# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' he34 in C2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 333.56 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.7965 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 11.6811 _cell_length_b 9.8679 _cell_length_c 11.1300 _cell_angle_alpha 90.000 _cell_angle_beta 93.482 _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 0 -12 0 4.84 -36.65 510.73 o 2 -12 0 45.57 74.51 278.50 o 3 -11 0 7839.75 7643.55 668.46 o 5 -11 0 6335.59 6336.38 657.64 o 0 -10 0 658.98 807.26 306.44 o 2 -10 0 8.31 194.68 183.86 o 4 -10 0 1062.32 1182.19 249.06 o 6 -10 0 308.14 450.65 233.13 o 3 -9 0 7467.17 7721.67 462.66 o 5 -9 0 7234.87 8044.03 498.11 o 7 -9 0 1998.63 2048.64 268.28 o 9 -9 0 1061.81 934.64 434.42 o 0 -8 0 157.08 161.33 145.11 o 2 -8 0 32.63 -36.05 130.69 o 4 -8 0 342.98 258.37 166.44 o 6 -8 0 4082.30 4237.87 330.77 o 3 -7 0 1499.48 1454.98 196.78 o 5 -7 0 5657.29 6096.04 389.06 o 7 -7 0 1271.90 1186.70 210.60 o 9 -7 0 3777.80 3748.77 336.78 o 11 -7 0 441.65 328.07 287.81 o 0 -6 0 43703.13 44115.82 3943.45 o 2 -6 0 243.03 266.18 73.61 o 4 -6 0 17190.81 16437.15 839.40 o 6 -6 0 3363.13 3123.88 238.54 o 12 -6 0 2820.26 2851.69 302.53 o 3 -5 0 14610.80 13230.36 864.94 o 5 -5 0 13611.04 13617.92 515.24 o 7 -5 0 6288.56 6687.28 322.36 o 9 -5 0 7158.84 6993.12 353.91 o 11 -5 0 3999.94 3774.91 274.89 o 13 -5 0 987.98 1398.20 382.75 o 0 -4 0 42684.33 32343.45 7076.64 o 2 -4 0 6472.40 6846.21 229.23 o 4 -4 0 39165.08 37202.61 1212.84 o 6 -4 0 4562.37 4456.29 236.74 o 12 -4 0 3984.10 3951.86 289.62 o 3 -3 0 5474.72 5414.06 198.89 o 5 -3 0 489.45 530.86 62.79 o 7 -3 0 4125.59 4164.27 265.58 o 9 -3 0 2113.17 1943.79 178.46 o 11 -3 0 6084.85 6869.64 374.04 o 13 -3 0 69.60 139.10 172.45 o 0 -2 0 44154.25 37505.14 5810.93 o 2 -2 0 10412.44 10519.27 294.12 o 4 -2 0 12382.95 13292.55 383.05 o 6 -2 0 1810.39 1651.77 100.04 o 12 -2 0 1775.47 1716.36 223.52 o 14 -2 0 2814.98 3677.57 640.22 o 3 -1 0 295.75 347.30 49.57 o 5 -1 0 1384.04 1546.02 98.24 o 7 -1 0 1288.02 1509.06 211.50 o 9 -1 0 7643.99 7310.08 295.32 o 11 -1 0 1838.50 1851.25 247.25 o 13 -1 0 1103.12 772.71 242.15 o 2 0 0 18134.64 20615.24 790.13 o 4 0 0 101294.33 96886.44 4444.87 o 6 0 0 298.12 316.95 61.59 o 12 0 0 2163.11 2189.84 200.99 o 14 0 0 215.01 346.70 305.24 o 3 1 0 276.04 281.50 42.96 o 5 1 0 1387.67 1458.29 75.71 o 7 1 0 1320.36 1424.64 189.57 o 9 1 0 7641.87 7400.51 301.63 o 11 1 0 1698.82 1602.50 137.60 o 13 1 0 1193.70 1087.86 206.70 o 0 2 0 44301.65 51023.32 2131.55 o 2 2 0 11397.84 12604.56 337.38 o 4 2 0 14037.00 14854.79 413.39 o 6 2 0 1651.98 1447.17 69.70 o 12 2 0 1943.74 1897.82 154.42 o 14 2 0 2410.07 3528.86 932.24 o 3 3 0 5312.72 5825.05 253.26 o 5 3 0 446.49 491.50 51.97 o 7 3 0 4018.86 4303.67 195.28 o 9 3 0 2040.59 2268.55 174.25 o 11 3 0 6094.88 5794.70 309.14 o 13 3 0 39.85 60.39 96.44 o 0 4 0 46389.40 52645.04 1630.74 o 2 4 0 6834.68 7736.39 223.22 o 4 4 0 36370.22 37368.45 1079.45 o 6 4 0 3632.15 3542.98 130.99 o 12 4 0 3497.26 3129.58 219.31 o 3 5 0 14087.55 14950.62 405.28 o 5 5 0 12448.00 13193.11 408.89 o 7 5 0 6952.56 7104.58 286.31 o 9 5 0 7423.40 7650.16 309.14 o 11 5 0 3567.98 3366.32 224.12 o 13 5 0 870.78 613.18 216.61 o 0 6 0 44497.40 48007.89 1760.52 o 2 6 0 267.81 340.39 53.48 o 4 6 0 16460.90 17879.82 570.82 o 6 6 0 2969.93 2757.95 131.59 o 12 6 0 2630.84 2304.00 363.52 o 3 7 0 1286.93 1260.91 89.83 o 5 7 0 5950.21 6302.73 230.13 o 7 7 0 1420.49 1283.74 138.80 o 9 7 0 4085.13 3756.58 229.23 o 11 7 0 592.68 545.88 219.31 o 0 8 0 149.46 42.66 85.62 o 2 8 0 69.91 42.06 57.38 o 4 8 0 404.34 401.07 79.31 o 6 8 0 4276.01 4100.28 197.38 o 3 9 0 7500.73 7211.83 307.94 o 5 9 0 6874.73 6459.86 270.39 o 7 9 0 1782.32 1636.45 268.28 o 9 9 0 1174.40 1069.23 177.25 o 0 10 0 713.86 633.31 125.58 o 2 10 0 11.44 31.24 70.60 o 4 10 0 1014.13 889.88 166.74 o 6 10 0 299.13 241.55 101.85 o 3 11 0 7784.09 7324.20 415.50 o 5 11 0 5998.89 5586.51 255.67 o 0 12 0 5.10 119.87 150.22 o 2 12 0 43.50 70.00 159.53 o -2 -12 1 384.54 639.92 331.68 o 0 -12 1 3001.87 3334.48 523.65 o 2 -12 1 326.80 557.30 276.70 o -5 -11 1 334.24 324.16 327.77 o -3 -11 1 445.79 706.61 224.12 o 3 -11 1 917.82 924.42 231.93 o 5 -11 1 302.26 97.34 245.15 o -6 -10 1 1338.51 1365.76 276.40 o -4 -10 1 12859.93 13006.24 754.08 o -2 -10 1 394.37 364.72 194.38 o 0 -10 1 3750.73 3576.63 319.96 o 2 -10 1 1605.98 1918.55 226.83 o 4 -10 1 7251.28 7315.78 509.23 o 6 -10 1 86.41 -72.70 208.20 o -9 -9 1 302.52 123.48 379.74 o -7 -9 1 2578.28 2493.87 310.04 o -5 -9 1 57.50 21.93 175.45 o -3 -9 1 8899.86 8471.84 584.34 o 3 -9 1 3172.87 3270.49 303.74 o 5 -9 1 5509.27 5526.12 406.78 o 7 -9 1 3913.95 3581.13 340.69 o 9 -9 1 511.91 660.05 363.22 o -6 -8 1 8692.50 9293.22 510.73 o -4 -8 1 844.42 1080.35 199.19 o -2 -8 1 1563.15 2247.22 252.06 o 0 -8 1 3308.64 3643.62 329.57 o 2 -8 1 8787.48 8920.38 471.08 o 4 -8 1 1702.95 1471.51 218.71 o 6 -8 1 3448.68 3361.22 305.54 o -11 -7 1 264.27 659.14 259.27 o -9 -7 1 3270.36 3330.27 280.00 o -7 -7 1 653.65 768.50 152.32 o -5 -7 1 5611.51 5535.43 292.92 o -3 -7 1 2735.54 3126.88 289.62 o 3 -7 1 14297.75 13432.85 626.70 o 5 -7 1 2042.58 2203.96 286.01 o 7 -7 1 14459.14 15274.19 1092.97 o 9 -7 1 3235.53 3035.55 307.64 o 11 -7 1 4303.42 4378.47 481.89 o -12 -6 1 2951.90 2919.28 389.96 o -6 -6 1 5207.19 5400.84 279.40 o -4 -6 1 11060.67 10011.25 527.26 o -2 -6 1 1623.67 2110.22 202.19 o 0 -6 1 20374.34 19910.43 825.28 o 2 -6 1 5887.44 5630.67 261.37 o 4 -6 1 4351.51 4056.41 292.02 o 6 -6 1 164.42 167.34 108.46 o 12 -6 1 1366.47 1264.81 236.44 o -13 -5 1 2304.92 2717.09 648.33 o -11 -5 1 4423.70 4298.26 285.41 o -9 -5 1 9002.41 8585.10 397.17 o -7 -5 1 8985.03 9447.94 403.48 o -5 -5 1 13384.70 13184.69 451.55 o -3 -5 1 20464.75 18203.09 1187.30 o 3 -5 1 3462.09 3470.87 166.14 o 5 -5 1 4941.94 4408.52 230.73 o 7 -5 1 4489.97 4459.59 258.67 o 9 -5 1 3461.48 3452.25 249.06 o 11 -5 1 386.37 502.32 170.94 o 13 -5 1 367.33 748.37 541.08 o -12 -4 1 1273.78 1425.84 201.59 o -6 -4 1 11062.19 11161.59 393.56 o -4 -4 1 6003.36 6014.32 210.00 o -2 -4 1 16668.81 16359.94 797.04 o 0 -4 1 4116.13 3597.96 380.65 o 2 -4 1 35700.36 36957.46 1394.90 o 4 -4 1 12835.42 11629.37 379.44 o 6 -4 1 13674.53 13793.67 528.46 o 12 -4 1 6559.19 6236.64 368.33 o -13 -3 1 1474.50 1474.21 222.62 o -11 -3 1 8389.56 8972.06 456.65 o -9 -3 1 4106.94 4200.62 258.37 o -7 -3 1 6209.48 5884.83 213.31 o -5 -3 1 685.93 611.38 69.10 o -3 -3 1 28854.99 27966.48 751.08 o 3 -3 1 12620.78 12231.73 429.32 o 5 -3 1 11901.00 11927.69 359.01 o 7 -3 1 7456.40 7490.33 365.02 o 9 -3 1 1621.03 1693.53 182.66 o 11 -3 1 3052.72 3644.22 275.80 o 13 -3 1 1372.96 1222.75 248.76 o -14 -2 1 515.88 567.81 940.65 o -12 -2 1 919.93 952.36 196.78 o -6 -2 1 19530.98 18549.78 529.36 o -4 -2 1 3966.40 4213.84 153.22 o -2 -2 1 60141.55 59509.28 1532.50 o 0 -2 1 2340.02 2357.18 158.33 o 2 -2 1 97863.02 90348.17 2265.55 o 4 -2 1 2316.16 2516.71 124.08 o 6 -2 1 39955.12 39043.05 1051.51 o 12 -2 1 2087.64 1861.47 232.23 o 14 -2 1 2006.28 2121.94 564.81 o -13 -1 1 3560.97 2982.67 222.02 o -11 -1 1 6348.17 6114.06 412.49 o -9 -1 1 22292.88 21817.27 726.74 o -7 -1 1 24137.62 23067.05 1078.25 o -5 -1 1 10166.36 11109.02 700.00 o -3 -1 1 12146.63 12846.41 505.62 o 3 -1 1 16268.04 16997.76 546.48 o 5 -1 1 2307.58 2501.68 163.43 o 7 -1 1 20936.80 21072.20 643.22 o 9 -1 1 3232.80 3221.82 217.21 o 11 -1 1 4625.27 4580.66 345.50 o 13 -1 1 2250.54 2040.52 248.76 o -14 0 1 0.22 118.07 386.65 o -12 0 1 1597.81 1544.81 169.14 o -6 0 1 1663.31 1737.39 175.45 o -4 0 1 4538.99 4955.60 262.28 o -2 0 1 1001.36 1131.42 72.40 o 0 0 1 0.83 123.48 44.46 o 2 0 1 372.36 549.49 57.38 o 4 0 1 6708.65 7095.27 206.70 o 6 0 1 1849.08 1744.90 93.13 o 12 0 1 6666.95 6524.75 450.04 o 14 0 1 7.85 89.23 392.66 o -13 1 1 4002.01 3849.12 482.79 o -11 1 1 6919.98 6958.27 302.83 o -9 1 1 22220.44 21697.09 722.23 o -7 1 1 23415.70 23454.61 752.88 o -5 1 1 11272.54 11955.03 462.66 o -3 1 1 12235.60 12635.21 384.25 o 3 1 1 17253.77 16666.98 533.26 o 5 1 1 3222.92 3241.65 134.29 o 7 1 1 20024.02 19799.27 619.19 o 9 1 1 2978.37 2944.52 176.95 o 11 1 1 5047.25 5123.84 299.23 o 13 1 1 2152.56 2002.07 193.78 o -14 2 1 463.86 567.81 184.76 o -12 2 1 935.90 886.57 123.78 o -6 2 1 18805.21 18910.00 499.92 o -4 2 1 3875.88 4077.14 199.79 o -2 2 1 61523.77 62392.81 1559.23 o 0 2 1 2311.19 2379.71 82.02 o 2 2 1 98525.52 93649.00 2547.35 o 4 2 1 2053.63 2190.74 88.03 o 6 2 1 40256.85 38292.88 931.33 o 12 2 1 2108.49 2047.13 188.37 o 14 2 1 2053.54 2646.49 813.57 o -13 3 1 1214.57 1208.03 141.20 o -11 3 1 8806.09 8868.11 580.13 o -9 3 1 4391.67 4253.20 239.44 o -7 3 1 5866.46 6282.90 252.06 o -5 3 1 690.07 739.06 58.28 o -3 3 1 28348.04 30268.07 712.92 o 3 3 1 13821.52 13460.49 359.31 o 5 3 1 12513.43 12666.15 322.66 o 7 3 1 7170.16 7192.01 282.10 o 9 3 1 1612.78 1741.90 156.82 o 11 3 1 3446.58 3442.93 230.43 o 13 3 1 1415.88 975.20 175.45 o -12 4 1 1051.65 995.03 139.40 o -6 4 1 10375.02 10727.77 304.94 o -4 4 1 5229.33 5567.58 160.13 o -2 4 1 17383.36 17845.27 433.52 o 0 4 1 4717.75 4957.10 137.90 o 2 4 1 33244.28 33611.87 852.02 o 4 4 1 12743.94 12460.96 316.05 o 6 4 1 14697.36 14538.73 400.17 o 12 4 1 6419.12 5821.14 400.77 o -13 5 1 2101.04 1892.71 319.66 o -11 5 1 3800.98 3259.67 420.30 o -9 5 1 9326.93 8854.59 343.09 o -7 5 1 10020.71 10892.11 401.07 o -5 5 1 11982.46 12526.75 351.80 o -3 5 1 19696.17 20108.12 489.70 o 3 5 1 2945.88 3076.41 116.57 o 5 5 1 4087.95 4172.68 165.84 o 7 5 1 5005.49 4942.38 222.32 o 9 5 1 3469.89 3410.19 222.92 o 11 5 1 360.74 438.93 123.48 o 13 5 1 474.15 618.89 222.92 o -12 6 1 2801.04 2452.11 371.93 o -6 6 1 4909.17 4977.53 189.87 o -4 6 1 10866.97 10810.09 341.29 o -2 6 1 1363.66 1477.52 80.82 o 0 6 1 20866.46 20454.51 593.95 o 2 6 1 6262.37 6446.64 200.69 o 4 6 1 3413.89 3423.11 130.69 o 6 6 1 61.97 94.94 53.78 o 12 6 1 1384.25 1126.31 260.77 o -11 7 1 320.76 275.80 144.51 o -9 7 1 3429.77 3460.66 279.10 o -7 7 1 678.33 582.84 112.36 o -5 7 1 5851.63 5909.77 217.21 o -3 7 1 2824.29 2977.87 134.89 o 3 7 1 13483.88 13837.53 425.11 o 5 7 1 1992.09 1988.85 114.16 o 7 7 1 13953.21 14076.37 587.94 o 9 7 1 3175.64 3107.05 251.76 o 11 7 1 4294.97 4364.35 519.44 o -6 8 1 9091.94 8993.39 347.60 o -4 8 1 1234.72 1223.65 106.35 o -2 8 1 1555.68 1386.49 161.63 o 0 8 1 3185.07 3301.73 161.93 o 2 8 1 9233.12 9763.39 321.16 o 4 8 1 2216.87 2264.04 140.30 o 6 8 1 2594.67 2394.43 187.77 o -9 9 1 275.92 274.89 152.62 o -7 9 1 2592.29 2442.80 316.65 o -5 9 1 56.77 57.08 158.63 o -3 9 1 8961.12 8924.89 346.70 o 3 9 1 3201.78 3250.36 175.75 o 5 9 1 5354.77 5331.74 241.55 o 7 9 1 3981.82 4156.46 321.16 o 9 9 1 625.24 738.16 177.85 o -6 10 1 1105.65 1037.69 130.39 o -4 10 1 12547.07 12409.58 460.26 o -2 10 1 450.83 394.77 97.94 o 0 10 1 4229.76 4343.02 198.58 o 2 10 1 1595.27 1470.91 118.07 o 4 10 1 7210.19 7116.90 299.53 o 6 10 1 33.17 100.04 102.75 o -5 11 1 320.22 129.49 117.17 o -3 11 1 461.62 169.44 88.63 o 3 11 1 937.95 942.15 133.99 o 5 11 1 299.63 261.07 108.76 o -2 12 1 380.51 275.80 182.96 o 0 12 1 3158.14 3019.03 236.74 o 2 12 1 277.62 94.94 154.42 o -2 -12 2 3689.19 4059.72 596.35 o 0 -12 2 2.07 179.96 319.06 o 2 -12 2 3389.41 3822.68 474.08 o -5 -11 2 35.64 438.03 349.40 o -3 -11 2 489.40 761.59 270.99 o 3 -11 2 16.58 -86.22 225.92 o 5 -11 2 382.57 588.24 207.90 o -6 -10 2 940.75 955.07 255.37 o -4 -10 2 686.64 709.02 252.06 o -2 -10 2 2074.87 2205.46 304.94 o 0 -10 2 115.90 226.83 156.82 o 2 -10 2 1041.71 1404.51 240.04 o 4 -10 2 64.45 180.86 167.94 o 6 -10 2 1582.94 1302.67 267.38 o -9 -9 2 390.79 -87.43 332.88 o -7 -9 2 1284.71 1968.12 322.36 o -5 -9 2 4107.22 4177.79 380.35 o -3 -9 2 1234.35 1472.11 252.66 o 3 -9 2 3395.11 3505.42 263.18 o 5 -9 2 3995.42 3925.12 347.30 o 7 -9 2 216.71 535.97 225.32 o 9 -9 2 6869.55 6752.18 1068.03 o -6 -8 2 10261.98 9890.77 727.34 o -4 -8 2 881.17 951.76 206.70 o -2 -8 2 24450.02 24997.32 1135.33 o 0 -8 2 3797.79 4325.00 277.90 o 2 -8 2 14563.11 16517.67 659.75 o 4 -8 2 1923.45 1883.10 239.14 o 6 -8 2 12869.08 11433.48 860.13 o -11 -7 2 2682.55 3007.31 339.49 o -9 -7 2 4021.88 4054.01 302.83 o -7 -7 2 9328.88 10853.35 557.00 o -5 -7 2 6185.10 6009.81 306.44 o -3 -7 2 6140.96 6181.66 288.71 o 3 -7 2 9347.04 9487.30 409.19 o 5 -7 2 1345.20 1364.26 152.62 o 7 -7 2 3112.61 3549.89 318.46 o 9 -7 2 1683.64 1674.60 281.50 o 11 -7 2 647.91 561.50 599.66 o -12 -6 2 2010.65 2556.36 326.87 o -6 -6 2 218.33 267.08 108.46 o -4 -6 2 2175.25 2161.30 162.83 o -2 -6 2 4167.63 4487.53 370.13 o 0 -6 2 5400.71 5086.59 314.55 o 2 -6 2 5350.07 5448.31 300.43 o 4 -6 2 5938.47 5876.42 288.11 o 6 -6 2 9354.01 9154.72 573.22 o 12 -6 2 1030.96 1168.37 878.16 o -13 -5 2 902.72 1223.65 549.79 o -11 -5 2 627.13 784.42 188.07 o -9 -5 2 3593.21 3699.50 296.22 o -7 -5 2 3249.93 3602.76 217.21 o -5 -5 2 88.86 107.25 81.72 o -3 -5 2 1208.47 1232.07 113.26 o 3 -5 2 544.73 589.75 85.02 o 5 -5 2 12034.62 11699.37 442.23 o 7 -5 2 967.15 1002.24 145.71 o 9 -5 2 6538.22 6397.07 342.49 o 11 -5 2 61.36 97.94 155.62 o -12 -4 2 8297.61 8127.25 457.26 o -6 -4 2 7916.15 8437.59 321.16 o -4 -4 2 20615.00 20436.49 577.43 o -2 -4 2 20339.22 19536.40 1256.70 o 0 -4 2 5213.50 5964.45 259.57 o 2 -4 2 6197.05 6500.42 384.55 o 4 -4 2 16890.19 16206.12 516.74 o 6 -4 2 3034.73 2892.24 193.78 o 12 -4 2 1178.17 1234.47 210.60 o -13 -3 2 766.74 657.94 183.86 o -11 -3 2 6617.85 6397.07 380.65 o -9 -3 2 4556.59 4428.95 262.58 o -7 -3 2 21415.12 20425.37 596.96 o -5 -3 2 29239.46 29408.24 1053.31 o -3 -3 2 35016.39 34519.17 919.32 o 3 -3 2 32242.42 30991.51 814.17 o 5 -3 2 28134.72 27245.74 807.56 o 7 -3 2 6103.80 5687.75 253.86 o 9 -3 2 15046.47 14990.58 608.07 o 11 -3 2 2064.13 1986.15 228.63 o 13 -3 2 3568.99 3419.20 503.22 o -14 -2 2 234.33 397.17 394.16 o -12 -2 2 1047.14 1086.06 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