data_2241222
_cell_angle_alpha                90.000
_cell_angle_beta                 90.575
_cell_angle_gamma                90.000
_cell_length_a                   10.5658
_cell_length_b                   13.8297
_cell_length_c                   16.7166
_exptl_crystal_F_000             2080.00
_reflns_d_resolution_high        0.7108
_cod_data_source_file            ru2064Isup2.hkl
_cod_data_source_block           I
_shelx_title                     'I in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1444.90
_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 194489.55 209095.30 6333.43 o
6 0 0 185378.91 193664.06 5044.27 o
8 0 0 217931.19 216157.88 6623.48 o
10 0 0 808.59 1265.46 230.70 o
12 0 0 10501.65 10425.90 593.63 o
14 0 0 55455.01 56999.98 1980.79 o
3 1 0 215762.70 223672.80 5490.39 o
5 1 0 71575.50 75918.15 1439.24 o
7 1 0 25604.21 26407.53 562.14 o
9 1 0 28.89 344.26 147.26 o
11 1 0 80252.08 79412.34 1843.86 o
13 1 0 10055.14 10613.95 413.92 o
2 2 0 21183.09 23403.02 618.21 o
4 2 0 86923.09 94227.51 1758.26 o
6 2 0 710.29 1200.30 149.00 o
8 2 0 61.10 271.35 83.26 o
10 2 0 18464.08 18474.15 548.10 o
12 2 0 8323.29 9039.85 371.37 o
14 2 0 27.81 67.12 143.55 o
1 3 0 13288.94 14293.80 1035.76 o
3 3 0 145798.89 144013.88 4372.97 o
5 3 0 59889.87 61580.31 1184.98 o
7 3 0 11648.66 12536.25 319.14 o
9 3 0 16943.49 17025.78 502.58 o
11 3 0 42968.96 44069.82 1096.62 o
13 3 0 22062.88 23611.68 683.41 o
0 4 0 359330.03 358028.66 15172.48 o
2 4 0 4563.30 5264.35 161.16 o
4 4 0 81669.95 81320.43 2592.05 o
6 4 0 42484.15 42320.93 903.15 o
8 4 0 121534.30 119732.74 2693.44 o
10 4 0 750.78 1382.05 300.68 o
12 4 0 11526.07 11812.84 422.61 o
14 4 0 24812.95 26675.79 754.03 o
1 5 0 162691.47 160304.83 10178.65 o
3 5 0 110500.82 111870.58 2219.09 o
5 5 0 8609.41 9268.04 322.28 o
7 5 0 169360.00 159150.06 2969.79 o
9 5 0 40002.73 38963.42 963.79 o
11 5 0 17454.03 17395.13 529.12 o
13 5 0 2321.53 2008.01 204.45 o
0 6 0 466.69 1119.89 146.33 o
2 6 0 101198.19 104119.95 2658.14 o
4 6 0 176333.86 167755.12 3321.31 o
6 6 0 33075.08 31918.03 744.38 o
8 6 0 115.30 443.92 96.11 o
10 6 0 17555.52 17442.96 516.44 o
12 6 0 54867.95 52406.87 1269.73 o
14 6 0 10.14 0.00 157.71 o
1 7 0 26331.31 26773.74 1378.49 o
3 7 0 34.68 267.10 113.22 o
5 7 0 8904.43 9302.01 251.25 o
7 7 0 39953.14 38867.80 800.09 o
9 7 0 1997.18 2348.20 254.49 o
11 7 0 361.16 457.20 138.34 o
13 7 0 2349.88 2358.81 211.32 o
0 8 0 9326.30 9802.34 803.15 o
2 8 0 42716.91 44568.69 1030.72 o
4 8 0 86188.45 84419.91 1763.02 o
6 8 0 68.81 265.60 75.85 o
8 8 0 708.88 1327.66 194.12 o
10 8 0 8628.95 8813.86 333.15 o
12 8 0 13363.83 12907.70 435.61 o
1 9 0 177391.38 171934.44 7328.43 o
3 9 0 11674.85 11234.89 317.32 o
5 9 0 1737.98 1906.45 197.63 o
7 9 0 154914.64 147335.09 3046.20 o
9 9 0 39203.16 39474.19 1111.99 o
11 9 0 6424.96 6872.09 776.96 o
13 9 0 4873.31 4169.03 369.76 o
0 10 0 166682.02 168285.75 5619.46 o
2 10 0 18824.22 19184.96 617.42 o
4 10 0 171500.92 163072.25 3361.13 o
6 10 0 426.58 575.66 108.13 o
8 10 0 23627.14 23867.48 598.94 o
10 10 0 27600.28 28848.96 869.54 o
12 10 0 33581.46 31618.64 1166.64 o
1 11 0 14776.87 14351.18 467.23 o
3 11 0 88854.95 88252.44 2156.17 o
5 11 0 38074.57 36641.41 988.87 o
7 11 0 17016.32 16754.88 523.61 o
9 11 0 455.71 628.92 150.56 o
11 11 0 38929.42 39684.07 1361.73 o
0 12 0 54293.55 58776.23 4775.23 o
2 12 0 16997.11 16839.68 612.32 o
4 12 0 5954.51 6982.25 331.55 o
6 12 0 39160.91 35834.86 972.55 o
8 12 0 19114.12 18500.80 573.93 o
10 12 0 4934.49 5065.56 453.95 o
1 13 0 57577.78 56935.11 1736.34 o
3 13 0 8253.89 8229.34 349.04 o
5 13 0 114.98 368.82 148.69 o
7 13 0 24363.12 23528.71 696.78 o
9 13 0 4705.32 5020.14 811.88 o
11 13 0 1654.35 2077.70 401.57 o
0 14 0 109072.41 108379.04 4993.48 o
2 14 0 2575.67 3063.50 229.96 o
4 14 0 21994.23 21765.07 673.45 o
6 14 0 18964.34 18972.60 612.39 o
8 14 0 43389.24 43815.24 1157.77 o
10 14 0 530.03 584.90 185.19 o
1 15 0 2633.16 2942.57 230.82 o
3 15 0 105596.16 106376.94 3021.59 o
5 15 0 51012.63 53311.26 1402.32 o
7 15 0 7621.08 8199.95 430.94 o
9 15 0 1216.06 1550.83 523.79 o
0 16 0 37695.58 37759.52 4609.36 o
2 16 0 1581.37 1722.04 204.78 o
4 16 0 6043.78 6405.54 422.75 o
6 16 0 3482.21 3478.12 266.19 o
8 16 0 19695.52 20654.52 652.92 o
1 17 0 1814.97 2309.09 220.04 o
3 17 0 4804.55 4696.87 299.77 o
5 17 0 3803.45 3989.29 282.93 o
7 17 0 3671.54 4011.30 294.30 o
0 18 0 43346.66 46418.15 3020.53 o
2 18 0 5735.38 5780.98 346.30 o
4 18 0 939.72 1306.62 208.44 o
1 19 0 3380.26 3524.15 330.91 o
3 19 0 27315.07 29173.67 879.72 o
-13 1 1 29117.01 30144.78 828.72 o
-11 1 1 4146.20 4090.19 262.02 o
-9 1 1 8685.55 9294.05 344.66 o
-7 1 1 147727.69 150280.67 2806.95 o
-5 1 1 56956.73 60702.42 1378.95 o
-3 1 1 14776.72 15713.43 723.27 o
3 1 1 4468.83 4702.85 167.80 o
5 1 1 52.40 412.08 68.97 o
7 1 1 174911.61 178673.80 3307.39 o
9 1 1 82758.24 82155.32 1870.15 o
11 1 1 68.44 228.28 125.31 o
13 1 1 157.14 393.57 150.69 o
-14 2 1 4709.72 5116.79 312.25 o
-12 2 1 37099.60 39530.64 1011.65 o
-10 2 1 128815.92 131650.73 3386.65 o
-8 2 1 10617.22 10706.86 364.39 o
-6 2 1 3792.95 4620.77 159.62 o
-4 2 1 523247.78 495009.28 10480.08 o
-2 2 1 242789.84 235956.25 6879.40 o
2 2 1 3371.14 3827.73 153.95 o
4 2 1 407241.38 416936.28 7551.64 o
6 2 1 42101.22 44062.11 873.29 o
8 2 1 58719.89 60160.09 1277.33 o
10 2 1 29800.71 29788.44 806.43 o
12 2 1 103300.65 103115.11 2353.77 o
14 2 1 54.92 160.70 143.03 o
-13 3 1 4732.73 5401.90 372.97 o
-11 3 1 55933.98 55961.47 1350.46 o
-9 3 1 3632.92 4327.35 460.41 o
-7 3 1 145613.00 147190.23 2757.71 o
-5 3 1 5123.77 5641.38 201.11 o
-3 3 1 154798.80 151845.95 2997.20 o
-1 3 1 30334.12 30433.84 2699.02 o
1 3 1 230379.55 253095.66 20340.56 o
3 3 1 63100.13 65546.48 1227.36 o
5 3 1 153521.22 157223.50 2899.88 o
7 3 1 49771.34 50339.80 998.11 o
9 3 1 41787.27 40556.89 996.41 o
11 3 1 40720.32 40587.90 1020.56 o
13 3 1 6520.16 6935.83 376.62 o
-14 4 1 34001.89 35393.99 935.89 o
-12 4 1 1620.49 1828.75 195.41 o
-10 4 1 637.77 618.47 139.26 o
-8 4 1 80564.73 75877.23 1890.07 o
-6 4 1 155322.47 147904.50 3680.27 o
-4 4 1 7474.67 7816.71 274.07 o
-2 4 1 7900.01 8082.50 221.73 o
0 4 1 139495.97 112037.43 4801.42 o
2 4 1 161262.53 166951.09 4427.64 o
4 4 1 2371.47 3041.67 133.49 o
6 4 1 18948.40 19272.58 432.60 o
8 4 1 106872.62 108442.37 2061.25 o
10 4 1 1490.14 1858.50 216.45 o
12 4 1 21.94 255.39 126.92 o
14 4 1 12346.68 13812.16 562.24 o
-13 5 1 7649.89 7844.58 376.52 o
-11 5 1 10402.20 9854.95 370.66 o
-9 5 1 7197.68 7240.60 304.93 o
-7 5 1 44180.39 42782.27 879.73 o
-5 5 1 15666.06 15472.17 422.94 o
-3 5 1 13670.83 13441.51 325.34 o
-1 5 1 82481.19 86436.70 5026.25 o
1 5 1 62147.99 65430.56 1940.28 o
3 5 1 75264.68 75455.29 1976.78 o
5 5 1 22344.21 22027.68 477.53 o
7 5 1 24200.43 23932.27 698.28 o
9 5 1 28263.59 27563.79 719.39 o
11 5 1 5083.61 5031.72 277.36 o
13 5 1 5529.98 5571.14 365.01 o
-14 6 1 14792.93 14900.72 580.34 o
-12 6 1 6802.05 6161.19 300.23 o
-10 6 1 33283.57 33415.35 857.48 o
-8 6 1 19856.01 19218.80 538.40 o
-6 6 1 37966.80 37708.24 822.47 o
-4 6 1 39685.73 39015.01 818.37 o
-2 6 1 2201.28 2190.82 128.29 o
0 6 1 52923.46 49688.84 3715.76 o
2 6 1 14119.98 15705.87 725.36 o
4 6 1 72222.98 70262.60 1592.88 o
6 6 1 18.29 212.48 69.39 o
8 6 1 54004.69 52541.76 1056.02 o
10 6 1 11732.02 10912.30 493.93 o
12 6 1 18440.31 18407.16 555.46 o
14 6 1 1929.35 2096.40 251.61 o
-13 7 1 475.60 474.79 146.48 o
-11 7 1 138787.09 134840.19 3457.54 o
-9 7 1 16987.24 16254.28 496.46 o
-7 7 1 30983.96 30047.76 641.40 o
-5 7 1 48455.87 48742.03 962.67 o
-3 7 1 217585.94 195599.00 3698.49 o
-1 7 1 2545.30 3123.25 164.40 o
1 7 1 34249.59 37285.76 1305.06 o
3 7 1 167930.14 170989.95 3368.83 o
5 7 1 215942.41 207436.92 4100.54 o
7 7 1 3900.50 4269.74 201.84 o
9 7 1 133.81 256.15 109.19 o
11 7 1 84465.45 79191.91 1824.38 o
13 7 1 24942.05 24618.04 805.93 o
-12 8 1 174.08 131.71 128.59 o
-10 8 1 8621.63 8169.65 316.04 o
-8 8 1 100978.29 96154.01 1973.86 o
-6 8 1 131745.62 127477.30 2385.50 o
-4 8 1 21870.64 21470.30 468.12 o
-2 8 1 473.47 950.01 220.40 o
0 8 1 309401.84 294000.03 8387.99 o
2 8 1 111543.66 113739.07 3295.74 o
4 8 1 31303.82 30908.07 928.52 o
6 8 1 8617.78 8777.78 257.16 o
8 8 1 137005.03 132656.08 2509.04 o
10 8 1 4282.56 4630.95 263.10 o
12 8 1 7346.02 7257.69 368.46 o
-13 9 1 1554.09 1667.18 208.16 o
-11 9 1 10663.25 10471.89 609.99 o
-9 9 1 606.46 677.44 131.13 o
-7 9 1 15536.42 15069.87 370.31 o
-5 9 1 222.87 421.31 76.04 o
-3 9 1 36386.13 35528.74 838.24 o
-1 9 1 12305.06 12970.97 428.42 o
1 9 1 25565.51 25102.36 620.29 o
3 9 1 16426.67 17581.97 657.74 o
5 9 1 9801.04 9843.78 345.35 o
7 9 1 19468.91 18986.02 569.92 o
9 9 1 6669.73 7095.71 328.56 o
11 9 1 6148.85 6600.84 440.08 o
13 9 1 1774.38 1737.63 270.77 o
-12 10 1 5958.48 6336.77 339.27 o
-10 10 1 5886.99 5643.12 314.40 o
-8 10 1 21424.08 21026.31 592.07 o
-6 10 1 38301.52 37434.24 867.28 o
-4 10 1 17399.64 16424.27 441.33 o
-2 10 1 14979.52 15511.42 683.38 o
0 10 1 45367.52 45287.63 1175.61 o
2 10 1 30500.54 30672.80 842.42 o
4 10 1 4774.66 5790.01 231.63 o
6 10 1 7159.75 6844.34 259.86 o
8 10 1 25854.42 25572.11 699.50 o
10 10 1 12759.10 13009.50 483.02 o
12 10 1 2361.20 2287.22 384.11 o
-11 11 1 46309.64 46016.28 1335.70 o
-9 11 1 13820.91 13990.23 496.83 o
-7 11 1 12436.25 11943.76 415.21 o
-5 11 1 17173.01 17164.43 538.55 o
-3 11 1 146658.56 145810.17 3446.00 o
-1 11 1 6210.62 6099.44 272.45 o
1 11 1 382.65 577.19 113.17 o
3 11 1 56206.46 55727.11 1426.30 o
5 11 1 89809.43 88409.69 1942.64 o
7 11 1 2126.35 2819.08 229.40 o
9 11 1 406.47 353.12 140.40 o
11 11 1 38486.11 39483.83 1571.37 o
-10 12 1 32164.35 31189.88 1711.05 o
-8 12 1 21613.22 20465.55 719.03 o
-6 12 1 32804.27 31172.42 876.99 o
-4 12 1 59482.12 61100.97 1799.56 o
-2 12 1 28336.93 28246.07 1067.44 o
0 12 1 43923.90 44461.80 1172.45 o
2 12 1 11326.85 11334.73 412.92 o
4 12 1 74414.77 76312.77 1902.60 o
6 12 1 1436.59 1881.77 187.67 o
8 12 1 71822.04 69178.52 1723.66 o
10 12 1 428.84 567.09 164.01 o
-11 13 1 4106.69 4035.17 384.11 o
-9 13 1 3906.53 4168.02 345.02 o
-7 13 1 87027.24 85071.12 2088.79 o
-5 13 1 8857.20 8356.66 360.13 o
-3 13 1 18698.31 18513.95 587.17 o
-1 13 1 32424.02 32382.21 972.75 o
1 13 1 194386.02 193450.53 6390.09 o
3 13 1 1038.25 1004.27 163.81 o
5 13 1 7663.73 8788.93 369.91 o
7 13 1 67615.46 66991.92 1695.41 o
9 13 1 49711.02 51034.71 2409.44 o
11 13 1 2930.54 2357.06 436.49 o
-10 14 1 13802.44 14380.19 641.63 o
-8 14 1 523.88 619.06 158.76 o
-6 14 1 1819.39 2286.24 214.51 o
-4 14 1 33162.82 33626.59 944.16 o
-2 14 1 30999.06 29533.31 842.90 o
0 14 1 52.19 502.16 199.09 o
2 14 1 5507.95 5642.13 348.54 o
4 14 1 43069.57 43095.78 1167.60 o
6 14 1 9063.69 9259.43 389.60 o
8 14 1 213.01 520.45 155.74 o
10 14 1 7946.27 7158.48 593.63 o
-9 15 1 51.95 50.44 166.33 o
-7 15 1 4934.09 5260.18 332.65 o
-5 15 1 2765.30 2718.65 236.11 o
-3 15 1 4376.18 4943.54 295.06 o
-1 15 1 3773.37 4152.33 276.49 o
1 15 1 3577.35 3616.69 255.73 o
3 15 1 153.14 569.46 201.61 o
5 15 1 601.19 800.47 168.19 o
7 15 1 1410.70 1551.65 195.55 o
9 15 1 1640.33 1274.56 366.65 o
-8 16 1 18.62 0.00 167.61 o
-6 16 1 111.71 256.56 153.47 o
-4 16 1 54576.36 53584.48 1509.53 o
-2 16 1 27894.43 29033.35 1030.72 o
0 16 1 5358.44 5283.37 293.55 o
2 16 1 3875.09 4458.81 293.28 o
4 16 1 57426.81 57523.55 1505.03 o
6 16 1 8277.57 8784.84 399.18 o
8 16 1 3180.35 3010.86 254.31 o
-7 17 1 59168.77 60223.69 1562.53 o
-5 17 1 5119.82 5093.93 428.42 o
-3 17 1 10583.02 11098.01 454.23 o
-1 17 1 20918.15 22232.59 700.97 o
1 17 1 79883.11 81227.49 3971.66 o
3 17 1 281.42 547.53 167.16 o
5 17 1 5583.18 6448.49 374.23 o
7 17 1 39901.20 40929.27 1132.52 o
-4 18 1 16562.26 18048.04 907.23 o
-2 18 1 4063.33 4425.67 393.13 o
0 18 1 26641.39 29857.01 1355.81 o
2 18 1 2817.25 2964.03 257.72 o
4 18 1 29143.83 31120.48 1101.28 o
-3 19 1 17303.52 18843.07 721.91 o
-1 19 1 3393.50 3964.26 302.34 o
1 19 1 637.22 862.33 190.47 o
3 19 1 13781.99 15020.28 558.52 o
-14 0 2 70416.34 73516.45 2475.14 o
-12 0 2 7222.80 7511.35 486.47 o
-10 0 2 7556.25 7511.28 454.80 o
-8 0 2 97693.10 104216.19 3308.42 o
-6 0 2 243856.62 242508.06 7395.15 o
-4 0 2 0.20 112.24 76.31 o
-2 0 2 6175.39 7781.83 322.82 o
2 0 2 504663.53 487736.81 20480.23 o
4 0 2 28344.46 31785.00 876.72 o
6 0 2 796.43 1213.93 124.06 o
8 0 2 188066.89 181942.44 4759.11 o
10 0 2 60993.84 59357.79 1968.91 o
12 0 2 13069.49 13104.83 628.19 o
14 0 2 7540.76 7472.75 820.61 o
-13 1 2 3925.85 4539.08 360.50 o
-11 1 2 60730.05 63331.36 1605.30 o
-9 1 2 33428.30 34583.57 885.20 o
-7 1 2 30424.83 31134.88 788.71 o
-5 1 2 14388.85 15593.22 435.45 o
-3 1 2 276322.69 263114.00 10324.39 o
3 1 2 17403.03 18996.99 418.51 o
5 1 2 191380.27 198863.25 3639.05 o
7 1 2 3011.11 3812.40 173.08 o
9 1 2 18446.05 18166.70 512.73 o
11 1 2 26257.84 26588.21 717.52 o
13 1 2 31299.97 31799.52 865.35 o
-14 2 2 48.57 47.71 150.32 o
-12 2 2 5337.15 5220.27 298.14 o
-10 2 2 32435.52 32511.31 854.54 o
-8 2 2 10495.28 10291.30 359.14 o
-6 2 2 333.17 438.33 100.29 o
-4 2 2 5209.97 5831.10 516.49 o
-2 2 2 115823.12 118837.86 2559.95 o
2 2 2 334.55 708.47 173.89 o
4 2 2 48458.53 52520.62 992.12 o
6 2 2 19154.52 20465.03 438.36 o
8 2 2 805.26 1275.57 106.35 o
10 2 2 6469.58 6465.23 282.30 o
12 2 2 14822.70 14957.30 483.87 o
14 2 2 4481.26 4456.02 351.33 o
-13 3 2 1122.56 1099.59 177.85 o
-11 3 2 41889.47 43378.04 1088.45 o
-9 3 2 44077.83 43238.26 1066.57 o
-7 3 2 1977.03 2164.50 150.41 o
-5 3 2 17001.57 17380.66 439.79 o
-3 3 2 282192.66 283911.09 5154.70 o
-1 3 2 118608.70 116427.17 6983.17 o
1 3 2 2402.94 3090.15 148.78 o
3 3 2 173854.84 182341.52 3433.18 o
5 3 2 178574.62 181750.58 3340.50 o
7 3 2 6298.76 6639.96 266.26 o
9 3 2 2086.65 2464.02 184.70 o
11 3 2 33727.21 34540.41 885.41 o
13 3 2 20492.01 20298.08 706.58 o
-14 4 2 40238.43 41185.80 1060.43 o
-12 4 2 543.51 689.71 152.65 o
-10 4 2 20549.75 19928.66 579.52 o
-8 4 2 45653.93 44963.30 1256.02 o
-6 4 2 139958.67 129471.20 3113.99 o
-4 4 2 560.06 1117.25 225.18 o
-2 4 2 58709.74 57903.91 2112.12 o
0 4 2 138195.95 140861.95 8187.78 o
2 4 2 105675.30 109680.57 2227.17 o
4 4 2 45483.65 47705.45 920.50 o
6 4 2 950.70 1336.97 100.23 o
8 4 2 113574.28 110449.16 2090.02 o
10 4 2 21608.89 21626.88 600.84 o
12 4 2 12267.80 12825.22 438.82 o
14 4 2 435.99 479.35 179.20 o
-13 5 2 36247.53 37038.06 959.81 o
-11 5 2 10451.47 9832.38 373.03 o
-9 5 2 11718.62 11415.32 387.84 o
-7 5 2 219983.09 205839.31 3793.46 o
-5 5 2 76106.13 74685.94 1736.03 o
-3 5 2 254000.72 252203.75 4612.04 o
-1 5 2 3954.09 4418.61 378.39 o
1 5 2 786535.38 741808.81 21002.44 o
3 5 2 5478.18 6029.11 169.24 o
5 5 2 176402.62 179418.86 3309.08 o
7 5 2 52402.34 51432.63 1021.80 o
9 5 2 129399.46 127226.70 2595.87 o
11 5 2 5217.16 5642.70 280.45 o
13 5 2 5912.66 6129.94 369.82 o
-14 6 2 3872.66 3694.02 260.46 o
-12 6 2 17759.63 16746.05 521.14 o
-10 6 2 141356.11 132129.14 2933.17 o
-8 6 2 3368.68 4737.71 577.59 o
-6 6 2 13581.54 13632.57 334.77 o
-4 6 2 144072.62 138524.09 3270.34 o
-2 6 2 334912.38 328430.69 6485.15 o
0 6 2 3104.25 3109.69 162.56 o
2 6 2 2782.43 3209.02 315.66 o
4 6 2 256177.38 243558.67 4452.49 o
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