# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag # data_I _shelx_title ' 1210b10' _shelx_refln_list_code 4 _shelx_F_calc_maximum 650.01 _exptl_crystal_F_000 2960.00 _reflns_d_resolution_high 0.7700 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 27.9894 _cell_length_b 12.3088 _cell_length_c 19.3457 _cell_angle_alpha 90.000 _cell_angle_beta 105.542 _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 4 0 0 143233.77 135732.53 3014.80 o 6 0 0 91058.03 86840.56 1397.35 o 8 0 0 51709.71 49966.85 818.96 o 10 0 0 33133.32 33070.66 650.05 o 12 0 0 4712.33 4698.79 189.38 o 14 0 0 53629.86 52592.64 1218.20 o 16 0 0 37718.64 37743.86 650.05 o 18 0 0 9057.33 9781.46 250.81 o 20 0 0 11056.91 10283.08 312.23 o 22 0 0 5531.64 5916.99 214.98 o 24 0 0 3163.63 2446.65 225.21 o 26 0 0 54270.66 54926.68 1351.29 o 28 0 0 10172.69 10559.48 389.01 o 30 0 0 8.77 189.38 240.57 o 32 0 0 1918.29 2129.30 317.35 o 7 1 0 91679.71 87729.30 931.78 o 9 1 0 55447.64 51481.24 872.70 o 11 1 0 3380.59 2907.18 79.68 o 13 1 0 168029.88 162241.02 4263.72 o 15 1 0 56767.69 58807.16 874.22 o 17 1 0 1422.26 1414.57 268.72 o 19 1 0 2184.43 1962.99 122.84 o 21 1 0 4361.86 3946.05 381.33 o 23 1 0 44918.74 44504.64 705.41 o 25 1 0 15824.15 16561.79 349.47 o 27 1 0 11361.77 11509.79 341.71 o 29 1 0 11013.20 11885.84 586.07 o 31 1 0 544.96 758.34 168.04 o 33 1 0 1603.22 1535.55 296.87 o 0 2 0 63750.54 69272.33 1534.54 o 2 2 0 31345.30 31099.14 406.17 o 4 2 0 51891.66 52723.10 1323.13 o 6 2 0 1085.61 1178.82 117.73 o 8 2 0 53988.61 52607.45 691.26 o 10 2 0 315301.22 326521.19 6042.40 o 12 2 0 92692.20 94044.42 1336.77 o 14 2 0 77101.66 78141.27 1794.04 o 16 2 0 74751.17 76005.62 2295.65 o 18 2 0 12434.30 13405.39 306.21 o 20 2 0 1559.45 1435.68 286.64 o 22 2 0 11241.95 11490.69 667.97 o 24 2 0 1796.99 1861.35 299.43 o 26 2 0 20501.74 20999.95 491.71 o 28 2 0 5249.93 4135.94 844.55 o 30 2 0 2076.13 3019.92 301.99 o 32 2 0 3908.52 4238.12 327.58 o 34 2 0 11.21 194.50 383.89 o 1 3 0 3878.48 4191.45 115.17 o 3 3 0 19004.28 19381.00 285.18 o 5 3 0 1653.79 2508.62 68.48 o 7 3 0 464.13 6.23 127.96 o 9 3 0 3129.89 2897.88 143.32 o 11 3 0 42354.15 41176.36 550.00 o 13 3 0 133739.25 129705.31 1828.27 o 15 3 0 37018.25 36068.63 701.24 o 17 3 0 21384.29 20791.74 1338.49 o 19 3 0 22001.17 22307.24 905.98 o 21 3 0 435.85 339.55 99.81 o 23 3 0 28188.02 28650.87 525.99 o 25 3 0 23536.99 23087.64 530.06 o 27 3 0 1437.85 848.93 222.65 o 29 3 0 12581.04 14362.53 522.09 o 31 3 0 4551.86 4673.20 342.94 o 33 3 0 4207.74 3659.73 353.18 o 0 4 0 24483.37 21840.39 517.53 o 2 4 0 70950.63 68994.72 980.63 o 4 4 0 958.23 729.24 56.30 o 6 4 0 24159.07 22384.88 783.13 o 8 4 0 7703.60 7318.49 199.62 o 10 4 0 32578.68 31899.76 430.65 o 12 4 0 2731.01 2175.24 153.56 o 14 4 0 4937.36 4872.16 414.60 o 16 4 0 48585.66 48054.55 797.91 o 18 4 0 8667.51 8223.71 215.72 o 20 4 0 27707.65 28920.01 1509.96 o 22 4 0 15308.76 14749.61 314.27 o 24 4 0 3021.60 2999.23 358.30 o 26 4 0 18311.83 18943.59 593.75 o 28 4 0 13114.94 14065.65 491.38 o 30 4 0 510.41 926.45 378.77 o 32 4 0 5789.30 6618.23 383.89 o 1 5 0 10142.51 10117.49 216.79 o 3 5 0 53287.56 48262.39 696.12 o 5 5 0 3148.91 2446.65 61.42 o 7 5 0 22903.15 22963.78 496.49 o 9 5 0 21295.11 22132.99 352.86 o 11 5 0 7.19 57.58 125.40 o 13 5 0 29715.61 28812.34 396.21 o 15 5 0 27859.49 28048.23 578.39 o 17 5 0 773.12 754.79 78.28 o 19 5 0 35710.82 38142.11 2060.20 o 21 5 0 382.14 -163.79 163.79 o 23 5 0 32976.61 34974.75 742.18 o 25 5 0 14748.21 14695.23 501.61 o 27 5 0 61.72 -225.21 225.21 o 29 5 0 20716.72 20934.69 716.59 o 31 5 0 2639.10 1607.21 255.93 o 33 5 0 1281.19 1591.86 281.52 o 0 6 0 11606.36 10262.60 389.01 o 2 6 0 42899.84 42248.14 701.24 o 4 6 0 6616.38 7437.19 138.20 o 6 6 0 43333.22 44003.79 711.47 o 8 6 0 10982.98 11777.68 261.04 o 10 6 0 25976.18 24461.34 486.26 o 12 6 0 6813.36 5660.32 140.97 o 14 6 0 128.32 166.17 273.84 o 16 6 0 37242.15 37784.81 752.42 o 18 6 0 31155.50 30055.86 624.46 o 20 6 0 8806.05 9121.18 286.64 o 22 6 0 8705.15 8634.92 378.77 o 24 6 0 1444.82 1172.14 230.33 o 26 6 0 8538.60 9064.87 389.01 o 28 6 0 5214.00 5942.58 373.65 o 30 6 0 916.69 245.69 261.04 o 32 6 0 5425.68 5062.20 363.41 o 1 7 0 4923.13 4975.19 158.67 o 3 7 0 54138.07 53652.17 783.13 o 5 7 0 26517.89 25280.30 348.06 o 7 7 0 34442.30 35281.86 691.00 o 9 7 0 22245.74 22715.93 460.67 o 11 7 0 4530.71 4094.80 148.44 o 13 7 0 31123.79 30936.25 624.46 o 15 7 0 19187.96 19542.45 414.60 o 17 7 0 2578.62 2088.35 122.84 o 19 7 0 6460.48 6776.90 230.33 o 21 7 0 3041.23 2973.85 194.50 o 23 7 0 9613.90 9996.44 312.23 o 25 7 0 4050.54 3859.35 301.99 o 27 7 0 189.23 291.75 240.57 o 29 7 0 4066.11 4642.48 317.35 o 31 7 0 600.63 1156.78 301.99 o 0 8 0 49003.64 48236.80 1136.31 o 2 8 0 19921.66 19716.48 317.35 o 4 8 0 13740.31 13456.55 204.74 o 6 8 0 25941.87 25633.47 389.01 o 8 8 0 2644.41 2825.42 127.96 o 10 8 0 27361.01 27870.26 552.80 o 12 8 0 9844.15 9331.04 245.69 o 16 8 0 6129.39 5548.46 174.03 o 18 8 0 538.22 563.04 148.44 o 20 8 0 4690.85 4110.16 214.98 o 22 8 0 128.72 337.82 153.56 o 24 8 0 3029.93 2671.86 235.45 o 26 8 0 6857.12 5538.22 378.77 o 28 8 0 3574.99 4488.93 363.41 o 30 8 0 1490.81 1254.03 281.52 o 1 9 0 17848.38 17894.29 271.28 o 3 9 0 56655.43 58274.18 854.79 o 5 9 0 4574.60 4447.98 97.25 o 7 9 0 17147.26 17822.64 296.87 o 9 9 0 7894.66 8036.05 194.50 o 11 9 0 12553.74 12463.56 301.99 o 13 9 0 14193.00 13779.02 291.75 o 15 9 0 4655.36 5133.86 250.81 o 17 9 0 1989.98 2462.00 158.67 o 19 9 0 2304.70 1668.63 199.62 o 21 9 0 4675.36 4591.30 209.86 o 23 9 0 9706.54 10022.03 429.95 o 25 9 0 2703.97 2180.48 301.99 o 27 9 0 550.23 -61.42 245.69 o 0 10 0 55071.76 57322.14 967.40 o 2 10 0 4757.11 4535.00 112.61 o 4 10 0 9023.26 8982.98 163.79 o 6 10 0 3964.60 3931.01 138.20 o 8 10 0 546.27 563.04 87.01 o 10 10 0 11189.54 11260.71 250.81 o 12 10 0 3427.74 3250.25 138.20 o 14 10 0 3963.43 4432.63 199.62 o 16 10 0 11761.53 12929.34 368.53 o 18 10 0 21.37 174.03 163.79 o 20 10 0 6902.28 6889.51 337.82 o 22 10 0 7350.45 6915.10 368.53 o 24 10 0 58.34 71.66 214.98 o 26 10 0 5435.62 4227.89 337.82 o 1 11 0 6190.50 6137.09 122.84 o 3 11 0 2526.98 2247.02 81.90 o 5 11 0 9161.75 8916.44 194.50 o 7 11 0 18547.59 18334.49 332.70 o 9 11 0 3810.96 3869.59 133.08 o 11 11 0 6881.02 6162.68 174.03 o 13 11 0 25683.99 26421.72 511.85 o 15 11 0 3418.64 3373.09 199.62 o 17 11 0 1566.16 1059.53 158.67 o 19 11 0 1940.98 1755.65 240.57 o 21 11 0 351.86 552.80 240.57 o 23 11 0 1422.52 1627.68 271.28 o 0 12 0 5365.97 5405.14 184.27 o 2 12 0 168.41 -15.36 81.90 o 4 12 0 1264.25 1187.49 97.25 o 6 12 0 1052.24 1131.19 107.49 o 8 12 0 16.86 122.84 143.32 o 10 12 0 7811.96 8742.41 235.45 o 12 12 0 7806.05 7959.28 225.21 o 14 12 0 4045.10 3726.27 174.03 o 16 12 0 6406.09 6224.10 214.98 o 18 12 0 42.92 107.49 342.94 o 20 12 0 496.21 813.84 291.75 o 22 12 0 1916.43 2528.54 276.40 o 1 13 0 1198.87 957.16 112.61 o 3 13 0 3535.37 3347.50 127.96 o 5 13 0 1421.26 1504.84 112.61 o 7 13 0 577.96 696.12 102.37 o 9 13 0 660.45 583.51 148.44 o 11 13 0 180.51 168.91 138.20 o 13 13 0 1173.13 1366.64 133.08 o 15 13 0 487.71 578.39 189.38 o 17 13 0 1107.22 -76.78 194.50 o 19 13 0 359.93 747.30 199.62 o 0 14 0 2064.12 1637.92 230.33 o 4 14 0 74.17 97.25 148.44 o 6 14 0 417.16 -168.91 168.91 o 8 14 0 1131.08 1289.86 174.03 o 10 14 0 390.03 905.98 199.62 o 12 14 0 1991.93 1673.75 225.21 o 14 14 0 220.87 1033.94 225.21 o 16 14 0 172.40 767.78 312.23 o 1 15 0 180.45 424.84 153.56 o 3 15 0 461.69 931.57 235.45 o 5 15 0 52.29 778.01 337.82 o 7 15 0 1.20 -30.71 199.62 o 9 15 0 149.65 547.68 286.64 o -35 1 1 163.00 936.69 266.16 o -33 1 1 48.59 373.65 266.16 o -31 1 1 1.62 -218.03 783.13 o -29 1 1 450.58 856.34 178.98 o -27 1 1 5262.11 5332.15 182.90 o -25 1 1 1097.73 911.57 158.67 o -23 1 1 3544.18 3595.84 355.74 o -21 1 1 1569.76 1787.48 524.65 o -19 1 1 2306.42 1591.35 96.95 o -17 1 1 4255.44 4110.42 153.56 o -15 1 1 1069.57 1124.26 59.64 o -13 1 1 9914.38 9741.20 132.60 o -11 1 1 2507.39 3181.91 70.51 o -9 1 1 64141.32 65198.77 1392.23 o -7 1 1 20113.11 19099.46 565.59 o -5 1 1 0.54 320.81 56.30 o 3 1 1 460.60 466.17 76.78 o 5 1 1 412.23 1100.30 58.86 o 7 1 1 63052.14 64022.02 1207.97 o 9 1 1 56800.28 58126.85 1760.77 o 11 1 1 23059.54 24780.10 1167.02 o 13 1 1 33439.60 35958.46 502.93 o 15 1 1 6435.12 5728.08 165.20 o 17 1 1 15.24 -107.96 130.52 o 19 1 1 40.58 174.29 108.61 o 21 1 1 1760.52 1562.02 111.91 o 23 1 1 2105.72 2569.74 199.62 o 25 1 1 123.90 -45.34 110.56 o 27 1 1 189.38 -181.33 289.20 o 29 1 1 93.83 259.09 151.50 o 31 1 1 33.23 287.44 172.71 o 33 1 1 359.29 271.28 235.45 o -34 2 1 68.01 404.36 312.23 o -32 2 1 433.78 -235.45 235.45 o -30 2 1 404.42 -151.88 151.88 o -28 2 1 4542.86 3902.35 619.34 o -26 2 1 102.39 80.90 147.20 o -24 2 1 297.37 1166.16 363.41 o -22 2 1 5692.31 5475.21 312.23 o -20 2 1 1877.15 1681.54 353.18 o -18 2 1 1307.04 1452.88 94.69 o -16 2 1 1017.80 1171.98 317.35 o -14 2 1 24118.48 23238.71 785.69 o -12 2 1 15610.27 17916.03 240.50 o -10 2 1 42202.73 43817.78 539.29 o -8 2 1 8064.42 9709.37 135.26 o -6 2 1 191.21 235.86 30.71 o -4 2 1 3291.77 4199.71 189.38 o 0 2 1 565.59 594.25 69.10 o 2 2 1 24175.75 24190.27 296.61 o 4 2 1 56878.11 57243.18 650.28 o 6 2 1 18502.28 18483.15 261.04 o 8 2 1 28675.46 30479.38 565.59 o 10 2 1 50965.75 54563.19 1177.26 o 12 2 1 3461.54 3223.51 102.72 o 14 2 1 5602.38 6124.92 227.77 o 16 2 1 5356.76 5634.88 289.20 o 18 2 1 8026.06 8392.33 174.57 o 20 2 1 4596.72 4243.76 162.75 o 22 2 1 5806.42 5791.69 440.19 o 24 2 1 111.45 183.34 115.38 o 26 2 1 344.27 241.11 171.47 o 28 2 1 2607.84 3941.25 261.04 o 30 2 1 188.06 61.42 245.69 o 32 2 1 266.01 634.69 255.93 o 34 2 1 2005.73 2339.16 266.16 o -33 3 1 474.58 -491.38 491.38 o -31 3 1 631.57 296.87 250.81 o -29 3 1 2274.78 2016.69 255.93 o -27 3 1 3600.47 4253.14 540.00 o -25 3 1 0.87 476.02 271.28 o -23 3 1 3338.56 2773.27 478.58 o -21 3 1 3410.95 3536.54 136.51 o -19 3 1 139.24 443.73 92.71 o -17 3 1 467.47 532.27 76.84 o -15 3 1 4.42 20.22 56.76 o -13 3 1 20606.02 20628.25 335.26 o -11 3 1 56.91 222.25 41.50 o -9 3 1 17929.92 17546.53 299.43 o -7 3 1 9148.42 8340.62 112.20 o -5 3 1 4542.44 4147.39 133.08 o -3 3 1 11257.19 11267.39 337.82 o -1 3 1 83028.58 83729.11 1069.62 o 3 3 1 11968.58 11271.36 154.93 o 5 3 1 11942.68 11570.17 345.50 o 7 3 1 5418.59 6277.11 191.94 o 9 3 1 4607.82 5152.06 90.48 o 11 3 1 8340.79 8085.11 136.96 o 13 3 1 181.93 28.95 57.57 o 15 3 1 20.91 -76.90 278.96 o 17 3 1 5190.69 5414.90 230.33 o 19 3 1 1496.63 1475.00 588.63 o 21 3 1 16644.92 15138.80 1000.67 o 23 3 1 765.46 745.88 478.58 o 25 3 1 4034.20 3560.12 154.50 o 27 3 1 1152.72 1146.55 225.21 o 29 3 1 1151.61 1054.41 250.81 o 31 3 1 6.73 -317.35 317.35 o 33 3 1 206.55 -102.37 245.69 o -34 4 1 111.07 276.40 261.04 o -32 4 1 892.68 317.35 250.81 o -30 4 1 158.50 598.87 235.45 o -28 4 1 11.60 199.62 301.99 o -26 4 1 5203.03 5717.37 291.75 o -24 4 1 2406.87 2748.21 345.50 o -22 4 1 4701.56 3923.31 401.80 o -20 4 1 204.74 121.01 97.25 o -18 4 1 11529.72 11218.80 332.70 o -16 4 1 7401.37 7674.26 401.80 o -14 4 1 14508.98 14871.74 555.36 o -12 4 1 496.94 538.13 122.84 o -10 4 1 16150.97 16226.36 231.55 o -8 4 1 3720.54 4003.32 133.08 o -6 4 1 5670.37 6688.24 276.40 o -4 4 1 10153.27 10934.79 355.74 o -2 4 1 1666.65 1491.24 68.98 o 0 4 1 81042.26 80468.55 1145.85 o 2 4 1 61276.37 63410.87 910.13 o 4 4 1 9917.70 9518.25 167.14 o 6 4 1 272.56 149.88 68.85 o 8 4 1 12207.75 11205.29 176.59 o 10 4 1 11566.46 11564.42 596.31 o 12 4 1 3205.45 2748.37 158.67 o 14 4 1 8227.66 8192.91 172.33 o 16 4 1 8799.19 8440.60 179.89 o 18 4 1 6428.46 7279.25 465.78 o 20 4 1 3866.97 4299.54 230.33 o 22 4 1 1841.48 2296.84 117.25 o 24 4 1 8906.21 8501.84 368.53 o 26 4 1 112.08 542.56 235.45 o 28 4 1 166.60 588.63 332.70 o 30 4 1 133.92 1110.72 312.23 o 32 4 1 9.35 230.33 368.53 o -33 5 1 324.92 793.37 255.93 o -31 5 1 848.35 481.14 230.33 o -29 5 1 311.86 516.97 245.69 o -27 5 1 4323.51 4678.31 307.11 o -25 5 1 767.56 138.20 199.62 o -23 5 1 12187.65 13108.49 460.67 o -21 5 1 5753.07 5481.92 220.10 o -19 5 1 3305.58 2825.90 286.64 o -17 5 1 2108.93 2086.11 342.94 o -15 5 1 7296.02 7259.64 174.03 o -13 5 1 3614.02 3398.57 81.90 o -11 5 1 1068.87 1025.75 125.40 o -9 5 1 1422.16 1658.40 87.01 o -7 5 1 282.73 332.70 76.78 o -5 5 1 41.70 -24.63 271.28 o -3 5 1 2356.15 2648.14 107.49 o -1 5 1 1416.66 1070.93 71.01 o 1 5 1 7.97 -25.59 61.42 o 3 5 1 22494.41 22485.59 389.01 o 5 5 1 694.56 577.48 258.48 o 7 5 1 1458.79 1560.10 72.39 o 9 5 1 4501.39 3995.95 151.00 o 11 5 1 11072.68 10390.57 240.57 o 13 5 1 3233.79 3171.78 86.64 o 15 5 1 5631.81 4977.37 268.72 o 17 5 1 6.57 148.44 184.27 o 19 5 1 2799.80 2443.10 365.97 o 21 5 1 1135.99 2206.08 199.62 o 23 5 1 17.76 -122.84 148.44 o 25 5 1 10482.48 11619.01 332.70 o 27 5 1 782.73 1238.68 261.04 o 29 5 1 398.90 -97.25 266.16 o 31 5 1 2000.54 941.80 286.64 o -32 6 1 672.91 117.73 271.28 o -30 6 1 695.16 261.04 250.81 o -28 6 1 161.58 199.62 225.21 o -26 6 1 2394.50 2554.13 266.16 o -24 6 1 6726.65 7293.87 348.06 o -22 6 1 2081.22 2206.08 230.33 o -20 6 1 3546.97 2769.11 158.67 o -18 6 1 1654.91 1622.57 148.44 o -16 6 1 123.42 353.18 76.78 o -14 6 1 6675.83 6751.31 158.67 o -12 6 1 11116.79 10651.61 220.10 o -10 6 1 19138.13 18093.92 368.53 o -8 6 1 40951.70 39888.51 762.66 o -6 6 1 28257.58 29774.35 491.38 o -4 6 1 21818.01 21241.80 327.58 o -2 6 1 24244.71 22941.14 394.12 o 0 6 1 12318.83 12555.69 214.98 o 2 6 1 5879.14 5829.98 127.96 o 4 6 1 1445.30 1376.88 66.54 o 6 6 1 26912.78 25372.43 511.85 o 8 6 1 6315.43 6029.60 168.91 o 10 6 1 22772.49 23473.46 476.02 o 12 6 1 21758.08 21385.12 440.19 o 14 6 1 250.46 276.40 97.25 o 16 6 1 10141.06 9832.65 255.93 o 18 6 1 6867.54 6485.15 199.62 o 22 6 1 4418.93 4806.28 220.10 o 24 6 1 387.44 721.71 179.15 o 26 6 1 776.84 1187.49 261.04 o 28 6 1 1390.21 1724.94 250.81 o 30 6 1 377.78 2129.30 317.35 o 32 6 1 443.42 255.93 281.52 o -31 7 1 30.94 -342.94 342.94 o -29 7 1 758.52 2569.49 301.99 o -27 7 1 821.91 757.54 240.57 o -25 7 1 1120.04 747.30 230.33 o -23 7 1 4832.97 5645.71 296.87 o -21 7 1 17578.64 15944.14 414.60 o -19 7 1 223.22 20.47 133.08 o -17 7 1 7606.40 7647.05 209.86 o -15 7 1 24.28 81.90 87.01 o -13 7 1 2514.63 2502.95 107.49 o -11 7 1 23404.79 23719.15 419.72 o -9 7 1 12567.49 12386.78 240.57 o -7 7 1 2303.55 1627.68 61.42 o -5 7 1 35505.59 35553.14 486.26 o -3 7 1 2018.63 1996.22 97.25 o -1 7 1 16219.62 15309.45 291.75 o 1 7 1 2037.46 2139.53 87.01 o 3 7 1 11294.71 10160.23 184.27 o 5 7 1 59736.93 57337.49 752.42 o 7 7 1 1354.65 1310.34 107.49 o 9 7 1 19051.96 18692.78 394.12 o 11 7 1 3881.78 3019.92 148.44 o 13 7 1 9890.29 9894.07 250.81 o 15 7 1 22908.73 22792.70 486.26 o 17 7 1 2732.57 2042.28 133.08 o 19 7 1 9608.49 8404.59 317.35 o 21 7 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