# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 604.27 _exptl_crystal_F_000 2024.00 _reflns_d_resolution_high 0.7108 loop_ _symmetry_equiv_pos_as_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 22.7306 _cell_length_b 10.6253 _cell_length_c 17.1579 _cell_angle_alpha 90.000 _cell_angle_beta 117.028 _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 21019.91 -56.27 37.51 o 4 0 0 223620.13 218617.42 6286.52 o 6 0 0 58190.85 56551.86 2001.30 o 8 0 0 11501.43 12409.97 622.42 o 10 0 0 130111.91 148967.28 4230.24 o 12 0 0 51181.25 58370.21 2049.18 o 14 0 0 3731.58 4211.74 333.49 o 16 0 0 24756.70 26663.10 1022.19 o 18 0 0 33915.09 34578.98 1288.33 o 20 0 0 373.96 71.58 430.89 o 22 0 0 27493.38 26645.08 1489.52 o 24 0 0 16577.68 18007.74 1137.10 o 26 0 0 2154.86 3293.25 598.15 o 3 1 0 2467.02 2154.35 67.06 o 7 1 0 12392.50 11820.39 281.20 o 9 1 0 11942.83 13748.35 354.62 o 11 1 0 49401.53 54309.85 1216.87 o 13 1 0 4231.94 5099.55 203.73 o 15 1 0 30874.40 33191.82 790.00 o 17 1 0 8772.03 10013.92 362.54 o 19 1 0 1724.53 1651.37 249.04 o 21 1 0 19710.61 21573.77 894.00 o 23 1 0 28566.90 31588.71 1219.03 o 25 1 0 1786.11 2138.63 394.01 o 27 1 0 10243.69 14019.63 1095.46 o 0 2 0 161532.48 183152.63 4470.66 o 2 2 0 1721.60 2977.13 189.38 o 4 2 0 88886.96 104395.16 1941.89 o 6 2 0 53575.10 56869.27 1155.55 o 8 2 0 19440.73 20078.65 791.64 o 10 2 0 53658.22 57570.01 1287.37 o 12 2 0 18073.83 20608.46 466.80 o 14 2 0 1165.67 1156.70 171.54 o 16 2 0 24839.92 26403.82 663.35 o 18 2 0 45492.16 46969.96 1218.20 o 20 2 0 10345.41 9869.19 482.79 o 22 2 0 16245.64 17069.61 774.50 o 24 2 0 6230.13 6600.27 722.04 o 26 2 0 7045.25 8540.63 817.38 o 28 2 0 17713.64 19966.00 1367.34 o 1 3 0 64449.31 76129.38 1337.43 o 3 3 0 11656.21 10317.44 257.97 o 5 3 0 147709.05 153486.78 2845.41 o 7 3 0 64718.78 72593.64 1542.02 o 9 3 0 106.85 -26.65 129.79 o 11 3 0 55790.28 57897.17 1192.58 o 13 3 0 16414.05 16368.63 450.53 o 15 3 0 45134.60 45712.91 1191.63 o 17 3 0 21168.88 22513.82 658.99 o 19 3 0 8566.78 9839.39 482.92 o 21 3 0 10656.26 10233.06 507.22 o 23 3 0 10155.02 10358.08 510.19 o 25 3 0 359.27 1103.76 532.59 o 27 3 0 5873.44 5784.61 806.36 o 0 4 0 39624.09 49651.98 1270.15 o 2 4 0 2891.01 2669.49 175.16 o 4 4 0 11235.77 14762.16 425.68 o 6 4 0 13325.95 17270.80 451.62 o 8 4 0 165.77 280.54 118.93 o 10 4 0 11194.86 10134.94 311.12 o 12 4 0 4433.22 5044.51 244.54 o 14 4 0 250.62 329.10 199.29 o 16 4 0 28006.79 28783.03 938.90 o 18 4 0 2571.37 2921.47 344.49 o 20 4 0 4312.37 5139.93 518.33 o 22 4 0 3615.08 4216.51 454.64 o 24 4 0 2599.02 2802.44 351.38 o 26 4 0 3874.69 4281.67 779.86 o 1 5 0 10633.43 12145.08 482.14 o 3 5 0 1906.18 3311.56 233.54 o 5 5 0 79553.55 89909.88 1834.10 o 7 5 0 10023.23 10013.93 308.31 o 9 5 0 1451.43 2031.53 169.69 o 11 5 0 23927.59 22751.67 609.79 o 13 5 0 10235.43 10952.63 374.27 o 15 5 0 3256.30 3294.86 306.30 o 17 5 0 9954.65 9371.57 477.99 o 19 5 0 88.63 146.86 267.62 o 21 5 0 1851.73 1758.63 300.66 o 23 5 0 5575.06 5411.24 405.77 o 25 5 0 80.70 -10.27 525.91 o 0 6 0 12161.14 12538.44 946.61 o 2 6 0 200.70 159.91 252.86 o 4 6 0 8461.44 8936.12 365.03 o 6 6 0 4868.46 6397.97 264.47 o 8 6 0 475.19 447.93 198.72 o 10 6 0 1536.46 1439.78 206.32 o 12 6 0 314.86 552.29 188.31 o 14 6 0 1218.76 1402.91 287.02 o 16 6 0 10864.45 10431.42 511.48 o 18 6 0 1581.91 1656.61 297.14 o 20 6 0 1502.73 1580.45 371.83 o 22 6 0 884.83 871.13 348.02 o 24 6 0 2501.80 2946.81 366.33 o 26 6 0 3358.17 4270.49 744.39 o 1 7 0 6581.98 8207.80 404.51 o 3 7 0 141.86 249.93 293.85 o 5 7 0 1505.37 2496.70 380.50 o 7 7 0 14.02 106.13 234.64 o 9 7 0 284.65 504.43 230.04 o 11 7 0 969.26 771.41 285.01 o 13 7 0 5358.83 5298.48 373.76 o 15 7 0 210.72 537.84 288.23 o 17 7 0 831.78 965.10 299.75 o 19 7 0 1405.56 1497.85 317.34 o 21 7 0 18.51 181.32 313.18 o 23 7 0 2837.13 2870.19 558.81 o 25 7 0 225.53 527.35 347.73 o 0 8 0 294.65 630.38 520.71 o 2 8 0 0.08 -213.81 345.37 o 4 8 0 0.12 -232.67 349.83 o 6 8 0 3164.67 4145.18 392.38 o 8 8 0 4169.54 4101.33 369.45 o 10 8 0 2026.51 2479.15 368.94 o 12 8 0 662.64 705.57 312.12 o 14 8 0 94.68 -273.06 300.64 o 16 8 0 1415.76 871.24 362.15 o 18 8 0 2394.65 2091.19 344.13 o 20 8 0 1503.41 1604.26 350.70 o 22 8 0 44.76 -92.19 345.17 o 24 8 0 95.23 210.06 348.97 o 1 9 0 273.59 485.61 375.67 o 3 9 0 2603.03 2682.97 413.03 o 5 9 0 22.28 42.18 402.89 o 7 9 0 855.71 1213.59 292.17 o 9 9 0 224.13 -211.77 302.01 o 11 9 0 229.53 -147.63 329.03 o 13 9 0 47.67 250.22 331.62 o 15 9 0 19.58 -84.28 315.47 o 17 9 0 1740.21 1706.41 351.60 o 19 9 0 690.24 666.93 355.38 o 21 9 0 1353.40 1438.61 377.10 o 0 10 0 3927.58 4250.26 593.63 o 2 10 0 4486.58 4305.15 433.09 o 4 10 0 7959.00 9025.60 597.35 o 6 10 0 4799.07 5007.52 491.74 o 8 10 0 6442.27 6084.29 431.05 o 10 10 0 4829.03 4610.97 446.39 o 12 10 0 1061.91 1066.12 604.64 o 14 10 0 23.48 -110.05 351.92 o 16 10 0 369.47 117.75 362.72 o 18 10 0 848.15 90.67 365.78 o 20 10 0 579.36 370.28 380.42 o 1 11 0 18188.50 18683.46 742.26 o 3 11 0 30.73 -240.97 397.24 o 5 11 0 12647.99 13127.85 725.47 o 7 11 0 1226.19 410.70 380.97 o 9 11 0 1546.33 822.67 411.41 o 11 11 0 6219.79 6064.19 496.40 o 13 11 0 1020.69 611.25 395.99 o 15 11 0 12.48 -81.83 384.61 o 17 11 0 3623.76 3682.69 459.79 o 19 11 0 519.98 528.70 392.14 o 0 12 0 5993.71 5799.08 991.86 o 2 12 0 564.55 116.45 464.81 o 4 12 0 3453.11 2605.75 507.87 o 6 12 0 5326.64 5496.77 551.58 o 8 12 0 582.30 -0.18 449.20 o 10 12 0 3382.38 3873.59 767.57 o 12 12 0 4549.29 4952.68 518.74 o 14 12 0 133.69 -224.21 421.48 o 16 12 0 5466.95 4701.02 691.74 o 1 13 0 7325.45 7180.21 724.83 o 3 13 0 610.28 -63.05 595.48 o 5 13 0 11459.54 11255.57 713.18 o 7 13 0 7615.39 7236.80 634.14 o 9 13 0 2255.20 2062.77 789.88 o 11 13 0 11304.56 11373.88 745.69 o 13 13 0 5651.06 5384.08 553.45 o 0 14 0 7528.14 6310.14 1075.84 o 2 14 0 2855.66 1065.37 630.78 o 4 14 0 3931.84 2868.90 907.89 o 6 14 0 10287.42 10413.68 730.14 o 8 14 0 8.22 -409.35 527.38 o -29 1 1 199.24 759.86 440.27 o -27 1 1 428.58 725.91 496.28 o -25 1 1 1259.57 2325.32 552.89 o -23 1 1 38.41 441.94 386.15 o -21 1 1 516.16 639.90 395.09 o -19 1 1 180.62 132.68 243.26 o -17 1 1 2361.22 2397.58 242.17 o -15 1 1 1943.13 2358.51 193.56 o -13 1 1 4327.41 5594.53 221.35 o -11 1 1 9935.18 10757.56 284.80 o -9 1 1 3119.38 4144.31 172.43 o -7 1 1 454.23 1089.50 81.35 o -5 1 1 893.82 1555.58 86.14 o -3 1 1 48613.41 49527.82 865.97 o -1 1 1 741.15 -36.67 24.45 o 3 1 1 3803.89 3235.77 114.46 o 5 1 1 19307.17 18403.66 437.54 o 7 1 1 27260.34 26349.84 794.81 o 9 1 1 38796.07 45680.52 1480.73 o 11 1 1 12285.06 13830.92 484.41 o 13 1 1 1896.44 1760.65 216.88 o 15 1 1 2001.97 2403.97 212.18 o 17 1 1 18.77 344.34 197.85 o 19 1 1 91.94 -214.99 222.41 o 21 1 1 48.74 -113.51 299.29 o 23 1 1 925.24 1733.87 504.54 o 25 1 1 37.18 -540.33 524.50 o -28 2 1 129.74 558.33 544.29 o -26 2 1 2104.23 3010.85 457.11 o -24 2 1 1261.89 1475.63 386.22 o -22 2 1 2077.94 2471.47 374.20 o -20 2 1 4191.87 5002.27 341.09 o -18 2 1 1548.51 1493.80 232.46 o -16 2 1 10361.83 10713.61 376.93 o -14 2 1 18986.08 19390.78 503.08 o -12 2 1 589.96 949.64 155.89 o -10 2 1 1679.98 2229.38 147.86 o -8 2 1 42.95 399.55 95.50 o -6 2 1 7863.22 8050.33 275.53 o -4 2 1 4532.54 5637.01 236.90 o -2 2 1 6550.65 6168.41 210.70 o 0 2 1 22429.44 31158.44 563.26 o 2 2 1 4472.45 5405.46 226.98 o 4 2 1 15278.45 18767.66 338.51 o 6 2 1 430.69 911.10 112.67 o 8 2 1 4571.06 4975.80 177.64 o 10 2 1 10480.17 13071.18 517.27 o 12 2 1 7604.33 7539.50 273.57 o 14 2 1 278.18 609.31 162.24 o 16 2 1 7100.47 8030.78 314.06 o 18 2 1 8090.10 9448.12 441.90 o 20 2 1 287.31 424.22 369.76 o 22 2 1 3932.75 4955.88 613.29 o 24 2 1 1333.50 2316.87 589.54 o 26 2 1 4.65 14.80 594.02 o -27 3 1 1028.00 1932.15 437.21 o -25 3 1 2389.84 3728.07 538.26 o -23 3 1 254.74 695.64 301.65 o -21 3 1 18398.66 17615.13 675.25 o -19 3 1 4907.60 5360.29 531.09 o -17 3 1 4526.92 4442.07 272.51 o -15 3 1 24730.93 26279.54 736.68 o -13 3 1 891.08 745.06 204.44 o -11 3 1 23710.38 23657.52 490.15 o -9 3 1 10899.88 12121.01 325.70 o -7 3 1 29321.57 29908.55 593.97 o -5 3 1 7499.60 8441.80 241.94 o -3 3 1 15469.27 17308.94 447.13 o -1 3 1 3895.78 4542.96 163.30 o 1 3 1 96538.88 111944.16 1947.90 o 3 3 1 32565.25 33064.97 573.81 o 5 3 1 2593.20 3051.95 186.16 o 7 3 1 66097.81 64974.84 1225.35 o 9 3 1 16499.20 18374.56 474.77 o 11 3 1 10511.91 9626.60 313.28 o 13 3 1 23560.06 24315.30 547.92 o 15 3 1 2997.15 3386.75 215.62 o 17 3 1 9306.18 8644.89 365.64 o 19 3 1 34058.77 35641.19 1118.62 o 21 3 1 322.07 71.13 392.47 o 23 3 1 3722.21 3251.70 471.32 o 25 3 1 1806.14 2228.77 656.65 o 27 3 1 99.29 493.52 675.58 o -28 4 1 675.05 1777.52 470.36 o -26 4 1 6705.35 7548.46 559.22 o -24 4 1 2228.28 2294.85 339.40 o -22 4 1 5473.11 6498.11 471.94 o -20 4 1 11673.86 12264.26 554.43 o -18 4 1 79.63 88.30 247.02 o -16 4 1 5773.84 5922.72 356.77 o -14 4 1 41820.11 42644.42 917.80 o -12 4 1 206.12 137.62 121.47 o -10 4 1 43852.73 47703.50 1000.44 o -8 4 1 19561.04 17224.09 395.78 o -6 4 1 9815.62 10141.30 289.14 o -4 4 1 48796.23 51831.18 1077.06 o -2 4 1 26438.71 27333.80 565.94 o 0 4 1 343.21 652.33 145.91 o 2 4 1 55455.49 60947.05 1253.78 o 4 4 1 616.00 715.90 138.44 o 6 4 1 3668.62 4064.64 170.85 o 8 4 1 10887.86 12292.25 362.61 o 10 4 1 2323.14 2593.08 182.45 o 12 4 1 6807.55 6849.58 258.45 o 14 4 1 3462.24 3308.13 212.92 o 16 4 1 46.89 -308.59 205.73 o 18 4 1 11968.85 12149.97 559.92 o 20 4 1 2066.96 2179.06 288.47 o 22 4 1 4613.67 5126.12 359.62 o 24 4 1 10214.18 11444.99 771.22 o 26 4 1 4.49 -37.86 720.67 o -27 5 1 4794.56 5554.59 1050.03 o -25 5 1 5468.40 6040.09 431.02 o -23 5 1 41.18 667.90 307.41 o -21 5 1 15293.12 14398.60 611.64 o -19 5 1 7059.22 7072.28 410.63 o -17 5 1 6710.50 6236.86 361.39 o -15 5 1 25246.31 25439.16 794.95 o -13 5 1 8855.58 8550.85 316.19 o -11 5 1 22719.24 23684.28 540.45 o -9 5 1 21053.71 22188.80 517.10 o -7 5 1 660.64 724.39 157.75 o -5 5 1 44382.12 46912.38 1092.97 o -3 5 1 61325.72 70941.05 1606.18 o -1 5 1 5707.34 5990.62 315.39 o 1 5 1 171860.13 199760.11 4382.03 o 3 5 1 28982.74 33434.43 995.26 o 5 5 1 40000.14 43864.53 942.81 o 7 5 1 46461.58 47892.56 939.84 o 9 5 1 5639.20 5473.12 241.61 o 11 5 1 28243.71 28436.51 661.57 o 13 5 1 22687.13 23844.19 680.65 o 15 5 1 944.10 870.34 256.97 o 17 5 1 12542.02 11965.57 528.98 o 19 5 1 21127.65 21317.78 767.82 o 21 5 1 76.44 77.71 276.23 o 23 5 1 11739.01 11976.18 629.53 o 25 5 1 6977.28 6648.25 855.41 o -26 6 1 4096.52 4267.73 662.37 o -24 6 1 1671.54 1534.26 344.94 o -22 6 1 6887.07 6872.47 420.90 o -20 6 1 18311.06 17259.69 681.85 o -18 6 1 1317.53 1145.41 289.93 o -16 6 1 13807.76 13438.50 579.43 o -14 6 1 18281.72 17974.44 602.02 o -12 6 1 2750.10 2727.07 246.88 o -10 6 1 27488.78 30090.96 700.97 o -8 6 1 37528.95 39122.88 870.21 o -6 6 1 15477.69 17804.48 534.90 o -4 6 1 45200.50 44827.80 1194.43 o -2 6 1 14354.90 15619.05 553.45 o 0 6 1 47245.95 51951.75 1358.40 o 2 6 1 44658.90 49606.97 1167.20 o 4 6 1 5241.90 6818.60 305.70 o 6 6 1 32646.99 35752.30 804.08 o 8 6 1 18456.45 19863.92 520.87 o 10 6 1 2099.49 2130.40 200.05 o 12 6 1 18868.69 19213.74 633.91 o 14 6 1 12883.41 12640.90 562.03 o 16 6 1 3800.34 3382.01 430.90 o 18 6 1 24697.14 23980.32 843.33 o 20 6 1 10829.41 10366.35 525.44 o 22 6 1 6023.22 5824.40 401.26 o 24 6 1 12393.08 12763.39 616.29 o -25 7 1 9611.10 9175.87 542.58 o -23 7 1 493.64 696.46 418.52 o -21 7 1 16408.69 16917.02 694.39 o -19 7 1 22643.40 21100.38 782.92 o -17 7 1 4281.71 4632.96 367.09 o -15 7 1 40109.97 36753.66 1506.37 o -13 7 1 2099.91 2028.18 279.70 o -11 7 1 20997.88 20997.36 617.66 o -9 7 1 68351.77 72113.30 1517.09 o -7 7 1 6260.52 5938.81 323.87 o -5 7 1 19106.25 20243.24 792.04 o -3 7 1 30255.18 33031.18 958.06 o -1 7 1 2722.62 2974.96 335.30 o 1 7 1 17688.90 19925.92 674.04 o 3 7 1 28577.55 31491.64 920.95 o 5 7 1 764.53 1461.49 308.27 o 7 7 1 38557.33 43192.43 965.04 o 9 7 1 12321.29 12498.31 589.38 o 11 7 1 941.96 1294.40 313.35 o 13 7 1 30721.77 29947.11 1003.14 o 15 7 1 3507.87 3209.07 341.29 o 17 7 1 15531.82 14539.79 734.34 o 19 7 1 9711.46 8651.75 494.48 o 21 7 1 0.18 244.98 315.06 o 23 7 1 13006.05 12861.47 1126.64 o -24 8 1 1200.34 1327.85 370.05 o -22 8 1 5080.40 5282.41 427.35 o -20 8 1 14031.93 12548.09 604.79 o -18 8 1 35.27 140.84 308.33 o -16 8 1 15142.17 13926.71 640.09 o -14 8 1 17003.62 16326.05 685.33 o -12 8 1 5992.49 6149.67 364.22 o -10 8 1 60710.97 62114.68 1643.37 o -8 8 1 3136.17 3460.11 317.67 o -6 8 1 28122.98 31077.07 949.48 o -4 8 1 47566.27 52546.61 1428.83 o -2 8 1 18.10 -176.59 349.14 o 0 8 1 26805.96 27683.57 876.97 o 2 8 1 47348.06 53986.27 1458.96 o 4 8 1 301.07 -118.08 342.66 o 6 8 1 33210.08 34885.43 923.21 o 8 8 1 46660.59 46404.91 1140.18 o 10 8 1 5.68 -165.19 271.55 o 12 8 1 47227.03 47711.44 1496.87 o 14 8 1 21170.03 20398.04 775.55 o 16 8 1 3362.25 2409.67 343.32 o 18 8 1 24227.02 22941.64 847.83 o 20 8 1 3826.74 3647.21 391.00 o 22 8 1 3981.06 3655.03 400.15 o -23 9 1 67.43 -191.94 357.22 o -21 9 1 10088.16 9870.61 580.48 o -19 9 1 13355.90 12814.69 626.13 o -17 9 1 1494.49 1450.26 346.60 o -15 9 1 40575.81 37724.07 1243.66 o -13 9 1 7820.73 7771.92 478.64 o -11 9 1 3608.53 3672.65 345.38 o -9 9 1 17403.56 16598.32 635.52 o -7 9 1 4746.71 4951.29 390.35 o -5 9 1 16474.66 15751.04 648.89 o -3 9 1 19768.24 23142.13 807.36 o -1 9 1 3111.24 3161.29 415.14 o 1 9 1 9805.83 12285.77 579.66 o 3 9 1 27480.77 29353.30 925.01 o 5 9 1 2080.17 2790.41 443.62 o 7 9 1 15216.54 18158.65 768.57 o 9 9 1 2210.20 1417.06 325.34 o 11 9 1 5246.79 4926.67 420.33 o 13 9 1 26218.95 24995.06 924.07 o 15 9 1 199.36 -137.81 330.38 o 17 9 1 15252.82 16218.05 788.46 o 19 9 1 7809.38 7826.80 495.33 o 21 9 1 1165.38 1661.28 381.59 o -20 10 1 8427.30 6825.06 495.07 o -18 10 1 167.61 -47.06 364.96 o -16 10 1 12654.65 11593.23 610.15 o -14 10 1 9818.11 8969.80 534.12 o -12 10 1 1709.39 1756.45 418.93 o -10 10 1 18652.13 18819.87 709.75 o -8 10 1 19295.04 20714.41 752.35 o -6 10 1 8966.38 9889.20 506.15 o -4 10 1 34979.25 36000.06 1243.96 o -2 10 1 3913.29 3903.71 416.83 o 0 10 1 6501.29 6732.17 455.89 o 2 10 1 22500.14 25283.08 848.51 o 4 10 1 3222.47 2449.43 397.10 o 6 10 1 28995.89 30459.19 1207.45 o 8 10 1 24700.68 25600.09 849.24 o 10 10 1 2.24 283.50 366.91 o 12 10 1 19314.28 19093.73 801.37 o 14 10 1 12153.74 10960.32 613.37 o 16 10 1 197.59 5.43 362.93 o 18 10 1 7920.26 7194.34 501.10 o 20 10 1 2327.05 1845.45 406.38 o -19 11 1 6081.78 5105.07 480.50 o -17 11 1 2829.44 3087.96 444.51 o -15 11 1 9729.92 8209.96 710.13 o -13 11 1 7.35 -297.72 371.46 o -11 11 1 11560.83 12497.66 684.28 o -9 11 1 9866.85 10580.74 613.00 o -7 11 1 533.70 -177.30 441.65 o -5 11 1 10858.50 11524.98 668.23 o -3 11 1 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