data_1542878 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 18.7962 _cell_length_b 18.7962 _cell_length_c 36.6662 _exptl_crystal_F_000 7632.00 _reflns_d_resolution_high 0.6996 _cod_data_source_file pk4002Isup2.hkl _cod_data_source_block I _shelx_title ' S2113LM, TRIGONAL (R-3)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 2923.93 _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' '-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 -1 2 0 5464272.00 5749229.50 40991.43 o 0 3 0 1049853.62 997376.31 7696.68 o -2 4 0 89435.38 87337.95 981.53 o -4 5 0 58286.27 62452.75 1176.17 o -1 5 0 284151.72 305957.88 2836.59 o -3 6 0 623057.88 606222.62 4805.98 o 0 6 0 1937873.75 1917474.00 15454.83 o -5 7 0 5794773.50 5393725.00 40393.34 o -2 7 0 688144.50 685606.88 5744.43 o -7 8 0 4328388.00 4023759.00 33477.81 o -4 8 0 4694123.00 4398307.50 33842.14 o -1 8 0 1062472.12 1054161.75 9363.76 o -6 9 0 8549348.00 7787081.00 61101.79 o -3 9 0 964704.75 970035.38 8712.81 o 0 9 0 566761.06 547282.50 5518.80 o -8 10 0 2363854.00 2312499.50 20282.58 o -5 10 0 2269121.25 2211890.00 17490.57 o -2 10 0 32861.63 33842.61 1074.86 o -10 11 0 139714.22 143071.77 2687.77 o -7 11 0 922918.00 911196.12 7921.27 o -4 11 0 278742.84 280826.25 3309.40 o -1 11 0 100589.04 99938.00 2145.87 o -9 12 0 26841.80 29004.82 947.94 o -6 12 0 274359.31 283372.47 3622.58 o -3 12 0 363918.25 369320.94 4022.53 o 0 12 0 737375.56 747200.44 8198.29 o -11 13 0 377982.78 366234.12 4525.75 o -8 13 0 12660.59 15422.36 867.59 o -5 13 0 673964.50 664637.31 6490.91 o -2 13 0 1141373.62 1125827.38 10780.84 o -13 14 0 1789734.38 1733212.12 19377.82 o -10 14 0 121557.62 127685.28 3237.74 o -7 14 0 263235.88 269107.28 3650.23 o -4 14 0 1669558.88 1587833.62 16191.27 o -1 14 0 1216347.25 1206501.00 13977.05 o -12 15 0 1450246.50 1404368.25 16574.99 o -9 15 0 174157.69 177656.66 3079.79 o -6 15 0 2261520.25 2212222.75 25771.46 o -3 15 0 1486152.62 1432290.12 15568.41 o 0 15 0 878043.81 876792.69 13489.54 o -14 16 0 1257668.50 1234570.25 19049.31 o -11 16 0 596061.50 589744.25 7558.99 o -8 16 0 1049574.50 1060314.38 11983.86 o -5 16 0 1249584.12 1235790.25 13969.30 o -2 16 0 196314.53 202892.62 4202.63 o -16 17 0 161608.80 164064.52 5336.61 o -13 17 0 1265534.75 1236310.62 15609.54 o -10 17 0 863654.06 846884.38 11114.46 o -7 17 0 1043558.56 1038024.75 12520.30 o -4 17 0 133577.33 133077.50 3237.16 o -1 17 0 23310.07 22186.90 2681.56 o -15 18 0 436737.25 416804.38 7418.56 o -12 18 0 556011.31 548793.56 9458.74 o -9 18 0 784484.06 763294.75 10572.30 o -6 18 0 144487.92 140085.05 3266.86 o -3 18 0 43270.31 42944.80 2111.20 o 0 18 0 37363.16 45959.06 5382.82 o -17 19 0 82589.44 85162.88 5225.45 o -14 19 0 228761.62 229329.14 5975.68 o -11 19 0 376769.91 374872.34 6889.98 o -8 19 0 165870.44 165775.80 4442.64 o -5 19 0 24561.37 24242.49 1765.90 o -2 19 0 206498.81 198111.56 9117.08 o -19 20 0 171939.72 160871.19 7799.10 o -16 20 0 180398.28 183275.62 5954.94 o -13 20 0 112947.76 112954.79 3796.68 o -10 20 0 312075.31 321293.84 6033.25 o -7 20 0 14629.57 18604.56 2096.97 o -4 20 0 630614.12 619571.81 16143.79 o -1 20 0 293151.06 282957.06 10183.38 o -18 21 0 414853.66 428570.34 19001.68 o -15 21 0 49599.30 50503.96 3205.88 o -12 21 0 272229.19 293412.06 6575.28 o -9 21 0 110233.93 104444.21 3514.46 o -6 21 0 404351.72 382631.28 7595.59 o -3 21 0 1161416.00 1205170.88 45496.92 o 0 21 0 184456.55 180138.67 9657.95 o -20 22 0 392266.44 390497.59 25954.78 o -17 22 0 295782.81 294027.38 9470.48 o -14 22 0 90050.34 92374.30 4002.34 o -11 22 0 493878.00 495574.69 8867.91 o -8 22 0 139946.70 145298.27 4384.37 o -5 22 0 1210633.62 1196452.50 19260.20 o -2 22 0 281325.12 268755.28 29482.60 o -19 23 0 718819.12 779538.62 28675.58 o -16 23 0 75785.28 74105.82 3613.61 o -13 23 0 409867.31 399192.50 8329.96 o -10 23 0 276768.94 281346.03 7281.91 o -7 23 0 433097.50 404393.91 8857.25 o -4 23 0 680857.12 679556.81 29565.30 o -1 23 0 18659.25 19036.55 7420.67 o -21 24 0 413428.69 425947.50 20218.42 o -18 24 0 378542.44 377873.09 9494.06 o -15 24 0 141037.77 152471.83 5376.45 o -12 24 0 588689.06 598033.06 12160.64 o -9 24 0 133307.66 141985.97 5251.48 o -6 24 0 342233.12 345072.00 8695.22 o -3 24 0 45987.90 47663.60 8364.47 o -20 25 0 352359.53 358772.28 12088.20 o -17 25 0 66049.41 68481.47 5855.79 o -14 25 0 451550.00 456803.41 10382.60 o -11 25 0 237936.00 229517.77 7032.36 o -8 25 0 75714.14 75359.38 4596.62 o -5 25 0 22890.00 24648.23 4176.01 o -16 26 0 121095.22 125098.21 5963.92 o -13 26 0 286414.84 276754.81 10968.67 o -10 26 0 44896.07 36281.75 4048.20 o -1 1 1 1381.93 574.71 355.42 o -3 2 1 1921.74 4106.12 463.88 o 0 2 1 7101.30 8197.34 294.47 o -5 3 1 321636.06 323690.91 2891.13 o -2 3 1 38332.69 39141.89 569.78 o 1 3 1 16034.97 15736.85 499.14 o -7 4 1 714319.44 718716.81 6367.39 o -4 4 1 164899.47 170330.16 1811.96 o -1 4 1 111611.22 117699.12 1332.78 o 2 4 1 21830.82 23663.90 632.18 o -9 5 1 560216.88 559824.19 4880.76 o -6 5 1 3740.30 5714.18 526.03 o -3 5 1 35966.00 39175.75 726.30 o 0 5 1 662347.06 653769.12 5606.91 o 3 5 1 52970.03 54545.02 1018.63 o -11 6 1 155718.08 158210.58 2100.56 o -8 6 1 27808.79 32033.06 867.57 o -5 6 1 47201.14 49322.25 874.89 o -2 6 1 22194.21 23292.07 694.88 o 1 6 1 499166.72 489762.69 4729.19 o 4 6 1 267014.78 273481.19 2824.30 o -13 7 1 151927.84 153615.77 2282.08 o -10 7 1 40120.52 38890.90 1083.15 o -7 7 1 1158166.25 1158171.75 10486.10 o -4 7 1 198036.30 202958.09 2099.26 o -1 7 1 174578.69 177283.16 2247.86 o 2 7 1 228501.03 235397.19 2578.36 o 5 7 1 709.09 1643.40 623.66 o -15 8 1 262816.72 261700.92 3959.78 o -12 8 1 14146.76 14232.98 989.83 o -9 8 1 416574.25 406069.25 4518.75 o -6 8 1 419629.78 412535.66 3697.83 o -3 8 1 654112.88 644180.56 5670.65 o 0 8 1 313990.72 309776.94 3651.83 o 3 8 1 89.71 1800.14 735.06 o 6 8 1 2493.03 2293.26 918.20 o -17 9 1 18115.37 15220.03 1699.36 o -14 9 1 484587.44 469981.91 5469.21 o -11 9 1 31011.65 31706.09 1026.09 o -8 9 1 1400918.50 1376370.38 13306.28 o -5 9 1 763912.75 760728.94 6130.77 o -2 9 1 56198.22 56704.88 1169.92 o 1 9 1 64092.70 62323.14 1628.04 o 4 9 1 352.37 -564.43 774.84 o 7 9 1 126894.41 125343.59 3038.74 o -19 10 1 121611.16 129372.17 4301.63 o -16 10 1 267525.75 260152.81 4070.55 o -13 10 1 33199.26 33430.63 1246.35 o -10 10 1 18631.36 19490.98 1158.94 o -7 10 1 7724.65 8153.45 646.41 o -4 10 1 1071739.25 1057729.12 8696.87 o -1 10 1 73791.95 79159.95 1661.48 o 2 10 1 6025.83 7654.50 1086.85 o 5 10 1 67.09 -939.89 939.89 o 8 10 1 337492.34 333800.28 5680.32 o -21 11 1 66923.63 67028.49 3132.13 o -18 11 1 14015.17 13098.94 1546.08 o -15 11 1 192962.59 193544.03 3446.83 o -12 11 1 576477.88 575828.75 6700.94 o -9 11 1 131863.47 131182.47 2132.03 o -6 11 1 299618.78 298404.28 3223.90 o -3 11 1 320.48 1210.17 618.73 o 0 11 1 61570.05 60115.12 1483.03 o 3 11 1 17827.19 20509.32 1182.44 o 6 11 1 106898.93 104296.91 2840.65 o 9 11 1 880.58 495.52 1837.01 o -23 12 1 264834.12 254771.97 6499.17 o -20 12 1 93310.67 96617.20 3247.90 o -17 12 1 162561.89 159764.06 3072.39 o -14 12 1 352502.50 346057.53 4490.69 o -11 12 1 139082.67 136849.53 2520.96 o -8 12 1 17131.02 18535.13 955.86 o -5 12 1 31736.85 33104.47 930.45 o -2 12 1 6348.19 4965.46 805.48 o 1 12 1 61239.17 57509.50 1900.41 o 4 12 1 108444.77 101744.59 2554.89 o 7 12 1 132158.47 131807.28 3817.51 o 10 12 1 463481.25 466957.31 9136.45 o -25 13 1 6863.18 4721.44 3059.58 o -22 13 1 2717.72 -2168.73 2168.73 o -19 13 1 20134.14 22990.88 1806.32 o -16 13 1 557.95 -845.06 1093.99 o -13 13 1 610535.06 603693.81 7062.56 o -10 13 1 2027.10 1891.01 852.27 o -7 13 1 6692.02 6566.98 773.20 o -4 13 1 775535.31 769158.94 7955.21 o -1 13 1 337234.03 335911.41 4617.75 o 2 13 1 170733.50 167805.05 3433.41 o 5 13 1 2915.86 3461.59 1732.53 o 8 13 1 22340.13 24437.82 2625.44 o 11 13 1 173428.83 170677.16 5543.94 o -24 14 1 1719.24 1990.13 2493.23 o -21 14 1 112022.88 111366.56 3759.24 o -18 14 1 53638.17 56503.49 2422.50 o -15 14 1 84901.12 88953.56 3012.17 o -12 14 1 33763.79 31544.55 1627.73 o -9 14 1 18931.02 20923.79 1050.76 o -6 14 1 586597.69 578942.69 6155.48 o -3 14 1 5273.93 5080.85 1017.86 o 0 14 1 194421.53 187910.83 3870.42 o 3 14 1 430581.06 419171.09 8352.69 o 6 14 1 52425.21 55745.07 2816.83 o 9 14 1 82302.98 82230.44 4103.24 o 12 14 1 47516.45 53986.48 5445.67 o -26 15 1 9132.30 10365.88 4107.96 o -23 15 1 83190.12 77095.03 3933.68 o -20 15 1 811.34 1637.69 1538.12 o -17 15 1 42.97 374.23 1125.22 o -14 15 1 31051.72 29283.37 2454.14 o -11 15 1 105926.03 103950.70 2374.33 o -8 15 1 6876.23 9103.83 1359.12 o -5 15 1 729286.50 725401.19 7900.16 o -2 15 1 630154.12 622850.00 7456.77 o 1 15 1 226034.75 232281.31 5312.96 o 4 15 1 14146.36 13313.91 2019.43 o 7 15 1 5774.94 1999.51 2157.53 o 10 15 1 11467.58 10229.68 2983.63 o -25 16 1 2082.55 335.40 2565.58 o -22 16 1 26319.75 26868.88 2584.19 o -19 16 1 92288.29 94450.95 3493.57 o -16 16 1 9542.02 9696.92 2300.00 o -13 16 1 749623.56 718845.75 10511.85 o -10 16 1 194656.62 190366.52 4552.65 o -7 16 1 81817.48 79341.94 2173.23 o -4 16 1 5656.87 7058.11 1298.34 o -1 16 1 113762.99 111088.91 3983.19 o 2 16 1 235629.11 234270.27 7052.23 o 5 16 1 92167.74 91231.76 3441.20 o 8 16 1 4310.95 360.45 2286.74 o -24 17 1 18570.32 16663.97 4104.13 o -21 17 1 104064.49 92470.30 6802.75 o -18 17 1 1765.04 -1983.55 2912.19 o -15 17 1 194820.66 189138.89 5689.79 o -12 17 1 78066.40 79095.62 2623.01 o -9 17 1 500950.72 502403.12 7358.17 o -6 17 1 129340.64 130089.88 2822.25 o -3 17 1 189120.17 187580.97 3754.25 o 0 17 1 81274.34 80226.45 3966.11 o 3 17 1 32922.57 33068.04 2695.98 o 6 17 1 16199.60 16176.86 2617.24 o 9 17 1 76979.87 75949.16 5220.15 o -26 18 1 5513.07 2422.38 4354.93 o -23 18 1 15769.28 15708.01 2416.66 o -20 18 1 31683.30 36377.92 4881.67 o -17 18 1 91117.98 92197.08 5335.97 o -14 18 1 418416.56 417329.69 7494.06 o -11 18 1 380618.38 391674.50 6256.51 o -8 18 1 20470.56 20977.04 1753.47 o -5 18 1 6486.89 4846.99 1393.64 o -2 18 1 1842.74 3645.92 2054.16 o 1 18 1 1622.93 2192.33 3489.23 o 4 18 1 37563.93 38038.87 3531.29 o 7 18 1 11514.28 10253.35 3171.95 o -25 19 1 4739.14 4051.37 4320.59 o -22 19 1 72609.58 67281.09 7427.84 o -19 19 1 121577.20 117918.48 6146.56 o -16 19 1 22.73 -1090.82 2023.25 o -13 19 1 8613.21 8963.42 1840.94 o -10 19 1 286811.38 284595.69 5442.77 o -7 19 1 29878.90 30640.91 1943.65 o -4 19 1 2035.30 1777.94 2748.45 o -1 19 1 30448.56 31470.56 4018.97 o 2 19 1 111615.70 117488.02 10364.15 o 5 19 1 106905.22 109848.77 6400.43 o -24 20 1 1141.29 -5963.58 5963.58 o -21 20 1 21535.06 22493.13 7420.07 o -18 20 1 201535.28 198904.20 10002.12 o -15 20 1 11664.27 10488.03 2226.18 o -12 20 1 57575.54 56328.49 2757.35 o -9 20 1 6973.01 3737.67 1955.05 o -6 20 1 9339.15 8904.73 1697.88 o -3 20 1 76075.18 78267.94 4522.17 o 0 20 1 55899.09 58995.21 5578.41 o 3 20 1 40.24 -3175.82 7155.33 o -23 21 1 10644.54 9305.54 7326.35 o -20 21 1 55181.88 52577.32 6534.35 o -17 21 1 41593.75 41955.22 4182.71 o -14 21 1 1214.53 1677.43 2410.37 o -11 21 1 14651.84 18771.95 2407.90 o -8 21 1 9618.91 9676.49 2094.73 o -5 21 1 5018.37 2065.41 1746.11 o -2 21 1 26852.86 33831.65 8616.58 o 1 21 1 98500.20 107637.59 10335.59 o -22 22 1 7414.49 8147.62 8567.60 o -19 22 1 13961.68 16752.02 7452.37 o -16 22 1 263.45 -2211.75 2211.75 o -13 22 1 36162.60 41235.30 2945.29 o -10 22 1 155238.64 151646.09 5517.93 o -7 22 1 22277.97 22540.29 2212.69 o -4 22 1 68006.95 62205.43 3439.61 o -1 22 1 17962.80 30622.53 7983.70 o 2 22 1 7759.85 -5491.39 6145.36 o -21 23 1 21200.55 24217.37 7810.16 o -18 23 1 2918.72 696.52 2517.43 o -15 23 1 992.96 -1910.08 2233.45 o -12 23 1 180971.16 186768.88 5578.59 o -9 23 1 1932.91 -2165.80 2305.49 o -6 23 1 12158.29 11278.17 2658.70 o -3 23 1 43357.98 44626.80 11045.48 o -20 24 1 70538.00 64015.71 10051.42 o -17 24 1 1518.04 115.45 2251.87 o -14 24 1 7065.10 8076.85 2801.51 o -11 24 1 41144.03 43294.57 3309.55 o -8 24 1 159367.12 164349.81 5489.34 o -5 24 1 15863.06 17007.06 2365.29 o -2 24 1 202.46 -6930.10 6930.10 o -19 25 1 49421.63 51968.57 5037.58 o -16 25 1 22768.64 17910.65 2904.96 o -13 25 1 17652.77 12772.90 3564.11 o -10 25 1 35441.96 31965.80 3387.64 o -7 25 1 44201.77 40804.19 3888.75 o -18 26 1 55.98 3634.21 4121.89 o -15 26 1 26121.36 27587.06 4058.09 o -12 26 1 1493.23 -1059.00 3046.90 o -9 26 1 30391.05 35059.46 3935.19 o 0 1 2 979234.94 940451.62 9336.87 o -2 2 2 1017107.38 977089.69 7892.82 o 1 2 2 208831.02 210674.17 1892.25 o -4 3 2 9818.94 10685.96 415.82 o -1 3 2 450087.94 450132.62 3518.54 o 2 3 2 24283.22 26027.28 677.73 o -6 4 2 72928.83 77359.06 1230.23 o -3 4 2 542036.00 533630.12 4254.87 o 0 4 2 43711.27 42991.33 809.61 o 3 4 2 205517.34 202981.50 2192.74 o -8 5 2 105848.70 103825.40 1685.88 o -5 5 2 130472.19 131868.05 1670.84 o -2 5 2 329808.69 337612.31 3047.61 o 1 5 2 200186.55 199471.25 2166.57 o 4 5 2 880216.31 881787.56 7033.82 o -10 6 2 291809.72 297586.78 3129.32 o -7 6 2 138426.75 141110.38 2035.71 o -4 6 2 1001064.38 988970.31 7656.20 o -1 6 2 158521.78 158769.59 1895.05 o 2 6 2 1573338.50 1562786.12 12605.68 o 5 6 2 89094.34 92369.84 1560.53 o -12 7 2 64584.93 63321.30 1248.91 o -9 7 2 136684.86 139446.42 1921.83 o -6 7 2 645074.75 635765.88 5731.04 o -3 7 2 130622.53 130778.16 1459.26 o 0 7 2 575627.19 569730.62 5785.91 o 3 7 2 849145.88 847543.62 7348.12 o 6 7 2 31542.40 34001.49 1136.80 o -14 8 2 70774.72 70111.88 1691.04 o -11 8 2 221974.02 222627.47 2826.37 o -8 8 2 243199.81 239765.86 3014.15 o -5 8 2 659463.25 666512.94 5581.79 o -2 8 2 6830.43 7603.58 601.10 o 1 8 2 1100191.88 1074994.38 10677.76 o 4 8 2 5077.64 6686.98 854.46 o 7 8 2 10014.00 12670.30 1276.76 o -16 9 2 145155.70 145557.97 3131.06 o -13 9 2 618390.62 613568.06 6652.04 o -10 9 2 50610.65 54412.33 1458.87 o -7 9 2 873030.12 867382.88 7386.50 o -4 9 2 140461.50 146813.91 1791.27 o -1 9 2 261777.98 273064.41 3943.40 o 2 9 2 324287.75 332731.69 4032.84 o 5 9 2 9451.09 10986.25 944.02 o 8 9 2 153847.39 165468.59 3691.57 o -18 10 2 15349.63 19210.86 1812.65 o -15 10 2 374579.78 373859.31 4703.32 o -12 10 2 158131.55 155158.19 2431.72 o -9 10 2 18034.52 19087.34 1014.16 o -6 10 2 611483.19 613150.50 5394.58 o -3 10 2 98135.56 102511.30 1651.81 o 0 10 2 408533.06 422401.84 5042.20 o 3 10 2 4932.42 5280.48 792.79 o 6 10 2 378843.41 378210.34 5817.13 o 9 10 2 57722.96 54183.94 2768.17 o -20 11 2 32405.22 33145.66 2281.94 o -17 11 2 95197.95 94198.66 2530.32 o -14 11 2 867857.56 850371.44 9039.50 o -11 11 2 8080.57 8307.03 999.11 o -8 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