# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' C2221' _shelx_refln_list_code 4 _shelx_F_calc_maximum 933.04 _exptl_crystal_F_000 3016.00 _reflns_d_resolution_high 0.7697 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, 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' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' _cell_length_a 10.7901 _cell_length_b 11.1995 _cell_length_c 30.5876 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 500404.44 405450.03 4709.00 o 4 0 0 25682.48 23749.50 384.10 o 6 0 0 1652.99 1457.92 69.76 o 8 0 0 87.13 530.08 89.77 o 10 0 0 21587.25 21023.98 589.56 o 3 1 0 517.28 664.97 33.67 o 5 1 0 33600.40 36801.15 410.01 o 7 1 0 669.38 927.27 44.50 o 9 1 0 1432.60 1491.95 89.86 o 11 1 0 5064.26 5358.21 260.71 o 0 2 0 579373.50 432523.56 8777.97 o 2 2 0 513784.09 435109.03 12801.77 o 4 2 0 103616.84 97162.30 986.45 o 6 2 0 203.15 249.20 25.88 o 8 2 0 4433.81 4862.19 106.82 o 10 2 0 23587.92 21507.42 463.95 o 1 3 0 49861.74 50265.41 608.07 o 3 3 0 3108.45 3547.82 74.98 o 7 3 0 56.21 128.62 29.98 o 9 3 0 14936.63 14387.30 315.04 o 11 3 0 29019.14 28036.52 769.10 o 0 4 0 1564.07 1555.72 335.37 o 2 4 0 29180.32 33255.05 364.43 o 4 4 0 7465.08 8202.48 190.01 o 8 4 0 5052.55 5496.87 225.10 o 10 4 0 9506.79 9299.68 365.00 o 12 4 0 5762.74 6066.87 305.74 o 1 5 0 4515.53 4097.14 76.76 o 3 5 0 9237.64 10789.38 233.26 o 5 5 0 28831.19 28816.10 509.61 o 7 5 0 1987.27 1687.51 136.87 o 9 5 0 14595.74 13668.37 458.61 o 11 5 0 32212.95 30492.54 840.79 o 0 6 0 161414.72 169877.03 1977.40 o 2 6 0 62198.11 60483.57 652.37 o 4 6 0 257.23 255.97 43.36 o 6 6 0 462.31 618.53 67.64 o 8 6 0 1202.72 1239.32 74.34 o 10 6 0 198.08 362.63 95.99 o 12 6 0 1791.10 2225.52 199.68 o 1 7 0 48667.57 50368.88 503.93 o 3 7 0 25350.29 26144.09 532.13 o 5 7 0 18745.57 18642.34 390.57 o 7 7 0 3319.39 3122.67 140.53 o 9 7 0 2509.56 2760.51 143.27 o 11 7 0 10749.61 10553.47 436.69 o 0 8 0 210839.61 194606.72 4678.58 o 2 8 0 142192.45 137504.16 1447.98 o 4 8 0 15292.84 13909.25 253.55 o 6 8 0 0.59 55.28 37.95 o 8 8 0 160.48 397.99 114.65 o 10 8 0 1917.22 1614.04 170.05 o 1 9 0 30568.54 30708.29 407.67 o 3 9 0 10898.90 10447.70 194.45 o 5 9 0 1959.03 1946.13 117.31 o 7 9 0 14337.32 13512.33 352.49 o 9 9 0 1344.39 1520.60 113.27 o 11 9 0 201.41 346.85 78.55 o 0 10 0 55148.73 55451.45 984.78 o 2 10 0 89560.98 88332.26 998.27 o 4 10 0 5949.95 6079.83 208.63 o 6 10 0 32.77 131.21 42.25 o 8 10 0 6388.22 6487.44 242.92 o 10 10 0 14422.39 14795.95 574.75 o 1 11 0 15602.62 14371.83 258.67 o 3 11 0 7599.43 7666.87 178.36 o 5 11 0 164.16 127.71 43.12 o 7 11 0 1189.86 1385.30 96.92 o 9 11 0 4599.21 5003.88 316.41 o 0 12 0 31255.47 31961.91 653.51 o 2 12 0 9593.11 8894.44 203.54 o 4 12 0 4.05 121.80 87.64 o 6 12 0 105.76 143.74 51.29 o 1 13 0 1115.35 1184.01 82.83 o 3 13 0 1579.01 1897.31 99.27 o 5 13 0 6799.69 6572.48 212.91 o 0 14 0 556.26 607.20 99.21 o 2 14 0 1158.54 1209.30 89.53 o 2 0 1 144379.03 129602.23 1493.99 o 4 0 1 37397.07 36952.54 388.19 o 6 0 1 75243.30 76139.85 803.61 o 8 0 1 560.76 713.45 42.72 o 10 0 1 1757.02 1871.50 130.95 o -9 1 1 6817.30 6971.59 194.19 o -7 1 1 11647.03 12349.68 181.48 o -5 1 1 34669.53 34977.16 350.83 o -3 1 1 7689.34 7714.76 105.30 o -1 1 1 4161.69 3914.60 273.15 o 5 1 1 35281.29 35383.23 395.88 o 7 1 1 12382.91 13492.92 193.15 o 9 1 1 6601.05 6831.11 293.30 o 11 1 1 10299.67 10054.56 379.22 o -10 2 1 7221.63 7196.73 209.88 o -8 2 1 22378.82 22146.28 292.16 o -6 2 1 78852.12 77057.62 817.29 o -4 2 1 164481.84 167027.16 2098.15 o -2 2 1 69161.63 68219.04 809.37 o 0 2 1 13046.93 13385.01 176.31 o 2 2 1 67078.63 67054.99 980.96 o 4 2 1 165958.63 167395.92 1931.20 o 6 2 1 76057.20 74372.30 790.24 o 8 2 1 22938.71 23557.29 305.98 o 10 2 1 7089.95 6677.76 289.15 o 12 2 1 3601.47 3863.26 238.79 o -11 3 1 758.50 866.86 118.51 o -9 3 1 12946.14 13569.09 592.53 o -7 3 1 88191.47 88894.45 947.93 o -5 3 1 27527.39 26589.47 448.74 o -3 3 1 49002.43 53326.93 647.67 o -1 3 1 13279.08 13082.30 186.92 o 1 3 1 12570.02 12290.35 151.23 o 3 3 1 50162.91 54936.85 831.69 o 5 3 1 29178.41 28312.60 341.75 o 7 3 1 86408.23 86915.53 927.34 o 9 3 1 12911.17 13267.79 246.30 o 11 3 1 725.52 973.52 128.58 o -12 4 1 9357.09 9645.72 392.25 o -10 4 1 19825.63 19497.64 581.27 o -8 4 1 43817.53 42378.11 505.73 o -6 4 1 79539.95 78933.56 1188.01 o -4 4 1 81507.73 80555.26 970.38 o -2 4 1 33893.34 34495.77 728.37 o 0 4 1 49702.48 49010.75 464.06 o 2 4 1 32333.49 33628.57 437.83 o 4 4 1 80586.80 80228.44 1205.91 o 6 4 1 79692.14 79941.58 991.07 o 8 4 1 43951.47 43323.13 595.48 o 10 4 1 19248.08 18012.18 557.57 o 12 4 1 9190.46 9720.38 405.88 o -11 5 1 156.38 274.34 85.92 o -9 5 1 35597.85 35910.43 1048.77 o -7 5 1 38740.48 38731.69 658.82 o -5 5 1 10691.48 10370.40 238.82 o -3 5 1 3708.38 3463.45 167.68 o -1 5 1 7963.75 8492.38 111.50 o 1 5 1 8729.91 9440.45 134.36 o 3 5 1 3473.41 3240.20 112.06 o 5 5 1 11247.83 10779.89 248.64 o 7 5 1 39365.06 38922.61 670.45 o 9 5 1 37349.27 36469.29 665.60 o 11 5 1 144.66 216.27 82.36 o -12 6 1 5039.49 4989.06 287.37 o -10 6 1 3841.24 3802.23 233.45 o -6 6 1 92915.69 92972.86 1429.88 o -4 6 1 43593.39 42914.61 558.04 o -2 6 1 22868.52 22106.67 285.61 o 0 6 1 160.04 241.00 31.68 o 2 6 1 21746.26 20740.77 262.41 o 4 6 1 44228.58 43241.11 720.48 o 6 6 1 92536.30 90338.06 1395.55 o 8 6 1 29626.28 28817.02 556.21 o 10 6 1 3850.81 3824.16 235.83 o 12 6 1 5195.11 4944.03 290.34 o -11 7 1 6807.48 7125.71 348.40 o -9 7 1 11993.88 12267.64 450.91 o -7 7 1 4992.86 4556.81 202.64 o -5 7 1 2504.77 2585.30 266.04 o -3 7 1 16383.54 15700.13 266.97 o -1 7 1 8157.25 8781.62 126.16 o 1 7 1 7206.32 7709.63 117.38 o 3 7 1 16491.53 15793.21 255.37 o 5 7 1 2936.85 2946.56 129.46 o 7 7 1 5590.76 5520.52 192.86 o 9 7 1 11723.40 11981.99 321.57 o 11 7 1 7083.53 7497.22 360.85 o -10 8 1 104.70 256.56 94.80 o -8 8 1 11699.92 10715.42 300.38 o -6 8 1 17846.25 17251.17 387.33 o -4 8 1 30817.25 30449.90 444.39 o -2 8 1 33970.34 33530.55 423.60 o 0 8 1 12972.27 13019.46 211.23 o 2 8 1 33824.82 33776.37 428.66 o 4 8 1 31194.79 31000.77 452.11 o 6 8 1 18448.88 18258.58 317.51 o 8 8 1 12075.50 11341.00 314.11 o 10 8 1 76.49 284.41 97.77 o -11 9 1 4675.15 4411.25 197.67 o -9 9 1 2204.05 1963.63 186.05 o -7 9 1 1416.36 1529.76 113.75 o -5 9 1 22561.00 21546.21 376.04 o -3 9 1 12133.99 11286.96 203.70 o -1 9 1 3669.56 3588.62 103.52 o 1 9 1 3721.38 3535.56 102.89 o 3 9 1 10734.65 9948.76 189.26 o 5 9 1 22380.43 21530.06 463.48 o 7 9 1 1344.79 1456.68 112.98 o 9 9 1 2150.96 2227.19 114.29 o 11 9 1 4680.33 4873.13 210.84 o -10 10 1 403.76 651.19 134.50 o -8 10 1 4795.56 5242.24 217.41 o -6 10 1 313.97 526.16 114.95 o -4 10 1 41992.30 40190.58 610.49 o -2 10 1 21271.30 21737.45 327.62 o 0 10 1 1805.02 1980.42 97.33 o 2 10 1 21717.59 22220.77 334.39 o 4 10 1 42088.59 40809.84 619.88 o 6 10 1 275.81 318.18 66.79 o 8 10 1 4526.57 4755.46 208.39 o 10 10 1 424.61 534.46 130.95 o -9 11 1 4168.85 4030.36 287.37 o -7 11 1 10179.92 9789.57 398.84 o -5 11 1 12100.81 11565.01 269.97 o -3 11 1 5263.21 5440.90 191.15 o -1 11 1 5899.05 5988.69 153.59 o 1 11 1 5806.53 6038.28 154.12 o 3 11 1 5612.02 5527.13 149.29 o 5 11 1 12131.50 11578.39 271.02 o 7 11 1 9741.30 9759.08 252.87 o 9 11 1 3973.06 3862.42 201.95 o -6 12 1 6712.61 7017.01 214.22 o -4 12 1 1890.78 1929.71 109.46 o -2 12 1 1875.53 1941.19 92.83 o 0 12 1 147.63 268.11 45.83 o 2 12 1 1946.86 2058.63 96.73 o 4 12 1 1793.97 1923.50 109.84 o 6 12 1 6645.31 6946.79 213.22 o -5 13 1 2610.99 2763.44 176.23 o -3 13 1 719.16 722.49 69.08 o -1 13 1 7488.31 7367.52 190.85 o 1 13 1 7331.26 6898.52 185.25 o 3 13 1 738.83 742.26 70.78 o 5 13 1 2630.09 2768.03 138.55 o -2 14 1 2850.40 2897.14 126.09 o 0 14 1 1.82 90.05 44.90 o 2 14 1 2763.95 2693.26 122.04 o 2 0 2 7234.43 6781.98 163.84 o 6 0 2 154466.42 153660.22 1757.85 o 8 0 2 90746.70 88133.34 1368.37 o 10 0 2 38309.86 36836.23 639.80 o -11 1 2 4859.70 5300.73 264.86 o -9 1 2 35505.88 35070.14 880.08 o -7 1 2 44029.46 43356.04 492.78 o -5 1 2 26711.74 29466.50 336.14 o -3 1 2 32926.42 32371.59 447.49 o -1 1 2 5455.11 4419.10 113.56 o 1 1 2 4798.35 4003.10 66.59 o 3 1 2 31645.86 31470.01 420.06 o 5 1 2 24759.76 26763.23 307.56 o 7 1 2 45990.72 44577.75 503.87 o 9 1 2 37264.47 36160.21 509.02 o 11 1 2 4615.21 4504.97 244.12 o -10 2 2 27554.92 27247.04 649.70 o -8 2 2 44291.45 43304.46 504.60 o -6 2 2 114312.46 108312.64 1002.81 o -4 2 2 86596.16 86235.54 1019.99 o -2 2 2 38980.95 41484.15 502.79 o 0 2 2 72.85 139.84 20.74 o 2 2 2 41924.78 44862.23 545.57 o 4 2 2 86342.94 89512.12 1182.36 o 8 2 2 43597.72 42141.20 570.88 o 10 2 2 26302.91 24684.60 682.59 o 12 2 2 15077.75 14206.39 497.72 o -11 3 2 9991.12 9940.80 376.25 o -9 3 2 11430.08 11654.01 225.51 o -7 3 2 22418.39 22264.78 291.06 o -5 3 2 9444.42 9779.68 135.34 o -3 3 2 104382.35 110607.65 1291.80 o -1 3 2 54794.83 59659.81 617.59 o 1 3 2 54283.29 58318.29 601.64 o 3 3 2 104918.66 110864.77 1608.60 o 5 3 2 10258.55 10984.10 186.35 o 9 3 2 10720.22 10560.56 270.19 o 11 3 2 10405.67 10024.34 392.25 o -10 4 2 1206.82 1334.41 96.78 o -8 4 2 6224.97 6251.32 192.51 o -6 4 2 17553.68 18009.67 407.70 o -4 4 2 161127.27 159499.14 1856.78 o -2 4 2 211414.30 213304.17 2462.65 o 0 4 2 2486.00 3525.47 62.96 o 2 4 2 215295.63 214986.78 2136.69 o 4 4 2 164032.77 164644.17 2376.10 o 6 4 2 17558.83 18206.74 767.34 o 10 4 2 1217.28 1319.55 139.84 o 12 4 2 2175.90 1829.72 174.20 o -11 5 2 4501.58 4589.11 255.38 o -9 5 2 3878.59 3557.21 148.67 o -7 5 2 6601.78 7219.72 203.30 o -5 5 2 16213.91 16677.59 258.97 o -3 5 2 14685.58 15618.37 231.04 o -1 5 2 10406.85 8999.99 114.97 o 1 5 2 9702.69 8045.23 120.74 o 3 5 2 14630.10 15526.46 241.36 o 5 5 2 15769.48 16129.22 330.55 o 7 5 2 6872.71 7444.96 426.91 o 11 5 2 4433.40 4689.84 266.04 o 13 5 2 1753.52 1796.54 187.83 o -12 6 2 3810.65 4048.73 261.90 o -10 6 2 8837.61 9177.62 376.25 o -8 6 2 10795.33 11254.18 268.23 o -6 6 2 21740.16 21814.20 844.65 o -4 6 2 54296.29 55883.92 704.76 o -2 6 2 105905.48 106994.95 990.46 o 0 6 2 991.10 1326.07 60.20 o 2 6 2 107082.44 107997.44 1117.20 o 4 6 2 54973.81 55211.09 712.32 o 6 6 2 22542.90 21527.02 431.71 o 8 6 2 10056.49 9918.70 270.61 o 10 6 2 8872.20 9274.21 386.92 o 12 6 2 3929.14 3721.06 253.01 o -11 7 2 804.26 660.07 126.21 o -9 7 2 12999.89 12322.16 450.91 o -7 7 2 24335.85 23642.70 476.54 o -5 7 2 21969.45 23190.96 454.46 o -3 7 2 745.95 866.60 94.86 o -1 7 2 2229.56 1997.01 66.64 o 1 7 2 2153.51 2034.84 55.18 o 3 7 2 921.32 902.31 57.39 o 5 7 2 21423.46 22020.04 348.71 o 7 7 2 24302.05 23796.34 488.39 o 9 7 2 12956.85 12555.05 364.70 o 11 7 2 750.09 927.89 143.39 o -10 8 2 7663.31 7920.88 367.96 o -8 8 2 38145.11 38275.43 604.29 o -6 8 2 15775.07 15767.47 365.28 o -4 8 2 25357.06 25230.56 401.70 o -2 8 2 17247.69 17784.43 262.57 o 0 8 2 1762.40 1993.15 73.12 o 2 8 2 17182.68 17681.22 264.36 o 4 8 2 25548.18 25217.64 386.74 o 6 8 2 14531.73 14317.26 270.94 o 8 8 2 38274.35 38381.88 589.81 o 10 8 2 7685.97 7721.53 255.45 o -9 9 2 13373.05 12909.94 498.31 o -7 9 2 28358.52 27087.02 558.38 o -5 9 2 1021.51 1113.48 75.69 o -3 9 2 7171.65 7062.92 152.52 o -1 9 2 4665.17 4844.09 121.64 o 1 9 2 4375.46 4407.42 115.73 o 3 9 2 6982.94 6724.52 150.43 o 5 9 2 992.79 1188.94 114.65 o 7 9 2 28913.23 27638.85 450.53 o 9 9 2 13401.95 12899.27 284.53 o -10 10 2 5379.14 5247.40 318.78 o -8 10 2 11064.71 11233.25 329.02 o -6 10 2 34203.37 33695.71 541.60 o -4 10 2 39095.13 37518.30 495.53 o -2 10 2 10604.42 10475.43 202.21 o 0 10 2 3892.27 3641.84 111.26 o 2 10 2 9953.90 9693.00 210.61 o 4 10 2 39015.00 37104.92 576.92 o 6 10 2 33478.60 32356.66 650.75 o 8 10 2 11007.75 10693.02 327.71 o 10 10 2 5350.96 4902.55 308.71 o -9 11 2 9728.50 9767.78 450.91 o -7 11 2 4146.94 3920.81 152.19 o -5 11 2 3061.05 2748.40 133.31 o -3 11 2 13456.80 13359.73 248.23 o -1 11 2 14224.39 13531.53 249.23 o 1 11 2 14027.13 13062.49 243.74 o 3 11 2 13443.57 13829.58 256.10 o 5 11 2 2807.96 2340.95 116.38 o 7 11 2 4374.35 4537.90 207.58 o 9 11 2 9565.76 9745.21 415.95 o -6 12 2 13740.91 13630.40 336.29 o -4 12 2 24512.41 23432.05 437.48 o -2 12 2 26361.71 26265.50 404.30 o 0 12 2 6619.50 6947.28 177.46 o 2 12 2 25968.69 25594.88 397.39 o 4 12 2 24590.44 23690.01 444.42 o 6 12 2 13840.87 13432.69 314.00 o -5 13 2 4115.68 4277.49 212.27 o -3 13 2 12067.56 12121.54 255.63 o -1 13 2 4327.17 4444.12 174.90 o 1 13 2 4318.05 4463.41 148.56 o 3 13 2 11272.35 11033.94 243.18 o 5 13 2 3985.05 3958.38 166.14 o -2 14 2 10200.96 10727.05 249.31 o 0 14 2 6729.46 6707.68 191.18 o 2 14 2 10319.65 10619.45 248.05 o 2 0 3 4971.90 3744.05 69.88 o 4 0 3 3378.32 3037.90 82.66 o 6 0 3 1197.84 1503.99 133.76 o 8 0 3 2279.65 2366.67 96.89 o 10 0 3 273.40 280.86 80.58 o 12 0 3 709.28 816.50 128.58 o -11 1 3 44294.14 44646.78 1102.10 o -9 1 3 20916.58 21015.59 335.32 o -7 1 3 132.61 259.19 24.76 o -5 1 3 76114.48 78585.47 937.50 o -3 1 3 55147.66 54997.16 511.15 o -1 1 3 2833.60 2491.99 82.19 o 1 1 3 3042.77 2724.08 46.03 o 3 1 3 54650.40 53066.91 493.59 o 5 1 3 77127.48 79535.20 740.58 o 7 1 3 51.43 214.65 54.65 o 9 1 3 20897.97 20245.01 325.26 o 11 1 3 44136.79 42717.52 1061.21 o -10 2 3 4244.19 4270.09 157.81 o -8 2 3 699.23 680.78 51.06 o -6 2 3 186.00 362.22 33.66 o -4 2 3 63747.21 65637.65 686.73 o -2 2 3 202295.80 195072.34 1956.34 o 0 2 3 273622.00 242886.70 2822.39 o 2 2 3 201291.22 196746.28 2240.03 o 4 2 3 64069.53 66262.65 808.15 o 6 2 3 224.62 385.41 28.45 o 8 2 3 897.48 939.97 86.92 o 10 2 3 4284.76 4443.94 239.97 o 12 2 3 1481.98 1621.15 161.17 o -9 3 3 2793.38 3247.46 149.54 o -5 3 3 25780.42 25176.61 270.96 o -1 3 3 11972.10 11886.99 165.57 o 1 3 3 11529.40 11482.35 127.35 o 3 3 3 25196.91 25180.02 338.74 o 5 3 3 26679.23 26369.11 365.57 o 7 3 3 11367.59 12178.17 183.13 o 9 3 3 2715.78 2891.12 130.51 o 11 3 3 9032.14 9095.86 376.85 o 13 3 3 5558.07 5343.39 301.60 o -10 4 3 11941.97 11715.92 293.13 o -8 4 3 1162.77 1206.12 83.03 o -6 4 3 8641.80 8946.90 132.99 o -2 4 3 341806.28 322568.28 2882.21 o 0 4 3 436631.91 379197.63 3805.63 o 2 4 3 345026.09 322536.75 3249.96 o 4 4 3 57579.53 61271.64 948.33 o 6 4 3 8602.27 8896.09 173.61 o 8 4 3 1329.81 1395.37 91.33 o 10 4 3 12542.60 12566.87 449.13 o 12 4 3 7020.07 6801.00 334.18 o -11 5 3 466.52 812.35 120.88 o -9 5 3 4725.92 4758.07 247.68 o -7 5 3 8064.99 8425.85 202.36 o -5 5 3 5324.06 5129.62 138.83 o -3 5 3 21602.54 23051.34 239.22 o -1 5 3 65240.80 67020.31 631.39 o 1 5 3 64292.76 65186.89 687.58 o 3 5 3 22069.63 23497.24 400.95 o 5 5 3 5520.66 5613.87 167.39 o 7 5 3 7918.94 8321.74 216.97 o 9 5 3 4631.43 4551.97 176.97 o 11 5 3 476.51 576.53 112.58 o 13 5 3 2259.75 2747.54 225.16 o -10 6 3 14128.44 13721.70 478.17 o -8 6 3 3946.15 3638.12 120.51 o -6 6 3 10352.72 10855.22 201.56 o -4 6 3 13286.27 14017.87 224.99 o -2 6 3 171113.72 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