#------------------------------------------------------------------------------ #$Date: 2022-03-03 22:10:15 +0000 (Thu, 03 Mar 2022) $ #$Revision: 273275 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/93/4519368.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_4519368 loop_ _publ_author_name 'Hipwell, Vince M.' 'Zee, Chih-Te' 'Rodriguez, Jose' 'Garcia-Garibay, Miguel A.' _publ_section_title ; Scale-Dependent Photosalience and Topotactic Reaction of Microcrystalline Benzylidenebutyrolactone Determined by Electron Microscopy and Electron Diffraction ; _journal_issue 3 _journal_name_full 'Crystal Growth & Design' _journal_page_first 1533 _journal_page_last 1537 _journal_paper_doi 10.1021/acs.cgd.1c01378 _journal_volume 22 _journal_year 2022 _chemical_formula_sum 'C48 H40 O8' _chemical_formula_weight 744.84 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 108.32(2) _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 10.830(2) _cell_length_b 5.8600(12) _cell_length_c 13.420(3) _cell_measurement_temperature 293(2) _cell_volume 808.5(3) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.828 _diffrn_measured_fraction_theta_max 0.829 _diffrn_radiation_wavelength 0.97918 _diffrn_reflns_av_unetI/netI 0.0894 _diffrn_reflns_Laue_measured_fraction_full 0.828 _diffrn_reflns_Laue_measured_fraction_max 0.829 _diffrn_reflns_number 807 _diffrn_reflns_point_group_measured_fraction_full 0.828 _diffrn_reflns_point_group_measured_fraction_max 0.829 _diffrn_reflns_theta_full 30.863 _diffrn_reflns_theta_max 30.863 _diffrn_reflns_theta_min 5.846 _exptl_absorpt_coefficient_mu 0.000 _exptl_crystal_density_diffrn 1.530 _exptl_crystal_F_000 157 _refine_diff_density_max 0.152 _refine_diff_density_min -0.155 _refine_diff_density_rms 0.046 _refine_ls_extinction_coef 1.3(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 2.211 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 119 _refine_ls_number_reflns 807 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 2.211 _refine_ls_R_factor_all 0.2688 _refine_ls_R_factor_gt 0.2226 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.5329 _refine_ls_wR_factor_ref 0.5647 _reflns_Friedel_coverage 0.000 _reflns_number_gt 514 _reflns_number_total 807 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cg1c01378_si_002.cif _cod_data_source_block SG4_solution_SG14_reflections _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 4519368 _shelx_shelxl_version_number 2018/3 _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_res_file ; TITL VH2_101_powder_final_SG4_a.res in P2(1)/n SG4_solution_SG14_reflections.res created by SHELXL-2018/3 at 18:30:16 on 18-May-2021 REM Old TITL cg in space group P 1 21 1 . REM SHELXT solution in P2(1)/n: R1 0.409, Rweak 0.422, Alpha 0.167 REM 1.464 for 14 systematic absences, Orientation as input REM Formula found by SHELXT: C12 O CELL 0.97918 10.8300 5.8600 13.4200 90.000 108.324 90.000 ZERR 1.000 0.0022 0.0012 0.0027 0.000 0.022 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C 0.1361 0.3731 0.5482 3.2814 1.2266 13.04 0.5971 41.02 0 0 0 0 0.68 12.011 SFAC O 0.1433 0.3055 0.5103 2.2683 0.9370 8.26 0.3923 25.66 0 0 0 0 0.68 15.999 SFAC H 0.0367 0.5608 0.1269 3.7913 0.2360 13.55 0.1290 37.72 0 0 0 0 0.23 1.008 UNIT 48 8 40 L.S. 100 LIST 6 FMAP 2 PLAN 20 ACTA WGHT 0.200000 EXTI 1.319929 FVAR 37.68383 C1 1 0.675102 0.677054 0.519811 11.00000 0.07171 0.03234 = 0.13113 0.04819 0.05936 0.01947 O1 2 0.642924 0.849637 0.474043 11.00000 0.09985 0.08195 = 0.07813 0.01821 0.06028 0.01234 C2 1 0.787278 0.366005 0.560938 11.00000 0.04687 0.06837 = 0.13132 -0.04340 0.00339 0.02451 AFIX 23 H2A 3 0.876318 0.365423 0.607433 11.00000 -1.20000 H2B 3 0.774316 0.233377 0.515556 11.00000 -1.20000 AFIX 0 O2 2 0.763388 0.553397 0.505057 11.00000 0.12626 0.06973 = 0.16514 0.05201 0.09248 0.07469 C3 1 0.698848 0.362681 0.619981 11.00000 0.06493 0.05116 = 0.07228 -0.02244 0.00288 0.01467 AFIX 23 H3A 3 0.744461 0.364617 0.694820 11.00000 -1.20000 H3B 3 0.642658 0.229845 0.603099 11.00000 -1.20000 AFIX 0 C5 1 0.538536 0.687673 0.624531 11.00000 0.20686 0.04289 = 0.37116 0.10575 0.23506 0.08165 AFIX 43 H5 3 0.513324 0.831189 0.595727 11.00000 -1.20000 AFIX 0 C4 1 0.624175 0.576234 0.585460 11.00000 0.06634 0.02434 = 0.19635 0.05707 0.07899 0.02663 C7 1 0.518500 0.439559 0.761034 11.00000 0.14805 0.07393 = 0.20921 0.07714 0.14427 0.05562 AFIX 43 H7 3 0.575807 0.333853 0.748288 11.00000 -1.20000 AFIX 0 C6 1 0.482479 0.620820 0.701006 11.00000 0.14223 0.03815 = 0.18829 0.05969 0.12460 0.03334 C8 1 0.471400 0.411240 0.839778 11.00000 0.08738 0.06550 = 0.18052 0.03689 0.06064 0.01195 AFIX 43 H8 3 0.493021 0.278655 0.879560 11.00000 -1.20000 AFIX 0 C10 1 0.361673 0.750595 0.802643 11.00000 0.05307 0.06625 = 0.12406 0.00279 0.04742 -0.00992 AFIX 43 H10 3 0.305906 0.857366 0.816841 11.00000 -1.20000 AFIX 0 C11 1 0.406246 0.787536 0.721956 11.00000 0.06202 0.06761 = 0.16462 0.02842 0.07132 0.02418 AFIX 43 H11 3 0.386352 0.920176 0.682044 11.00000 -1.20000 AFIX 0 C9 1 0.394835 0.561969 0.865158 11.00000 0.07890 0.08108 = 0.11978 0.02279 0.04227 -0.03287 AFIX 43 H9 3 0.365321 0.540289 0.922489 11.00000 -1.20000 AFIX 0 HKLF 4 REM VH2_101_powder_final_SG4_a.res in P2(1)/n REM wR2 = 0.5647, GooF = S = 2.211, Restrained GooF = 2.211 for all data REM R1 = 0.2226 for 514 Fo > 4sig(Fo) and 0.2688 for all 807 data REM 119 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.152, deepest hole -0.155, 1-sigma level 0.046 Q1 1 0.3246 0.9618 0.6828 11.00000 0.05 0.15 Q2 1 0.7972 0.1717 0.6408 11.00000 0.05 0.15 Q3 1 0.6848 0.7704 0.4276 11.00000 0.05 0.15 Q4 1 0.4682 0.5267 0.6362 11.00000 0.05 0.14 Q5 1 0.3679 0.8966 0.6402 11.00000 0.05 0.13 Q6 1 1.0101 0.4392 0.6787 11.00000 0.05 0.13 Q7 1 0.2965 0.7404 0.8267 11.00000 0.05 0.13 Q8 1 0.6166 0.1660 0.6651 11.00000 0.05 0.13 Q9 1 0.6883 0.1637 0.7135 11.00000 0.05 0.13 Q10 1 0.6123 0.4658 0.5498 11.00000 0.05 0.12 Q11 1 0.4188 0.5851 0.7847 11.00000 0.05 0.12 Q12 1 0.5564 0.6526 0.5169 11.00000 0.05 0.12 Q13 1 0.8172 0.7108 0.5625 11.00000 0.05 0.11 Q14 1 0.3702 0.4632 0.9780 11.00000 0.05 0.11 Q15 1 0.4449 0.4604 0.8531 11.00000 0.05 0.11 Q16 1 0.3346 0.3044 0.8025 11.00000 0.05 0.10 Q17 1 0.6478 0.6150 0.5793 11.00000 0.05 0.10 Q18 1 0.4344 0.7405 0.5445 11.00000 0.05 0.09 Q19 1 0.6579 0.8764 0.6201 11.00000 0.05 0.09 Q20 1 0.5360 0.3696 0.8135 11.00000 0.05 0.09 ; _shelx_res_checksum 77137 _shelx_hkl_file ; 0 1 2 558.16 422.478 1 0 1 3 182988. 8076.96 1 0 1 4 12502. 888.466 1 0 1 5 -139.60 566.736 1 0 1 6 1194.26 560.730 1 0 1 7 1931.61 892.388 1 0 1 8 1326.14 894.962 1 0 1 9 -2.52 915.430 1 0 1 10 932.22 1413.16 1 0 1 11 1146.71 1008.33 -1 0 1 12 306.41 993.993 -1 0 1 13 -133.96 1329.82 1 0 2 0 46905. 2245.37 1 0 2 2 17625. 1084.69 1 0 2 3 47359. 2318.91 1 0 2 5 4342.44 668.709 1 0 2 6 2179.19 650.079 1 0 2 7 7940.92 842.137 1 0 2 8 1001.47 776.688 1 0 2 9 1393.55 1255.05 -1 0 2 10 249.42 900.477 -1 0 2 11 1463.41 949.870 1 0 2 12 894.23 762.102 1 0 3 1 59064. 2931.73 1 0 3 2 4701.55 733.668 -1 0 3 3 42211. 2236.79 -1 0 3 4 19733. 1296.73 1 0 3 5 6851.32 819.585 1 0 3 6 3783.55 700.085 1 0 3 7 -11.01 621.767 1 0 3 8 2100.75 751.930 1 0 3 9 2061.53 776.565 1 0 3 10 3756.58 828.777 -1 0 3 11 649.71 915.552 -1 0 4 0 51281. 2602.03 1 0 4 2 10779. 948.767 1 0 4 3 4525.06 798.994 1 0 4 4 1068.39 660.374 1 0 4 5 594.68 626.302 1 0 4 6 -4.84 1210.81 1 0 4 7 3203.82 1046.70 1 0 4 8 1164.72 682.436 -1 0 4 9 3024.88 780.732 1 0 4 10 2506.43 1209.83 1 0 5 1 2826.32 853.780 1 0 5 2 2173.06 806.103 1 0 5 3 129.67 740.899 1 0 5 4 2859.42 832.822 1 0 5 5 -78.36 754.258 1 0 5 6 431.06 763.573 1 0 5 7 9474.19 1112.88 1 0 6 0 2543.20 717.857 1 0 6 1 744.70 718.837 -1 0 6 2 1730.60 852.800 -1 1 1 -13 -1264.9 1418.06 1 1 1 -12 711.85 986.027 1 1 1 -11 323.94 943.497 1 1 1 -10 107.72 888.956 1 1 1 -9 1780.85 884.789 1 1 1 -8 2883.93 898.884 -1 1 1 -7 5178.33 685.500 1 1 1 -6 1172.45 603.750 -1 1 1 -5 82694. 3799.48 1 1 1 -4 9193.52 643.093 1 1 1 -3 90710. 5742.12 1 1 1 -2 159578. 9911.75 1 1 1 1 353229. 15431. -1 1 1 2 625566. 27221. 1 1 1 3 92474. 4228.46 1 1 1 4 180169. 8040.19 -1 1 1 5 82032. 3788.45 1 1 1 6 -567.10 726.682 1 1 1 7 1578.62 910.405 1 1 1 8 -388.04 926.093 1 1 1 9 885.77 947.052 1 1 1 10 1263.63 1047.06 -1 1 1 11 2522.37 1572.50 1 1 1 12 1037.50 1081.26 1 1 2 -12 503.62 866.037 1 1 2 -11 1865.42 911.508 1 1 2 -10 2099.52 880.254 1 1 2 -9 14499. 1257.51 1 1 2 -8 2307.88 750.214 -1 1 2 -7 1187.64 577.276 1 1 2 -6 1438.90 583.282 1 1 2 -5 4431.91 620.909 1 1 2 -4 55289. 2644.93 1 1 2 -3 8808.67 769.947 1 1 2 -1 18544. 1049.76 -1 1 2 0 12955. 783.919 1 1 2 1 104302. 4760.38 1 1 2 2 132859. 5994.60 1 1 2 3 117183. 5340.11 1 1 2 4 24035. 1420.52 1 1 2 5 17576. 1218.16 1 1 2 6 43277. 2231.89 1 1 2 7 8195.85 1421.74 1 1 2 8 4326.51 927.196 1 1 2 9 831.11 784.899 -1 1 2 10 818.73 914.082 1 1 2 11 2328.71 857.335 1 1 2 12 1044.49 784.409 1 1 3 -11 18.47 696.653 1 1 3 -10 8118.63 989.091 -1 1 3 -9 11297. 1104.18 1 1 3 -8 2408.38 756.955 1 1 3 -7 5584.01 770.559 1 1 3 -6 16473. 1144.38 1 1 3 -5 1447.48 557.543 1 1 3 -4 7596.51 846.672 1 1 3 -3 7786.49 839.808 1 1 3 -2 23912. 1453.61 1 1 3 -1 25113. 1007.23 1 1 3 0 1567.59 648.853 1 1 3 1 2017.40 668.219 1 1 3 2 46954. 2458.63 1 1 3 3 132614. 6095.10 1 1 3 4 28962. 1718.35 1 1 3 5 290.97 601.053 1 1 3 6 1166.44 675.695 1 1 3 7 518.08 646.647 1 1 3 8 1267.31 660.497 1 1 3 9 767.50 748.743 1 1 3 10 1290.60 924.745 1 1 4 -10 1295.50 735.629 1 1 4 -9 641.25 716.509 1 1 4 -8 676.92 666.993 1 1 4 -7 5028.80 810.148 1 1 4 -6 2154.67 688.074 1 1 4 -5 829.64 679.249 1 1 4 -4 927.69 877.558 -1 1 4 -3 1085.30 577.399 1 1 4 -2 14058. 1115.09 1 1 4 -1 31364. 1451.16 1 1 4 0 3420.76 714.180 1 1 4 1 1431.55 602.524 1 1 4 2 4461.33 819.462 1 1 4 3 8338.02 977.938 1 1 4 4 2228.21 714.425 1 1 4 5 1990.44 732.319 1 1 4 6 1487.93 721.044 1 1 4 7 -235.57 686.971 1 1 4 8 4895.20 914.572 1 1 4 9 3388.89 825.346 1 1 5 -8 3642.60 976.344 1 1 5 -7 2092.17 819.462 1 1 5 -6 7535.23 1054.79 -1 1 5 -5 1035.42 1326.14 -1 1 5 -4 1780.85 806.471 1 1 5 -3 11561. 1590.88 1 1 5 -2 1416.84 772.520 -1 1 5 -1 3586.22 517.097 1 1 5 0 2035.79 760.264 1 1 5 1 1027.09 792.498 1 1 5 2 11536. 1200.27 1 1 5 3 351.15 792.008 1 1 5 4 5000.61 934.672 1 1 5 5 5775.21 1297.95 1 1 5 6 -197.70 931.363 1 1 5 7 1722.02 913.346 1 1 6 -2 276.87 557.421 1 1 6 -1 135.80 542.223 1 1 6 0 6147.81 980.757 1 1 6 1 1193.77 1229.32 1 1 6 2 1263.63 1279.57 1 2 0 -2 96348. 4249.29 1 2 1 -13 -294.15 1293.05 1 2 1 -12 3453.85 1035.17 1 2 1 -11 1473.22 959.185 1 2 1 -10 1083.71 879.274 1 2 1 -9 -285.57 838.828 1 2 1 -8 6566.98 888.956 1 2 1 -7 9091.79 890.182 1 2 1 -6 5721.28 924.990 1 2 1 -5 17024. 1290.60 -1 2 1 -4 55779. 3599.70 1 2 1 -1 196593. 8639.53 1 2 1 0 28214. 1420.52 1 2 1 1 200515. 8847.89 1 2 1 2 999999. 43461. 1 2 1 3 -164.73 600.073 1 2 1 4 -155.53 704.988 1 2 1 5 10712. 865.424 1 2 1 6 123.30 867.385 1 2 1 7 178.70 929.035 1 2 1 8 402.38 956.366 1 2 1 9 501.90 978.183 -1 2 1 10 -835.15 1437.67 1 2 1 11 811.86 1074.89 1 2 1 12 665.89 1431.55 -1 2 2 -13 577.77 823.630 1 2 2 -12 1127.34 898.148 1 2 2 -11 -331.29 1153.33 -1 2 2 -10 479.10 1145.60 1 2 2 -9 5750.70 908.566 1 2 2 -8 2185.31 625.811 1 2 2 -7 2733.18 604.485 1 2 2 -6 4206.39 635.862 1 2 2 -5 8570.90 719.818 1 2 2 -4 22245. 1264.86 1 2 2 -3 71516. 3295.74 1 2 2 -2 11582. 553.989 1 2 2 -1 3234.46 476.774 1 2 2 0 143767. 6466.47 1 2 2 1 82535. 3843.60 1 2 2 2 49369. 2442.70 1 2 2 3 27748. 1565.14 1 2 2 4 120284. 5538.66 1 2 2 5 24329. 1486.70 1 2 2 6 1209.09 766.760 1 2 2 7 9688.68 1060.42 1 2 2 8 56.26 1111.90 1 2 2 9 307.88 855.987 -1 2 2 10 -116.68 794.459 1 2 2 11 1045.47 743.228 1 2 3 -12 -305.31 759.161 1 2 3 -11 46.53 709.523 -1 2 3 -10 3330.06 777.300 1 2 3 -9 33435. 2006.37 1 2 3 -8 6228.70 827.307 1 2 3 -7 390.61 717.122 1 2 3 -6 14990. 1088.86 1 2 3 -5 11799. 995.587 1 2 3 -3 1000.37 586.346 1 2 3 -2 21547. 908.321 1 2 3 -1 14389. 1108.59 1 2 3 0 25861. 1557.79 -1 2 3 1 32627. 1840.91 1 2 3 2 19010. 1326.14 -1 2 3 3 20787. 1373.94 1 2 3 4 6977.56 915.675 -1 2 3 5 8282.87 911.140 1 2 3 6 -253.71 656.085 1 2 3 7 563.06 659.026 1 2 3 8 323.69 725.456 1 2 3 9 1566.37 780.855 1 2 3 10 1079.18 926.216 1 2 4 -10 559.87 1240.35 1 2 4 -9 -320.14 682.926 1 2 4 -8 7219.02 908.689 1 2 4 -7 5912.48 1008.70 1 2 4 -6 4662.33 845.446 1 2 4 -5 15124. 1264.86 1 2 4 -4 5204.06 772.275 1 2 4 -2 8144.37 695.305 1 2 4 -1 25028. 1583.53 1 2 4 0 318.42 586.714 1 2 4 1 8355.18 965.068 1 2 4 2 12391. 1117.78 1 2 4 3 1836.01 698.614 1 2 4 4 5093.76 820.198 1 2 4 5 2424.31 789.924 1 2 4 6 7232.50 1023.78 1 2 4 7 245.25 740.899 1 2 4 8 823.87 720.431 1 2 5 -8 -71.80 1066.31 1 2 5 -7 3526.16 902.070 1 2 5 -6 2326.26 810.393 1 2 5 -5 1440.13 699.595 1 2 5 -4 2038.24 803.406 1 2 5 -3 8959.42 1064.47 1 2 5 -2 4146.34 660.252 1 2 5 -1 3891.40 877.313 1 2 5 0 11754. 1181.39 -1 2 5 1 2155.90 791.518 1 2 5 2 5394.04 956.366 1 2 5 3 3553.13 900.477 1 2 5 4 4642.72 934.060 1 2 5 5 3956.36 906.483 1 2 5 6 1682.80 1074.03 1 2 6 -1 1685.25 1148.06 1 3 0 -2 -136.41 221.105 1 3 1 -12 499.69 867.140 1 3 1 -10 4933.20 856.232 1 3 1 -9 3233.24 1032.72 1 3 1 -8 150.51 701.311 1 3 1 -7 10180. 1118.64 1 3 1 -6 3669.56 738.938 -1 3 1 -5 22981. 1608.04 1 3 1 -4 46844. 2133.84 1 3 1 -3 21498. 865.669 1 3 1 -2 6046.08 531.805 1 3 1 -1 192793. 8482.65 -1 3 1 0 172693. 7640.64 1 3 1 1 794.70 471.503 1 3 1 2 135923. 6168.64 1 3 1 3 8141.92 918.862 1 3 1 4 27344. 1479.35 1 3 1 5 1128.69 930.260 1 3 1 6 1611.72 972.177 1 3 1 7 -473.22 927.196 1 3 1 8 1376.39 1505.08 1 3 1 9 2441.47 1497.73 1 3 1 10 919.60 1501.41 1 3 1 11 42.28 1088.00 1 3 2 -13 175.88 837.357 1 3 2 -12 1179.31 1094.13 1 3 2 -11 3341.09 827.307 1 3 2 -10 679.13 715.651 1 3 2 -9 3727.17 647.873 -1 3 2 -8 1174.16 460.718 1 3 2 -7 26927. 2132.61 1 3 2 -6 2507.66 717.489 1 3 2 -5 75695. 4978.55 1 3 2 -4 31094. 2279.69 1 3 2 -3 25677. 1332.27 1 3 2 -1 19402. 1201.62 1 3 2 0 20039. 1193.90 1 3 2 1 2338.52 567.471 1 3 2 2 10127. 882.460 1 3 2 3 108469. 5045.96 1 3 2 4 145974. 6703.02 -1 3 2 5 43057. 2382.64 -1 3 2 6 21363. 1527.15 1 3 2 7 21.94 780.119 -1 3 2 8 2219.63 922.048 1 3 2 9 1887.48 870.694 -1 3 2 10 991.30 839.808 1 3 3 -12 148.55 665.277 1 3 3 -11 2315.23 780.977 1 3 3 -10 1275.89 1020.84 1 3 3 -9 6953.05 859.051 1 3 3 -8 7418.79 787.596 1 3 3 -7 41978. 2193.89 1 3 3 -6 1391.10 567.839 1 3 3 -5 39355. 2084.81 1 3 3 -4 8083.09 780.119 1 3 3 -3 12465. 927.441 1 3 3 -2 7581.80 864.688 1 3 3 -1 12305. 1021.08 1 3 3 0 17159. 1223.19 1 3 3 1 824.36 613.800 1 3 3 2 1087.26 632.798 1 3 3 3 6619.68 880.377 1 3 3 4 11875. 1074.52 1 3 3 5 2350.78 705.110 1 3 3 6 2860.64 786.615 1 3 3 7 -226.13 760.264 1 3 3 8 2142.42 814.070 1 3 3 9 1908.32 935.040 1 3 4 -9 2136.29 707.684 1 3 4 -7 23324. 1568.82 1 3 4 -6 16105. 1291.82 1 3 4 -5 724.35 616.374 1 3 4 -3 3953.91 690.770 1 3 4 -2 3415.86 737.467 1 3 4 -1 6113.49 776.810 1 3 4 0 21106. 1478.12 1 3 4 1 8377.24 999.75 1 3 4 2 2425.54 781.713 1 3 4 3 8020.58 952.322 1 3 4 4 1212.16 668.586 1 3 4 5 2030.88 853.535 1 3 4 6 887.73 750.704 1 3 4 7 2697.63 829.758 1 3 4 8 798.87 757.323 1 3 5 -8 -760.75 1476.90 -1 3 5 -7 2425.54 837.970 1 3 5 -6 1075.87 785.635 1 3 5 -5 612.21 747.517 1 3 5 -3 5647.75 602.034 1 3 5 -2 1600.68 755.362 1 3 5 -1 4051.96 1195.24 1 3 5 0 1978.18 861.257 1 3 5 1 31487. 2016.18 1 3 5 2 7308.49 1050.99 1 3 5 3 2539.52 875.719 1 3 5 4 4988.35 957.224 1 3 5 5 62.64 984.066 1 4 0 -2 549.21 494.300 1 4 1 -13 -135.56 1316.34 1 4 1 -12 1847.04 1209.34 1 4 1 -11 376.15 1023.90 1 4 1 -10 360.71 1010.78 1 4 1 -8 1023.65 684.152 1 4 1 -7 2251.50 467.949 1 4 1 -6 290.97 314.867 1 4 1 -5 245741. 10756. 1 4 1 -4 44380. 2032.11 -1 4 1 -3 4422.11 465.620 1 4 1 -2 186297. 8215.46 1 4 1 -1 19708. 1075.99 1 4 1 0 25420. 1365.36 1 4 1 1 174654. 7833.06 1 4 1 2 1849.49 792.989 1 4 1 3 2485.60 649.711 1 4 1 5 39.82 1411.94 1 4 1 6 439.02 971.442 1 4 1 7 985.78 956.857 1 4 1 8 1474.44 1063.36 1 4 1 9 749.11 1502.63 1 4 1 10 2517.46 1161.78 1 4 2 -12 992.03 759.651 1 4 2 -11 -551.54 1078.07 1 4 2 -10 4427.01 962.985 1 4 2 -9 23814. 1985.54 1 4 2 -8 1310.21 765.044 -1 4 2 -7 12015. 1184.83 1 4 2 -6 46525. 3212.40 1 4 2 -5 1534.50 675.695 1 4 2 -4 37835. 1858.07 1 4 2 -3 21853. 1244.02 1 4 2 -2 24096. 1371.49 1 4 2 -1 33239. 1724.47 1 4 2 0 33509. 1769.82 1 4 2 1 23704. 1407.03 1 4 2 2 54161. 2735.63 1 4 2 3 56379. 2869.22 1 4 2 4 65731. 3332.51 1 4 2 5 2337.29 831.351 -1 4 2 6 -15.75 779.752 1 4 2 7 5384.23 1470.77 1 4 2 8 521.75 908.812 1 4 2 9 2380.19 798.014 1 4 2 10 -63.76 1212.40 1 4 3 -12 1032.97 662.948 1 4 3 -11 16877. 1270.99 1 4 3 -10 1248.93 736.854 1 4 3 -9 1562.69 585.120 1 4 3 -6 1236.67 523.103 1 4 3 -5 1945.09 541.365 -1 4 3 -4 11628. 622.870 1 4 3 -3 9115.08 875.597 1 4 3 -2 2301.75 596.764 1 4 3 -1 8421.37 857.090 1 4 3 0 -3.18 571.148 -1 4 3 1 6872.16 788.821 1 4 3 2 998.41 673.857 1 4 3 3 675.08 888.711 1 4 3 4 365.61 691.996 -1 4 3 5 10851. 1074.89 1 4 3 6 487.07 735.138 1 4 3 7 804.02 766.147 1 4 3 8 1807.82 980.879 1 4 3 9 1413.16 948.155 1 4 4 -10 1398.45 640.029 1 4 4 -9 2459.86 651.305 1 4 4 -8 4226.00 780.242 1 4 4 -7 20223. 1404.58 1 4 4 -6 3265.10 593.822 -1 4 4 -4 11389. 961.269 1 4 4 -1 24819. 1594.56 1 4 4 0 5286.18 833.190 1 4 4 1 9006.00 1066.55 1 4 4 2 6703.02 878.048 1 4 4 3 12955. 1211.05 1 4 4 4 10.89 784.164 1 4 4 5 6320.62 946.929 1 4 4 6 3863.22 919.842 1 4 4 7 2959.92 901.825 1 4 5 -7 849.25 698.124 1 4 5 -6 3853.41 780.365 1 4 5 -5 7206.76 948.522 1 4 5 -4 5121.95 561.343 1 4 5 -3 1114.23 737.957 1 4 5 -2 2295.62 787.106 1 4 5 -1 3662.21 873.023 1 4 5 0 1704.86 826.571 1 4 5 1 7233.72 1535.73 1 4 5 2 3228.33 910.160 1 4 5 3 974.63 780.977 1 4 5 4 565.88 910.895 1 5 0 -4 275.89 207.010 1 5 1 -13 1253.83 1101.48 1 5 1 -12 1854.39 1153.33 1 5 1 -11 52.95 978.060 1 5 1 -10 1784.53 993.871 1 5 1 -9 1453.61 505.576 1 5 1 -8 1757.57 495.526 1 5 1 -7 7165.09 501.899 1 5 1 -6 9628.62 545.042 1 5 1 -5 63022. 2843.48 1 5 1 -4 513.05 358.377 -1 5 1 -3 39858. 1904.64 1 5 1 -2 130776. 5845.07 1 5 1 -1 785.76 428.851 1 5 1 0 897.41 693.099 1 5 1 1 191813. 8612.57 1 5 1 2 13163. 948.522 1 5 1 3 2065.20 618.090 1 5 1 4 3325.16 907.463 1 5 1 5 -391.35 955.508 1 5 1 6 2188.99 1063.49 1 5 1 8 536.71 1065.33 1 5 1 9 543.08 1116.07 1 5 2 -13 550.80 1019.36 1 5 2 -12 1156.76 1004.53 1 5 2 -11 1140.33 999.51 1 5 2 -10 -168.77 758.058 1 5 2 -9 1311.43 775.094 1 5 2 -8 7109.93 624.218 1 5 2 -7 3739.43 520.161 1 5 2 -6 976.59 366.221 1 5 2 -5 8730.23 662.581 1 5 2 -4 21363. 1244.02 1 5 2 -3 22368. 1295.50 1 5 2 -1 30506. 1637.45 1 5 2 0 2573.84 590.145 1 5 2 1 834.17 562.691 -1 5 2 2 5322.95 734.403 1 5 2 3 -222.82 668.219 1 5 2 4 881.36 811.005 1 5 2 5 8889.56 1103.69 1 5 2 6 12234. 1334.72 1 5 2 7 879.64 916.411 1 5 2 8 1152.22 760.999 1 5 2 9 1159.82 772.643 1 5 3 -12 1119.87 1017.77 1 5 3 -11 2847.16 1090.70 1 5 3 -10 799.61 866.282 1 5 3 -9 9968.12 1322.46 1 5 3 -8 1794.34 1008.09 1 5 3 -7 28361. 2329.94 1 5 3 -6 380.07 703.149 1 5 3 -5 13139. 929.770 -1 5 3 -4 3500.43 662.826 1 5 3 -3 44221. 2338.52 1 5 3 -1 818.60 484.863 1 5 3 0 47996. 2472.11 1 5 3 1 5380.56 792.131 1 5 3 2 2678.02 669.689 1 5 3 3 2284.59 740.041 1 5 3 4 4458.88 883.318 1 5 3 5 14230. 1297.95 1 5 3 6 180.05 723.863 1 5 3 7 3721.04 1047.43 1 5 3 8 1850.72 1041.06 1 5 4 -10 1766.15 616.006 1 5 4 -9 17956. 1321.24 1 5 4 -8 2266.21 663.316 1 5 4 -7 396.49 522.122 1 5 4 -5 5558.27 540.875 1 5 4 -4 10706. 1040.08 1 5 4 -3 2198.80 674.714 1 5 4 -2 3983.33 782.326 1 5 4 -1 6711.60 900.109 1 5 4 0 1384.97 630.714 1 5 4 1 4381.66 790.047 1 5 4 2 17220. 1454.83 1 5 4 3 4490.74 886.505 1 5 4 4 1288.15 742.247 1 5 4 5 421.37 1068.76 1 5 4 6 -707.81 1094.25 1 5 5 -6 1359.23 945.703 1 5 5 -5 5520.28 786.860 1 5 5 -4 1544.31 741.389 1 5 5 -3 5082.73 909.547 1 5 5 -2 4460.10 863.340 1 5 5 -1 13127. 1221.72 1 5 5 0 2127.71 799.362 1 5 5 1 977.57 1048.17 1 5 5 2 681.46 713.567 1 5 5 3 4734.64 1000.61 1 6 0 -4 688.56 288.761 1 6 1 -12 761.73 753.646 1 6 1 -11 -685.75 948.890 1 6 1 -10 -431.55 628.875 1 6 1 -9 363.16 470.646 1 6 1 -8 6112.26 472.607 1 6 1 -7 39098. 1785.76 1 6 1 -6 8391.95 434.857 1 6 1 -5 31842. 1561.46 1 6 1 -4 30629. 1502.63 1 6 1 -3 88994. 4048.29 1 6 1 -2 17478. 1024.14 -1 6 1 -1 2613.06 662.090 1 6 1 0 12164. 1039.95 1 6 1 1 574.33 620.173 1 6 1 2 2919.47 604.976 1 6 1 3 1467.09 779.139 1 6 1 4 -191.81 891.530 1 6 1 5 330.31 929.893 1 6 1 6 1377.62 1058.09 1 6 1 7 582.30 1108.47 1 6 1 8 1457.29 1675.45 1 6 2 -12 2453.73 992.890 1 6 2 -11 2000.24 575.070 -1 6 2 -10 11652. 907.708 1 6 2 -9 1798.01 451.648 1 6 2 -8 2584.87 473.832 1 6 2 -6 14634. 622.870 1 6 2 -4 7252.11 691.751 1 6 2 -3 55975. 2697.63 1 6 2 -2 98333. 4528.74 1 6 2 -1 11910. 903.786 1 6 2 0 10074. 906.115 -1 6 2 1 4436.81 704.252 -1 6 2 2 1859.29 603.750 1 6 2 3 14916. 1322.46 1 6 2 4 304.94 879.396 1 6 2 5 20088. 1604.36 1 6 2 6 3245.49 1015.69 -1 6 2 7 380.07 858.193 1 6 2 8 829.76 716.141 1 6 3 -10 5999.50 1151.49 1 6 3 -9 10333. 1424.19 1 6 3 -8 913.84 877.925 1 6 3 -7 7938.47 1113.98 1 6 3 -6 6008.08 577.521 1 6 3 -5 1071.45 538.546 1 6 3 -4 5226.13 731.707 1 6 3 -3 9189.84 863.218 1 6 3 -2 7683.53 804.632 1 6 3 -1 9084.44 843.730 1 6 3 0 27025. 1611.72 1 6 3 1 2456.18 613.187 -1 6 3 3 331.17 869.591 1 6 3 4 2901.09 821.423 1 6 3 5 8714.29 1046.57 1 6 3 6 962.98 914.327 1 6 4 -9 2173.06 1194.51 1 6 4 -8 3935.53 1116.68 1 6 4 -6 4886.62 588.920 1 6 4 -5 6978.79 876.700 1 6 4 -4 -306.29 517.587 1 6 4 -3 963.72 628.630 1 6 4 -2 2855.74 736.119 1 6 4 -1 3678.14 765.289 -1 6 4 0 20677. 1421.74 1 6 4 1 25469. 1654.61 1 6 4 2 3013.85 1071.09 1 6 4 3 1356.78 654.001 1 6 4 4 4390.24 914.082 1 6 5 -5 855.37 987.498 1 6 5 -4 784.04 736.977 1 6 5 -3 984.80 687.216 1 6 5 -2 171.83 723.250 1 6 5 -1 1603.14 768.598 1 6 5 0 805.61 712.954 1 7 0 -6 275.52 204.927 1 7 0 -4 496.38 483.760 1 7 1 -12 680.47 990.317 1 7 1 -10 -57.91 471.013 1 7 1 -9 13359. 792.008 1 7 1 -8 1312.66 252.359 1 7 1 -6 21510. 1121.83 1 7 1 -5 24121. 1221.84 1 7 1 -4 9686.23 640.151 1 7 1 -3 10109. 718.592 1 7 1 -2 5349.92 670.057 1 7 1 -1 798.14 619.315 1 7 1 0 5282.50 759.651 1 7 1 1 -145.12 578.502 1 7 1 2 2427.99 656.575 1 7 1 3 6036.27 1365.36 1 7 1 5 -793.48 1538.18 1 7 1 6 507.66 946.193 1 7 1 7 833.56 1100.50 1 7 2 -12 1772.27 534.992 1 7 2 -11 1267.31 600.563 1 7 2 -10 10309. 761.490 1 7 2 -8 1426.64 386.689 1 7 2 -7 7869.83 443.314 1 7 2 -6 2833.68 555.827 1 7 2 -5 310.70 431.793 1 7 2 -4 683.91 431.793 -1 7 2 -3 20517. 1225.64 1 7 2 -2 4840.05 599.092 1 7 2 -1 1496.51 572.006 1 7 2 0 868.49 520.897 -1 7 2 1 6100.01 743.105 1 7 2 2 3043.26 969.358 1 7 2 4 247.09 961.882 1 7 2 5 1941.41 1573.72 1 7 2 6 524.08 821.056 1 7 3 -10 2348.32 575.805 1 7 3 -9 1138.99 522.613 1 7 3 -8 1777.18 503.860 1 7 3 -7 2320.14 473.342 1 7 3 -6 8530.45 866.037 1 7 3 -5 983.45 843.730 -1 7 3 -4 5413.65 753.033 -1 7 3 -3 183.60 746.782 -1 7 3 -2 2822.65 590.390 1 7 3 -1 18532. 1261.18 1 7 3 0 1364.14 607.182 1 7 3 1 4213.75 788.209 1 7 3 2 6077.95 915.062 1 7 3 3 3956.36 828.287 1 7 3 4 1617.84 715.283 1 7 3 5 641.62 861.012 1 7 4 -7 2914.57 630.591 1 7 4 -6 3224.66 943.620 -1 7 4 -5 3786.00 1083.96 1 7 4 -4 6490.98 909.424 1 7 4 -3 5591.37 831.351 1 7 4 -2 11998. 1098.17 1 7 4 -1 2273.56 682.191 1 7 4 0 8964.33 932.957 1 7 4 1 11001. 1069.25 1 7 4 2 1071.45 714.057 1 7 4 3 -285.57 705.233 1 8 0 -8 2089.71 227.479 1 8 0 -6 469.66 279.323 1 8 0 -4 570.04 789.312 1 8 1 -11 1725.70 581.934 1 8 1 -10 1001.84 393.920 1 8 1 -9 6240.96 518.323 1 8 1 -8 45582. 2106.87 1 8 1 -7 8786.61 616.129 1 8 1 -6 16264. 894.717 -1 8 1 -5 6282.63 532.173 1 8 1 -4 220.74 338.031 1 8 1 -3 2133.84 502.512 1 8 1 -2 1497.73 904.767 1 8 1 -1 3401.15 998.773 1 8 1 0 2396.12 623.973 1 8 1 1 -673.37 816.521 1 8 1 2 548.47 1075.13 1 8 1 3 548.11 1552.89 1 8 1 4 547.62 923.152 1 8 1 5 -1011.4 1507.54 1 8 1 6 415.00 1505.08 1 8 2 -11 -222.94 355.681 -1 8 2 -9 4381.66 475.916 1 8 2 -7 5983.57 633.043 1 8 2 -6 2188.99 706.581 1 8 2 -5 617.97 406.545 1 8 2 -4 1735.51 454.344 1 8 2 -3 634.76 493.933 1 8 2 -2 866.65 560.117 1 8 2 -1 7336.68 786.615 1 8 2 0 2344.65 635.984 1 8 2 1 505.33 823.630 1 8 2 2 7336.68 1149.04 1 8 2 3 1999.02 1277.12 1 8 2 4 1251.38 925.848 1 8 2 5 1194.14 1739.18 1 8 3 -9 323.20 727.539 1 8 3 -8 9067.28 530.089 1 8 3 -7 1882.58 890.427 -1 8 3 -6 1641.13 593.700 1 8 3 -5 2078.68 614.536 1 8 3 -4 2256.40 600.931 1 8 3 -3 1589.65 567.348 1 8 3 -2 4851.08 691.261 -1 8 3 -1 9039.09 908.076 1 8 3 0 580.71 619.683 1 8 3 1 3272.46 725.333 1 8 3 2 3392.57 810.883 1 8 3 3 3586.22 803.406 1 8 4 -6 2309.10 989.091 1 8 4 -5 2255.18 665.277 -1 8 4 -4 2734.40 721.411 1 8 4 -3 994.48 825.836 1 8 4 -2 775.71 565.633 1 8 4 -1 1495.28 631.204 1 8 4 0 538.91 639.661 1 9 0 -8 530.46 234.342 1 9 0 -6 625.32 383.380 1 9 1 -11 958.94 409.854 1 9 1 -10 966.78 238.755 1 9 1 -9 15100. 657.310 1 9 1 -8 2510.11 421.252 1 9 1 -7 370.27 328.962 1 9 1 -6 4503.00 496.506 1 9 1 -5 744.33 417.575 1 9 1 -4 325.28 579.850 1 9 1 -3 702.05 646.770 1 9 1 -2 1699.96 711.484 1 9 1 -1 1391.10 568.819 1 9 1 0 570.41 591.616 1 9 1 1 2923.15 887.363 1 9 1 2 -39.26 1226.86 -1 9 1 3 830.25 1475.67 -1 9 1 4 1225.64 992.400 1 9 2 -10 2648.61 401.519 1 9 2 -9 11836. 757.077 1 9 2 -7 1060.67 468.439 1 9 2 -6 2540.75 491.481 1 9 2 -5 1926.71 457.409 1 9 2 -3 551.54 481.921 -1 9 2 -2 416.10 529.599 -1 9 2 -1 2010.05 611.104 1 9 2 0 2402.25 794.582 1 9 2 1 1035.67 1242.80 1 9 2 2 749.97 865.056 1 9 3 -8 1649.71 803.406 1 9 3 -7 11.29 702.536 1 9 3 -6 1120.23 558.769 -1 9 3 -5 -27.96 714.303 1 9 3 -4 853.54 478.490 1 9 3 -3 1730.60 554.969 1 9 3 -2 2994.24 611.962 -1 9 3 -1 1217.06 867.385 1 9 3 0 2410.83 689.177 1 9 3 1 1177.84 1012.75 1 10 0 -10 6084.07 549.822 -1 10 0 -8 1588.43 317.563 -1 10 0 -6 852.19 538.423 1 10 1 -8 813.21 337.296 1 10 1 -7 5169.75 487.559 1 10 1 -6 16975. 1031.13 1 10 1 -5 445.89 436.205 1 10 1 -4 221.47 952.322 1 10 1 -3 378.60 905.747 1 10 1 -2 1321.24 637.945 1 10 1 -1 1212.65 584.262 1 10 1 0 2972.18 814.437 1 10 1 1 205.17 903.909 1 10 2 -8 912.98 447.603 1 10 2 -7 2305.43 471.013 1 10 2 -6 1074.76 627.527 -1 10 2 -5 4061.77 545.164 1 10 2 -4 1062.02 499.203 1 10 2 -3 19.38 529.599 -1 10 2 -2 -108.41 737.099 1 10 2 -1 583.16 622.502 -1 10 2 0 -525.43 820.565 1 11 0 -6 721.17 783.919 1 11 1 -6 278.59 435.960 1 11 1 -5 3276.13 685.990 -1 11 1 -4 3083.71 748.866 1 11 1 -3 742.25 569.064 1 0 0 0 0. 0.00 0 ; _shelx_hkl_checksum 37134 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6751(15) 0.677(2) 0.5198(15) 0.072(6) Uani 1 1 d . . . . . O1 O 0.6429(16) 0.850(3) 0.4740(13) 0.079(5) Uani 1 1 d . . . . . C2 C 0.7873(17) 0.366(3) 0.5609(16) 0.088(7) Uani 1 1 d . . . . . H2A H 0.876318 0.365423 0.607433 0.105 Uiso 1 1 calc R U . . . H2B H 0.774316 0.233377 0.515556 0.105 Uiso 1 1 calc R U . . . O2 O 0.763(2) 0.553(3) 0.5051(17) 0.110(8) Uani 1 1 d . . . . . C3 C 0.6988(16) 0.363(2) 0.6200(14) 0.067(5) Uani 1 1 d . . . . . H3A H 0.744461 0.364617 0.694820 0.081 Uiso 1 1 calc R U . . . H3B H 0.642658 0.229845 0.603099 0.081 Uiso 1 1 calc R U . . . C5 C 0.539(3) 0.688(3) 0.625(3) 0.173(15) Uani 1 1 d . . . . . H5 H 0.513324 0.831189 0.595727 0.208 Uiso 1 1 calc R U . . . C4 C 0.6242(14) 0.576(2) 0.5855(17) 0.087(7) Uani 1 1 d . . . . . C7 C 0.519(2) 0.440(3) 0.761(2) 0.123(11) Uani 1 1 d . . . . . H7 H 0.575807 0.333853 0.748288 0.148 Uiso 1 1 calc R U . . . C6 C 0.482(2) 0.621(3) 0.7010(19) 0.106(9) Uani 1 1 d . . . . . C8 C 0.471(2) 0.411(3) 0.840(2) 0.107(8) Uani 1 1 d . . . . . H8 H 0.493021 0.278655 0.879560 0.128 Uiso 1 1 calc R U . . . C10 C 0.3617(15) 0.751(3) 0.8026(16) 0.077(6) Uani 1 1 d . . . . . H10 H 0.305906 0.857366 0.816841 0.092 Uiso 1 1 calc R U . . . C11 C 0.4062(16) 0.788(3) 0.7220(18) 0.090(7) Uani 1 1 d . . . . . H11 H 0.386352 0.920176 0.682044 0.108 Uiso 1 1 calc R U . . . C9 C 0.3948(19) 0.562(3) 0.8652(18) 0.091(7) Uani 1 1 d . . . . . H9 H 0.365321 0.540289 0.922489 0.109 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 C1 0.072(12) 0.032(9) 0.131(18) 0.048(10) 0.059(12) 0.019(8) O1 0.100(12) 0.082(11) 0.078(12) 0.018(9) 0.060(10) 0.012(9) C2 0.047(11) 0.068(13) 0.131(18) -0.043(12) 0.003(12) 0.025(9) O2 0.126(15) 0.070(10) 0.165(19) 0.052(11) 0.092(14) 0.075(11) C3 0.065(12) 0.051(9) 0.072(13) -0.022(8) 0.003(10) 0.015(8) C5 0.21(2) 0.043(11) 0.37(4) 0.106(17) 0.24(3) 0.082(13) C4 0.066(12) 0.024(8) 0.20(2) 0.057(10) 0.079(14) 0.027(7) C7 0.15(2) 0.074(14) 0.21(3) 0.077(15) 0.14(2) 0.056(12) C6 0.142(18) 0.038(9) 0.19(2) 0.060(12) 0.125(18) 0.033(10) C8 0.087(15) 0.066(13) 0.18(3) 0.037(13) 0.061(16) 0.012(11) C10 0.053(11) 0.066(11) 0.124(17) 0.003(11) 0.047(12) -0.010(8) C11 0.062(12) 0.068(11) 0.16(2) 0.028(11) 0.071(13) 0.024(8) C9 0.079(14) 0.081(13) 0.120(17) 0.023(13) 0.042(13) -0.033(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0000 0.0000 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 O2 121.7(15) . . ? O1 C1 C4 128.1(15) . . ? O2 C1 C4 110.1(13) . . ? O2 C2 C3 106.5(13) . . ? C1 O2 C2 114.5(16) . . ? C2 C3 C4 102.2(13) . . ? C4 C5 C6 130.5(14) . . ? C1 C4 C5 121.3(13) . . ? C1 C4 C3 106.6(12) . . ? C5 C4 C3 130.7(15) . . ? C6 C7 C8 118.5(17) . . ? C7 C6 C11 122.3(19) . . ? C7 C6 C5 124.1(16) . . ? C11 C6 C5 112.3(14) . . ? C7 C8 C9 123(2) . . ? C11 C10 C9 122.5(18) . . ? C10 C11 C6 116.6(18) . . ? C8 C9 C10 116(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.178(18) . ? C1 O2 1.264(19) . ? C1 C4 1.32(2) . ? C2 O2 1.31(2) . ? C2 C3 1.42(2) . ? C3 C4 1.483(19) . ? C5 C4 1.37(2) . ? C5 C6 1.40(3) . ? C7 C6 1.32(2) . ? C7 C8 1.32(3) . ? C6 C11 1.36(2) . ? C8 C9 1.33(2) . ? C10 C11 1.33(2) . ? C10 C9 1.37(2) . ?