data_paul39 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H29 N3' _chemical_formula_sum 'C34 H29 N3' _chemical_formula_weight 479.60 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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.7255(12) _cell_length_b 10.8750(15) _cell_length_c 15.855(2) _cell_angle_alpha 98.469(2) _cell_angle_beta 101.687(2) _cell_angle_gamma 110.096(2) _cell_volume 1344.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 2966 _cell_measurement_theta_min 2.5681 _cell_measurement_theta_max 28.2027 _exptl_crystal_description needle _exptl_crystal_colour green _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.185 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 508 _exptl_absorpt_coefficient_mu 0.070 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.9560 _exptl_absorpt_correction_T_max 0.9931 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Bruker SMART APEX II CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15749 _diffrn_reflns_av_R_equivalents 0.0462 _diffrn_reflns_av_sigmaI/netI 0.0531 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 26.00 _reflns_number_total 5277 _reflns_number_gt 3689 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'SAINT+ ver. 6.2 (Bruker, 2001)' _computing_data_reduction 'SAINT+ ver. 6.2 (Bruker, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL ver. 6.12 (Sheldrick, 2001)' _computing_publication_material 'SHELXTL ver. 6.12 (Sheldrick, 2001)' _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.1672P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5277 _refine_ls_number_parameters 334 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0743 _refine_ls_R_factor_gt 0.0434 _refine_ls_wR_factor_ref 0.1083 _refine_ls_wR_factor_gt 0.0965 _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_restrained_S_all 1.008 _refine_ls_shift/su_max 0.050 _refine_ls_shift/su_mean 0.005 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 N1 N 1.31959(18) 0.91803(15) 0.42750(10) 0.0296(4) Uani 1 1 d . . . N2 N 1.6045(2) 1.35056(17) 0.48521(12) 0.0449(4) Uani 1 1 d . . . N3 N 0.21234(16) 0.31134(13) 0.15352(9) 0.0230(3) Uani 1 1 d . . . C1 C 0.7855(2) 0.69282(15) 0.22300(10) 0.0197(4) Uani 1 1 d . . . C2 C 0.8297(2) 0.83312(15) 0.27924(10) 0.0193(4) Uani 1 1 d . . . C3 C 0.9830(2) 0.94226(15) 0.30634(10) 0.0197(4) Uani 1 1 d . . . H3 H 1.0763 0.9381 0.2856 0.024 Uiso 1 1 calc R . . C4 C 0.9997(2) 1.05973(15) 0.36490(10) 0.0203(4) Uani 1 1 d . . . C5 C 0.8590(2) 1.06670(16) 0.39137(11) 0.0226(4) Uani 1 1 d . . . H5 H 0.8692 1.1474 0.4289 0.027 Uiso 1 1 calc R . . C6 C 0.7053(2) 0.95806(16) 0.36375(10) 0.0221(4) Uani 1 1 d . . . H6 H 0.6106 0.9634 0.3826 0.027 Uiso 1 1 calc R . . C7 C 0.6905(2) 0.84059(15) 0.30795(10) 0.0189(3) Uani 1 1 d . . . C8 C 0.5477(2) 0.71075(15) 0.27201(10) 0.0194(4) Uani 1 1 d . . . C9 C 0.3841(2) 0.66768(16) 0.28127(11) 0.0232(4) Uani 1 1 d . . . H9 H 0.3483 0.7274 0.3145 0.028 Uiso 1 1 calc R . . C10 C 0.2740(2) 0.53586(16) 0.24110(11) 0.0240(4) Uani 1 1 d . . . H10 H 0.1619 0.5049 0.2474 0.029 Uiso 1 1 calc R . . C11 C 0.3253(2) 0.44786(15) 0.19149(11) 0.0208(4) Uani 1 1 d . . . C12 C 0.4895(2) 0.49261(15) 0.18093(10) 0.0208(4) Uani 1 1 d . . . H12 H 0.5241 0.4339 0.1459 0.025 Uiso 1 1 calc R . . C13 C 0.6005(2) 0.62336(15) 0.22211(10) 0.0188(4) Uani 1 1 d . . . C14 C 0.8969(2) 0.62403(17) 0.26814(12) 0.0278(4) Uani 1 1 d . . . H14A H 0.8604 0.5316 0.2317 0.033 Uiso 1 1 calc R . . H14B H 1.0158 0.6740 0.2686 0.033 Uiso 1 1 calc R . . C15 C 0.8921(3) 0.61535(19) 0.36279(13) 0.0399(5) Uani 1 1 d . . . H15A H 0.7755 0.5639 0.3632 0.060 Uiso 1 1 calc R . . H15B H 0.9319 0.7064 0.4003 0.060 Uiso 1 1 calc R . . H15C H 0.9657 0.5702 0.3857 0.060 Uiso 1 1 calc R . . C16 C 0.8064(2) 0.69455(17) 0.12915(11) 0.0277(4) Uani 1 1 d . . . H16A H 0.9274 0.7458 0.1340 0.033 Uiso 1 1 calc R . . H16B H 0.7766 0.6008 0.0967 0.033 Uiso 1 1 calc R . . C17 C 0.7005(3) 0.7552(2) 0.07522(12) 0.0413(5) Uani 1 1 d . . . H17A H 0.7315 0.8491 0.1056 0.062 Uiso 1 1 calc R . . H17B H 0.5801 0.7040 0.0685 0.062 Uiso 1 1 calc R . . H17C H 0.7213 0.7520 0.0166 0.062 Uiso 1 1 calc R . . C18 C 0.2688(2) 0.20587(15) 0.16646(11) 0.0208(4) Uani 1 1 d . . . C19 C 0.4009(2) 0.22258(17) 0.23886(11) 0.0234(4) Uani 1 1 d . . . H19 H 0.4571 0.3068 0.2809 0.028 Uiso 1 1 calc R . . C20 C 0.4503(2) 0.11669(18) 0.24961(12) 0.0289(4) Uani 1 1 d . . . H20 H 0.5411 0.1292 0.2990 0.035 Uiso 1 1 calc R . . C21 C 0.3695(2) -0.00745(18) 0.18962(13) 0.0308(4) Uani 1 1 d . . . H21 H 0.4027 -0.0803 0.1982 0.037 Uiso 1 1 calc R . . C22 C 0.2399(2) -0.02341(17) 0.11719(12) 0.0308(4) Uani 1 1 d . . . H22 H 0.1841 -0.1078 0.0753 0.037 Uiso 1 1 calc R . . C23 C 0.1907(2) 0.08170(16) 0.10505(11) 0.0270(4) Uani 1 1 d . . . H23 H 0.1026 0.0695 0.0543 0.032 Uiso 1 1 calc R . . C24 C 0.0348(2) 0.28119(16) 0.12365(11) 0.0222(4) Uani 1 1 d . . . C25 C -0.0239(2) 0.35237(16) 0.06797(11) 0.0263(4) Uani 1 1 d . . . H25 H 0.0542 0.4204 0.0491 0.032 Uiso 1 1 calc R . . C26 C -0.1965(2) 0.32434(18) 0.03983(13) 0.0327(4) Uani 1 1 d . . . H26 H -0.2357 0.3738 0.0021 0.039 Uiso 1 1 calc R . . C27 C -0.3115(2) 0.22508(19) 0.06636(13) 0.0365(5) Uani 1 1 d . . . H27 H -0.4293 0.2067 0.0475 0.044 Uiso 1 1 calc R . . C28 C -0.2535(2) 0.15285(19) 0.12047(13) 0.0356(5) Uani 1 1 d . . . H28 H -0.3323 0.0829 0.1376 0.043 Uiso 1 1 calc R . . C29 C -0.0815(2) 0.18129(17) 0.15008(11) 0.0287(4) Uani 1 1 d . . . H29 H -0.0429 0.1324 0.1885 0.034 Uiso 1 1 calc R . . C30 C 1.1654(2) 1.17428(16) 0.40109(10) 0.0231(4) Uani 1 1 d . . . C31 C 1.1695(2) 1.31410(16) 0.40568(12) 0.0317(4) Uani 1 1 d . . . H31A H 1.0990 1.3310 0.4432 0.048 Uiso 1 1 calc R . . H31B H 1.1257 1.3232 0.3459 0.048 Uiso 1 1 calc R . . H31C H 1.2866 1.3795 0.4309 0.048 Uiso 1 1 calc R . . C32 C 1.3103(2) 1.15362(16) 0.42965(11) 0.0242(4) Uani 1 1 d . . . C33 C 1.3132(2) 1.02186(18) 0.42820(10) 0.0235(4) Uani 1 1 d . . . C34 C 1.4743(2) 1.26374(18) 0.46173(12) 0.0311(4) 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 N1 0.0240(8) 0.0321(9) 0.0286(8) -0.0003(7) 0.0037(7) 0.0110(7) N2 0.0332(10) 0.0341(9) 0.0470(11) 0.0015(8) 0.0011(8) -0.0030(8) N3 0.0180(7) 0.0173(7) 0.0298(8) 0.0039(6) 0.0036(6) 0.0043(6) C1 0.0190(9) 0.0183(8) 0.0198(8) 0.0018(7) 0.0064(7) 0.0055(7) C2 0.0220(9) 0.0201(8) 0.0168(8) 0.0043(7) 0.0052(7) 0.0092(7) C3 0.0202(9) 0.0217(9) 0.0180(8) 0.0054(7) 0.0057(7) 0.0084(7) C4 0.0239(9) 0.0177(8) 0.0177(8) 0.0046(7) 0.0048(7) 0.0064(7) C5 0.0288(10) 0.0179(8) 0.0204(9) 0.0016(7) 0.0052(7) 0.0104(7) C6 0.0218(9) 0.0235(9) 0.0231(9) 0.0038(7) 0.0075(7) 0.0111(7) C7 0.0207(9) 0.0207(8) 0.0172(8) 0.0054(7) 0.0047(7) 0.0102(7) C8 0.0200(9) 0.0196(8) 0.0176(8) 0.0034(7) 0.0034(7) 0.0079(7) C9 0.0226(9) 0.0230(9) 0.0255(9) 0.0039(7) 0.0082(7) 0.0103(7) C10 0.0184(9) 0.0250(9) 0.0281(9) 0.0061(7) 0.0078(7) 0.0073(7) C11 0.0197(9) 0.0176(8) 0.0219(9) 0.0051(7) 0.0034(7) 0.0044(7) C12 0.0228(9) 0.0187(8) 0.0211(9) 0.0038(7) 0.0063(7) 0.0083(7) C13 0.0203(9) 0.0205(8) 0.0161(8) 0.0046(7) 0.0047(7) 0.0085(7) C14 0.0229(9) 0.0217(9) 0.0360(10) 0.0014(8) 0.0033(8) 0.0100(8) C15 0.0429(12) 0.0350(11) 0.0393(12) 0.0129(9) -0.0013(10) 0.0173(10) C16 0.0275(10) 0.0247(9) 0.0236(9) -0.0023(7) 0.0108(8) 0.0024(8) C17 0.0487(13) 0.0441(12) 0.0259(10) 0.0111(9) 0.0091(9) 0.0113(10) C18 0.0204(9) 0.0181(8) 0.0239(9) 0.0052(7) 0.0089(7) 0.0055(7) C19 0.0248(9) 0.0225(9) 0.0221(9) 0.0047(7) 0.0086(7) 0.0071(7) C20 0.0284(10) 0.0340(10) 0.0313(10) 0.0147(8) 0.0131(8) 0.0147(8) C21 0.0342(11) 0.0273(10) 0.0436(11) 0.0164(9) 0.0223(9) 0.0172(8) C22 0.0347(11) 0.0183(9) 0.0374(11) 0.0021(8) 0.0173(9) 0.0053(8) C23 0.0260(10) 0.0236(9) 0.0256(9) 0.0024(7) 0.0065(8) 0.0045(8) C24 0.0193(9) 0.0207(8) 0.0229(9) -0.0007(7) 0.0047(7) 0.0062(7) C25 0.0252(10) 0.0208(9) 0.0298(10) 0.0048(8) 0.0056(8) 0.0068(7) C26 0.0311(11) 0.0254(10) 0.0388(11) -0.0007(8) 0.0019(9) 0.0153(8) C27 0.0207(10) 0.0329(11) 0.0498(12) -0.0059(9) 0.0059(9) 0.0113(9) C28 0.0272(10) 0.0329(11) 0.0433(12) 0.0039(9) 0.0166(9) 0.0058(9) C29 0.0273(10) 0.0303(10) 0.0276(10) 0.0067(8) 0.0101(8) 0.0085(8) C30 0.0281(10) 0.0214(9) 0.0162(8) 0.0023(7) 0.0083(7) 0.0048(7) C31 0.0374(11) 0.0191(9) 0.0314(10) 0.0027(8) 0.0076(9) 0.0046(8) C32 0.0252(9) 0.0204(9) 0.0195(9) -0.0002(7) 0.0060(7) 0.0018(7) C33 0.0161(9) 0.0290(10) 0.0184(9) -0.0014(7) 0.0025(7) 0.0041(7) C34 0.0293(11) 0.0267(10) 0.0274(10) 0.0018(8) 0.0043(8) 0.0029(9) _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 N1 C33 1.148(2) . ? N2 C34 1.144(2) . ? N3 C18 1.420(2) . ? N3 C24 1.428(2) . ? N3 C11 1.424(2) . ? C1 C2 1.525(2) . ? C1 C13 1.525(2) . ? C1 C16 1.538(2) . ? C1 C14 1.547(2) . ? C2 C3 1.381(2) . ? C2 C7 1.404(2) . ? C3 C4 1.408(2) . ? C3 H3 0.9500 . ? C4 C5 1.397(2) . ? C4 C30 1.479(2) . ? C5 C6 1.381(2) . ? C5 H5 0.9500 . ? C6 C7 1.393(2) . ? C6 H6 0.9500 . ? C7 C8 1.462(2) . ? C8 C9 1.387(2) . ? C8 C13 1.403(2) . ? C9 C10 1.386(2) . ? C9 H9 0.9500 . ? C10 C11 1.397(2) . ? C10 H10 0.9500 . ? C11 C12 1.399(2) . ? C12 C13 1.382(2) . ? C12 H12 0.9500 . ? C14 C15 1.526(3) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.512(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C19 1.392(2) . ? C18 C23 1.396(2) . ? C19 C20 1.382(2) . ? C19 H19 0.9500 . ? C20 C21 1.386(2) . ? C20 H20 0.9500 . ? C21 C22 1.381(3) . ? C21 H21 0.9500 . ? C22 C23 1.377(2) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C24 C25 1.389(2) . ? C24 C29 1.391(2) . ? C25 C26 1.390(2) . ? C25 H25 0.9500 . ? C26 C27 1.382(3) . ? C26 H26 0.9500 . ? C27 C28 1.380(3) . ? C27 H27 0.9500 . ? C28 C29 1.386(2) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 C32 1.359(2) . ? C30 C31 1.499(2) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 C33 1.439(2) . ? C32 C34 1.445(2) . ? 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 C18 N3 C24 119.46(13) . . ? C18 N3 C11 119.65(13) . . ? C24 N3 C11 118.85(13) . . ? C2 C1 C13 101.09(12) . . ? C2 C1 C16 112.85(13) . . ? C13 C1 C16 112.09(13) . . ? C2 C1 C14 110.65(13) . . ? C13 C1 C14 111.44(13) . . ? C16 C1 C14 108.62(13) . . ? C3 C2 C7 120.24(14) . . ? C3 C2 C1 128.95(14) . . ? C7 C2 C1 110.72(13) . . ? C2 C3 C4 119.46(15) . . ? C2 C3 H3 120.3 . . ? C4 C3 H3 120.3 . . ? C5 C4 C3 119.60(14) . . ? C5 C4 C30 119.45(14) . . ? C3 C4 C30 120.93(14) . . ? C6 C5 C4 120.96(14) . . ? C6 C5 H5 119.5 . . ? C4 C5 H5 119.5 . . ? C7 C6 C5 119.28(15) . . ? C7 C6 H6 120.4 . . ? C5 C6 H6 120.4 . . ? C6 C7 C2 120.39(14) . . ? C6 C7 C8 130.80(15) . . ? C2 C7 C8 108.77(13) . . ? C9 C8 C13 120.82(15) . . ? C9 C8 C7 130.84(14) . . ? C13 C8 C7 108.34(14) . . ? C10 C9 C8 118.71(15) . . ? C10 C9 H9 120.6 . . ? C8 C9 H9 120.6 . . ? C9 C10 C11 120.96(15) . . ? C9 C10 H10 119.5 . . ? C11 C10 H10 119.5 . . ? C10 C11 C12 120.09(14) . . ? C10 C11 N3 120.10(15) . . ? C12 C11 N3 119.79(14) . . ? C13 C12 C11 119.10(14) . . ? C13 C12 H12 120.4 . . ? C11 C12 H12 120.4 . . ? C12 C13 C8 120.30(15) . . ? C12 C13 C1 128.63(14) . . ? C8 C13 C1 111.06(13) . . ? C15 C14 C1 115.33(14) . . ? C15 C14 H14A 108.4 . . ? C1 C14 H14A 108.4 . . ? C15 C14 H14B 108.4 . . ? C1 C14 H14B 108.4 . . ? H14A C14 H14B 107.5 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C1 114.94(14) . . ? C17 C16 H16A 108.5 . . ? C1 C16 H16A 108.5 . . ? C17 C16 H16B 108.5 . . ? C1 C16 H16B 108.5 . . ? H16A C16 H16B 107.5 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 C23 118.64(15) . . ? C19 C18 N3 121.89(14) . . ? C23 C18 N3 119.47(15) . . ? C20 C19 C18 120.01(16) . . ? C20 C19 H19 120.0 . . ? C18 C19 H19 120.0 . . ? C19 C20 C21 121.14(17) . . ? C19 C20 H20 119.4 . . ? C21 C20 H20 119.4 . . ? C20 C21 C22 118.80(16) . . ? C20 C21 H21 120.6 . . ? C22 C21 H21 120.6 . . ? C23 C22 C21 120.71(16) . . ? C23 C22 H22 119.6 . . ? C21 C22 H22 119.6 . . ? C22 C23 C18 120.67(17) . . ? C22 C23 H23 119.7 . . ? C18 C23 H23 119.7 . . ? C25 C24 C29 119.11(16) . . ? C25 C24 N3 120.14(15) . . ? C29 C24 N3 120.75(15) . . ? C24 C25 C26 120.18(16) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C27 C26 C25 120.49(17) . . ? C27 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? C28 C27 C26 119.31(17) . . ? C28 C27 H27 120.3 . . ? C26 C27 H27 120.3 . . ? C27 C28 C29 120.72(18) . . ? C27 C28 H28 119.6 . . ? C29 C28 H28 119.6 . . ? C28 C29 C24 120.16(17) . . ? C28 C29 H29 119.9 . . ? C24 C29 H29 119.9 . . ? C32 C30 C4 120.99(15) . . ? C32 C30 C31 120.76(15) . . ? C4 C30 C31 118.24(15) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 C33 123.07(15) . . ? C30 C32 C34 121.84(16) . . ? C33 C32 C34 115.07(15) . . ? N1 C33 C32 178.42(17) . . ? N2 C34 C32 178.4(2) . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C13 C1 C2 C3 177.86(16) . . . . ? C16 C1 C2 C3 -62.2(2) . . . . ? C14 C1 C2 C3 59.7(2) . . . . ? C13 C1 C2 C7 1.35(17) . . . . ? C16 C1 C2 C7 121.25(15) . . . . ? C14 C1 C2 C7 -116.81(15) . . . . ? C7 C2 C3 C4 1.7(2) . . . . ? C1 C2 C3 C4 -174.49(15) . . . . ? C2 C3 C4 C5 -3.1(2) . . . . ? C2 C3 C4 C30 174.93(15) . . . . ? C3 C4 C5 C6 2.6(2) . . . . ? C30 C4 C5 C6 -175.46(15) . . . . ? C4 C5 C6 C7 -0.7(2) . . . . ? C5 C6 C7 C2 -0.7(2) . . . . ? C5 C6 C7 C8 177.20(16) . . . . ? C3 C2 C7 C6 0.2(2) . . . . ? C1 C2 C7 C6 177.03(14) . . . . ? C3 C2 C7 C8 -178.16(14) . . . . ? C1 C2 C7 C8 -1.30(18) . . . . ? C6 C7 C8 C9 1.8(3) . . . . ? C2 C7 C8 C9 179.87(16) . . . . ? C6 C7 C8 C13 -177.43(16) . . . . ? C2 C7 C8 C13 0.67(18) . . . . ? C13 C8 C9 C10 0.8(2) . . . . ? C7 C8 C9 C10 -178.35(16) . . . . ? C8 C9 C10 C11 -0.6(2) . . . . ? C9 C10 C11 C12 -0.7(2) . . . . ? C9 C10 C11 N3 177.63(15) . . . . ? C18 N3 C11 C10 -130.03(16) . . . . ? C24 N3 C11 C10 33.7(2) . . . . ? C18 N3 C11 C12 48.3(2) . . . . ? C24 N3 C11 C12 -148.04(15) . . . . ? C10 C11 C12 C13 1.7(2) . . . . ? N3 C11 C12 C13 -176.59(14) . . . . ? C11 C12 C13 C8 -1.5(2) . . . . ? C11 C12 C13 C1 177.71(15) . . . . ? C9 C8 C13 C12 0.3(2) . . . . ? C7 C8 C13 C12 179.58(14) . . . . ? C9 C8 C13 C1 -179.07(14) . . . . ? C7 C8 C13 C1 0.23(18) . . . . ? C2 C1 C13 C12 179.78(16) . . . . ? C16 C1 C13 C12 59.3(2) . . . . ? C14 C1 C13 C12 -62.6(2) . . . . ? C2 C1 C13 C8 -0.93(17) . . . . ? C16 C1 C13 C8 -121.37(15) . . . . ? C14 C1 C13 C8 116.65(15) . . . . ? C2 C1 C14 C15 55.00(19) . . . . ? C13 C1 C14 C15 -56.65(19) . . . . ? C16 C1 C14 C15 179.39(14) . . . . ? C2 C1 C16 C17 -58.69(19) . . . . ? C13 C1 C16 C17 54.65(19) . . . . ? C14 C1 C16 C17 178.22(15) . . . . ? C24 N3 C18 C19 -138.86(16) . . . . ? C11 N3 C18 C19 24.7(2) . . . . ? C24 N3 C18 C23 41.3(2) . . . . ? C11 N3 C18 C23 -155.07(15) . . . . ? C23 C18 C19 C20 -1.1(2) . . . . ? N3 C18 C19 C20 179.08(15) . . . . ? C18 C19 C20 C21 -0.5(2) . . . . ? C19 C20 C21 C22 1.3(3) . . . . ? C20 C21 C22 C23 -0.5(3) . . . . ? C21 C22 C23 C18 -1.1(3) . . . . ? C19 C18 C23 C22 1.9(2) . . . . ? N3 C18 C23 C22 -178.30(15) . . . . ? C18 N3 C24 C25 -145.84(15) . . . . ? C11 N3 C24 C25 50.4(2) . . . . ? C18 N3 C24 C29 34.6(2) . . . . ? C11 N3 C24 C29 -129.16(16) . . . . ? C29 C24 C25 C26 0.5(2) . . . . ? N3 C24 C25 C26 -179.13(15) . . . . ? C24 C25 C26 C27 -0.4(3) . . . . ? C25 C26 C27 C28 -0.7(3) . . . . ? C26 C27 C28 C29 1.7(3) . . . . ? C27 C28 C29 C24 -1.6(3) . . . . ? C25 C24 C29 C28 0.5(2) . . . . ? N3 C24 C29 C28 -179.86(15) . . . . ? C5 C4 C30 C32 135.54(17) . . . . ? C3 C4 C30 C32 -42.5(2) . . . . ? C5 C4 C30 C31 -44.3(2) . . . . ? C3 C4 C30 C31 137.67(16) . . . . ? C4 C30 C32 C33 -1.0(2) . . . . ? C31 C30 C32 C33 178.88(16) . . . . ? C4 C30 C32 C34 177.34(15) . . . . ? C31 C30 C32 C34 -2.8(2) . . . . ? C30 C32 C33 N1 170(100) . . . . ? C34 C32 C33 N1 -9(7) . . . . ? C30 C32 C34 N2 -91(8) . . . . ? C33 C32 C34 N2 88(8) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.252 _refine_diff_density_min -0.213 _refine_diff_density_rms 0.040 _publ_section_references ; Bruker (2001). SAINTPlus for NT. Data Reduction and Correction Program v. 6.2, Bruker AXS, Madison, Wisconsin, USA. Bruker (2005). APEX2 software package. Bruker Molecular Analysis Research Tool, v. 1.27. Bruker AXS, Madison, Wisconsin, USA. Sheldrick G.M. (2003). SADABS v.2.03, Bruker/Siemens Area Detector Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA. Sheldrick G.M. (2001). SHELXTL NT v. 6.12, Structure Determination Software Suite, Bruker AXS, Madison, Wisconsin, USA. ;