Supplementary Material (ESI) for Perkin Transactions This journal is © The Royal Society of Chemistry 2001 \par X-Sun-Charset: us-ascii \par X-Sun-Content-Lines: 510 \par \par data_ac101 \par \par _database_code_CSD\tab 157788 \par \par \par _journal_coden_Cambridge 207 \par \par loop_ \par _publ_author_name \par 'Burke, Luke A.' \par 'Butler,R.' \par 'Coyne, Anthony G.' \par 'Cunningham, D.' \par 'McArdle, P.' \par \par _publ_contact_author \par ; \par Prof R Butler \par Chemistry Department \par University College Galway \par Galway \par IRELAND \par ; \par \par _audit_creation_method SHELXL-97 \par _chemical_name_systematic \par ; \par ? \par ; \par _chemical_name_common ? \par _chemical_melting_point ? \par _chemical_formula_moiety ? \par _chemical_formula_sum \par 'C19 H17 N5 O2' \par _chemical_formula_weight 347.38 \par \par loop_ \par _atom_type_symbol \par _atom_type_description \par _atom_type_scat_dispersion_real \par _atom_type_scat_dispersion_imag \par _atom_type_scat_source \par 'C' 'C' 0.0033 0.0016 \par 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' \par 'H' 'H' 0.0000 0.0000 \par 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' \par 'N' 'N' 0.0061 0.0033 \par 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' \par 'O' 'O' 0.0106 0.0060 \par 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' \par \par _symmetry_cell_setting Triclinic \par _symmetry_space_group_name_H-M P-1 \par \par loop_ \par _symmetry_equiv_pos_as_xyz \par 'x, y, z' \par '-x, -y, -z' \par \par _cell_length_a 10.7550(10) \par _cell_length_b 13.375(2) \par _cell_length_c 13.4250(10) \par _cell_angle_alpha 112.950(10) \par _cell_angle_beta 93.050(10) \par _cell_angle_gamma 99.400(10) \par _cell_volume 1739.8(3) \par _cell_formula_units_Z 4 \par _cell_measurement_temperature 293(2) \par _cell_measurement_reflns_used 25 \par _cell_measurement_theta_min 12 \par _cell_measurement_theta_max 18 \par \par _exptl_crystal_description Parallelepiped \par _exptl_crystal_colour Colourless \par _exptl_crystal_size_max 0.65 \par _exptl_crystal_size_mid 0.53 \par _exptl_crystal_size_min 0.32 \par _exptl_crystal_density_meas ? \par _exptl_crystal_density_diffrn 1.326 \par _exptl_crystal_density_method 'not measured' \par _exptl_crystal_F_000 728 \par _exptl_absorpt_coefficient_mu 0.090 \par _exptl_absorpt_correction_type ? \par _exptl_absorpt_correction_T_min 0.9437 \par _exptl_absorpt_correction_T_max 0.9717 \par _exptl_absorpt_process_details ? \par \par _exptl_special_details \par ; \par ? \par ; \par \par _diffrn_ambient_temperature 293(2) \par _diffrn_radiation_wavelength 0.71069 \par _diffrn_radiation_type MoK\\a \par _diffrn_radiation_source 'fine-focus sealed tube' \par _diffrn_radiation_monochromator graphite \par _diffrn_measurement_device_type '4-circle diffractometer' \par _diffrn_measurement_method 'scintillation counter' \par _diffrn_detector_area_resol_mean ? \par _diffrn_standards_number ? \par _diffrn_standards_interval_count ? \par _diffrn_standards_interval_time ? \par _diffrn_standards_decay_% ? \par _diffrn_reflns_number 4843 \par _diffrn_reflns_av_R_equivalents 0.0412 \par _diffrn_reflns_av_sigmaI/netI 0.0323 \par _diffrn_reflns_limit_h_min 0 \par _diffrn_reflns_limit_h_max 12 \par _diffrn_reflns_limit_k_min -15 \par _diffrn_reflns_limit_k_max 6 \par _diffrn_reflns_limit_l_min -15 \par _diffrn_reflns_limit_l_max 15 \par _diffrn_reflns_theta_min 2.30 \par _diffrn_reflns_theta_max 23.98 \par _reflns_number_total 4513 \par _reflns_number_gt 3379 \par _reflns_threshold_expression >2sigma(I) \par \par _computing_data_collection ? \par _computing_cell_refinement ? \par _computing_data_reduction ? \par _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' \par _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' \par _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' \par _computing_publication_material 'SHELXL-97/2 (Sheldrick,1997)' \par \par _refine_special_details \par ; \par Refinement of F^2^ against ALL reflections. The weighted R-factor wR and \par goodness of fit S are based on F^2^, conventional R-factors R are based \par on F, with F set to zero for negative F^2^. The threshold expression of \par F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is \par not relevant to the choice of reflections for refinement. R-factors based \par on F^2^ are statistically about twice as large as those based on F, and R- \par factors based on ALL data will be even larger. \par ; \par \par _refine_ls_structure_factor_coef Fsqd \par _refine_ls_matrix_type full \par _refine_ls_weighting_scheme calc \par _refine_ls_weighting_details \par 'calc w=1/[\\s^2^(Fo^2^)+(0.1023P)^2^+0.7791P] where P=(Fo^2^+2Fc^2^)/3' \par _atom_sites_solution_primary direct \par _atom_sites_solution_secondary difmap \par _atom_sites_solution_hydrogens geom \par _refine_ls_hydrogen_treatment mixed \par _refine_ls_extinction_method none \par _refine_ls_extinction_coef ? \par _refine_ls_number_reflns 4513 \par _refine_ls_number_parameters 475 \par _refine_ls_number_restraints 0 \par _refine_ls_R_factor_all 0.0751 \par _refine_ls_R_factor_gt 0.0583 \par _refine_ls_wR_factor_ref 0.1825 \par _refine_ls_wR_factor_gt 0.1726 \par _refine_ls_goodness_of_fit_ref 1.097 \par _refine_ls_restrained_S_all 1.097 \par _refine_ls_shift/su_max 0.000 \par _refine_ls_shift/su_mean 0.000 \par \par loop_ \par _atom_site_label \par _atom_site_type_symbol \par _atom_site_fract_x \par _atom_site_fract_y \par _atom_site_fract_z \par _atom_site_U_iso_or_equiv \par _atom_site_adp_type \par _atom_site_occupancy \par _atom_site_symetry_multiplicity \par _atom_site_calc_flag \par _atom_site_refinement_flags \par _atom_site_disorder_assembly \par _atom_site_disorder_group \par O19 O 0.85436(18) 0.24008(19) 0.47661(16) 0.0514(6) Uani 1 1 d . . . \par O15 O 1.1853(2) 0.3804(2) 0.75176(16) 0.0572(7) Uani 1 1 d . . . \par N17 N 0.9953(2) 0.3174(2) 0.63660(18) 0.0410(6) Uani 1 1 d . . . \par N4 N 1.1916(2) 0.3326(2) 0.42611(19) 0.0408(6) Uani 1 1 d . . . \par N5 N 1.1161(2) 0.4148(2) 0.4626(2) 0.0457(7) Uani 1 1 d . . . \par N12 N 0.9219(3) 0.2228(3) 0.2393(2) 0.0594(8) Uani 1 1 d . . . \par N14 N 1.2318(3) 0.0789(3) 0.2632(2) 0.0691(10) Uani 1 1 d . . . \par O119 O 0.8814(2) 0.9759(2) 0.28371(18) 0.0735(8) Uani 1 1 d . . . \par O115 O 0.5830(2) 0.8878(3) -0.00757(19) 0.0853(10) Uani 1 1 d . . . \par N117 N 0.7504(2) 0.9102(2) 0.11952(19) 0.0458(7) Uani 1 1 d . . . \par N104 N 0.5311(2) 0.9139(2) 0.31466(18) 0.0409(7) Uani 1 1 d . . . \par N105 N 0.5922(2) 0.8236(2) 0.2957(2) 0.0458(7) Uani 1 1 d . . . \par N114 N 0.5089(3) 1.1779(3) 0.4673(2) 0.0673(9) Uani 1 1 d . . . \par N112 N 0.7857(3) 1.0102(3) 0.5202(2) 0.0664(9) Uani 1 1 d . . . \par C6A C 1.2940(3) 0.5273(3) 0.6015(3) 0.0488(9) Uani 1 1 d . . . \par C10A C 1.3489(3) 0.4350(3) 0.5862(2) 0.0432(8) Uani 1 1 d . . . \par C10B C 1.2728(3) 0.3235(2) 0.5139(2) 0.0413(8) Uani 1 1 d . . . \par H10B H 1.3326 0.2767 0.4791 0.054 Uiso 1 1 calc R . . \par C16A C 0.4432(3) 0.7224(3) 0.1302(2) 0.0497(9) Uani 1 1 d . . . \par C20A C 0.4039(3) 0.8181(3) 0.1343(2) 0.0473(8) Uani 1 1 d . . . \par C20B C 0.4699(3) 0.9271(3) 0.2197(2) 0.0421(8) Uani 1 1 d . . . \par H20B H 0.4058 0.9724 0.2456 0.055 Uiso 1 1 calc R . . \par C1 C 1.1803(3) 0.2580(2) 0.5635(2) 0.0401(7) Uani 1 1 d . . . \par H1 H 1.2209 0.2040 0.5785 0.052 Uiso 1 1 calc R . . \par C2 C 1.0647(3) 0.1984(2) 0.4768(2) 0.0389(7) Uani 1 1 d . . . \par H2 H 1.0462 0.1185 0.4580 0.051 Uiso 1 1 calc R . . \par C3 C 1.1029(3) 0.2247(2) 0.3782(2) 0.0407(8) Uani 1 1 d . . . \par C6 C 1.1677(3) 0.5049(3) 0.5424(3) 0.0489(8) Uani 1 1 d . . . \par H6 H 1.1212 0.5609 0.5650 0.064 Uiso 1 1 calc R . . \par C7 C 1.3579(3) 0.6323(3) 0.6699(3) 0.0699(12) Uani 1 1 d . . . \par H7 H 1.3194 0.6927 0.6819 0.091 Uiso 1 1 calc R . . \par C8 C 1.4779(4) 0.6480(4) 0.7203(4) 0.0888(15) Uani 1 1 d . . . \par H8 H 1.5219 0.7190 0.7652 0.115 Uiso 1 1 calc R . . \par C9 C 1.5332(3) 0.5568(3) 0.7038(4) 0.0785(13) Uani 1 1 d . . . \par H9 H 1.6144 0.5674 0.7385 0.102 Uiso 1 1 calc R . . \par C10 C 1.4705(3) 0.4517(3) 0.6373(3) 0.0558(9) Uani 1 1 d . . . \par H10 H 1.5093 0.3917 0.6264 0.072 Uiso 1 1 calc R . . \par C11 C 0.9980(3) 0.2258(3) 0.3024(2) 0.0445(8) Uani 1 1 d . . . \par C13 C 1.1749(3) 0.1407(3) 0.3119(2) 0.0475(8) Uani 1 1 d . . . \par C16 C 1.1256(3) 0.3268(2) 0.6629(2) 0.0399(7) Uani 1 1 d . . . \par C18 C 0.9564(3) 0.2530(2) 0.5265(2) 0.0394(7) Uani 1 1 d . . . \par C20 C 0.9128(3) 0.3768(3) 0.7195(2) 0.0503(9) Uani 1 1 d . . . \par C21 C 0.9609(5) 0.5011(4) 0.7539(4) 0.0951(16) Uani 1 1 d . . . \par H21A H 0.9119 0.5418 0.8075 0.133 Uiso 1 1 calc R . . \par H21B H 0.9524 0.5188 0.6914 0.133 Uiso 1 1 calc R . . \par H21C H 1.0487 0.5207 0.7843 0.133 Uiso 1 1 calc R . . \par C22 C 0.9260(5) 0.3467(5) 0.8150(4) 0.117(2) Uani 1 1 d . . . \par H22A H 0.8696 0.3797 0.8656 0.164 Uiso 1 1 calc R . . \par H22B H 1.0120 0.3734 0.8503 0.164 Uiso 1 1 calc R . . \par H22C H 0.9049 0.2676 0.7905 0.164 Uiso 1 1 calc R . . \par C23 C 0.7745(4) 0.3494(5) 0.6725(3) 0.0950(17) Uani 1 1 d . . . \par H23A H 0.7446 0.2705 0.6426 0.133 Uiso 1 1 calc R . . \par H23B H 0.7657 0.3758 0.6160 0.133 Uiso 1 1 calc R . . \par H23C H 0.7253 0.3843 0.7291 0.133 Uiso 1 1 calc R . . \par C101 C 0.5771(3) 0.9952(3) 0.1827(2) 0.0448(8) Uani 1 1 d . . . \par H101 H 0.5474 1.0556 0.1709 0.058 Uiso 1 1 calc R . . \par C102 C 0.6863(3) 1.0400(3) 0.2754(2) 0.0424(7) Uani 1 1 d . . . \par H102 H 0.7191 1.1193 0.2972 0.055 Uiso 1 1 calc R . . \par C103 C 0.6274(3) 1.0163(2) 0.3695(2) 0.0405(7) Uani 1 1 d . . . \par C106 C 0.5458(3) 0.7350(3) 0.2118(3) 0.0514(8) Uani 1 1 d . . . \par H106 H 0.5806 0.6731 0.2020 0.067 Uiso 1 1 calc R . . \par C107 C 0.3892(3) 0.6210(3) 0.0456(3) 0.0676(11) Uani 1 1 d . . . \par H107 H 0.4152 0.5569 0.0425 0.088 Uiso 1 1 calc R . . \par C108 C 0.2978(4) 0.6148(4) -0.0334(3) 0.0822(14) Uani 1 1 d . . . \par H108 H 0.2619 0.5468 -0.0897 0.107 Uiso 1 1 calc R . . \par C109 C 0.2597(4) 0.7100(4) -0.0289(3) 0.0815(14) Uani 1 1 d . . . \par H109 H 0.1988 0.7058 -0.0830 0.106 Uiso 1 1 calc R . . \par C110 C 0.3104(3) 0.8109(3) 0.0544(3) 0.0635(10) Uani 1 1 d . . . \par H110 H 0.2824 0.8741 0.0574 0.083 Uiso 1 1 calc R . . \par C111 C 0.7177(3) 1.0095(3) 0.4524(2) 0.0458(8) Uani 1 1 d . . . \par C113 C 0.5605(3) 1.1083(3) 0.4273(2) 0.0453(8) Uani 1 1 d . . . \par C116 C 0.6327(3) 0.9253(3) 0.0854(2) 0.0505(9) Uani 1 1 d . . . \par C118 C 0.7859(3) 0.9720(3) 0.2300(2) 0.0460(8) Uani 1 1 d . . . \par C120 C 0.8274(3) 0.8359(3) 0.0445(3) 0.0562(9) Uani 1 1 d . . . \par C121 C 0.8259(9) 0.8469(10) -0.0574(6) 0.260(6) Uani 1 1 d . . . \par H12A H 0.8514 0.9237 -0.0442 0.364 Uiso 1 1 calc R . . \par H12B H 0.7417 0.8187 -0.0964 0.364 Uiso 1 1 calc R . . \par H12C H 0.8838 0.8057 -0.1000 0.364 Uiso 1 1 calc R . . \par C122 C 0.7676(8) 0.7204(5) 0.0241(7) 0.207(4) Uani 1 1 d . . . \par H12D H 0.6822 0.7035 -0.0113 0.290 Uiso 1 1 calc R . . \par H12E H 0.7662 0.7128 0.0922 0.290 Uiso 1 1 calc R . . \par H12F H 0.8157 0.6703 -0.0218 0.290 Uiso 1 1 calc R . . \par C123 C 0.9571(6) 0.8513(7) 0.0949(5) 0.182(4) Uani 1 1 d . . . \par H12G H 1.0031 0.8048 0.0427 0.255 Uiso 1 1 calc R . . \par H12H H 0.9544 0.8318 0.1565 0.255 Uiso 1 1 calc R . . \par H12I H 0.9987 0.9274 0.1185 0.255 Uiso 1 1 calc R . . \par \par loop_ \par _atom_site_aniso_label \par _atom_site_aniso_U_11 \par _atom_site_aniso_U_22 \par _atom_site_aniso_U_33 \par _atom_site_aniso_U_23 \par _atom_site_aniso_U_13 \par _atom_site_aniso_U_12 \par O19 0.0382(11) 0.0559(16) 0.0509(12) 0.0133(11) -0.0018(9) 0.0078(12) \par O15 0.0562(13) 0.0609(17) 0.0417(12) 0.0093(11) -0.0066(10) 0.0108(13) \par N17 0.0415(13) 0.0384(16) 0.0424(13) 0.0147(12) 0.0037(10) 0.0110(13) \par N4 0.0353(12) 0.0393(17) 0.0476(13) 0.0156(12) 0.0022(10) 0.0132(13) \par N5 0.0423(14) 0.0393(18) 0.0618(16) 0.0238(14) 0.0029(12) 0.0173(15) \par N12 0.0532(16) 0.072(2) 0.0558(16) 0.0285(15) -0.0051(13) 0.0159(17) \par N14 0.0730(19) 0.074(2) 0.0572(16) 0.0131(16) 0.0081(15) 0.041(2) \par O119 0.0511(13) 0.097(2) 0.0580(14) 0.0095(13) -0.0074(11) 0.0351(15) \par O115 0.0665(15) 0.131(3) 0.0466(14) 0.0231(15) -0.0020(12) 0.0233(18) \par N117 0.0474(14) 0.0464(18) 0.0438(13) 0.0176(12) 0.0062(11) 0.0115(14) \par N104 0.0401(13) 0.0326(16) 0.0455(13) 0.0106(12) 0.0003(11) 0.0101(14) \par N105 0.0507(14) 0.0335(17) 0.0534(15) 0.0164(13) 0.0032(12) 0.0131(15) \par N114 0.0667(18) 0.056(2) 0.0709(18) 0.0105(16) 0.0077(15) 0.0285(19) \par N112 0.078(2) 0.055(2) 0.0608(17) 0.0202(15) -0.0165(16) 0.0167(18) \par C6A 0.0427(16) 0.038(2) 0.0639(19) 0.0184(16) 0.0019(15) 0.0115(19) \par C10A 0.0363(15) 0.037(2) 0.0500(16) 0.0114(15) 0.0010(13) 0.0084(17) \par C10B 0.0356(14) 0.0391(19) 0.0500(16) 0.0152(14) 0.0024(13) 0.0175(16) \par C16A 0.0416(16) 0.041(2) 0.0532(18) 0.0055(16) 0.0059(14) 0.0057(18) \par C20A 0.0373(15) 0.046(2) 0.0477(16) 0.0093(15) 0.0027(13) 0.0059(17) \par C20B 0.0361(15) 0.040(2) 0.0465(16) 0.0124(14) -0.0010(13) 0.0129(16) \par C1 0.0442(16) 0.0294(17) 0.0474(15) 0.0158(13) -0.0025(13) 0.0117(15) \par C2 0.0442(15) 0.0281(17) 0.0413(15) 0.0104(13) -0.0016(12) 0.0103(15) \par C3 0.0405(15) 0.040(2) 0.0403(14) 0.0115(14) 0.0009(12) 0.0175(17) \par C6 0.0451(17) 0.032(2) 0.070(2) 0.0203(17) 0.0013(16) 0.0124(17) \par C7 0.063(2) 0.031(2) 0.102(3) 0.015(2) -0.006(2) 0.007(2) \par C8 0.069(3) 0.044(3) 0.125(4) 0.013(2) -0.027(2) 0.001(3) \par C9 0.048(2) 0.058(3) 0.105(3) 0.015(2) -0.026(2) 0.002(2) \par C10 0.0373(16) 0.046(2) 0.075(2) 0.0157(18) -0.0053(16) 0.0093(18) \par C11 0.0427(16) 0.044(2) 0.0473(16) 0.0166(15) 0.0045(14) 0.0136(16) \par C13 0.0477(17) 0.049(2) 0.0410(16) 0.0114(15) 0.0007(14) 0.0165(18) \par C16 0.0454(16) 0.0310(18) 0.0409(15) 0.0144(14) -0.0026(13) 0.0042(16) \par C18 0.0391(16) 0.0318(19) 0.0449(15) 0.0145(14) 0.0007(13) 0.0045(15) \par C20 0.0516(17) 0.055(2) 0.0428(16) 0.0145(15) 0.0101(14) 0.0194(19) \par C21 0.116(4) 0.078(3) 0.086(3) 0.014(2) 0.028(3) 0.048(3) \par C22 0.123(4) 0.201(6) 0.089(3) 0.091(4) 0.055(3) 0.099(4) \par C23 0.063(2) 0.139(5) 0.071(2) 0.020(3) 0.016(2) 0.045(3) \par C101 0.0427(16) 0.040(2) 0.0529(17) 0.0213(15) -0.0030(14) 0.0093(16) \par C102 0.0403(15) 0.0322(18) 0.0501(16) 0.0128(14) -0.0021(13) 0.0074(15) \par C103 0.0408(15) 0.0308(18) 0.0449(15) 0.0100(14) -0.0009(13) 0.0096(16) \par C106 0.0545(18) 0.033(2) 0.0613(19) 0.0121(16) 0.0089(16) 0.0118(18) \par C107 0.063(2) 0.046(2) 0.069(2) -0.0007(18) 0.0073(18) 0.005(2) \par C108 0.068(2) 0.067(3) 0.065(2) -0.012(2) -0.004(2) -0.007(3) \par C109 0.065(2) 0.089(4) 0.060(2) 0.004(2) -0.0159(19) 0.007(3) \par C110 0.0477(18) 0.063(3) 0.062(2) 0.0106(19) -0.0120(16) 0.007(2) \par C111 0.0488(17) 0.0336(19) 0.0497(17) 0.0120(14) -0.0035(14) 0.0100(16) \par C113 0.0452(17) 0.038(2) 0.0458(16) 0.0095(14) -0.0022(14) 0.0099(18) \par C116 0.0477(17) 0.055(2) 0.0466(17) 0.0217(16) -0.0001(14) 0.0040(18) \par C118 0.0400(16) 0.045(2) 0.0482(17) 0.0142(15) 0.0001(13) 0.0091(17) \par C120 0.0552(19) 0.064(3) 0.0484(17) 0.0168(17) 0.0163(15) 0.019(2) \par C121 0.313(11) 0.486(17) 0.157(6) 0.209(9) 0.175(7) 0.313(13) \par C122 0.206(7) 0.084(5) 0.294(10) 0.011(6) 0.171(7) 0.051(5) \par C123 0.124(5) 0.255(9) 0.109(4) -0.023(5) 0.007(4) 0.128(6) \par \par _geom_special_details \par ; \par All esds (except the esd in the dihedral angle between two l.s. planes) \par are estimated using the full covariance matrix. The cell esds are taken \par into account individually in the estimation of esds in distances, angles \par and torsion angles; correlations between esds in cell parameters are only \par used when they are defined by crystal symmetry. An approximate (isotropic) \par treatment of cell esds is used for estimating esds involving l.s. planes. \par ; \par \par loop_ \par _geom_bond_atom_site_label_1 \par _geom_bond_atom_site_label_2 \par _geom_bond_distance \par _geom_bond_site_symmetry_2 \par _geom_bond_publ_flag \par O19 C18 1.205(3) . ? \par O15 C16 1.204(3) . ? \par N17 C18 1.387(4) . ? \par N17 C16 1.401(4) . ? \par N17 C20 1.517(4) . ? \par N4 N5 1.422(3) . ? \par N4 C3 1.471(4) . ? \par N4 C10B 1.485(3) . ? \par N5 C6 1.272(4) . ? \par N12 C11 1.131(3) . ? \par N14 C13 1.128(4) . ? \par O119 C118 1.204(3) . ? \par O115 C116 1.203(4) . ? \par N117 C118 1.382(4) . ? \par N117 C116 1.395(4) . ? \par N117 C120 1.505(4) . ? \par N104 N105 1.411(3) . ? \par N104 C103 1.469(4) . ? \par N104 C20B 1.487(3) . ? \par N105 C106 1.276(4) . ? \par N114 C113 1.129(4) . ? \par N112 C111 1.132(4) . ? \par C6A C7 1.378(5) . ? \par C6A C10A 1.403(4) . ? \par C6A C6 1.460(4) . ? \par C10A C10 1.386(4) . ? \par C10A C10B 1.491(4) . ? \par C10B C1 1.562(4) . ? \par C16A C107 1.392(5) . ? \par C16A C20A 1.395(5) . ? \par C16A C106 1.453(4) . ? \par C20A C110 1.395(4) . ? \par C20A C20B 1.488(4) . ? \par C20B C101 1.574(5) . ? \par C1 C16 1.508(4) . ? \par C1 C2 1.528(4) . ? \par C2 C18 1.522(4) . ? \par C2 C3 1.555(4) . ? \par C3 C11 1.485(4) . ? \par C3 C13 1.494(4) . ? \par C7 C8 1.368(5) . ? \par C8 C9 1.390(5) . ? \par C9 C10 1.370(5) . ? \par C20 C22 1.494(5) . ? \par C20 C23 1.512(5) . ? \par C20 C21 1.529(6) . ? \par C101 C116 1.501(4) . ? \par C101 C102 1.523(4) . ? \par C102 C118 1.517(4) . ? \par C102 C103 1.558(4) . ? \par C103 C111 1.478(4) . ? \par C103 C113 1.495(4) . ? \par C107 C108 1.376(5) . ? \par C108 C109 1.382(7) . ? \par C109 C110 1.373(5) . ? \par C120 C121 1.432(7) . ? \par C120 C123 1.464(6) . ? \par C120 C122 1.483(8) . ? \par \par loop_ \par _geom_angle_atom_site_label_1 \par _geom_angle_atom_site_label_2 \par _geom_angle_atom_site_label_3 \par _geom_angle \par _geom_angle_site_symmetry_1 \par _geom_angle_site_symmetry_3 \par _geom_angle_publ_flag \par C18 N17 C16 111.2(2) . . ? \par C18 N17 C20 126.1(2) . . ? \par C16 N17 C20 122.6(2) . . ? \par N5 N4 C3 106.7(2) . . ? \par N5 N4 C10B 115.0(2) . . ? \par C3 N4 C10B 103.4(2) . . ? \par C6 N5 N4 116.3(2) . . ? \par C118 N117 C116 111.2(2) . . ? \par C118 N117 C120 125.1(2) . . ? \par C116 N117 C120 123.7(2) . . ? \par N105 N104 C103 107.8(2) . . ? \par N105 N104 C20B 118.9(2) . . ? \par C103 N104 C20B 104.2(2) . . ? \par C106 N105 N104 116.5(2) . . ? \par C7 C6A C10A 120.4(3) . . ? \par C7 C6A C6 123.2(3) . . ? \par C10A C6A C6 116.3(3) . . ? \par C10 C10A C6A 118.9(3) . . ? \par C10 C10A C10B 123.4(3) . . ? \par C6A C10A C10B 117.7(3) . . ? \par N4 C10B C10A 109.7(2) . . ? \par N4 C10B C1 104.8(2) . . ? \par C10A C10B C1 119.5(2) . . ? \par C107 C16A C20A 119.4(3) . . ? \par C107 C16A C106 122.9(3) . . ? \par C20A C16A C106 117.5(3) . . ? \par C110 C20A C16A 119.6(3) . . ? \par C110 C20A C20B 121.4(3) . . ? \par C16A C20A C20B 118.9(3) . . ? \par N104 C20B C20A 111.3(3) . . ? \par N104 C20B C101 106.0(2) . . ? \par C20A C20B C101 115.8(2) . . ? \par C16 C1 C2 104.1(2) . . ? \par C16 C1 C10B 116.2(2) . . ? \par C2 C1 C10B 105.6(2) . . ? \par C18 C2 C1 104.8(2) . . ? \par C18 C2 C3 112.3(2) . . ? \par C1 C2 C3 103.6(2) . . ? \par N4 C3 C11 111.1(2) . . ? \par N4 C3 C13 107.5(2) . . ? \par C11 C3 C13 106.9(2) . . ? \par N4 C3 C2 105.4(2) . . ? \par C11 C3 C2 116.8(2) . . ? \par C13 C3 C2 108.8(2) . . ? \par N5 C6 C6A 125.3(3) . . ? \par C8 C7 C6A 120.3(3) . . ? \par C7 C8 C9 119.3(4) . . ? \par C10 C9 C8 121.3(3) . . ? \par C9 C10 C10A 119.8(3) . . ? \par N12 C11 C3 175.6(3) . . ? \par N14 C13 C3 178.4(4) . . ? \par O15 C16 N17 125.4(3) . . ? \par O15 C16 C1 124.8(3) . . ? \par N17 C16 C1 109.8(2) . . ? \par O19 C18 N17 127.0(3) . . ? \par O19 C18 C2 124.4(3) . . ? \par N17 C18 C2 108.6(2) . . ? \par C22 C20 C23 110.0(4) . . ? \par C22 C20 N17 108.8(3) . . ? \par C23 C20 N17 112.5(3) . . ? \par C22 C20 C21 110.7(4) . . ? \par C23 C20 C21 107.8(3) . . ? \par N17 C20 C21 107.0(3) . . ? \par C116 C101 C102 104.2(2) . . ? \par C116 C101 C20B 113.8(3) . . ? \par C102 C101 C20B 105.0(2) . . ? \par C118 C102 C101 104.4(2) . . ? \par C118 C102 C103 112.9(2) . . ? \par C101 C102 C103 104.2(2) . . ? \par N104 C103 C111 112.5(3) . . ? \par N104 C103 C113 108.1(2) . . ? \par C111 C103 C113 107.3(2) . . ? \par N104 C103 C102 105.0(2) . . ? \par C111 C103 C102 116.1(2) . . ? \par C113 C103 C102 107.5(2) . . ? \par N105 C106 C16A 125.7(3) . . ? \par C108 C107 C16A 120.5(4) . . ? \par C107 C108 C109 119.7(4) . . ? \par C110 C109 C108 121.0(4) . . ? \par C109 C110 C20A 119.8(4) . . ? \par N112 C111 C103 175.9(3) . . ? \par N114 C113 C103 177.5(3) . . ? \par O115 C116 N117 125.5(3) . . ? \par O115 C116 C101 125.1(3) . . ? \par N117 C116 C101 109.4(2) . . ? \par O119 C118 N117 127.1(3) . . ? \par O119 C118 C102 123.8(3) . . ? \par N117 C118 C102 109.1(2) . . ? \par C121 C120 C123 111.7(5) . . ? \par C121 C120 C122 108.9(6) . . ? \par C123 C120 C122 104.8(5) . . ? \par C121 C120 N117 111.3(4) . . ? \par C123 C120 N117 112.8(3) . . ? \par C122 C120 N117 106.9(3) . . ? \par \par _diffrn_measured_fraction_theta_max 0.827 \par _diffrn_reflns_theta_full 23.98 \par _diffrn_measured_fraction_theta_full 0.827 \par _refine_diff_density_max 0.623 \par _refine_diff_density_min -0.256 \par _refine_diff_density_rms 0.051 \par \par \par }}