data_I _shelx_title ' fuji_sugaya_PtppyBracac_300 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1371.90 _exptl_crystal_F_000 3936.00 _reflns_d_resolution_high 0.7701 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' _cell_length_a 17.5569 _cell_length_b 17.8765 _cell_length_c 19.8316 _cell_angle_alpha 90.000 _cell_angle_beta 91.397 _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 2 0 0 827967.69 770236.25 51346.60 o 4 0 0 919374.88 929634.50 25491.02 o 6 0 0 193134.42 222069.66 4573.50 o 8 0 0 240173.62 247535.42 5120.19 o 10 0 0 340629.62 359435.00 7400.54 o 12 0 0 38585.23 42055.71 1060.84 o 14 0 0 196924.67 208557.86 5150.52 o 16 0 0 44996.74 42812.76 1721.73 o 18 0 0 149.28 205.77 503.28 o 20 0 0 314.20 407.71 597.76 o 22 0 0 30527.30 33506.68 3962.29 o 1 1 0 800.61 802.08 40.43 o 3 1 0 18710.88 21378.70 376.37 o 5 1 0 291127.00 311406.06 4488.92 o 7 1 0 83786.14 85435.05 1492.91 o 9 1 0 11687.05 10374.80 289.75 o 11 1 0 23634.64 22951.86 476.45 o 13 1 0 29484.81 31383.78 745.23 o 15 1 0 28689.18 28989.79 726.09 o 17 1 0 6813.06 7802.78 546.15 o 19 1 0 4375.26 5292.23 1289.77 o 21 1 0 83.51 239.33 429.40 o 0 2 0 659583.12 722045.44 29242.55 o 2 2 0 124131.88 131124.95 2027.91 o 4 2 0 45310.04 54983.82 836.49 o 6 2 0 99979.63 102136.48 1643.29 o 8 2 0 21670.58 21473.27 421.51 o 10 2 0 186787.16 179207.27 4604.94 o 12 2 0 702.81 821.05 190.15 o 14 2 0 90537.94 92656.43 1752.91 o 16 2 0 25154.87 26196.35 784.32 o 18 2 0 1787.87 2072.46 430.98 o 20 2 0 7975.08 9344.36 642.79 o 22 2 0 3496.33 4494.21 583.49 o 1 3 0 32006.86 34932.33 538.50 o 3 3 0 10368.95 10043.36 214.70 o 5 3 0 153538.64 166407.88 2433.88 o 7 3 0 339980.16 342881.69 4962.07 o 9 3 0 128405.64 123418.50 1995.37 o 11 3 0 19227.22 21033.24 510.37 o 13 3 0 78662.53 80637.80 1425.41 o 15 3 0 126628.49 126526.30 2325.80 o 17 3 0 31407.58 32807.97 1059.42 o 19 3 0 3671.49 4003.69 499.81 o 21 3 0 2026.72 2945.20 504.20 o 0 4 0 546339.69 592550.31 11979.70 o 2 4 0 120853.15 135394.50 2107.02 o 4 4 0 117207.92 125998.05 1857.59 o 6 4 0 118769.55 122995.88 1833.49 o 8 4 0 18760.02 16001.08 348.48 o 10 4 0 18273.13 18155.81 448.51 o 12 4 0 28511.10 26505.45 654.30 o 14 4 0 1518.39 1391.25 239.92 o 16 4 0 73.63 117.56 290.11 o 18 4 0 26355.31 29484.22 1026.47 o 20 4 0 59568.30 64832.03 1756.73 o 22 4 0 11451.30 12412.59 1107.88 o 1 5 0 213124.58 234547.47 3633.53 o 3 5 0 70901.19 74325.90 1125.12 o 5 5 0 3082.08 3485.99 142.37 o 7 5 0 44824.59 44244.72 733.66 o 9 5 0 13288.37 12666.35 332.92 o 11 5 0 29526.83 29653.77 639.31 o 13 5 0 6620.09 6662.81 332.90 o 15 5 0 8879.42 9238.83 502.35 o 17 5 0 16682.74 17913.43 788.27 o 19 5 0 554.77 354.84 523.09 o 21 5 0 6102.34 6043.69 607.59 o 0 6 0 1952.72 2951.08 412.74 o 2 6 0 123272.93 128944.87 2034.05 o 4 6 0 538719.00 540048.88 7756.75 o 6 6 0 214982.44 217680.17 3191.83 o 8 6 0 9456.57 9309.64 268.34 o 10 6 0 56936.38 55906.79 1018.61 o 12 6 0 769.79 1099.64 221.50 o 14 6 0 11828.96 11964.27 481.58 o 16 6 0 344.04 -136.43 333.80 o 18 6 0 54203.81 53990.17 1841.96 o 20 6 0 46622.06 48456.61 1456.58 o 22 6 0 8996.85 9534.27 1362.04 o 1 7 0 48275.75 50242.34 860.82 o 3 7 0 104688.27 108000.88 1732.95 o 5 7 0 57601.95 56552.71 907.32 o 7 7 0 15912.32 17317.62 374.78 o 9 7 0 21610.27 23214.21 576.92 o 11 7 0 173629.02 173975.33 2825.01 o 13 7 0 222785.80 225743.70 3639.59 o 15 7 0 29131.34 30736.21 1116.35 o 17 7 0 2649.50 2891.23 403.06 o 19 7 0 33.76 -414.80 434.89 o 21 7 0 13426.74 14041.84 807.54 o 0 8 0 95758.37 96438.28 2114.87 o 2 8 0 18602.76 20549.22 433.86 o 4 8 0 9542.24 8530.23 242.09 o 6 8 0 10313.16 9845.69 283.68 o 8 8 0 13273.11 13389.32 385.51 o 10 8 0 45752.30 48589.47 923.00 o 12 8 0 321.89 77.84 195.53 o 14 8 0 30731.90 32935.31 754.30 o 16 8 0 9984.87 10344.58 563.79 o 18 8 0 2121.70 1741.10 456.65 o 20 8 0 443.30 367.52 448.75 o 1 9 0 94329.00 93260.41 1540.54 o 3 9 0 315402.41 315638.47 4591.45 o 5 9 0 8617.07 8420.43 260.28 o 7 9 0 69228.24 69539.14 1127.70 o 9 9 0 7303.00 7295.72 307.45 o 11 9 0 236610.72 238895.52 3829.10 o 13 9 0 158837.02 161325.25 2678.66 o 15 9 0 369.25 317.70 286.80 o 17 9 0 18396.56 17675.44 1245.09 o 19 9 0 119.57 -475.40 475.40 o 0 10 0 100428.91 107699.28 2736.09 o 2 10 0 126379.42 130075.92 2115.76 o 4 10 0 126055.92 119580.18 2120.54 o 6 10 0 52207.26 50758.62 935.21 o 8 10 0 11042.25 11710.19 416.33 o 10 10 0 2332.29 2808.37 270.66 o 12 10 0 281.98 181.08 238.79 o 14 10 0 12558.54 12710.63 594.16 o 16 10 0 18803.26 19481.88 780.13 o 18 10 0 13019.31 13449.80 1117.47 o 20 10 0 12438.75 10857.60 1217.58 o 1 11 0 65309.00 66169.39 1275.93 o 3 11 0 111719.98 111324.03 1848.05 o 5 11 0 36354.93 35497.28 708.54 o 7 11 0 265687.91 272994.91 4319.56 o 9 11 0 57974.15 59403.06 1201.51 o 11 11 0 22080.18 21766.54 624.11 o 13 11 0 12719.94 12984.82 702.95 o 15 11 0 33827.77 36194.85 1188.45 o 17 11 0 63507.96 64514.95 2350.16 o 19 11 0 3708.96 3088.84 823.61 o 0 12 0 16555.56 17939.08 732.98 o 2 12 0 9757.36 8919.52 373.84 o 4 12 0 10362.65 9722.33 395.99 o 6 12 0 20792.82 20606.76 564.10 o 8 12 0 10404.59 10435.38 477.85 o 10 12 0 83.60 -219.40 219.40 o 12 12 0 2277.60 1970.71 307.00 o 14 12 0 752.06 574.74 396.54 o 16 12 0 2032.16 2058.90 413.85 o 18 12 0 5369.01 5883.57 904.96 o 1 13 0 8552.46 9002.53 395.17 o 3 13 0 3650.55 3981.12 293.82 o 5 13 0 27637.36 26768.16 680.30 o 7 13 0 137753.77 138125.12 2741.78 o 9 13 0 160873.67 159270.70 3141.73 o 11 13 0 19568.95 19285.00 689.24 o 13 13 0 554.46 28.58 301.82 o 15 13 0 26911.36 26350.07 906.34 o 17 13 0 43476.72 45083.85 2567.63 o 0 14 0 101400.19 99317.79 2652.52 o 2 14 0 40388.91 38466.45 889.91 o 4 14 0 5873.05 6496.50 363.53 o 6 14 0 5834.20 5939.40 392.81 o 8 14 0 17578.21 16878.28 622.21 o 10 14 0 8352.85 7430.44 458.32 o 12 14 0 1702.42 2636.76 362.44 o 14 14 0 15212.49 16040.70 818.30 o 16 14 0 9265.11 9486.90 848.87 o 18 14 0 1173.46 2311.34 1176.31 o 1 15 0 18666.18 19907.23 636.81 o 3 15 0 23100.75 24770.86 686.47 o 5 15 0 3733.64 3626.34 324.38 o 7 15 0 52156.73 52552.09 1255.49 o 9 15 0 15242.92 14949.78 611.32 o 11 15 0 11678.76 12087.35 608.20 o 13 15 0 9678.57 10566.60 678.21 o 15 15 0 2845.56 2620.14 631.26 o 17 15 0 13092.46 13375.08 1247.60 o 0 16 0 134380.53 130373.62 3426.56 o 2 16 0 60975.78 58688.03 1253.04 o 4 16 0 3032.58 2860.60 320.37 o 6 16 0 507.00 664.64 322.36 o 8 16 0 15778.36 16152.85 653.37 o 10 16 0 26866.52 25652.66 823.36 o 12 16 0 18.07 -331.50 331.50 o 14 16 0 26678.14 24563.88 1289.65 o 16 16 0 16799.88 16580.76 1370.77 o 1 17 0 33107.10 33249.40 875.72 o 3 17 0 75394.61 74546.20 1531.82 o 5 17 0 2668.17 3281.97 387.72 o 7 17 0 1385.37 1102.48 338.83 o 9 17 0 16591.32 17465.78 699.02 o 11 17 0 68166.84 69282.34 1855.44 o 13 17 0 41817.32 43895.26 1659.25 o 15 17 0 3401.90 3395.89 896.64 o 0 18 0 23232.73 21814.55 1196.89 o 2 18 0 34.53 -216.87 279.21 o 4 18 0 28737.35 28536.90 1492.32 o 6 18 0 14023.52 15430.29 678.10 o 8 18 0 3256.15 2773.84 407.35 o 10 18 0 23701.39 22076.60 977.01 o 12 18 0 516.78 1273.93 571.14 o 14 18 0 9440.24 10668.71 1300.13 o 1 19 0 1966.60 1209.82 351.91 o 3 19 0 14299.79 13801.69 626.92 o 5 19 0 8476.35 8213.86 536.04 o 7 19 0 1778.76 2174.66 406.09 o 9 19 0 5017.48 4084.94 691.06 o 11 19 0 19662.24 19977.51 950.07 o 13 19 0 20280.50 22514.91 2290.70 o 0 20 0 1892.37 1125.71 506.81 o 2 20 0 13621.42 12572.09 600.68 o 4 20 0 88019.11 87543.99 1979.54 o 6 20 0 48758.52 49595.62 1308.86 o 8 20 0 755.31 1184.00 467.71 o 10 20 0 18089.87 17535.83 922.76 o 1 21 0 99.62 -289.93 363.01 o 3 21 0 192.97 -243.17 375.03 o 5 21 0 685.69 874.67 469.22 o 7 21 0 5218.27 5934.58 608.55 o 9 21 0 3620.38 5077.50 834.42 o 0 22 0 7008.68 6954.86 760.53 o 2 22 0 535.98 267.17 405.37 o 4 22 0 32897.86 32341.02 1203.80 o 6 22 0 19674.22 18794.63 1112.06 o 1 23 0 318.79 84.20 563.56 o 3 23 0 1557.67 1045.23 798.02 o -21 1 1 34157.02 35613.18 1203.39 o -19 1 1 77214.48 80213.38 2210.18 o -17 1 1 11282.25 11655.42 652.60 o -15 1 1 24115.27 24243.35 735.22 o -13 1 1 2331.56 2219.05 214.87 o -11 1 1 48538.98 51853.14 879.09 o -9 1 1 70986.05 77268.98 1217.51 o -7 1 1 109338.80 108027.94 1630.27 o -5 1 1 1507031.62 1513821.38 21601.47 o -3 1 1 265069.91 283213.09 4065.79 o -1 1 1 119.22 1.53 25.41 o 1 1 1 0.76 -23.51 23.51 o 3 1 1 191691.12 211318.28 3514.61 o 5 1 1 845519.88 880778.50 13442.78 o 7 1 1 34129.26 35047.79 601.13 o 9 1 1 83331.31 85205.32 1435.21 o 11 1 1 69670.06 68913.63 1121.77 o 13 1 1 333.10 366.51 205.53 o 15 1 1 12926.43 13687.37 503.90 o 17 1 1 22901.54 25109.73 889.84 o 19 1 1 101011.30 106408.79 2561.27 o 21 1 1 34182.59 36111.04 1319.56 o -22 2 1 489.73 1173.27 496.21 o -20 2 1 7643.28 7732.07 622.09 o -18 2 1 5055.90 5353.79 505.96 o -16 2 1 17661.33 17976.27 902.97 o -14 2 1 59079.11 57863.16 1178.46 o -12 2 1 155563.91 163455.42 2659.28 o -10 2 1 457759.72 464772.28 7709.63 o -8 2 1 260908.33 262254.53 3825.71 o -6 2 1 20047.31 22471.82 439.68 o -4 2 1 218198.42 229265.00 3309.62 o -2 2 1 60759.62 66361.77 993.08 o 0 2 1 82243.79 86034.39 1338.21 o 2 2 1 87119.41 89650.65 1324.20 o 4 2 1 235899.44 238525.47 3688.26 o 6 2 1 64498.51 64679.93 1077.21 o 8 2 1 1148.54 1767.89 260.97 o 10 2 1 102759.02 102194.14 1892.48 o 12 2 1 308179.88 317008.47 4990.65 o 14 2 1 163976.58 166223.00 2960.91 o 16 2 1 1509.59 1600.34 284.46 o 18 2 1 660.87 976.91 384.29 o 20 2 1 3007.78 2855.03 551.98 o 22 2 1 218.11 -428.00 443.14 o -21 3 1 956.07 123.23 575.06 o -19 3 1 17614.77 17284.06 890.81 o -17 3 1 5944.01 5562.17 486.59 o -15 3 1 130663.44 133505.28 2694.28 o -13 3 1 22033.92 24365.98 583.14 o -11 3 1 114174.35 115442.42 2090.64 o -9 3 1 180218.12 182164.11 2708.10 o -7 3 1 444.63 422.77 95.46 o -5 3 1 43924.80 44949.46 861.88 o -3 3 1 30.38 -66.98 66.98 o -1 3 1 194367.11 217936.05 3142.77 o 1 3 1 159419.19 173152.22 2499.84 o 3 3 1 1543.76 1765.95 91.05 o 5 3 1 139610.19 142806.06 2247.33 o 7 3 1 10928.27 11343.70 304.92 o 9 3 1 182236.02 185108.22 2956.01 o 11 3 1 46488.70 47452.17 972.65 o 13 3 1 39458.27 39124.28 802.12 o 15 3 1 72733.49 74813.41 1487.43 o 17 3 1 664.51 898.31 325.04 o 19 3 1 15635.92 15970.31 793.80 o 21 3 1 87.27 -305.34 428.68 o -22 4 1 7368.68 8284.11 674.97 o -20 4 1 11654.39 11513.27 721.74 o -18 4 1 1012.60 659.64 395.45 o -16 4 1 2271.80 2689.65 415.05 o -14 4 1 66431.72 63445.78 1190.74 o -12 4 1 202810.19 194227.11 4207.23 o -10 4 1 37740.14 38041.20 677.94 o -8 4 1 6547.40 6191.42 209.86 o -6 4 1 32415.79 36329.03 604.71 o -4 4 1 383186.81 402837.91 5789.50 o -2 4 1 3892.58 5357.32 163.02 o 0 4 1 208615.38 224239.67 3462.01 o 2 4 1 50851.80 51100.30 834.10 o 4 4 1 34133.95 35454.54 609.37 o 6 4 1 10363.87 11212.62 253.48 o 8 4 1 28092.46 27864.11 558.67 o 10 4 1 135967.39 137272.25 2242.46 o 12 4 1 114251.74 111681.23 1889.48 o 14 4 1 37041.59 37434.54 889.49 o 16 4 1 274.68 203.39 274.89 o 18 4 1 9.73 -188.61 368.15 o 20 4 1 2726.62 4212.46 616.59 o 22 4 1 1803.53 1875.68 671.80 o -21 5 1 3592.68 4631.62 569.05 o -19 5 1 107.06 -376.32 376.32 o -17 5 1 22611.76 21027.23 1037.11 o -15 5 1 108528.93 110309.93 2728.75 o -13 5 1 25842.54 27268.47 701.41 o -11 5 1 78968.54 76188.80 1440.41 o -9 5 1 116106.14 115098.64 1757.15 o -7 5 1 6865.03 7740.60 231.09 o -5 5 1 2509.13 2300.52 124.02 o -3 5 1 210034.77 222122.41 3444.06 o -1 5 1 1882112.25 1997473.75 30671.99 o 1 5 1 444557.69 468103.41 6711.56 o 3 5 1 3529.44 3039.59 149.18 o 5 5 1 1572.50 1476.35 110.52 o 7 5 1 44868.48 46945.97 768.76 o 9 5 1 72348.48 77598.24 1322.57 o 11 5 1 71.81 427.26 170.58 o 13 5 1 51709.88 51715.66 1005.55 o 15 5 1 69985.11 67915.67 2098.16 o 17 5 1 23869.81 24238.77 800.86 o 19 5 1 4104.98 3252.55 481.30 o 21 5 1 10189.59 10166.42 704.52 o -22 6 1 9802.89 8968.58 1589.05 o -20 6 1 64.65 -108.74 427.75 o -18 6 1 36080.42 36439.96 1172.03 o -16 6 1 61671.97 61770.47 2263.46 o -14 6 1 89.34 195.79 253.38 o -12 6 1 2568.41 2248.67 226.66 o -10 6 1 35122.78 36126.41 720.76 o -8 6 1 190573.48 197275.86 2922.52 o -6 6 1 89403.14 92040.52 1409.39 o -4 6 1 79616.77 81466.23 1242.44 o -2 6 1 2077.46 1814.71 93.47 o 0 6 1 77543.84 82541.06 1336.38 o 2 6 1 21590.61 22039.92 391.96 o 4 6 1 38595.39 39161.24 687.59 o 6 6 1 254279.64 264136.78 3853.07 o 8 6 1 89316.40 90611.58 1496.60 o 10 6 1 2367.35 2414.22 202.10 o 12 6 1 612.91 1004.78 239.14 o 14 6 1 13384.49 14603.60 495.45 o 16 6 1 32240.35 33387.14 1380.27 o 18 6 1 14322.31 14622.69 753.61 o 20 6 1 1672.10 2289.25 920.41 o -21 7 1 221.45 623.91 474.99 o -19 7 1 36.46 335.21 411.86 o -17 7 1 764.46 788.68 401.09 o -15 7 1 9575.30 9076.58 460.39 o -13 7 1 8516.40 8635.01 370.58 o -11 7 1 5881.59 5217.00 275.28 o -9 7 1 38519.81 38551.76 749.48 o -7 7 1 10596.66 10432.67 284.22 o -5 7 1 17173.71 19435.07 389.52 o -3 7 1 33.62 64.63 82.78 o -1 7 1 127547.73 129763.84 2068.70 o 1 7 1 166870.34 171883.55 2523.84 o 3 7 1 50935.62 50760.25 813.00 o 5 7 1 9673.53 10433.24 268.67 o 7 7 1 755.80 697.21 123.76 o 9 7 1 32770.70 33290.25 673.97 o 11 7 1 6002.63 5870.40 290.80 o 13 7 1 20552.77 21656.82 574.38 o 15 7 1 25721.25 25793.10 666.21 o 17 7 1 3952.19 4089.35 454.34 o 19 7 1 667.69 1082.32 431.02 o 21 7 1 77.17 -93.32 537.53 o -20 8 1 2.67 -389.42 651.17 o -18 8 1 41242.94 40552.50 1271.56 o -16 8 1 107800.23 105841.71 2908.71 o -14 8 1 38721.21 37976.92 949.80 o -12 8 1 5982.74 6568.14 321.11 o -10 8 1 37239.47 37774.81 769.49 o -8 8 1 181824.70 184913.84 2762.74 o -6 8 1 262511.59 263975.19 4124.93 o -4 8 1 19406.02 18428.12 375.12 o -2 8 1 100388.53 100108.00 1635.89 o 0 8 1 15414.35 13958.78 333.22 o 2 8 1 41504.54 42267.46 693.42 o 4 8 1 4280.56 3922.32 169.04 o 6 8 1 224737.62 222590.50 3281.14 o 8 8 1 576812.00 577002.94 8916.41 o 10 8 1 105603.28 111163.10 1873.14 o 12 8 1 21.18 -55.14 196.97 o 14 8 1 12542.99 12810.50 472.79 o 16 8 1 75409.04 78995.29 1770.26 o 18 8 1 44195.00 46095.84 1223.73 o 20 8 1 3072.25 2759.22 813.76 o -21 9 1 8809.32 10215.29 1382.68 o -19 9 1 12263.85 12393.32 1700.22 o -17 9 1 12369.75 13114.61 1451.92 o -15 9 1 7666.69 8711.98 465.35 o -13 9 1 453.87 285.92 233.58 o -11 9 1 4769.87 5056.71 290.71 o -9 9 1 2836.95 2498.01 211.29 o -7 9 1 5246.09 5291.81 222.14 o -5 9 1 59387.75 62426.47 1009.36 o -3 9 1 231998.55 239788.44 3772.56 o -1 9 1 181657.64 187312.95 2969.94 o 1 9 1 724.56 724.52 105.17 o 3 9 1 19418.66 21121.57 414.13 o 5 9 1 157440.44 164268.77 2454.66 o 7 9 1 63231.52 62694.74 1029.38 o 9 9 1 8100.88 8557.05 324.92 o 11 9 1 19129.53 19297.92 638.03 o 13 9 1 521.86 380.64 234.74 o 15 9 1 1690.85 2095.89 349.17 o 17 9 1 13826.18 14789.40 773.98 o 19 9 1 28609.02 29225.84 1589.04 o -20 10 1 1746.46 1552.11 596.83 o -18 10 1 22161.78 20282.98 1289.75 o -16 10 1 33701.97 33930.92 1047.98 o -14 10 1 3696.92 3398.28 387.56 o -12 10 1 70561.99 74192.44 1473.92 o -10 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