#------------------------------------------------------------------------------ #$Date: 2024-05-24 02:35:51 +0300 (Fri, 24 May 2024) $ #$Revision: 292011 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/86/7248670.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_7248670 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 monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens difmap _audit_creation_method SHELXL-2018/1 _audit_update_record ; 2023-11-14 deposited with the CCDC. 2024-05-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.7090(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.1937(2) _cell_length_b 9.3874(3) _cell_length_c 8.8093(3) _cell_measurement_reflns_used 7238 _cell_measurement_temperature 294(2) _cell_measurement_theta_max 72.19 _cell_measurement_theta_min 6.22 _cell_volume 588.03(3) _computing_cell_refinement 'Bruker AXS APEX 3 v2017.3-0' _computing_data_collection 'Bruker AXS APEX 3 v2017.3-0' _computing_data_reduction 'Bruker AXS APEX 3 v2017.3-0' _computing_publication_material 'SHELXL-2018/1 (Sheldrick, 2018)' _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 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0467 _diffrn_reflns_av_unetI/netI 0.0307 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 10018 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 72.243 _diffrn_reflns_theta_min 6.224 _exptl_absorpt_coefficient_mu 0.991 _exptl_absorpt_correction_T_max 0.7536 _exptl_absorpt_correction_T_min 0.5193 _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 1.447 _exptl_crystal_description stubby _exptl_crystal_F_000 272 _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.44 _exptl_crystal_size_min 0.37 _refine_diff_density_max 0.166 _refine_diff_density_min -0.168 _refine_diff_density_rms 0.038 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_parameters 106 _refine_ls_number_reflns 1155 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.075 _refine_ls_R_factor_all 0.0370 _refine_ls_R_factor_gt 0.0336 _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^)+(0.0328P)^2^+0.1737P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0828 _refine_ls_wR_factor_ref 0.0855 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1052 _reflns_number_total 1155 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4gc01257g2.cif _cod_data_source_block 1 _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_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7248670 _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 1 1_#6.res created by SHELXL-2018/1 at 15:10:18 on 29-Apr-2020 CELL 1.54178 7.1937 9.3874 8.8093 90.000 98.709 90.000 ZERR 2.00 0.0002 0.0003 0.0003 0.000 0.001 0.000 LATT 1 SYMM -x, y+1/2, -z+1/2 SFAC C H O UNIT 24 32 12 TEMP 21.17 L.S. 10 ACTA FMAP 2 PLAN -15 0 0.00 BOND $H WGHT 0.032800 0.173700 FVAR 1.48962 C1 1 0.776232 0.609657 0.462659 11.00000 0.03004 0.03402 = 0.03192 -0.00031 0.00353 0.00386 H1 2 0.889874 0.594363 0.537964 11.00000 -1.20000 C2 1 0.600045 0.586188 0.532307 11.00000 0.03195 0.02711 = 0.02925 -0.00153 0.00499 0.00326 H2 2 0.589462 0.659472 0.610474 11.00000 -1.20000 C3 1 0.422820 0.569091 0.409425 11.00000 0.02931 0.02857 = 0.03530 0.00316 0.00381 0.00693 H3 2 0.320902 0.630008 0.420502 11.00000 -1.20000 C4 1 0.460624 0.577789 0.247132 11.00000 0.03999 0.03238 = 0.03433 0.00527 -0.00122 -0.00397 C5 1 0.647467 0.524769 0.213038 11.00000 0.05182 0.04233 = 0.02980 -0.00333 0.00850 0.00187 H5A 2 0.625445 0.428789 0.164356 11.00000 -1.20000 H5B 2 0.692107 0.587628 0.133178 11.00000 -1.20000 C6 1 0.944521 0.800252 0.370749 11.00000 0.03525 0.06010 = 0.05870 0.00786 0.01010 -0.00984 H6A 2 1.036767 0.791991 0.460380 11.00000 -1.50000 H6B 2 0.983882 0.742594 0.288754 11.00000 -1.50000 H6C 2 0.924556 0.898440 0.339570 11.00000 -1.50000 O1 3 0.769285 0.749919 0.407297 11.00000 0.03093 0.03492 = 0.04434 0.00250 0.00799 -0.00216 O2 3 0.345961 0.623670 0.143859 11.00000 0.05127 0.07221 = 0.04371 0.02152 -0.00775 -0.00083 O3 3 0.789285 0.508656 0.344781 11.00000 0.04126 0.04135 = 0.03602 -0.00256 0.00886 0.01345 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM 1 REM R1 = 0.0336 for 1052 Fo > 4sig(Fo) and 0.0370 for all 1155 data REM 106 parameters refined using 0 restraints END WGHT 0.0328 0.1741 REM Highest difference peak 0.166, deepest hole -0.168, 1-sigma level 0.038 Q1 1 0.4466 0.5859 0.3302 11.00000 0.05 0.17 Q2 1 0.6832 0.5945 0.4928 11.00000 0.05 0.16 Q3 1 0.5164 0.5952 0.4630 11.00000 0.05 0.16 Q4 1 0.5660 0.5715 0.2428 11.00000 0.05 0.14 Q5 1 0.6066 0.5092 0.5759 11.00000 0.05 0.13 Q6 1 0.9830 0.8721 0.4956 11.00000 0.05 0.12 Q7 1 0.9486 0.5047 0.3383 11.00000 0.05 0.12 Q8 1 0.5063 0.7271 0.1752 11.00000 0.05 0.12 Q9 1 0.9177 0.8849 0.2739 11.00000 0.05 0.10 Q10 1 0.7022 0.8584 0.4795 11.00000 0.05 0.10 Q11 1 0.7590 0.7819 0.5205 11.00000 0.05 0.10 Q12 1 0.9385 0.6070 0.3097 11.00000 0.05 0.09 Q13 1 0.1541 0.5839 0.1768 11.00000 0.05 0.09 Q14 1 0.7066 0.9814 0.5210 11.00000 0.05 0.09 Q15 1 1.0076 0.4525 0.3083 11.00000 0.05 0.09 ; _shelx_res_checksum 56096 _shelx_hkl_file ; -1 0 0 4681.23 260.77 -2 0 0 1766.42 98.39 -3 0 0 237.38 13.40 -3 0 0 231.58 13.40 4 0 0 56.79 4.70 -4 0 0 63.79 5.00 4 0 0 63.99 4.50 -4 0 0 61.29 4.40 -4 0 0 62.99 4.20 -4 0 0 68.39 4.10 5 0 0 1709.33 91.39 -5 0 0 1631.54 91.79 -5 0 0 1574.04 91.39 5 0 0 1542.25 91.89 -5 0 0 1661.73 91.49 5 0 0 1669.23 91.99 -5 0 0 1666.43 91.79 5 0 0 1699.23 91.69 -5 0 0 1581.54 91.59 -6 0 0 310.47 18.20 6 0 0 328.57 18.80 -6 0 0 315.07 18.20 -6 0 0 289.67 18.60 -6 0 0 312.47 18.70 6 0 0 342.27 18.50 7 0 0 502.95 27.70 7 0 0 503.35 28.00 -7 0 0 471.55 27.70 -7 0 0 455.95 27.80 8 0 0 14.40 2.40 -8 0 0 13.80 2.60 8 0 0 10.70 1.90 0 -1 0 0.10 0.20 0 -1 0 0.20 0.10 0 -1 0 0.20 0.10 0 1 0 0.10 0.10 0 1 0 0.30 0.10 -1 -1 0 2901.31 169.88 -1 1 0 3187.78 169.88 -2 -1 0 2745.13 148.69 -2 1 0 2572.04 147.89 -3 -1 0 792.02 41.20 -3 -1 0 752.02 41.20 3 1 0 639.94 41.20 -3 1 0 770.52 41.20 -3 1 0 714.93 41.10 4 -1 0 50.49 4.20 -4 -1 0 49.30 3.30 -4 -1 0 48.30 3.40 -4 -1 0 44.60 3.40 4 -1 0 48.10 4.00 -4 -1 0 55.39 4.60 -4 -1 0 45.40 3.60 4 -1 0 39.90 4.60 4 -1 0 54.49 4.20 -4 1 0 42.10 3.60 4 1 0 41.30 4.00 -4 1 0 47.20 3.30 4 1 0 45.80 3.60 -4 1 0 47.80 3.20 -4 1 0 47.30 3.10 -4 1 0 42.30 4.20 4 1 0 43.90 3.80 -5 -1 0 711.33 39.40 5 -1 0 721.93 39.20 -5 -1 0 666.33 39.30 -5 -1 0 648.54 38.90 -5 -1 0 718.13 38.90 5 -1 0 680.83 39.40 -5 -1 0 667.43 39.10 5 -1 0 702.53 39.60 -5 1 0 682.93 38.90 5 1 0 709.63 39.20 5 1 0 749.73 39.00 -5 1 0 692.33 39.30 -5 1 0 639.74 38.90 -5 1 0 663.93 39.20 -5 1 0 664.93 38.90 5 1 0 733.83 39.00 5 1 0 695.53 39.40 -6 -1 0 452.55 25.90 6 -1 0 481.15 25.70 6 -1 0 456.35 25.90 -6 -1 0 404.46 25.40 -6 -1 0 421.06 25.30 -6 1 0 434.46 25.40 6 1 0 468.15 25.70 -6 1 0 454.75 25.90 6 1 0 468.25 26.00 -6 1 0 445.66 25.40 6 1 0 426.86 25.30 -7 -1 0 101.79 6.70 7 -1 0 98.19 6.60 7 -1 0 102.09 6.30 -7 1 0 84.29 5.90 -7 1 0 88.39 6.40 -7 1 0 83.39 6.30 7 1 0 95.09 6.80 7 1 0 82.39 6.50 7 1 0 104.39 6.30 8 -1 0 1.40 1.30 8 -1 0 0.50 1.00 8 1 0 -0.80 1.60 -8 1 0 3.40 3.00 8 1 0 3.00 1.20 8 1 0 1.60 1.30 -8 1 0 3.30 1.30 0 -2 0 3250.57 171.78 0 -2 0 3062.39 171.88 0 2 0 2935.81 171.98 -1 -2 0 4648.83 276.57 -1 -2 0 5341.77 276.57 1 -2 0 4884.51 276.07 -2 -2 0 10.60 1.10 -2 2 0 9.10 1.00 -3 -2 0 97.19 5.40 -3 -2 0 88.49 5.40 -3 2 0 90.29 5.10 -3 2 0 91.59 5.40 3 2 0 77.09 5.50 -3 2 0 83.99 5.30 4 -2 0 521.85 30.10 -4 -2 0 547.85 30.30 -4 -2 0 541.85 30.10 -4 -2 0 522.15 30.10 -4 -2 0 554.94 30.00 4 -2 0 517.95 30.50 4 -2 0 525.95 30.30 -4 -2 0 540.15 29.90 -4 -2 0 531.15 29.90 -4 2 0 545.95 30.10 4 2 0 523.85 30.00 -4 2 0 514.85 29.70 -4 2 0 548.35 29.90 -4 2 0 532.85 30.20 4 2 0 514.55 30.10 4 2 0 520.35 30.10 -4 2 0 496.55 29.90 5 -2 0 146.19 9.50 -5 -2 0 140.39 9.20 -5 -2 0 150.48 9.10 -5 -2 0 144.89 9.40 -5 2 0 154.58 9.00 5 2 0 160.78 9.20 5 2 0 153.38 9.80 5 2 0 154.48 10.50 -5 2 0 148.49 9.30 -6 -2 0 22.10 3.30 -6 -2 0 22.20 3.70 -6 -2 0 27.60 4.30 6 -2 0 25.40 3.20 6 -2 0 27.00 3.30 -6 -2 0 21.90 3.90 -6 -2 0 15.80 3.70 6 2 0 21.70 3.50 6 2 0 24.30 2.70 -6 2 0 22.30 3.80 -6 2 0 21.60 2.50 -6 2 0 27.30 3.40 6 2 0 21.60 2.80 6 2 0 18.10 3.70 -6 2 0 22.50 2.60 7 -2 0 7.10 2.90 -7 -2 0 5.50 2.40 -7 2 0 9.80 2.30 -7 2 0 8.30 1.80 7 2 0 2.70 2.50 -8 -2 0 11.60 2.20 8 -2 0 11.60 2.10 8 2 0 11.30 1.70 -8 2 0 11.50 2.20 -1 -3 0 593.44 32.30 -1 -3 0 537.45 32.30 1 -3 0 582.64 32.20 -1 3 0 594.54 32.30 -2 -3 0 350.26 19.20 -2 -3 0 315.27 19.20 -2 3 0 350.26 19.20 -3 -3 0 31.50 2.40 3 -3 0 27.80 2.30 -3 -3 0 28.50 2.50 -3 3 0 30.50 2.30 3 3 0 35.30 2.70 -4 -3 0 12.30 1.70 -4 -3 0 12.90 2.50 4 -3 0 15.20 2.70 4 -3 0 15.70 2.80 -4 -3 0 11.20 2.40 -4 -3 0 11.70 2.20 4 -3 0 16.40 2.60 4 -3 0 11.30 2.40 -4 -3 0 16.90 2.70 -4 3 0 8.80 1.70 -4 3 0 13.20 1.80 4 3 0 12.70 2.10 4 3 0 15.40 2.40 -4 3 0 11.40 2.00 4 3 0 16.00 3.30 -4 3 0 14.20 3.00 4 3 0 12.80 2.40 -5 -3 0 330.07 21.00 -5 -3 0 352.76 21.10 5 -3 0 362.46 20.80 -5 -3 0 340.97 20.80 5 -3 0 360.76 21.30 5 -3 0 355.06 21.00 5 -3 0 398.26 21.10 -5 3 0 353.66 20.60 5 3 0 378.26 20.60 -5 3 0 338.77 20.50 5 3 0 367.56 20.80 -5 3 0 350.36 20.90 -5 3 0 343.67 20.90 5 3 0 391.46 20.70 -6 -3 0 51.99 7.90 6 -3 0 43.80 4.10 -6 -3 0 42.40 4.60 -6 -3 0 37.70 4.60 6 -3 0 48.40 4.10 -6 -3 0 52.09 4.40 6 3 0 43.00 4.60 -6 3 0 37.00 4.10 6 3 0 45.10 3.40 6 3 0 37.50 3.60 -6 3 0 41.70 5.20 -6 3 0 43.70 3.50 7 -3 0 62.19 4.40 7 -3 0 51.99 5.30 -7 -3 0 45.30 4.90 7 -3 0 49.60 4.90 -7 -3 0 58.99 5.00 7 3 0 54.79 4.70 -7 3 0 61.39 4.50 7 3 0 62.09 5.10 7 3 0 61.29 4.80 -7 3 0 50.99 4.70 -7 3 0 53.99 4.20 7 3 0 57.09 4.30 8 -3 0 21.30 2.30 8 3 0 26.10 2.70 -8 3 0 16.20 2.90 -8 3 0 19.00 2.40 8 3 0 19.70 3.30 0 -4 0 33.30 2.40 0 -4 0 40.60 2.40 0 4 0 38.60 2.40 -1 -4 0 1365.66 74.49 -1 -4 0 1257.47 74.49 -1 4 0 1380.86 74.49 -2 -4 0 916.21 48.20 2 -4 0 854.31 47.90 -2 -4 0 831.42 48.00 2 4 0 791.12 48.00 -2 4 0 944.81 48.60 -2 4 0 805.52 47.90 -3 -4 0 293.37 17.90 -3 -4 0 334.97 18.00 -3 -4 0 316.27 18.20 -3 -4 0 313.87 18.10 -3 -4 0 328.17 17.90 3 -4 0 308.27 18.70 3 -4 0 315.87 18.20 3 -4 0 290.17 18.00 -3 4 0 327.37 17.80 3 4 0 289.57 17.90 -3 4 0 307.17 17.70 3 4 0 297.97 17.80 -4 -4 0 607.34 33.40 -4 -4 0 601.14 33.20 4 -4 0 586.24 33.20 4 -4 0 583.24 33.60 -4 -4 0 579.84 33.10 -4 -4 0 587.34 33.10 4 -4 0 646.84 33.40 -4 -4 0 595.64 33.10 -4 -4 0 548.35 33.20 -4 4 0 570.94 33.10 4 4 0 546.35 33.00 -4 4 0 540.75 32.90 4 4 0 589.24 32.90 -4 4 0 551.84 32.80 4 4 0 603.04 33.00 -4 4 0 563.64 33.20 -5 -4 0 94.89 6.90 5 -4 0 94.29 6.90 5 -4 0 97.39 7.50 -5 -4 0 95.59 7.50 5 -4 0 94.79 7.00 -5 -4 0 97.89 6.80 5 -4 0 111.59 6.90 -5 -4 0 106.99 9.30 -5 -4 0 93.79 7.30 -5 4 0 95.69 6.30 5 4 0 99.09 6.30 -5 4 0 94.79 6.40 5 4 0 97.99 6.70 5 4 0 107.29 6.50 -5 4 0 97.19 6.90 5 4 0 95.89 7.80 -5 4 0 103.09 7.00 6 -4 0 10.50 2.20 6 -4 0 8.90 2.00 -6 -4 0 7.90 2.60 -6 -4 0 8.70 3.00 -6 -4 0 6.70 2.20 6 4 0 8.90 2.90 6 4 0 5.80 1.30 6 4 0 8.30 1.90 -6 4 0 9.60 3.70 6 4 0 5.90 1.60 -6 4 0 10.90 2.20 -6 4 0 7.60 1.90 -6 4 0 11.00 2.30 6 4 0 12.70 2.80 7 -4 0 60.69 4.40 -7 -4 0 55.09 8.00 7 -4 0 50.79 4.70 -7 4 0 52.49 4.20 7 4 0 58.59 4.30 7 4 0 55.69 4.40 7 4 0 59.19 4.30 7 4 0 62.09 5.30 -7 4 0 54.69 3.90 7 4 0 60.09 4.50 -7 4 0 51.39 4.50 7 4 0 58.49 5.40 8 -4 0 1.80 1.60 -8 -4 0 -0.30 1.10 -8 4 0 1.90 1.10 -8 4 0 1.00 1.00 -1 -5 0 1258.07 72.49 -1 -5 0 1371.56 72.59 1 5 0 1297.37 72.49 -1 5 0 1265.07 72.49 -2 -5 0 4.60 1.90 -2 -5 0 5.30 2.20 2 -5 0 7.10 1.90 -2 -5 0 6.50 1.90 -2 -5 0 6.10 1.90 -2 -5 0 10.00 2.00 2 -5 0 5.00 1.90 -2 -5 0 6.50 1.30 2 -5 0 5.00 1.80 2 5 0 4.30 1.70 -2 5 0 5.20 1.10 -2 5 0 6.60 1.20 -3 -5 0 429.56 26.10 3 -5 0 453.95 26.00 -3 -5 0 477.05 26.00 3 -5 0 458.75 26.10 3 -5 0 459.95 26.60 -3 -5 0 466.65 26.10 -3 -5 0 474.05 26.00 3 -5 0 465.55 25.80 -3 -5 0 459.05 25.90 3 5 0 459.25 26.10 3 5 0 436.66 25.70 -3 5 0 426.86 25.60 -3 5 0 421.36 26.10 3 5 0 464.45 25.80 -3 5 0 449.56 25.80 -3 5 0 438.96 25.90 -4 -5 0 72.69 5.00 -4 -5 0 60.09 5.70 -4 -5 0 69.49 5.40 -4 -5 0 70.09 5.20 -4 -5 0 80.09 10.60 4 -5 0 69.19 6.20 4 -5 0 71.59 5.30 -4 -5 0 59.39 6.10 4 -5 0 74.99 5.40 -4 5 0 76.99 6.20 -4 5 0 63.89 5.00 4 5 0 70.19 4.80 4 5 0 77.89 5.00 -4 5 0 66.49 5.10 4 5 0 72.09 5.40 -4 5 0 69.49 6.70 -5 -5 0 88.09 6.30 -5 -5 0 91.09 9.10 5 -5 0 82.39 6.20 -5 -5 0 81.59 6.30 5 -5 0 88.99 6.20 -5 -5 0 81.79 6.30 -5 5 0 86.79 5.70 -5 5 0 81.99 6.80 -5 5 0 83.89 6.30 5 5 0 88.09 5.60 5 5 0 95.69 6.00 5 5 0 80.79 6.10 -5 5 0 88.49 5.70 5 5 0 78.49 6.50 6 -5 0 157.88 11.20 6 -5 0 153.08 12.10 -6 5 0 182.38 10.70 6 5 0 189.78 11.10 -6 5 0 192.28 12.30 6 5 0 192.98 11.20 6 5 0 168.38 10.80 -6 5 0 183.38 10.80 6 5 0 165.68 12.20 6 5 0 187.28 10.70 -7 -5 0 2.40 1.50 7 -5 0 4.50 1.60 7 -5 0 3.80 1.30 -7 5 0 4.50 1.40 -7 5 0 6.30 1.20 7 5 0 7.30 1.50 7 5 0 9.40 1.80 7 5 0 5.40 1.40 0 -6 0 1165.48 71.19 0 -6 0 1230.48 70.49 0 -6 0 1336.27 70.89 0 -6 0 1345.77 70.79 0 -6 0 1116.49 70.99 0 -6 0 1288.07 70.89 0 6 0 1348.57 71.09 0 6 0 1283.97 70.69 0 6 0 1245.48 70.79 -1 -6 0 707.33 35.10 1 -6 0 618.34 34.80 -1 -6 0 586.94 34.90 1 -6 0 596.04 34.90 -1 -6 0 622.54 35.00 1 -6 0 579.34 35.10 -1 -6 0 541.45 35.20 -1 -6 0 630.64 34.70 1 -6 0 663.23 34.90 -1 -6 0 623.14 34.90 -1 -6 0 560.24 35.40 1 6 0 610.74 35.20 1 6 0 627.24 34.70 -1 6 0 634.64 34.70 -2 -6 0 83.29 5.70 2 -6 0 76.19 5.50 2 -6 0 74.79 5.70 -2 -6 0 77.99 5.40 2 -6 0 79.09 5.30 -2 -6 0 83.39 5.30 -2 -6 0 77.99 5.70 -2 -6 0 83.09 5.60 -2 -6 0 65.99 6.30 -2 -6 0 75.49 5.60 -2 6 0 76.59 5.10 2 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3.30 2 -6 -8 25.20 3.60 -2 -6 8 15.50 3.80 2 6 -8 20.10 3.70 2 6 -8 22.80 2.80 -1 -6 8 268.77 16.90 1 -6 -8 304.87 16.70 -1 -6 8 274.77 17.30 -1 -6 8 303.37 17.60 1 -6 -8 281.67 16.60 1 6 -8 274.77 16.60 0 -6 -8 13.30 2.10 0 -6 8 6.00 2.90 0 -6 -8 9.20 2.00 0 -6 -8 9.90 1.70 0 -6 8 9.40 3.50 0 6 -8 10.90 1.90 0 6 -8 6.90 2.50 -1 -6 -8 28.70 2.40 1 -6 8 21.20 4.10 -1 -6 -8 22.90 2.60 1 -6 8 18.70 3.40 -1 -6 -8 30.70 2.90 -1 6 -8 22.10 3.60 -2 -6 -8 1.70 1.20 2 -6 8 4.20 2.80 -2 -6 -8 0.10 0.80 2 -6 8 -1.10 2.40 -2 -6 -8 -0.30 1.00 -2 6 -8 3.10 1.60 -3 -7 8 2.60 1.40 3 7 -8 3.90 1.60 -2 -7 8 3.60 1.50 -2 -7 8 10.50 2.90 2 7 -8 1.60 1.30 -1 -7 8 41.50 5.80 1 -7 -8 53.89 4.10 1 -7 -8 44.10 4.40 -1 -7 8 36.60 3.80 1 7 -8 51.69 3.60 0 -7 -8 76.79 5.30 0 -7 8 76.79 7.70 0 -7 -8 76.09 5.50 1 -7 8 -0.20 2.20 -1 -7 -8 1.80 1.50 -1 -7 -8 0.10 1.60 -1 -7 -8 1.40 1.00 -1 7 -8 1.10 1.20 -6 0 9 2.30 1.10 -6 0 9 -3.10 2.00 -6 0 9 -2.00 2.60 5 0 -9 2.40 1.50 -5 0 9 1.20 1.40 5 0 -9 -1.20 1.10 -5 0 9 -1.80 1.50 -5 0 9 -1.30 2.30 4 0 -9 -0.80 1.20 -4 0 9 -0.50 2.90 -4 0 9 -0.80 1.50 -4 0 9 -0.10 1.70 4 0 -9 -1.10 1.50 -3 0 9 1.40 2.00 -3 0 9 -0.50 1.50 3 0 -9 3.40 2.40 3 0 -9 -1.10 1.50 3 0 -9 -0.60 1.30 2 0 -9 -0.90 2.40 -2 0 9 0.60 2.00 -2 0 9 3.40 1.60 -1 0 9 -1.60 1.90 -1 0 9 -0.20 1.50 1 0 -9 0.40 2.70 0 0 -9 -1.90 1.40 0 0 9 1.20 1.50 0 0 -9 1.10 1.70 0 0 -9 0.70 1.60 0 0 -9 0.00 3.20 1 0 9 0.60 1.40 -1 0 -9 -0.30 1.40 -1 0 -9 0.10 1.70 -1 0 -9 -2.10 1.60 -2 0 -9 1.10 1.30 2 0 9 0.10 1.50 2 0 9 4.30 2.30 -2 0 -9 -2.10 1.70 -2 0 -9 0.30 1.30 3 0 9 1.60 1.50 3 0 9 0.90 2.30 -3 0 -9 1.20 1.20 -3 0 -9 3.70 2.30 5 -1 -9 1.00 1.10 -5 -1 9 1.50 1.80 5 -1 -9 0.40 1.80 -5 -1 9 1.20 1.20 -5 -1 9 -1.50 2.00 -5 1 9 2.30 1.60 5 1 -9 -0.20 1.10 -5 1 9 1.70 3.00 5 1 -9 0.60 1.50 -5 1 9 -0.80 1.60 -4 -1 9 49.10 4.10 4 -1 -9 52.69 3.90 4 -1 -9 49.20 4.10 -4 -1 9 52.29 5.00 -4 -1 9 54.69 4.30 4 1 -9 44.50 3.90 4 1 -9 54.59 3.90 -4 1 9 51.09 6.00 4 1 -9 55.99 5.60 -4 1 9 43.70 4.80 -4 1 9 46.10 4.30 3 -1 -9 103.39 7.30 -3 -1 9 99.79 6.80 3 -1 -9 111.09 6.70 -3 -1 9 94.99 7.80 -3 -1 9 99.39 6.70 3 -1 -9 96.99 6.60 3 1 -9 102.59 7.10 -3 1 9 98.69 6.80 3 1 -9 101.69 6.50 3 1 -9 84.69 6.40 -3 1 9 92.89 7.20 -2 -1 9 331.97 17.60 2 -1 -9 310.87 17.70 -2 -1 9 317.77 17.40 2 -1 -9 309.67 17.80 2 1 -9 277.77 17.60 2 1 -9 265.27 17.90 2 1 -9 271.97 17.40 -2 1 9 291.57 17.40 -2 1 9 294.37 17.60 -1 -1 9 2.10 1.70 1 -1 -9 0.50 2.80 1 1 -9 1.00 2.50 1 1 -9 1.00 2.40 -1 1 9 -1.10 1.50 0 -1 -9 145.39 9.20 0 -1 -9 147.09 8.90 0 -1 -9 134.09 9.10 0 -1 -9 163.98 9.10 0 -1 9 152.78 9.10 0 1 -9 141.59 8.90 0 1 -9 120.19 9.00 0 1 9 143.59 9.00 0 1 -9 143.59 9.30 -1 -1 -9 0.00 1.60 1 -1 9 1.60 1.40 -1 -1 -9 -1.30 1.50 -1 -1 -9 0.30 1.20 1 1 9 -2.40 1.40 -1 1 -9 1.70 1.60 -1 1 -9 0.80 1.70 -2 -1 -9 15.20 2.50 2 -1 9 20.00 3.40 -2 -1 -9 16.60 2.30 -2 -1 -9 19.70 2.60 2 -1 9 17.00 2.90 -2 1 -9 14.30 2.40 2 1 9 15.20 3.00 -2 1 -9 15.80 2.70 -3 -1 -9 87.79 5.10 -3 -1 -9 78.29 5.60 3 -1 9 74.79 5.40 3 -1 9 66.49 5.40 -3 1 -9 76.99 5.00 3 1 9 74.39 5.30 3 1 9 80.19 6.60 5 -2 -9 11.30 2.10 -5 -2 9 10.70 2.20 -5 -2 9 8.00 1.80 -5 -2 9 8.80 1.40 5 -2 -9 8.00 2.40 -5 2 9 10.50 4.70 -5 2 9 7.40 1.90 -5 2 9 7.50 2.10 -4 -2 9 39.10 3.60 4 -2 -9 43.10 3.40 -4 -2 9 34.60 4.20 4 -2 -9 40.60 3.50 -4 -2 9 45.30 3.40 4 2 -9 37.70 4.50 -4 2 9 31.90 3.80 4 2 -9 30.80 3.10 4 2 -9 38.00 3.20 -3 -2 9 3.60 1.70 3 -2 -9 3.20 2.80 -3 -2 9 8.20 3.00 3 -2 -9 7.10 1.90 3 -2 -9 11.90 2.40 -3 -2 9 4.50 1.70 3 2 -9 8.20 1.60 2 -2 -9 83.69 5.70 -2 -2 9 73.29 5.60 2 -2 -9 83.19 6.00 -2 -2 9 93.09 7.50 -2 -2 9 88.69 5.80 2 -2 -9 77.39 5.50 2 2 -9 81.89 5.50 2 2 -9 70.29 5.40 -2 2 9 64.69 5.60 1 -2 -9 43.40 3.70 -1 -2 9 48.00 4.10 1 -2 -9 49.70 4.00 1 -2 -9 47.80 4.30 1 2 -9 39.10 3.70 1 2 -9 45.20 3.90 -1 2 9 41.50 4.10 0 -2 -9 16.80 2.30 0 -2 -9 7.90 2.30 0 -2 9 15.60 2.80 0 -2 -9 15.20 2.70 0 -2 -9 12.30 2.20 0 2 -9 8.60 2.20 0 2 9 12.50 2.80 0 2 -9 11.60 2.10 -1 -2 -9 49.99 3.90 -1 -2 -9 48.40 4.10 -1 -2 -9 50.79 3.50 -1 2 -9 37.50 5.10 -1 2 -9 38.00 3.80 1 2 9 44.40 4.00 -2 -2 -9 16.00 2.40 -2 -2 -9 15.80 2.30 2 -2 9 7.70 2.00 -2 -2 -9 12.70 1.90 2 -2 9 12.50 2.70 -2 2 -9 11.40 1.90 3 -2 9 7.10 2.00 -3 -2 -9 10.80 2.10 -3 -2 -9 6.10 1.40 -3 -2 -9 6.50 1.70 -3 2 -9 6.80 1.40 5 -3 -9 0.80 0.80 -5 -3 9 -0.90 1.10 -5 -3 9 1.00 1.60 5 3 -9 0.70 1.20 -4 -3 9 1.10 2.10 4 -3 -9 3.70 2.10 -4 -3 9 3.20 1.30 -4 -3 9 5.80 2.00 4 -3 -9 2.60 1.20 -4 3 9 6.80 2.60 4 3 -9 4.30 1.40 4 3 -9 0.10 2.20 -3 -3 9 0.60 1.60 3 -3 -9 1.80 1.30 -3 -3 9 -1.20 2.30 3 -3 -9 0.60 1.80 -3 -3 9 -0.60 1.50 -3 3 9 3.10 2.50 3 3 -9 -0.20 1.30 2 -3 -9 44.90 3.60 2 -3 -9 41.90 3.50 -2 -3 9 41.40 4.00 -2 -3 9 34.00 5.00 2 -3 -9 43.00 4.40 -2 3 9 40.90 6.60 2 3 -9 38.20 3.50 1 -3 -9 39.50 5.20 -1 -3 9 43.70 4.20 1 -3 -9 51.79 4.20 1 -3 -9 41.90 3.60 1 -3 -9 50.59 4.10 -1 3 9 52.79 4.80 1 3 -9 41.30 3.80 0 -3 -9 61.89 4.50 0 -3 -9 66.29 4.60 0 -3 -9 57.49 4.80 0 -3 -9 55.99 4.10 0 -3 9 61.09 4.70 0 3 -9 54.29 4.50 0 3 9 54.29 5.00 0 3 -9 50.89 4.50 -1 -3 -9 1.30 1.10 -1 -3 -9 1.00 1.40 -1 -3 -9 1.40 1.60 1 -3 9 -0.20 1.90 1 3 9 -1.20 2.20 -1 3 -9 -0.30 1.50 -2 -3 -9 17.00 2.20 -2 -3 -9 15.90 2.20 2 3 9 14.80 2.90 -2 3 -9 13.10 2.00 3 -3 9 10.80 1.80 -3 -3 -9 10.60 2.00 -3 -3 -9 12.20 2.20 3 3 9 9.40 1.80 3 3 9 9.60 1.80 -5 -4 9 45.70 3.60 5 -4 -9 53.59 3.60 -4 -4 9 19.50 2.80 4 -4 -9 21.70 2.70 -3 -4 9 9.30 2.40 3 -4 -9 13.50 2.40 3 -4 -9 14.20 2.50 -3 -4 9 8.80 2.40 3 4 -9 15.00 2.20 2 -4 -9 9.10 2.50 2 -4 -9 7.70 1.70 -2 -4 9 7.90 2.50 -2 -4 9 5.70 2.60 2 -4 -9 7.40 1.60 2 4 -9 6.00 1.70 1 -4 -9 90.79 5.50 1 -4 -9 88.59 5.70 1 -4 -9 85.89 5.80 -1 -4 9 77.09 6.20 -1 -4 9 70.49 7.10 1 4 -9 74.99 5.70 0 -4 9 2.30 2.60 0 -4 -9 0.30 1.10 0 -4 -9 0.60 1.50 0 -4 -9 -1.50 1.80 1 -4 9 4.20 2.00 -1 -4 -9 3.30 1.30 -1 -4 -9 2.00 1.40 -1 4 -9 0.90 1.60 1 4 9 7.90 2.40 -2 -4 -9 7.60 1.50 -2 -4 -9 7.20 1.30 -2 -4 -9 7.10 1.40 2 -4 9 5.50 1.80 -2 4 -9 7.00 2.30 2 4 9 5.50 1.80 4 -5 -9 4.60 1.00 -4 -5 9 3.30 1.50 4 5 -9 6.50 1.70 4 5 -9 8.60 1.70 3 -5 -9 5.60 2.30 3 -5 -9 0.50 1.30 -3 -5 9 3.10 1.90 -2 -5 9 16.10 2.80 2 -5 -9 20.60 3.20 2 -5 -9 13.90 2.40 2 5 -9 22.00 3.70 1 -5 -9 5.10 2.00 -1 -5 9 2.40 3.90 1 -5 -9 5.20 1.40 0 -5 -9 20.30 2.30 0 -5 9 20.00 3.50 0 -5 -9 20.40 2.60 0 -5 -9 29.10 5.00 -1 -5 -9 9.80 2.10 1 -5 9 12.80 2.40 -1 -5 -9 11.90 1.50 -1 -5 -9 13.70 2.10 -1 5 -9 11.30 2.30 -2 -5 -9 38.50 2.70 -2 -5 -9 35.50 2.50 2 -5 9 29.90 3.30 -2 -5 -9 34.80 2.60 -3 -6 9 -0.40 1.60 -2 -6 9 -0.40 1.90 1 -6 -9 5.80 2.10 1 -6 -9 8.20 1.50 0 -6 -9 69.59 4.50 0 -6 -9 69.79 4.50 0 6 -9 61.09 4.40 -4 0 10 3.70 2.10 -4 0 10 1.60 1.60 4 0 -10 2.30 1.20 3 0 -10 25.60 5.20 -3 0 10 28.10 3.00 3 0 -10 28.00 2.30 3 0 -10 19.50 2.40 -3 0 10 20.60 3.10 2 0 -10 33.20 3.50 -2 0 10 36.10 4.10 2 0 -10 31.50 2.90 1 0 -10 2.00 1.10 1 0 -10 1.70 1.70 -1 0 10 0.80 1.70 1 0 -10 3.20 1.40 0 0 -10 70.19 4.80 0 0 -10 60.29 4.90 0 0 -10 68.09 4.50 1 0 10 7.00 1.60 1 0 10 12.60 2.40 -1 0 -10 7.10 1.80 -1 0 -10 11.00 2.20 -2 0 -10 4.30 1.10 2 0 10 4.90 2.10 2 0 10 5.50 2.40 -4 -1 10 1.80 1.40 -4 -1 10 4.30 1.70 4 -1 -10 3.50 1.00 4 -1 -10 1.70 1.30 -4 1 10 2.60 1.70 -4 1 10 5.60 1.90 4 1 -10 3.00 1.30 4 1 -10 3.90 1.10 3 -1 -10 5.80 1.50 3 -1 -10 3.40 2.70 -3 -1 10 3.70 1.60 -3 -1 10 6.80 1.80 3 -1 -10 4.80 1.20 3 1 -10 3.40 1.30 3 1 -10 6.10 1.30 -3 1 10 1.80 3.00 3 1 -10 4.70 2.80 -3 1 10 5.00 1.80 2 -1 -10 5.00 1.40 -2 -1 10 2.60 2.00 2 -1 -10 8.60 2.00 2 1 -10 6.40 1.80 2 1 -10 7.50 1.40 2 1 -10 4.40 1.50 -2 1 10 6.30 1.90 1 -1 -10 6.90 1.40 1 -1 -10 11.20 2.10 -1 -1 10 8.20 1.90 1 -1 -10 8.10 1.70 1 1 -10 7.80 1.60 0 -1 -10 9.50 1.70 0 -1 -10 8.90 1.70 0 -1 -10 10.70 2.70 0 1 -10 8.40 1.80 0 1 -10 7.20 2.50 -1 -1 -10 68.99 4.50 1 -1 10 55.89 4.80 1 -1 10 74.19 5.20 -1 1 -10 67.89 4.40 1 1 10 71.39 6.10 1 1 10 56.79 4.80 -2 -1 -10 6.70 1.30 2 -1 10 2.70 1.90 -2 -1 -10 4.40 1.20 -2 1 -10 6.50 1.40 -2 1 -10 4.10 1.20 2 1 10 2.20 1.70 4 -2 -10 129.99 7.70 -4 -2 10 125.49 8.00 -3 -2 10 23.20 3.20 3 -2 -10 26.80 2.60 3 -2 -10 31.20 2.60 3 2 -10 26.60 4.00 3 2 -10 24.50 2.40 2 -2 -10 69.79 4.50 2 -2 -10 57.99 5.00 -2 -2 10 74.89 5.10 2 -2 -10 69.19 4.50 2 2 -10 63.49 4.80 2 2 -10 63.19 4.40 -2 2 10 57.59 5.20 1 -2 -10 16.30 2.60 -1 -2 10 22.50 3.80 1 -2 -10 15.00 2.10 1 -2 -10 16.10 2.30 1 2 -10 17.30 2.40 0 -2 -10 33.80 3.70 0 -2 -10 38.50 2.70 0 2 -10 39.00 3.50 0 2 -10 30.10 4.10 0 2 -10 34.00 3.00 0 2 10 26.00 3.50 -1 -2 -10 0.30 0.90 -1 -2 -10 -0.50 1.80 1 -2 10 -2.00 2.00 -1 -2 -10 1.60 1.20 -1 2 -10 2.20 1.30 -1 2 -10 0.40 1.20 1 2 10 -0.60 1.40 -3 -3 10 65.69 5.30 3 3 -10 63.79 4.70 2 -3 -10 22.10 3.50 -2 -3 10 14.90 3.30 2 -3 -10 19.80 2.00 2 -3 -10 19.20 2.40 2 3 -10 15.60 2.90 2 3 -10 15.10 2.40 -1 -3 10 136.89 9.20 1 -3 -10 158.38 9.00 1 -3 -10 157.08 8.80 1 3 -10 136.19 8.80 0 -3 -10 58.69 3.90 0 -3 10 49.10 5.10 0 -3 -10 47.60 6.80 0 3 -10 51.59 3.80 -1 -3 -10 7.80 1.20 -1 -3 -10 5.40 1.60 1 -3 10 1.90 2.80 -1 3 -10 6.20 1.40 -1 3 -10 7.30 1.40 2 -4 -10 7.60 1.50 2 -4 -10 6.70 1.50 1 -4 -10 168.68 9.50 1 -4 -10 159.28 9.50 1 4 -10 147.29 9.60 0 -4 -10 72.39 4.40 0 -4 10 62.39 4.90 0 4 -10 62.69 4.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 7285 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0.77623(17) 0.60966(13) 0.46266(14) 0.0321(3) Uani 1 1 d . . . . . H1 H 0.890(2) 0.5944(16) 0.5380(18) 0.039 Uiso 1 1 d . U . . . C2 C 0.60005(16) 0.58619(12) 0.53231(14) 0.0294(3) Uani 1 1 d . . . . . H2 H 0.5895(19) 0.6595(16) 0.6105(17) 0.035 Uiso 1 1 d . U . . . C3 C 0.42282(17) 0.56909(13) 0.40943(14) 0.0312(3) Uani 1 1 d . . . . . H3 H 0.321(2) 0.6300(16) 0.4205(16) 0.037 Uiso 1 1 d . U . . . C4 C 0.46062(18) 0.57779(13) 0.24713(15) 0.0363(3) Uani 1 1 d . . . . . C5 C 0.6475(2) 0.52477(16) 0.21304(15) 0.0411(3) Uani 1 1 d . . . . . H5A H 0.625(2) 0.4288(19) 0.1644(19) 0.049 Uiso 1 1 d . U . . . H5B H 0.692(2) 0.5876(19) 0.1332(19) 0.049 Uiso 1 1 d . U . . . C6 C 0.9445(2) 0.8003(2) 0.3707(2) 0.0510(4) Uani 1 1 d . . . . . H6A H 1.037(3) 0.792(2) 0.460(3) 0.077 Uiso 1 1 d . U . . . H6B H 0.984(3) 0.743(2) 0.289(3) 0.077 Uiso 1 1 d . U . . . H6C H 0.925(3) 0.898(3) 0.340(2) 0.077 Uiso 1 1 d . U . . . O1 O 0.76929(12) 0.74992(9) 0.40730(11) 0.0365(3) Uani 1 1 d . . . . . O2 O 0.34596(15) 0.62367(13) 0.14386(12) 0.0573(3) Uani 1 1 d . . . . . O3 O 0.78928(13) 0.50866(10) 0.34478(10) 0.0392(3) Uani 1 1 d . . . . . 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 0.0300(6) 0.0340(6) 0.0319(6) -0.0003(5) 0.0035(5) 0.0039(5) C2 0.0320(6) 0.0271(6) 0.0293(6) -0.0015(5) 0.0050(5) 0.0033(4) C3 0.0293(6) 0.0286(6) 0.0353(7) 0.0032(5) 0.0038(5) 0.0069(5) C4 0.0400(7) 0.0324(6) 0.0343(6) 0.0053(5) -0.0012(5) -0.0040(5) C5 0.0518(8) 0.0423(7) 0.0298(7) -0.0033(6) 0.0085(6) 0.0019(6) C6 0.0352(7) 0.0601(10) 0.0587(10) 0.0079(8) 0.0101(7) -0.0098(7) O1 0.0309(5) 0.0349(5) 0.0443(5) 0.0025(4) 0.0080(4) -0.0022(3) O2 0.0513(6) 0.0722(8) 0.0437(6) 0.0215(5) -0.0077(5) -0.0008(5) O3 0.0413(5) 0.0414(5) 0.0360(5) -0.0026(4) 0.0089(4) 0.0134(4) 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 O1 C1 O3 112.05(10) . . ? O1 C1 C2 106.93(9) . . ? O3 C1 C2 110.69(10) . . ? O1 C1 H1 110.8(9) . . ? O3 C1 H1 104.8(9) . . ? C2 C1 H1 111.7(9) . . ? C1 C2 C3 112.61(10) . . ? C1 C2 C3 114.04(10) . 3_666 ? C3 C2 C3 90.94(9) . 3_666 ? C1 C2 H2 110.0(8) . . ? C3 C2 H2 114.7(8) . . ? C3 C2 H2 113.5(8) 3_666 . ? C4 C3 C2 114.32(10) . . ? C4 C3 C2 114.08(10) . 3_666 ? C2 C3 C2 89.06(9) . 3_666 ? C4 C3 H3 108.7(9) . . ? C2 C3 H3 115.7(9) . . ? C2 C3 H3 114.1(9) 3_666 . ? O2 C4 C3 122.36(12) . . ? O2 C4 C5 119.66(13) . . ? C3 C4 C5 117.98(11) . . ? O3 C5 C4 114.90(11) . . ? O3 C5 H5A 107.4(9) . . ? C4 C5 H5A 107.2(10) . . ? O3 C5 H5B 111.4(9) . . ? C4 C5 H5B 109.5(9) . . ? H5A C5 H5B 106.0(14) . . ? O1 C6 H6A 108.3(13) . . ? O1 C6 H6B 110.3(13) . . ? H6A C6 H6B 108.9(18) . . ? O1 C6 H6C 106.3(13) . . ? H6A C6 H6C 111.6(18) . . ? H6B C6 H6C 111.4(18) . . ? C1 O1 C6 113.76(11) . . ? C1 O3 C5 113.84(9) . . ? 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 1.4024(15) . ? C1 O3 1.4197(15) . ? C1 C2 1.5056(17) . ? C1 H1 0.982(15) . ? C2 C3 1.5508(16) . ? C2 C3 1.5623(17) 3_666 ? C2 H2 0.984(15) . ? C3 C4 1.4975(19) . ? C3 H3 0.946(15) . ? C4 O2 1.2109(16) . ? C4 C5 1.506(2) . ? C5 O3 1.4325(17) . ? C5 H5A 1.000(18) . ? C5 H5B 1.007(18) . ? C6 O1 1.4279(17) . ? C6 H6A 0.95(2) . ? C6 H6B 0.98(2) . ? C6 H6C 0.97(2) . ?