# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' I in R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 751.72 _exptl_crystal_F_000 4248.00 _reflns_d_resolution_high 0.8038 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 26.4900 _cell_length_b 26.4900 _cell_length_c 15.6234 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 2 0 147912.22 114436.40 3802.03 o 0 3 0 2338.38 342.04 72.48 o -4 5 0 38293.86 38736.96 1013.33 o -1 5 0 148821.17 107953.61 2580.96 o -3 6 0 41116.19 38448.94 1419.99 o -5 7 0 95694.98 96877.20 1976.61 o -2 7 0 56381.76 79161.82 1641.45 o -7 8 0 88918.29 92740.43 4283.05 o -4 8 0 82826.97 134606.25 4612.51 o -1 8 0 45784.01 58320.81 1222.04 o -6 9 0 5.45 632.54 142.90 o -3 9 0 45492.44 37329.54 1101.75 o 0 9 0 45794.25 57739.25 1797.61 o -8 10 0 42409.96 55824.36 3317.71 o -5 10 0 108215.27 98571.82 8503.49 o -2 10 0 11326.49 14199.94 882.97 o -10 11 0 128279.55 109986.09 3457.83 o -7 11 0 20236.28 14039.11 457.10 o -4 11 0 50645.00 54441.23 1545.18 o -1 11 0 6549.63 6711.72 231.60 o -9 12 0 60723.61 68363.32 3670.24 o -6 12 0 87622.40 100513.20 3742.72 o -3 12 0 58489.65 63553.14 1649.37 o -11 13 0 10460.49 12552.43 582.06 o -8 13 0 63915.41 80432.48 1541.33 o -5 13 0 91944.63 111150.20 4579.02 o -2 13 0 552.38 804.74 115.37 o -13 14 0 491.40 1551.34 283.76 o -7 14 0 49.88 110.58 78.94 o -4 14 0 31538.04 28885.00 902.58 o -1 14 0 3460.55 4700.93 265.93 o -12 15 0 3707.28 5294.57 215.01 o -9 15 0 29954.25 22060.84 506.83 o -6 15 0 14541.71 15542.97 363.26 o -3 15 0 29791.75 23653.33 7172.46 o 0 15 0 24226.35 22061.84 1614.38 o -14 16 0 22211.92 22067.57 1377.16 o -11 16 0 19235.81 19170.52 1650.62 o -8 16 0 11835.54 10674.56 734.65 o -5 16 0 9914.47 10445.34 304.46 o -2 16 0 403.87 375.50 167.73 o -16 17 0 7766.86 6967.76 554.40 o -13 17 0 29527.69 28271.79 1305.48 o -10 17 0 5681.47 4893.06 319.62 o -7 17 0 27405.37 31249.90 1648.66 o -4 17 0 3552.52 1868.94 161.41 o -1 17 0 7420.56 7768.84 626.67 o -15 18 0 59015.45 61257.46 3261.70 o -12 18 0 240.84 52.71 263.57 o -9 18 0 12981.35 16531.70 1475.25 o -6 18 0 3.55 39.87 168.59 o -3 18 0 169.70 89.28 185.25 o 0 18 0 4096.53 4740.17 417.00 o -17 19 0 3200.32 2912.12 345.55 o -14 19 0 7222.91 8060.95 501.75 o -11 19 0 2132.36 2001.16 274.81 o -8 19 0 10265.86 12974.96 502.04 o -5 19 0 1754.76 1908.76 239.76 o -2 19 0 16519.08 15945.36 770.52 o -19 20 0 9252.91 8556.45 563.06 o -16 20 0 223.45 274.06 239.92 o -13 20 0 14693.75 12606.44 1008.16 o -10 20 0 645.57 700.17 229.97 o -7 20 0 8925.90 8513.43 491.72 o -4 20 0 5386.63 4632.55 402.29 o -1 20 0 148.72 160.87 265.93 o -18 21 0 74.01 -51.13 201.31 o -15 21 0 18579.27 17388.60 1335.54 o -12 21 0 488.74 426.89 257.82 o -9 21 0 52884.13 59344.16 8091.66 o -6 21 0 4153.82 5148.10 542.22 o -3 21 0 11544.51 11747.09 1031.23 o 0 21 0 1034.71 1432.43 310.16 o -20 22 0 26579.23 24261.81 1594.61 o -17 22 0 437.04 158.29 219.31 o -14 22 0 64.13 -55.29 262.81 o -11 22 0 4056.76 3653.61 400.05 o -8 22 0 1059.28 1164.56 331.95 o -5 22 0 8706.32 8690.37 1571.55 o -2 22 0 3673.23 3917.38 415.14 o -22 23 0 8060.10 8986.07 548.88 o -19 23 0 26.58 266.42 307.10 o -16 23 0 24094.53 20072.95 1015.61 o -13 23 0 61.98 109.81 208.54 o -10 23 0 7591.22 7539.47 596.09 o -7 23 0 3537.21 4364.47 445.63 o -4 23 0 515.89 348.32 301.89 o -1 23 0 0.89 59.71 200.02 o -21 24 0 3146.54 3675.44 436.56 o -18 24 0 2414.57 2875.76 383.90 o -15 24 0 4200.86 3864.73 424.55 o -12 24 0 1824.72 2395.93 510.67 o -9 24 0 5074.92 4789.62 467.01 o -6 24 0 956.78 1057.96 308.24 o -3 24 0 437.72 542.30 291.46 o 0 24 0 5005.14 4823.63 493.75 o -23 25 0 220.99 479.07 256.20 o -20 25 0 40.93 -105.61 211.21 o -17 25 0 29.35 -100.66 201.33 o -14 25 0 8388.02 7060.89 635.99 o -11 25 0 2629.56 2535.31 383.91 o -8 25 0 4157.22 4043.67 458.55 o -5 25 0 274.82 322.53 269.25 o -2 25 0 4861.65 4699.17 596.68 o -25 26 0 972.40 765.57 347.27 o -22 26 0 270.93 125.20 382.18 o -19 26 0 1571.45 1191.83 316.96 o -16 26 0 862.90 1181.51 362.62 o -13 26 0 1064.59 856.34 308.10 o -10 26 0 5709.56 5154.15 761.06 o -7 26 0 4577.21 3786.27 459.22 o -4 26 0 943.64 561.39 305.30 o -1 26 0 43.07 22.52 285.95 o -24 27 0 78.64 38.68 245.02 o -21 27 0 463.13 474.35 392.06 o -18 27 0 1178.92 945.56 358.77 o -15 27 0 1681.73 1708.09 355.20 o -12 27 0 816.54 964.21 367.29 o -9 27 0 4729.62 4964.97 603.40 o -6 27 0 804.55 1018.98 342.44 o -3 27 0 6748.66 8124.86 678.13 o 0 27 0 407.86 490.66 386.32 o -26 28 0 840.13 1472.73 435.16 o -23 28 0 124.89 53.41 274.09 o -20 28 0 656.71 650.18 310.85 o -17 28 0 386.99 154.90 266.98 o -14 28 0 1627.88 1409.30 413.43 o -11 28 0 881.10 672.92 310.76 o -8 28 0 322.32 167.82 330.89 o -5 28 0 79.00 -37.09 293.64 o -2 28 0 1385.89 1269.94 486.91 o -28 29 0 920.18 994.98 705.06 o -25 29 0 1794.05 2275.56 577.31 o -22 29 0 1050.09 861.07 345.93 o -19 29 0 1603.49 2005.29 460.77 o -16 29 0 438.00 268.31 296.45 o -13 29 0 154.52 415.86 303.30 o -10 29 0 663.90 469.74 344.51 o -7 29 0 13.88 -142.83 285.66 o -4 29 0 0.57 137.18 304.30 o -1 29 0 711.30 1502.36 738.00 o -24 30 0 271.04 255.08 326.42 o -21 30 0 1855.90 1929.66 415.47 o -18 30 0 51.39 144.62 308.56 o -15 30 0 189.68 47.85 284.48 o -12 30 0 993.64 792.09 387.32 o -9 30 0 1.15 -139.91 279.82 o -6 30 0 84.78 -77.83 284.22 o -23 31 0 549.89 724.63 346.44 o -20 31 0 404.36 250.30 343.94 o -17 31 0 277.52 207.54 300.46 o -14 31 0 27.98 18.84 330.42 o -11 31 0 544.86 745.64 362.26 o -8 31 0 2876.09 2872.05 489.02 o -22 32 0 49.16 303.11 500.79 o -19 32 0 2779.25 2063.32 433.32 o -16 32 0 67.25 121.39 313.24 o -13 32 0 1287.24 1711.01 421.35 o -10 32 0 1162.88 1067.04 510.67 o -1 1 1 155768.47 89278.45 3044.26 o -3 2 1 5566.35 1178.14 184.50 o -5 3 1 369.15 1594.51 111.02 o -2 3 1 151580.36 141803.12 4335.76 o 1 3 1 1953.89 2858.42 166.96 o -7 4 1 1691.23 5936.96 461.25 o -4 4 1 9808.44 22588.12 955.45 o -1 4 1 65277.66 47613.05 1189.91 o -9 5 1 33188.98 18593.50 665.97 o -6 5 1 154918.00 218174.88 4432.11 o -3 5 1 56700.76 73183.05 1220.56 o 0 5 1 215313.94 197711.98 6483.87 o 3 5 1 417.63 57.77 98.16 o -11 6 1 7432.52 8870.75 483.38 o -5 6 1 2694.52 4038.06 210.84 o 1 6 1 449300.63 551027.19 10454.59 o 4 6 1 6273.69 14907.56 509.38 o -13 7 1 466.22 131.34 77.92 o -10 7 1 555.13 208.35 66.85 o -7 7 1 11088.13 11105.61 341.68 o -4 7 1 28114.45 23845.91 499.26 o -1 7 1 102013.34 103768.40 1886.48 o 2 7 1 20860.27 20537.96 605.58 o 5 7 1 2162.56 5776.04 256.73 o -15 8 1 7.24 -33.64 67.29 o -12 8 1 12011.11 8310.77 277.09 o -9 8 1 12877.62 18525.16 603.23 o -3 8 1 33167.66 40924.20 5979.79 o 3 8 1 44673.76 46539.72 875.95 o -17 9 1 2670.29 2407.54 207.34 o -14 9 1 2649.86 2117.80 163.99 o -11 9 1 86820.91 84182.34 1907.58 o -8 9 1 55535.10 45990.53 1121.12 o -5 9 1 10556.67 9274.68 361.16 o -2 9 1 954.63 1337.05 145.48 o 1 9 1 24152.86 30465.90 1248.67 o 4 9 1 18825.21 13027.43 374.16 o 7 9 1 1472.72 1641.08 140.38 o -19 10 1 16148.07 14229.75 621.89 o -16 10 1 42965.11 54513.29 2510.52 o -13 10 1 3499.22 4759.20 318.87 o -7 10 1 20568.39 7501.16 243.12 o -4 10 1 57944.08 74162.59 3103.56 o -1 10 1 61043.85 55608.07 1261.77 o 2 10 1 45080.95 58967.65 2431.45 o 5 10 1 21887.25 23488.67 549.32 o -21 11 1 9225.20 11046.24 934.03 o -18 11 1 65789.84 65320.59 5551.03 o -15 11 1 7288.47 7615.31 341.83 o -12 11 1 11414.57 6127.78 214.17 o -9 11 1 9524.46 9948.81 306.79 o -6 11 1 20952.66 29779.63 789.45 o -3 11 1 40456.32 39219.52 1726.40 o 0 11 1 115176.04 122749.51 5654.27 o 3 11 1 3290.51 7077.32 312.07 o 6 11 1 6745.07 6137.92 398.37 o 9 11 1 370.12 435.97 260.62 o -23 12 1 15703.12 18127.22 1831.83 o -20 12 1 4143.55 4348.94 672.11 o -17 12 1 2794.27 2939.35 238.57 o -14 12 1 130.15 190.51 96.67 o -11 12 1 646.06 820.81 125.81 o -8 12 1 13778.15 17675.11 643.91 o -5 12 1 11709.81 11274.29 823.66 o -2 12 1 887.72 1386.57 199.45 o 1 12 1 56219.36 51465.36 1575.55 o 7 12 1 82.57 -36.28 179.34 o 10 12 1 6846.55 7454.44 1143.24 o -25 13 1 675.04 387.28 265.11 o -22 13 1 9747.13 9981.89 1251.97 o -19 13 1 213.84 304.00 183.99 o -16 13 1 85.68 209.32 107.03 o -13 13 1 2652.81 2989.76 192.37 o -10 13 1 2675.65 4935.31 256.43 o -7 13 1 17606.07 20364.94 600.69 o -4 13 1 5741.00 7519.55 304.88 o -1 13 1 30418.10 32110.93 1660.50 o 2 13 1 19493.31 19797.83 569.89 o 5 13 1 49649.83 43644.19 2984.95 o 8 13 1 3216.68 2663.00 338.65 o 11 13 1 1443.08 1548.22 316.46 o -27 14 1 3974.92 3936.28 466.14 o -24 14 1 4080.44 3809.23 428.37 o -21 14 1 6781.82 7008.81 543.07 o -18 14 1 19228.45 28156.08 1759.34 o -15 14 1 4318.66 4294.81 350.85 o -12 14 1 1066.00 2039.60 205.17 o -9 14 1 14.48 588.59 152.99 o -3 14 1 14327.52 23053.98 955.84 o 0 14 1 4753.55 4982.73 326.53 o 3 14 1 5857.32 4288.95 437.68 o 9 14 1 9822.06 8451.82 562.34 o 12 14 1 2692.58 2889.60 463.45 o -29 15 1 1072.07 1104.27 392.70 o -26 15 1 511.39 153.60 258.99 o -23 15 1 19232.48 17646.64 955.73 o -20 15 1 38.90 148.17 234.49 o -17 15 1 30348.20 32799.39 1438.66 o -14 15 1 2466.73 1492.73 194.67 o -11 15 1 3040.21 3013.61 191.15 o -8 15 1 30081.53 28682.45 973.82 o -5 15 1 3600.08 2234.36 196.30 o -2 15 1 54118.01 50602.46 2707.84 o 1 15 1 715.46 795.64 281.78 o 4 15 1 4391.91 3587.63 440.13 o 7 15 1 2444.65 1716.57 310.18 o 10 15 1 1082.22 670.93 276.98 o 13 15 1 1096.95 1419.80 353.75 o -31 16 1 111.61 9.26 273.02 o -28 16 1 4278.52 4907.71 525.26 o -25 16 1 2530.69 2407.78 387.50 o -22 16 1 1111.20 1573.24 264.39 o -19 16 1 1521.01 1650.64 195.73 o -16 16 1 10653.78 12259.24 721.79 o -13 16 1 12580.59 10089.29 621.38 o -10 16 1 14626.85 17079.47 1205.84 o -7 16 1 13504.24 13929.28 600.13 o -4 16 1 1609.13 2279.81 202.02 o -1 16 1 1759.57 1042.80 189.97 o 2 16 1 36.18 52.71 276.75 o 5 16 1 9370.74 9529.74 666.29 o 8 16 1 560.12 454.58 251.20 o 11 16 1 575.75 326.52 266.34 o 14 16 1 475.32 286.20 327.68 o -30 17 1 3144.10 2689.27 563.58 o -27 17 1 314.67 249.96 314.88 o -24 17 1 26196.33 26203.91 1996.89 o -21 17 1 1764.80 1770.81 325.72 o -18 17 1 311.81 276.07 170.36 o -15 17 1 1932.51 1614.34 322.94 o -12 17 1 171.94 44.67 135.43 o -9 17 1 1783.75 1486.72 303.72 o -6 17 1 4944.98 5474.00 302.79 o -3 17 1 10449.74 10954.76 527.48 o 0 17 1 40909.87 41718.63 2658.78 o 3 17 1 314.75 133.73 213.77 o 6 17 1 1919.65 2104.21 336.07 o 9 17 1 1133.84 939.68 300.45 o 12 17 1 3070.55 2854.81 444.16 o 15 17 1 75.56 92.84 280.37 o -32 18 1 221.75 345.65 306.14 o -29 18 1 523.99 157.39 295.07 o -26 18 1 190.93 -63.42 273.90 o -23 18 1 11705.24 13660.49 1820.45 o -20 18 1 1413.32 1076.56 267.95 o -17 18 1 594.60 567.49 220.70 o -11 18 1 1713.64 1277.61 229.57 o -8 18 1 9335.91 4619.10 527.14 o -5 18 1 11351.07 11963.67 584.06 o 1 18 1 40074.95 36915.76 1398.45 o 4 18 1 4777.43 4052.42 678.70 o 7 18 1 986.72 738.10 309.82 o 10 18 1 124.89 172.97 257.66 o 13 18 1 1.58 146.54 293.84 o -31 19 1 93.08 109.31 307.14 o -28 19 1 34.03 20.18 277.40 o -25 19 1 5093.55 5044.60 541.38 o -22 19 1 5876.60 6109.77 443.93 o -19 19 1 0.51 -92.90 185.79 o -16 19 1 0.38 17.59 185.72 o -13 19 1 107.20 2.03 213.69 o -10 19 1 19610.41 19607.23 784.92 o -7 19 1 263.07 7.94 134.62 o -4 19 1 20426.88 19369.03 736.41 o -1 19 1 125.94 -18.60 207.56 o 2 19 1 1475.01 721.89 329.30 o 5 19 1 7331.12 6972.54 647.90 o 8 19 1 19.74 -146.88 293.75 o 11 19 1 399.28 312.51 293.25 o -30 20 1 87.77 294.45 325.15 o -27 20 1 1824.93 1514.77 370.72 o -24 20 1 19.28 33.86 273.46 o -21 20 1 13042.94 13258.83 660.67 o -18 20 1 24567.88 25912.17 1153.71 o -15 20 1 31991.93 29877.79 1163.73 o -12 20 1 1561.77 1389.12 243.24 o -9 20 1 1400.13 1558.95 226.16 o -6 20 1 7885.54 6749.61 507.40 o -3 20 1 0.70 41.53 236.44 o 0 20 1 14241.04 16113.04 1214.02 o 3 20 1 2022.05 2164.40 353.59 o 6 20 1 2315.02 2433.78 400.16 o 9 20 1 835.44 797.31 377.41 o 12 20 1 2320.44 2469.99 442.40 o -32 21 1 328.58 398.03 319.99 o -29 21 1 1239.02 1024.44 360.67 o -26 21 1 921.81 1009.56 371.52 o -23 21 1 317.21 159.45 230.61 o -20 21 1 6475.81 6901.69 646.90 o -17 21 1 53805.20 53426.19 5637.15 o -14 21 1 3579.14 3616.68 440.14 o -11 21 1 13045.67 13580.44 1522.13 o -8 21 1 182.42 97.11 173.08 o -5 21 1 807.15 911.10 270.67 o -2 21 1 795.51 247.98 164.13 o 1 21 1 2999.35 3781.00 431.00 o 4 21 1 2586.70 2068.45 360.94 o 7 21 1 570.31 485.58 301.82 o 10 21 1 50.30 203.09 293.13 o -31 22 1 98.08 -172.32 344.65 o -28 22 1 7995.80 8547.37 1334.33 o -25 22 1 373.38 287.68 286.52 o -22 22 1 12857.50 12203.69 820.04 o -19 22 1 702.22 251.96 238.12 o -16 22 1 208.41 -32.95 316.29 o -13 22 1 283.42 459.78 234.11 o -10 22 1 401.92 547.66 209.32 o -7 22 1 3516.96 3238.66 473.78 o -4 22 1 167.18 -98.09 196.18 o -1 22 1 1201.38 1323.71 265.96 o 2 22 1 4002.45 4232.30 479.28 o 5 22 1 57.09 -87.94 247.59 o 8 22 1 0.07 -3.29 316.84 o -30 23 1 431.18 151.31 320.81 o -27 23 1 1280.08 1323.05 373.07 o -24 23 1 6371.01 6589.17 610.60 o -21 23 1 336.41 644.15 242.25 o -18 23 1 3702.19 3007.10 454.84 o -15 23 1 11546.74 11324.72 644.94 o -12 23 1 27.73 76.13 173.31 o -9 23 1 6936.88 7102.79 747.16 o -6 23 1 178.82 268.85 279.56 o -3 23 1 912.13 584.26 276.30 o 0 23 1 2402.05 2649.20 345.20 o 3 23 1 1235.87 2124.78 505.47 o 6 23 1 3251.11 3820.84 502.64 o -29 24 1 3697.58 4410.81 561.29 o -26 24 1 290.39 109.57 322.57 o -23 24 1 296.18 151.42 223.74 o -20 24 1 1349.09 804.17 340.04 o -17 24 1 1646.21 1390.60 309.84 o -14 24 1 3394.30 4015.80 688.58 o -11 24 1 17152.48 17869.07 1462.77 o -8 24 1 4915.44 4029.17 511.28 o -5 24 1 14417.23 14026.60 2161.29 o -2 24 1 1231.08 2299.22 396.45 o 1 24 1 446.89 636.12 331.51 o 4 24 1 2973.38 2943.75 523.93 o 7 24 1 593.68 548.52 329.90 o -31 25 1 230.97 863.20 632.57 o -28 25 1 39.37 -107.63 305.23 o -25 25 1 1.42 -116.59 233.19 o -22 25 1 724.61 852.29 399.82 o -19 25 1 148.57 135.34 235.32 o -16 25 1 3827.98 3400.78 419.47 o -13 25 1 13.02 -89.47 223.62 o -10 25 1 65.59 56.24 263.63 o -7 25 1 3436.88 3574.16 441.41 o -4 25 1 3697.37 3708.23 457.95 o -1 25 1 1367.94 1502.80 373.66 o 2 25 1 3440.54 3301.76 507.33 o 5 25 1 200.85 452.00 309.23 o -30 26 1 105.95 379.70 327.69 o -27 26 1 3398.28 3234.09 506.44 o -24 26 1 30.70 45.54 257.87 o -21 26 1 408.41 495.20 280.88 o -18 26 1 1386.28 1483.83 433.61 o -15 26 1 8458.45 7493.31 811.03 o -12 26 1 6168.44 6793.77 659.22 o -9 26 1 2440.98 2344.37 395.68 o -6 26 1 17.80 -158.14 316.29 o -3 26 1 1439.30 1601.48 380.15 o 0 26 1 937.54 789.27 406.89 o 3 26 1 0.60 139.19 310.47 o -29 27 1 1114.74 850.93 416.12 o -26 27 1 25.95 -42.23 309.99 o 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