# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2004 data_global _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _journal_coden_Cambridge 0440 _journal_volume ? _journal_year ? _journal_page_first ? _publ_contact_author_name 'Samar Das' _publ_contact_author_address ; School of Chemistry University of Hyderabad Hyderabad Andhrapradesh 500046 INDIA ; _publ_contact_author_email SKDSC@UOHYD.ERNET.IN _publ_section_title ; First structurally characterized optically active mononuclear Mn(IV) complex: synthesis, crystal structure and properties of [MnIVL2] (H2L = S-(-)-2-[(2-hydroxy-1-phenyl-ethylimino)-methyl]-phenol) ; loop_ _publ_author_name 'Samar Das' 'Tin Htwe' 'Chullikkattil Pradeep' 'Panthappally S. Zacharias' data_mn1 _database_code_depnum_ccdc_archive 'CCDC 217503' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H26 Mn N2 O4' _chemical_formula_weight 533.47 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M c_2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 23.052(7) _cell_length_b 8.9826(8) _cell_length_c 12.684(3) _cell_angle_alpha 90.00 _cell_angle_beta 107.504(12) _cell_angle_gamma 90.00 _cell_volume 2504.8(10) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour 'deep brown' _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.42 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.415 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1108 _exptl_absorpt_coefficient_mu 0.567 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2836 _diffrn_reflns_av_R_equivalents 0.0138 _diffrn_reflns_av_sigmaI/netI 0.0268 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 1 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.10 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2637 _reflns_number_gt 2552 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.5347P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.028(15) _refine_ls_number_reflns 2637 _refine_ls_number_parameters 439 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0253 _refine_ls_R_factor_gt 0.0236 _refine_ls_wR_factor_ref 0.0633 _refine_ls_wR_factor_gt 0.0622 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.072 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 1.0000 0.98343(6) 1.0000 0.03494(15) Uani 1 d S . . O1 O 1.04969(10) 1.1263(3) 1.09044(16) 0.0461(5) Uani 1 d . . . N1 N 1.05902(9) 0.9915(3) 0.91558(15) 0.0333(5) Uani 1 d . . . O2 O 0.95716(9) 0.8303(2) 0.90480(16) 0.0419(5) Uani 1 d . . . Mn2 Mn 1.0000 0.29064(6) 1.5000 0.03440(14) Uani 1 d S . . O3 O 1.05452(9) 0.1461(3) 1.57213(18) 0.0495(6) Uani 1 d . . . N2 N 1.04734(8) 0.2843(3) 1.39308(16) 0.0353(5) Uani 1 d . . . O4 O 0.94844(9) 0.4428(3) 1.41735(15) 0.0462(5) Uani 1 d . . . C1 C 1.09307(13) 1.1846(4) 1.0444(2) 0.0434(6) Uani 1 d . . . H1A H 1.1268(15) 1.222(5) 1.103(3) 0.070(11) Uiso 1 d . . . H1B H 1.0737(14) 1.274(5) 0.991(3) 0.059(9) Uiso 1 d . . . C2 C 1.11614(11) 1.0582(3) 0.9876(2) 0.0378(6) Uani 1 d . . . H2 H 1.1317(12) 0.986(4) 1.041(2) 0.051(8) Uiso 1 d . . . C3 C 1.04757(11) 0.9549(3) 0.81336(19) 0.0339(6) Uani 1 d . . . H3 H 1.0771(11) 0.975(4) 0.7792(19) 0.032(6) Uiso 1 d . . . C4 C 0.99370(11) 0.8817(3) 0.74954(18) 0.0328(5) Uani 1 d . . . C5 C 0.95083(11) 0.8206(3) 0.7984(2) 0.0353(6) Uani 1 d . . . C6 C 0.90141(13) 0.7416(4) 0.7298(2) 0.0453(7) Uani 1 d . . . H6 H 0.8766(13) 0.697(4) 0.764(2) 0.052(9) Uiso 1 d . . . C7 C 0.89475(13) 0.7207(4) 0.6202(2) 0.0506(7) Uani 1 d . . . H7 H 0.8591(14) 0.662(5) 0.576(3) 0.072(11) Uiso 1 d . . . C8 C 0.93676(14) 0.7769(4) 0.5724(2) 0.0495(7) Uani 1 d . . . H8 H 0.9344(11) 0.764(4) 0.497(2) 0.043(7) Uiso 1 d . . . C9 C 0.98557(13) 0.8553(3) 0.6367(2) 0.0415(6) Uani 1 d . . . H9 H 1.0182(13) 0.894(4) 0.611(2) 0.051(8) Uiso 1 d . . . C11 C 1.21436(14) 1.0052(4) 0.9488(3) 0.0575(8) Uani 1 d . . . H11 H 1.2174(14) 0.921(5) 0.992(3) 0.062(11) Uiso 1 d . . . C12 C 1.25885(15) 1.0405(6) 0.8998(4) 0.0783(12) Uani 1 d . . . H12 H 1.2901(16) 0.964(6) 0.921(3) 0.087(12) Uiso 1 d . . . C13 C 1.25331(15) 1.1653(6) 0.8353(3) 0.0763(12) Uani 1 d . . . H13 H 1.2849(18) 1.201(6) 0.809(3) 0.102(14) Uiso 1 d . . . C14 C 1.20384(15) 1.2554(5) 0.8185(3) 0.0626(10) Uani 1 d . . . H14 H 1.2018(19) 1.359(6) 0.780(4) 0.108(16) Uiso 1 d . . . C10 C 1.16362(11) 1.0966(4) 0.9315(2) 0.0391(6) Uani 1 d . . . C15 C 1.15916(13) 1.2220(4) 0.8666(2) 0.0498(7) Uani 1 d . . . H15 H 1.1278(16) 1.270(5) 0.849(3) 0.071(12) Uiso 1 d . . . C16 C 1.11065(13) 0.1600(5) 1.5508(3) 0.0512(8) Uani 1 d . . . H16A H 1.1335(15) 0.070(5) 1.583(3) 0.058(10) Uiso 1 d . . . H16B H 1.1322(14) 0.233(4) 1.590(3) 0.045(9) Uiso 1 d . . . C17 C 1.09973(12) 0.1799(4) 1.4276(2) 0.0417(6) Uani 1 d . . . H17 H 1.0874(15) 0.091(5) 1.394(3) 0.065(11) Uiso 1 d . . . C18 C 1.03276(12) 0.3496(3) 1.2984(2) 0.0392(6) Uani 1 d . . . H18 H 1.0561(13) 0.322(4) 1.248(2) 0.051(8) Uiso 1 d . . . C19 C 0.98229(11) 0.4453(3) 1.2551(2) 0.0373(6) Uani 1 d . . . C20 C 0.94188(10) 0.4854(4) 1.31569(19) 0.0369(5) Uani 1 d . . . C21 C 0.89280(12) 0.5800(4) 1.2639(3) 0.0469(7) Uani 1 d . . . H21 H 0.8662(13) 0.602(4) 1.306(2) 0.049(8) Uiso 1 d . . . C22 C 0.88308(14) 0.6298(4) 1.1576(3) 0.0553(8) Uani 1 d . . . H22 H 0.8488(16) 0.700(5) 1.130(3) 0.079(12) Uiso 1 d . . . C23 C 0.92241(16) 0.5911(4) 1.0983(3) 0.0578(8) Uani 1 d . . . H23 H 0.9159(16) 0.625(5) 1.024(3) 0.085(13) Uiso 1 d . . . C24 C 0.97147(13) 0.5015(4) 1.1468(2) 0.0474(7) Uani 1 d . . . H24 H 0.9990(12) 0.466(4) 1.106(2) 0.051(8) Uiso 1 d . . . C25 C 1.15567(11) 0.2275(3) 1.3982(2) 0.0389(6) Uani 1 d . . . C26 C 1.18636(14) 0.3551(4) 1.4409(3) 0.0558(8) Uani 1 d . . . H26 H 1.1744(15) 0.413(5) 1.499(3) 0.072(10) Uiso 1 d . . . C27 C 1.23912(17) 0.3960(5) 1.4157(4) 0.0731(11) Uani 1 d . . . H27 H 1.2560(19) 0.489(7) 1.435(4) 0.103(15) Uiso 1 d . . . C28 C 1.26106(14) 0.3066(6) 1.3485(3) 0.0692(11) Uani 1 d . . . H28 H 1.2970(16) 0.340(4) 1.335(3) 0.074(11) Uiso 1 d . . . C29 C 1.23085(15) 0.1806(6) 1.3055(3) 0.0683(11) Uani 1 d . . . H29 H 1.2420(17) 0.119(6) 1.260(3) 0.090(13) Uiso 1 d . . . C30 C 1.17799(14) 0.1395(5) 1.3298(3) 0.0538(8) Uani 1 d . . . H30 H 1.1598(13) 0.071(4) 1.302(2) 0.043(9) Uiso 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 Mn1 0.0399(3) 0.0411(3) 0.0292(2) 0.000 0.0185(2) 0.000 O1 0.0517(11) 0.0556(14) 0.0365(9) -0.0102(10) 0.0216(8) -0.0097(11) N1 0.0349(10) 0.0361(11) 0.0314(9) 0.0000(11) 0.0138(8) -0.0011(11) O2 0.0478(10) 0.0486(13) 0.0363(10) -0.0027(9) 0.0232(8) -0.0099(9) Mn2 0.0303(3) 0.0413(3) 0.0342(3) 0.000 0.0137(2) 0.000 O3 0.0396(10) 0.0550(14) 0.0599(12) 0.0231(11) 0.0241(10) 0.0076(10) N2 0.0287(9) 0.0411(11) 0.0381(11) -0.0028(12) 0.0128(8) -0.0004(11) O4 0.0444(10) 0.0575(15) 0.0398(10) 0.0028(10) 0.0174(9) 0.0160(11) C1 0.0518(16) 0.0447(17) 0.0352(12) -0.0061(13) 0.0153(12) -0.0067(14) C2 0.0390(13) 0.0419(15) 0.0310(11) 0.0030(12) 0.0084(10) -0.0012(12) C3 0.0364(12) 0.0359(14) 0.0356(12) 0.0036(11) 0.0203(10) 0.0027(11) C4 0.0374(12) 0.0318(13) 0.0320(12) 0.0021(10) 0.0145(10) 0.0022(11) C5 0.0365(12) 0.0358(15) 0.0363(12) -0.0020(11) 0.0152(10) 0.0034(11) C6 0.0406(14) 0.0496(18) 0.0498(15) -0.0024(14) 0.0199(12) -0.0094(13) C7 0.0466(15) 0.0555(18) 0.0462(15) -0.0072(15) 0.0087(12) -0.0107(15) C8 0.0648(17) 0.0497(17) 0.0320(13) -0.0060(14) 0.0116(12) -0.0060(16) C9 0.0521(15) 0.0428(15) 0.0342(12) -0.0004(12) 0.0199(11) -0.0020(13) C11 0.0419(15) 0.061(2) 0.0656(19) -0.0004(18) 0.0094(14) 0.0100(16) C12 0.0383(16) 0.099(3) 0.099(3) -0.014(3) 0.0238(18) 0.016(2) C13 0.0467(18) 0.109(4) 0.085(2) -0.020(3) 0.0378(18) -0.015(2) C14 0.0539(17) 0.080(3) 0.0602(18) -0.0011(18) 0.0271(14) -0.0187(18) C10 0.0298(12) 0.0486(16) 0.0363(12) -0.0027(12) 0.0061(10) -0.0029(12) C15 0.0380(14) 0.0614(19) 0.0525(16) 0.0081(15) 0.0172(12) 0.0004(15) C16 0.0342(14) 0.065(2) 0.0570(17) 0.0218(19) 0.0175(13) 0.0112(16) C17 0.0323(12) 0.0404(15) 0.0556(16) -0.0001(14) 0.0181(12) 0.0012(12) C18 0.0358(13) 0.0485(16) 0.0359(13) -0.0043(12) 0.0146(11) -0.0045(12) C19 0.0333(11) 0.0409(15) 0.0358(12) -0.0021(11) 0.0075(10) -0.0087(12) C20 0.0324(11) 0.0383(14) 0.0373(12) -0.0037(13) 0.0062(9) -0.0033(12) C21 0.0393(14) 0.0405(16) 0.0564(16) -0.0012(14) 0.0078(13) 0.0037(13) C22 0.0510(16) 0.0423(17) 0.0608(18) 0.0080(15) -0.0013(14) 0.0026(15) C23 0.0633(19) 0.0523(19) 0.0463(16) 0.0125(16) -0.0010(14) -0.0108(17) C24 0.0473(14) 0.0514(18) 0.0418(13) 0.0033(14) 0.0110(12) -0.0106(15) C25 0.0306(12) 0.0442(15) 0.0429(13) 0.0051(13) 0.0124(10) 0.0047(12) C26 0.0496(16) 0.0506(18) 0.074(2) -0.0071(17) 0.0283(15) -0.0056(16) C27 0.0541(19) 0.070(3) 0.102(3) -0.005(2) 0.0338(19) -0.019(2) C28 0.0411(16) 0.092(3) 0.084(2) 0.008(2) 0.0330(16) -0.001(2) C29 0.0500(17) 0.098(3) 0.067(2) -0.009(2) 0.0328(16) 0.009(2) C30 0.0424(15) 0.065(2) 0.0563(17) -0.0096(17) 0.0181(13) -0.0017(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Mn1 O1 1.867(2) . ? Mn1 O1 1.867(2) 2_757 ? Mn1 O2 1.900(2) . ? Mn1 O2 1.900(2) 2_757 ? Mn1 N1 1.9696(18) . ? Mn1 N1 1.9696(18) 2_757 ? O1 C1 1.403(3) . ? N1 C3 1.285(3) . ? N1 C2 1.484(3) . ? O2 C5 1.316(3) . ? Mn2 O3 1.847(2) 2_758 ? Mn2 O3 1.847(2) . ? Mn2 O4 1.905(2) 2_758 ? Mn2 O4 1.905(2) . ? Mn2 N2 1.981(2) . ? Mn2 N2 1.981(2) 2_758 ? O3 C16 1.405(3) . ? N2 C18 1.287(4) . ? N2 C17 1.487(4) . ? O4 C20 1.309(3) . ? C1 C2 1.524(4) . ? C2 C10 1.513(3) . ? C3 C4 1.423(3) . ? C4 C9 1.406(3) . ? C4 C5 1.425(3) . ? C5 C6 1.401(4) . ? C6 C7 1.364(4) . ? C7 C8 1.383(4) . ? C8 C9 1.370(4) . ? C11 C12 1.386(5) . ? C11 C10 1.391(4) . ? C12 C13 1.370(7) . ? C13 C14 1.362(6) . ? C14 C15 1.379(4) . ? C10 C15 1.381(4) . ? C16 C17 1.517(4) . ? C17 C25 1.508(4) . ? C18 C19 1.418(4) . ? C19 C24 1.414(4) . ? C19 C20 1.421(3) . ? C20 C21 1.409(4) . ? C21 C22 1.373(4) . ? C22 C23 1.385(5) . ? C23 C24 1.373(5) . ? C25 C26 1.370(4) . ? C25 C30 1.383(4) . ? C26 C27 1.396(5) . ? C27 C28 1.374(6) . ? C28 C29 1.355(6) . ? C29 C30 1.393(5) . ? 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 Mn1 O1 93.14(15) . 2_757 ? O1 Mn1 O2 173.78(10) . . ? O1 Mn1 O2 90.10(8) 2_757 . ? O1 Mn1 O2 90.10(8) . 2_757 ? O1 Mn1 O2 173.78(10) 2_757 2_757 ? O2 Mn1 O2 87.19(13) . 2_757 ? O1 Mn1 N1 84.97(9) . . ? O1 Mn1 N1 92.14(9) 2_757 . ? O2 Mn1 N1 89.60(9) . . ? O2 Mn1 N1 93.44(9) 2_757 . ? O1 Mn1 N1 92.14(9) . 2_757 ? O1 Mn1 N1 84.97(9) 2_757 2_757 ? O2 Mn1 N1 93.44(9) . 2_757 ? O2 Mn1 N1 89.60(9) 2_757 2_757 ? N1 Mn1 N1 175.80(17) . 2_757 ? C1 O1 Mn1 112.54(17) . . ? C3 N1 C2 126.8(2) . . ? C3 N1 Mn1 124.97(17) . . ? C2 N1 Mn1 108.09(14) . . ? C5 O2 Mn1 125.15(17) . . ? O3 Mn2 O3 90.66(16) 2_758 . ? O3 Mn2 O4 174.78(9) 2_758 2_758 ? O3 Mn2 O4 90.73(9) . 2_758 ? O3 Mn2 O4 90.73(9) 2_758 . ? O3 Mn2 O4 174.78(9) . . ? O4 Mn2 O4 88.33(14) 2_758 . ? O3 Mn2 N2 94.22(9) 2_758 . ? O3 Mn2 N2 83.45(10) . . ? O4 Mn2 N2 90.94(9) 2_758 . ? O4 Mn2 N2 91.43(9) . . ? O3 Mn2 N2 83.45(10) 2_758 2_758 ? O3 Mn2 N2 94.22(9) . 2_758 ? O4 Mn2 N2 91.43(9) 2_758 2_758 ? O4 Mn2 N2 90.94(9) . 2_758 ? N2 Mn2 N2 176.70(17) . 2_758 ? C16 O3 Mn2 111.80(19) . . ? C18 N2 C17 121.6(2) . . ? C18 N2 Mn2 125.64(19) . . ? C17 N2 Mn2 112.48(17) . . ? C20 O4 Mn2 128.30(18) . . ? O1 C1 C2 108.2(2) . . ? N1 C2 C10 115.9(2) . . ? N1 C2 C1 102.7(2) . . ? C10 C2 C1 117.2(2) . . ? N1 C3 C4 124.8(2) . . ? C9 C4 C3 118.9(2) . . ? C9 C4 C5 118.7(2) . . ? C3 C4 C5 122.1(2) . . ? O2 C5 C6 119.3(2) . . ? O2 C5 C4 122.9(2) . . ? C6 C5 C4 117.7(2) . . ? C7 C6 C5 121.6(3) . . ? C6 C7 C8 121.1(3) . . ? C9 C8 C7 119.0(3) . . ? C8 C9 C4 121.8(2) . . ? C12 C11 C10 119.6(4) . . ? C13 C12 C11 120.4(4) . . ? C14 C13 C12 120.2(3) . . ? C13 C14 C15 120.2(4) . . ? C15 C10 C11 118.9(3) . . ? C15 C10 C2 122.1(2) . . ? C11 C10 C2 119.0(3) . . ? C14 C15 C10 120.7(3) . . ? O3 C16 C17 109.4(2) . . ? N2 C17 C25 115.3(2) . . ? N2 C17 C16 104.3(2) . . ? C25 C17 C16 113.5(2) . . ? N2 C18 C19 126.2(2) . . ? C24 C19 C18 118.5(2) . . ? C24 C19 C20 118.8(3) . . ? C18 C19 C20 122.7(2) . . ? O4 C20 C21 118.3(2) . . ? O4 C20 C19 123.9(2) . . ? C21 C20 C19 117.8(2) . . ? C22 C21 C20 121.6(3) . . ? C21 C22 C23 120.7(3) . . ? C24 C23 C22 119.3(3) . . ? C23 C24 C19 121.7(3) . . ? C26 C25 C30 118.7(3) . . ? C26 C25 C17 121.2(3) . . ? C30 C25 C17 120.0(3) . . ? C25 C26 C27 120.8(3) . . ? C28 C27 C26 119.8(4) . . ? C29 C28 C27 119.8(3) . . ? C28 C29 C30 120.7(3) . . ? C25 C30 C29 120.2(4) . . ? _diffrn_measured_fraction_theta_max 0.495 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.495 _refine_diff_density_max 0.112 _refine_diff_density_min -0.153 _refine_diff_density_rms 0.029