data_2240815 _cell_angle_alpha 90.000 _cell_angle_beta 98.673 _cell_angle_gamma 90.000 _cell_length_a 29.6945 _cell_length_b 7.7536 _cell_length_c 13.1248 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file gk2633Isup2.hkl _cod_data_source_block I _shelx_title ' 34CLTHALICACID in C2/c COLORLESS PLATE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 448.01 _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 0 463.27 236.61 43.88 o 6 0 0 172.81 172.04 16.85 o 8 0 0 20700.52 20345.29 400.26 o 10 0 0 2.14 20.11 17.85 o 12 0 0 31847.29 30132.44 505.75 o 14 0 0 2685.27 2346.40 58.52 o 16 0 0 17276.37 17995.51 314.28 o 18 0 0 2435.43 2406.84 66.06 o 20 0 0 1433.15 1193.98 52.17 o 22 0 0 216.47 225.89 34.11 o 24 0 0 8920.37 9559.20 192.92 o 26 0 0 3207.38 3534.00 98.59 o 28 0 0 22.33 42.73 34.45 o 30 0 0 508.41 600.82 65.85 o 32 0 0 264.76 188.01 94.34 o 34 0 0 3.43 6.27 52.66 o 36 0 0 2.73 -83.02 55.35 o 3 1 0 10603.11 9109.75 176.86 o 5 1 0 4371.50 3904.90 62.59 o 7 1 0 1125.97 997.90 21.96 o 9 1 0 1712.01 1705.44 30.69 o 11 1 0 5442.43 5213.63 76.93 o 13 1 0 197.46 198.58 16.09 o 15 1 0 888.44 695.00 27.85 o 17 1 0 278.09 248.10 20.78 o 19 1 0 130.57 129.20 42.78 o 21 1 0 503.01 485.16 30.26 o 23 1 0 7530.34 7968.95 117.40 o 25 1 0 157.79 110.86 26.07 o 27 1 0 1056.86 1207.78 45.16 o 29 1 0 3.92 -7.05 28.44 o 31 1 0 112.79 110.41 38.63 o 33 1 0 210.41 234.81 42.51 o 35 1 0 0.92 -11.80 47.69 o 37 1 0 156.46 33.19 65.27 o 4 2 0 4064.01 4021.78 55.00 o 6 2 0 910.26 809.76 17.13 o 8 2 0 381.78 358.25 14.09 o 10 2 0 979.13 796.85 41.40 o 12 2 0 1535.46 1621.29 33.31 o 14 2 0 601.43 571.02 23.79 o 16 2 0 584.64 689.43 27.22 o 18 2 0 274.21 214.99 23.18 o 20 2 0 2044.61 2178.41 53.33 o 22 2 0 703.18 654.24 35.55 o 24 2 0 546.93 524.19 35.92 o 26 2 0 209.14 143.45 29.43 o 28 2 0 522.97 538.76 58.04 o 30 2 0 255.33 247.75 73.42 o 32 2 0 62.64 -1.93 51.54 o 34 2 0 628.04 699.25 79.34 o 36 2 0 113.74 44.66 64.28 o 3 3 0 191.80 219.82 20.56 o 5 3 0 20686.12 14267.70 4884.23 o 7 3 0 4095.24 4081.78 83.54 o 9 3 0 234.66 264.07 15.03 o 11 3 0 4419.50 4514.29 64.14 o 13 3 0 6296.90 6440.93 87.62 o 15 3 0 2208.97 2183.92 46.79 o 17 3 0 2359.78 2331.74 51.45 o 19 3 0 1939.43 2006.04 51.40 o 21 3 0 21.42 -36.68 24.45 o 23 3 0 422.70 290.44 36.09 o 25 3 0 1298.79 1060.83 124.88 o 27 3 0 37.76 13.20 47.57 o 29 3 0 731.88 619.25 123.98 o 31 3 0 797.20 732.49 107.51 o 33 3 0 208.64 197.46 65.82 o 35 3 0 0.33 22.39 73.50 o 4 4 0 6625.46 7329.59 128.30 o 6 4 0 389.15 373.95 23.46 o 8 4 0 3507.10 3833.02 112.10 o 10 4 0 1346.91 1491.81 37.27 o 12 4 0 4774.10 4687.37 98.45 o 14 4 0 9.40 28.95 16.01 o 16 4 0 530.68 492.50 33.22 o 18 4 0 87.40 60.15 36.85 o 20 4 0 46.36 27.91 39.49 o 22 4 0 116.54 96.21 41.80 o 24 4 0 209.91 111.21 44.67 o 26 4 0 45.32 -29.20 44.27 o 28 4 0 177.94 94.87 50.91 o 30 4 0 2.70 63.10 51.54 o 32 4 0 88.19 58.46 56.23 o 34 4 0 77.25 35.99 60.56 o 3 5 0 99.94 102.45 30.72 o 5 5 0 207.49 209.82 19.45 o 7 5 0 5.53 8.19 19.91 o 9 5 0 0.05 2.85 23.12 o 11 5 0 1916.28 2045.47 55.57 o 13 5 0 1246.78 1312.22 67.14 o 15 5 0 4537.77 4797.94 112.14 o 17 5 0 155.29 125.95 32.74 o 19 5 0 377.26 314.26 37.40 o 21 5 0 156.76 115.68 42.47 o 23 5 0 0.00 -61.37 40.91 o 25 5 0 38.79 -20.05 44.67 o 27 5 0 3.74 34.79 48.70 o 29 5 0 7.15 -73.48 72.40 o 31 5 0 36.01 0.29 53.37 o 4 6 0 54.35 48.67 28.52 o 6 6 0 155.39 128.46 34.02 o 8 6 0 2003.15 2034.10 57.72 o 10 6 0 19.56 -12.73 36.82 o 12 6 0 2223.76 2110.89 63.02 o 14 6 0 4.38 -13.14 26.88 o 16 6 0 4.18 -18.27 28.03 o 18 6 0 218.20 247.28 36.73 o 20 6 0 14.75 -7.33 31.98 o 22 6 0 377.67 375.99 70.21 o 24 6 0 14.49 -61.20 44.67 o 26 6 0 1.30 -80.81 60.33 o 28 6 0 121.47 83.52 56.48 o 3 7 0 212.35 234.76 61.43 o 5 7 0 590.61 583.60 78.98 o 7 7 0 558.31 565.33 59.12 o 9 7 0 3.73 -12.12 26.65 o 11 7 0 50.56 33.33 33.71 o 13 7 0 592.84 623.63 50.81 o 15 7 0 3.34 -3.66 30.35 o 17 7 0 450.95 507.11 45.13 o 19 7 0 447.04 426.15 55.06 o 21 7 0 7.03 -60.33 44.99 o 23 7 0 438.25 548.64 64.37 o 25 7 0 25.33 31.21 55.06 o 0 8 0 303.64 272.05 70.21 o 2 8 0 83.25 43.88 54.85 o 4 8 0 2.12 2.19 50.46 o 6 8 0 31.94 -32.91 50.46 o 8 8 0 71.22 107.51 59.24 o 10 8 0 209.75 227.82 47.79 o 12 8 0 15.40 -1.35 31.62 o 14 8 0 53.25 53.14 41.80 o 16 8 0 18.28 -10.20 81.18 o 18 8 0 20.33 -37.82 45.75 o 20 8 0 46.39 19.75 49.64 o 22 8 0 0.49 -6.55 52.68 o 1 9 0 25.07 31.90 39.98 o 3 9 0 31.22 6.58 54.85 o 5 9 0 0.15 39.49 57.04 o 7 9 0 4.24 52.66 59.24 o 11 9 0 102.78 30.72 61.43 o 13 9 0 1.11 1.10 43.11 o 15 9 0 42.05 -7.79 46.46 o -37 1 1 577.09 732.79 118.48 o -35 1 1 1.90 -41.36 39.22 o -33 1 1 31.77 34.17 37.05 o -31 1 1 75.83 57.48 40.95 o -29 1 1 789.87 811.61 41.96 o -27 1 1 2.10 -32.99 22.00 o -25 1 1 2195.76 2233.96 60.75 o -23 1 1 3859.49 4054.03 79.18 o -21 1 1 340.78 350.10 27.03 o -19 1 1 94.21 71.10 19.17 o -17 1 1 38.59 30.37 16.15 o -15 1 1 6192.65 6516.72 96.71 o -13 1 1 2607.13 2699.97 48.37 o -11 1 1 12835.24 12742.56 169.08 o -9 1 1 58.81 37.87 9.73 o -7 1 1 8375.61 7339.19 80.16 o -5 1 1 2953.29 3163.92 54.21 o -3 1 1 10949.78 7505.16 1591.32 o -1 1 1 8766.34 7998.53 129.62 o 1 1 1 27079.85 24741.37 408.46 o 3 1 1 230.26 106.72 17.17 o 5 1 1 202.42 241.22 11.41 o 7 1 1 4776.65 5024.97 66.69 o 9 1 1 850.29 817.08 21.61 o 11 1 1 2481.46 2521.54 42.00 o 13 1 1 16862.45 18018.19 223.22 o 15 1 1 1551.95 1636.41 40.16 o 17 1 1 1162.37 1377.91 40.08 o 19 1 1 2206.62 2210.75 48.26 o 21 1 1 3990.27 4258.93 74.05 o 23 1 1 1373.66 1291.09 46.72 o 25 1 1 692.93 675.29 35.48 o 27 1 1 2157.65 2330.76 58.91 o 29 1 1 36.12 43.00 33.23 o 31 1 1 0.63 -0.64 35.08 o 33 1 1 146.51 156.29 80.28 o 35 1 1 734.15 791.79 84.24 o -36 2 1 604.72 593.22 78.94 o -34 2 1 173.08 172.33 59.59 o -32 2 1 434.90 491.31 65.81 o -30 2 1 90.40 35.03 30.36 o -28 2 1 58.27 26.23 27.63 o -26 2 1 1179.47 1272.86 49.95 o -24 2 1 1340.20 1232.88 49.24 o -22 2 1 2179.42 2153.41 55.27 o -20 2 1 180.46 119.08 23.10 o -18 2 1 3288.35 3318.29 62.77 o -16 2 1 642.79 671.16 28.38 o -14 2 1 2662.83 3328.28 50.37 o -12 2 1 192.95 155.11 12.35 o -10 2 1 121005.35 127493.73 2008.15 o -8 2 1 1213.82 1434.87 31.40 o -6 2 1 34119.42 34286.82 638.26 o -4 2 1 611.53 429.57 17.34 o -2 2 1 2165.17 2182.32 104.39 o 0 2 1 37.81 38.23 12.80 o 2 2 1 57706.80 58352.81 912.02 o 4 2 1 1687.16 1526.05 31.28 o 6 2 1 13528.98 13485.93 177.98 o 8 2 1 2478.85 2300.15 34.25 o 10 2 1 2197.01 2145.15 38.10 o 12 2 1 2.11 -12.83 12.47 o 14 2 1 8729.03 9298.96 122.84 o 16 2 1 1225.56 1136.96 34.27 o 18 2 1 3440.72 3433.74 66.35 o 20 2 1 133.78 103.01 25.38 o 22 2 1 2948.39 3030.17 97.66 o 24 2 1 484.49 498.26 36.31 o 26 2 1 22.09 14.29 23.70 o 28 2 1 22.00 -20.97 34.07 o 30 2 1 548.70 608.51 58.77 o 32 2 1 46.83 28.64 45.52 o 34 2 1 748.74 836.74 84.95 o 36 2 1 63.12 79.22 64.66 o -35 3 1 22.68 3.54 59.97 o -33 3 1 229.98 253.18 65.16 o -31 3 1 1.51 -58.12 48.41 o -29 3 1 424.27 310.89 76.17 o -27 3 1 63.13 -18.84 50.47 o -25 3 1 717.36 639.88 104.12 o -23 3 1 2.13 -36.94 24.63 o -21 3 1 2368.93 2383.23 57.58 o -19 3 1 20.87 3.68 20.83 o -17 3 1 1003.96 1043.59 39.77 o -15 3 1 116.06 93.21 16.84 o -13 3 1 1979.82 2083.27 40.00 o -11 3 1 16.34 7.45 11.86 o -9 3 1 2036.58 2048.89 35.62 o -7 3 1 4219.07 3855.67 483.01 o -5 3 1 21.28 8.20 9.41 o -3 3 1 3914.59 3735.46 70.68 o -1 3 1 6272.91 6189.24 186.49 o 1 3 1 5639.74 6253.64 131.03 o 3 3 1 19.69 1.05 11.34 o 5 3 1 6607.60 6702.63 92.78 o 7 3 1 74.57 73.22 9.96 o 9 3 1 1344.21 1416.01 29.58 o 11 3 1 705.36 716.04 24.50 o 13 3 1 6059.87 6311.69 88.23 o 15 3 1 92.32 84.58 18.39 o 17 3 1 81.00 48.43 22.53 o 19 3 1 180.52 146.67 25.86 o 21 3 1 390.70 356.84 32.02 o 23 3 1 7.84 -30.71 31.25 o 25 3 1 188.40 106.86 35.26 o 27 3 1 49.21 -54.13 38.10 o 29 3 1 14.76 -46.42 40.02 o 31 3 1 4.28 -71.96 47.97 o 33 3 1 4.15 -57.98 53.70 o 35 3 1 108.33 91.91 64.66 o -34 4 1 2.85 -9.80 57.79 o -32 4 1 125.45 145.91 85.57 o -30 4 1 522.97 466.09 63.38 o -28 4 1 128.96 232.56 81.18 o -26 4 1 120.65 176.01 48.41 o -24 4 1 12.18 24.13 39.98 o -22 4 1 428.38 368.17 47.79 o -20 4 1 575.32 567.53 51.82 o -18 4 1 14.48 -36.47 24.31 o -16 4 1 1327.82 1396.81 77.15 o -14 4 1 920.06 896.52 32.58 o -12 4 1 301.97 302.86 18.37 o -10 4 1 1.85 -10.90 12.74 o -8 4 1 604.48 589.99 38.99 o -6 4 1 20.27 16.59 9.14 o -4 4 1 141.92 128.43 25.62 o -2 4 1 7292.65 7527.58 225.98 o 0 4 1 385.47 449.77 46.07 o 2 4 1 364.02 370.78 39.49 o 4 4 1 9.37 16.37 14.41 o 6 4 1 10.62 11.83 14.18 o 8 4 1 603.97 584.48 23.99 o 10 4 1 2099.93 2282.95 42.18 o 12 4 1 4569.13 4789.01 80.06 o 14 4 1 1047.13 1114.02 46.13 o 16 4 1 884.04 881.52 49.11 o 18 4 1 0.89 -1.65 36.37 o 20 4 1 112.16 99.41 52.66 o 22 4 1 1498.26 1580.57 79.07 o 24 4 1 945.50 1028.01 70.58 o 26 4 1 46.00 39.31 47.15 o 28 4 1 1069.08 1011.43 76.78 o 30 4 1 40.65 -0.80 51.13 o 32 4 1 18.18 9.05 55.27 o -31 5 1 23.70 -32.22 51.54 o -29 5 1 5.34 -39.56 49.35 o -27 5 1 248.69 227.15 65.82 o -25 5 1 148.52 107.75 47.79 o -23 5 1 791.07 781.81 62.70 o -21 5 1 796.73 863.97 160.16 o -19 5 1 394.24 380.16 42.03 o -17 5 1 617.15 653.00 46.22 o -15 5 1 423.69 481.17 60.34 o -13 5 1 10.98 -19.70 28.80 o -11 5 1 9552.26 10085.78 332.00 o -9 5 1 1282.37 1295.16 148.09 o -7 5 1 2.87 22.62 14.07 o -5 5 1 4752.69 4718.06 197.46 o -3 5 1 2748.19 3197.88 161.26 o -1 5 1 703.61 824.94 63.63 o 1 5 1 1006.87 818.36 65.82 o 3 5 1 3909.17 3964.43 130.54 o 5 5 1 1428.90 1188.80 285.22 o 7 5 1 3796.50 3844.94 100.59 o 9 5 1 852.47 743.79 33.77 o 11 5 1 43.85 17.07 24.38 o 13 5 1 9175.54 9815.37 197.15 o 15 5 1 57.14 70.85 52.59 o 17 5 1 13.80 -18.20 27.73 o 19 5 1 707.66 740.47 64.72 o 21 5 1 12.14 33.75 42.47 o 23 5 1 588.11 578.48 58.89 o 25 5 1 11.95 -5.56 46.23 o 27 5 1 4.45 -46.64 48.02 o 29 5 1 807.75 820.69 75.23 o 31 5 1 26.12 17.06 55.59 o -30 6 1 0.68 -82.39 54.93 o -28 6 1 13.90 26.01 65.82 o -26 6 1 823.28 923.34 74.42 o -24 6 1 54.50 48.27 50.46 o -22 6 1 140.88 137.99 38.67 o -20 6 1 12.99 21.94 31.60 o -18 6 1 225.85 233.20 35.83 o -16 6 1 1.71 -38.64 26.14 o -14 6 1 595.88 525.44 40.87 o -12 6 1 204.18 182.70 31.23 o -10 6 1 2413.63 2539.50 68.15 o -8 6 1 645.31 759.99 57.09 o -6 6 1 477.79 397.79 49.36 o -4 6 1 61.22 1.10 27.92 o -2 6 1 205.04 127.04 53.75 o 0 6 1 1673.56 1540.18 85.57 o 2 6 1 447.84 410.28 54.85 o 4 6 1 932.51 958.35 54.23 o 6 6 1 38.71 -39.49 26.33 o 8 6 1 10.22 -7.49 27.71 o 10 6 1 1.41 -41.08 27.38 o 12 6 1 372.70 378.00 36.45 o 14 6 1 1395.14 1531.59 57.30 o 16 6 1 2.02 2.78 28.72 o 18 6 1 24.65 -26.05 28.99 o 20 6 1 26.45 74.44 44.91 o 22 6 1 29.59 24.13 48.09 o 24 6 1 118.07 68.35 50.40 o 26 6 1 228.62 196.36 57.40 o 28 6 1 84.15 75.69 55.85 o -25 7 1 76.01 85.63 53.10 o -23 7 1 177.74 201.97 54.23 o -21 7 1 171.12 204.77 41.76 o -19 7 1 94.86 96.88 41.29 o -17 7 1 14.34 44.83 32.19 o -15 7 1 15.63 27.72 30.35 o -13 7 1 66.40 81.90 31.23 o -11 7 1 562.80 553.55 39.27 o -9 7 1 7.55 -6.59 25.62 o -7 7 1 139.09 114.47 35.28 o -5 7 1 39.49 27.45 31.55 o -3 7 1 113.05 114.09 52.66 o -1 7 1 3.23 19.53 32.91 o 1 7 1 28.54 -13.16 46.07 o 3 7 1 243.14 217.60 49.36 o 5 7 1 986.19 1036.79 59.59 o 7 7 1 8.69 1.93 32.14 o 9 7 1 180.65 199.87 40.34 o 11 7 1 892.35 922.64 55.58 o 13 7 1 128.04 79.14 42.89 o 15 7 1 72.84 -3.64 41.09 o 17 7 1 0.89 -16.59 42.78 o 19 7 1 51.00 -40.72 72.40 o 21 7 1 89.48 55.76 81.18 o 23 7 1 334.63 306.97 74.60 o 25 7 1 7.74 -49.36 54.30 o -22 8 1 135.69 89.46 63.63 o -20 8 1 17.20 -14.94 48.70 o -18 8 1 115.12 155.27 50.40 o -16 8 1 0.07 41.10 35.03 o -14 8 1 1.17 23.48 32.07 o -12 8 1 173.48 219.15 36.89 o -10 8 1 19.00 6.76 37.14 o -8 8 1 66.99 31.04 49.36 o -6 8 1 160.23 217.20 68.01 o -4 8 1 60.19 81.18 59.24 o -2 8 1 232.15 155.77 63.63 o 0 8 1 237.66 171.13 65.82 o 2 8 1 62.14 89.95 52.66 o 4 8 1 0.11 -2.58 35.58 o 6 8 1 298.99 281.47 45.59 o 8 8 1 3.50 30.72 31.23 o 10 8 1 12.67 -78.98 59.24 o 12 8 1 35.38 -19.75 59.24 o 14 8 1 14.63 -18.93 41.80 o 16 8 1 0.05 21.26 44.91 o 18 8 1 139.20 98.83 49.57 o 20 8 1 5.26 -47.48 49.57 o -15 9 1 2.22 -43.41 43.36 o -13 9 1 12.25 -10.97 57.04 o -11 9 1 38.70 13.00 40.25 o -9 9 1 61.71 109.70 65.82 o -7 9 1 4.16 17.55 54.85 o -5 9 1 23.88 63.63 61.43 o -3 9 1 122.92 105.31 68.01 o -1 9 1 154.99 86.00 42.64 o 1 9 1 1.28 15.76 37.99 o 3 9 1 7.94 10.97 50.46 o 5 9 1 22.32 -28.52 52.66 o 7 9 1 0.33 -8.78 54.85 o 9 9 1 125.44 147.00 61.43 o 11 9 1 16.14 17.55 43.44 o 13 9 1 11.87 -19.75 63.63 o 15 9 1 34.15 52.66 76.79 o -36 0 2 1462.96 1825.66 107.41 o -34 0 2 629.34 593.24 70.27 o -32 0 2 1494.46 1567.93 91.18 o -30 0 2 436.71 560.71 59.97 o -28 0 2 0.38 -21.45 29.15 o -26 0 2 31.42 -19.27 31.37 o -24 0 2 2029.50 2084.79 80.27 o -22 0 2 3033.49 3252.18 87.27 o -20 0 2 23537.77 23801.65 485.58 o -18 0 2 3996.10 3890.47 107.01 o -16 0 2 18203.01 18484.39 376.99 o -14 0 2 3693.07 3489.62 89.94 o -12 0 2 5170.62 5362.59 178.81 o -10 0 2 53.19 116.23 17.37 o -8 0 2 81506.35 80082.52 1314.24 o -6 0 2 7961.99 6768.51 108.62 o -4 0 2 46157.45 44687.20 843.36 o -2 0 2 30225.75 26449.16 921.39 o 0 0 2 359.77 216.31 29.19 o 2 0 2 2157.40 2356.53 49.68 o 4 0 2 21261.80 22441.71 332.67 o 6 0 2 4212.21 3921.41 68.35 o 8 0 2 42467.25 41594.58 613.53 o 10 0 2 547.97 489.14 28.78 o 12 0 2 35167.38 36811.29 776.86 o 14 0 2 4256.12 4516.53 97.69 o 16 0 2 461.01 451.21 32.34 o 18 0 2 1720.56 1686.13 60.78 o 20 0 2 2891.03 2851.23 83.86 o 22 0 2 1245.39 1164.95 63.49 o 24 0 2 2940.13 2928.04 92.54 o 26 0 2 2478.69 2682.08 89.77 o 28 0 2 1023.45 1148.78 93.24 o 30 0 2 181.12 123.98 52.70 o 32 0 2 36.07 -40.49 49.46 o 34 0 2 280.16 265.05 138.22 o 36 0 2 624.35 969.74 140.42 o -37 1 2 0.83 -33.90 61.13 o -35 1 2 297.30 369.97 47.30 o -33 1 2 42.58 -32.64 34.64 o -31 1 2 111.01 110.34 35.02 o -29 1 2 0.22 -17.21 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