#------------------------------------------------------------------------------ #$Date: 2019-11-11 16:42:26 +0200 (Mon, 11 Nov 2019) $ #$Revision: 226597 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/51/4035111.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4035111 loop_ _publ_author_name 'Pilevar, Afsaneh' 'Hosseini, Abolfazl' '\ 2\s(I)' _cod_data_source_file jo8b01392_si_003.cif _cod_data_source_block schr14006 _cod_database_code 4035111 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.678 _shelx_estimated_absorpt_t_max 0.959 _shelx_res_file ; TITL schr14006.res in Pna2(1) schr14006.res created by SHELXL-2016/6 at 15:44:14 on 23-May-2018 CELL 1.54178 16.0527 8.4274 5.9190 90.000 90.000 90.000 ZERR 4.000 0.0009 0.0004 0.0003 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, 1/2+Z SYMM 1/2+X, 1/2-Y, Z SYMM 1/2-X, 1/2+Y, 1/2+Z SFAC C H O UNIT 36 40 16 TEMP -173 SIZE 0.042 0.246 0.415 OMIT 7 1 0 ! outlier, Fo > Fc OMIT 6 1 0 ! outlier, Fo > Fc OMIT 8 0 0 ! outlier, Fo > Fc ACTA L.S. 10 BOND $H LIST 4 FMAP 2 PLAN 20 SIMU RIGU TWIN WGHT 0.055500 0.427100 BASF 0.11638 FVAR 0.45677 O1 3 0.478154 0.644023 0.828816 11.00000 0.02258 0.02212 = 0.02177 0.00636 -0.00288 0.00252 O2 3 0.565274 0.703359 0.550879 11.00000 0.01333 0.01907 = 0.02676 0.00529 -0.00014 0.00392 O3 3 0.561699 0.794764 0.340137 11.00000 0.01299 0.01630 = 0.02464 0.00376 0.00590 0.00154 O4 3 0.467427 0.944906 0.169541 11.00000 0.02123 0.01545 = 0.01840 0.00442 0.00249 -0.00375 C1 1 0.486797 0.701491 0.646204 11.00000 0.01365 0.00877 = 0.01921 -0.00076 -0.00111 0.00052 C2 1 0.425507 0.772930 0.484424 11.00000 0.01309 0.00939 = 0.00932 -0.00127 0.00247 -0.00048 C3 1 0.481441 0.852191 0.315280 11.00000 0.01322 0.00969 = 0.01399 -0.00387 0.00219 -0.00333 C4 1 0.358207 0.881988 0.589904 11.00000 0.01075 0.01145 = 0.01301 -0.00349 0.00015 0.00112 AFIX 23 H4A 2 0.362841 0.884213 0.756659 11.00000 -1.20000 H4AB 2 0.362767 0.991635 0.531163 11.00000 -1.20000 AFIX 0 C5 1 0.372002 0.643830 0.355622 11.00000 0.01443 0.00925 = 0.01488 -0.00106 0.00270 -0.00020 AFIX 13 H5 2 0.402155 0.587120 0.231782 11.00000 -1.20000 AFIX 0 C6 1 0.298403 0.745760 0.277248 11.00000 0.01617 0.01107 = 0.01155 -0.00167 -0.00383 -0.00213 AFIX 23 H6A 2 0.315494 0.833024 0.175316 11.00000 -1.20000 H6AB 2 0.253445 0.682393 0.206761 11.00000 -1.20000 AFIX 0 C7 1 0.275901 0.803837 0.514631 11.00000 0.01037 0.01392 = 0.01333 -0.00291 0.00016 0.00032 AFIX 13 H7 2 0.226384 0.875721 0.520392 11.00000 -1.20000 AFIX 0 C8 1 0.264674 0.646332 0.642795 11.00000 0.01591 0.01493 = 0.01350 -0.00212 0.00248 -0.00435 AFIX 23 H8A 2 0.207378 0.604760 0.624741 11.00000 -1.20000 H8AB 2 0.276778 0.659460 0.805732 11.00000 -1.20000 AFIX 0 C9 1 0.329405 0.535166 0.528338 11.00000 0.01811 0.01104 = 0.01687 0.00321 -0.00027 -0.00207 AFIX 23 H9A 2 0.369978 0.494020 0.639852 11.00000 -1.20000 H9AB 2 0.301654 0.444619 0.452903 11.00000 -1.20000 AFIX 0 HKLF 4 REM schr14006.res in Pna2(1) REM R1 = 0.0411 for 1280 Fo > 4sig(Fo) and 0.0413 for all 1296 data REM 119 parameters refined using 208 restraints END WGHT 0.0555 0.4271 REM Highest difference peak 0.266, deepest hole -0.266, 1-sigma level 0.062 Q1 1 0.2709 0.7464 0.6064 11.00000 0.05 0.27 Q2 1 0.2750 0.7996 0.3863 11.00000 0.05 0.26 Q3 1 0.3128 0.9032 0.2979 11.00000 0.05 0.21 Q4 1 0.4499 0.7930 0.3558 11.00000 0.05 0.20 Q5 1 0.3399 0.4578 0.7571 11.00000 0.05 0.20 Q6 1 0.5666 0.6168 0.4502 11.00000 0.05 0.18 Q7 1 0.3975 0.7208 0.4139 11.00000 0.05 0.18 Q8 1 0.3171 0.6791 0.8148 11.00000 0.05 0.18 Q9 1 0.5900 0.7732 0.2421 11.00000 0.05 0.18 Q10 1 0.3576 0.5987 0.4583 11.00000 0.05 0.17 Q11 1 0.4999 0.8544 0.7346 11.00000 0.05 0.17 Q12 1 0.5600 0.8381 0.5321 11.00000 0.05 0.17 Q13 1 0.4900 0.9073 -0.0610 11.00000 0.05 0.17 Q14 1 0.3592 0.9764 0.7944 11.00000 0.05 0.17 Q15 1 0.5715 0.7576 0.4596 11.00000 0.05 0.17 Q16 1 0.3180 0.8347 0.5490 11.00000 0.05 0.17 Q17 1 0.3134 0.4623 0.2890 11.00000 0.05 0.17 Q18 1 0.3687 0.9647 0.2453 11.00000 0.05 0.17 Q19 1 0.4633 1.0280 -0.0334 11.00000 0.05 0.16 Q20 1 0.4668 1.0974 0.1196 11.00000 0.05 0.16 ; _shelx_res_checksum 96223 _shelx_hkl_file ; 0 0 1 0.03 0.02 0 0 -1 -0.02 0.05 0 0 2 60.09 4.49 0 0 -2 57.14 4.49 0 0 -4 395.51 27.99 0 0 -4 332.61 27.91 0 0 -5 0.17 0.16 0 0 -6 186.32 14.28 0 -1 0 0.02 0.02 0 1 -2 0.31 0.08 0 1 -2 0.36 0.08 0 -1 2 0.28 0.06 0 1 -3 270.46 19.68 0 -1 -3 252.30 19.66 0 1 -3 271.11 19.65 0 -1 -3 230.15 19.61 0 1 -3 262.53 19.64 0 1 3 250.74 19.60 0 -1 -4 0.18 0.14 0 1 -4 0.12 0.12 0 -1 -5 30.12 2.49 0 1 -5 32.53 2.52 0 -1 -6 0.22 0.19 0 1 -6 -0.13 0.22 0 -1 -7 19.02 1.62 0 1 7 22.15 1.59 0 -2 -1 0.12 0.04 0 2 1 0.15 0.05 0 2 -2 156.84 10.77 0 2 2 137.97 10.79 0 2 -2 157.85 10.76 0 -2 -2 136.90 10.78 0 -2 -2 120.45 10.75 0 2 2 132.57 10.76 0 -2 -3 -0.12 0.11 0 2 -3 -0.01 0.12 0 2 -3 -0.12 0.13 0 -2 -4 116.93 9.66 0 -2 -4 129.98 9.62 0 2 -4 129.13 9.61 0 2 5 0.01 0.14 0 -2 -5 -0.26 0.25 0 2 6 22.92 1.76 0 2 -6 21.45 1.77 0 -2 -6 22.58 1.76 0 3 0 0.00 0.06 0 3 -1 258.88 19.39 0 3 1 277.74 19.44 0 -3 -1 221.28 19.41 0 3 -1 256.41 19.44 0 -3 -2 -0.06 0.09 0 -3 -2 -0.09 0.19 0 3 2 -0.09 0.07 0 3 3 46.91 3.48 0 3 -3 49.36 3.49 0 3 -3 50.40 3.53 0 -3 -3 40.35 3.49 0 3 3 38.49 3.51 0 -3 -3 46.72 3.50 0 3 4 0.78 0.14 0 3 5 85.93 7.20 0 -3 -5 81.57 7.21 0 3 5 107.62 7.21 0 3 5 100.16 7.18 0 3 6 0.01 0.07 0 -3 -6 0.20 0.17 0 3 6 -0.12 0.18 0 4 0 12.20 1.07 0 4 0 15.33 1.08 0 4 1 0.55 0.14 0 4 -1 0.20 0.21 0 4 -2 109.91 8.17 0 4 2 107.95 8.17 0 4 -2 102.64 8.17 0 4 2 106.15 8.15 0 -4 -3 0.30 0.13 0 4 -3 0.19 0.13 0 -4 -3 0.23 0.14 0 4 4 154.27 12.49 0 -4 -4 163.15 12.52 0 4 4 179.49 12.51 0 4 4 158.33 12.48 0 4 -4 161.07 12.50 0 4 5 0.28 0.16 0 -4 -5 0.34 0.23 0 -4 -6 2.49 0.31 0 4 6 1.91 0.25 0 4 6 2.10 0.19 0 5 0 0.15 0.12 0 5 0 -0.04 0.10 0 -5 -1 148.54 11.82 0 5 -1 168.73 11.89 0 5 -1 148.75 11.84 0 5 1 150.95 11.88 0 -5 -1 156.26 11.84 0 -5 -2 0.79 0.18 0 5 2 0.52 0.10 0 5 2 0.74 0.19 0 5 2 0.85 0.18 0 5 3 110.86 7.86 0 5 3 96.91 7.87 0 5 -3 108.47 7.88 0 5 3 109.39 7.85 0 -5 -3 90.86 7.87 0 5 -3 99.19 7.88 0 5 4 -0.07 0.15 0 5 -4 0.39 0.20 0 5 -4 -0.05 0.17 0 5 4 0.25 0.15 0 5 4 -0.08 0.07 0 5 5 25.52 1.95 0 -5 -5 24.58 1.98 0 5 6 0.87 0.09 0 5 6 0.61 0.16 0 6 0 58.44 4.50 0 6 -1 0.34 0.15 0 6 -2 19.14 1.58 0 -6 -2 20.51 1.59 0 6 -2 19.33 1.67 0 6 2 20.14 1.58 0 -6 -2 21.47 1.55 0 6 -3 0.01 0.17 0 6 3 0.20 0.15 0 6 4 53.50 3.69 0 6 -4 44.97 3.68 0 6 4 44.68 3.66 0 -6 -4 47.89 3.75 0 6 5 0.00 0.06 0 6 5 0.09 0.13 0 -6 -5 -0.31 0.27 0 7 0 -0.15 0.15 0 -7 0 0.15 0.09 0 -7 0 0.14 0.18 0 -7 -1 8.73 0.73 0 7 1 9.42 0.77 0 7 -1 9.16 0.77 0 -7 -1 8.49 0.78 0 7 -1 10.12 0.79 0 7 -3 19.43 1.51 0 7 3 18.92 1.53 0 7 4 0.03 0.18 0 8 0 0.51 0.16 0 -8 0 0.24 0.09 0 -8 0 0.26 0.22 0 8 -1 -0.04 0.15 0 8 1 0.07 0.17 0 8 2 37.45 2.91 0 8 3 0.30 0.15 0 8 -3 0.55 0.25 0 -9 1 4.75 0.45 0 -9 -1 3.59 0.44 0 9 2 1.67 0.27 0 -10 0 18.47 1.51 0 -10 0 20.95 1.54 -1 0 0 0.96 0.08 -1 0 -1 0.11 0.04 1 0 -1 0.20 0.06 -1 0 2 0.05 0.04 1 0 2 0.03 0.04 1 0 -2 -0.05 0.06 -1 0 -3 0.11 0.12 1 0 -3 0.21 0.14 -1 0 3 0.09 0.11 1 0 -4 0.38 0.24 -1 0 -4 0.10 0.22 1 0 -5 0.34 0.27 1 0 -6 2.19 0.34 -1 0 -6 2.04 0.34 -1 1 -1 40.15 2.74 -1 1 -1 39.10 2.74 -1 1 -1 38.29 2.74 1 -1 -1 33.79 2.74 1 1 1 33.62 2.74 1 1 -1 33.82 2.74 -1 1 1 32.17 2.74 -1 -1 -1 35.36 2.74 1 1 2 101.60 7.98 -1 1 -2 118.12 8.02 -1 -1 2 102.68 7.97 1 -1 -2 105.33 8.02 -1 1 2 96.75 7.98 1 1 -2 107.39 8.01 1 1 -2 108.33 7.98 -1 -1 -2 91.37 7.97 -1 -1 -2 106.96 8.02 1 -1 -3 31.87 2.59 -1 -1 3 32.40 2.56 -1 1 -3 36.29 2.58 1 -1 -3 31.43 2.58 -1 1 -3 35.69 2.59 -1 1 -3 36.21 2.59 1 1 -3 32.26 2.58 1 1 -3 33.74 2.58 -1 -1 -3 33.59 2.58 1 -1 3 38.38 2.56 -1 1 3 31.00 2.57 -1 -1 -3 29.94 2.62 1 1 -3 31.88 2.57 1 -1 -4 31.88 2.56 -1 1 -4 32.28 2.55 1 1 -4 35.89 2.56 -1 -1 -4 31.78 2.56 1 -1 -5 2.97 0.43 1 -1 -5 4.16 0.54 -1 -1 -5 4.31 0.41 1 1 -5 3.89 0.52 -1 1 5 3.47 0.35 1 1 -5 3.16 0.44 1 -1 -6 4.66 0.45 1 1 -6 4.54 0.46 -1 1 6 3.52 0.44 -1 -1 -6 4.37 0.45 1 1 7 16.79 1.21 1 -1 -7 16.63 1.32 -1 -1 -7 15.08 1.28 -1 1 7 14.07 1.20 1 2 0 16.42 1.11 -1 2 0 13.31 1.12 -1 -2 0 13.36 1.10 -1 2 -1 591.59 41.93 1 -2 -1 553.28 41.95 1 2 1 499.90 41.90 1 2 1 558.73 41.91 -1 -2 -1 557.15 41.92 1 2 -1 560.96 41.92 -1 -2 -1 530.59 41.92 1 2 -1 571.74 41.92 -1 2 1 508.45 41.91 1 2 2 139.29 11.50 1 -2 -2 143.96 11.52 -1 2 2 160.63 11.53 -1 -2 -2 152.29 11.51 -1 -2 -2 152.73 11.50 -1 2 2 142.48 11.51 1 2 -2 160.46 11.52 1 -2 -3 34.96 2.70 -1 2 -3 35.46 2.68 1 2 -3 39.99 2.70 -1 -2 -3 33.30 2.69 1 2 -3 35.25 2.69 -1 2 3 33.39 2.68 -1 2 3 31.65 2.68 1 -2 -4 37.02 3.04 -1 2 -4 36.15 3.06 1 -2 -4 34.44 3.02 -1 -2 -4 42.86 3.06 1 2 -4 38.99 3.04 1 2 -4 44.19 3.02 1 -2 -5 50.38 3.81 1 -2 -5 50.52 3.80 1 2 5 46.37 3.75 -1 2 5 47.28 3.74 1 -2 -6 13.71 1.08 1 2 6 11.67 1.06 1 2 6 14.87 1.03 -1 2 6 13.68 1.02 1 2 -6 11.32 1.08 -1 -2 -6 13.82 1.09 1 3 0 96.64 6.64 1 3 0 75.05 6.62 1 -3 0 89.86 6.62 -1 -3 0 84.23 6.62 -1 3 -1 111.46 9.20 -1 3 -1 128.37 9.23 -1 -3 1 114.05 9.20 1 -3 -1 108.51 9.20 1 3 1 129.00 9.23 -1 3 1 127.40 9.22 -1 -3 -1 122.53 9.19 1 -3 -2 46.45 4.22 1 3 2 52.82 4.21 -1 -3 -2 59.03 4.22 -1 3 2 52.09 4.21 -1 3 2 60.56 4.21 -1 -3 -2 53.73 4.21 -1 -3 -2 59.78 4.24 -1 3 -3 167.64 12.76 1 -3 -3 175.22 12.79 1 -3 -3 141.21 12.78 1 3 3 187.24 12.80 -1 3 3 176.91 12.79 -1 -3 -3 186.34 12.78 -1 -3 -3 143.29 12.76 1 3 -3 169.38 12.77 1 3 -3 170.98 12.77 -1 3 3 149.38 12.76 1 3 4 29.89 2.06 1 -3 -4 26.66 2.10 1 3 4 24.93 2.07 -1 3 4 27.13 2.10 -1 -3 -4 25.55 2.14 -1 3 4 27.25 2.06 -1 -3 -4 25.56 2.09 1 -3 -5 32.04 2.25 1 3 5 28.62 2.21 1 3 5 28.96 2.21 1 3 5 28.67 2.19 -1 3 5 28.16 2.20 -1 -3 -5 24.10 2.26 1 -3 -6 6.59 0.55 1 3 6 5.93 0.61 -1 3 6 5.12 0.54 -1 3 6 5.78 0.48 -1 -3 -6 6.60 0.56 1 4 0 1.76 0.17 -1 -4 0 1.46 0.18 -1 4 0 1.26 0.17 1 -4 -1 96.37 8.64 1 4 1 132.04 8.68 -1 4 -1 126.92 8.68 1 4 1 104.37 8.63 -1 4 -1 107.14 8.63 -1 4 1 102.49 8.64 1 4 -1 122.90 8.66 -1 4 1 119.58 8.67 -1 -4 -1 101.05 8.66 -1 -4 -1 106.54 8.65 1 4 -1 122.36 8.69 1 -4 -2 158.62 14.08 1 4 2 178.69 14.06 1 -4 -2 181.59 14.06 -1 4 -2 193.18 14.09 1 4 2 181.43 14.11 -1 4 2 175.83 14.11 -1 4 2 201.78 14.07 -1 4 2 202.68 14.09 1 4 -2 209.25 14.10 -1 -4 -2 184.69 14.06 1 4 -2 156.07 14.08 1 4 3 96.61 7.61 1 4 3 102.54 7.59 1 4 3 101.28 7.60 -1 -4 -3 111.12 7.61 -1 -4 -3 84.42 7.64 1 4 4 80.99 5.99 1 4 4 80.12 6.00 1 -4 -4 80.14 6.02 1 4 -4 87.03 6.03 -1 4 4 70.37 6.00 1 4 -4 86.23 6.03 -1 4 4 72.70 6.00 -1 -4 -4 66.65 6.02 -1 4 4 79.57 5.98 1 -4 -5 44.39 3.88 1 4 5 51.64 3.86 -1 4 5 54.53 3.88 -1 4 5 49.51 3.85 -1 4 5 54.30 3.84 -1 -4 -5 45.88 3.87 1 4 6 9.78 0.84 1 4 6 10.06 0.89 1 -4 -6 11.68 0.91 -1 4 6 10.47 0.84 -1 4 6 12.11 0.88 -1 -4 -6 10.51 0.90 1 5 0 13.70 1.04 -1 5 0 13.47 1.04 1 5 0 12.51 1.07 1 5 1 14.63 1.09 -1 5 -1 13.00 1.08 -1 5 -1 13.35 1.07 1 5 1 13.34 1.08 1 -5 -1 14.50 1.11 1 -5 -1 13.30 1.05 -1 5 1 13.16 1.07 1 5 -1 14.07 1.07 1 5 -1 13.04 1.08 1 5 2 277.96 19.62 1 5 2 263.64 19.61 1 -5 -2 247.67 19.65 1 5 2 245.00 19.70 1 -5 -2 263.78 19.62 -1 5 2 239.49 19.70 1 5 -2 250.53 19.64 -1 5 2 263.13 19.62 -1 5 2 257.89 19.66 1 -5 -3 29.32 2.23 1 5 3 28.77 2.19 -1 5 -3 26.01 2.22 1 5 3 24.67 2.23 -1 5 -3 30.83 2.22 1 5 3 31.55 2.22 -1 5 3 30.66 2.21 -1 5 3 26.35 2.19 -1 5 -4 3.90 0.45 1 5 4 3.98 0.40 -1 5 4 4.31 0.39 1 5 -4 4.40 0.49 -1 5 4 3.93 0.33 -1 5 4 4.02 0.43 1 5 -4 3.15 0.40 1 5 5 7.74 0.63 1 -5 -5 6.82 0.62 -1 -5 -5 7.38 0.65 -1 5 5 6.95 0.65 -1 5 5 7.61 0.59 1 5 6 12.46 0.99 1 5 6 13.51 0.97 -1 5 6 13.13 0.97 -1 5 6 12.81 0.99 -1 -5 -6 11.12 1.05 1 -6 0 18.32 1.42 -1 6 -1 157.27 11.81 -1 -6 -1 167.84 11.83 1 6 -1 138.75 11.82 -1 -6 -1 152.33 11.78 -1 6 1 165.16 11.82 1 6 -1 143.14 11.80 -1 6 -2 3.77 0.34 1 6 2 3.58 0.33 1 -6 -2 2.87 0.28 1 -6 -2 2.67 0.47 1 6 -2 3.03 0.38 -1 6 2 2.84 0.39 -1 -6 -2 2.96 0.42 -1 -6 -2 3.36 0.29 -1 6 2 3.17 0.26 1 6 3 96.26 7.48 -1 6 -3 99.08 7.52 -1 6 -3 101.50 7.50 1 6 -3 93.26 7.48 -1 6 3 106.41 7.47 1 6 -3 98.34 7.49 -1 6 3 88.17 7.48 1 6 4 8.98 0.84 -1 6 -4 9.71 0.81 1 -6 -4 8.77 0.77 -1 -6 -4 8.35 0.76 -1 6 4 8.66 0.75 -1 6 4 9.97 0.71 1 6 5 1.90 0.29 1 -6 -5 1.57 0.38 1 6 5 1.69 0.17 -1 6 5 1.93 0.16 -1 6 5 1.91 0.34 1 7 0 26.35 2.24 1 -7 0 29.79 2.24 -1 -7 0 28.34 2.21 -1 7 0 28.94 2.23 1 -7 0 29.83 2.21 -1 7 -1 26.83 2.00 1 -7 -1 24.49 1.98 1 7 1 26.22 2.01 1 7 -1 23.34 2.03 -1 -7 -1 26.55 1.97 -1 7 1 25.69 1.99 -1 -7 -1 26.09 2.03 1 7 -1 24.68 1.99 1 -7 -2 83.51 6.03 1 7 2 76.07 6.06 1 -7 -2 86.44 6.07 -1 7 -2 76.55 6.06 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51.43 4.37 12 -5 -2 60.42 4.37 12 -5 -2 55.06 4.40 -12 -5 -2 59.78 4.40 12 -5 2 56.89 4.39 -12 5 -3 7.33 0.62 12 -5 3 7.36 0.59 12 -5 -4 14.10 1.10 -12 -5 -4 13.09 1.12 12 -5 4 15.06 1.08 12 5 -4 12.38 1.11 12 -5 4 15.04 1.12 12 -6 0 5.01 0.40 12 6 0 4.83 0.57 12 6 -1 1.86 0.37 -12 -6 -1 2.19 0.39 12 -6 1 2.21 0.29 12 -6 -2 19.90 1.51 12 -6 2 18.76 1.49 12 6 -2 18.16 1.53 12 -6 2 20.45 1.51 12 -6 -3 0.91 0.20 12 -6 3 1.21 0.13 -12 -7 0 30.45 2.36 12 -7 0 29.35 2.31 12 -7 -1 8.48 0.70 12 7 -1 8.47 0.73 12 -7 1 9.19 0.67 -12 -7 -1 8.55 0.67 12 -7 1 7.62 0.69 12 -7 1 9.25 0.71 -12 -7 -1 9.90 0.78 -12 -7 -1 7.90 0.70 12 -7 -2 10.82 0.79 12 -7 2 8.98 0.75 12 7 -2 8.46 0.79 12 -7 2 9.39 0.78 -12 -7 -2 11.37 0.92 13 0 0 0.25 0.14 13 0 0 0.07 0.16 13 0 1 0.28 0.06 13 0 -1 0.33 0.18 13 0 1 0.36 0.11 -13 0 -1 0.42 0.26 13 0 2 0.47 0.19 13 0 -2 0.19 0.20 13 0 3 1.43 0.30 13 0 3 1.31 0.16 13 0 4 0.08 0.15 -13 0 5 1.08 0.13 13 -1 0 7.16 0.61 13 -1 0 7.15 0.62 13 1 0 6.67 0.60 13 -1 -1 110.21 8.86 13 -1 -1 111.89 8.84 13 1 1 116.71 8.85 -13 1 -1 127.84 8.88 13 -1 1 101.24 8.82 13 -1 1 128.84 8.86 13 -1 1 112.01 8.83 13 1 -1 104.17 8.86 -13 -1 -1 121.30 8.90 13 -1 1 115.26 8.85 13 1 -1 119.44 8.88 13 1 2 36.63 2.94 13 1 2 36.15 2.95 13 -1 -2 42.26 2.98 13 -1 -2 35.33 3.00 13 1 2 41.68 2.99 13 -1 2 44.01 2.98 13 1 -2 32.28 3.03 13 -1 2 39.51 2.96 13 -1 2 38.93 2.94 13 1 -2 36.63 3.03 13 -1 -3 45.75 3.94 13 1 3 55.55 3.91 13 1 3 44.40 3.88 13 -1 3 48.20 3.90 13 -1 3 55.36 3.91 -13 1 3 49.08 3.87 13 -1 3 51.29 3.87 -13 1 3 57.07 3.92 -13 -1 -3 48.33 3.92 13 1 4 12.20 1.07 13 -1 -4 13.89 1.11 13 1 4 13.90 1.11 -13 -1 4 15.99 1.07 13 1 4 11.91 1.11 13 -1 -4 14.88 1.20 -13 1 4 14.83 1.07 13 -1 4 13.17 1.12 13 1 -4 16.10 1.15 -13 -1 -4 12.40 1.18 13 1 -4 14.49 1.13 -13 1 4 14.20 1.09 13 -1 4 12.11 1.08 13 1 5 6.11 0.49 13 1 5 6.57 0.52 -13 1 5 5.87 0.52 13 -1 5 6.81 0.50 -13 1 5 5.99 0.49 13 -1 5 6.67 0.52 13 -2 0 20.67 1.61 13 2 0 17.71 1.61 13 2 0 19.22 1.60 13 -2 0 22.83 1.61 13 -2 0 20.86 1.56 13 -2 -1 7.80 0.68 13 2 1 5.94 0.58 13 -2 -1 7.26 0.59 13 -2 1 6.56 0.53 13 -2 1 6.75 0.58 13 -2 1 7.52 0.62 13 2 -1 6.27 0.68 13 2 -1 6.02 0.60 13 -2 -2 88.47 6.63 13 -2 -2 85.72 6.65 13 2 2 90.92 6.62 -13 -2 -2 88.18 6.65 13 2 -2 75.08 6.65 -13 2 2 80.72 6.59 13 2 -2 83.03 6.64 13 -2 2 95.57 6.63 -13 2 2 88.22 6.61 13 -2 2 85.64 6.64 13 -2 -3 1.92 0.43 13 2 3 1.70 0.34 13 -2 3 2.34 0.37 -13 -2 -3 1.50 0.31 13 -2 3 1.89 0.22 13 -2 -4 3.48 0.43 13 2 4 3.19 0.26 13 2 4 3.45 0.32 13 -2 -4 2.77 0.34 13 -2 4 3.57 0.45 13 -2 4 3.19 0.28 -13 2 4 3.17 0.34 13 -2 4 2.56 0.35 -13 -2 -4 3.36 0.40 -13 2 4 3.04 0.27 13 -3 0 15.31 1.14 13 -3 0 14.52 1.19 13 -3 0 14.32 1.20 13 -3 -1 135.45 10.49 13 -3 -1 129.09 10.51 13 -3 1 142.25 10.49 13 -3 1 139.42 10.47 13 -3 1 138.51 10.51 13 -3 -2 22.65 1.65 13 -3 -2 18.50 1.67 13 -3 2 20.63 1.65 13 3 -2 20.60 1.71 13 -3 2 21.77 1.61 13 -3 -3 51.93 4.25 -13 -3 -3 55.51 4.24 13 -3 3 56.18 4.24 13 3 -3 55.25 4.25 13 -3 -4 5.32 0.47 -13 -3 -4 4.63 0.51 -13 3 4 5.78 0.44 13 -3 4 5.21 0.42 -13 3 4 5.43 0.41 13 -3 4 4.97 0.46 13 -4 0 4.71 0.47 13 -4 0 4.75 0.39 13 -4 -1 33.52 3.15 13 -4 -1 45.50 3.15 13 -4 1 40.49 3.10 13 -4 1 42.95 3.15 13 -4 1 39.96 3.15 13 -4 -2 67.78 4.66 13 -4 -2 61.18 4.69 13 -4 2 60.63 4.62 -13 -4 -2 55.35 4.66 13 -4 2 56.34 4.68 13 -4 -3 33.78 2.55 13 4 -3 29.88 2.57 -13 -4 -3 32.76 2.61 13 -4 3 36.63 2.54 13 -4 3 31.87 2.57 13 -4 -4 15.94 1.15 -13 -4 -4 13.02 1.15 13 -4 4 14.44 1.10 13 -4 4 14.25 1.12 13 4 -4 13.74 1.15 13 -5 0 0.70 0.22 13 -5 -1 24.41 1.76 13 -5 -1 20.12 1.75 -13 -5 1 23.54 1.78 -13 -5 -1 22.53 1.76 13 5 -1 19.08 1.75 13 -5 1 23.08 1.74 13 -5 -2 13.45 1.12 13 -5 2 15.42 1.10 13 5 -2 11.84 1.15 13 -5 2 15.70 1.23 13 -5 -3 15.58 1.30 13 5 -3 15.25 1.31 13 -5 3 17.01 1.27 -13 -5 -3 17.07 1.34 13 -5 3 17.91 1.30 -13 -6 0 8.23 0.77 13 -6 0 9.40 0.74 13 6 0 9.70 0.77 -13 -6 1 4.40 0.44 13 -6 -1 4.58 0.39 13 -6 1 3.56 0.38 13 -6 1 4.68 0.40 -13 -6 -1 3.28 0.48 13 -6 1 4.05 0.33 13 -6 -2 33.87 2.43 -13 -6 2 30.54 2.45 13 6 -2 29.49 2.43 13 -6 2 32.15 2.42 13 -6 2 30.93 2.40 13 -7 0 0.06 0.11 13 -7 -1 23.52 1.81 13 -7 1 24.82 1.81 -13 -7 -1 22.74 1.87 13 7 -1 22.26 1.82 14 0 0 80.70 6.33 14 0 0 83.78 6.32 14 0 -1 100.29 7.29 14 0 1 88.20 7.24 14 0 2 43.15 3.31 14 0 2 42.43 3.33 14 0 2 44.14 3.35 14 0 -3 15.92 1.28 14 0 -3 14.53 1.31 14 0 3 17.34 1.28 14 0 4 36.23 2.79 14 0 4 36.76 2.81 14 0 -4 36.47 2.82 14 -1 0 160.72 12.25 14 1 0 136.46 12.26 14 1 0 161.01 12.24 14 -1 0 180.70 12.25 14 -1 -1 125.20 10.33 14 1 1 132.13 10.33 14 -1 1 157.62 10.34 14 1 -1 137.78 10.34 14 -1 1 134.13 10.29 14 1 -1 120.61 10.37 14 -1 -2 6.03 0.61 14 1 2 7.13 0.51 14 1 2 6.21 0.61 14 1 -2 5.78 0.66 -14 -1 -2 6.15 0.66 14 -1 2 7.83 0.60 14 1 -2 6.36 0.61 14 1 3 10.54 0.83 14 -1 -3 9.04 0.85 14 -1 -3 10.25 0.81 14 1 -3 9.14 0.87 14 -1 3 9.41 0.81 14 1 -3 10.19 0.87 -14 -1 -3 9.39 0.84 14 -1 -4 11.28 0.98 14 1 4 11.73 0.94 14 1 4 11.40 0.98 -14 1 4 11.90 0.94 -14 1 4 13.77 0.97 14 -1 4 12.85 0.94 14 1 -4 10.72 0.98 14 -1 4 13.93 0.99 14 2 0 179.64 13.81 14 -2 0 184.39 13.81 14 2 0 169.27 13.82 14 -2 0 187.30 13.81 14 2 1 34.85 2.98 14 -2 -1 40.66 3.00 14 -2 -1 38.02 3.01 14 -2 1 40.48 2.99 14 -2 1 36.73 2.95 14 -2 1 40.31 2.97 14 -2 -2 16.66 1.37 14 2 2 16.00 1.37 -14 -2 -2 16.23 1.37 14 2 -2 19.44 1.44 14 -2 2 15.43 1.30 14 -2 2 17.22 1.36 14 -2 2 17.40 1.35 14 2 3 1.64 0.30 14 -2 -3 1.97 0.31 -14 -2 -3 2.42 0.37 14 -2 3 1.92 0.34 14 -2 -4 11.42 0.97 14 2 -4 11.49 0.99 -14 2 4 12.15 0.94 -14 2 4 13.50 0.98 14 -2 4 12.76 0.94 14 -2 4 12.01 0.96 -14 -3 0 -0.10 0.23 14 -3 0 0.21 0.17 14 -3 -1 32.95 2.85 14 -3 -1 35.57 2.83 14 -3 1 37.90 2.79 14 -3 1 39.16 2.84 14 -3 -2 19.59 1.50 14 3 -2 15.70 1.48 14 -3 2 20.06 1.46 -14 -3 -2 16.18 1.49 14 -3 2 18.99 1.43 14 -3 2 20.24 1.49 14 -3 -3 22.86 1.91 14 -3 -3 25.81 1.88 14 3 -3 23.59 1.91 14 -3 -4 3.61 0.36 14 -3 4 4.05 0.32 14 -3 4 4.16 0.35 14 -4 0 8.77 0.77 14 -4 0 9.57 0.87 -14 -4 0 10.09 0.84 14 -4 -1 11.50 1.12 14 -4 -1 13.93 1.11 14 -4 1 14.81 1.11 -14 -4 -1 13.93 1.12 14 -4 -2 10.16 0.81 14 -4 2 8.35 0.78 14 -4 2 9.81 0.79 14 -4 2 10.51 0.73 14 4 -2 9.00 0.80 -14 -4 -2 8.43 0.81 14 -4 -3 6.92 0.57 14 -4 3 7.45 0.53 -14 -4 -3 5.96 0.62 14 -5 0 11.05 1.03 14 5 0 13.80 1.08 -14 -5 0 11.48 1.08 14 -5 0 13.45 0.99 -14 -5 1 2.67 0.36 14 -5 -1 3.02 0.30 14 -5 1 2.45 0.32 -14 -5 -1 1.82 0.43 14 -5 1 2.46 0.23 14 5 -1 1.96 0.41 -14 -5 2 32.16 2.27 14 -5 -2 27.69 2.24 14 -5 2 28.70 2.22 14 -5 2 29.07 2.23 14 5 -2 27.11 2.26 -14 -5 -2 28.94 2.27 14 -5 -3 3.60 0.34 14 -5 3 3.79 0.32 14 -5 3 3.71 0.28 -14 -5 -3 3.10 0.41 14 5 -3 3.35 0.37 14 -6 0 1.98 0.26 -14 -6 1 7.35 0.59 14 -6 -1 6.74 0.54 -14 -6 -1 7.40 0.65 14 -6 1 6.87 0.55 -14 -6 -1 5.64 0.53 -14 -6 -1 6.02 0.51 14 6 -1 6.20 0.58 14 -6 -2 1.12 0.19 14 -6 2 1.00 0.11 14 -6 2 1.18 0.16 -15 0 0 0.77 0.36 15 0 0 0.31 0.16 -15 0 -1 0.38 0.22 15 0 -1 0.28 0.16 15 0 -1 0.09 0.23 15 0 1 0.16 0.15 15 0 2 -0.08 0.20 15 0 -2 0.47 0.24 15 0 4 0.11 0.04 15 0 -4 0.07 0.15 15 0 4 0.09 0.08 15 -1 0 1.50 0.27 15 1 0 0.98 0.25 15 -1 -1 29.97 2.30 15 1 1 29.37 2.28 15 1 -1 29.16 2.29 15 -1 1 28.53 2.28 15 1 2 5.47 0.48 15 -1 -2 5.14 0.54 15 -1 -2 4.66 0.52 -15 -1 -2 5.02 0.56 15 1 -2 5.85 0.57 15 1 3 4.89 0.54 15 -1 -3 6.30 0.51 15 1 -3 5.57 0.53 15 -1 3 6.12 0.45 15 -1 3 5.12 0.50 15 -1 4 7.58 0.60 15 1 -4 7.95 0.67 15 -1 4 7.96 0.63 15 2 0 19.59 1.64 -15 -2 0 21.46 1.62 15 -2 0 19.80 1.61 15 -2 -1 32.39 2.48 15 2 1 32.69 2.50 15 -2 -1 31.62 2.48 15 -2 1 26.95 2.46 -15 -2 -1 34.59 2.49 15 2 -1 31.14 2.49 15 -2 -2 3.55 0.43 15 2 2 2.94 0.45 15 -2 -2 3.81 0.41 -15 -2 -2 3.78 0.44 15 -2 -3 5.39 0.46 -15 -2 -3 5.36 0.50 15 -2 3 4.69 0.40 15 2 -3 4.53 0.46 15 -2 3 5.07 0.44 15 -2 4 8.24 0.63 15 2 -4 8.50 0.69 15 -2 4 7.93 0.66 15 -3 0 0.19 0.23 -15 -3 0 0.27 0.22 15 -3 -1 60.60 4.59 15 -3 -1 60.48 4.61 15 -3 1 54.24 4.60 15 3 -1 59.18 4.60 -15 -3 -1 63.06 4.60 15 -3 -2 28.07 2.12 15 -3 -2 26.09 2.14 15 -3 2 28.47 2.09 15 -3 2 27.89 2.13 -15 -3 -2 27.03 2.14 15 3 -2 25.92 2.13 15 -3 -3 9.89 0.80 15 -3 3 9.97 0.79 15 -3 3 9.76 0.77 -15 -3 -3 11.57 0.88 15 3 -3 8.73 0.81 15 -4 0 1.39 0.31 15 -4 0 1.91 0.28 15 -4 -1 49.91 3.36 15 -4 -1 37.06 3.37 -15 -4 1 45.07 3.37 15 -4 1 38.70 3.37 15 -4 1 43.93 3.33 15 4 -1 42.33 3.39 -15 -4 -1 47.44 3.38 15 -4 -2 14.36 1.12 15 -4 2 14.21 1.09 -15 -4 -2 14.23 1.18 15 4 -2 12.98 1.14 15 -4 2 15.40 1.14 15 -4 -3 14.40 1.16 15 -4 3 14.89 1.13 15 -4 3 16.04 1.15 -15 -4 -3 14.95 1.18 15 4 -3 13.52 1.16 15 -5 0 2.85 0.29 -15 -5 0 3.14 0.38 15 -5 -1 6.85 0.57 -15 -5 1 7.74 0.62 -15 -5 -1 6.55 0.63 15 5 -1 6.72 0.59 15 -5 -2 40.17 2.87 -15 -5 -2 35.17 2.94 15 5 -2 36.44 2.87 15 -5 2 37.02 2.85 15 -6 0 0.07 0.09 -15 -6 1 32.15 2.32 15 -6 -1 29.26 2.26 -15 -6 -1 26.41 2.28 -16 0 0 9.83 0.75 16 0 0 8.33 0.74 16 0 0 7.30 0.73 16 0 1 6.31 0.57 16 0 -1 6.71 0.60 16 0 -1 5.86 0.57 16 0 -2 15.63 1.22 16 0 2 15.49 1.23 16 0 -2 14.97 1.29 16 0 -3 15.93 1.26 16 1 0 53.48 4.00 16 -1 0 50.00 4.00 16 -1 -1 36.80 2.68 16 -1 -1 28.41 2.67 16 1 -1 33.77 2.68 16 -1 1 36.57 2.67 16 1 -1 32.98 2.67 -16 -1 -1 37.72 2.69 16 -1 -2 27.74 2.08 16 -1 -2 24.35 2.10 16 1 2 27.66 2.09 16 -1 2 27.09 2.10 16 1 -2 28.93 2.09 16 1 -2 24.48 2.10 16 -1 -3 26.76 2.05 16 1 -3 26.05 2.05 16 -2 0 55.40 4.51 -16 -2 0 63.96 4.53 16 -2 0 56.40 4.52 16 -2 -1 12.35 1.04 16 -2 -1 12.30 1.01 -16 -2 -1 14.01 1.05 16 2 -1 12.73 1.03 16 -2 1 11.58 1.03 16 -2 -2 1.68 0.25 16 -2 2 1.90 0.26 16 2 -2 1.43 0.28 16 -2 -3 2.30 0.26 16 -2 3 2.78 0.24 16 -2 3 2.43 0.20 16 2 -3 2.55 0.30 16 -3 0 6.71 0.57 16 -3 0 5.84 0.60 -16 -3 0 7.93 0.63 16 -3 -1 5.91 0.48 16 -3 -1 5.02 0.50 -16 -3 1 5.90 0.55 16 3 -1 5.55 0.50 16 -3 1 4.77 0.49 16 -3 -2 0.74 0.20 16 3 -2 0.49 0.19 -16 -3 -2 0.92 0.29 16 -3 -3 6.19 0.49 -16 -3 -3 5.91 0.57 16 3 -3 5.39 0.49 -16 -4 0 7.59 0.63 16 -4 0 6.41 0.57 16 -4 -1 1.55 0.22 16 4 -1 1.70 0.26 16 -4 -2 0.13 0.11 -16 -4 2 0.32 0.15 16 4 -2 0.02 0.14 -16 -4 -2 0.27 0.19 -16 -5 0 4.99 0.43 16 -5 0 3.73 0.38 -16 -5 1 10.01 0.86 16 -5 -1 9.95 0.80 -16 -5 -1 9.78 0.90 -17 0 0 3.21 0.48 17 0 0 2.77 0.37 17 0 -3 -0.13 0.12 17 -1 -1 4.43 0.42 17 -1 -1 3.96 0.38 17 1 -1 3.49 0.41 17 -1 -2 33.46 2.55 -17 -1 -2 35.78 2.59 17 1 -2 29.55 2.55 17 -1 -3 4.89 0.42 17 1 -3 4.75 0.44 -17 -2 0 2.93 0.36 17 -2 0 2.49 0.32 17 -2 -1 19.58 1.51 17 -2 -1 17.68 1.55 -17 -2 -1 23.21 1.55 17 -2 1 17.03 1.53 17 2 -1 19.56 1.52 17 -2 -2 5.14 0.44 17 2 -2 4.98 0.45 17 -3 -1 8.27 0.68 17 3 -1 8.18 0.69 -17 -3 2 14.69 1.35 17 3 -2 18.72 1.37 -17 -3 -2 18.30 1.38 -17 -4 0 11.07 0.95 17 -4 0 11.84 0.90 -17 -4 1 15.58 1.22 17 -4 -1 15.68 1.20 -17 -4 -1 14.55 1.22 17 4 -1 14.99 1.20 18 0 -1 20.34 1.59 18 0 -2 33.68 2.61 -18 -1 0 14.86 1.23 18 -1 -1 5.70 0.45 18 1 -1 4.71 0.50 18 -1 -2 0.12 0.15 18 1 -2 0.12 0.12 -18 -2 0 3.98 0.43 18 -2 -1 4.54 0.47 -18 -2 1 6.32 0.51 -18 -3 0 8.82 0.75 18 -3 -1 1.02 0.17 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 85736 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' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp O1 O 0.47815(14) 0.6440(3) 0.8288(4) 0.0222(6) Uani 1 1 d . U O2 O 0.56527(13) 0.7034(2) 0.5509(4) 0.0197(6) Uani 1 1 d . U O3 O 0.56170(13) 0.7948(2) 0.3401(4) 0.0180(5) Uani 1 1 d . U O4 O 0.46743(13) 0.9449(2) 0.1695(4) 0.0184(5) Uani 1 1 d . U C1 C 0.48680(18) 0.7015(3) 0.6462(6) 0.0139(6) Uani 1 1 d . U C2 C 0.42551(17) 0.7729(3) 0.4844(5) 0.0106(6) Uani 1 1 d . U C3 C 0.48144(17) 0.8522(3) 0.3153(5) 0.0123(6) Uani 1 1 d . U C4 C 0.35821(16) 0.8820(3) 0.5899(5) 0.0117(7) Uani 1 1 d . U H4A H 0.362841 0.884213 0.756659 0.014 Uiso 1 1 calc R U H4AB H 0.362767 0.991635 0.531163 0.014 Uiso 1 1 calc R U C5 C 0.37200(18) 0.6438(3) 0.3556(5) 0.0129(7) Uani 1 1 d . U H5 H 0.402155 0.587120 0.231782 0.015 Uiso 1 1 calc R U C6 C 0.29840(18) 0.7458(3) 0.2772(5) 0.0129(7) Uani 1 1 d . U H6A H 0.315494 0.833024 0.175316 0.016 Uiso 1 1 calc R U H6AB H 0.253445 0.682393 0.206761 0.016 Uiso 1 1 calc R U C7 C 0.27590(18) 0.8038(3) 0.5146(5) 0.0125(6) Uani 1 1 d . U H7 H 0.226384 0.875721 0.520392 0.015 Uiso 1 1 calc R U C8 C 0.26467(18) 0.6463(3) 0.6428(6) 0.0148(7) Uani 1 1 d . U H8A H 0.207378 0.604760 0.624741 0.018 Uiso 1 1 calc R U H8AB H 0.276778 0.659460 0.805732 0.018 Uiso 1 1 calc R U C9 C 0.32940(18) 0.5352(3) 0.5283(6) 0.0153(7) Uani 1 1 d . U H9A H 0.369978 0.494020 0.639852 0.018 Uiso 1 1 calc R U H9AB H 0.301654 0.444619 0.452903 0.018 Uiso 1 1 calc R U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0226(12) 0.0221(12) 0.0218(14) 0.0064(11) -0.0029(9) 0.0025(9) O2 0.0133(11) 0.0191(11) 0.0268(13) 0.0053(10) -0.0001(9) 0.0039(8) O3 0.0130(11) 0.0163(11) 0.0246(13) 0.0038(10) 0.0059(9) 0.0015(8) O4 0.0212(11) 0.0154(10) 0.0184(12) 0.0044(10) 0.0025(9) -0.0037(8) C1 0.0137(14) 0.0088(13) 0.0192(16) -0.0008(13) -0.0011(13) 0.0005(9) C2 0.0131(14) 0.0094(13) 0.0093(14) -0.0013(12) 0.0025(11) -0.0005(10) C3 0.0132(14) 0.0097(13) 0.0140(16) -0.0039(13) 0.0022(12) -0.0033(10) C4 0.0107(14) 0.0115(12) 0.0130(16) -0.0035(11) 0.0001(11) 0.0011(10) C5 0.0144(14) 0.0092(13) 0.0149(16) -0.0011(12) 0.0027(12) -0.0002(10) C6 0.0162(14) 0.0111(13) 0.0115(15) -0.0017(13) -0.0038(12) -0.0021(11) C7 0.0104(14) 0.0139(13) 0.0133(16) -0.0029(12) 0.0002(11) 0.0003(10) C8 0.0159(15) 0.0149(14) 0.0135(15) -0.0021(14) 0.0025(13) -0.0043(11) C9 0.0181(15) 0.0110(13) 0.0169(16) 0.0032(13) -0.0003(12) -0.0021(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 O2 O3 108.5(2) C3 O3 O2 108.1(2) O1 C1 O2 118.8(3) O1 C1 C2 131.7(3) O2 C1 C2 109.5(3) C1 C2 C3 102.2(2) C1 C2 C4 116.0(2) C3 C2 C4 114.9(2) C1 C2 C5 112.8(2) C3 C2 C5 108.0(2) C4 C2 C5 102.9(2) O4 C3 O3 119.0(3) O4 C3 C2 131.7(3) O3 C3 C2 109.3(2) C7 C4 C2 103.2(2) C7 C4 H4A 111.1 C2 C4 H4A 111.1 C7 C4 H4AB 111.1 C2 C4 H4AB 111.1 H4A C4 H4AB 109.1 C6 C5 C9 101.1(2) C6 C5 C2 100.3(2) C9 C5 C2 109.4(2) C6 C5 H5 114.8 C9 C5 H5 114.8 C2 C5 H5 114.8 C7 C6 C5 94.8(2) C7 C6 H6A 112.8 C5 C6 H6A 112.8 C7 C6 H6AB 112.8 C5 C6 H6AB 112.8 H6A C6 H6AB 110.2 C6 C7 C8 101.8(2) C6 C7 C4 101.5(2) C8 C7 C4 109.0(2) C6 C7 H7 114.4 C8 C7 H7 114.4 C4 C7 H7 114.4 C7 C8 C9 103.1(2) C7 C8 H8A 111.1 C9 C8 H8A 111.1 C7 C8 H8AB 111.1 C9 C8 H8AB 111.1 H8A C8 H8AB 109.1 C5 C9 C8 103.2(2) C5 C9 H9A 111.1 C8 C9 H9A 111.1 C5 C9 H9AB 111.1 C8 C9 H9AB 111.1 H9A C9 H9AB 109.1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.193(4) O2 C1 1.380(4) O2 O3 1.467(3) O3 C3 1.384(4) O4 C3 1.185(4) C1 C2 1.499(4) C2 C3 1.502(4) C2 C4 1.550(4) C2 C5 1.582(4) C4 C7 1.542(4) C4 H4A 0.9900 C4 H4AB 0.9900 C5 C6 1.533(4) C5 C9 1.533(4) C5 H5 1.0000 C6 C7 1.531(4) C6 H6A 0.9900 C6 H6AB 0.9900 C7 C8 1.539(4) C7 H7 1.0000 C8 C9 1.554(4) C8 H8A 0.9900 C8 H8AB 0.9900 C9 H9A 0.9900 C9 H9AB 0.9900