data_2241047 _cell_angle_alpha 90.000 _cell_angle_beta 110.174 _cell_angle_gamma 90.000 _cell_length_a 31.0939 _cell_length_b 12.2704 _cell_length_c 11.8851 _exptl_crystal_F_000 2424.00 _reflns_d_resolution_high 0.7990 _cod_data_source_file zl2637Isup3.hkl _cod_data_source_block I _shelx_title ' CCG_IJL01_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 731.25 _shelx_f_squared_multiplier 1.000 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' 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 136254.73 138456.75 2445.73 o 6 0 0 453294.22 459240.47 8037.23 o 8 0 0 45502.56 42895.98 917.27 o 10 0 0 281362.22 284183.19 5766.41 o 12 0 0 451214.50 449915.16 9085.53 o 14 0 0 148724.22 141407.89 2989.75 o 16 0 0 128523.06 120602.11 2594.99 o 18 0 0 71525.30 70023.12 1773.55 o 20 0 0 17320.88 17869.06 630.62 o 22 0 0 52611.09 54508.15 2842.97 o 24 0 0 61422.08 63077.28 1613.50 o 26 0 0 48589.07 50404.82 1338.45 o 28 0 0 54625.44 55075.55 1928.98 o 30 0 0 11338.26 11393.62 1403.81 o 32 0 0 6213.94 6570.55 1211.59 o 34 0 0 5957.80 4980.34 1182.47 o 36 0 0 5228.28 4788.12 1240.72 o 1 1 0 3680.31 3664.02 95.74 o 3 1 0 1979.79 2111.93 77.72 o 5 1 0 1500.21 1358.63 66.38 o 7 1 0 806.14 818.37 69.65 o 9 1 0 2869.04 2943.72 160.76 o 11 1 0 4328.44 4509.53 171.70 o 13 1 0 87.63 55.06 99.79 o 15 1 0 8222.90 8583.55 265.59 o 17 1 0 62.40 170.59 119.62 o 19 1 0 514.31 1073.95 272.98 o 21 1 0 400.71 164.26 252.23 o 23 1 0 860.11 614.83 240.44 o 25 1 0 3093.61 3459.52 521.97 o 27 1 0 35.94 -77.56 263.32 o 29 1 0 56.69 -157.14 285.86 o 31 1 0 2163.90 1975.39 487.14 o 33 1 0 441.03 280.28 457.67 o 35 1 0 82.72 -462.15 673.35 o 0 2 0 14211.27 14592.10 269.66 o 2 2 0 4161.42 4894.73 97.96 o 4 2 0 2598.52 3084.28 116.78 o 6 2 0 4825.28 4931.94 172.24 o 8 2 0 13514.67 13688.75 272.99 o 10 2 0 18800.96 18153.51 442.20 o 12 2 0 25061.91 24810.63 590.50 o 14 2 0 55439.29 55599.45 1369.60 o 16 2 0 14634.13 16379.48 624.68 o 18 2 0 697.52 850.75 193.74 o 20 2 0 10919.19 10647.76 436.81 o 22 2 0 1420.66 1815.08 262.90 o 24 2 0 2967.22 3338.77 328.90 o 26 2 0 6812.03 7906.18 464.95 o 28 2 0 1664.39 1519.52 327.59 o 30 2 0 3704.76 3770.70 424.31 o 32 2 0 989.58 1164.82 341.81 o 34 2 0 66.90 138.45 439.19 o 36 2 0 645.49 751.98 751.48 o 1 3 0 13408.90 13424.95 185.17 o 3 3 0 1011.01 1079.29 121.47 o 5 3 0 59886.77 62969.60 956.07 o 7 3 0 2846.80 2791.98 144.54 o 9 3 0 6648.93 6351.24 183.38 o 11 3 0 3520.06 3149.08 188.36 o 13 3 0 224.53 63.80 130.71 o 15 3 0 13028.74 12358.43 419.36 o 17 3 0 4999.63 5700.48 370.78 o 19 3 0 297.46 76.92 372.11 o 21 3 0 527.07 626.96 234.35 o 23 3 0 1018.57 1093.91 260.83 o 25 3 0 30.23 -51.45 246.46 o 27 3 0 1118.70 613.26 294.66 o 29 3 0 3145.48 2754.66 368.93 o 31 3 0 426.48 -67.98 302.74 o 33 3 0 1396.48 1168.86 361.74 o 35 3 0 16.22 -368.24 368.24 o 0 4 0 262150.56 270541.09 4443.91 o 2 4 0 298346.50 307989.12 4281.50 o 4 4 0 232025.17 235281.72 3011.58 o 6 4 0 53512.46 53590.54 908.28 o 8 4 0 202256.52 204080.45 3026.02 o 10 4 0 139072.23 137610.16 2086.15 o 12 4 0 106872.21 103166.82 1756.30 o 14 4 0 174937.58 171166.19 2849.86 o 16 4 0 81655.45 79334.91 1428.00 o 18 4 0 32374.84 32075.22 895.00 o 20 4 0 25816.42 27667.17 742.56 o 22 4 0 12325.66 11776.87 650.75 o 24 4 0 17203.89 17692.53 623.90 o 26 4 0 40252.21 40364.01 1046.56 o 28 4 0 21479.39 22902.82 818.64 o 30 4 0 5690.53 6969.00 481.86 o 32 4 0 7865.36 8238.94 532.30 o 34 4 0 2215.73 3071.99 490.03 o 1 5 0 859.09 786.94 56.71 o 3 5 0 17.50 -32.83 51.11 o 5 5 0 1943.21 1837.19 86.13 o 7 5 0 12105.36 13352.28 517.09 o 9 5 0 955.33 930.05 102.92 o 11 5 0 591.17 560.74 132.42 o 13 5 0 1910.86 1700.56 149.79 o 15 5 0 80.31 189.75 144.34 o 17 5 0 3027.51 3276.34 232.06 o 19 5 0 8336.11 8390.44 393.73 o 21 5 0 389.33 341.98 221.35 o 23 5 0 1597.74 2149.79 310.24 o 25 5 0 668.48 650.42 436.35 o 27 5 0 645.47 1333.34 311.08 o 29 5 0 2416.01 2606.99 366.47 o 31 5 0 123.21 -237.20 303.05 o 33 5 0 16.57 275.81 388.52 o 0 6 0 90279.58 91053.41 1736.79 o 2 6 0 100071.32 101087.15 1575.28 o 4 6 0 76999.44 80885.61 1159.57 o 6 6 0 28120.77 26679.10 471.39 o 8 6 0 10844.03 9407.29 246.51 o 10 6 0 31838.30 31581.45 611.22 o 12 6 0 97994.08 96776.26 1523.83 o 14 6 0 69083.02 66237.91 1104.08 o 16 6 0 65796.30 65402.17 1112.86 o 18 6 0 15395.09 15265.39 462.17 o 20 6 0 11127.73 11607.07 422.42 o 22 6 0 25663.89 26656.56 772.41 o 24 6 0 24313.62 25369.55 772.49 o 26 6 0 23169.89 24413.83 786.36 o 28 6 0 14628.66 15730.58 632.10 o 30 6 0 5218.96 5682.59 448.29 o 32 6 0 2757.89 3051.14 911.61 o 1 7 0 23568.10 23971.14 404.53 o 3 7 0 418.94 372.84 235.33 o 5 7 0 96.38 -137.89 137.89 o 7 7 0 9254.55 9382.68 268.71 o 9 7 0 8186.53 8087.44 238.93 o 11 7 0 1525.99 1345.44 157.62 o 13 7 0 11342.01 11268.49 350.13 o 15 7 0 249.71 349.80 172.17 o 17 7 0 2235.83 2074.67 291.74 o 19 7 0 8752.24 8546.92 512.86 o 21 7 0 52.35 -106.18 203.60 o 23 7 0 1473.59 987.06 249.45 o 25 7 0 1389.40 1439.33 418.86 o 27 7 0 33.40 -170.21 272.78 o 29 7 0 2570.18 2087.86 345.62 o 31 7 0 1802.85 1374.71 646.57 o 0 8 0 24690.98 25950.36 586.61 o 2 8 0 23081.18 22265.40 529.17 o 4 8 0 20428.21 19731.67 403.69 o 6 8 0 9311.79 8608.88 270.95 o 8 8 0 9187.04 8730.09 279.14 o 10 8 0 11794.39 10210.39 338.44 o 12 8 0 13565.82 12853.31 413.99 o 14 8 0 7728.15 7225.27 637.88 o 16 8 0 6546.92 6503.34 369.58 o 18 8 0 6815.94 6629.11 366.48 o 20 8 0 3555.91 3123.04 304.17 o 22 8 0 4799.93 4245.93 353.05 o 24 8 0 3132.92 3140.04 346.86 o 26 8 0 2445.96 2619.83 351.04 o 28 8 0 1711.59 2222.17 562.24 o 30 8 0 1506.13 2578.47 475.90 o 1 9 0 6.17 229.97 173.16 o 3 9 0 5329.91 5067.29 399.28 o 5 9 0 2251.59 2024.00 169.44 o 7 9 0 113.46 -125.37 125.37 o 9 9 0 38.32 125.56 147.01 o 11 9 0 51.05 -83.09 157.62 o 13 9 0 117.47 -58.12 216.08 o 15 9 0 7310.64 7014.83 386.55 o 17 9 0 3064.42 2904.24 313.84 o 19 9 0 274.22 580.92 388.43 o 21 9 0 888.48 857.78 260.62 o 23 9 0 42.64 -239.50 239.50 o 25 9 0 75.42 -139.81 262.77 o 27 9 0 3504.37 4064.26 625.06 o 29 9 0 1396.87 998.23 474.73 o 0 10 0 36775.51 33068.28 1607.69 o 2 10 0 33915.27 33371.65 1147.10 o 4 10 0 38828.03 37447.05 935.98 o 6 10 0 29990.68 30271.37 798.10 o 8 10 0 19834.06 19381.51 622.39 o 10 10 0 34222.53 32854.62 760.40 o 12 10 0 42146.27 41165.61 920.10 o 14 10 0 20193.79 18819.21 728.10 o 16 10 0 32282.15 31989.52 1500.25 o 18 10 0 22988.33 21932.98 716.03 o 20 10 0 9881.88 9799.27 804.95 o 22 10 0 10969.89 11120.01 512.37 o 24 10 0 9761.85 10257.54 582.06 o 26 10 0 6618.39 6075.85 579.58 o 1 11 0 82.23 64.19 302.21 o 3 11 0 355.53 260.43 201.25 o 5 11 0 1694.00 1547.77 316.76 o 7 11 0 306.51 -19.63 188.87 o 9 11 0 151.42 95.30 198.70 o 11 11 0 87.75 -86.88 198.41 o 13 11 0 99.81 181.94 263.28 o 15 11 0 1335.05 1587.88 544.24 o 17 11 0 2856.76 2495.64 320.83 o 19 11 0 166.46 325.08 264.92 o 21 11 0 51.87 -222.79 289.17 o 23 11 0 19.28 326.20 378.62 o 25 11 0 89.34 274.33 591.23 o 0 12 0 92.67 -209.70 466.00 o 2 12 0 2241.31 2285.75 405.32 o 4 12 0 657.80 420.12 218.55 o 6 12 0 378.21 290.86 217.47 o 8 12 0 1369.50 1236.64 244.49 o 10 12 0 498.61 422.16 363.11 o 12 12 0 28.06 3.17 279.46 o 14 12 0 209.43 76.88 242.74 o 16 12 0 224.47 347.80 256.35 o 18 12 0 149.22 100.75 301.24 o 20 12 0 1131.49 1001.89 401.92 o 22 12 0 24.83 -52.42 396.10 o 1 13 0 1099.72 1371.96 403.59 o 3 13 0 191.88 260.53 309.91 o 5 13 0 5.14 68.98 226.14 o 7 13 0 1874.54 1800.98 280.33 o 9 13 0 42.88 -221.01 231.20 o 11 13 0 352.03 257.38 401.16 o 13 13 0 72.56 -274.15 274.15 o 15 13 0 956.74 751.42 355.32 o 17 13 0 2277.99 2329.98 442.70 o 19 13 0 1311.90 1141.69 425.22 o 0 14 0 6098.20 5609.43 832.97 o 2 14 0 8059.20 7388.64 441.73 o 4 14 0 8443.05 8203.70 688.71 o 6 14 0 4803.83 4712.39 489.30 o 8 14 0 8032.15 8585.99 646.57 o 10 14 0 5441.42 5440.51 524.25 o 12 14 0 2187.90 1863.99 407.75 o 14 14 0 6114.19 5760.88 576.67 o 1 15 0 89.83 -122.32 320.37 o 3 15 0 76.85 29.12 332.02 o 5 15 0 52.35 221.35 337.85 o 7 15 0 3.56 -64.07 326.20 o -37 1 1 1570.56 1154.48 759.86 o -35 1 1 2953.87 3398.04 1890.20 o -33 1 1 4366.53 4588.94 438.56 o -31 1 1 8284.14 7994.57 504.53 o -29 1 1 23535.38 24490.45 793.96 o -27 1 1 20340.79 20434.03 892.38 o -25 1 1 13526.22 14022.74 475.59 o -23 1 1 15805.40 15748.83 482.36 o -21 1 1 24903.98 25168.67 605.68 o -19 1 1 25751.81 28286.88 800.26 o -17 1 1 119331.38 118601.54 1974.50 o -15 1 1 105314.80 101429.69 1698.71 o -13 1 1 93678.49 93297.88 1550.05 o -11 1 1 125036.91 122268.54 1808.18 o -9 1 1 4875.42 4434.62 125.20 o -7 1 1 30241.07 29119.95 426.97 o -5 1 1 147503.97 151321.33 2111.69 o -3 1 1 146514.95 155355.91 2019.31 o -1 1 1 37980.86 42745.31 610.65 o 1 1 1 42166.15 47213.45 792.30 o 3 1 1 94943.92 97605.66 1573.51 o 5 1 1 57555.68 55164.50 787.26 o 7 1 1 134738.27 137909.94 1789.74 o 9 1 1 15257.88 13773.11 335.22 o 11 1 1 109596.73 106335.18 1792.91 o 13 1 1 81967.36 81364.09 1422.25 o 15 1 1 28072.83 28318.48 623.15 o 17 1 1 29786.94 28915.36 737.47 o 19 1 1 8541.01 8527.11 360.02 o 21 1 1 8146.07 8245.31 370.82 o 23 1 1 30182.75 28291.94 1831.95 o 25 1 1 13513.69 15117.44 1155.63 o 27 1 1 3028.07 3157.35 493.81 o 29 1 1 7951.21 7227.21 627.96 o 31 1 1 2255.77 2508.16 510.28 o 33 1 1 376.58 452.39 685.34 o 35 1 1 2414.76 2690.31 823.28 o -36 2 1 386.17 3.13 389.75 o -34 2 1 14.05 -276.26 304.03 o -32 2 1 596.88 430.08 333.40 o -30 2 1 1164.69 422.79 306.02 o -28 2 1 984.40 866.10 292.24 o -26 2 1 1116.08 1454.36 286.56 o -24 2 1 3528.94 3864.30 335.85 o -22 2 1 622.60 530.85 179.74 o -20 2 1 697.28 944.77 190.18 o -18 2 1 4596.86 4626.62 244.00 o -16 2 1 11810.83 11253.04 348.03 o -14 2 1 19019.29 18355.03 431.17 o -12 2 1 20376.47 19450.13 423.13 o -10 2 1 5203.80 4757.46 153.46 o -8 2 1 48811.96 50763.54 713.53 o -6 2 1 105613.36 110324.90 1488.75 o -4 2 1 41902.25 44805.72 543.11 o -2 2 1 39098.20 46028.29 1605.85 o 0 2 1 29188.72 33546.27 612.08 o 2 2 1 18248.18 18923.52 285.02 o 4 2 1 19228.16 19892.99 334.43 o 6 2 1 10081.58 10106.17 217.07 o 8 2 1 17900.80 17679.95 373.69 o 10 2 1 47814.46 48041.96 872.38 o 12 2 1 35472.90 35156.98 691.59 o 14 2 1 10889.20 11580.52 671.49 o 16 2 1 14664.42 14781.34 466.21 o 18 2 1 10299.88 10451.52 485.12 o 20 2 1 4266.02 4574.12 315.75 o 22 2 1 17931.63 16574.77 883.64 o 24 2 1 3778.00 4312.21 396.84 o 26 2 1 8330.12 8703.25 481.91 o 28 2 1 8246.39 8877.04 662.84 o 30 2 1 1062.58 898.69 455.11 o 32 2 1 797.29 364.65 461.71 o 34 2 1 2372.21 3256.36 1217.42 o -35 3 1 5427.54 5945.54 650.25 o -33 3 1 5476.72 6416.18 480.31 o -31 3 1 15023.84 15106.92 639.98 o -29 3 1 34974.79 36994.24 1006.89 o -27 3 1 33401.91 35135.07 958.26 o -25 3 1 50747.41 54458.13 1255.22 o -23 3 1 32338.12 34118.96 887.67 o -21 3 1 37463.49 37952.22 920.62 o -19 3 1 84295.12 85256.91 1712.34 o -17 3 1 85140.20 82702.50 1641.21 o -15 3 1 129885.77 128242.02 2407.48 o -13 3 1 250201.81 246444.36 4441.10 o -11 3 1 57340.80 56355.08 1204.46 o -9 3 1 126984.08 126524.25 1856.03 o -7 3 1 136666.75 139668.86 2067.29 o -5 3 1 80744.50 82418.31 1225.46 o -3 3 1 534728.62 571705.19 8237.11 o -1 3 1 378343.22 410999.25 5003.52 o 1 3 1 150120.69 156047.02 1824.41 o 3 3 1 357407.09 364288.50 4917.20 o 5 3 1 45686.95 43896.32 753.53 o 7 3 1 75147.27 75816.84 1277.19 o 9 3 1 232796.77 231136.20 3752.05 o 11 3 1 193614.56 189888.08 3119.28 o 13 3 1 130001.41 126912.45 2145.53 o 15 3 1 134230.47 133136.33 2260.88 o 17 3 1 32489.03 32370.65 791.22 o 19 3 1 23867.86 24155.81 717.17 o 21 3 1 29282.22 31703.35 998.82 o 23 3 1 36909.02 36622.44 940.27 o 25 3 1 43880.74 43812.96 1093.05 o 27 3 1 23601.90 24735.96 794.70 o 29 3 1 11170.78 10830.95 556.35 o 31 3 1 8016.13 8398.45 688.24 o 33 3 1 4263.76 5613.43 1217.42 o -36 4 1 124.21 -9.60 417.73 o -34 4 1 22.75 195.42 342.19 o -32 4 1 1453.46 2486.59 492.51 o -30 4 1 1281.81 1635.95 342.97 o -28 4 1 1291.87 2004.02 430.40 o -26 4 1 2983.61 2850.09 332.11 o -24 4 1 2288.82 2242.14 303.93 o -22 4 1 144.60 166.28 217.43 o -20 4 1 2408.76 2904.09 375.72 o -18 4 1 8243.05 8308.56 638.98 o -16 4 1 19829.11 20063.86 560.33 o -14 4 1 526.09 138.25 174.48 o -12 4 1 2449.92 2649.11 146.40 o -10 4 1 15419.02 15798.35 352.98 o -8 4 1 2411.47 2495.75 107.65 o -6 4 1 211.79 158.32 63.81 o -4 4 1 98268.00 102063.66 1525.30 o -2 4 1 14537.79 14579.25 275.99 o 0 4 1 2672.19 2740.59 155.43 o 2 4 1 15543.63 16027.12 276.69 o 4 4 1 3731.27 3504.18 98.53 o 6 4 1 8132.60 8613.13 183.49 o 8 4 1 22897.52 22903.90 1098.83 o 10 4 1 8601.38 8436.00 262.99 o 12 4 1 8411.28 7578.87 275.14 o 14 4 1 361.18 290.37 168.25 o 16 4 1 3423.03 3291.68 325.09 o 18 4 1 1359.98 1952.38 243.27 o 20 4 1 741.81 1044.70 285.02 o 22 4 1 537.82 298.49 238.21 o 24 4 1 4542.62 5112.23 464.70 o 26 4 1 15.47 276.66 353.96 o 28 4 1 669.78 183.77 285.20 o 30 4 1 289.64 204.72 309.68 o 32 4 1 233.77 454.23 723.52 o 34 4 1 478.96 1198.79 783.99 o -35 5 1 75.09 -4.12 458.97 o -33 5 1 4.98 374.91 324.36 o -31 5 1 1143.96 947.71 326.65 o -29 5 1 777.10 958.86 318.66 o -27 5 1 269.76 -1.93 275.96 o -25 5 1 6490.70 6426.18 417.40 o -23 5 1 2779.89 2488.51 345.91 o -21 5 1 2021.40 1633.03 328.99 o -19 5 1 1846.06 1984.87 275.35 o -17 5 1 3493.94 3676.60 569.20 o -15 5 1 660.71 309.21 135.80 o -13 5 1 164.13 26.03 112.27 o -11 5 1 3619.17 3692.51 151.97 o -9 5 1 6103.65 7519.63 353.41 o -7 5 1 422.41 496.80 109.10 o -5 5 1 402.93 311.85 71.01 o -3 5 1 10527.39 9973.89 266.04 o -1 5 1 1957.92 1895.99 88.38 o 1 5 1 6857.76 7438.94 278.00 o 3 5 1 1688.71 1505.99 85.06 o 5 5 1 1090.93 1098.79 67.02 o 7 5 1 447.62 410.09 86.47 o 9 5 1 1087.00 770.52 103.51 o 11 5 1 300.56 209.34 118.14 o 13 5 1 173.29 95.72 148.21 o 15 5 1 3399.22 3260.16 220.77 o 17 5 1 5901.88 7114.96 565.83 o 19 5 1 2717.05 2643.80 263.48 o 21 5 1 2817.52 2994.98 297.90 o 23 5 1 263.97 617.87 252.17 o 25 5 1 34.34 -143.37 251.21 o 27 5 1 35.76 400.37 283.93 o 29 5 1 519.54 45.37 306.96 o 31 5 1 0.39 409.97 379.40 o 33 5 1 104.23 551.56 648.46 o -34 6 1 192.86 1010.32 462.80 o -32 6 1 295.56 372.54 392.64 o -30 6 1 703.70 1102.53 340.26 o -28 6 1 21.08 500.06 292.25 o -26 6 1 20.61 -152.61 272.58 o -24 6 1 27.27 -12.37 225.25 o -22 6 1 512.44 367.62 208.16 o -20 6 1 6.33 -15.66 206.60 o -18 6 1 4511.89 4299.48 270.93 o -16 6 1 226.19 -18.09 149.70 o -14 6 1 5310.91 4933.59 285.25 o -12 6 1 2328.22 2359.94 140.89 o -10 6 1 12816.75 12879.63 355.49 o -8 6 1 2400.15 2689.79 213.37 o -6 6 1 48.17 -24.29 100.01 o -4 6 1 137.84 250.93 75.90 o -2 6 1 1730.32 1633.34 105.41 o 0 6 1 16453.71 16303.83 297.30 o 2 6 1 51025.24 50930.68 831.66 o 4 6 1 8367.86 8628.41 194.72 o 6 6 1 4550.38 4535.07 139.80 o 8 6 1 6050.14 6142.35 200.84 o 10 6 1 669.34 487.72 99.32 o 12 6 1 8836.95 7906.64 261.54 o 14 6 1 32531.80 32541.91 729.28 o 16 6 1 10367.44 10034.82 581.49 o 18 6 1 486.53 591.34 216.95 o 20 6 1 2530.90 2782.17 378.34 o 22 6 1 440.83 486.71 255.69 o 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