#------------------------------------------------------------------------------ #$Date: 2024-05-24 02:35:51 +0300 (Fri, 24 May 2024) $ #$Revision: 292011 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/86/7248671.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_7248671 loop_ _publ_author_name 'Lebedeva, Daria' 'Schick, William' 'Cracco, Daniel' 'Sangsuwan, Withsakorn' 'Castiella-Ona, Gonzalo' 'Silva, Dagoberto' 'Marson, Alessandro' 'Grape, Erik' 'Inge, Andrew Ken' 'Rossi, Liane Marcia' 'Subbotina, Elena' 'Manzardo, Alessandro' 'Samec, Joseph' _publ_section_title ; Sustainable Aviation Fuel from Prehydrolysis Liquors ; _journal_name_full 'Green Chemistry' _journal_paper_doi 10.1039/D4GC01257G _journal_year 2024 _chemical_formula_moiety 'C12 H16 O6' _chemical_formula_sum 'C12 H16 O6' _chemical_formula_weight 256.25 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/1 _audit_update_record ; 2023-11-16 deposited with the CCDC. 2024-05-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 10.5173(6) _cell_length_b 8.6150(5) _cell_length_c 26.8090(15) _cell_measurement_reflns_used 9918 _cell_measurement_temperature 294(2) _cell_measurement_theta_max 70.00 _cell_measurement_theta_min 3.30 _cell_volume 2429.1(2) _computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 294(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0637 _diffrn_reflns_av_unetI/netI 0.0380 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 20488 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 70.109 _diffrn_reflns_theta_min 3.297 _exptl_absorpt_coefficient_mu 0.959 _exptl_absorpt_correction_T_max 0.7533 _exptl_absorpt_correction_T_min 0.4177 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.401 _exptl_crystal_description plate _exptl_crystal_F_000 1088 _exptl_crystal_size_max 0.71 _exptl_crystal_size_mid 0.54 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.341 _refine_diff_density_min -0.197 _refine_diff_density_rms 0.055 _refine_ls_extinction_coef 0.0120(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/1 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 196 _refine_ls_number_reflns 2314 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.048 _refine_ls_R_factor_all 0.0489 _refine_ls_R_factor_gt 0.0431 _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^)+(0.0673P)^2^+0.6410P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1121 _refine_ls_wR_factor_ref 0.1172 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2020 _reflns_number_total 2314 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4gc01257g2.cif _cod_data_source_block compund_2 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_database_code 7248671 _shelx_shelxl_version_number 2018/1 _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 compund_2 compund_2_#8.res created by SHELXL-2018/1 at 09:10:52 on 27-May-2020 CELL 1.54178 10.5173 8.615 26.809 90 90 90 ZERR 8 0.0006 0.0005 0.0015 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H O UNIT 96 128 48 L.S. 10 PLAN 20 TEMP 21.2 BOND $H LIST 6 FMAP 2 ACTA WGHT 0.067300 0.641000 EXTI 0.011953 FVAR 0.65045 O3 3 0.267665 0.643847 0.305955 11.00000 0.03638 0.03402 = 0.03461 0.00390 -0.00063 0.00262 O1 3 0.167954 0.605321 0.380453 11.00000 0.02649 0.05207 = 0.03975 -0.00852 0.00292 0.00007 O6 3 0.599504 0.542560 0.441472 11.00000 0.04283 0.04463 = 0.04319 0.00827 -0.00660 0.00672 O4 3 0.545236 0.800265 0.457076 11.00000 0.06085 0.04664 = 0.03556 -0.01048 -0.01247 0.00153 O2 3 0.517953 0.424592 0.250436 11.00000 0.05513 0.06907 = 0.04345 -0.02104 0.00717 0.00733 O5 3 0.749751 0.755036 0.343681 11.00000 0.04352 0.08030 = 0.06188 -0.00298 0.01076 -0.02631 C8 1 0.435641 0.670327 0.393553 11.00000 0.02964 0.02734 = 0.02921 -0.00001 0.00117 0.00332 H8 2 0.375091 0.756237 0.394639 11.00000 -1.20000 C3 1 0.490042 0.506225 0.334549 11.00000 0.02849 0.02578 = 0.03237 -0.00127 0.00141 0.00196 H3 2 0.552811 0.432570 0.341370 11.00000 -1.20000 C9 1 0.533734 0.674176 0.350063 11.00000 0.03327 0.02645 = 0.02889 0.00083 0.00089 -0.00234 H9 2 0.516958 0.749303 0.325525 11.00000 -1.20000 C2 1 0.378941 0.518075 0.372670 11.00000 0.03141 0.02480 = 0.03170 0.00384 0.00344 -0.00040 H2 2 0.374313 0.432248 0.395793 11.00000 -1.20000 C4 1 0.452715 0.492706 0.280402 11.00000 0.03662 0.03300 = 0.03425 -0.00566 0.00452 -0.00580 C1 1 0.252686 0.539232 0.346924 11.00000 0.02966 0.02590 = 0.03504 -0.00026 0.00322 -0.00330 H1 2 0.218248 0.441046 0.334158 11.00000 -1.20000 C7 1 0.499508 0.653785 0.443674 11.00000 0.03803 0.04121 = 0.02986 0.00044 0.00028 0.00288 H7 2 0.439336 0.614510 0.469520 11.00000 -1.20000 C10 1 0.669754 0.682820 0.366160 11.00000 0.03322 0.03845 = 0.04067 -0.01127 0.00484 -0.00513 C5 1 0.329259 0.568223 0.265424 11.00000 0.04108 0.05134 = 0.03059 -0.00059 -0.00126 -0.00075 H5A 2 0.343638 0.650179 0.240655 11.00000 -1.20000 H5B 2 0.275216 0.491680 0.251391 11.00000 -1.20000 C6 1 0.039191 0.604295 0.363643 11.00000 0.02837 0.04638 = 0.05797 -0.00788 -0.00146 0.00040 AFIX 137 H6A 2 0.035177 0.644755 0.330315 11.00000 -1.50000 H6B 2 -0.011623 0.667603 0.385346 11.00000 -1.50000 H6C 2 0.007412 0.499838 0.363962 11.00000 -1.50000 AFIX 0 C11 1 0.704934 0.595534 0.412977 11.00000 0.03365 0.05540 = 0.05218 -0.00425 -0.00650 0.00711 H11A 2 0.750500 0.507091 0.403097 11.00000 -1.20000 H11B 2 0.756849 0.667527 0.432970 11.00000 -1.20000 C12 1 0.593795 0.807886 0.507036 11.00000 0.09669 0.08956 = 0.04349 -0.02258 -0.02721 0.00476 AFIX 137 H12A 2 0.531044 0.768903 0.529825 11.00000 -1.50000 H12B 2 0.613300 0.913710 0.515239 11.00000 -1.50000 H12C 2 0.669527 0.746143 0.509468 11.00000 -1.50000 AFIX 0 HKLF 4 REM compund_2 REM R1 = 0.0431 for 2020 Fo > 4sig(Fo) and 0.0489 for all 2314 data REM 196 parameters refined using 0 restraints END WGHT 0.0672 0.6444 REM Highest difference peak 0.341, deepest hole -0.197, 1-sigma level 0.055 Q1 1 0.5188 0.5957 0.3408 11.00000 0.05 0.34 Q2 1 0.5955 0.6722 0.3581 11.00000 0.05 0.25 Q3 1 0.3940 0.5956 0.3837 11.00000 0.05 0.23 Q4 1 -0.0154 0.5288 0.3923 11.00000 0.05 0.22 Q5 1 0.4912 0.6859 0.3724 11.00000 0.05 0.21 Q6 1 0.5228 0.5052 0.2596 11.00000 0.05 0.20 Q7 1 0.4986 0.5255 0.2423 11.00000 0.05 0.19 Q8 1 0.7439 0.6592 0.3467 11.00000 0.05 0.19 Q9 1 0.4037 0.5584 0.2731 11.00000 0.05 0.19 Q10 1 0.3873 0.5160 0.2780 11.00000 0.05 0.19 Q11 1 0.3160 0.5311 0.3602 11.00000 0.05 0.18 Q12 1 0.5156 0.7193 0.4521 11.00000 0.05 0.18 Q13 1 0.0173 0.5168 0.3346 11.00000 0.05 0.18 Q14 1 0.5061 0.8682 0.5270 11.00000 0.05 0.17 Q15 1 0.4344 0.4973 0.3526 11.00000 0.05 0.17 Q16 1 0.5877 0.6917 0.5223 11.00000 0.05 0.17 Q17 1 0.6214 0.7195 0.5189 11.00000 0.05 0.17 Q18 1 0.7202 0.6445 0.3077 11.00000 0.05 0.17 Q19 1 0.4644 0.7823 0.4600 11.00000 0.05 0.16 Q20 1 0.4682 0.6630 0.4185 11.00000 0.05 0.16 ; _shelx_res_checksum 84750 _shelx_hkl_file ; 0 -1 0 0.30 0.30 0 -2 0 1531.55 99.09 0 -3 0 -0.80 0.70 0 -3 0 -1.20 0.70 0 -4 0 1.50 1.10 0 -4 0 0.00 1.20 0 -5 0 0.70 1.50 0 -5 0 -0.10 1.60 0 -6 0 578.54 41.70 0 -6 0 623.24 41.50 0 -6 0 661.43 42.30 0 -6 0 626.84 41.70 0 -6 0 634.94 41.70 0 -7 0 -2.20 4.20 0 -7 0 -2.10 3.40 0 -7 0 -4.40 4.40 0 -7 0 -3.90 5.00 0 -8 0 16.60 4.30 0 -8 0 17.90 3.80 0 -8 0 12.00 3.00 0 8 0 10.90 3.60 0 -9 0 -4.00 2.40 0 10 0 30.80 3.90 0 -10 0 22.10 3.50 1 0 0 1.60 0.30 1 0 0 0.60 0.40 -1 -1 0 0.00 0.40 -1 1 0 0.70 0.30 1 -1 0 0.40 0.20 -1 1 0 1.00 0.30 -1 -1 0 0.00 0.30 -1 -1 0 0.50 0.30 -1 -2 0 1.90 0.60 -1 2 0 2.70 0.40 -1 -3 0 2.30 0.90 1 -3 0 -0.80 0.70 -1 -3 0 -1.30 0.80 1 -4 0 1.20 1.00 -1 -4 0 -1.00 1.20 -1 4 0 0.30 0.80 -1 -4 0 0.00 1.30 1 -4 0 0.80 1.40 -1 -5 0 -0.60 1.70 1 -5 0 1.10 1.80 -1 -5 0 -0.80 1.80 1 -6 0 5.90 3.60 1 -6 0 -2.90 2.40 -1 -6 0 -8.00 3.70 1 -6 0 -3.10 2.60 -1 -6 0 0.40 2.70 -1 -6 0 -0.20 3.40 1 -6 0 -1.00 4.40 -1 -6 0 4.80 4.20 -1 -6 0 2.00 4.50 1 -7 0 -2.80 4.20 -1 -7 0 -1.60 4.40 1 -7 0 1.60 3.60 -1 -7 0 -3.20 4.20 -1 -7 0 1.90 3.80 -1 -7 0 -1.90 3.70 -1 -7 0 -1.40 3.10 -1 -8 0 1.80 2.60 1 -8 0 1.60 3.40 1 -8 0 -2.70 2.70 -1 -8 0 0.90 3.70 1 8 0 -1.00 3.00 -1 -8 0 0.30 3.00 -1 -8 0 -1.10 4.00 -1 8 0 -1.30 2.90 -1 -9 0 0.80 2.50 -1 -9 0 2.60 3.30 1 9 0 1.50 2.90 1 -9 0 1.60 2.70 1 -10 0 1.50 1.80 1 10 0 -0.80 2.30 -1 10 0 1.70 1.80 -2 0 0 3450.25 222.48 -2 0 0 3430.96 222.28 -2 1 0 3399.46 226.78 -2 -1 0 3446.86 226.68 -2 -1 0 3679.83 226.88 2 -2 0 365.66 21.70 -2 -2 0 305.77 21.90 -2 2 0 363.96 21.90 -2 2 0 306.67 21.80 -2 -2 0 330.37 22.10 2 -3 0 77.49 4.90 -2 3 0 72.69 5.00 -2 -3 0 69.99 5.40 -2 -3 0 62.69 5.10 -2 -4 0 145.79 10.60 2 -4 0 164.38 10.10 -2 -4 0 128.49 10.30 -2 4 0 153.68 10.00 -2 -5 0 -2.60 1.80 -2 -5 0 -1.60 1.90 2 -5 0 -0.50 1.60 -2 -6 0 918.81 62.09 -2 -6 0 941.81 61.99 -2 -6 0 853.01 61.99 -2 -6 0 935.21 62.59 2 -6 0 1075.39 62.79 -2 -6 0 1023.70 61.89 -2 -6 0 933.41 62.19 2 -6 0 923.91 62.29 2 -6 0 872.71 62.19 -2 -7 0 -3.80 5.60 -2 -7 0 3.70 4.30 -2 -7 0 1.40 3.10 -2 -7 0 -0.90 3.00 2 -7 0 6.20 3.60 2 -7 0 -1.00 4.90 2 -7 0 0.20 4.00 2 -7 0 -4.20 4.00 -2 -7 0 7.40 3.90 -2 -8 0 29.60 5.10 -2 8 0 24.80 4.30 -2 -8 0 32.90 5.30 -2 -8 0 37.20 4.90 2 -8 0 35.50 5.60 2 -8 0 25.60 4.50 2 8 0 33.00 6.00 -2 -8 0 30.80 5.20 -2 -9 0 85.79 6.70 2 9 0 65.89 7.30 -2 -9 0 80.69 6.80 -2 -9 0 77.59 7.10 2 -10 0 167.28 11.40 -2 10 0 157.28 11.50 -3 0 0 0.30 0.60 -3 0 0 0.70 0.60 -3 -1 0 -0.20 0.60 -3 -1 0 -0.60 0.70 -3 1 0 -0.30 0.60 -3 -1 0 0.00 0.40 -3 2 0 0.70 0.70 -3 -2 0 0.90 0.90 -3 -2 0 0.90 0.80 -3 -2 0 0.40 0.60 -3 -3 0 0.30 1.20 -3 -3 0 -0.70 0.90 -3 3 0 0.50 0.80 -3 -5 0 -2.40 2.20 -3 -5 0 1.60 2.30 3 -5 0 0.90 2.00 3 -6 0 1.30 3.20 3 -6 0 -4.80 3.80 -3 -6 0 1.20 3.30 -3 -6 0 1.90 3.40 -3 -6 0 -1.20 3.00 -3 -6 0 -1.60 3.60 -3 -6 0 -0.20 3.00 -3 -6 0 -0.20 5.80 3 -6 0 4.00 4.00 -3 7 0 -1.60 3.10 3 -7 0 -1.70 4.70 3 -7 0 1.30 3.40 3 -7 0 0.20 4.20 -3 -7 0 4.80 3.00 -3 -7 0 4.00 3.10 -3 -7 0 3.50 4.20 -3 -7 0 5.10 5.00 -3 -7 0 -0.80 2.80 3 -8 0 2.30 2.90 3 -8 0 -3.00 3.60 -3 -8 0 -2.40 2.70 -3 -8 0 6.90 4.70 -3 -8 0 0.80 3.30 -3 8 0 -3.00 2.70 -3 -8 0 -0.30 2.60 3 8 0 6.10 4.30 -3 -9 0 -2.60 2.00 -3 -9 0 0.00 2.40 -3 9 0 1.70 2.40 3 -10 0 -1.70 1.60 -3 10 0 -2.80 1.80 -3 -10 0 1.60 1.90 -4 0 0 8786.42 552.34 -4 0 0 8310.07 552.54 -4 -1 0 198.28 12.90 -4 -1 0 182.38 12.80 -4 1 0 189.98 12.90 -4 -2 0 399.96 26.20 -4 -2 0 423.76 26.50 -4 -2 0 387.76 26.50 -4 2 0 388.96 26.40 -4 -3 0 206.38 12.50 -4 3 0 164.28 12.50 -4 -3 0 181.68 12.90 -4 4 0 16.60 3.10 -4 -4 0 24.30 3.60 -4 -4 0 26.60 3.60 -4 -5 0 104.29 9.20 -4 -5 0 102.79 9.00 4 -5 0 95.99 11.30 -4 -5 0 119.79 8.40 -4 -5 0 90.19 8.40 -4 -5 0 96.69 9.60 -4 -6 0 68.69 7.50 -4 -6 0 58.79 6.40 4 -6 0 54.89 7.50 -4 6 0 52.49 6.60 -4 -6 0 62.29 6.40 4 -6 0 64.79 7.50 -4 -7 0 118.09 10.70 4 -7 0 81.39 11.10 4 -7 0 85.39 9.00 -4 -7 0 102.89 8.60 -4 7 0 89.19 8.60 -4 -7 0 97.79 8.40 4 -8 0 60.39 7.20 -4 -8 0 71.39 6.50 -4 8 0 65.99 6.60 -4 -8 0 65.19 6.50 4 -9 0 14.70 2.80 -4 9 0 14.60 2.70 -4 -9 0 14.40 2.70 -4 -9 0 22.50 3.40 -5 0 0 1.30 1.20 -5 0 0 0.70 1.10 -5 -1 0 -0.50 1.10 -5 -1 0 -1.60 1.30 -5 -2 0 -0.60 1.20 -5 -2 0 -1.90 2.50 -5 2 0 2.40 1.50 -5 3 0 1.00 1.70 -5 -3 0 0.30 1.30 -5 -3 0 -0.80 1.90 -5 -4 0 2.10 2.30 -5 -4 0 1.50 3.30 -5 -4 0 3.20 3.30 -5 4 0 0.60 2.20 -5 -4 0 3.70 4.00 -5 -5 0 2.80 3.80 5 -5 0 13.80 6.00 -5 5 0 5.90 4.00 -5 -5 0 -0.30 2.90 -5 -5 0 -1.10 3.00 -5 -5 0 3.30 3.10 5 -6 0 8.70 4.40 -5 6 0 7.10 3.40 5 -6 0 4.10 4.50 -5 -6 0 0.80 3.90 -5 -6 0 -1.20 2.80 -5 -6 0 2.40 2.90 5 -7 0 5.60 7.50 -5 -7 0 3.70 2.90 -5 7 0 3.10 2.90 -5 -7 0 0.50 2.60 5 -7 0 -2.30 3.60 -5 -8 0 -2.70 3.30 -5 -9 0 2.70 1.90 -5 -9 0 2.30 1.80 5 -9 0 2.00 2.10 -5 9 0 2.90 2.20 -6 0 0 9.30 2.00 -6 -1 0 227.08 15.90 -6 -1 0 238.48 16.10 -6 1 0 232.58 16.00 -6 -2 0 196.08 13.90 -6 2 0 197.78 13.80 -6 -3 0 63.69 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5.20 6.70 3 -7 -4 11.60 3.60 -3 -7 4 12.80 5.40 3 -7 -4 2.90 5.40 -3 -7 4 11.50 3.90 3 -7 4 9.80 4.30 -3 -7 -4 10.40 3.10 -3 -7 -4 18.40 3.50 3 -7 4 13.50 4.90 -3 -7 -4 17.20 5.60 -3 -7 -4 10.20 2.90 3 -7 4 5.10 4.70 -3 7 4 12.70 3.30 -3 8 -4 4.70 3.10 3 -8 -4 -1.60 2.70 -3 -8 4 6.20 4.20 3 -8 -4 11.50 7.80 -3 -8 4 6.40 2.90 -3 -8 4 0.50 2.90 3 -8 4 0.80 3.20 -3 -8 -4 1.90 2.70 -3 -8 -4 1.90 2.70 3 -8 4 3.70 3.30 -3 -8 -4 0.90 2.50 -3 8 4 3.50 2.70 -3 9 -4 2.90 2.70 3 -9 -4 0.80 2.10 -3 -9 4 0.40 2.40 -3 -9 4 3.00 2.20 -3 9 4 0.00 1.90 3 -9 4 -4.50 2.70 3 9 -4 7.60 3.90 3 -9 4 -0.20 2.40 -3 -9 -4 -0.20 2.30 -3 -9 -4 3.60 2.20 -3 -10 4 35.30 4.50 3 -10 -4 44.50 3.90 -3 -10 4 41.00 4.50 -3 10 -4 44.60 4.40 -3 10 4 37.00 3.80 3 -10 4 40.90 4.10 -4 0 4 81.49 6.30 -4 0 4 89.69 5.90 -4 0 -4 85.39 6.20 -4 -1 4 1976.10 128.99 -4 -1 4 2035.60 128.79 -4 1 -4 2013.80 128.79 -4 1 -4 2033.80 128.69 -4 1 4 1967.20 128.99 -4 -1 -4 1906.71 128.89 -4 -2 4 426.76 27.60 -4 2 -4 424.76 27.60 -4 -2 4 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-1 -28 5.20 3.30 -4 1 28 4.10 2.00 4 -1 28 3.30 2.50 -4 1 28 6.90 2.30 -4 -2 28 66.79 6.00 -4 -2 28 76.69 7.00 -4 -2 28 56.99 5.40 4 2 28 56.59 6.30 4 -2 -28 74.29 6.10 -4 2 28 68.79 5.80 -4 -2 -28 68.69 6.40 -4 -2 -28 66.69 6.90 -4 2 28 60.19 6.20 -4 2 28 58.19 6.00 -4 -3 28 3.70 1.70 -4 -3 28 0.90 2.60 4 -3 -28 3.90 2.00 4 3 28 4.90 2.50 -4 -3 28 0.00 2.00 -4 -3 -28 -0.20 2.30 4 -3 28 3.20 2.30 -4 -3 -28 5.80 2.40 -4 3 28 2.60 2.80 -4 3 28 2.30 2.00 4 4 28 12.90 3.10 -4 -4 28 14.00 3.20 4 -4 -28 16.50 2.30 -4 -4 28 8.80 2.60 4 -4 28 15.50 2.40 -4 -4 -28 18.50 2.70 -4 4 28 15.10 2.20 4 -4 28 16.20 2.50 -5 0 28 28.00 3.60 -5 0 28 33.10 5.20 -5 0 28 34.40 4.10 5 0 28 31.80 5.00 -5 -1 28 2.10 2.00 -5 -1 28 -0.90 2.70 5 -1 -28 0.40 4.10 5 1 28 0.40 2.70 -5 -1 28 1.60 1.60 -5 1 28 3.50 1.80 -5 1 28 -0.90 1.90 -5 1 28 3.80 2.70 5 -1 28 2.20 2.40 -5 -1 -28 4.00 2.70 -5 -2 28 148.79 10.80 5 -2 -28 157.08 10.20 -5 -2 28 129.29 9.90 5 2 28 138.99 10.70 -5 -2 28 140.99 10.20 5 -2 28 126.79 10.50 -5 2 28 121.89 11.80 -5 -2 -28 143.59 10.70 -5 2 28 130.99 10.80 -5 2 28 145.79 9.90 -5 -3 28 -0.30 2.50 -5 -3 28 0.30 1.80 5 3 28 -4.10 3.20 -5 -3 28 1.60 1.60 5 -3 -28 3.00 1.90 5 -3 28 -1.20 2.20 -5 3 28 1.00 2.00 -5 -3 -28 1.90 2.10 6 0 28 1.80 2.90 -6 0 28 9.10 1.80 -6 0 28 9.70 2.70 -6 0 28 10.30 2.10 -6 -1 28 2.50 1.70 -6 -1 28 0.60 1.50 -6 -1 28 0.00 2.50 6 1 28 2.60 3.00 6 -1 28 2.20 2.50 -6 1 28 2.90 2.70 -6 1 28 1.60 2.00 -6 1 28 0.40 1.70 -6 -2 28 -1.10 1.70 6 -2 -28 5.30 2.40 -6 -2 28 0.80 1.50 -6 -2 28 0.80 2.30 6 2 28 3.90 3.70 -6 -2 -28 1.00 2.30 6 -2 28 0.80 3.00 -6 2 28 -0.70 1.60 0 0 29 -2.00 2.10 0 0 29 2.10 2.30 0 -1 29 2.70 2.40 0 1 29 -1.70 2.10 0 -1 29 1.10 2.00 0 -1 -29 -1.30 3.10 0 1 29 -4.30 2.40 0 -2 29 147.49 11.60 0 -2 29 162.08 11.90 0 2 29 164.38 11.60 0 -2 -29 160.98 11.90 0 -3 29 -2.30 2.40 0 -3 29 0.30 3.30 0 -3 -29 0.20 2.20 0 3 29 0.00 1.80 0 -3 29 -2.50 2.60 0 -3 29 -1.40 1.70 0 -4 -29 57.59 10.90 0 4 29 65.89 5.80 0 -4 -29 73.89 6.00 0 -4 29 72.59 6.00 -1 0 29 1.40 2.10 -1 0 -29 2.20 4.20 1 0 29 1.90 2.20 -1 0 29 1.20 2.20 1 -1 -29 24.90 3.90 1 1 29 22.90 4.20 -1 -1 29 25.90 4.50 -1 -1 29 16.00 2.70 -1 -1 29 25.70 4.70 -1 1 29 23.00 3.90 -1 -1 -29 35.20 5.10 1 -1 29 21.80 3.40 -1 1 29 18.10 3.00 1 -2 -29 14.40 3.10 -1 -2 29 15.30 3.50 -1 -2 29 11.70 2.40 -1 -2 29 15.40 3.30 1 2 29 14.20 2.60 -1 2 29 11.80 2.60 1 -2 29 15.90 2.90 -1 -2 -29 14.10 3.10 1 3 29 7.10 2.10 -1 -3 29 1.40 1.60 -1 -3 29 3.40 2.70 -1 -3 29 3.90 3.00 1 -3 -29 2.40 2.20 1 -3 29 4.60 2.30 1 -3 29 8.20 2.50 -1 -3 -29 3.40 2.20 -1 3 29 3.60 1.90 -1 -3 -29 4.10 4.00 -1 -4 29 5.10 3.60 -1 -4 29 0.70 2.20 1 4 29 0.30 1.70 1 -4 -29 -0.20 1.90 1 -4 29 0.00 2.00 -1 4 29 -0.40 1.60 -1 -4 -29 0.10 2.00 -2 0 -29 6.00 4.10 2 0 29 0.50 2.10 -2 0 29 2.60 2.40 -2 -1 29 2.80 1.80 2 1 29 5.90 2.40 -2 -1 29 13.20 4.00 -2 -1 29 1.10 3.30 2 -1 -29 10.40 3.20 -2 1 29 2.10 2.20 2 -1 29 3.80 2.60 -2 1 29 6.50 2.40 -2 -1 -29 7.90 3.10 -2 -1 -29 8.70 5.30 2 -2 -29 1.60 2.50 -2 -2 29 2.70 2.90 2 2 29 0.70 2.10 -2 -2 29 -2.80 1.70 -2 -2 29 0.40 2.90 -2 -2 -29 -3.50 3.70 2 -2 29 0.80 2.30 -2 -2 -29 2.00 2.60 -2 2 29 1.20 2.00 2 -2 29 3.00 3.90 2 3 29 6.60 2.10 -2 -3 29 4.90 1.80 -2 -3 29 4.50 2.80 -2 -3 29 6.60 2.80 -2 -3 29 8.30 3.70 2 -3 -29 3.80 2.20 2 -3 29 0.60 2.20 2 -3 29 6.30 2.30 -2 -3 -29 3.90 3.10 -2 -3 -29 6.70 2.30 -2 3 29 3.00 1.80 -2 -4 29 41.80 4.20 -2 -4 29 52.29 5.90 -2 -4 29 47.70 5.30 2 -4 -29 49.80 4.50 2 4 29 41.70 4.60 -2 -4 29 49.99 5.20 -2 -4 -29 43.50 6.20 2 -4 29 46.30 4.60 -2 -4 -29 42.00 4.60 -2 4 29 48.00 4.30 3 0 29 -0.40 2.20 -3 0 -29 -0.70 5.00 -3 0 29 -0.60 2.60 -3 0 29 0.40 1.70 3 -1 -29 30.10 5.10 -3 -1 29 20.50 3.30 -3 -1 29 27.30 3.60 3 1 29 28.30 4.30 -3 -1 29 28.50 4.10 3 -1 29 27.70 3.70 -3 -1 -29 27.40 4.80 -3 1 29 32.50 3.90 -3 -1 -29 24.50 3.90 -3 1 29 22.50 3.80 -3 -2 29 94.39 8.20 -3 -2 29 83.59 7.50 3 -2 -29 92.89 7.30 -3 2 29 88.39 7.10 -3 -2 -29 88.39 8.40 -3 -2 -29 91.79 7.60 3 -2 29 88.89 7.50 -3 -3 29 18.60 3.10 3 -3 -29 21.20 3.30 3 3 29 22.60 3.90 -3 -3 29 12.80 3.20 -3 -3 29 25.40 4.00 -3 3 29 20.80 3.30 3 -3 29 20.50 3.80 -3 -3 -29 17.20 2.90 -3 -3 -29 17.50 3.20 3 -4 -29 4.00 1.80 -3 -4 29 9.00 2.30 -3 -4 29 2.80 2.70 -3 -4 29 7.60 2.70 3 4 29 5.00 2.30 3 -4 29 9.70 2.00 -3 -4 -29 9.40 2.40 -3 -4 -29 9.70 2.20 -4 0 29 3.00 2.20 -4 0 29 0.70 1.60 -4 0 29 1.20 2.40 4 0 29 0.10 2.30 -4 -1 29 29.80 3.60 4 1 29 29.20 4.40 4 -1 -29 26.10 5.20 -4 -1 29 36.70 5.10 -4 -1 29 40.80 4.40 -4 -1 -29 38.60 6.30 -4 1 29 33.00 4.00 -4 1 29 31.10 4.40 -4 1 29 35.50 5.10 4 -1 29 28.90 4.40 -4 -2 29 20.90 3.00 4 2 29 17.90 3.00 4 -2 -29 20.00 3.00 -4 -2 29 22.30 3.60 -4 -2 29 20.70 3.40 -4 -2 -29 21.50 3.60 -4 2 29 23.80 4.10 4 -2 29 25.80 4.10 -4 -3 29 3.90 1.60 4 -3 -29 0.90 1.90 -4 -3 29 6.80 2.60 4 -3 29 5.70 2.10 -4 3 29 2.50 3.00 -4 -3 -29 2.10 2.40 5 0 29 0.80 2.30 -5 0 29 6.30 2.40 -5 0 29 0.80 1.60 -5 0 29 0.00 1.90 -5 -1 29 -3.00 2.20 -5 -1 29 -1.40 1.70 5 1 29 -1.00 2.30 -5 -1 29 0.10 1.60 -5 1 29 0.60 2.50 -5 -1 -29 -2.70 2.60 5 -1 29 -2.70 2.00 -5 1 29 2.10 2.70 5 2 29 35.30 4.80 -5 -2 29 42.10 5.10 5 -2 -29 28.30 4.20 -5 -2 29 28.80 3.30 -5 2 29 29.70 5.00 5 -2 29 31.50 4.10 -5 -2 -29 30.20 5.50 -5 2 29 36.00 4.00 0 0 30 9.00 2.20 0 -1 30 -1.80 3.10 0 1 30 -1.80 1.90 0 -1 30 -2.40 1.80 0 -1 -30 -1.50 3.00 0 -1 30 0.90 2.30 0 -2 30 1.20 2.40 0 -2 30 1.50 1.60 0 -2 -30 2.80 2.40 0 2 30 -2.70 1.80 0 -2 30 -3.50 2.60 0 3 30 0.00 1.60 0 -3 30 -0.50 3.40 0 -3 30 -1.80 2.30 0 -3 -30 -1.70 2.00 0 -4 30 3.30 2.10 0 -4 -30 4.40 2.00 0 4 30 3.10 1.60 -1 0 30 4.80 2.30 -1 0 30 4.10 2.00 1 0 30 4.70 2.20 1 1 30 2.90 1.90 -1 -1 30 0.50 1.70 -1 -1 30 0.40 2.40 1 -1 -30 0.60 3.20 -1 1 30 1.50 2.00 -1 -1 -30 -0.70 3.00 -1 1 30 1.70 2.20 1 -1 30 -0.90 2.20 1 2 30 18.70 2.60 1 -2 -30 10.70 2.80 -1 -2 30 14.80 3.10 -1 -2 30 14.80 3.70 -1 -2 30 10.80 2.20 1 -2 30 10.70 2.60 -1 2 30 14.60 2.40 -1 -2 -30 11.40 2.80 1 -2 30 10.60 2.80 1 -2 30 16.40 3.40 -1 -3 30 41.10 6.70 1 -3 -30 32.90 3.90 1 3 30 32.40 3.80 -1 -3 30 25.30 3.50 -1 -3 30 36.80 5.60 -1 3 30 29.00 3.60 1 -3 30 38.20 4.30 -1 -3 -30 36.20 4.10 -1 -3 -30 30.80 5.50 1 4 30 1.40 1.90 -1 -4 30 -3.80 2.10 1 -4 -30 3.70 2.00 1 -4 30 -0.10 2.10 -1 4 30 4.00 1.60 -1 -4 -30 2.60 1.90 -1 -4 -30 -0.70 4.10 -2 0 30 21.30 3.30 2 0 30 17.80 3.00 -2 0 30 21.40 3.10 -2 -1 30 6.10 2.00 2 1 30 7.00 2.20 -2 -1 30 8.30 3.10 2 -1 -30 13.60 3.50 -2 1 30 13.20 2.50 -2 1 30 0.90 2.30 2 -1 30 11.50 2.50 -2 -1 -30 12.40 3.20 -2 -2 30 17.10 3.00 -2 -2 30 29.60 4.80 2 -2 -30 17.20 3.10 2 2 30 20.50 3.70 -2 2 30 26.10 3.70 2 -2 30 17.30 2.90 -2 -2 -30 23.90 4.00 -2 -2 -30 25.30 7.10 -2 -3 30 22.10 3.30 2 3 30 29.60 3.80 -2 -3 30 31.70 5.00 2 -3 -30 33.10 3.90 -2 -3 -30 32.90 4.00 2 -3 30 29.40 4.00 2 -3 30 34.20 3.90 -2 -3 -30 43.80 5.70 -2 3 30 31.90 3.60 3 0 30 18.20 3.00 -3 0 30 11.40 4.10 -3 0 30 13.70 2.40 -3 0 30 26.70 4.50 3 1 30 -0.50 1.90 -3 -1 30 1.70 2.60 -3 -1 30 -1.30 1.50 3 -1 -30 -2.00 4.10 -3 1 30 0.70 2.00 3 -1 30 0.90 2.10 -3 -2 30 -2.50 2.80 -3 -2 30 -1.20 2.50 3 2 30 1.60 1.90 3 -2 -30 -0.50 2.60 3 -2 30 2.60 2.00 -3 2 30 5.20 3.60 3 3 30 5.60 2.10 -3 -3 30 13.60 3.40 -3 -3 30 4.60 2.50 3 -3 -30 8.50 3.00 -3 -3 30 6.60 1.60 -3 3 30 5.00 2.10 3 -3 30 4.20 1.70 -3 -3 -30 8.70 2.20 -3 -3 -30 10.70 2.80 3 -3 30 7.20 2.00 -4 0 30 75.99 6.50 4 0 30 75.09 6.90 -4 0 30 98.09 7.30 -4 0 30 92.19 7.10 -4 -1 30 9.10 2.60 4 1 30 6.10 2.30 -4 -1 30 4.80 2.70 -4 -1 30 3.70 1.50 4 -1 30 1.60 2.10 -4 -1 -30 0.50 3.80 -4 1 30 6.30 2.50 -4 1 30 1.00 2.70 -4 1 30 2.30 2.10 4 -2 -30 -1.50 2.50 -4 -2 30 0.70 2.30 -4 -2 30 -0.10 1.40 4 2 30 1.20 3.40 -4 -2 30 -2.20 2.10 -4 -2 -30 0.40 2.70 -4 2 30 0.10 3.20 4 -2 30 1.20 1.90 -5 0 30 -1.40 1.50 -5 0 30 11.30 4.10 5 0 30 -7.90 4.10 -5 0 30 4.60 2.10 0 0 31 -3.50 1.90 0 -1 31 -1.30 2.20 0 1 31 1.90 1.80 0 -1 31 -6.10 5.20 0 -2 31 3.90 3.00 0 -2 -31 13.70 2.70 0 -2 31 10.90 3.10 0 3 31 1.50 1.60 0 -3 31 4.60 2.40 0 -3 -31 -2.80 2.40 -1 0 31 -2.20 2.10 -1 0 31 0.50 1.80 1 0 31 1.20 2.00 1 1 31 38.80 4.40 -1 -1 31 36.20 5.20 1 -1 -31 49.20 5.90 -1 -1 -31 48.80 6.30 1 -1 31 43.40 4.70 1 -1 31 46.70 5.10 -1 1 31 39.60 4.40 1 2 31 8.70 2.00 -1 -2 31 5.30 1.70 1 -2 -31 6.30 3.20 -1 -2 31 11.00 2.80 -1 -2 -31 4.20 2.50 -1 2 31 9.60 2.00 1 -2 31 4.50 2.20 1 -2 31 6.20 3.40 1 -2 31 4.60 2.50 -1 -3 31 60.09 6.90 1 3 31 61.89 5.40 -1 -3 31 77.19 7.50 1 -3 -31 68.29 5.90 1 -3 31 66.69 5.50 -1 3 31 64.89 5.40 -2 0 31 -0.10 1.70 2 0 31 -2.50 1.80 2 1 31 36.80 4.30 -2 -1 31 31.60 3.80 -2 -1 31 49.40 5.10 2 -1 31 40.60 4.20 -2 -2 31 5.90 2.40 2 -2 -31 7.70 2.60 2 2 31 0.70 1.90 -2 -2 31 0.70 1.50 2 -2 31 3.40 2.00 -2 -2 -31 -4.10 2.90 2 -2 31 -2.60 1.80 -3 0 31 -0.50 2.30 -3 0 31 -0.30 2.20 -3 -1 31 2.30 1.50 3 1 31 0.40 1.90 -3 -1 31 -1.10 2.40 3 -1 31 3.30 1.90 -3 1 31 0.00 2.50 -3 1 31 0.20 2.40 3 2 31 14.10 2.90 -3 -2 31 8.40 2.90 -3 -2 31 11.80 2.00 3 -2 -31 18.10 3.10 -3 -2 -31 11.30 3.90 3 -2 31 14.10 2.50 4 0 31 2.40 2.20 -4 0 31 2.50 3.30 -4 0 31 0.00 1.70 0 0 32 85.79 7.10 0 1 32 -0.20 1.70 0 -1 32 -0.60 3.40 0 -1 32 2.60 2.40 0 -2 -32 105.29 8.50 0 -2 32 117.59 8.90 1 0 32 14.00 2.30 1 1 32 4.40 1.80 -1 -1 32 3.40 2.40 -1 1 32 2.70 2.20 1 -1 32 3.00 2.60 1 -1 32 2.80 3.30 -1 2 32 0.70 1.80 1 -2 32 0.20 2.40 2 0 32 5.30 1.80 2 0 32 10.20 3.10 -2 0 32 -0.10 2.10 -2 -1 32 5.70 2.90 2 1 32 3.80 1.80 -2 -1 32 5.90 2.10 2 -1 32 11.60 2.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 55622 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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 O3 O 0.26767(10) 0.64385(12) 0.30595(4) 0.0350(3) Uani 1 1 d . . . . . O1 O 0.16795(10) 0.60532(14) 0.38045(4) 0.0394(3) Uani 1 1 d . . . . . O6 O 0.59950(11) 0.54256(14) 0.44147(4) 0.0435(3) Uani 1 1 d . . . . . O4 O 0.54524(13) 0.80027(14) 0.45708(4) 0.0477(4) Uani 1 1 d . . . . . O2 O 0.51795(13) 0.42459(16) 0.25044(5) 0.0559(4) Uani 1 1 d . . . . . O5 O 0.74975(13) 0.7550(2) 0.34368(5) 0.0619(4) Uani 1 1 d . . . . . C8 C 0.43564(14) 0.67033(16) 0.39355(5) 0.0287(3) Uani 1 1 d . . . . . H8 H 0.3751(17) 0.756(2) 0.3946(7) 0.034 Uiso 1 1 d . U . . . C3 C 0.49004(14) 0.50623(16) 0.33455(5) 0.0289(3) Uani 1 1 d . . . . . H3 H 0.5528(17) 0.433(2) 0.3414(7) 0.035 Uiso 1 1 d . U . . . C9 C 0.53373(14) 0.67418(16) 0.35006(5) 0.0295(3) Uani 1 1 d . . . . . H9 H 0.5170(17) 0.749(2) 0.3255(7) 0.035 Uiso 1 1 d . U . . . C2 C 0.37894(14) 0.51807(16) 0.37267(5) 0.0293(3) Uani 1 1 d . . . . . H2 H 0.3743(17) 0.432(2) 0.3958(7) 0.035 Uiso 1 1 d . U . . . C4 C 0.45271(15) 0.49271(17) 0.28040(6) 0.0346(4) Uani 1 1 d . . . . . C1 C 0.25269(14) 0.53923(17) 0.34692(5) 0.0302(3) Uani 1 1 d . . . . . H1 H 0.2182(16) 0.441(2) 0.3342(7) 0.036 Uiso 1 1 d . U . . . C7 C 0.49951(15) 0.65378(19) 0.44367(6) 0.0364(4) Uani 1 1 d . . . . . H7 H 0.4393(19) 0.615(2) 0.4695(8) 0.044 Uiso 1 1 d . U . . . C10 C 0.66975(15) 0.68282(18) 0.36616(6) 0.0375(4) Uani 1 1 d . . . . . C5 C 0.32926(17) 0.5682(2) 0.26542(6) 0.0410(4) Uani 1 1 d . . . . . H5A H 0.344(2) 0.650(2) 0.2407(8) 0.049 Uiso 1 1 d . U . . . H5B H 0.275(2) 0.492(2) 0.2514(8) 0.049 Uiso 1 1 d . U . . . C6 C 0.03919(15) 0.6043(2) 0.36364(7) 0.0442(4) Uani 1 1 d . . . . . H6A H 0.035177 0.644755 0.330315 0.066 Uiso 1 1 calc R U . . . H6B H -0.011623 0.667603 0.385346 0.066 Uiso 1 1 calc R U . . . H6C H 0.007412 0.499838 0.363962 0.066 Uiso 1 1 calc R U . . . C11 C 0.70493(17) 0.5955(2) 0.41298(7) 0.0471(4) Uani 1 1 d . . . . . H11A H 0.750(2) 0.507(3) 0.4031(8) 0.056 Uiso 1 1 d . U . . . H11B H 0.757(2) 0.668(3) 0.4330(9) 0.056 Uiso 1 1 d . U . . . C12 C 0.5938(3) 0.8079(3) 0.50704(8) 0.0766(7) Uani 1 1 d . . . . . H12A H 0.531044 0.768903 0.529825 0.115 Uiso 1 1 calc R U . . . H12B H 0.613300 0.913710 0.515239 0.115 Uiso 1 1 calc R U . . . H12C H 0.669527 0.746143 0.509468 0.115 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 O3 0.0364(6) 0.0340(6) 0.0346(6) 0.0039(4) -0.0006(4) 0.0026(4) O1 0.0265(6) 0.0521(7) 0.0398(6) -0.0085(5) 0.0029(4) 0.0001(5) O6 0.0428(7) 0.0446(7) 0.0432(6) 0.0083(5) -0.0066(5) 0.0067(5) O4 0.0608(8) 0.0466(7) 0.0356(6) -0.0105(5) -0.0125(5) 0.0015(6) O2 0.0551(8) 0.0691(8) 0.0434(7) -0.0210(6) 0.0072(6) 0.0073(7) O5 0.0435(7) 0.0803(10) 0.0619(8) -0.0030(7) 0.0108(6) -0.0263(7) C8 0.0296(7) 0.0273(7) 0.0292(7) 0.0000(5) 0.0012(6) 0.0033(6) C3 0.0285(7) 0.0258(7) 0.0324(7) -0.0013(6) 0.0014(6) 0.0020(5) C9 0.0333(8) 0.0265(7) 0.0289(7) 0.0008(5) 0.0009(5) -0.0023(6) C2 0.0314(7) 0.0248(7) 0.0317(7) 0.0038(5) 0.0034(6) -0.0004(5) C4 0.0366(8) 0.0330(7) 0.0342(8) -0.0057(6) 0.0045(6) -0.0058(6) C1 0.0297(7) 0.0259(7) 0.0350(7) -0.0003(5) 0.0032(6) -0.0033(5) C7 0.0380(8) 0.0412(9) 0.0299(8) 0.0004(6) 0.0003(6) 0.0029(7) C10 0.0332(8) 0.0385(8) 0.0407(8) -0.0113(7) 0.0048(6) -0.0051(6) C5 0.0411(9) 0.0513(9) 0.0306(8) -0.0006(7) -0.0013(6) -0.0007(8) C6 0.0284(8) 0.0464(9) 0.0580(10) -0.0079(8) -0.0015(7) 0.0004(7) C11 0.0336(9) 0.0554(11) 0.0522(10) -0.0043(8) -0.0065(8) 0.0071(8) C12 0.0967(19) 0.0896(17) 0.0435(11) -0.0226(11) -0.0272(11) 0.0048(14) 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C5 O3 C1 110.38(12) . . ? C1 O1 C6 113.72(12) . . ? C11 O6 C7 112.48(13) . . ? C7 O4 C12 113.82(16) . . ? C7 C8 C2 114.46(12) . . ? C7 C8 C9 111.95(12) . . ? C2 C8 C9 90.14(10) . . ? C7 C8 H8 109.6(11) . . ? C2 C8 H8 113.7(10) . . ? C9 C8 H8 116.0(11) . . ? C4 C3 C2 116.22(12) . . ? C4 C3 C9 113.66(12) . . ? C2 C3 C9 89.16(11) . . ? C4 C3 H3 108.7(11) . . ? C2 C3 H3 116.5(11) . . ? C9 C3 H3 111.5(11) . . ? C10 C9 C8 114.75(12) . . ? C10 C9 C3 113.65(12) . . ? C8 C9 C3 89.13(10) . . ? C10 C9 H9 110.3(11) . . ? C8 C9 H9 114.5(11) . . ? C3 C9 H9 113.2(11) . . ? C1 C2 C8 113.77(12) . . ? C1 C2 C3 111.64(12) . . ? C8 C2 C3 90.22(11) . . ? C1 C2 H2 110.0(11) . . ? C8 C2 H2 115.9(11) . . ? C3 C2 H2 114.2(11) . . ? O2 C4 C5 121.45(15) . . ? O2 C4 C3 121.97(15) . . ? C5 C4 C3 116.58(13) . . ? O1 C1 O3 108.04(12) . . ? O1 C1 C2 108.58(12) . . ? O3 C1 C2 109.33(11) . . ? O1 C1 H1 110.0(10) . . ? O3 C1 H1 108.4(11) . . ? C2 C1 H1 112.4(10) . . ? O4 C7 O6 111.35(13) . . ? O4 C7 C8 107.27(12) . . ? O6 C7 C8 110.82(12) . . ? O4 C7 H7 110.2(11) . . ? O6 C7 H7 105.6(11) . . ? C8 C7 H7 111.6(11) . . ? O5 C10 C9 123.23(16) . . ? O5 C10 C11 120.06(16) . . ? C9 C10 C11 116.71(14) . . ? O3 C5 C4 112.74(13) . . ? O3 C5 H5A 104.9(12) . . ? C4 C5 H5A 111.0(13) . . ? O3 C5 H5B 110.4(13) . . ? C4 C5 H5B 108.8(12) . . ? H5A C5 H5B 108.9(18) . . ? O1 C6 H6A 109.5 . . ? O1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? O1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? O6 C11 C10 114.56(14) . . ? O6 C11 H11A 106.8(14) . . ? C10 C11 H11A 107.2(13) . . ? O6 C11 H11B 110.0(13) . . ? C10 C11 H11B 105.9(13) . . ? H11A C11 H11B 112.4(19) . . ? O4 C12 H12A 109.5 . . ? O4 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? O4 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? 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 O3 C5 1.423(2) . ? O3 C1 1.4295(18) . ? O1 C1 1.3879(18) . ? O1 C6 1.4273(19) . ? O6 C11 1.422(2) . ? O6 C7 1.424(2) . ? O4 C7 1.397(2) . ? O4 C12 1.435(2) . ? O2 C4 1.209(2) . ? O5 C10 1.208(2) . ? C8 C7 1.509(2) . ? C8 C2 1.5458(19) . ? C8 C9 1.5572(19) . ? C8 H8 0.977(19) . ? C3 C4 1.508(2) . ? C3 C2 1.5557(19) . ? C3 C9 1.5741(19) . ? C3 H3 0.934(18) . ? C9 C10 1.496(2) . ? C9 H9 0.94(2) . ? C2 C1 1.508(2) . ? C2 H2 0.966(18) . ? C4 C5 1.507(2) . ? C1 H1 0.982(19) . ? C7 H7 1.00(2) . ? C10 C11 1.509(3) . ? C5 H5A 0.98(2) . ? C5 H5B 0.95(2) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C11 H11A 0.94(2) . ? C11 H11B 0.98(2) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ?