# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Xiaopeng Chen' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; 'Hongbo Wang' '' '' 'Jinwu Feng' '' '' 'Yanguang Wang' '' '' 'Ping Lu ' '' '' _journal_coeditor_code ? _journal_date_accepted ? _journal_date_from_coeditor ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _publ_contact_author_address Chemistry _publ_contact_author_email pinglu@zju.edu.cn _publ_contact_author_fax (+86)571-87952543 _publ_contact_author_phone (+86)571-87952543 #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Ping Lu' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; # Attachment '1-hydroxy-8,8-dimethyl-8H-phenaleno[1,2-c]furan-7,10-dione.cif' data_General _database_code_depnum_ccdc_archive 'CCDC 712668' _audit_creation_date 2008-06-26 _audit_creation_method 'by CrystalStructure 3.7.0' _audit_update_record ? _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; Jianming Gu and Xiurong Wu ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku/MSC and Rigaku Corporation. (2004). CrystalStructure 3.7.0. Single Crystal Structure Analysis Software. Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209. Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan. Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996) CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C17 H12 O4 ' _chemical_formula_moiety 'C17 H12 O4 ' _chemical_formula_weight 280.28 _chemical_melting_point 505.95-508.35 #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2+Z 3 +X,1/2-Y,+Z 4 1/2-X,-Y,1/2+Z 5 -X,-Y,-Z 6 1/2+X,1/2-Y,1/2-Z 7 -X,1/2+Y,-Z 8 1/2+X,+Y,1/2-Z #------------------------------------------------------------------------------ _cell_length_a 19.8142(12) _cell_length_b 6.9536(4) _cell_length_c 19.0019(12) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 2618.1(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 15045 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.4 _cell_measurement_temperature 296(1) #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.03 _exptl_crystal_density_diffrn 1.422 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1168.00 _exptl_absorpt_coefficient_mu 0.102 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.958 _exptl_absorpt_correction_T_max 0.997 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 39855 _diffrn_reflns_av_R_equivalents 0.139 _diffrn_reflns_theta_max 27.43 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.43 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3225 _reflns_number_gt 1351 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0359 _refine_ls_wR_factor_ref 0.0906 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3225 _refine_ls_number_parameters 259 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0001Fo^2^ + 0.2380\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.46 _refine_diff_density_min -0.57 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O11 O 0.52167(12) 0.2500 0.45184(12) 0.0677(10) Uani 1.00 2 d S . . O12 O 0.44660(12) 0.2500 0.36593(13) 0.0761(10) Uani 1.00 2 d S . . O13 O 0.45700(12) 0.250000(10) 0.23147(13) 0.0727(10) Uani 1.00 2 d S . . O14 O 0.73690(12) 0.2500 0.40591(12) 0.0713(9) Uani 1.00 2 d S . . O21 O 0.37094(12) 0.7500 0.20509(16) 0.0744(10) Uani 1.00 2 d S . . O22 O 0.41213(12) 0.7500 0.31352(14) 0.0893(11) Uani 1.00 2 d S . . O23 O 0.53371(12) 0.750000(10) 0.36208(12) 0.0783(10) Uani 1.00 2 d S . . O24 O 0.50425(14) 0.7500 0.02268(12) 0.0870(11) Uani 1.00 2 d S . . C1 C 0.5058(2) 0.2500 0.3837(2) 0.0590(14) Uani 1.00 2 d S . . C2 C 0.56749(18) 0.2500 0.34024(19) 0.0459(12) Uani 1.00 2 d S . . C3 C 0.57479(18) 0.2500 0.26485(19) 0.0429(12) Uani 1.00 2 d S . . C4 C 0.5229(2) 0.2500 0.2160(2) 0.0534(13) Uani 1.00 2 d S . . C5 C 0.5369(2) 0.250000(10) 0.1433(2) 0.0598(15) Uani 1.00 2 d S . . C6 C 0.6010(2) 0.250000(10) 0.1197(2) 0.0613(14) Uani 1.00 2 d S . . C7 C 0.6562(2) 0.2500 0.1665(2) 0.0530(13) Uani 1.00 2 d S . . C8 C 0.7229(2) 0.250000(10) 0.1419(2) 0.0695(15) Uani 1.00 2 d S . . C9 C 0.7766(2) 0.250000(10) 0.1883(2) 0.0747(16) Uani 1.00 2 d S . . C10 C 0.7648(2) 0.250000(10) 0.2597(2) 0.0613(14) Uani 1.00 2 d S . . C11 C 0.69943(19) 0.2500 0.28655(19) 0.0475(12) Uani 1.00 2 d S . . C12 C 0.64335(19) 0.2500 0.23987(18) 0.0450(12) Uani 1.00 2 d S . . C13 C 0.68960(18) 0.2500 0.3630(2) 0.0525(13) Uani 1.00 2 d S . . C14 C 0.61983(18) 0.2500 0.38582(18) 0.0443(11) Uani 1.00 2 d S . . C15 C 0.59590(19) 0.2500 0.46099(19) 0.0550(14) Uani 1.00 2 d S . . C16 C 0.61414(12) 0.4327(3) 0.50054(12) 0.0715(9) Uani 1.00 1 d . . . C21 C 0.4224(2) 0.7500 0.2499(2) 0.0645(15) Uani 1.00 2 d S . . C22 C 0.48723(19) 0.7500 0.2110(2) 0.0490(12) Uani 1.00 2 d S . . C23 C 0.55605(19) 0.7500 0.23640(19) 0.0441(12) Uani 1.00 2 d S . . C24 C 0.5762(2) 0.7500 0.3053(2) 0.0591(14) Uani 1.00 2 d S . . C25 C 0.6445(2) 0.750000(10) 0.3243(2) 0.0642(15) Uani 1.00 2 d S . . C26 C 0.6928(2) 0.750000(10) 0.2741(2) 0.0634(15) Uani 1.00 2 d S . . C27 C 0.6761(2) 0.7500 0.2020(2) 0.0568(14) Uani 1.00 2 d S . . C28 C 0.7266(2) 0.750000(10) 0.1506(2) 0.0728(16) Uani 1.00 2 d S . . C29 C 0.7089(2) 0.750000(10) 0.0802(2) 0.0762(17) Uani 1.00 2 d S . . C30 C 0.6421(2) 0.750000(10) 0.0612(2) 0.0645(14) Uani 1.00 2 d S . . C31 C 0.5905(2) 0.7500 0.1100(2) 0.0528(13) Uani 1.00 2 d S . . C32 C 0.60650(19) 0.7500 0.1826(2) 0.0473(12) Uani 1.00 2 d S . . C33 C 0.5202(2) 0.7500 0.0858(2) 0.0598(14) Uani 1.00 2 d S . . C34 C 0.47036(18) 0.7500 0.1422(2) 0.0495(13) Uani 1.00 2 d S . . C35 C 0.3959(2) 0.7500 0.1308(2) 0.0608(14) Uani 1.00 2 d S . . C36 C 0.36982(12) 0.5687(3) 0.09652(13) 0.0814(10) Uani 1.00 1 d . . . H5 H 0.5014 0.2500 0.1112 0.072 Uiso 1.00 2 c R . . H6 H 0.6090 0.2500 0.0714 0.074 Uiso 1.00 2 c R . . H8 H 0.7312 0.2500 0.0937 0.083 Uiso 1.00 2 c R . . H9 H 0.8206 0.2500 0.1713 0.090 Uiso 1.00 2 c R . . H10 H 0.8012 0.2500 0.2906 0.074 Uiso 1.00 2 c R . . H25 H 0.6567 0.7500 0.3715 0.077 Uiso 1.00 2 c R . . H26 H 0.7380 0.7500 0.2874 0.076 Uiso 1.00 2 c R . . H28 H 0.7718 0.7500 0.1637 0.087 Uiso 1.00 2 c R . . H29 H 0.7422 0.7500 0.0458 0.091 Uiso 1.00 2 c R . . H30 H 0.6311 0.7500 0.0136 0.077 Uiso 1.00 2 c R . . H130 H 0.4503 0.2500 0.2814 0.087 Uiso 1.00 2 c R . . H161 H 0.5921 0.5405 0.4789 0.086 Uiso 1.00 1 c R . . H162 H 0.6621 0.4511 0.4991 0.086 Uiso 1.00 1 c R . . H163 H 0.5997 0.4218 0.5486 0.086 Uiso 1.00 1 c R . . H230 H 0.4887 0.7500 0.3446 0.094 Uiso 1.00 2 c R . . H361 H 0.3847 0.4589 0.1229 0.098 Uiso 1.00 1 c R . . H362 H 0.3214 0.5715 0.0956 0.098 Uiso 1.00 1 c R . . H363 H 0.3868 0.5604 0.0493 0.098 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O11 0.0553(18) 0.097(2) 0.0505(18) 0.0000 0.0061(15) 0.0000 O12 0.0400(16) 0.119(2) 0.069(2) 0.0000 0.0019(15) 0.0000 O13 0.0495(18) 0.103(2) 0.066(2) 0.0000 -0.0137(15) 0.0000 O14 0.0485(17) 0.102(2) 0.0631(18) 0.0000 -0.0109(15) 0.0000 O21 0.0475(18) 0.101(2) 0.075(2) 0.0000 -0.0004(17) 0.0000 O22 0.073(2) 0.136(2) 0.060(2) 0.0000 0.0175(17) 0.0000 O23 0.079(2) 0.109(2) 0.0467(18) 0.0000 0.0094(16) 0.0000 O24 0.106(2) 0.113(2) 0.0419(19) 0.0000 -0.0064(19) 0.0000 C1 0.051(2) 0.072(3) 0.054(2) 0.0000 -0.001(2) 0.0000 C2 0.042(2) 0.046(2) 0.050(2) 0.0000 0.004(2) 0.0000 C3 0.043(2) 0.044(2) 0.042(2) 0.0000 -0.003(2) 0.0000 C4 0.049(2) 0.053(2) 0.058(2) 0.0000 -0.004(2) 0.0000 C5 0.071(3) 0.054(2) 0.055(3) 0.0000 -0.015(2) 0.0000 C6 0.087(3) 0.054(2) 0.043(2) 0.0000 0.000(2) 0.0000 C7 0.060(2) 0.046(2) 0.053(2) 0.0000 0.006(2) 0.0000 C8 0.081(3) 0.070(3) 0.057(3) 0.0000 0.021(2) 0.0000 C9 0.055(3) 0.088(3) 0.081(3) 0.0000 0.017(2) 0.0000 C10 0.049(2) 0.072(3) 0.063(2) 0.0000 0.001(2) 0.0000 C11 0.043(2) 0.049(2) 0.051(2) 0.0000 0.005(2) 0.0000 C12 0.055(2) 0.040(2) 0.040(2) 0.0000 -0.001(2) 0.0000 C13 0.048(2) 0.051(2) 0.058(3) 0.0000 -0.002(2) 0.0000 C14 0.044(2) 0.050(2) 0.039(2) 0.0000 0.0015(19) 0.0000 C15 0.053(2) 0.065(3) 0.047(2) 0.0000 -0.000(2) 0.0000 C16 0.0830(19) 0.077(2) 0.0550(16) 0.0036(17) -0.0025(15) -0.0104(18) C21 0.058(3) 0.079(3) 0.056(3) 0.0000 0.004(2) 0.0000 C22 0.053(2) 0.047(2) 0.047(2) 0.0000 0.004(2) 0.0000 C23 0.045(2) 0.046(2) 0.042(2) 0.0000 -0.002(2) 0.0000 C24 0.063(3) 0.053(2) 0.061(3) 0.0000 0.007(2) 0.0000 C25 0.067(3) 0.058(2) 0.067(3) 0.0000 -0.015(2) 0.0000 C26 0.051(2) 0.057(2) 0.082(3) 0.0000 -0.007(2) 0.0000 C27 0.052(2) 0.050(2) 0.069(3) 0.0000 0.009(2) 0.0000 C28 0.051(2) 0.067(3) 0.101(3) 0.0000 0.005(3) 0.0000 C29 0.072(3) 0.067(3) 0.089(3) 0.0000 0.034(3) 0.0000 C30 0.079(3) 0.058(2) 0.056(2) 0.0000 0.022(2) 0.0000 C31 0.058(2) 0.048(2) 0.052(2) 0.0000 0.011(2) 0.0000 C32 0.051(2) 0.038(2) 0.052(2) 0.0000 0.006(2) 0.0000 C33 0.069(3) 0.050(2) 0.060(2) 0.0000 0.006(2) 0.0000 C34 0.044(2) 0.050(2) 0.055(2) 0.0000 -0.007(2) 0.0000 C35 0.062(3) 0.062(2) 0.058(3) 0.0000 -0.010(2) 0.0000 C36 0.082(2) 0.074(2) 0.088(2) -0.0161(18) -0.0199(16) -0.0043(18) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.7.0' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 O11 C1 1.333(4) ? . . O11 C15 1.481(4) ? . . O12 C1 1.220(5) ? . . O13 C4 1.338(4) ? . . O14 C13 1.242(4) ? . . O21 C21 1.328(5) ? . . O21 C35 1.495(4) ? . . O22 C21 1.227(5) ? . . O23 C24 1.369(4) ? . . O24 C33 1.240(5) ? . . C1 C2 1.475(5) ? . . C2 C3 1.440(5) ? . . C2 C14 1.351(5) ? . . C3 C4 1.386(5) ? . . C3 C12 1.439(5) ? . . C4 C5 1.409(5) ? . . C5 C6 1.348(5) ? . . C6 C7 1.411(5) ? . . C7 C8 1.402(5) ? . . C7 C12 1.417(5) ? . . C8 C9 1.381(6) ? . . C9 C10 1.377(6) ? . . C10 C11 1.392(5) ? . . C11 C12 1.422(5) ? . . C11 C13 1.467(5) ? . . C13 C14 1.449(5) ? . . C14 C15 1.505(4) ? . . C15 C16 1.519(3) ? . . C15 C16 1.519(3) ? . 3_555 C21 C22 1.482(5) ? . . C22 C23 1.447(5) ? . . C22 C34 1.349(5) ? . . C23 C24 1.368(5) ? . . C23 C32 1.430(5) ? . . C24 C25 1.402(6) ? . . C25 C26 1.350(6) ? . . C26 C27 1.410(6) ? . . C27 C28 1.397(6) ? . . C27 C32 1.427(5) ? . . C28 C29 1.384(6) ? . . C29 C30 1.372(6) ? . . C30 C31 1.380(5) ? . . C31 C32 1.416(5) ? . . C31 C33 1.467(5) ? . . C33 C34 1.457(5) ? . . C34 C35 1.491(5) ? . . C35 C36 1.511(3) ? . . C35 C36 1.511(3) ? . 3_565 O13 H130 0.958 ? . . O23 H230 0.951 ? . . C5 H5 0.930 ? . . C6 H6 0.930 ? . . C8 H8 0.930 ? . . C9 H9 0.930 ? . . C10 H10 0.930 ? . . C16 H161 0.960 ? . . C16 H162 0.960 ? . . C16 H163 0.960 ? . . C25 H25 0.930 ? . . C26 H26 0.930 ? . . C28 H28 0.930 ? . . C29 H29 0.930 ? . . C30 H30 0.930 ? . . C36 H361 0.960 ? . . C36 H362 0.960 ? . . C36 H363 0.960 ? . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C1 O11 C15 110.4(2) ? . . . C21 O21 C35 110.5(3) ? . . . O11 C1 O12 119.7(3) ? . . . O11 C1 C2 110.4(3) ? . . . O12 C1 C2 129.9(3) ? . . . C1 C2 C3 129.8(3) ? . . . C1 C2 C14 106.1(3) ? . . . C3 C2 C14 124.1(3) ? . . . C2 C3 C4 126.3(3) ? . . . C2 C3 C12 115.0(3) ? . . . C4 C3 C12 118.7(3) ? . . . O13 C4 C3 125.2(3) ? . . . O13 C4 C5 114.0(3) ? . . . C3 C4 C5 120.7(3) ? . . . C4 C5 C6 120.8(3) ? . . . C5 C6 C7 121.4(3) ? . . . C6 C7 C8 121.4(3) ? . . . C6 C7 C12 118.8(3) ? . . . C8 C7 C12 119.9(3) ? . . . C7 C8 C9 120.9(3) ? . . . C8 C9 C10 119.9(3) ? . . . C9 C10 C11 121.3(3) ? . . . C10 C11 C12 119.9(3) ? . . . C10 C11 C13 119.1(3) ? . . . C12 C11 C13 121.0(3) ? . . . C3 C12 C7 119.6(3) ? . . . C3 C12 C11 122.1(3) ? . . . C7 C12 C11 118.2(3) ? . . . O14 C13 C11 123.4(3) ? . . . O14 C13 C14 121.6(3) ? . . . C11 C13 C14 115.0(3) ? . . . C2 C14 C13 122.8(3) ? . . . C2 C14 C15 111.5(3) ? . . . C13 C14 C15 125.7(3) ? . . . O11 C15 C14 101.6(2) ? . . . O11 C15 C16 107.11(19) ? . . . O11 C15 C16 107.11(19) ? . . 3_555 C14 C15 C16 113.23(18) ? . . . C14 C15 C16 113.23(18) ? . . 3_555 C16 C15 C16 113.4(2) ? . . 3_555 O21 C21 O22 120.3(3) ? . . . O21 C21 C22 110.2(3) ? . . . O22 C21 C22 129.5(3) ? . . . C21 C22 C23 130.6(3) ? . . . C21 C22 C34 105.6(3) ? . . . C23 C22 C34 123.9(3) ? . . . C22 C23 C24 126.5(3) ? . . . C22 C23 C32 114.8(3) ? . . . C24 C23 C32 118.7(3) ? . . . O23 C24 C23 125.1(3) ? . . . O23 C24 C25 113.0(3) ? . . . C23 C24 C25 121.9(3) ? . . . C24 C25 C26 120.2(3) ? . . . C25 C26 C27 121.3(3) ? . . . C26 C27 C28 120.7(3) ? . . . C26 C27 C32 118.5(3) ? . . . C28 C27 C32 120.8(4) ? . . . C27 C28 C29 119.5(3) ? . . . C28 C29 C30 120.0(4) ? . . . C29 C30 C31 122.5(3) ? . . . C30 C31 C32 119.3(3) ? . . . C30 C31 C33 119.5(3) ? . . . C32 C31 C33 121.2(3) ? . . . C23 C32 C27 119.4(3) ? . . . C23 C32 C31 122.7(3) ? . . . C27 C32 C31 117.9(3) ? . . . O24 C33 C31 123.0(3) ? . . . O24 C33 C34 122.6(3) ? . . . C31 C33 C34 114.4(3) ? . . . C22 C34 C33 123.0(3) ? . . . C22 C34 C35 112.7(3) ? . . . C33 C34 C35 124.4(3) ? . . . O21 C35 C34 101.0(2) ? . . . O21 C35 C36 107.1(2) ? . . . O21 C35 C36 107.1(2) ? . . 3_565 C34 C35 C36 113.64(19) ? . . . C34 C35 C36 113.64(19) ? . . 3_565 C36 C35 C36 113.2(2) ? . . 3_565 C4 O13 H130 110.6 ? . . . C24 O23 H230 107.5 ? . . . C4 C5 H5 119.6 ? . . . C6 C5 H5 119.6 ? . . . C5 C6 H6 119.3 ? . . . C7 C6 H6 119.3 ? . . . C7 C8 H8 119.6 ? . . . C9 C8 H8 119.6 ? . . . C8 C9 H9 120.1 ? . . . C10 C9 H9 120.1 ? . . . C9 C10 H10 119.4 ? . . . C11 C10 H10 119.4 ? . . . C15 C16 H161 109.5 ? . . . C15 C16 H162 109.5 ? . . . C15 C16 H163 109.5 ? . . . H161 C16 H162 109.5 ? . . . H161 C16 H163 109.5 ? . . . H162 C16 H163 109.5 ? . . . C24 C25 H25 119.9 ? . . . C26 C25 H25 119.9 ? . . . C25 C26 H26 119.3 ? . . . C27 C26 H26 119.3 ? . . . C27 C28 H28 120.2 ? . . . C29 C28 H28 120.2 ? . . . C28 C29 H29 120.0 ? . . . C30 C29 H29 120.0 ? . . . C29 C30 H30 118.8 ? . . . C31 C30 H30 118.8 ? . . . C35 C36 H361 109.5 ? . . . C35 C36 H362 109.5 ? . . . C35 C36 H363 109.5 ? . . . H361 C36 H362 109.5 ? . . . H361 C36 H363 109.5 ? . . . H362 C36 H363 109.5 ? . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 O11 C15 C16 118.99(18) ? . . . . C1 O11 C15 C16 -118.99(18) ? . . . 3_555 C21 O21 C35 C36 119.2(2) ? . . . . C21 O21 C35 C36 -119.2(2) ? . . . 3_565 C2 C14 C15 C16 -114.5(2) ? . . . . C2 C14 C15 C16 114.5(2) ? . . . 3_555 C13 C14 C15 C16 65.5(2) ? . . . . C13 C14 C15 C16 -65.5(2) ? . . . 3_555 C22 C34 C35 C36 -114.3(2) ? . . . . C22 C34 C35 C36 114.3(2) ? . . . 3_565 C33 C34 C35 C36 65.7(2) ? . . . . C33 C34 C35 C36 -65.7(2) ? . . . 3_565 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag O(13) H(130) O(12) . . . 2.563(3) 0.958 1.607 174.7 no O(23) H(230) O(22) . . . 2.580(3) 0.951 1.629 179.1 no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================