data_5 _shelx_title ' Bath in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 408.22 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.6924 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 7.6240 _cell_length_b 15.9360 _cell_length_c 9.2538 _cell_angle_alpha 90.000 _cell_angle_beta 112.333 _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 143180.42 139110.20 1347.82 o 4 0 0 159254.47 161537.39 4114.05 o 6 0 0 33170.26 35428.06 627.04 o 8 0 0 39344.17 40697.22 657.31 o 1 1 0 113770.34 109470.48 627.60 o 3 1 0 74406.78 75250.46 811.58 o 5 1 0 44129.74 45044.98 942.11 o 7 1 0 21637.05 22760.36 344.02 o 9 1 0 11836.22 12330.21 267.35 o 0 2 0 81249.19 87304.84 866.53 o 2 2 0 5127.75 4720.64 59.58 o 4 2 0 51975.51 51866.87 660.01 o 6 2 0 6342.07 6300.28 147.62 o 8 2 0 15650.64 16281.60 298.48 o 10 2 0 1979.98 1951.48 231.72 o 1 3 0 64308.43 65957.91 316.54 o 3 3 0 40217.15 41615.83 555.60 o 5 3 0 26444.45 26800.90 412.01 o 7 3 0 14033.89 14825.93 264.42 o 9 3 0 8388.68 8782.26 236.32 o 0 4 0 94169.80 98274.96 647.92 o 2 4 0 10483.93 10270.16 97.59 o 4 4 0 49119.41 52047.30 572.31 o 6 4 0 7102.60 7340.30 152.30 o 8 4 0 16143.72 17003.76 303.76 o 1 5 0 29458.19 29415.91 191.51 o 3 5 0 25122.14 23885.55 224.82 o 5 5 0 18121.36 18590.00 221.93 o 7 5 0 9290.08 9641.12 206.85 o 9 5 0 5776.07 6434.21 217.43 o 0 6 0 133216.66 136392.92 1098.66 o 2 6 0 33332.07 33404.93 304.40 o 4 6 0 62101.14 62965.65 704.13 o 6 6 0 12402.58 12500.88 204.23 o 8 6 0 18380.58 18930.88 345.78 o 1 7 0 73876.88 76731.14 481.26 o 3 7 0 49340.99 50581.68 520.85 o 5 7 0 30984.29 32162.75 344.11 o 7 7 0 15692.46 16340.22 278.39 o 9 7 0 8989.66 9621.82 489.53 o 0 8 0 59253.36 60719.86 628.13 o 2 8 0 15318.40 14911.46 143.29 o 4 8 0 35157.89 34927.43 363.17 o 6 8 0 6554.54 6731.78 150.74 o 8 8 0 10516.08 11151.21 353.35 o 1 9 0 23933.54 23878.90 195.03 o 3 9 0 18012.22 17965.74 243.97 o 5 9 0 13086.69 12991.30 173.73 o 7 9 0 6534.34 6833.07 184.65 o 9 9 0 3935.25 3567.95 426.98 o 0 10 0 30176.12 30621.97 346.19 o 2 10 0 7841.34 7912.20 105.98 o 4 10 0 18266.79 18795.19 278.24 o 6 10 0 3789.77 4101.78 130.30 o 8 10 0 6438.45 6488.02 217.76 o 1 11 0 6790.71 6779.22 97.06 o 3 11 0 5370.94 5527.98 134.95 o 5 11 0 4495.71 4724.15 113.09 o 7 11 0 2356.74 2350.08 118.93 o 0 12 0 7869.38 7716.00 178.00 o 2 12 0 1557.19 1456.37 54.43 o 4 12 0 5648.40 5564.12 134.82 o 6 12 0 1051.81 984.76 68.63 o 8 12 0 2331.62 2290.78 256.03 o 1 13 0 2950.00 3145.51 86.44 o 3 13 0 2075.84 2145.95 78.58 o 5 13 0 1846.31 1959.96 83.71 o 7 13 0 840.98 763.55 73.23 o 0 14 0 3173.81 3508.20 137.75 o 2 14 0 922.52 972.41 52.95 o 4 14 0 2140.09 2200.49 95.40 o 6 14 0 449.54 370.97 74.83 o 1 15 0 4865.97 4790.53 115.57 o 3 15 0 3631.10 3355.81 113.72 o 5 15 0 2925.29 2762.44 135.57 o 7 15 0 1309.11 1116.32 200.11 o 0 16 0 3856.73 3871.42 241.65 o 2 16 0 2848.31 2797.06 94.94 o 4 16 0 2454.36 2459.92 105.76 o 6 16 0 1246.85 1192.39 102.86 o 1 17 0 3.40 -7.61 39.16 o 3 17 0 16.31 8.04 34.37 o 5 17 0 0.71 52.60 54.50 o 0 18 0 847.39 604.58 102.02 o 2 18 0 324.58 265.89 38.46 o 4 18 0 577.66 572.46 63.52 o 6 18 0 148.25 186.42 170.07 o 1 19 0 993.71 1110.68 95.15 o 3 19 0 928.57 950.99 77.80 o 5 19 0 462.16 246.84 130.21 o 0 20 0 5185.79 5008.65 243.38 o 2 20 0 2341.74 2365.37 159.46 o 4 20 0 3564.25 3057.52 425.34 o 1 21 0 2053.39 1890.72 117.33 o 3 21 0 1871.48 1416.43 139.22 o 0 22 0 835.84 760.52 243.95 o 2 22 0 105.19 43.54 71.31 o -9 1 1 378.17 336.41 55.65 o -7 1 1 833.20 778.91 62.15 o -5 1 1 1324.90 1395.32 65.25 o -3 1 1 3802.14 4005.57 65.24 o -1 1 1 4243.34 4369.64 34.86 o 1 1 1 4636.86 4835.96 37.89 o 3 1 1 1254.40 1408.22 44.38 o 5 1 1 741.23 803.44 47.25 o 7 1 1 294.80 268.45 45.28 o 9 1 1 264.53 314.15 54.62 o -10 2 1 65.05 -32.00 144.24 o -8 2 1 397.89 426.17 67.81 o -6 2 1 53.60 135.67 34.10 o -4 2 1 769.45 821.69 32.00 o -2 2 1 31.60 96.06 10.02 o 0 2 1 1738.85 1848.02 19.80 o 2 2 1 46.99 107.49 12.42 o 4 2 1 922.03 916.97 42.07 o 6 2 1 89.59 45.30 30.21 o 8 2 1 330.63 390.27 48.61 o -9 3 1 121.99 168.65 48.15 o -7 3 1 607.49 590.25 53.62 o -5 3 1 228.48 188.18 19.02 o -3 3 1 1117.29 1102.23 34.41 o -1 3 1 77.58 160.16 10.21 o 1 3 1 1168.83 1182.44 18.80 o 3 3 1 240.98 250.71 17.51 o 5 3 1 942.80 942.35 51.83 o 7 3 1 221.33 160.42 41.15 o 9 3 1 357.19 470.36 78.09 o -8 4 1 2915.07 2967.13 121.23 o -6 4 1 1783.25 1720.45 63.14 o -4 4 1 9684.68 9842.74 202.09 o -2 4 1 2936.84 3022.84 49.70 o 0 4 1 15758.76 16717.50 93.90 o 2 4 1 3285.81 3147.02 46.72 o 4 4 1 7726.66 7698.94 103.69 o 6 4 1 1467.16 1428.88 68.10 o 8 4 1 2325.73 2260.44 109.96 o -9 5 1 1732.47 1903.44 119.60 o -7 5 1 5873.55 6051.65 155.98 o -5 5 1 6076.08 5904.86 103.57 o -3 5 1 18019.44 17887.35 182.98 o -1 5 1 13203.89 13557.16 109.93 o 1 5 1 22914.93 23920.18 161.55 o 3 5 1 8883.57 8424.52 103.95 o 5 5 1 9395.81 9451.71 150.19 o 7 5 1 2940.39 3215.83 117.31 o 9 5 1 2326.74 2251.73 184.71 o -8 6 1 6864.57 7295.48 204.87 o -6 6 1 4873.93 4964.99 115.13 o -4 6 1 23159.41 22385.71 300.96 o -2 6 1 12598.26 12275.42 133.88 o 0 6 1 42643.89 43704.56 267.76 o 2 6 1 11270.34 11189.22 113.27 o 4 6 1 19432.54 19313.79 225.50 o 6 6 1 4208.81 4314.00 114.04 o 8 6 1 5337.17 5588.75 185.76 o -9 7 1 3709.65 3797.34 165.68 o -7 7 1 11522.00 12064.96 225.94 o -5 7 1 12518.36 12753.40 176.51 o -3 7 1 32401.48 33162.02 298.73 o -1 7 1 24655.89 25282.37 214.23 o 1 7 1 42256.55 42684.10 312.54 o 3 7 1 17394.72 16988.03 186.50 o 5 7 1 16697.42 17030.96 211.68 o 7 7 1 5531.56 5672.23 165.05 o 9 7 1 4522.58 4462.93 489.23 o -8 8 1 10479.57 10847.12 241.70 o -6 8 1 6821.15 6932.60 136.13 o -4 8 1 31184.49 30952.05 350.49 o -2 8 1 15576.19 15849.04 166.75 o 0 8 1 48965.72 50348.35 335.35 o 2 8 1 13446.18 13523.00 127.75 o 4 8 1 25634.87 25426.20 305.78 o 6 8 1 5851.76 5857.21 150.55 o 8 8 1 8129.07 8444.66 259.47 o -9 9 1 2564.29 2228.07 204.32 o -7 9 1 8420.64 8753.05 196.93 o -5 9 1 6840.63 6855.77 124.52 o -3 9 1 20752.43 20622.22 231.59 o -1 9 1 11970.91 11899.03 136.54 o 1 9 1 24386.86 24817.12 227.21 o 3 9 1 8955.34 8639.68 126.08 o 5 9 1 12418.56 12635.31 203.24 o 7 9 1 3861.72 4023.76 152.27 o -8 10 1 7882.64 8297.79 242.91 o -6 10 1 3206.38 3357.94 95.34 o -4 10 1 19903.72 20019.94 229.29 o -2 10 1 5171.36 5019.88 75.39 o 0 10 1 28896.83 28757.16 265.83 o 2 10 1 6032.06 5623.11 79.16 o 4 10 1 18178.05 17633.10 286.27 o 6 10 1 3209.18 3132.45 112.66 o 8 10 1 6575.79 7154.27 485.00 o -9 11 1 3659.63 3538.47 434.95 o -7 11 1 11269.41 11432.99 262.82 o -5 11 1 9826.11 9837.01 151.30 o -3 11 1 26216.51 26731.20 409.78 o -1 11 1 15705.67 15585.80 146.83 o 1 11 1 29597.88 30145.59 279.12 o 3 11 1 11974.33 12153.34 175.99 o 5 11 1 15957.69 16107.94 239.50 o 7 11 1 5213.15 5107.58 186.44 o -8 12 1 13872.50 14291.22 331.77 o -6 12 1 8777.41 9142.29 208.74 o -4 12 1 36895.65 37256.06 389.72 o -2 12 1 17681.44 17727.75 198.51 o 0 12 1 51958.84 52629.03 529.42 o 2 12 1 16208.21 16175.68 197.86 o 4 12 1 31577.85 31386.04 498.28 o 6 12 1 7744.72 7798.29 194.57 o 8 12 1 10592.13 10255.80 862.53 o -7 13 1 16603.63 17258.54 336.82 o -5 13 1 16846.78 16499.04 284.69 o -3 13 1 38833.07 38682.81 406.36 o -1 13 1 28084.24 28103.59 276.82 o 1 13 1 45988.03 46478.13 419.79 o 3 13 1 21509.47 21317.03 281.79 o 5 13 1 23775.14 23538.26 343.65 o 7 13 1 8254.19 8284.04 271.48 o -8 14 1 13481.31 12820.41 789.17 o -6 14 1 9028.78 8911.83 261.08 o -4 14 1 36732.24 36237.13 480.97 o -2 14 1 18294.15 18753.20 243.35 o 0 14 1 51021.41 52122.05 606.67 o 2 14 1 17548.29 17877.60 238.10 o 4 14 1 32021.47 32371.61 412.46 o 6 14 1 8340.64 8541.14 269.27 o -7 15 1 13302.80 13072.35 364.93 o -5 15 1 13109.22 13310.17 302.58 o -3 15 1 30685.85 30931.28 392.48 o -1 15 1 21429.84 21771.02 276.54 o 1 15 1 35436.06 36069.98 395.50 o 3 15 1 16660.59 16470.95 272.81 o 5 15 1 20105.65 19738.00 364.60 o -6 16 1 7589.11 7493.20 243.81 o -4 16 1 29092.69 28021.86 422.32 o -2 16 1 13239.59 13328.18 225.26 o 0 16 1 38382.11 38202.77 571.95 o 2 16 1 12933.07 12918.63 208.56 o 4 16 1 25346.84 24997.29 401.57 o 6 16 1 6954.03 7318.03 442.56 o -5 17 1 9205.44 8915.79 274.99 o -3 17 1 20406.84 19739.40 317.14 o -1 17 1 12997.92 12596.80 274.20 o 1 17 1 23052.57 23174.60 392.11 o 3 17 1 10438.23 10100.62 248.12 o 5 17 1 14013.98 13264.87 334.74 o -6 18 1 4011.23 4019.62 256.49 o -4 18 1 17355.72 17601.40 319.35 o -2 18 1 6558.21 6593.81 187.61 o 0 18 1 22181.45 22558.02 349.46 o 2 18 1 6490.92 6519.55 169.69 o 4 18 1 15382.09 14546.59 334.36 o -5 19 1 7770.27 7330.25 346.69 o -3 19 1 16502.73 16935.46 364.05 o -1 19 1 10985.21 11472.60 278.24 o 1 19 1 18689.03 18287.43 504.50 o 3 19 1 8807.74 8853.57 251.09 o -4 20 1 18055.92 16379.04 544.84 o -2 20 1 9002.24 8903.85 255.24 o 0 20 1 23373.41 23689.69 383.14 o 2 20 1 8881.10 9171.21 285.48 o 4 20 1 15731.39 15038.63 626.56 o -3 21 1 14517.15 14166.44 574.65 o -1 21 1 10881.67 10726.23 264.96 o 1 21 1 16951.55 16946.68 460.94 o 3 21 1 8628.21 8275.43 811.61 o -2 22 1 8980.85 8080.14 591.86 o 0 22 1 19862.66 19344.52 905.96 o 2 22 1 8781.53 9703.43 734.84 o -10 0 2 7658.16 7715.04 486.74 o -8 0 2 28831.19 28916.52 794.09 o -6 0 2 28382.44 28982.44 644.87 o -4 0 2 94682.62 93073.48 914.74 o -2 0 2 69614.06 69637.76 404.48 o 0 0 2 153774.97 153106.39 1232.30 o 2 0 2 59867.12 57337.44 515.14 o 4 0 2 62626.57 56419.38 1655.47 o 6 0 2 20282.61 20855.09 470.78 o 8 0 2 16059.37 16872.03 405.38 o -9 1 2 8702.59 9437.59 246.24 o -7 1 2 41660.43 42001.35 514.86 o -5 1 2 29959.70 29279.41 295.88 o -3 1 2 138626.31 138302.83 814.40 o -1 1 2 63255.31 62914.27 423.65 o 1 1 2 166641.11 164431.34 702.54 o 3 1 2 35737.19 33953.15 290.45 o 5 1 2 52051.47 48391.77 956.25 o 7 1 2 11110.43 11788.25 238.54 o 9 1 2 13056.95 13372.06 441.56 o -10 2 2 5156.43 5705.72 239.69 o -8 2 2 21462.51 22170.52 398.10 o -6 2 2 19106.94 19133.39 246.99 o -4 2 2 69319.45 68401.54 550.69 o -2 2 2 48511.39 47582.12 279.84 o 0 2 2 120343.68 121562.34 598.58 o 2 2 2 41042.70 40449.35 262.94 o 4 2 2 47072.36 43254.98 602.87 o 6 2 2 15665.21 15691.72 265.56 o 8 2 2 13522.00 14595.61 262.04 o -9 3 2 4212.71 4417.86 165.47 o -7 3 2 23768.18 24365.48 450.99 o -5 3 2 10926.41 10655.90 168.32 o -3 3 2 63373.23 63306.01 466.41 o -1 3 2 11028.50 10894.46 94.47 o 1 3 2 71040.29 71128.14 371.57 o 3 3 2 13238.66 12715.42 136.76 o 5 3 2 30721.36 29638.46 468.54 o 7 3 2 5498.20 5785.71 153.78 o 9 3 2 8737.79 8337.36 403.03 o -10 4 2 3410.86 3674.56 270.24 o -8 4 2 14464.03 15024.39 354.72 o -6 4 2 10255.70 10353.21 165.23 o -4 4 2 38742.02 38770.29 362.98 o -2 4 2 18162.38 18022.29 164.48 o 0 4 2 55966.29 57885.89 330.88 o 2 4 2 18316.95 17463.04 131.86 o 4 4 2 26981.83 25620.65 398.89 o 6 4 2 8362.17 8618.39 179.11 o 8 4 2 8328.79 8785.95 221.96 o -9 5 2 4480.48 4361.79 163.63 o -7 5 2 22826.45 23653.58 466.89 o -5 5 2 12560.94 12361.18 176.86 o -3 5 2 61434.72 62021.48 478.29 o -1 5 2 19774.97 19957.72 163.66 o 1 5 2 69368.23 70655.92 418.86 o 3 5 2 13473.13 13152.80 126.84 o 5 5 2 27506.56 27127.46 302.18 o 7 5 2 5331.37 5470.00 157.40 o -10 6 2 4027.50 4146.10 490.94 o -8 6 2 15561.13 16127.12 322.79 o -6 6 2 13405.08 13859.92 206.30 o -4 6 2 44884.79 46333.12 375.72 o -2 6 2 29735.95 29174.43 298.79 o 0 6 2 62606.02 63422.24 394.99 o 2 6 2 26160.29 25654.86 196.21 o 4 6 2 31134.82 29125.47 415.02 o 6 6 2 10931.58 11288.12 213.88 o 8 6 2 9270.15 9895.95 253.41 o -9 7 2 5703.68 5724.75 181.96 o -7 7 2 24085.67 24887.72 354.24 o -5 7 2 17970.76 17769.34 211.24 o -3 7 2 65597.66 65508.25 633.28 o -1 7 2 32643.30 33703.78 254.41 o 1 7 2 75801.41 76934.00 473.07 o 3 7 2 21610.67 20990.38 191.08 o 5 7 2 30278.31 29390.93 310.85 o 7 7 2 7013.13 7015.44 188.92 o -8 8 2 14384.60 14963.31 291.03 o -6 8 2 14527.79 14882.77 233.95 o -4 8 2 42459.01 43436.35 389.59 o -2 8 2 34703.18 34730.20 288.19 o 0 8 2 63709.62 64802.23 451.87 o 2 8 2 30546.83 30735.70 268.77 o 4 8 2 29854.25 28942.88 373.50 o 6 8 2 11531.89 11386.99 231.71 o 8 8 2 8437.10 9001.65 335.70 o -9 9 2 3010.31 3067.18 140.37 o -7 9 2 12992.30 13218.51 238.77 o -5 9 2 9266.74 9190.31 143.30 o -3 9 2 34554.69 34360.93 320.64 o -1 9 2 16097.48 15985.16 152.55 o 1 9 2 37754.28 38297.15 320.20 o 3 9 2 11019.09 10259.46 181.30 o 5 9 2 17468.26 17199.11 247.94 o 7 9 2 4081.22 4304.00 162.65 o -8 10 2 5557.47 5562.58 199.75 o -6 10 2 4075.68 4100.77 115.57 o -4 10 2 13448.07 13427.08 207.23 o -2 10 2 7869.19 7965.69 115.83 o 0 10 2 16965.92 17177.28 150.87 o 2 10 2 7731.84 7528.30 123.12 o 4 10 2 9633.95 9146.66 168.77 o 6 10 2 3676.97 3717.79 131.65 o 8 10 2 3096.14 3936.66 517.26 o -9 11 2 1061.88 1052.62 184.12 o -7 11 2 4533.01 4570.87 161.14 o -5 11 2 2161.50 2166.64 75.95 o -3 11 2 9056.28 9741.17 156.83 o -1 11 2 2735.17 2666.86 53.02 o 1 11 2 10043.16 9877.26 132.70 o 3 11 2 1947.26 1852.37 65.37 o 5 11 2 4995.14 4942.84 136.17 o 7 11 2 858.92 722.25 86.94 o -8 12 2 1871.89 1956.80 115.73 o -6 12 2 911.50 893.17 77.89 o -4 12 2 3710.33 3762.06 97.00 o -2 12 2 1577.08 1561.18 56.74 o 0 12 2 4023.16 4186.87 120.33 o 2 12 2 1525.83 1564.66 58.28 o 4 12 2 2437.13 2546.47 91.10 o 6 12 2 1040.37 980.13 81.81 o -7 13 2 1977.44 2013.78 116.16 o -5 13 2 1206.20 1118.57 74.56 o -3 13 2 4246.53 4383.49 96.90 o -1 13 2 1640.63 1757.92 56.33 o 1 13 2 4817.74 5009.69 103.03 o 3 13 2 1399.90 1475.57 70.61 o 5 13 2 2997.95 2890.03 117.67 o 7 13 2 762.38 362.98 159.35 o -8 14 2 1794.04 1717.96 233.68 o -6 14 2 1662.02 1671.11 92.51 o -4 14 2 4329.98 4387.90 117.47 o -2 14 2 3490.36 3542.03 99.96 o 0 14 2 5642.90 5682.11 153.64 o 2 14 2 3557.15 3530.83 102.04 o 4 14 2 3104.66 2978.36 126.50 o 6 14 2 1660.96 1466.70 113.07 o -7 15 2 1371.71 1357.81 103.31 o -5 15 2 1732.80 1650.30 100.07 o -3 15 2 3450.59 3530.91 110.06 o -1 15 2 2681.85 2650.25 103.52 o 1 15 2 3782.47 3935.87 116.72 o 3 15 2 1698.23 1595.84 80.99 o 5 15 2 1803.66 1594.82 114.34 o -6 16 2 499.28 468.65 67.51 o -4 16 2 1241.04 1212.73 71.65 o -2 16 2 1185.16 1260.06 77.77 o 0 16 2 1398.41 1459.63 82.61 o 2 16 2 1119.84 1024.34 60.37 o 4 16 2 698.87 692.74 82.02 o -7 17 2 17.55 117.95 175.01 o -5 17 2 134.85 120.27 48.31 o -3 17 2 93.81 93.40 46.25 o -1 17 2 210.04 280.05 48.58 o 1 17 2 151.15 102.97 34.87 o 3 17 2 109.96 107.41 63.97 o 5 17 2 60.64 2.06 71.36 o -6 18 2 253.64 208.00 69.40 o -4 18 2 415.25 360.10 78.70 o -2 18 2 394.35 358.98 69.88 o 0 18 2 628.62 639.76 60.85 o 2 18 2 283.82 330.04 53.88 o 4 18 2 453.12 329.10 61.45 o -5 19 2 763.40 662.72 107.98 o -3 19 2 2258.26 2489.93 121.15 o -1 19 2 1367.93 1310.94 95.22 o 1 19 2 2329.14 2289.17 124.96 o 3 19 2 1007.08 1107.15 104.48 o -4 20 2 1691.67 1553.91 149.42 o -2 20 2 1358.35 1410.31 127.65 o 0 20 2 2285.75 2400.76 129.28 o 2 20 2 1079.00 1033.47 117.81 o -3 21 2 2373.11 2223.26 172.17 o -1 21 2 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