data_2240843 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 8.7757 _cell_length_b 8.7757 _cell_length_c 16.9004 _exptl_crystal_F_000 3139.44 _reflns_d_resolution_high 0.6564 _cod_data_source_file wm5142Isup2.hkl _cod_data_source_block I _shelx_title ' Jin-103 in P3(2)21 (No.154)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 2055.13 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' 'y, x, -z' 'x-y, -y, -z+1/3' '-x, -x+y, -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 1 0 3090.51 4901.15 147.00 o -1 2 0 3115.31 5204.90 149.39 o 0 2 0 14894.93 17218.05 162.94 o 1 2 0 7384.72 6990.58 131.78 o 2 2 0 4223555.00 3884635.75 156022.50 o -1 3 0 7334.97 6982.15 137.98 o 0 3 0 7662.75 7072.76 109.34 o 1 3 0 1669.12 1892.32 121.98 o 2 3 0 1336.32 1493.42 127.27 o 3 3 0 6491.82 7398.08 308.93 o -2 4 0 4223530.50 4119646.00 145388.11 o -1 4 0 1627.38 1866.72 127.28 o 0 4 0 58492.35 58508.00 693.11 o 1 4 0 480.78 592.64 133.25 o 2 4 0 28322.07 30064.77 508.42 o 3 4 0 2309.88 2220.17 223.00 o 4 4 0 966033.00 923424.88 19929.51 o -2 5 0 1376.46 1543.14 127.35 o -1 5 0 440.42 617.66 142.59 o 0 5 0 12835.98 11487.42 295.51 o 1 5 0 1261.06 1257.73 168.25 o 2 5 0 3822.54 3744.33 200.19 o 3 5 0 5427.22 5194.52 274.11 o 4 5 0 403.86 651.49 271.27 o 5 5 0 16665.44 17173.94 702.94 o -3 6 0 6566.02 7601.00 331.92 o -2 6 0 28333.09 29244.00 286.85 o -1 6 0 1254.53 1402.02 170.63 o 0 6 0 1445112.00 1393410.75 10217.89 o 1 6 0 1659.01 1875.62 216.38 o 2 6 0 125746.13 128386.20 876.69 o 3 6 0 736.75 860.12 283.70 o 4 6 0 30156.54 28948.45 574.83 o 5 6 0 655.37 570.89 494.50 o 6 6 0 258752.23 276901.75 3396.01 o -3 7 0 2265.93 2216.64 217.46 o -2 7 0 3809.42 3929.61 222.14 o -1 7 0 1717.91 1477.00 186.58 o 0 7 0 185.38 390.78 219.77 o 1 7 0 6654.86 6943.87 328.26 o 2 7 0 1249.10 1329.88 289.10 o 3 7 0 5625.31 5839.84 358.85 o 4 7 0 838.17 787.49 390.80 o 5 7 0 5230.06 4575.16 581.42 o 6 7 0 2349.99 1996.79 683.72 o -4 8 0 965968.75 975745.25 4465.09 o -3 8 0 5336.20 5353.15 304.42 o -2 8 0 125749.04 130116.09 1027.55 o -1 8 0 6738.56 6887.45 312.31 o 0 8 0 6496.07 5947.72 392.56 o 1 8 0 2094.93 2218.99 348.02 o 2 8 0 367403.47 376640.16 3607.52 o 3 8 0 1693.08 1370.91 381.09 o 4 8 0 87288.45 93464.22 1445.68 o 5 8 0 978.29 193.23 1153.74 o -4 9 0 426.87 796.18 280.74 o -3 9 0 695.49 582.70 336.13 o -2 9 0 1239.19 1203.31 333.27 o -1 9 0 2119.63 2044.83 355.51 o 0 9 0 739.07 853.87 422.13 o 1 9 0 1703.84 1420.45 466.61 o 2 9 0 189.80 139.99 472.44 o 3 9 0 8105.14 8407.48 1745.95 o -5 10 0 16785.28 16121.07 835.42 o -4 10 0 30173.65 29303.41 632.84 o -3 10 0 5548.03 5733.04 427.71 o -2 10 0 367374.62 373026.72 2145.09 o -1 10 0 1656.08 1238.08 451.06 o 0 10 0 162296.05 171493.59 2438.56 o 1 10 0 1666.74 1198.69 511.81 o 2 10 0 2936.12 1803.11 723.04 o -5 11 0 666.66 647.70 463.01 o -4 11 0 815.90 839.18 420.23 o -3 11 0 1665.21 1323.90 424.49 o -2 11 0 201.17 208.60 494.76 o -1 11 0 1608.85 1264.85 520.89 o 0 11 0 245.11 26.77 609.83 o 1 11 0 3529.91 2163.61 1357.24 o -6 12 0 258714.45 267604.03 3038.74 o -5 12 0 5138.40 5077.44 570.81 o -4 12 0 87272.84 87196.64 1295.76 o -3 12 0 8204.58 7613.20 628.48 o -2 12 0 2953.91 1586.77 705.93 o -6 13 0 2326.12 2013.33 1169.61 o -5 13 0 948.41 638.55 1123.11 o -1 1 1 60.72 1041.26 356.39 o 0 1 1 3000.48 3418.24 223.32 o 1 1 1 10591.50 10807.83 139.58 o -3 2 1 1127.22 1146.11 112.15 o -2 2 1 4.99 82.63 82.46 o -1 2 1 10572.74 10692.17 127.19 o 0 2 1 50.64 117.02 76.24 o 1 2 1 96065.70 95076.34 848.15 o 2 2 1 1437.19 1412.69 86.41 o -5 3 1 793.74 1245.93 125.59 o -4 3 1 3661.76 3706.28 137.43 o -3 3 1 142641.25 135406.98 608.72 o -2 3 1 1165.27 1635.01 117.88 o -1 3 1 96125.80 94534.57 633.52 o 0 3 1 1856.39 2366.81 97.18 o 1 3 1 13650.72 14177.82 185.54 o 2 3 1 10672.65 11024.84 187.46 o 3 3 1 16643.80 16786.39 265.57 o -7 4 1 99.93 260.23 204.22 o -6 4 1 5.72 204.04 154.95 o -5 4 1 11099.61 11205.02 197.82 o -4 4 1 173.31 193.85 88.35 o -3 4 1 3660.82 3695.38 137.37 o -2 4 1 1439.99 1408.04 89.72 o -1 4 1 13700.45 13988.47 191.90 o 0 4 1 58.95 105.12 87.41 o 1 4 1 27182.67 25899.92 264.92 o 2 4 1 76.36 185.55 152.01 o 3 4 1 56319.80 56260.29 659.43 o 4 4 1 1051.82 1316.53 232.33 o -9 5 1 886.83 1313.52 267.10 o -8 5 1 3779.23 3687.08 260.45 o -7 5 1 113220.95 111378.39 662.16 o -6 5 1 23386.10 23560.26 282.91 o -5 5 1 141127.66 129824.20 1491.35 o -4 5 1 11151.95 11618.07 201.37 o -3 5 1 772.61 964.60 126.31 o -2 5 1 10630.93 11037.11 181.80 o -1 5 1 27185.20 25990.93 269.86 o 0 5 1 7899.73 7309.55 202.15 o 1 5 1 20523.04 20739.31 276.39 o 2 5 1 5566.57 5404.59 215.92 o 3 5 1 46864.44 47395.00 510.86 o 4 5 1 193.00 245.29 264.47 o 5 5 1 44909.18 44526.86 729.36 o -11 6 1 3754.07 4173.74 541.46 o -10 6 1 54.80 165.96 315.67 o -9 6 1 4448.78 4215.51 305.15 o -8 6 1 87.06 157.79 251.20 o -7 6 1 318.49 408.17 194.44 o -6 6 1 2534.23 3073.37 224.87 o -5 6 1 23447.70 23787.02 277.60 o -4 6 1 5.40 116.03 152.36 o -3 6 1 16579.12 16599.98 269.76 o -2 6 1 74.19 86.53 152.39 o -1 6 1 20462.53 20642.66 266.01 o 0 6 1 312.50 459.45 215.13 o 1 6 1 6929.06 6884.97 253.72 o 2 6 1 146.80 329.63 242.20 o 3 6 1 15435.69 15695.28 410.10 o 4 6 1 511.32 484.90 328.56 o 5 6 1 1996.09 1303.52 476.88 o 6 6 1 479.34 217.21 528.77 o -13 7 1 5733.18 6023.66 753.14 o -12 7 1 1929.01 968.66 561.22 o -11 7 1 32059.28 31429.14 796.91 o -10 7 1 43895.18 45294.68 660.87 o -9 7 1 42070.91 40282.08 574.00 o -8 7 1 28397.64 28303.85 481.96 o -7 7 1 83.61 131.11 223.28 o -6 7 1 294.03 289.39 206.22 o -5 7 1 113207.32 112277.99 638.01 o -4 7 1 131.85 184.95 199.04 o -3 7 1 56377.10 56503.15 472.19 o -2 7 1 5588.95 5936.37 261.42 o -1 7 1 6867.16 6590.49 264.59 o 0 7 1 7532.46 7040.71 278.82 o 1 7 1 7746.33 7402.64 338.62 o 2 7 1 54.31 141.02 280.62 o 3 7 1 2503.33 2365.32 327.39 o 4 7 1 1587.81 1387.13 432.98 o 5 7 1 35197.95 35323.53 967.37 o 6 7 1 6270.70 6412.22 913.38 o -13 8 1 556.16 -194.28 828.11 o -12 8 1 355.03 306.29 557.93 o -11 8 1 7178.97 7177.07 461.12 o -10 8 1 1850.37 1739.17 343.20 o -9 8 1 15413.14 16074.12 539.92 o -8 8 1 328.29 162.38 152.95 o -7 8 1 28313.57 28394.28 518.56 o -6 8 1 86.29 37.93 282.85 o -5 8 1 3766.44 3838.71 291.04 o -4 8 1 1060.74 940.53 263.90 o -3 8 1 47004.13 47566.38 576.59 o -2 8 1 146.63 184.46 277.46 o -1 8 1 7680.32 7340.38 346.72 o 0 8 1 492.82 313.14 235.53 o 1 8 1 2367.82 1896.77 372.49 o 2 8 1 34.75 197.66 351.77 o 3 8 1 1934.75 1830.62 378.90 o 4 8 1 124.47 158.41 589.22 o 5 8 1 5089.65 3662.52 1249.82 o -12 9 1 24793.46 24157.86 1178.46 o -11 9 1 47.33 207.82 434.98 o -10 9 1 4332.31 4071.82 460.67 o -9 9 1 56125.62 55087.01 1262.71 o -8 9 1 15362.38 16658.59 473.66 o -7 9 1 42086.04 40183.82 958.02 o -6 9 1 4493.53 4904.77 374.18 o -5 9 1 866.13 1591.00 289.13 o -4 9 1 174.66 144.27 272.25 o -3 9 1 15447.34 14094.70 470.21 o -2 9 1 68.66 228.15 337.85 o -1 9 1 2390.81 2432.76 362.48 o 0 9 1 5007.53 5186.55 464.50 o 1 9 1 10914.62 10666.67 592.69 o 2 9 1 165.32 392.26 471.44 o 3 9 1 19027.76 18187.82 800.90 o -12 10 1 526.62 549.85 1536.13 o -11 10 1 4009.94 2845.04 532.87 o -10 10 1 132.49 29.35 484.41 o -9 10 1 4305.22 4047.85 502.71 o -8 10 1 1855.66 1452.90 394.49 o -7 10 1 44034.60 46284.97 767.99 o -6 10 1 55.24 344.76 354.80 o -5 10 1 44787.22 44325.24 832.06 o -4 10 1 508.62 510.50 362.84 o -3 10 1 2476.26 2211.72 393.94 o -2 10 1 41.41 356.19 375.51 o -1 10 1 10989.26 10663.67 568.31 o 0 10 1 418.59 489.37 501.61 o 1 10 1 762.87 618.17 516.07 o 2 10 1 926.88 -117.68 694.44 o -12 11 1 15197.90 4227.47 919.39 o -11 11 1 9922.89 7867.64 717.66 o -10 11 1 4053.90 3487.46 554.24 o -9 11 1 34.62 117.11 496.70 o -8 11 1 7232.86 7263.06 495.58 o -7 11 1 32055.92 31323.82 713.82 o -6 11 1 3758.67 3803.82 496.05 o -5 11 1 2004.54 1577.36 464.64 o -4 11 1 1613.76 1385.18 434.18 o -3 11 1 1926.22 1613.52 433.22 o -2 11 1 167.26 325.12 468.73 o -1 11 1 823.64 827.69 522.72 o 0 11 1 7905.25 8250.90 717.74 o -10 12 1 527.54 -4.57 660.34 o -9 12 1 24685.67 24407.58 927.70 o -8 12 1 355.39 311.77 552.75 o -7 12 1 1911.63 1533.72 530.85 o -6 12 1 489.28 649.42 532.98 o -5 12 1 35319.01 34879.33 898.36 o -4 12 1 124.80 618.21 531.46 o -3 12 1 18923.21 18347.50 727.67 o -2 12 1 924.69 604.82 826.18 o -8 13 1 570.05 -541.46 1452.66 o -7 13 1 5727.30 5504.72 1187.97 o -6 13 1 6320.34 6913.65 1666.33 o -5 13 1 5119.58 4049.97 1154.71 o -1 1 2 1572.85 2047.67 119.49 o 0 1 2 5566.24 5568.20 84.91 o 1 1 2 2795.71 3560.81 91.94 o -3 2 2 16265.29 15737.74 157.46 o -2 2 2 2.80 128.84 95.70 o -1 2 2 2795.14 3349.48 106.92 o 0 2 2 0.77 85.34 88.44 o 1 2 2 98312.07 95884.98 585.53 o 2 2 2 496.78 552.05 97.57 o -5 3 2 2410.55 2523.15 109.38 o -4 3 2 20615.69 19441.78 198.95 o -3 3 2 145360.41 141069.16 609.28 o -2 3 2 16255.54 15603.44 158.28 o -1 3 2 98311.02 95402.77 726.55 o 0 3 2 56661.65 55692.18 334.36 o 1 3 2 23224.06 22202.81 233.28 o 2 3 2 12494.37 13278.81 208.79 o 3 3 2 4234.73 3877.72 134.46 o -7 4 2 12787.50 12575.34 283.15 o -6 4 2 27.83 126.10 159.82 o -5 4 2 37861.56 37114.34 359.93 o -4 4 2 15.36 116.00 105.68 o -3 4 2 20628.65 19248.28 189.76 o -2 4 2 496.14 615.13 96.15 o -1 4 2 23203.12 21477.17 189.52 o 0 4 2 137.86 224.49 101.57 o 1 4 2 44576.24 43337.23 332.14 o 2 4 2 110.50 180.05 158.61 o 3 4 2 55826.85 55722.17 474.32 o 4 4 2 289.82 234.86 234.24 o -9 5 2 3762.32 3823.45 358.67 o -8 5 2 39873.59 39425.71 596.94 o -7 5 2 109193.51 107209.70 570.31 o -6 5 2 59890.05 57974.34 395.73 o -5 5 2 96758.66 94105.84 452.15 o -4 5 2 37856.69 37170.91 293.65 o -3 5 2 2398.80 2489.32 110.99 o -2 5 2 12480.80 13124.34 188.29 o -1 5 2 44600.83 43455.47 355.07 o 0 5 2 4768.46 4223.06 145.35 o 1 5 2 61197.92 59879.41 592.37 o 2 5 2 60959.90 58544.06 457.77 o 3 5 2 62706.29 62668.62 574.92 o 4 5 2 1146.30 1292.25 292.46 o 5 5 2 11869.36 12181.95 484.59 o -11 6 2 5007.52 5241.08 568.24 o -10 6 2 50.64 24.07 337.37 o -9 6 2 13790.99 14363.18 474.30 o -8 6 2 347.73 440.41 238.57 o -7 6 2 4916.34 4833.36 252.47 o -6 6 2 1020.29 978.43 174.80 o -5 6 2 59841.86 57902.09 589.53 o -4 6 2 28.39 79.61 153.44 o -3 6 2 4240.59 3994.72 123.28 o -2 6 2 110.95 241.64 144.67 o -1 6 2 61196.42 61092.66 500.70 o 0 6 2 24.00 65.14 227.77 o 1 6 2 4989.12 4999.21 241.46 o 2 6 2 420.21 348.68 246.64 o 3 6 2 19148.06 18604.24 425.49 o 4 6 2 301.95 543.31 323.09 o 5 6 2 5858.08 5907.62 484.58 o 6 6 2 126.40 438.28 518.95 o -13 7 2 2289.55 791.66 972.02 o -12 7 2 23738.48 23286.55 849.25 o -11 7 2 24348.09 24705.30 738.77 o -10 7 2 63931.66 64447.67 776.32 o -9 7 2 32993.70 32405.79 525.56 o -8 7 2 17946.66 17970.70 409.22 o -7 7 2 7716.65 7613.99 281.55 o -6 7 2 4897.58 4625.62 238.92 o -5 7 2 109207.88 108002.40 670.97 o -4 7 2 12786.79 12853.47 294.40 o -3 7 2 55828.48 55186.70 514.13 o -2 7 2 60967.65 60466.09 535.32 o -1 7 2 5019.75 5158.26 263.53 o 0 7 2 16354.47 15811.27 353.31 o 1 7 2 12.71 62.22 298.64 o 2 7 2 7362.42 6991.28 358.35 o 3 7 2 30824.21 31316.20 597.81 o 4 7 2 13088.42 13157.82 562.70 o 5 7 2 40213.78 40798.84 962.07 o -13 8 2 191.79 37.34 668.41 o -12 8 2 455.62 345.38 512.71 o -11 8 2 9278.92 9087.66 579.86 o -10 8 2 790.55 809.56 361.17 o -9 8 2 24862.20 25213.60 625.70 o -8 8 2 443.52 186.48 210.72 o -7 8 2 17957.88 18279.32 441.97 o -6 8 2 345.95 224.61 152.99 o -5 8 2 39878.43 38951.57 642.02 o -4 8 2 287.63 389.46 242.35 o -3 8 2 62610.73 62611.10 582.73 o -2 8 2 420.85 71.38 180.60 o -1 8 2 13.60 235.98 287.04 o 0 8 2 288.66 245.74 248.82 o 1 8 2 15154.57 15086.12 535.13 o 2 8 2 56.12 101.79 356.28 o 3 8 2 504.81 453.76 411.02 o 4 8 2 510.77 31.73 524.52 o 5 8 2 2017.55 879.27 1160.45 o -12 9 2 10469.38 9683.71 1053.53 o -11 9 2 1130.44 917.91 446.77 o -10 9 2 20401.50 20021.81 639.12 o -9 9 2 48890.90 49384.24 852.71 o -8 9 2 24879.34 25307.07 585.28 o -7 9 2 32993.09 31512.80 578.36 o -6 9 2 13799.25 13869.80 460.64 o -5 9 2 3759.62 3683.23 313.23 o -4 9 2 1125.60 1119.28 283.63 o -3 9 2 19154.79 18900.69 514.60 o -2 9 2 7367.24 7473.11 416.41 o -1 9 2 15150.25 14947.87 494.72 o 0 9 2 38725.96 40059.64 814.61 o 1 9 2 12891.04 12323.79 672.31 o 2 9 2 62.75 44.89 478.19 o 3 9 2 2500.28 2471.06 648.47 o -12 10 2 581.64 468.33 1035.40 o -11 10 2 1502.17 1162.66 470.29 o -10 10 2 862.89 1170.13 454.79 o -9 10 2 20414.40 19913.17 695.77 o -8 10 2 790.64 638.89 386.73 o -7 10 2 63862.16 65729.28 1105.79 o -6 10 2 51.67 37.38 358.66 o -5 10 2 11895.10 11659.86 541.48 o -4 10 2 299.67 275.97 360.78 o -3 10 2 30827.23 30887.30 669.02 o -2 10 2 53.78 189.91 375.33 o -1 10 2 12830.92 12045.19 587.03 o 0 10 2 1066.45 735.77 491.00 o 1 10 2 70.38 -213.25 519.88 o 2 10 2 226.75 741.83 688.64 o -11 11 2 15918.86 14595.95 802.20 o -10 11 2 1506.13 958.10 525.83 o -9 11 2 1133.00 852.25 494.98 o -8 11 2 9252.31 9445.92 549.86 o -7 11 2 24335.67 24272.26 655.96 o -6 11 2 5010.58 5631.60 531.33 o -5 11 2 5847.36 5161.99 522.60 o -4 11 2 13106.31 12377.56 550.29 o -3 11 2 520.65 991.87 430.14 o -2 11 2 53.63 257.06 489.38 o -1 11 2 46.34 258.27 524.79 o 0 11 2 22144.18 25603.90 967.24 o -10 12 2 582.24 342.73 645.94 o -9 12 2 10491.55 10027.82 666.59 o -8 12 2 449.84 246.08 579.33 o -7 12 2 23747.49 23325.01 887.11 o -6 12 2 125.87 89.61 516.79 o -5 12 2 40149.27 40217.91 947.82 o -4 12 2 511.03 299.76 556.33 o -3 12 2 2525.72 2647.67 539.50 o -2 12 2 225.82 584.55 1115.19 o -8 13 2 203.55 100.75 1536.53 o -7 13 2 2295.06 579.37 1106.43 o -6 13 2 5427.02 6128.71 1173.89 o -5 13 2 1979.73 649.15 1422.83 o 0 0 3 17.86 709.05 150.75 o -1 1 3 934.37 1913.37 81.56 o 0 1 3 1422.94 3123.04 106.17 o 1 1 3 21.17 287.59 84.52 o -3 2 3 14968.22 13895.84 170.20 o -2 2 3 42399.45 55014.62 340.95 o -1 2 3 22.38 261.74 107.37 o 0 2 3 34000.08 44145.36 342.44 o 1 2 3 14320.98 13147.88 139.58 o 2 2 3 52.98 276.76 116.97 o -5 3 3 3464.08 3734.72 140.52 o -4 3 3 8315.04 7316.02 143.16 o -3 3 3 22865.04 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