# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global #TrackingRef '- C1CC12508G_ccdc_821947_cif.txt' _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name B.W.Skelton _publ_contact_author_email brian.skelton@uwa.edu.au _publ_section_title ; N-Heterocyclic carbenes as p*-acceptors in luminescent Re(I) triscarbonyl complexes ; _publ_section_references ; Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838. Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA. Oxford Diffraction (2006). CrysAlis CCD. Oxford Diffraction Ltd, Abingdon, England. Oxford Diffraction (2006). CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England. Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122. ; loop_ _publ_author_name M.Massi L.Casson S.Muzzioli P.Raiteri B.Skelton S.Stagni ; D.Brown ; # Attachment '- dbc058.cif' #TrackingRef '- dbc058.cif' #------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------# data_dbc058 #TrackingRef '- C1CC12508G_ccdc_821947_cif.txt' _database_code_depnum_ccdc_archive 'CCDC 821947' #TrackingRef '- dbc058.cif' _audit_creation_date 2011-03-09T20:17:59-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_sum 'C19 H17 Br N3 O3 Re' _chemical_formula_moiety 'C19 H17 Br N3 O3 Re' _chemical_formula_weight 601.47 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-p 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.64320(10) _cell_length_b 13.3074(2) _cell_length_c 14.9716(2) _cell_angle_alpha 90 _cell_angle_beta 102.374(2) _cell_angle_gamma 90 _cell_volume 1876.61(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 21112 _cell_measurement_theta_min 2.7797 _cell_measurement_theta_max 40.6391 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.06 _exptl_crystal_density_diffrn 2.129 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1144 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 -1 0 0.0693 -1 1 0 0.0522 1 1 0 0.0783 -1 -1 0 0.0733 0 0 -1 0.0562 0 0 1 0.0037 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 8.629 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_absorpt_correction_T_min 0.318 _exptl_absorpt_correction_T_max 0.62 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_detector_area_resol_mean 16.0009 _diffrn_orient_matrix_ub_11 -0.057422 _diffrn_orient_matrix_ub_12 0.0173291 _diffrn_orient_matrix_ub_13 -0.0343999 _diffrn_orient_matrix_ub_21 0.0311204 _diffrn_orient_matrix_ub_22 -0.0223998 _diffrn_orient_matrix_ub_23 -0.0339728 _diffrn_orient_matrix_ub_31 -0.0375113 _diffrn_orient_matrix_ub_32 -0.0451425 _diffrn_orient_matrix_ub_33 0.0036582 _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur diffractometer' _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.0716 _diffrn_reflns_av_unetI/netI 0.0432 _diffrn_reflns_number 87933 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.79 _diffrn_reflns_theta_max 40.74 _diffrn_reflns_theta_full 40.5 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.985 _reflns_number_total 11995 _reflns_number_gt 9639 _reflns_threshold_expression I>2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'OrtepII (Johnson, C. K. (1976)' _computing_publication_material 'WinGX Farrugia, L. J. (1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^ > 2\s(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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+1.8730P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 11995 _refine_ls_number_parameters 245 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0558 _refine_ls_R_factor_gt 0.0386 _refine_ls_wR_factor_ref 0.0811 _refine_ls_wR_factor_gt 0.0749 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0 _refine_diff_density_max 4.382 _refine_diff_density_min -1.065 _refine_diff_density_rms 0.226 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 '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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.62640(3) 0.67121(2) 0.894623(18) 0.01820(5) Uani 1 1 d . . . Re1 Re 0.377485(10) 0.607786(7) 0.801298(6) 0.01333(3) Uani 1 1 d . . . C10 C 0.2962(3) 0.6069(2) 0.91126(19) 0.0182(4) Uani 1 1 d . . . O10 O 0.2440(3) 0.60800(17) 0.97301(16) 0.0258(4) Uani 1 1 d . . . C20 C 0.3208(3) 0.7457(2) 0.78509(18) 0.0173(4) Uani 1 1 d . . . O20 O 0.2898(2) 0.82929(15) 0.77761(15) 0.0234(4) Uani 1 1 d . . . C30 C 0.1976(3) 0.56644(18) 0.72558(19) 0.0179(5) Uani 1 1 d . . . O30 O 0.0934(2) 0.54687(17) 0.67993(16) 0.0237(4) Uani 1 1 d . . . N11 N 0.5054(2) 0.64324(16) 0.62103(15) 0.0150(4) Uani 1 1 d . . . C1 C 0.4429(3) 0.74199(19) 0.59470(18) 0.0165(4) Uani 1 1 d . . . H1A H 0.3514 0.7476 0.6142 0.02 Uiso 1 1 calc R . . H1B H 0.4235 0.7486 0.5273 0.02 Uiso 1 1 calc R . . C2 C 0.5404(3) 0.82636(19) 0.63756(19) 0.0175(4) Uani 1 1 d . . . H2A H 0.6303 0.8224 0.6159 0.021 Uiso 1 1 calc R . . H2B H 0.5633 0.8179 0.7048 0.021 Uiso 1 1 calc R . . C3 C 0.4735(3) 0.9296(2) 0.6139(2) 0.0194(5) Uani 1 1 d . . . H3A H 0.4443 0.9363 0.5467 0.023 Uiso 1 1 calc R . . H3B H 0.3873 0.9355 0.6396 0.023 Uiso 1 1 calc R . . C4 C 0.5759(3) 1.0141(2) 0.6515(2) 0.0234(5) Uani 1 1 d . . . H4A H 0.6045 1.0079 0.7182 0.035 Uiso 1 1 calc R . . H4B H 0.5291 1.079 0.6358 0.035 Uiso 1 1 calc R . . H4C H 0.66 1.0097 0.6248 0.035 Uiso 1 1 calc R . . C12 C 0.4814(3) 0.58888(18) 0.69162(17) 0.0144(4) Uani 1 1 d . . . N13 N 0.5581(2) 0.50096(15) 0.69127(15) 0.0144(3) Uani 1 1 d . . . C13A C 0.6356(3) 0.50274(19) 0.62169(17) 0.0155(4) Uani 1 1 d . . . C14 C 0.7341(3) 0.4384(2) 0.59531(19) 0.0192(5) Uani 1 1 d . . . H14 H 0.76 0.3763 0.6257 0.023 Uiso 1 1 calc R . . C15 C 0.7926(3) 0.4693(2) 0.5223(2) 0.0224(5) Uani 1 1 d . . . H15 H 0.8595 0.427 0.5025 0.027 Uiso 1 1 calc R . . C16 C 0.7558(3) 0.5609(2) 0.4772(2) 0.0231(5) Uani 1 1 d . . . H16 H 0.7978 0.5793 0.4277 0.028 Uiso 1 1 calc R . . C17 C 0.6586(3) 0.6254(2) 0.50407(19) 0.0209(5) Uani 1 1 d . . . H17 H 0.6331 0.6877 0.474 0.025 Uiso 1 1 calc R . . C17A C 0.6008(3) 0.59451(18) 0.57677(17) 0.0159(4) Uani 1 1 d . . . N21 N 0.4692(2) 0.45598(16) 0.81653(15) 0.0148(3) Uani 1 1 d . . . C22 C 0.5425(3) 0.42553(19) 0.75401(17) 0.0152(4) Uani 1 1 d . . . C23 C 0.5923(3) 0.3277(2) 0.7502(2) 0.0188(4) Uani 1 1 d . . . H23 H 0.6398 0.3079 0.7036 0.023 Uiso 1 1 calc R . . C24 C 0.5705(3) 0.26003(19) 0.8166(2) 0.0203(5) Uani 1 1 d . . . H24 H 0.6038 0.1929 0.8163 0.024 Uiso 1 1 calc R . . C25 C 0.5002(3) 0.2910(2) 0.8830(2) 0.0215(5) Uani 1 1 d . . . H25 H 0.4861 0.2459 0.9294 0.026 Uiso 1 1 calc R . . C26 C 0.4505(3) 0.38883(19) 0.88085(18) 0.0179(4) Uani 1 1 d . . . H26 H 0.4014 0.4096 0.9263 0.021 Uiso 1 1 calc 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.01699(11) 0.01784(10) 0.01878(11) -0.00165(9) 0.00165(9) -0.00190(9) Re1 0.01428(4) 0.01174(4) 0.01395(4) -0.00082(3) 0.00296(3) 0.00025(3) C10 0.0190(11) 0.0181(10) 0.0172(10) -0.0042(9) 0.0033(9) -0.0022(9) O10 0.0281(11) 0.0310(11) 0.0208(9) -0.0046(8) 0.0107(9) -0.0060(9) C20 0.0160(10) 0.0182(10) 0.0172(10) -0.0018(8) 0.0027(9) -0.0002(8) O20 0.0273(11) 0.0160(8) 0.0251(10) -0.0020(7) 0.0019(8) 0.0053(7) C30 0.0246(12) 0.0124(9) 0.0207(11) 0.0008(8) 0.0134(10) 0.0044(8) O30 0.0219(10) 0.0231(9) 0.0259(10) -0.0039(8) 0.0049(8) 0.0013(8) N11 0.0173(9) 0.0148(8) 0.0125(8) -0.0004(7) 0.0024(7) 0.0014(7) C1 0.0163(10) 0.0159(10) 0.0165(10) 0.0011(8) 0.0014(8) 0.0028(8) C2 0.0169(10) 0.0159(10) 0.0199(11) 0.0023(8) 0.0042(9) 0.0018(8) C3 0.0211(12) 0.0147(10) 0.0224(12) 0.0025(9) 0.0045(10) 0.0019(8) C4 0.0237(13) 0.0181(11) 0.0284(14) 0.0004(10) 0.0055(11) -0.0020(9) C12 0.0166(10) 0.0127(9) 0.0137(9) -0.0007(7) 0.0026(8) 0.0009(7) N13 0.0178(9) 0.0123(8) 0.0132(8) -0.0003(6) 0.0036(7) 0.0001(7) C13A 0.0171(10) 0.0154(9) 0.0140(9) -0.0018(8) 0.0030(8) 0.0000(8) C14 0.0203(12) 0.0185(11) 0.0186(11) -0.0010(9) 0.0035(9) 0.0038(9) C15 0.0248(13) 0.0230(12) 0.0212(12) -0.0044(10) 0.0086(10) 0.0023(10) C16 0.0270(14) 0.0254(13) 0.0190(12) -0.0021(10) 0.0092(11) -0.0019(10) C17 0.0260(13) 0.0226(12) 0.0146(10) 0.0008(9) 0.0058(10) -0.0004(10) C17A 0.0184(11) 0.0152(10) 0.0142(9) -0.0013(7) 0.0032(8) 0.0008(8) N21 0.0176(9) 0.0117(8) 0.0147(8) -0.0004(6) 0.0027(7) 0.0000(7) C22 0.0143(10) 0.0147(9) 0.0152(10) 0.0002(8) 0.0002(8) -0.0005(7) C23 0.0194(11) 0.0150(10) 0.0218(11) -0.0008(9) 0.0035(9) 0.0011(8) C24 0.0197(12) 0.0126(9) 0.0268(13) 0.0019(9) 0.0009(10) 0.0001(8) C25 0.0242(13) 0.0162(10) 0.0231(12) 0.0036(9) 0.0025(10) -0.0024(9) C26 0.0197(11) 0.0169(10) 0.0168(10) 0.0025(8) 0.0034(9) -0.0021(8) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 Br1 Re1 2.6436(3) . ? Re1 C20 1.915(3) . ? Re1 C30 1.938(3) . ? Re1 C10 1.969(3) . ? Re1 C12 2.114(3) . ? Re1 N21 2.198(2) . ? C10 O10 1.144(4) . ? C20 O20 1.151(3) . ? C30 O30 1.117(4) . ? N11 C12 1.341(3) . ? N11 C17A 1.402(3) . ? N11 C1 1.464(3) . ? C1 C2 1.516(4) . ? C1 H1A 0.99 . ? C1 H1B 0.99 . ? C2 C3 1.527(4) . ? C2 H2A 0.99 . ? C2 H2B 0.99 . ? C3 C4 1.522(4) . ? C3 H3A 0.99 . ? C3 H3B 0.99 . ? C4 H4A 0.98 . ? C4 H4B 0.98 . ? C4 H4C 0.98 . ? C12 N13 1.385(3) . ? N13 C22 1.405(3) . ? N13 C13A 1.406(3) . ? C13A C14 1.397(4) . ? C13A C17A 1.400(4) . ? C14 C15 1.395(4) . ? C14 H14 0.95 . ? C15 C16 1.402(4) . ? C15 H15 0.95 . ? C16 C17 1.393(4) . ? C16 H16 0.95 . ? C17 C17A 1.387(4) . ? C17 H17 0.95 . ? N21 C22 1.350(3) . ? N21 C26 1.354(3) . ? C22 C23 1.393(4) . ? C23 C24 1.391(4) . ? C23 H23 0.95 . ? C24 C25 1.381(4) . ? C24 H24 0.95 . ? C25 C26 1.385(4) . ? C25 H25 0.95 . ? C26 H26 0.95 . ? 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 C20 Re1 C30 90.13(11) . . ? C20 Re1 C10 87.56(11) . . ? C30 Re1 C10 91.17(11) . . ? C20 Re1 C12 100.70(10) . . ? C30 Re1 C12 91.48(10) . . ? C10 Re1 C12 171.31(10) . . ? C20 Re1 N21 172.55(10) . . ? C30 Re1 N21 95.15(9) . . ? C10 Re1 N21 97.55(10) . . ? C12 Re1 N21 73.97(9) . . ? C20 Re1 Br1 87.90(8) . . ? C30 Re1 Br1 175.99(8) . . ? C10 Re1 Br1 92.24(8) . . ? C12 Re1 Br1 85.45(7) . . ? N21 Re1 Br1 86.50(6) . . ? O10 C10 Re1 177.2(3) . . ? O20 C20 Re1 177.9(3) . . ? O30 C30 Re1 176.7(2) . . ? C12 N11 C17A 111.4(2) . . ? C12 N11 C1 124.4(2) . . ? C17A N11 C1 124.2(2) . . ? N11 C1 C2 111.6(2) . . ? N11 C1 H1A 109.3 . . ? C2 C1 H1A 109.3 . . ? N11 C1 H1B 109.3 . . ? C2 C1 H1B 109.3 . . ? H1A C1 H1B 108 . . ? C1 C2 C3 112.0(2) . . ? C1 C2 H2A 109.2 . . ? C3 C2 H2A 109.2 . . ? C1 C2 H2B 109.2 . . ? C3 C2 H2B 109.2 . . ? H2A C2 H2B 107.9 . . ? C4 C3 C2 111.7(2) . . ? C4 C3 H3A 109.3 . . ? C2 C3 H3A 109.3 . . ? C4 C3 H3B 109.3 . . ? C2 C3 H3B 109.3 . . ? H3A C3 H3B 107.9 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? N11 C12 N13 105.7(2) . . ? N11 C12 Re1 137.60(18) . . ? N13 C12 Re1 116.48(17) . . ? C12 N13 C22 117.9(2) . . ? C12 N13 C13A 110.9(2) . . ? C22 N13 C13A 131.1(2) . . ? C14 C13A C17A 120.4(2) . . ? C14 C13A N13 134.4(2) . . ? C17A C13A N13 105.1(2) . . ? C15 C14 C13A 117.0(3) . . ? C15 C14 H14 121.5 . . ? C13A C14 H14 121.5 . . ? C14 C15 C16 122.0(3) . . ? C14 C15 H15 119 . . ? C16 C15 H15 119 . . ? C17 C16 C15 120.9(3) . . ? C17 C16 H16 119.6 . . ? C15 C16 H16 119.6 . . ? C17A C17 C16 116.9(3) . . ? C17A C17 H17 121.5 . . ? C16 C17 H17 121.5 . . ? C17 C17A C13A 122.7(2) . . ? C17 C17A N11 130.4(2) . . ? C13A C17A N11 106.9(2) . . ? C22 N21 C26 117.7(2) . . ? C22 N21 Re1 117.57(17) . . ? C26 N21 Re1 124.65(18) . . ? N21 C22 C23 123.1(2) . . ? N21 C22 N13 113.3(2) . . ? C23 C22 N13 123.5(2) . . ? C24 C23 C22 118.0(3) . . ? C24 C23 H23 121 . . ? C22 C23 H23 121 . . ? C25 C24 C23 119.6(3) . . ? C25 C24 H24 120.2 . . ? C23 C24 H24 120.2 . . ? C24 C25 C26 118.9(3) . . ? C24 C25 H25 120.5 . . ? C26 C25 H25 120.5 . . ? N21 C26 C25 122.6(3) . . ? N21 C26 H26 118.7 . . ? C25 C26 H26 118.7 . . ? #===END