548.65 666.28 53.83 o 7 -10 1 1643.48 1832.09 172.14 o 8 -10 1 1450.28 1567.49 168.05 o 9 -10 1 2024.32 2479.73 175.32 o 10 -10 1 54.29 -50.27 85.10 o -7 -9 1 12754.81 12111.82 915.71 o -6 -9 1 973.04 1019.68 82.50 o -5 -9 1 152.57 49.66 57.14 o -4 -9 1 10261.78 9614.49 320.77 o -3 -9 1 2827.65 3004.33 157.94 o -2 -9 1 748.59 765.80 56.12 o -1 -9 1 5945.89 6931.87 219.09 o 0 -9 1 4354.11 4878.89 171.55 o 1 -9 1 2502.42 2964.03 88.35 o 2 -9 1 137.15 172.00 70.82 o 3 -9 1 1125.43 1258.40 74.92 o 4 -9 1 6059.81 6633.63 257.88 o 5 -9 1 12038.24 13327.04 343.50 o 6 -9 1 724.69 707.09 59.90 o 7 -9 1 1972.72 2171.82 81.28 o 8 -9 1 14842.44 15958.87 366.05 o 9 -9 1 901.09 1044.81 89.29 o 10 -9 1 66.65 150.25 44.95 o 11 -9 1 8532.61 7637.02 528.72 o -8 -8 1 5591.63 4552.17 225.93 o -7 -8 1 37.93 76.43 68.37 o -6 -8 1 25.16 -3.08 51.19 o -5 -8 1 3153.60 3503.22 146.75 o -4 -8 1 1528.56 1434.33 117.81 o -3 -8 1 3425.07 3257.47 143.12 o -2 -8 1 177.67 194.05 41.70 o -1 -8 1 525.41 464.11 35.59 o 0 -8 1 12202.43 13277.92 395.46 o 1 -8 1 937.39 1156.63 76.00 o 2 -8 1 750.89 507.37 61.49 o 3 -8 1 30383.49 31823.70 731.18 o 4 -8 1 10736.56 11391.50 341.11 o 5 -8 1 1744.01 1954.66 87.40 o 6 -8 1 4315.20 4849.51 120.49 o 7 -8 1 19718.88 21097.15 425.09 o 8 -8 1 57.31 129.68 40.62 o 9 -8 1 429.76 406.49 47.46 o 10 -8 1 8853.55 8509.33 419.48 o 11 -8 1 333.57 -8.14 315.84 o -9 -7 1 3.74 -24.48 117.52 o -8 -7 1 7536.51 6132.31 894.89 o -7 -7 1 1221.84 983.36 132.21 o -6 -7 1 18.75 128.96 72.57 o -5 -7 1 14969.08 15461.07 923.05 o -4 -7 1 9072.07 8249.64 382.10 o -3 -7 1 118.70 91.79 18.93 o -2 -7 1 19822.12 20290.98 617.06 o -1 -7 1 17582.23 17425.45 479.92 o 0 -7 1 25.28 47.96 19.72 o 1 -7 1 2620.72 2885.96 108.29 o 2 -7 1 31635.52 34847.95 870.33 o 3 -7 1 2222.85 1364.75 157.20 o 4 -7 1 674.06 809.20 79.93 o 5 -7 1 5832.64 5662.63 251.11 o 6 -7 1 1068.49 1050.12 50.96 o 7 -7 1 15291.60 14491.06 682.38 o 8 -7 1 33.98 88.97 22.14 o 9 -7 1 2329.83 2504.28 191.70 o 10 -7 1 9000.00 8280.51 390.70 o 11 -7 1 5310.52 5430.43 271.78 o 12 -7 1 45.56 109.31 208.11 o -10 -6 1 859.57 891.22 288.91 o -9 -6 1 4488.22 4917.77 668.42 o -8 -6 1 1042.76 916.04 81.13 o -7 -6 1 4434.80 4107.92 167.69 o -6 -6 1 15747.90 14583.24 625.87 o -5 -6 1 1979.01 1737.40 144.85 o -4 -6 1 236.92 241.22 23.18 o -3 -6 1 7023.44 6156.24 201.61 o -2 -6 1 6348.46 6035.23 282.50 o -1 -6 1 2072.08 2040.77 115.45 o 0 -6 1 25.06 74.90 16.22 o 1 -6 1 4317.42 4032.96 266.11 o 2 -6 1 16612.93 17179.10 640.36 o 3 -6 1 19009.19 18924.87 622.30 o 4 -6 1 2346.08 2100.21 85.69 o 5 -6 1 12412.11 11855.29 186.24 o 6 -6 1 37649.16 34129.16 627.78 o 7 -6 1 98.41 108.35 16.55 o 8 -6 1 64.38 72.66 16.51 o 9 -6 1 21646.20 21361.53 670.95 o 10 -6 1 2046.91 2124.96 200.77 o 11 -6 1 131.70 143.56 62.27 o 12 -6 1 6111.98 5554.74 697.54 o -10 -5 1 2049.75 2290.57 120.81 o -9 -5 1 374.61 322.50 99.10 o -8 -5 1 724.06 689.74 51.06 o -7 -5 1 3104.48 2877.81 152.14 o -6 -5 1 1739.09 1693.66 74.63 o -5 -5 1 2322.83 2201.41 68.41 o -4 -5 1 1321.64 1471.19 52.28 o -3 -5 1 5924.52 5504.38 126.30 o -2 -5 1 43816.94 41780.17 820.41 o -1 -5 1 324.21 510.47 32.37 o 0 -5 1 1292.41 923.45 51.46 o 1 -5 1 57456.38 53416.75 1792.43 o 2 -5 1 23799.07 21510.28 492.64 o 3 -5 1 386.77 395.22 40.35 o 4 -5 1 25659.79 22487.16 935.69 o 5 -5 1 22636.87 20781.29 547.66 o 6 -5 1 538.15 543.28 35.19 o 7 -5 1 9269.01 9242.81 290.59 o 8 -5 1 10527.18 10221.42 370.02 o 9 -5 1 2015.98 1831.61 71.24 o 10 -5 1 938.85 931.52 60.20 o 11 -5 1 3497.11 3569.22 125.81 o 12 -5 1 398.47 397.21 161.50 o -11 -4 1 200.66 100.93 129.51 o -10 -4 1 4804.65 4380.04 306.40 o -9 -4 1 620.78 757.92 71.24 o -8 -4 1 3013.51 3107.91 81.54 o -7 -4 1 16395.69 15605.42 302.70 o -6 -4 1 4992.53 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