#------------------------------------------------------------------------------ #$Date: 2019-12-21 03:45:16 +0200 (Sat, 21 Dec 2019) $ #$Revision: 245464 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/56/7125678.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_7125678 loop_ _publ_author_name 'Peng, Haiyun' 'Wan, Yinbo' 'Zhang, Yu' 'Deng, Guisheng' _publ_section_title ; Synthesis of 2-Alkenylfurans via Ag(I)-Catalyzed Tandem Cycliza-tion/Cross-Coupling Reaction of Enynones with Iodonium Ylides ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C9CC08561K _journal_year 2020 _chemical_formula_moiety 'C21 H20 O7' _chemical_formula_sum 'C21 H20 O7' _chemical_formula_weight 384.37 _space_group_crystal_system tetragonal _space_group_IT_number 88 _space_group_name_Hall '-I 4ad' _space_group_name_H-M_alt 'I 41/a :2' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2019-07-10 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-09-12 deposited with the CCDC. 2019-12-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 12.1107(2) _cell_length_b 12.1107(2) _cell_length_c 52.4973(14) _cell_measurement_reflns_used 27012 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 71.2550 _cell_measurement_theta_min 3.9090 _cell_volume 7699.7(3) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.0697 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -30.00 54.00 1.00 1.00 -- 34.86 -38.00 0.00 84 2 \w 1.00 72.00 1.00 1.00 -- 34.86 -99.00 -60.00 71 3 \w 13.00 73.00 1.00 1.00 -- 34.86 -99.00-180.00 60 4 \w 36.00 106.00 1.00 10.00 -- 105.25 -94.00-150.00 70 5 \w 43.00 129.00 1.00 10.00 -- 105.25 -77.00 -90.00 86 6 \w 88.00 116.00 1.00 10.00 -- 105.25-111.00 0.00 28 7 \w 81.00 107.00 1.00 10.00 -- 105.25 -94.00 120.00 26 8 \w 43.00 68.00 1.00 10.00 -- 105.25-111.00 0.00 25 9 \w 36.00 106.00 1.00 10.00 -- 105.25 -94.00 60.00 70 10 \w 39.00 123.00 1.00 10.00 -- 105.25 -61.00 60.00 84 11 \w 84.00 175.00 1.00 10.00 -- 105.25 30.00 -30.00 91 12 \w 147.00 172.00 1.00 10.00 -- 105.25 61.00 -30.00 25 13 \w 125.00 173.00 1.00 10.00 -- 105.25 77.00 30.00 48 14 \w 129.00 173.00 1.00 10.00 -- 105.25 77.00 60.00 44 15 \w 114.00 173.00 1.00 10.00 -- 105.25 77.00 0.00 59 16 \w 121.00 168.00 1.00 10.00 -- 105.25 61.00 -60.00 47 17 \w 148.00 173.00 1.00 10.00 -- 105.25 77.00-150.00 25 18 \w 124.00 166.00 1.00 10.00 -- 105.25 61.00-180.00 42 19 \w 125.00 161.00 1.00 10.00 -- 105.25 77.00 -90.00 36 20 \w 87.00 113.00 1.00 10.00 -- 105.25 61.00 -30.00 26 21 \w 87.00 112.00 1.00 10.00 -- 105.25 61.00 0.00 25 22 \w 87.00 112.00 1.00 10.00 -- 105.25 61.00 30.00 25 23 \w 87.00 112.00 1.00 10.00 -- 105.25 61.00 60.00 25 24 \w 87.00 172.00 1.00 10.00 -- 105.25 61.00 90.00 85 25 \w 112.00 173.00 1.00 10.00 -- 105.25 77.00 120.00 61 26 \w 116.00 167.00 1.00 10.00 -- 105.25 77.00 150.00 51 27 \w 87.00 113.00 1.00 10.00 -- 105.25 61.00 150.00 26 28 \w 87.00 112.00 1.00 10.00 -- 105.25 61.00 120.00 25 29 \w 84.00 129.00 1.00 10.00 -- 105.25 30.00 90.00 45 30 \w 84.00 109.00 1.00 10.00 -- 105.25 30.00 60.00 25 31 \w 84.00 115.00 1.00 10.00 -- 105.25 30.00 30.00 31 32 \w 79.00 104.00 1.00 10.00 -- 105.25 77.00 120.00 25 33 \w 79.00 104.00 1.00 10.00 -- 105.25 77.00 90.00 25 34 \w 79.00 104.00 1.00 10.00 -- 105.25 77.00 60.00 25 35 \w 79.00 104.00 1.00 10.00 -- 105.25 77.00 30.00 25 36 \w 79.00 104.00 1.00 10.00 -- 105.25 77.00 0.00 25 37 \w 79.00 104.00 1.00 10.00 -- 105.25 77.00 -30.00 25 38 \w 87.00 115.00 1.00 10.00 -- 105.25 61.00 -60.00 28 39 \w 87.00 113.00 1.00 10.00 -- 105.25 61.00 -90.00 26 40 \w 87.00 172.00 1.00 10.00 -- 105.25 61.00-120.00 85 41 \w 87.00 160.00 1.00 10.00 -- 105.25 61.00-150.00 73 42 \w 84.00 119.00 1.00 10.00 -- 105.25 30.00-180.00 35 43 \w 87.00 121.00 1.00 10.00 -- 105.25 61.00-180.00 34 44 \w 79.00 104.00 1.00 10.00 -- 105.25 77.00 -90.00 25 45 \w 79.00 104.00 1.00 10.00 -- 105.25 77.00 -60.00 25 46 \w 79.00 104.00 1.00 10.00 -- 105.25 77.00-120.00 25 47 \w 79.00 104.00 1.00 10.00 -- 105.25 77.00-150.00 25 48 \w 79.00 104.00 1.00 10.00 -- 105.25 77.00-180.00 25 49 \w 85.00 112.00 1.00 10.00 -- 105.25 30.00 -60.00 27 50 \w 51.00 89.00 1.00 1.00 -- 34.86 57.00-180.00 38 51 \w 56.00 100.00 1.00 1.00 -- 34.86 77.00 -90.00 44 52 \w 51.00 77.00 1.00 1.00 -- 34.86 77.00 -60.00 26 53 \w 18.00 45.00 1.00 1.00 -- 34.86 57.00-180.00 27 54 \w 8.00 101.00 1.00 1.00 -- 34.86 77.00-150.00 93 55 \w 10.00 100.00 1.00 1.00 -- 34.86 77.00 0.00 90 56 \w 68.00 99.00 1.00 1.00 -- 34.86 77.00 60.00 31 57 \w 79.00 104.00 1.00 10.00 -- 105.25 77.00 150.00 25 58 \w 84.00 115.00 1.00 10.00 -- 105.25 30.00 150.00 31 59 \w 20.00 102.00 1.00 1.00 -- 34.86 57.00 120.00 82 60 \w 10.00 56.00 1.00 1.00 -- 34.86 77.00 60.00 46 61 \w 8.00 44.00 1.00 1.00 -- 34.86 77.00 -60.00 36 62 \w 8.00 45.00 1.00 1.00 -- 34.86 77.00 -90.00 37 63 \w -32.00 36.00 1.00 1.00 -- 34.86 -57.00-150.00 68 64 \w -22.00 24.00 1.00 1.00 -- 34.86 -77.00 0.00 46 65 \w 30.00 83.00 1.00 1.00 -- 34.86-125.00 90.00 53 66 \w -51.00 25.00 1.00 1.00 -- -34.86 57.00 150.00 76 67 \w -2.00 24.00 1.00 1.00 -- 34.86 95.00 114.47 26 68 \w -61.00 -10.00 1.00 1.00 -- -34.86 -19.00 60.00 51 69 \w -63.00 -16.00 1.00 1.00 -- -34.86 -38.00 -30.00 47 70 \w -100.00 -74.00 1.00 1.00 -- -34.86 -19.00 60.00 26 71 \w -103.00 -78.00 1.00 1.00 -- -34.86 -38.00 -30.00 25 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, EosS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0371298000 _diffrn_orient_matrix_UB_12 0.1031432000 _diffrn_orient_matrix_UB_13 -0.0149239000 _diffrn_orient_matrix_UB_21 0.1170089000 _diffrn_orient_matrix_UB_22 0.0118156000 _diffrn_orient_matrix_UB_23 -0.0111670000 _diffrn_orient_matrix_UB_31 -0.0331497000 _diffrn_orient_matrix_UB_32 -0.0735220000 _diffrn_orient_matrix_UB_33 -0.0226780000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0476 _diffrn_reflns_av_unetI/netI 0.0161 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 62 _diffrn_reflns_limit_l_min -62 _diffrn_reflns_number 52528 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 66.580 _diffrn_reflns_theta_max 66.580 _diffrn_reflns_theta_min 3.367 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.837 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.17419 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.326 _exptl_crystal_description block _exptl_crystal_F_000 3232 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.210 _refine_diff_density_min -0.281 _refine_diff_density_rms 0.060 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 258 _refine_ls_number_reflns 3419 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.069 _refine_ls_R_factor_all 0.0450 _refine_ls_R_factor_gt 0.0431 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+2.3392P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1102 _refine_ls_wR_factor_ref 0.1122 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3204 _reflns_number_total 3419 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9cc08561k2.cif _cod_data_source_block exp_788 _cod_original_sg_symbol_H-M 'I 41/a' _cod_database_code 7125678 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula 'C100 H100 O7' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.921 _shelx_estimated_absorpt_t_min 0.787 _reflns_odcompleteness_completeness 99.97 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.49 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C7(H7), C11(H11), C12(H12), C14(H14), C15(H15) 2.b Idealised Me refined as rotating group: C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B, H20C), C21(H21A,H21B,H21C) ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 5.326 _oxdiff_exptl_absorpt_empirical_full_min 0.577 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 O1 O 0.71182(12) 0.56599(9) 0.35604(2) 0.0708(4) Uani 1 1 d . O2 O 0.68587(10) 0.61193(8) 0.31627(2) 0.0551(3) Uani 1 1 d . O3 O 0.67565(10) 0.48505(8) 0.28292(2) 0.0579(3) Uani 1 1 d . O4 O 0.65742(10) 0.30964(9) 0.29211(2) 0.0667(3) Uani 1 1 d . O5 O 0.86436(8) 0.24575(8) 0.30292(2) 0.0484(2) Uani 1 1 d . O6 O 0.89677(14) -0.09976(11) 0.29882(3) 0.0889(4) Uani 1 1 d . O7 O 0.80259(10) 0.34677(11) 0.44631(2) 0.0675(3) Uani 1 1 d . C1 C 0.71099(12) 0.53577(11) 0.33432(3) 0.0483(3) Uani 1 1 d . C2 C 0.71473(13) 0.59215(11) 0.29026(3) 0.0512(3) Uani 1 1 d . C3 C 0.68979(12) 0.39855(11) 0.29891(3) 0.0493(3) Uani 1 1 d . C4 C 0.73352(11) 0.42345(11) 0.32462(2) 0.0441(3) Uani 1 1 d . C5 C 0.78598(10) 0.34488(10) 0.33910(2) 0.0414(3) Uani 1 1 d . C6 C 0.83559(10) 0.24724(11) 0.32841(2) 0.0410(3) Uani 1 1 d . C7 C 0.85055(10) 0.14493(10) 0.33830(2) 0.0409(3) Uani 1 1 d . H7 H 0.840776 0.124490 0.355229 0.049 Uiso 1 1 calc R C8 C 0.88392(11) 0.07467(11) 0.31804(3) 0.0448(3) Uani 1 1 d . C9 C 0.89128(11) 0.14045(12) 0.29698(3) 0.0479(3) Uani 1 1 d . C10 C 0.79043(10) 0.34922(10) 0.36733(2) 0.0407(3) Uani 1 1 d . C11 C 0.88943(11) 0.34811(13) 0.38066(3) 0.0510(3) Uani 1 1 d . H11 H 0.955850 0.346847 0.371778 0.061 Uiso 1 1 calc R C12 C 0.89039(12) 0.34885(14) 0.40692(3) 0.0566(4) Uani 1 1 d . H12 H 0.957339 0.351068 0.415584 0.068 Uiso 1 1 calc R C13 C 0.79208(12) 0.34630(11) 0.42053(2) 0.0476(3) Uani 1 1 d . C14 C 0.69273(11) 0.34384(11) 0.40756(3) 0.0460(3) Uani 1 1 d . H14 H 0.626484 0.339833 0.416472 0.055 Uiso 1 1 calc R C15 C 0.69267(11) 0.34738(11) 0.38120(2) 0.0445(3) Uani 1 1 d . H15 H 0.625632 0.348560 0.372563 0.053 Uiso 1 1 calc R C16 C 0.64846(17) 0.67401(14) 0.27485(3) 0.0724(5) Uani 1 1 d . H16A H 0.571398 0.665233 0.278619 0.109 Uiso 1 1 calc GR H16B H 0.660715 0.661141 0.257025 0.109 Uiso 1 1 calc GR H16C H 0.671163 0.747688 0.279100 0.109 Uiso 1 1 calc GR C17 C 0.83739(16) 0.60136(16) 0.28663(4) 0.0727(5) Uani 1 1 d . H17A H 0.861598 0.673362 0.291854 0.109 Uiso 1 1 calc GR H17B H 0.855127 0.590347 0.268990 0.109 Uiso 1 1 calc GR H17C H 0.873851 0.546244 0.296731 0.109 Uiso 1 1 calc GR C18 C 0.89785(13) -0.04690(13) 0.31846(3) 0.0602(4) Uani 1 1 d . C19 C 0.9120(2) -0.10126(16) 0.34361(4) 0.0953(7) Uani 1 1 d . H19A H 0.905251 -0.179783 0.341640 0.143 Uiso 1 1 calc GR H19B H 0.856169 -0.075249 0.355130 0.143 Uiso 1 1 calc GR H19C H 0.983635 -0.083897 0.350326 0.143 Uiso 1 1 calc GR C20 C 0.92329(17) 0.11935(16) 0.27021(3) 0.0713(5) Uani 1 1 d . H20A H 0.880986 0.166142 0.259136 0.107 Uiso 1 1 calc GR H20B H 0.909171 0.043435 0.266075 0.107 Uiso 1 1 calc GR H20C H 1.000480 0.134787 0.268053 0.107 Uiso 1 1 calc GR C21 C 0.70531(16) 0.35532(15) 0.46148(3) 0.0673(4) Uani 1 1 d . H21A H 0.665450 0.420803 0.456831 0.101 Uiso 1 1 calc GR H21B H 0.725437 0.359174 0.479149 0.101 Uiso 1 1 calc GR H21C H 0.659542 0.291743 0.458688 0.101 Uiso 1 1 calc GR loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.1168(10) 0.0536(6) 0.0420(6) -0.0057(4) 0.0061(6) 0.0136(6) O2 0.0775(7) 0.0436(5) 0.0443(5) 0.0014(4) 0.0076(5) 0.0151(5) O3 0.0790(7) 0.0484(5) 0.0464(5) 0.0013(4) -0.0166(5) 0.0035(5) O4 0.0848(8) 0.0466(6) 0.0686(7) -0.0058(5) -0.0283(6) -0.0012(5) O5 0.0589(6) 0.0510(5) 0.0354(5) 0.0015(4) 0.0040(4) 0.0041(4) O6 0.1141(12) 0.0587(7) 0.0940(10) -0.0249(7) 0.0171(8) 0.0019(7) O7 0.0675(7) 0.0965(9) 0.0386(5) 0.0005(5) -0.0031(5) 0.0090(6) C1 0.0588(8) 0.0458(7) 0.0403(7) -0.0005(5) 0.0039(6) 0.0061(6) C2 0.0672(9) 0.0453(7) 0.0411(7) -0.0006(5) 0.0030(6) 0.0049(6) C3 0.0549(8) 0.0446(7) 0.0484(7) -0.0012(6) -0.0090(6) 0.0058(6) C4 0.0495(7) 0.0427(7) 0.0400(6) -0.0011(5) -0.0013(5) 0.0021(5) C5 0.0409(6) 0.0423(6) 0.0410(7) -0.0003(5) 0.0007(5) -0.0008(5) C6 0.0433(6) 0.0468(7) 0.0329(6) -0.0009(5) 0.0009(5) 0.0019(5) C7 0.0388(6) 0.0464(7) 0.0374(6) 0.0013(5) 0.0004(5) 0.0034(5) C8 0.0408(6) 0.0466(7) 0.0472(7) -0.0040(5) 0.0016(5) 0.0024(5) C9 0.0480(7) 0.0532(7) 0.0424(7) -0.0084(6) 0.0009(5) 0.0019(6) C10 0.0432(6) 0.0395(6) 0.0394(6) -0.0008(5) 0.0002(5) 0.0034(5) C11 0.0394(7) 0.0666(9) 0.0471(7) -0.0044(6) 0.0024(5) 0.0034(6) C12 0.0443(7) 0.0782(10) 0.0474(8) -0.0047(7) -0.0081(6) 0.0035(7) C13 0.0549(8) 0.0495(7) 0.0384(7) 0.0000(5) -0.0019(5) 0.0058(6) C14 0.0447(7) 0.0477(7) 0.0455(7) 0.0032(5) 0.0056(5) 0.0033(5) C15 0.0395(6) 0.0499(7) 0.0442(7) 0.0020(5) -0.0028(5) 0.0030(5) C16 0.1017(14) 0.0573(9) 0.0581(9) 0.0152(7) -0.0017(9) 0.0142(9) C17 0.0730(11) 0.0751(11) 0.0699(11) -0.0011(9) 0.0138(8) -0.0032(9) C18 0.0557(8) 0.0497(8) 0.0753(11) -0.0074(7) 0.0136(7) 0.0048(6) C19 0.131(2) 0.0571(10) 0.0975(15) 0.0151(10) 0.0207(14) 0.0310(11) C20 0.0932(13) 0.0788(11) 0.0421(8) -0.0129(7) 0.0068(8) 0.0030(9) C21 0.0873(12) 0.0726(10) 0.0420(8) 0.0028(7) 0.0115(7) 0.0063(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 O2 C2 119.88(10) C3 O3 C2 119.47(11) C9 O5 C6 107.23(10) C13 O7 C21 118.63(12) O1 C1 O2 117.32(13) O1 C1 C4 127.43(13) O2 C1 C4 115.25(11) O2 C2 O3 109.12(11) O2 C2 C16 105.77(12) O2 C2 C17 110.52(13) O3 C2 C16 105.93(13) O3 C2 C17 111.08(13) C17 C2 C16 114.13(15) O3 C3 C4 116.94(12) O4 C3 O3 117.95(13) O4 C3 C4 124.79(13) C1 C4 C3 115.81(11) C5 C4 C1 122.16(12) C5 C4 C3 121.93(12) C4 C5 C6 123.09(12) C4 C5 C10 123.03(11) C6 C5 C10 113.77(11) O5 C6 C5 119.53(11) C7 C6 O5 108.96(11) C7 C6 C5 131.08(11) C6 C7 C8 107.38(11) C7 C8 C18 128.03(13) C9 C8 C7 105.98(12) C9 C8 C18 125.74(13) O5 C9 C8 110.34(11) O5 C9 C20 116.41(13) C8 C9 C20 133.25(14) C11 C10 C5 122.31(12) C11 C10 C15 118.13(12) C15 C10 C5 119.44(11) C12 C11 C10 120.75(13) C11 C12 C13 120.46(13) O7 C13 C12 115.57(13) O7 C13 C14 124.87(13) C14 C13 C12 119.55(12) C13 C14 C15 119.47(12) C14 C15 C10 121.57(12) O6 C18 C8 120.67(17) O6 C18 C19 121.51(17) C8 C18 C19 117.82(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.1977(17) O2 C1 1.3569(17) O2 C2 1.4297(17) O3 C2 1.4334(18) O3 C3 1.3532(17) O4 C3 1.2002(18) O5 C6 1.3829(15) O5 C9 1.3527(17) O6 C18 1.214(2) O7 C13 1.3595(17) O7 C21 1.426(2) C1 C4 1.4779(18) C2 C16 1.510(2) C2 C17 1.502(2) C3 C4 1.4809(18) C4 C5 1.3737(18) C5 C6 1.4402(17) C5 C10 1.4839(17) C6 C7 1.3556(18) C7 C8 1.4209(18) C8 C9 1.365(2) C8 C18 1.482(2) C9 C20 1.4802(19) C10 C11 1.3883(19) C10 C15 1.3900(18) C11 C12 1.379(2) C12 C13 1.389(2) C13 C14 1.383(2) C14 C15 1.3846(19) C18 C19 1.485(3)