data_2241143
_cell_angle_alpha                90.000
_cell_angle_beta                 100.750
_cell_angle_gamma                90.000
_cell_length_a                   18.9000
_cell_length_b                   8.3880
_cell_length_c                   24.1500
_exptl_crystal_F_000             2384.00
_reflns_d_resolution_high        0.7680
_cod_data_source_file            wm5209Isup2.hkl
_cod_data_source_block           I
_shelx_title
' AuFSP all anis, H; new proc data; new shelx rigid phenyls'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            970.59
_shelx_f_squared_multiplier      1.000
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'
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
4 0 0 49634.44 52735.82 2666.20 o
6 0 0 23221.63 26222.55 1364.93 o
8 0 0 8686.24 9558.69 583.19 o
10 0 0 38556.68 39436.07 2063.60 o
12 0 0 47177.12 47131.36 2470.29 o
14 0 0 60170.73 59181.91 3095.71 o
16 0 0 106520.79 104110.36 5341.48 o
18 0 0 65829.36 63949.03 3371.05 o
20 0 0 10600.96 10742.22 861.04 o
22 0 0 145.68 -340.00 553.94 o
24 0 0 180.49 243.81 629.58 o
1 1 0 237002.58 241798.69 12105.38 o
3 1 0 213495.70 221783.70 11112.73 o
5 1 0 60331.57 63157.20 3197.45 o
7 1 0 4086.23 4468.84 356.77 o
9 1 0 18752.81 20059.49 1096.66 o
11 1 0 85818.20 89437.49 4564.91 o
13 1 0 46925.63 47886.13 2521.60 o
15 1 0 33406.38 32714.28 1803.02 o
17 1 0 57054.49 56218.56 2976.45 o
19 1 0 25390.73 25514.81 1502.73 o
21 1 0 3126.04 3708.91 616.47 o
23 1 0 50.02 351.85 608.15 o
0 2 0 135253.83 144946.92 7277.50 o
2 2 0 151538.16 153803.67 7723.28 o
4 2 0 27137.34 28316.41 1469.07 o
6 2 0 28882.46 30060.18 1569.92 o
8 2 0 24.25 573.61 274.32 o
10 2 0 42747.28 43789.69 2291.40 o
12 2 0 64622.23 61750.28 3210.06 o
14 2 0 88343.00 87657.16 4520.53 o
16 2 0 32726.72 36108.27 1972.96 o
18 2 0 12401.95 12088.62 881.21 o
20 2 0 7261.86 7207.28 724.89 o
22 2 0 2285.94 2859.21 665.64 o
1 3 0 75724.16 77628.62 3931.67 o
3 3 0 75957.17 75036.54 3808.88 o
5 3 0 64792.36 69087.80 3519.93 o
7 3 0 18535.80 19702.47 1091.24 o
9 3 0 13526.65 14778.02 890.92 o
11 3 0 32254.37 32798.24 1779.19 o
13 3 0 48237.68 48219.07 2564.09 o
15 3 0 35212.10 35322.87 1936.40 o
17 3 0 22367.39 24031.00 1419.52 o
19 3 0 3389.81 3998.86 590.00 o
21 3 0 1091.20 333.45 595.80 o
23 3 0 10.36 247.97 661.35 o
0 4 0 76875.23 80901.58 4116.86 o
2 4 0 94412.84 97286.58 4933.15 o
4 4 0 82954.37 80813.84 4121.02 o
6 4 0 1472.66 1538.28 339.75 o
8 4 0 335.46 504.40 341.77 o
10 4 0 1077.20 213.68 410.22 o
12 4 0 27297.67 29636.97 1664.47 o
14 4 0 45863.25 46241.58 2483.53 o
16 4 0 32503.13 33429.33 1882.19 o
18 4 0 9364.56 10525.38 843.39 o
20 4 0 1813.31 1120.49 614.58 o
22 4 0 98.30 1809.07 650.51 o
1 5 0 85131.95 86330.18 4410.09 o
3 5 0 95978.36 99433.63 5064.89 o
5 5 0 21606.03 20589.48 1176.46 o
7 5 0 188.64 924.45 365.85 o
9 5 0 3725.52 3404.96 494.06 o
11 5 0 1109.92 882.60 490.02 o
13 5 0 23650.30 24181.02 1410.70 o
15 5 0 34121.38 35256.05 1981.78 o
17 5 0 11413.06 11169.58 896.34 o
19 5 0 5136.88 4307.73 703.46 o
21 5 0 1624.27 2215.01 714.80 o
0 6 0 12540.07 13430.23 858.14 o
2 6 0 25718.37 26890.08 1498.19 o
4 6 0 31641.18 30524.74 1685.02 o
6 6 0 2082.89 1958.96 476.79 o
8 6 0 3271.79 3530.77 537.68 o
10 6 0 18582.43 13990.98 937.94 o
12 6 0 17693.32 17459.10 1125.78 o
14 6 0 6631.23 6704.27 698.41 o
16 6 0 2192.86 2215.01 598.82 o
18 6 0 3136.72 2338.55 674.46 o
20 6 0 2553.88 2395.28 719.85 o
1 7 0 3501.38 3630.75 526.46 o
3 7 0 2060.76 1892.27 432.41 o
5 7 0 41.50 267.52 404.93 o
7 7 0 8883.43 7507.32 682.03 o
9 7 0 769.72 -132.62 512.46 o
11 7 0 275.42 -476.66 515.36 o
13 7 0 3000.22 2525.13 586.21 o
15 7 0 1447.58 1340.10 593.78 o
17 7 0 373.61 365.85 632.10 o
0 8 0 2239.23 2296.07 521.42 o
2 8 0 883.54 1366.57 476.54 o
4 8 0 1858.87 2169.62 505.53 o
6 8 0 942.69 1017.24 530.87 o
8 8 0 190.67 584.58 540.58 o
10 8 0 142.95 631.98 584.45 o
12 8 0 150.66 558.98 571.34 o
14 8 0 78.09 -591.51 591.51 o
16 8 0 104.52 -73.88 675.72 o
1 9 0 150.94 145.73 552.93 o
3 9 0 554.99 735.60 528.35 o
-23 1 1 302.26 351.60 628.19 o
-21 1 1 424.89 1288.41 561.00 o
-19 1 1 1164.03 1343.88 532.01 o
-17 1 1 23.43 -196.54 448.55 o
-15 1 1 5170.25 5518.99 580.29 o
-13 1 1 6819.10 7417.18 599.07 o
-11 1 1 16341.08 17159.05 1000.98 o
-9 1 1 24412.94 25648.31 1376.03 o
-7 1 1 70297.53 73593.82 3732.61 o
-5 1 1 35712.97 35954.46 1840.84 o
-3 1 1 27973.32 29656.26 1513.95 o
-1 1 1 1738.64 1700.65 181.29 o
1 1 1 29655.23 31764.61 1610.39 o
3 1 1 5537.84 7380.50 424.47 o
5 1 1 18856.77 20975.37 1104.98 o
7 1 1 9925.23 10911.90 639.41 o
9 1 1 16985.87 18844.58 1046.36 o
11 1 1 22541.32 22635.55 1260.93 o
13 1 1 5006.75 4336.98 506.92 o
15 1 1 11.94 -467.96 467.96 o
17 1 1 4894.58 4757.79 590.00 o
19 1 1 5159.24 4564.91 635.38 o
21 1 1 1115.79 1733.43 586.21 o
23 1 1 16.61 173.60 610.17 o
-22 2 1 437.07 510.20 607.52 o
-20 2 1 24.70 247.22 536.54 o
-18 2 1 1.38 391.69 481.70 o
-16 2 1 5088.07 4752.75 539.57 o
-14 2 1 2343.30 3037.85 487.25 o
-12 2 1 33910.87 34428.29 1856.09 o
-10 2 1 7855.56 7152.57 544.36 o
-8 2 1 22475.38 23003.42 1239.75 o
-6 2 1 89767.27 94743.42 4791.32 o
-4 2 1 19623.34 20500.10 1083.17 o
-2 2 1 24809.23 26509.74 1368.72 o
0 2 1 28886.86 31590.01 1598.41 o
2 2 1 11046.24 11109.45 617.98 o
4 2 1 6969.03 7840.02 482.59 o
6 2 1 20785.32 23521.68 1250.46 o
8 2 1 19681.57 19208.91 1070.94 o
10 2 1 18180.36 17529.57 1018.37 o
12 2 1 18262.93 17645.80 1056.82 o
14 2 1 10.27 347.32 433.29 o
16 2 1 23635.44 23277.11 1360.27 o
18 2 1 6633.94 6839.16 660.59 o
20 2 1 3624.53 3147.91 622.77 o
22 2 1 2567.08 3523.59 693.37 o
-23 3 1 1577.68 -632.48 709.89 o
-21 3 1 392.89 554.95 588.23 o
-19 3 1 168.03 -201.71 521.16 o
-17 3 1 240.26 904.79 468.09 o
-15 3 1 189.78 1041.32 434.93 o
-13 3 1 18744.93 18223.06 1112.42 o
-11 3 1 27002.22 26395.39 1466.17 o
-9 3 1 43113.59 45536.99 2379.65 o
-7 3 1 4830.27 4424.34 411.99 o
-5 3 1 5970.68 6137.22 448.17 o
-3 3 1 32653.00 34110.35 1768.10 o
-1 3 1 57814.96 61899.04 3144.88 o
1 3 1 1992.52 2186.77 273.94 o
3 3 1 28426.47 28916.62 1514.70 o
5 3 1 135409.19 141518.14 7139.58 o
7 3 1 57976.30 63560.11 3258.59 o
9 3 1 14197.07 14520.96 869.99 o
11 3 1 6428.74 6410.16 562.51 o
13 3 1 1639.12 1889.00 492.04 o
15 3 1 4771.22 5064.13 561.00 o
17 3 1 231.02 42.23 489.14 o
19 3 1 2235.31 2433.10 564.78 o
21 3 1 7653.59 7644.74 810.61 o
23 3 1 4960.46 4905.29 785.40 o
-22 4 1 2404.05 2352.42 707.24 o
-20 4 1 111.22 330.55 590.63 o
-18 4 1 33.15 986.35 522.55 o
-16 4 1 4702.79 5181.38 630.34 o
-14 4 1 27829.59 28304.69 1603.58 o
-12 4 1 34259.42 32177.98 1791.92 o
-10 4 1 8628.70 8812.63 655.30 o
-8 4 1 16356.93 16156.94 964.92 o
-6 4 1 19423.25 19019.81 1073.72 o
-4 4 1 1883.16 2612.25 336.73 o
-2 4 1 6365.70 7544.39 511.46 o
0 4 1 35297.32 37946.59 1937.28 o
2 4 1 78490.45 85019.45 4323.23 o
4 4 1 72187.70 71531.61 3660.12 o
6 4 1 36186.14 38355.17 2022.25 o
8 4 1 11163.09 11607.67 753.38 o
10 4 1 6872.29 6848.49 589.24 o
12 4 1 181.51 -498.72 498.72 o
14 4 1 3850.88 3690.00 557.22 o
16 4 1 6615.82 6934.98 687.07 o
18 4 1 3181.46 2685.24 578.65 o
20 4 1 2886.87 4213.18 661.85 o
22 4 1 6525.04 6835.38 869.87 o
-21 5 1 6309.85 7119.03 843.39 o
-19 5 1 50.04 50.93 587.85 o
-17 5 1 5575.13 5404.52 665.64 o
-15 5 1 19067.50 19103.02 1216.55 o
-13 5 1 23296.71 25843.85 1493.90 o
-11 5 1 36793.36 36440.84 2007.25 o
-9 5 1 9527.12 8723.12 678.62 o
-7 5 1 19400.57 19214.71 1116.96 o
-5 5 1 38197.49 38489.43 2044.69 o
-3 5 1 15414.69 17287.52 999.34 o
-1 5 1 5145.07 5622.61 473.38 o
1 5 1 27990.44 29909.27 1611.65 o
3 5 1 71160.16 71513.59 3674.36 o
5 5 1 83710.72 77899.28 4011.09 o
7 5 1 31018.07 31578.41 1725.23 o
9 5 1 7087.77 7518.54 639.16 o
11 5 1 3592.34 3615.49 550.54 o
13 5 1 0.19 326.01 468.59 o
15 5 1 3290.16 3601.75 598.82 o
17 5 1 5282.68 4593.90 674.46 o
19 5 1 8341.31 7724.16 818.18 o
21 5 1 7720.97 8739.00 905.16 o
-20 6 1 1781.63 1227.90 691.86 o
-18 6 1 264.47 287.31 604.12 o
-16 6 1 9065.03 9395.81 832.05 o
-14 6 1 24023.67 23539.33 1424.56 o
-12 6 1 36231.20 34343.32 1928.83 o
-10 6 1 58656.80 45307.42 2443.19 o
-8 6 1 45392.63 44416.75 2396.54 o
-6 6 1 30294.34 29116.18 1626.78 o
-4 6 1 35469.87 34572.64 1888.24 o
-2 6 1 1178.18 1840.46 404.05 o
0 6 1 22134.85 23241.81 1245.93 o
2 6 1 69796.50 72379.91 3746.10 o
4 6 1 65933.43 65260.25 3398.91 o
6 6 1 74893.87 71218.84 3710.80 o
8 6 1 66460.59 66720.74 3495.60 o
10 6 1 9137.89 7369.91 660.59 o
12 6 1 1939.57 1993.13 520.66 o
14 6 1 361.62 237.64 515.87 o
16 6 1 2865.64 3025.62 620.25 o
18 6 1 11062.84 12068.45 995.93 o
20 6 1 9602.13 7998.99 935.42 o
-17 7 1 807.41 3184.47 627.82 o
-15 7 1 1483.39 1956.57 590.00 o
-13 7 1 8082.63 7894.35 762.71 o
-11 7 1 43129.63 44024.05 2421.76 o
-9 7 1 74012.69 68184.90 3590.40 o
-7 7 1 25300.06 24076.38 1405.65 o
-5 7 1 3405.23 4209.40 515.62 o
-3 7 1 61.46 -73.37 399.13 o
-1 7 1 2733.10 3643.73 515.49 o
1 7 1 30712.76 30268.31 1714.39 o
3 7 1 44909.70 47637.14 2531.44 o
5 7 1 40304.12 40660.57 2199.88 o
7 7 1 70086.19 61827.30 3265.15 o
9 7 1 40091.50 38712.82 2138.11 o
11 7 1 2350.99 2618.42 564.78 o
13 7 1 535.92 46.77 538.94 o
15 7 1 1361.08 109.30 605.38 o
17 7 1 5387.15 4766.61 762.71 o
-16 8 1 1380.65 1834.28 690.85 o
-14 8 1 3832.12 4801.91 737.50 o
-12 8 1 15847.73 14456.17 1091.74 o
-10 8 1 37127.35 35945.64 2048.60 o
-8 8 1 34501.67 35422.46 2007.00 o
-6 8 1 9621.81 9738.72 798.01 o
-4 8 1 254.16 212.93 462.04 o
-2 8 1 1224.45 2351.16 496.71 o
0 8 1 18883.04 19889.93 1116.08 o
2 8 1 25163.29 27113.35 1570.80 o
4 8 1 36355.98 38569.11 2128.02 o
6 8 1 49758.00 49373.09 2672.63 o
8 8 1 27189.59 25246.29 1535.50 o
10 8 1 10682.20 10860.72 896.34 o
12 8 1 88.18 449.18 566.67 o
14 8 1 567.15 1577.10 630.34 o
16 8 1 5586.95 5704.56 811.88 o
-3 9 1 424.66 639.54 540.70 o
-1 9 1 4842.23 5705.82 675.72 o
1 9 1 25170.80 26706.15 1597.28 o
3 9 1 21623.59 24017.13 1461.12 o
-24 0 2 2063.93 1113.93 669.29 o
-22 0 2 11945.86 11717.98 939.20 o
-20 0 2 52045.73 51149.39 2767.18 o
-18 0 2 68523.64 70336.87 3679.91 o
-16 0 2 14222.45 14430.95 922.81 o
-14 0 2 2543.69 2484.92 458.76 o
-12 0 2 7095.97 7366.13 557.97 o
-10 0 2 38431.35 41588.05 2165.08 o
-8 0 2 79727.17 80775.89 4097.32 o
-6 0 2 102169.37 101109.45 5096.41 o
-4 0 2 252748.00 255188.97 12784.76 o
-2 0 2 270204.44 262411.09 13135.61 o
2 0 2 157.54 88.75 155.19 o
4 0 2 3871.05 3513.75 270.79 o
6 0 2 32435.01 32813.87 1696.74 o
8 0 2 189296.38 191827.66 9652.61 o
10 0 2 345496.44 351998.25 17678.45 o
12 0 2 90192.74 87864.92 4501.12 o
14 0 2 52318.66 49884.43 2639.48 o
16 0 2 16997.94 16540.06 1031.23 o
18 0 2 2238.09 1071.57 526.96 o
20 0 2 4189.05 3556.37 612.69 o
22 0 2 4496.32 4672.06 702.20 o
-23 1 2 6254.99 5525.54 758.93 o
-21 1 2 18610.36 18790.37 1230.42 o
-19 1 2 40176.65 37658.90 2096.50 o
-17 1 2 42804.73 42717.99 2307.04 o
-15 1 2 11856.31 12556.96 860.16 o
-13 1 2 38.66 -274.45 378.08 o
-11 1 2 12511.41 14174.53 847.30 o
-9 1 2 99664.80 99153.01 5027.20 o
-7 1 2 183145.59 181118.09 9105.10 o
-5 1 2 112979.77 113456.01 5709.85 o
-3 1 2 441959.03 436442.84 21846.50 o
-1 1 2 183214.55 187519.92 9393.67 o
1 1 2 42682.65 44243.15 2234.17 o
3 1 2 2913.80 3482.74 269.03 o
5 1 2 12655.97 13626.77 748.84 o
7 1 2 170458.73 175234.78 8817.29 o
9 1 2 184899.23 183467.36 9246.68 o
11 1 2 99979.73 100994.98 5146.96 o
13 1 2 58164.46 58044.28 3031.42 o
15 1 2 20879.41 19983.47 1210.75 o
17 1 2 2540.72 1777.55 492.92 o
19 1 2 2126.47 2232.66 567.30 o
21 1 2 6815.65 6894.63 753.88 o
23 1 2 4257.95 4114.84 708.50 o
-24 2 2 10400.39 9840.83 968.20 o
-22 2 2 12527.39 11508.71 970.72 o
-20 2 2 16650.71 16671.17 1128.30 o
-18 2 2 12809.54 13878.78 946.77 o
-16 2 2 9416.11 9386.99 719.85 o
-14 2 2 3437.58 3473.29 504.27 o
-12 2 2 3294.53 3075.29 455.73 o
-10 2 2 73679.93 76272.38 3902.55 o
-8 2 2 274673.72 281902.81 14159.66 o
-6 2 2 265154.47 270190.47 13560.58 o
-4 2 2 287183.28 295293.31 14803.73 o
-2 2 2 63217.45 63569.19 3214.60 o
0 2 2 92420.05 97671.46 4899.87 o
2 2 2 11569.61 12702.19 694.38 o
4 2 2 24546.21 27387.04 1427.08 o
6 2 2 87863.08 98587.73 4988.62 o
8 2 2 185276.70 194462.22 9794.57 o
10 2 2 172396.56 177929.72 8985.08 o
12 2 2 47781.25 48978.76 2581.49 o
14 2 2 10257.11 11004.94 787.92 o
16 2 2 1515.82 1904.88 470.23 o
18 2 2 363.57 448.80 491.79 o
20 2 2 4028.03 4325.38 654.29 o
22 2 2 10155.69 9659.30 900.12 o
-23 3 2 10620.25 9555.92 950.55 o
-21 3 2 10822.85 11562.92 954.33 o
-19 3 2 8528.91 9747.54 799.27 o
-17 3 2 11931.35 11170.85 833.31 o
-15 3 2 1256.31 999.72 450.06 o
-13 3 2 106.81 304.96 433.04 o
-11 3 2 15730.27 16680.88 1001.48 o
-9 3 2 33594.24 33651.71 1793.31 o
-7 3 2 127358.24 124146.27 6280.31 o
-5 3 2 248889.89 243682.64 12244.81 o
-3 3 2 106865.81 107500.06 5427.46 o
-1 3 2 24209.71 25660.67 1342.75 o
1 3 2 680.35 411.74 242.93 o
3 3 2 3267.66 3853.25 340.26 o
5 3 2 93963.45 99398.97 5037.15 o
7 3 2 74166.23 77107.08 3937.09 o
9 3 2 50387.18 50150.18 2616.41 o
11 3 2 55875.62 54427.02 2852.91 o
13 3 2 45288.04 46626.08 2488.32 o
15 3 2 18109.11 17849.90 1103.09 o
17 3 2 1299.11 -46.64 487.76 o
19 3 2 3601.74 2720.54 601.34 o
21 3 2 6667.30 7784.67 815.66 o
-22 4 2 13092.28 11286.83 1013.58 o
-20 4 2 14953.22 14783.94 1086.70 o
-18 4 2 10380.27 9534.49 825.74 o
-16 4 2 11598.25 11279.26 850.96 o
-14 4 2 982.72 1292.19 461.41 o
-12 4 2 1155.07 2060.70 468.34 o
-10 4 2 5165.94 5514.19 529.36 o
-8 4 2 17677.46 17320.67 1010.56 o
-6 4 2 129433.34 130393.05 6605.94 o
-4 4 2 137354.44 133905.55 6768.82 o
-2 4 2 124293.52 126814.74 6408.27 o
0 4 2 11750.70 12347.31 674.97 o
2 4 2 9175.21 10473.94 648.24 o
4 4 2 30638.24 33314.61 1764.69 o
6 4 2 72701.09 75279.09 3858.05 o
8 4 2 18921.23 19884.13 1144.19 o
10 4 2 16142.79 16671.05 1017.37 o
12 4 2 51286.70 52370.10 2785.46 o
14 4 2 33450.11 32737.22 1824.20 o
16 4 2 3154.75 2399.07 562.26 o
18 4 2 609.55 1197.64 550.92 o
20 4 2 3324.70 2836.52 679.50 o
22 4 2 7363.20 8241.04 901.38 o
-21 5 2 5366.02 4687.19 780.36 o
-19 5 2 6646.43 5956.69 762.71 o
-17 5 2 8150.98 8590.24 782.88 o
-15 5 2 9244.38 9039.04 774.05 o
-13 5 2 3184.45 3065.96 529.48 o
-11 5 2 3515.84 3761.48 545.87 o
-9 5 2 4797.19 4372.02 521.67 o
-7 5 2 17279.42 16395.59 997.32 o
-5 5 2 75477.65 73240.45 3771.81 o
-3 5 2 56426.42 58076.67 3006.84 o
-1 5 2 10882.41 10512.39 687.70 o
1 5 2 19053.91 19772.69 1129.69 o
3 5 2 439.12 1167.13 357.40 o
5 5 2 12209.42 11694.15 776.32 o
7 5 2 19900.35 19210.42 1131.33 o
9 5 2 26362.41 26726.07 1512.31 o
11 5 2 21224.96 24094.03 1385.48 o
13 5 2 25633.11 26243.48 1524.16 o
15 5 2 4725.16 5481.42 665.64 o
17 5 2 551.48 773.42 555.45 o
19 5 2 374.45 573.86 608.28 o
21 5 2 714.96 1395.57 690.85 o
-20 6 2 1426.99 1094.39 703.20 o
-18 6 2 1657.28 871.00 625.55 o
-16 6 2 8103.35 7847.71 784.14 o
-14 6 2 5260.31 5313.75 636.64 o
-12 6 2 1154.93 601.59 482.96 o
-10 6 2 9261.19 7789.71 668.16 o
-8 6 2 20539.09 20549.39 1244.92 o
-6 6 2 10482.00 10702.76 769.26 o
-4 6 2 13146.69 12985.84 856.00 o
-2 6 2 3980.37 3868.26 489.27 o
0 6 2 23756.82 25343.99 1348.92 o
2 6 2 20765.22 21383.45 1247.44 o
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