data_2241604 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 23.0375 _cell_length_b 23.0375 _cell_length_c 18.4214 _exptl_crystal_F_000 3687.00 _reflns_d_resolution_high 0.8004 _cod_data_source_file wm4004Isup4.hkl _cod_data_source_block I _shelx_title ' RCR013_0m in R3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 654.67 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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' 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 1 -22 511.93 293.48 167.87 o -2 2 -22 534.35 546.23 135.76 o 1 2 -22 949.21 1010.35 163.89 o -4 3 -22 247.53 127.00 119.79 o -1 3 -22 1094.78 955.83 160.97 o 2 3 -22 278.29 144.53 124.85 o -6 4 -22 235.55 221.97 146.56 o -3 4 -22 27.15 -21.87 111.13 o 0 4 -22 31.61 -19.21 105.58 o 3 4 -22 891.52 1221.82 391.58 o -8 5 -22 792.30 625.72 179.58 o -5 5 -22 602.15 704.89 151.49 o -2 5 -22 867.59 838.41 154.30 o 1 5 -22 809.96 1078.46 299.57 o -7 6 -22 216.68 445.19 173.83 o -4 6 -22 1984.44 3045.27 284.02 o -1 6 -22 424.40 129.03 228.96 o 2 6 -22 281.60 275.55 160.48 o -6 7 -22 560.64 543.97 182.91 o -3 7 -22 443.41 617.57 182.16 o 0 7 -22 22.20 12.51 114.15 o -5 8 -22 139.29 184.54 295.29 o -2 8 -22 30.46 209.70 222.54 o 0 0 -21 441.30 346.65 218.26 o 1 1 -21 704.49 358.90 123.69 o -1 2 -21 612.98 700.38 137.48 o 2 2 -21 583.25 479.49 126.53 o -3 3 -21 1253.77 1591.18 179.95 o 0 3 -21 149.47 142.72 113.60 o 3 3 -21 1360.01 1613.55 176.22 o -5 4 -21 157.67 238.62 115.20 o -2 4 -21 290.26 140.68 112.34 o 1 4 -21 990.48 1003.77 134.29 o 4 4 -21 221.32 240.88 116.94 o -7 5 -21 512.59 414.61 131.08 o -4 5 -21 960.83 923.41 162.17 o -1 5 -21 202.57 42.22 110.57 o 2 5 -21 418.57 565.33 128.86 o 5 5 -21 1168.87 1113.98 164.43 o -9 6 -21 112.88 138.83 117.65 o -6 6 -21 934.70 1072.39 193.67 o -3 6 -21 58.12 -49.64 145.51 o 0 6 -21 19.72 -22.55 97.18 o 3 6 -21 572.07 432.92 133.09 o -11 7 -21 369.67 375.68 127.89 o -8 7 -21 400.77 445.17 127.46 o -5 7 -21 108.28 62.56 134.43 o -2 7 -21 1014.83 1214.58 144.34 o 1 7 -21 669.73 731.69 142.92 o 4 7 -21 925.64 1238.03 169.22 o -10 8 -21 28.16 -57.61 96.88 o -7 8 -21 49.33 68.47 133.15 o -4 8 -21 911.13 1381.09 181.85 o -1 8 -21 10.61 73.32 109.41 o 2 8 -21 145.57 238.58 116.95 o -9 9 -21 152.48 317.32 122.60 o -6 9 -21 779.67 1190.59 164.27 o -3 9 -21 314.47 507.98 155.82 o 0 9 -21 267.27 211.04 115.18 o -8 10 -21 405.00 208.31 122.10 o -5 10 -21 54.75 68.66 110.79 o -2 10 -21 83.20 188.69 118.81 o -7 11 -21 216.13 220.13 124.15 o -4 11 -21 208.27 62.16 205.42 o -1 1 -20 1066.58 940.05 183.93 o -3 2 -20 191.83 147.18 105.51 o 0 2 -20 1007.71 1103.57 151.05 o -5 3 -20 974.87 768.89 115.75 o -2 3 -20 181.47 88.21 99.22 o 1 3 -20 620.26 608.38 109.44 o -7 4 -20 417.63 336.37 121.69 o -4 4 -20 228.94 252.98 113.17 o -1 4 -20 100.97 -51.18 95.04 o 2 4 -20 1096.61 1056.56 116.87 o -9 5 -20 627.64 572.92 131.57 o -6 5 -20 1256.74 1718.20 175.11 o -3 5 -20 617.29 527.51 125.07 o 0 5 -20 176.34 201.49 84.68 o 3 5 -20 2746.39 3107.05 258.22 o -11 6 -20 222.81 169.68 117.56 o -8 6 -20 676.38 796.79 118.22 o -5 6 -20 284.19 219.41 191.93 o -2 6 -20 629.16 642.47 114.89 o 1 6 -20 48.74 8.19 107.84 o 4 6 -20 481.58 358.33 167.72 o -13 7 -20 325.07 476.89 135.67 o -10 7 -20 246.93 292.55 101.33 o -7 7 -20 1095.64 1253.52 184.69 o -4 7 -20 2551.23 2337.30 222.07 o -1 7 -20 220.44 230.60 96.18 o 2 7 -20 902.42 758.97 144.72 o 5 7 -20 389.65 175.80 116.95 o -12 8 -20 283.10 410.05 128.70 o -9 8 -20 428.33 361.82 105.22 o -6 8 -20 1887.32 2439.81 203.13 o -3 8 -20 310.87 287.94 130.69 o 0 8 -20 223.54 123.92 107.44 o 3 8 -20 208.13 76.84 110.08 o 6 8 -20 820.20 984.73 161.49 o -14 9 -20 1073.89 787.45 265.34 o -11 9 -20 574.58 519.16 114.82 o -8 9 -20 209.39 137.81 91.31 o -5 9 -20 66.29 23.20 99.38 o -2 9 -20 15.68 -3.83 106.82 o 1 9 -20 710.90 540.77 136.70 o 4 9 -20 43.09 70.61 118.25 o -13 10 -20 891.19 1010.10 162.31 o -10 10 -20 38.88 -57.26 100.34 o -7 10 -20 457.96 309.53 132.82 o -4 10 -20 727.70 717.73 250.36 o -1 10 -20 224.79 112.28 116.77 o 2 10 -20 333.81 151.06 114.36 o -12 11 -20 636.59 766.04 127.48 o -9 11 -20 274.58 243.01 115.66 o -6 11 -20 109.78 154.85 114.15 o -3 11 -20 111.55 136.98 110.34 o 0 11 -20 445.25 196.22 121.78 o -11 12 -20 1224.86 1404.59 175.00 o -8 12 -20 897.64 749.96 145.52 o -5 12 -20 191.94 193.58 117.56 o -2 12 -20 116.84 149.07 120.03 o -10 13 -20 43.45 37.42 127.85 o -7 13 -20 944.12 1005.15 159.54 o -4 13 -20 834.94 627.24 176.54 o -9 14 -20 406.33 617.75 170.80 o -6 14 -20 261.53 213.78 125.58 o 0 1 -19 490.41 528.10 116.83 o -2 2 -19 1899.85 2182.48 183.46 o 1 2 -19 237.66 188.87 84.00 o -4 3 -19 1257.00 1315.94 133.85 o -1 3 -19 1201.09 1182.61 137.13 o 2 3 -19 412.20 465.00 90.16 o -6 4 -19 511.59 441.68 92.51 o -3 4 -19 682.87 576.87 123.39 o 0 4 -19 552.86 498.31 130.34 o 3 4 -19 1763.37 2148.95 159.10 o -8 5 -19 1350.69 1506.12 137.78 o -5 5 -19 3843.14 4193.95 206.01 o -2 5 -19 351.57 283.71 92.36 o 1 5 -19 654.91 603.82 97.30 o 4 5 -19 1098.20 1269.35 160.45 o -10 6 -19 1610.79 1374.13 206.70 o -7 6 -19 949.61 1161.45 128.32 o -4 6 -19 2337.92 2633.25 174.50 o -1 6 -19 597.97 668.44 98.32 o 2 6 -19 1555.41 1394.83 161.07 o 5 6 -19 217.46 443.46 125.82 o -12 7 -19 132.39 109.46 111.89 o -9 7 -19 861.63 938.09 126.01 o -6 7 -19 1206.21 1261.22 132.19 o -3 7 -19 1080.96 1217.23 129.70 o 0 7 -19 262.85 319.61 110.71 o 3 7 -19 409.63 131.39 107.05 o 6 7 -19 86.37 151.48 108.54 o -14 8 -19 349.97 334.74 126.10 o -11 8 -19 2753.92 3030.55 296.33 o -8 8 -19 394.30 282.19 94.73 o -5 8 -19 1343.52 1477.89 194.35 o -2 8 -19 542.02 650.73 112.59 o 1 8 -19 663.98 774.94 137.35 o 4 8 -19 347.92 504.66 129.87 o 7 8 -19 320.68 330.66 127.63 o -16 9 -19 186.51 336.45 130.77 o -13 9 -19 570.29 239.90 121.46 o -10 9 -19 49.87 -37.09 73.27 o -7 9 -19 210.18 221.58 93.40 o -4 9 -19 437.87 342.28 92.52 o -1 9 -19 388.06 371.36 117.65 o 2 9 -19 645.88 572.10 135.56 o 5 9 -19 243.66 274.30 124.25 o -15 10 -19 497.91 502.55 139.66 o -12 10 -19 840.32 741.34 124.16 o -9 10 -19 639.40 770.15 115.37 o -6 10 -19 3300.35 3813.47 219.90 o -3 10 -19 10.97 17.78 96.58 o 0 10 -19 243.23 93.61 104.50 o 3 10 -19 158.15 226.11 182.41 o 6 10 -19 1011.72 800.83 301.71 o -14 11 -19 918.42 768.16 155.59 o -11 11 -19 197.06 257.71 90.16 o -8 11 -19 148.22 207.18 97.42 o -5 11 -19 37.36 50.82 95.70 o -2 11 -19 1320.87 1443.72 166.32 o 1 11 -19 170.79 172.13 108.99 o 4 11 -19 439.43 511.10 138.08 o -13 12 -19 2008.64 2404.41 162.16 o -10 12 -19 82.84 -73.25 90.19 o -7 12 -19 76.94 43.40 107.07 o -4 12 -19 32.96 30.40 117.90 o -1 12 -19 562.88 481.96 129.93 o 2 12 -19 232.97 155.30 123.35 o -12 13 -19 205.68 233.36 99.87 o -9 13 -19 2847.26 3052.77 200.42 o -6 13 -19 644.82 715.85 223.20 o -3 13 -19 1353.87 1624.75 181.42 o 0 13 -19 377.60 306.52 122.32 o -14 14 -19 34.37 16.37 114.82 o -11 14 -19 232.76 258.79 103.95 o -8 14 -19 271.29 360.35 123.18 o -5 14 -19 2.42 -102.83 102.83 o -2 14 -19 260.31 352.59 120.03 o -10 15 -19 307.53 513.27 136.32 o -7 15 -19 337.10 296.38 120.39 o -4 15 -19 630.05 560.63 175.52 o -9 16 -19 259.11 122.59 121.41 o -6 16 -19 29.34 60.45 144.41 o 0 0 -18 564.79 406.56 184.02 o 1 1 -18 2169.66 2452.82 216.82 o -1 2 -18 470.97 421.29 92.38 o 2 2 -18 1327.02 1341.20 155.53 o -3 3 -18 479.57 560.59 98.86 o 0 3 -18 298.16 230.52 83.45 o 3 3 -18 1467.44 1570.17 160.87 o -5 4 -18 609.57 665.21 104.30 o -2 4 -18 1772.10 1915.90 147.41 o 1 4 -18 2531.64 2674.54 165.02 o 4 4 -18 1417.50 1204.37 126.57 o -7 5 -18 694.96 761.40 108.52 o -4 5 -18 38.51 74.05 65.49 o -1 5 -18 280.81 336.97 80.49 o 2 5 -18 1502.34 1952.75 150.66 o 5 5 -18 994.34 1059.51 143.16 o -9 6 -18 450.96 362.83 93.70 o -6 6 -18 782.29 1051.81 105.39 o -3 6 -18 2468.32 2900.82 154.63 o 0 6 -18 863.08 580.56 91.32 o 3 6 -18 2770.56 3093.47 216.60 o 6 6 -18 101.18 116.23 99.57 o -11 7 -18 1076.64 990.83 125.49 o -8 7 -18 1125.14 874.33 101.14 o -5 7 -18 1799.04 2106.89 134.32 o -2 7 -18 450.61 472.73 88.01 o 1 7 -18 190.09 361.02 111.53 o 4 7 -18 1155.38 1464.70 166.61 o 7 7 -18 575.30 505.40 127.72 o -13 8 -18 241.90 99.27 106.11 o -10 8 -18 551.24 574.30 94.06 o -7 8 -18 2909.60 3293.43 185.67 o -4 8 -18 2647.92 2955.57 155.33 o -1 8 -18 934.20 921.72 136.52 o 2 8 -18 307.81 323.97 114.24 o 5 8 -18 147.50 71.69 100.09 o 8 8 -18 191.48 161.98 112.57 o -15 9 -18 134.51 -5.31 105.15 o -12 9 -18 310.77 178.80 83.09 o -9 9 -18 764.29 771.40 99.40 o -6 9 -18 39.17 169.21 74.81 o -3 9 -18 581.94 658.18 108.46 o 0 9 -18 591.55 610.23 142.82 o 3 9 -18 765.74 770.18 136.17 o 6 9 -18 442.10 602.25 135.85 o -17 10 -18 149.50 89.75 115.24 o -14 10 -18 1258.09 1271.72 172.51 o -11 10 -18 4551.35 4536.73 204.53 o -8 10 -18 1125.95 1203.80 113.87 o -5 10 -18 353.64 508.81 145.78 o -2 10 -18 552.40 472.97 115.46 o 1 10 -18 418.38 384.83 122.98 o 4 10 -18 408.62 595.79 131.06 o 7 10 -18 295.85 473.43 135.76 o -16 11 -18 128.46 287.81 115.07 o -13 11 -18 1217.65 1297.52 124.41 o -10 11 -18 273.75 248.66 79.33 o -7 11 -18 30.95 71.41 84.18 o -4 11 -18 762.42 810.80 117.11 o -1 11 -18 312.32 144.22 105.05 o 2 11 -18 549.85 343.94 116.44 o 5 11 -18 269.16 323.15 126.20 o -15 12 -18 919.38 674.90 121.87 o -12 12 -18 363.59 340.92 83.92 o -9 12 -18 1013.93 985.66 126.69 o -6 12 -18 766.20 1109.68 148.89 o -3 12 -18 1519.93 1345.71 161.38 o 0 12 -18 86.21 79.23 98.38 o 3 12 -18 231.29 330.58 118.14 o -17 13 -18 1092.47 995.85 152.57 o -14 13 -18 170.77 142.34 78.43 o -11 13 -18 709.52 616.03 102.74 o -8 13 -18 63.66 61.85 103.38 o -5 13 -18 826.30 847.25 141.56 o -2 13 -18 1009.25 1031.52 151.45 o 1 13 -18 53.49 108.67 112.71 o 4 13 -18 438.90 371.50 132.23 o -16 14 -18 1.74 43.31 111.47 o -13 14 -18 354.17 354.16 92.56 o -10 14 -18 896.20 924.58 145.65 o 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134.73 86.45 75.92 o -3 5 -17 946.52 959.51 84.31 o 0 5 -17 181.87 144.52 69.86 o 3 5 -17 2820.52 3225.99 179.61 o -11 6 -17 1180.32 1242.68 151.94 o -8 6 -17 193.05 153.82 69.36 o -5 6 -17 3296.64 3629.01 162.89 o -2 6 -17 5340.53 6027.15 215.03 o 1 6 -17 6356.64 6977.44 313.18 o 4 6 -17 898.78 565.78 117.56 o -13 7 -17 427.51 366.46 113.17 o -10 7 -17 199.94 283.01 79.95 o -7 7 -17 420.25 290.30 75.16 o -4 7 -17 461.54 723.20 76.57 o -1 7 -17 98.98 48.86 64.44 o 2 7 -17 1299.61 1204.89 149.84 o 5 7 -17 496.33 489.94 118.39 o -15 8 -17 195.76 104.82 132.65 o -12 8 -17 279.99 185.87 76.97 o -9 8 -17 901.90 893.04 102.92 o -6 8 -17 1524.25 1675.62 122.79 o -3 8 -17 62.61 137.51 70.32 o 0 8 -17 814.39 656.15 122.26 o 3 8 -17 360.26 126.10 99.06 o 6 8 -17 813.53 818.66 138.32 o -17 9 -17 188.19 202.43 115.06 o -14 9 -17 421.88 516.38 124.74 o -11 9 -17 36.03 120.22 72.31 o -8 9 -17 54.18 -37.40 61.06 o -5 9 -17 2823.56 2973.31 181.98 o -2 9 -17 1631.37 1598.47 159.62 o 1 9 -17 1009.54 1160.63 147.09 o 4 9 -17 394.48 439.54 120.05 o 7 9 -17 582.17 601.83 132.69 o -19 10 -17 179.61 82.06 113.96 o -16 10 -17 486.10 362.13 122.60 o -13 10 -17 1459.86 1410.33 124.72 o -10 10 -17 73.89 139.29 67.51 o -7 10 -17 2651.58 2635.47 150.50 o -4 10 -17 398.34 315.00 90.47 o -1 10 -17 1178.42 1328.35 204.15 o 2 10 -17 503.20 602.64 124.30 o 5 10 -17 293.80 317.74 117.47 o 8 10 -17 289.76 371.88 121.19 o -18 11 -17 301.67 425.35 129.73 o -15 11 -17 1208.41 1222.77 135.66 o -12 11 -17 638.44 630.97 88.11 o -9 11 -17 163.01 73.17 65.72 o -6 11 -17 339.74 333.13 96.03 o -3 11 -17 526.11 585.29 118.60 o 0 11 -17 201.64 50.05 93.83 o 3 11 -17 714.88 973.81 229.53 o 6 11 -17 295.45 512.51 133.11 o -17 12 -17 351.33 264.62 103.20 o -14 12 -17 936.63 1162.71 109.74 o -11 12 -17 1724.15 1594.16 119.90 o -8 12 -17 3.44 -12.88 78.54 o -5 12 -17 1045.26 1078.98 142.84 o -2 12 -17 2349.02 2539.21 209.48 o 1 12 -17 2085.58 2169.55 194.58 o 4 12 -17 1160.12 1158.40 160.17 o 7 12 -17 966.54 858.44 160.80 o -16 13 -17 1039.68 1173.78 139.20 o -13 13 -17 2323.53 2465.35 154.85 o -10 13 -17 415.50 213.21 91.66 o -7 13 -17 806.49 701.80 130.01 o -4 13 -17 4037.11 3883.62 206.25 o -1 13 -17 541.23 501.01 125.82 o 2 13 -17 373.57 269.37 116.74 o 5 13 -17 32.86 71.66 108.69 o -18 14 -17 164.32 88.24 89.31 o -15 14 -17 176.63 157.55 85.14 o -12 14 -17 429.95 408.13 93.73 o -9 14 -17 217.56 262.98 108.31 o -6 14 -17 220.64 174.36 107.65 o -3 14 -17 2706.06 2949.71 213.31 o 0 14 -17 612.41 591.45 131.49 o 3 14 -17 150.00 63.04 113.60 o -17 15 -17 861.83 1112.95 139.92 o -14 15 -17 489.69 534.19 100.36 o -11 15 -17 1058.64 982.32 146.42 o -8 15 -17 503.76 388.03 121.15 o -5 15 -17 1744.02 1751.18 183.59 o -2 15 -17 209.18 262.11 116.83 o 1 15 -17 432.77 545.03 134.59 o -16 16 -17 694.60 552.79 107.36 o -13 16 -17 535.79 415.68 107.13 o -10 16 -17 1724.67 1853.77 192.33 o -7 16 -17 81.55 9.46 97.17 o -4 16 -17 147.88 151.31 111.19 o -1 16 -17 565.91 736.67 141.17 o -15 17 -17 286.80 191.79 106.35 o -12 17 -17 1651.92 1871.66 256.56 o -9 17 -17 307.38 578.66 135.29 o -6 17 -17 68.67 66.51 109.86 o -3 17 -17 19.17 -45.37 104.58 o -14 18 -17 49.60 -97.33 97.33 o -11 18 -17 145.97 -10.35 104.00 o -8 18 -17 654.98 770.91 142.21 o -5 18 -17 132.00 72.34 116.09 o -10 19 -17 630.33 501.31 141.56 o -7 19 -17 174.76 222.98 125.70 o 0 1 -16 1977.50 2061.92 109.98 o -2 2 -16 323.56 411.66 72.63 o 1 2 -16 5979.89 6077.51 189.11 o -4 3 -16 173.66 195.18 59.69 o -1 3 -16 4060.80 3899.71 147.85 o 2 3 -16 1123.95 1359.43 110.17 o -6 4 -16 965.03 986.10 86.48 o -3 4 -16 4017.50 4004.47 160.45 o 0 4 -16 1371.24 1441.26 108.71 o 3 4 -16 3630.21 3618.24 193.34 o -8 5 -16 4993.38 4874.07 188.43 o -5 5 -16 642.20 671.57 70.39 o -2 5 -16 2811.65 2652.91 137.50 o 1 5 -16 1258.29 1262.74 108.70 o 4 5 -16 2485.90 2792.70 161.46 o -10 6 -16 1736.69 1777.59 122.14 o -7 6 -16 754.81 709.18 79.62 o -4 6 -16 7679.37 7742.49 204.24 o -1 6 -16 2467.01 2592.66 138.00 o 2 6 -16 2080.75 2003.54 141.52 o 5 6 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