data_aw48 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C39.50 H25.50 Mg N9.50 O' _chemical_formula_weight 673.50 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' 'Mg' 'Mg' 0.0486 0.0363 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.823(3) _cell_length_b 13.007(5) _cell_length_c 14.424(6) _cell_angle_alpha 81.912(6) _cell_angle_beta 80.385(6) _cell_angle_gamma 74.070(7) _cell_volume 1561.5(10) _cell_formula_units_Z 2 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour 'dark green' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.432 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 698 _exptl_absorpt_coefficient_mu 0.109 _exptl_absorpt_correction_type 'Empirical (Bruker SADABS)' _exptl_absorpt_correction_T_min 0.7479 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 180(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 '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 10459 _diffrn_reflns_av_R_equivalents 0.0819 _diffrn_reflns_av_sigmaI/netI 0.2760 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.28 _diffrn_reflns_theta_max 28.30 _reflns_number_total 6995 _reflns_number_gt 2306 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0318P)^2^+0.0000P] 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_number_reflns 6995 _refine_ls_number_parameters 616 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2174 _refine_ls_R_factor_gt 0.0655 _refine_ls_wR_factor_ref 0.1156 _refine_ls_wR_factor_gt 0.0931 _refine_ls_goodness_of_fit_ref 0.778 _refine_ls_restrained_S_all 0.778 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.1142(3) -0.05671(19) 0.19664(16) 0.0346(7) Uani 1 1 d . . . H1B H 0.087(4) -0.053(3) 0.257(2) 0.050 Uiso 1 1 d . . . H1A H 0.014(4) -0.053(2) 0.163(2) 0.050 Uiso 1 1 d . . . Mg1 Mg 0.29342(13) -0.00742(10) 0.11545(8) 0.0311(3) Uani 1 1 d . . . N1 N 0.5111(3) -0.2489(2) 0.0462(2) 0.0328(8) Uani 1 1 d . . . N2 N 0.3227(3) -0.0834(2) -0.00243(18) 0.0293(8) Uani 1 1 d . . . N3 N 0.1293(3) 0.0443(2) -0.09114(19) 0.0276(7) Uani 1 1 d . . . N4 N 0.1767(3) 0.1243(2) 0.03970(19) 0.0304(8) Uani 1 1 d . . . N5 N 0.1580(4) 0.2583(2) 0.1466(2) 0.0370(8) Uani 1 1 d . . . N6 N 0.3424(3) 0.0904(3) 0.19718(19) 0.0321(8) Uani 1 1 d . . . N7 N 0.5340(3) -0.0378(3) 0.2874(2) 0.0414(9) Uani 1 1 d . . . N8 N 0.4898(3) -0.1170(2) 0.15467(19) 0.0348(8) Uani 1 1 d . . . N9 N 0.0348(8) -0.0358(5) 0.3808(4) 0.0403(17) Uani 0.50 1 d P . . N10 N 0.8510(8) 0.2036(6) 0.6461(5) 0.0466(18) Uani 0.50 1 d P . . N11 N 0.716(3) 0.4004(15) 0.4765(14) 0.093(7) Uani 0.50 1 d P . . C1 C 0.4082(4) -0.1872(3) -0.0105(2) 0.0299(9) Uani 1 1 d . . . C2 C 0.3710(4) -0.2259(3) -0.0910(2) 0.0305(10) Uani 1 1 d . . . C3 C 0.4245(4) -0.3255(3) -0.1269(3) 0.0341(10) Uani 1 1 d . . . H3 H 0.508(3) -0.384(2) -0.0933(19) 0.025(10) Uiso 1 1 d . . . C4 C 0.3609(5) -0.3383(4) -0.2045(3) 0.0367(11) Uani 1 1 d . . . H4 H 0.394(4) -0.401(3) -0.228(2) 0.058(14) Uiso 1 1 d . . . C5 C 0.2479(5) -0.2539(4) -0.2444(3) 0.0383(11) Uani 1 1 d . . . H5 H 0.205(3) -0.265(2) -0.295(2) 0.029(10) Uiso 1 1 d . . . C6 C 0.1953(5) -0.1552(3) -0.2098(3) 0.0341(10) Uani 1 1 d . . . H6 H 0.106(3) -0.095(2) -0.2346(18) 0.024(9) Uiso 1 1 d . . . C7 C 0.2577(4) -0.1416(3) -0.1318(2) 0.0285(9) Uani 1 1 d . . . C8 C 0.2306(4) -0.0528(3) -0.0735(2) 0.0288(9) Uani 1 1 d . . . C9 C 0.1059(4) 0.1267(3) -0.0385(3) 0.0297(9) Uani 1 1 d . . . C10 C -0.0017(4) 0.2332(3) -0.0583(3) 0.0320(10) Uani 1 1 d . . . C11 C -0.1000(5) 0.2797(3) -0.1268(3) 0.0369(10) Uani 1 1 d . . . H11 H -0.106(3) 0.238(2) -0.180(2) 0.041(10) Uiso 1 1 d . . . C12 C -0.1867(5) 0.3857(3) -0.1214(3) 0.0445(11) Uani 1 1 d . . . H12 H -0.263(3) 0.423(2) -0.168(2) 0.037(11) Uiso 1 1 d . . . C13 C -0.1770(5) 0.4442(4) -0.0499(3) 0.0478(12) Uani 1 1 d . . . H13 H -0.234(4) 0.519(3) -0.053(2) 0.052(12) Uiso 1 1 d . . . C14 C -0.0782(5) 0.3982(3) 0.0171(3) 0.0406(11) Uani 1 1 d . . . H14 H -0.060(3) 0.434(2) 0.067(2) 0.032(10) Uiso 1 1 d . . . C15 C 0.0094(4) 0.2931(3) 0.0135(2) 0.0322(10) Uani 1 1 d . . . C16 C 0.1214(4) 0.2237(3) 0.0716(3) 0.0339(10) Uani 1 1 d . . . C17 C 0.2610(5) 0.1967(3) 0.2014(3) 0.0376(11) Uani 1 1 d . . . C18 C 0.3008(4) 0.2336(4) 0.2837(3) 0.0396(11) Uani 1 1 d . . . C19 C 0.2524(5) 0.3335(4) 0.3204(3) 0.0503(13) Uani 1 1 d . . . C20 C 0.3146(6) 0.3401(5) 0.4016(3) 0.0651(16) Uani 1 1 d . . . H20 H 0.275(3) 0.410(3) 0.427(2) 0.040(11) Uiso 1 1 d . . . C21 C 0.4226(6) 0.2552(5) 0.4416(4) 0.0757(19) Uani 1 1 d . . . H21 H 0.461(4) 0.259(3) 0.500(3) 0.085(15) Uiso 1 1 d . . . C22 C 0.4717(5) 0.1579(5) 0.4048(3) 0.0647(16) Uani 1 1 d . . . H22 H 0.552(4) 0.095(3) 0.431(2) 0.058(14) Uiso 1 1 d . . . C23 C 0.4108(4) 0.1475(4) 0.3248(3) 0.0444(11) Uani 1 1 d . . . C24 C 0.4354(4) 0.0587(3) 0.2676(3) 0.0376(11) Uani 1 1 d . . . C25 C 0.5590(4) -0.1179(3) 0.2337(3) 0.0384(11) Uani 1 1 d . . . C26 C 0.6671(4) -0.2233(3) 0.2524(3) 0.0343(10) Uani 1 1 d . . . C27 C 0.7638(5) -0.2687(4) 0.3227(3) 0.0457(12) Uani 1 1 d . . . H27 H 0.764(4) -0.222(2) 0.368(2) 0.038(11) Uiso 1 1 d . . . C28 C 0.8480(5) -0.3747(4) 0.3226(3) 0.0531(13) Uani 1 1 d . . . H28 H 0.916(4) -0.406(3) 0.376(2) 0.060(12) Uiso 1 1 d . . . C29 C 0.8391(5) -0.4369(4) 0.2522(3) 0.0522(13) Uani 1 1 d . . . H29 H 0.896(5) -0.517(3) 0.252(3) 0.103(18) Uiso 1 1 d . . . C30 C 0.7443(5) -0.3916(4) 0.1810(3) 0.0427(11) Uani 1 1 d . . . H30 H 0.726(3) -0.438(2) 0.131(2) 0.032(10) Uiso 1 1 d . . . C31 C 0.6591(4) -0.2851(3) 0.1819(2) 0.0349(10) Uani 1 1 d . . . C32 C 0.5480(4) -0.2157(3) 0.1223(3) 0.0357(10) Uani 1 1 d . . . C33 C 0.1398(10) -0.0556(7) 0.4429(6) 0.046(2) Uani 0.50 1 d P . . H33 H 0.252(8) -0.072(5) 0.412(5) 0.050 Uiso 0.50 1 d P . . C34 C 0.1024(10) -0.0701(7) 0.5390(6) 0.045(2) Uani 0.50 1 d P . . H34 H 0.205(7) -0.103(5) 0.589(4) 0.050 Uiso 0.50 1 d P . . C35 C -0.0543(11) -0.0628(7) 0.5774(6) 0.044(2) Uani 0.50 1 d P . . H35 H -0.085(7) -0.070(5) 0.647(4) 0.050 Uiso 0.50 1 d P . . C36 C -0.1663(9) -0.0401(7) 0.5150(6) 0.047(2) Uani 0.50 1 d P . . H36 H -0.277(8) -0.033(5) 0.530(5) 0.050 Uiso 0.50 1 d P . . C37 C -0.1175(10) -0.0284(7) 0.4198(5) 0.046(2) Uani 0.50 1 d P . . H37 H -0.195(7) -0.022(5) 0.371(4) 0.050 Uiso 0.50 1 d P . . C38 C 0.9449(10) 0.2102(7) 0.5625(6) 0.052(2) Uani 0.50 1 d P . . C39 C 0.9108(18) 0.2895(12) 0.4877(11) 0.070(5) Uani 0.50 1 d P . . C40 C 0.772(3) 0.3689(19) 0.5041(17) 0.066(7) Uani 0.50 1 d P . . C41 C 0.6632(16) 0.3671(12) 0.5943(12) 0.071(4) Uani 0.50 1 d P . . C42 C 0.7106(12) 0.2793(9) 0.6623(7) 0.047(3) Uiso 0.50 1 d P . . C43 C 0.5732(10) 0.4265(6) 0.5249(7) 0.033(2) Uani 0.50 1 d P . . C44 C 0.5604(12) 0.3927(9) 0.6126(9) 0.045(3) Uani 0.50 1 d P . . C45 C 0.6839(12) 0.3302(9) 0.6615(7) 0.043(3) Uiso 0.50 1 d P . . C46 C 0.8321(12) 0.3063(8) 0.6139(8) 0.065(3) Uani 0.50 1 d P . . C47 C 0.8662(19) 0.3352(14) 0.5166(13) 0.053(4) Uani 0.50 1 d P . . H19 H 0.172(3) 0.396(2) 0.293(2) 0.027(11) Uiso 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 O1 0.0404(16) 0.0451(17) 0.0203(14) -0.0088(13) -0.0015(13) -0.0132(13) Mg1 0.0353(8) 0.0397(8) 0.0209(7) -0.0097(6) -0.0018(6) -0.0119(6) N1 0.0314(18) 0.045(2) 0.0236(19) -0.0060(16) -0.0026(16) -0.0119(16) N2 0.0322(18) 0.036(2) 0.0186(18) -0.0077(15) -0.0017(15) -0.0059(17) N3 0.0334(19) 0.034(2) 0.0165(17) -0.0019(15) -0.0030(15) -0.0112(16) N4 0.038(2) 0.032(2) 0.0242(18) -0.0081(15) -0.0008(15) -0.0143(16) N5 0.045(2) 0.043(2) 0.027(2) -0.0092(17) 0.0043(17) -0.0214(18) N6 0.0340(19) 0.045(2) 0.0208(18) -0.0080(16) -0.0008(15) -0.0147(17) N7 0.032(2) 0.065(3) 0.028(2) -0.0166(18) 0.0032(16) -0.0134(19) N8 0.0306(18) 0.054(2) 0.0223(19) -0.0102(17) -0.0031(15) -0.0126(17) N9 0.040(4) 0.055(5) 0.025(4) -0.003(3) -0.004(4) -0.011(4) N10 0.052(5) 0.042(5) 0.042(5) 0.007(4) -0.019(4) -0.004(4) N11 0.17(2) 0.049(10) 0.081(13) -0.021(9) -0.032(10) -0.046(12) C1 0.027(2) 0.042(3) 0.021(2) -0.0033(19) -0.0029(19) -0.009(2) C2 0.030(2) 0.041(3) 0.019(2) -0.008(2) 0.0039(19) -0.008(2) C3 0.035(2) 0.038(3) 0.027(2) -0.007(2) 0.004(2) -0.009(2) C4 0.042(3) 0.035(3) 0.029(3) -0.012(2) 0.003(2) -0.004(2) C5 0.041(3) 0.051(3) 0.026(3) -0.012(2) -0.006(2) -0.012(2) C6 0.037(2) 0.034(3) 0.028(2) -0.007(2) -0.007(2) -0.001(2) C7 0.030(2) 0.038(3) 0.017(2) -0.0072(19) 0.0045(18) -0.012(2) C8 0.029(2) 0.043(3) 0.015(2) -0.0040(19) 0.0058(18) -0.014(2) C9 0.032(2) 0.035(3) 0.024(2) -0.0050(19) 0.0013(19) -0.012(2) C10 0.040(2) 0.032(3) 0.025(2) -0.0075(19) 0.000(2) -0.011(2) C11 0.047(3) 0.035(3) 0.032(3) -0.010(2) -0.004(2) -0.013(2) C12 0.057(3) 0.034(3) 0.041(3) 0.003(2) -0.011(2) -0.010(2) C13 0.073(3) 0.025(3) 0.043(3) -0.005(2) -0.006(3) -0.010(3) C14 0.061(3) 0.037(3) 0.026(3) -0.001(2) -0.005(2) -0.018(2) C15 0.040(2) 0.031(3) 0.024(2) 0.001(2) 0.000(2) -0.010(2) C16 0.042(3) 0.036(3) 0.031(2) -0.005(2) -0.005(2) -0.022(2) C17 0.044(3) 0.051(3) 0.026(2) -0.014(2) 0.007(2) -0.027(2) C18 0.033(2) 0.059(3) 0.034(3) -0.021(2) 0.009(2) -0.024(2) C19 0.047(3) 0.067(4) 0.044(3) -0.024(3) 0.004(2) -0.025(3) C20 0.054(3) 0.106(5) 0.051(3) -0.059(3) 0.016(3) -0.036(3) C21 0.047(3) 0.145(6) 0.048(4) -0.063(4) 0.005(3) -0.026(3) C22 0.039(3) 0.112(5) 0.043(3) -0.045(3) 0.002(3) -0.006(3) C23 0.029(2) 0.082(4) 0.026(2) -0.025(2) 0.003(2) -0.016(2) C24 0.026(2) 0.060(3) 0.031(3) -0.015(2) -0.003(2) -0.013(2) C25 0.028(2) 0.067(3) 0.025(2) -0.010(2) 0.001(2) -0.021(2) C26 0.029(2) 0.051(3) 0.025(2) 0.000(2) -0.007(2) -0.014(2) C27 0.055(3) 0.058(4) 0.032(3) 0.003(2) -0.013(2) -0.027(3) C28 0.072(3) 0.051(3) 0.046(3) 0.005(3) -0.031(3) -0.023(3) C29 0.054(3) 0.057(4) 0.047(3) 0.013(3) -0.019(3) -0.019(3) C30 0.047(3) 0.047(3) 0.037(3) 0.006(2) -0.004(2) -0.024(3) C31 0.036(2) 0.049(3) 0.022(2) 0.002(2) -0.004(2) -0.018(2) C32 0.027(2) 0.048(3) 0.034(3) -0.004(2) 0.000(2) -0.016(2) C33 0.041(5) 0.054(7) 0.041(6) 0.000(5) -0.003(5) -0.016(5) C34 0.045(5) 0.056(6) 0.040(5) -0.004(4) -0.011(5) -0.020(4) C35 0.056(6) 0.059(7) 0.023(5) 0.006(5) -0.006(5) -0.027(5) C36 0.035(5) 0.068(7) 0.035(5) 0.003(5) 0.013(5) -0.022(5) C37 0.052(6) 0.073(7) 0.021(5) -0.006(4) -0.004(4) -0.028(5) C38 0.068(6) 0.079(8) 0.024(5) -0.004(5) -0.009(5) -0.040(6) C39 0.086(11) 0.068(12) 0.071(10) -0.038(8) -0.022(8) -0.021(9) C40 0.077(15) 0.073(19) 0.064(15) 0.007(10) -0.029(14) -0.042(15) C41 0.073(10) 0.074(11) 0.083(12) -0.003(8) -0.036(12) -0.036(10) C43 0.041(5) 0.028(5) 0.033(6) -0.001(4) -0.015(5) -0.012(4) C44 0.064(8) 0.034(7) 0.044(7) 0.003(5) -0.025(7) -0.017(7) C46 0.068(7) 0.062(8) 0.073(8) -0.024(6) -0.016(7) -0.015(6) C47 0.058(10) 0.047(12) 0.059(12) -0.019(8) 0.017(9) -0.031(10) _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 O1 Mg1 2.002(3) . ? Mg1 N4 2.017(3) . ? Mg1 N6 2.022(3) . ? Mg1 N8 2.025(3) . ? Mg1 N2 2.030(3) . ? N1 C1 1.341(4) . ? N1 C32 1.353(4) . ? N2 C8 1.362(4) . ? N2 C1 1.364(4) . ? N3 C9 1.350(4) . ? N3 C8 1.351(4) . ? N4 C16 1.368(4) . ? N4 C9 1.370(4) . ? N5 C17 1.325(4) . ? N5 C16 1.344(4) . ? N6 C24 1.361(4) . ? N6 C17 1.377(4) . ? N7 C25 1.333(4) . ? N7 C24 1.340(4) . ? N8 C32 1.362(4) . ? N8 C25 1.377(4) . ? N9 C33 1.345(9) . ? N9 C37 1.350(9) . ? N9 C35 1.553(10) 2_556 ? N9 C34 1.941(10) 2_556 ? N10 C46 1.326(11) . ? N10 C38 1.351(10) . ? N10 C42 1.363(11) . ? N10 C45 1.897(13) . ? N11 C40 0.69(2) . ? N11 C43 1.32(2) . ? N11 C47 1.52(3) . ? N11 C41 1.71(3) . ? N11 C39 1.93(2) . ? C1 C2 1.447(4) . ? C2 C3 1.393(4) . ? C2 C7 1.401(4) . ? C3 C4 1.382(5) . ? C4 C5 1.394(5) . ? C5 C6 1.375(5) . ? C6 C7 1.384(4) . ? C7 C8 1.467(4) . ? C9 C10 1.470(5) . ? C10 C11 1.387(5) . ? C10 C15 1.410(5) . ? C11 C12 1.387(5) . ? C12 C13 1.391(5) . ? C13 C14 1.373(5) . ? C14 C15 1.377(5) . ? C15 C16 1.439(5) . ? C17 C18 1.468(5) . ? C18 C23 1.398(5) . ? C18 C19 1.402(5) . ? C19 C20 1.396(6) . ? C20 C21 1.374(6) . ? C21 C22 1.372(6) . ? C22 C23 1.389(5) . ? C23 C24 1.459(5) . ? C25 C26 1.458(5) . ? C26 C27 1.396(5) . ? C26 C31 1.404(5) . ? C27 C28 1.375(5) . ? C28 C29 1.408(5) . ? C29 C30 1.396(5) . ? C30 C31 1.383(5) . ? C31 C32 1.446(5) . ? C33 C34 1.369(10) . ? C33 C35 1.528(11) 2_556 ? C33 C36 1.547(11) 2_556 ? C34 C35 1.384(10) . ? C34 C37 1.532(10) 2_556 ? C34 C36 1.722(11) 2_556 ? C34 N9 1.941(10) 2_556 ? C35 C36 1.391(11) . ? C35 C33 1.528(11) 2_556 ? C35 N9 1.553(10) 2_556 ? C36 C37 1.370(10) . ? C36 C33 1.547(11) 2_556 ? C36 C34 1.722(11) 2_556 ? C37 C34 1.532(10) 2_556 ? C38 C39 1.395(18) . ? C38 C46 1.560(12) . ? C38 C47 1.67(2) . ? C39 C47 0.754(15) . ? C39 C40 1.38(3) . ? C39 C46 1.857(16) . ? C40 C47 0.86(2) . ? C40 C41 1.48(3) . ? C40 C43 1.70(3) . ? C40 C46 1.77(2) . ? C41 C44 0.884(13) . ? C41 C45 1.041(16) . ? C41 C43 1.394(16) . ? C41 C42 1.414(18) . ? C41 C46 1.535(16) . ? C41 C47 1.92(2) . ? C42 C45 0.638(14) . ? C42 C46 1.284(13) . ? C42 C44 1.841(15) . ? C43 C44 1.277(16) . ? C44 C45 1.398(17) . ? C45 C46 1.347(14) . ? C46 C47 1.40(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 O1 Mg1 N4 102.06(12) . . ? O1 Mg1 N6 102.41(11) . . ? N4 Mg1 N6 88.64(13) . . ? O1 Mg1 N8 103.49(12) . . ? N4 Mg1 N8 154.45(13) . . ? N6 Mg1 N8 86.02(13) . . ? O1 Mg1 N2 102.68(11) . . ? N4 Mg1 N2 85.98(12) . . ? N6 Mg1 N2 154.91(13) . . ? N8 Mg1 N2 88.34(13) . . ? C1 N1 C32 124.1(3) . . ? C8 N2 C1 108.0(3) . . ? C8 N2 Mg1 125.9(2) . . ? C1 N2 Mg1 123.9(2) . . ? C9 N3 C8 123.3(3) . . ? C16 N4 C9 107.4(3) . . ? C16 N4 Mg1 124.0(3) . . ? C9 N4 Mg1 126.9(2) . . ? C17 N5 C16 122.8(3) . . ? C24 N6 C17 109.5(3) . . ? C24 N6 Mg1 125.9(3) . . ? C17 N6 Mg1 123.5(2) . . ? C25 N7 C24 122.1(4) . . ? C32 N8 C25 107.8(3) . . ? C32 N8 Mg1 124.2(2) . . ? C25 N8 Mg1 125.8(3) . . ? C33 N9 C37 115.0(6) . . ? C33 N9 C35 63.2(5) . 2_556 ? C37 N9 C35 96.8(6) . 2_556 ? C33 N9 C34 87.2(5) . 2_556 ? C37 N9 C34 51.8(4) . 2_556 ? C35 N9 C34 45.0(4) 2_556 2_556 ? C46 N10 C38 71.3(7) . . ? C46 N10 C42 57.0(6) . . ? C38 N10 C42 119.6(8) . . ? C46 N10 C45 45.3(6) . . ? C38 N10 C45 111.9(7) . . ? C42 N10 C45 12.5(6) . . ? C40 N11 C43 112(4) . . ? C40 N11 C47 14(3) . . ? C43 N11 C47 125.4(17) . . ? C40 N11 C41 59(4) . . ? C43 N11 C41 52.8(10) . . ? C47 N11 C41 72.6(11) . . ? C40 N11 C39 30(4) . . ? C43 N11 C39 136.8(15) . . ? C47 N11 C39 21.3(9) . . ? C41 N11 C39 86.6(10) . . ? N1 C1 N2 127.6(3) . . ? N1 C1 C2 122.5(4) . . ? N2 C1 C2 109.9(3) . . ? C3 C2 C7 121.6(4) . . ? C3 C2 C1 131.5(4) . . ? C7 C2 C1 106.8(3) . . ? C4 C3 C2 117.4(4) . . ? C3 C4 C5 120.5(4) . . ? C6 C5 C4 122.5(4) . . ? C5 C6 C7 117.5(4) . . ? C6 C7 C2 120.5(4) . . ? C6 C7 C8 134.3(4) . . ? C2 C7 C8 105.2(3) . . ? N3 C8 N2 126.8(3) . . ? N3 C8 C7 123.2(3) . . ? N2 C8 C7 110.0(3) . . ? N3 C9 N4 126.0(3) . . ? N3 C9 C10 123.7(3) . . ? N4 C9 C10 110.4(3) . . ? C11 C10 C15 120.5(4) . . ? C11 C10 C9 134.8(3) . . ? C15 C10 C9 104.7(3) . . ? C12 C11 C10 117.7(4) . . ? C11 C12 C13 121.7(4) . . ? C14 C13 C12 120.4(4) . . ? C13 C14 C15 119.2(4) . . ? C14 C15 C10 120.5(4) . . ? C14 C15 C16 132.4(4) . . ? C10 C15 C16 107.1(3) . . ? N5 C16 N4 128.3(4) . . ? N5 C16 C15 121.2(4) . . ? N4 C16 C15 110.5(3) . . ? N5 C17 N6 129.0(3) . . ? N5 C17 C18 123.1(4) . . ? N6 C17 C18 107.8(4) . . ? C23 C18 C19 121.1(4) . . ? C23 C18 C17 107.2(4) . . ? C19 C18 C17 131.7(4) . . ? C20 C19 C18 116.3(5) . . ? C21 C20 C19 122.3(5) . . ? C22 C21 C20 121.3(5) . . ? C21 C22 C23 118.2(5) . . ? C22 C23 C18 120.7(4) . . ? C22 C23 C24 133.2(5) . . ? C18 C23 C24 106.0(3) . . ? N7 C24 N6 128.3(4) . . ? N7 C24 C23 122.3(4) . . ? N6 C24 C23 109.4(4) . . ? N7 C25 N8 127.3(4) . . ? N7 C25 C26 123.4(4) . . ? N8 C25 C26 109.2(3) . . ? C27 C26 C31 120.0(4) . . ? C27 C26 C25 133.6(4) . . ? C31 C26 C25 106.4(3) . . ? C28 C27 C26 119.1(4) . . ? C27 C28 C29 120.9(4) . . ? C30 C29 C28 120.3(5) . . ? C31 C30 C29 118.5(4) . . ? C30 C31 C26 121.2(4) . . ? C30 C31 C32 132.8(4) . . ? C26 C31 C32 106.0(4) . . ? N1 C32 N8 127.1(4) . . ? N1 C32 C31 122.3(4) . . ? N8 C32 C31 110.5(3) . . ? N9 C33 C34 124.8(8) . . ? N9 C33 C35 65.1(6) . 2_556 ? C34 C33 C35 101.0(7) . 2_556 ? N9 C33 C36 118.9(8) . 2_556 ? C34 C33 C36 72.1(6) . 2_556 ? C35 C33 C36 53.8(5) 2_556 2_556 ? C33 C34 C35 119.2(8) . . ? C33 C34 C37 108.0(7) . 2_556 ? C35 C34 C37 96.3(7) . 2_556 ? C33 C34 C36 58.7(5) . 2_556 ? C35 C34 C36 122.3(7) . 2_556 ? C37 C34 C36 49.4(4) 2_556 2_556 ? C33 C34 N9 126.4(7) . 2_556 ? C35 C34 N9 52.5(5) . 2_556 ? C37 C34 N9 43.8(4) 2_556 2_556 ? C36 C34 N9 81.8(5) 2_556 2_556 ? C34 C35 C36 117.3(7) . . ? C34 C35 C33 104.7(7) . 2_556 ? C36 C35 C33 63.8(6) . 2_556 ? C34 C35 N9 82.5(6) . 2_556 ? C36 C35 N9 115.5(8) . 2_556 ? C33 C35 N9 51.8(5) 2_556 2_556 ? C37 C36 C35 119.4(7) . . ? C37 C36 C33 107.1(7) . 2_556 ? C35 C36 C33 62.4(6) . 2_556 ? C37 C36 C34 58.1(5) . 2_556 ? C35 C36 C34 91.3(7) . 2_556 ? C33 C36 C34 49.2(4) 2_556 2_556 ? N9 C37 C36 124.2(7) . . ? N9 C37 C34 84.4(6) . 2_556 ? C36 C37 C34 72.5(6) . 2_556 ? N10 C38 C39 125.4(10) . . ? N10 C38 C46 53.6(6) . . ? C39 C38 C46 77.7(8) . . ? N10 C38 C47 102.3(8) . . ? C39 C38 C47 26.6(7) . . ? C46 C38 C47 51.4(7) . . ? C47 C39 C40 34(2) . . ? C47 C39 C38 98(3) . . ? C40 C39 C38 115.7(15) . . ? C47 C39 C46 43(2) . . ? C40 C39 C46 64.4(12) . . ? C38 C39 C46 55.2(7) . . ? C47 C39 N11 47(2) . . ? C40 C39 N11 14.7(13) . . ? C38 C39 N11 127.8(13) . . ? C46 C39 N11 78.8(9) . . ? N11 C40 C47 156(6) . . ? N11 C40 C39 135(5) . . ? C47 C40 C39 29.2(18) . . ? N11 C40 C41 97(4) . . ? C47 C40 C41 107(3) . . ? C39 C40 C41 121.8(17) . . ? N11 C40 C43 46(4) . . ? C47 C40 C43 158(3) . . ? C39 C40 C43 158.6(18) . . ? C41 C40 C43 51.4(10) . . ? N11 C40 C46 153(5) . . ? C47 C40 C46 51.4(18) . . ? C39 C40 C46 71.1(11) . . ? C41 C40 C46 55.4(10) . . ? C43 C40 C46 106.8(15) . . ? C44 C41 C45 93(2) . . ? C44 C41 C43 63.7(15) . . ? C45 C41 C43 156.4(18) . . ? C44 C41 C42 104(2) . . ? C45 C41 C42 24.6(8) . . ? C43 C41 C42 155.4(11) . . ? C44 C41 C40 136(2) . . ? C45 C41 C40 131.2(16) . . ? C43 C41 C40 72.4(12) . . ? C42 C41 C40 116.0(14) . . ? C44 C41 C46 152(2) . . ? C45 C41 C46 59.4(10) . . ? C43 C41 C46 144.1(15) . . ? C42 C41 C46 51.4(7) . . ? C40 C41 C46 71.8(11) . . ? C44 C41 N11 113(2) . . ? C45 C41 N11 154.7(17) . . ? C43 C41 N11 48.8(9) . . ? C42 C41 N11 137.0(14) . . ? C40 C41 N11 23.5(11) . . ? C46 C41 N11 95.3(12) . . ? C44 C41 C47 161(2) . . ? C45 C41 C47 105.7(13) . . ? C43 C41 C47 97.8(13) . . ? C42 C41 C47 93.1(10) . . ? C40 C41 C47 25.5(9) . . ? C46 C41 C47 46.3(8) . . ? N11 C41 C47 49.0(10) . . ? C45 C42 C46 81.6(16) . . ? C45 C42 N10 139.9(18) . . ? C46 C42 N10 60.1(7) . . ? C45 C42 C41 42.9(14) . . ? C46 C42 C41 69.2(9) . . ? N10 C42 C41 121.3(10) . . ? C45 C42 C44 38.4(14) . . ? C46 C42 C44 96.1(9) . . ? N10 C42 C44 147.4(9) . . ? C41 C42 C44 27.8(7) . . ? C44 C43 N11 116.7(10) . . ? C44 C43 C41 38.4(7) . . ? N11 C43 C41 78.3(10) . . ? C44 C43 C40 94.6(9) . . ? N11 C43 C40 22.1(11) . . ? C41 C43 C40 56.3(10) . . ? C41 C44 C43 78.0(18) . . ? C41 C44 C45 48.0(15) . . ? C43 C44 C45 126.0(11) . . ? C41 C44 C42 48.1(15) . . ? C43 C44 C42 122.1(10) . . ? C45 C44 C42 16.4(5) . . ? C42 C45 C41 112.5(19) . . ? C42 C45 C46 70.5(15) . . ? C41 C45 C46 78.8(11) . . ? C42 C45 C44 125.2(18) . . ? C41 C45 C44 39.2(11) . . ? C46 C45 C44 118.0(11) . . ? C42 C45 N10 27.6(13) . . ? C41 C45 N10 107.4(12) . . ? C46 C45 N10 44.4(6) . . ? C44 C45 N10 137.8(8) . . ? C42 C46 N10 63.0(8) . . ? C42 C46 C45 27.9(7) . . ? N10 C46 C45 90.4(10) . . ? C42 C46 C47 130.9(11) . . ? N10 C46 C47 119.8(10) . . ? C45 C46 C47 123.1(12) . . ? C42 C46 C41 59.4(9) . . ? N10 C46 C41 115.4(9) . . ? C45 C46 C41 41.7(7) . . ? C47 C46 C41 81.5(11) . . ? C42 C46 C38 110.8(10) . . ? N10 C46 C38 55.1(6) . . ? C45 C46 C38 137.2(10) . . ? C47 C46 C38 68.4(9) . . ? C41 C46 C38 126.7(9) . . ? C42 C46 C40 106.1(11) . . ? N10 C46 C40 127.1(10) . . ? C45 C46 C40 94.5(11) . . ? C47 C46 C40 28.7(10) . . ? C41 C46 C40 52.8(11) . . ? C38 C46 C40 89.4(11) . . ? C42 C46 C39 127.9(9) . . ? N10 C46 C39 98.7(8) . . ? C45 C46 C39 133.2(9) . . ? C47 C46 C39 21.5(8) . . ? C41 C46 C39 94.6(10) . . ? C38 C46 C39 47.2(6) . . ? C40 C46 C39 44.6(11) . . ? C39 C47 C40 117(4) . . ? C39 C47 C46 115(3) . . ? C40 C47 C46 100(2) . . ? C39 C47 N11 112(3) . . ? C40 C47 N11 11(3) . . ? C46 C47 N11 110.6(15) . . ? C39 C47 C38 56(2) . . ? C40 C47 C38 133(2) . . ? C46 C47 C38 60.2(9) . . ? N11 C47 C38 139.6(15) . . ? C39 C47 C41 134(2) . . ? C40 C47 C41 48(2) . . ? C46 C47 C41 52.2(8) . . ? N11 C47 C41 58.4(11) . . ? C38 C47 C41 100.5(10) . . ? 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 O1 Mg1 N2 C8 78.8(3) . . . . ? N4 Mg1 N2 C8 -22.7(3) . . . . ? N6 Mg1 N2 C8 -100.8(4) . . . . ? N8 Mg1 N2 C8 -177.8(3) . . . . ? O1 Mg1 N2 C1 -82.5(3) . . . . ? N4 Mg1 N2 C1 176.1(3) . . . . ? N6 Mg1 N2 C1 98.0(4) . . . . ? N8 Mg1 N2 C1 21.0(3) . . . . ? O1 Mg1 N4 C16 82.8(3) . . . . ? N6 Mg1 N4 C16 -19.6(3) . . . . ? N8 Mg1 N4 C16 -97.5(4) . . . . ? N2 Mg1 N4 C16 -175.1(3) . . . . ? O1 Mg1 N4 C9 -80.1(3) . . . . ? N6 Mg1 N4 C9 177.5(3) . . . . ? N8 Mg1 N4 C9 99.7(4) . . . . ? N2 Mg1 N4 C9 22.0(3) . . . . ? O1 Mg1 N6 C24 82.9(3) . . . . ? N4 Mg1 N6 C24 -175.1(3) . . . . ? N8 Mg1 N6 C24 -20.1(3) . . . . ? N2 Mg1 N6 C24 -97.5(4) . . . . ? O1 Mg1 N6 C17 -83.9(3) . . . . ? N4 Mg1 N6 C17 18.2(3) . . . . ? N8 Mg1 N6 C17 173.2(3) . . . . ? N2 Mg1 N6 C17 95.7(4) . . . . ? O1 Mg1 N8 C32 81.0(3) . . . . ? N4 Mg1 N8 C32 -98.8(4) . . . . ? N6 Mg1 N8 C32 -177.2(3) . . . . ? N2 Mg1 N8 C32 -21.6(3) . . . . ? O1 Mg1 N8 C25 -80.3(3) . . . . ? N4 Mg1 N8 C25 99.9(4) . . . . ? N6 Mg1 N8 C25 21.5(3) . . . . ? N2 Mg1 N8 C25 177.1(3) . . . . ? C32 N1 C1 N2 -0.7(6) . . . . ? C32 N1 C1 C2 -179.6(3) . . . . ? C8 N2 C1 N1 -178.6(3) . . . . ? Mg1 N2 C1 N1 -14.5(5) . . . . ? C8 N2 C1 C2 0.4(4) . . . . ? Mg1 N2 C1 C2 164.5(2) . . . . ? N1 C1 C2 C3 0.3(6) . . . . ? N2 C1 C2 C3 -178.7(4) . . . . ? N1 C1 C2 C7 178.6(3) . . . . ? N2 C1 C2 C7 -0.4(4) . . . . ? C7 C2 C3 C4 -0.2(5) . . . . ? C1 C2 C3 C4 177.8(4) . . . . ? C2 C3 C4 C5 0.1(6) . . . . ? C3 C4 C5 C6 0.4(6) . . . . ? C4 C5 C6 C7 -0.6(6) . . . . ? C5 C6 C7 C2 0.4(6) . . . . ? C5 C6 C7 C8 -178.0(4) . . . . ? C3 C2 C7 C6 0.0(5) . . . . ? C1 C2 C7 C6 -178.5(3) . . . . ? C3 C2 C7 C8 178.8(3) . . . . ? C1 C2 C7 C8 0.3(4) . . . . ? C9 N3 C8 N2 0.2(5) . . . . ? C9 N3 C8 C7 -179.0(3) . . . . ? C1 N2 C8 N3 -179.4(3) . . . . ? Mg1 N2 C8 N3 16.9(5) . . . . ? C1 N2 C8 C7 -0.2(4) . . . . ? Mg1 N2 C8 C7 -163.9(2) . . . . ? C6 C7 C8 N3 -2.3(6) . . . . ? C2 C7 C8 N3 179.2(3) . . . . ? C6 C7 C8 N2 178.5(4) . . . . ? C2 C7 C8 N2 -0.1(4) . . . . ? C8 N3 C9 N4 -1.2(5) . . . . ? C8 N3 C9 C10 178.8(3) . . . . ? C16 N4 C9 N3 179.7(3) . . . . ? Mg1 N4 C9 N3 -15.1(5) . . . . ? C16 N4 C9 C10 -0.2(4) . . . . ? Mg1 N4 C9 C10 164.9(2) . . . . ? N3 C9 C10 C11 -0.5(6) . . . . ? N4 C9 C10 C11 179.5(4) . . . . ? N3 C9 C10 C15 179.6(3) . . . . ? N4 C9 C10 C15 -0.4(4) . . . . ? C15 C10 C11 C12 -0.5(5) . . . . ? C9 C10 C11 C12 179.6(4) . . . . ? C10 C11 C12 C13 -0.3(6) . . . . ? C11 C12 C13 C14 1.0(7) . . . . ? C12 C13 C14 C15 -0.9(6) . . . . ? C13 C14 C15 C10 0.1(6) . . . . ? C13 C14 C15 C16 179.7(4) . . . . ? C11 C10 C15 C14 0.6(6) . . . . ? C9 C10 C15 C14 -179.5(3) . . . . ? C11 C10 C15 C16 -179.1(3) . . . . ? C9 C10 C15 C16 0.8(4) . . . . ? C17 N5 C16 N4 1.2(6) . . . . ? C17 N5 C16 C15 -179.8(3) . . . . ? C9 N4 C16 N5 179.9(4) . . . . ? Mg1 N4 C16 N5 14.2(5) . . . . ? C9 N4 C16 C15 0.8(4) . . . . ? Mg1 N4 C16 C15 -164.9(2) . . . . ? C14 C15 C16 N5 0.2(6) . . . . ? C10 C15 C16 N5 179.8(3) . . . . ? C14 C15 C16 N4 179.3(4) . . . . ? C10 C15 C16 N4 -1.0(4) . . . . ? C16 N5 C17 N6 -2.9(6) . . . . ? C16 N5 C17 C18 -179.6(3) . . . . ? C24 N6 C17 N5 -179.7(4) . . . . ? Mg1 N6 C17 N5 -11.0(5) . . . . ? C24 N6 C17 C18 -2.6(4) . . . . ? Mg1 N6 C17 C18 166.0(2) . . . . ? N5 C17 C18 C23 179.2(3) . . . . ? N6 C17 C18 C23 2.0(4) . . . . ? N5 C17 C18 C19 -2.9(6) . . . . ? N6 C17 C18 C19 179.8(4) . . . . ? C23 C18 C19 C20 -2.6(6) . . . . ? C17 C18 C19 C20 179.8(4) . . . . ? C18 C19 C20 C21 2.7(7) . . . . ? C19 C20 C21 C22 -1.9(8) . . . . ? C20 C21 C22 C23 0.8(7) . . . . ? C21 C22 C23 C18 -0.8(7) . . . . ? C21 C22 C23 C24 179.9(4) . . . . ? C19 C18 C23 C22 1.8(6) . . . . ? C17 C18 C23 C22 179.9(4) . . . . ? C19 C18 C23 C24 -178.7(3) . . . . ? C17 C18 C23 C24 -0.6(4) . . . . ? C25 N7 C24 N6 3.3(6) . . . . ? C25 N7 C24 C23 -178.4(3) . . . . ? C17 N6 C24 N7 -179.3(4) . . . . ? Mg1 N6 C24 N7 12.4(5) . . . . ? C17 N6 C24 C23 2.3(4) . . . . ? Mg1 N6 C24 C23 -166.0(2) . . . . ? C22 C23 C24 N7 -0.2(7) . . . . ? C18 C23 C24 N7 -179.6(3) . . . . ? C22 C23 C24 N6 178.4(4) . . . . ? C18 C23 C24 N6 -1.0(4) . . . . ? C24 N7 C25 N8 -1.5(6) . . . . ? C24 N7 C25 C26 179.1(3) . . . . ? C32 N8 C25 N7 -179.5(4) . . . . ? Mg1 N8 C25 N7 -15.7(5) . . . . ? C32 N8 C25 C26 0.0(4) . . . . ? Mg1 N8 C25 C26 163.8(2) . . . . ? N7 C25 C26 C27 0.9(6) . . . . ? N8 C25 C26 C27 -178.6(4) . . . . ? N7 C25 C26 C31 179.2(3) . . . . ? N8 C25 C26 C31 -0.3(4) . . . . ? C31 C26 C27 C28 -1.3(6) . . . . ? C25 C26 C27 C28 176.9(4) . . . . ? C26 C27 C28 C29 0.8(6) . . . . ? C27 C28 C29 C30 0.0(7) . . . . ? C28 C29 C30 C31 -0.5(6) . . . . ? C29 C30 C31 C26 0.0(6) . . . . ? C29 C30 C31 C32 -177.6(4) . . . . ? C27 C26 C31 C30 0.9(6) . . . . ? C25 C26 C31 C30 -177.8(3) . . . . ? C27 C26 C31 C32 179.0(3) . . . . ? C25 C26 C31 C32 0.4(4) . . . . ? C1 N1 C32 N8 0.0(6) . . . . ? C1 N1 C32 C31 179.7(3) . . . . ? C25 N8 C32 N1 180.0(3) . . . . ? Mg1 N8 C32 N1 15.8(5) . . . . ? C25 N8 C32 C31 0.3(4) . . . . ? Mg1 N8 C32 C31 -163.9(2) . . . . ? C30 C31 C32 N1 -2.3(6) . . . . ? C26 C31 C32 N1 179.8(3) . . . . ? C30 C31 C32 N8 177.4(4) . . . . ? C26 C31 C32 N8 -0.4(4) . . . . ? C37 N9 C33 C34 1.4(13) . . . . ? C35 N9 C33 C34 86.2(10) 2_556 . . . ? C34 N9 C33 C34 46.4(10) 2_556 . . . ? C37 N9 C33 C35 -84.8(7) . . . 2_556 ? C34 N9 C33 C35 -39.7(4) 2_556 . . 2_556 ? C37 N9 C33 C36 -86.1(9) . . . 2_556 ? C35 N9 C33 C36 -1.3(6) 2_556 . . 2_556 ? C34 N9 C33 C36 -41.0(7) 2_556 . . 2_556 ? N9 C33 C34 C35 -1.0(13) . . . . ? C35 C33 C34 C35 66.2(10) 2_556 . . . ? C36 C33 C34 C35 112.1(9) 2_556 . . . ? N9 C33 C34 C37 -109.3(9) . . . 2_556 ? C35 C33 C34 C37 -42.1(8) 2_556 . . 2_556 ? C36 C33 C34 C37 3.8(7) 2_556 . . 2_556 ? N9 C33 C34 C36 -113.1(10) . . . 2_556 ? C35 C33 C34 C36 -46.0(5) 2_556 . . 2_556 ? N9 C33 C34 N9 -64.0(12) . . . 2_556 ? C35 C33 C34 N9 3.2(9) 2_556 . . 2_556 ? C36 C33 C34 N9 49.2(8) 2_556 . . 2_556 ? C33 C34 C35 C36 -0.4(13) . . . . ? C37 C34 C35 C36 114.3(9) 2_556 . . . ? C36 C34 C35 C36 69.1(12) 2_556 . . . ? N9 C34 C35 C36 114.9(10) 2_556 . . . ? C33 C34 C35 C33 -68.1(11) . . . 2_556 ? C37 C34 C35 C33 46.5(7) 2_556 . . 2_556 ? C36 C34 C35 C33 1.3(10) 2_556 . . 2_556 ? N9 C34 C35 C33 47.2(5) 2_556 . . 2_556 ? C33 C34 C35 N9 -115.3(8) . . . 2_556 ? C37 C34 C35 N9 -0.6(6) 2_556 . . 2_556 ? C36 C34 C35 N9 -45.8(8) 2_556 . . 2_556 ? C34 C35 C36 C37 1.4(13) . . . . ? C33 C35 C36 C37 95.0(9) 2_556 . . . ? N9 C35 C36 C37 96.2(10) 2_556 . . . ? C34 C35 C36 C33 -93.6(9) . . . 2_556 ? N9 C35 C36 C33 1.2(6) 2_556 . . 2_556 ? C34 C35 C36 C34 -52.2(10) . . . 2_556 ? C33 C35 C36 C34 41.5(5) 2_556 . . 2_556 ? N9 C35 C36 C34 42.6(7) 2_556 . . 2_556 ? C33 N9 C37 C36 -0.3(12) . . . . ? C35 N9 C37 C36 -63.8(10) 2_556 . . . ? C34 N9 C37 C36 -64.4(8) 2_556 . . . ? C33 N9 C37 C34 64.2(8) . . . 2_556 ? C35 N9 C37 C34 0.7(6) 2_556 . . 2_556 ? C35 C36 C37 N9 -1.1(14) . . . . ? C33 C36 C37 N9 66.4(11) 2_556 . . . ? C34 C36 C37 N9 70.3(8) 2_556 . . . ? C35 C36 C37 C34 -71.3(9) . . . 2_556 ? C33 C36 C37 C34 -3.8(7) 2_556 . . 2_556 ? C46 N10 C38 C39 -31.8(10) . . . . ? C42 N10 C38 C39 -0.5(14) . . . . ? C45 N10 C38 C39 -11.4(12) . . . . ? C42 N10 C38 C46 31.3(7) . . . . ? C45 N10 C38 C46 20.4(6) . . . . ? C46 N10 C38 C47 -17.4(8) . . . . ? C42 N10 C38 C47 13.9(11) . . . . ? C45 N10 C38 C47 3.0(9) . . . . ? N10 C38 C39 C47 33(3) . . . . ? C46 C38 C39 C47 7(2) . . . . ? N10 C38 C39 C40 2.7(18) . . . . ? C46 C38 C39 C40 -23.1(14) . . . . ? C47 C38 C39 C40 -30.3(19) . . . . ? N10 C38 C39 C46 25.7(8) . . . . ? C47 C38 C39 C46 -7(2) . . . . ? N10 C38 C39 N11 -7.1(17) . . . . ? C46 C38 C39 N11 -32.8(12) . . . . ? C47 C38 C39 N11 -40.0(19) . . . . ? C40 N11 C39 C47 -24(6) . . . . ? C43 N11 C39 C47 -66(3) . . . . ? C41 N11 C39 C47 -48(3) . . . . ? C43 N11 C39 C40 -43(5) . . . . ? C47 N11 C39 C40 24(6) . . . . ? C41 N11 C39 C40 -24(5) . . . . ? C40 N11 C39 C38 37(6) . . . . ? C43 N11 C39 C38 -6(3) . . . . ? C47 N11 C39 C38 60(3) . . . . ? C41 N11 C39 C38 12.6(15) . . . . ? C40 N11 C39 C46 10(6) . . . . ? C43 N11 C39 C46 -32.9(18) . . . . ? C47 N11 C39 C46 34(2) . . . . ? C41 N11 C39 C46 -14.4(8) . . . . ? C43 N11 C40 C47 -172(10) . . . . ? C41 N11 C40 C47 -170(13) . . . . ? C39 N11 C40 C47 38(9) . . . . ? C43 N11 C40 C39 150(3) . . . . ? C47 N11 C40 C39 -38(9) . . . . ? C41 N11 C40 C39 151(6) . . . . ? C43 N11 C40 C41 -2(3) . . . . ? C47 N11 C40 C41 170(13) . . . . ? C39 N11 C40 C41 -151(6) . . . . ? C47 N11 C40 C43 172(10) . . . . ? C41 N11 C40 C43 2(3) . . . . ? C39 N11 C40 C43 -150(3) . . . . ? C43 N11 C40 C46 -7(10) . . . . ? C47 N11 C40 C46 165(19) . . . . ? C41 N11 C40 C46 -6(6) . . . . ? C39 N11 C40 C46 -157(12) . . . . ? C47 C39 C40 N11 148(8) . . . . ? C38 C39 C40 N11 -148(5) . . . . ? C46 C39 C40 N11 -169(6) . . . . ? C38 C39 C40 C47 63(4) . . . . ? C46 C39 C40 C47 42(3) . . . . ? N11 C39 C40 C47 -148(8) . . . . ? C47 C39 C40 C41 -66(4) . . . . ? C38 C39 C40 C41 -2(2) . . . . ? C46 C39 C40 C41 -23.2(14) . . . . ? N11 C39 C40 C41 146(7) . . . . ? C47 C39 C40 C43 -130(6) . . . . ? C38 C39 C40 C43 -67(5) . . . . ? C46 C39 C40 C43 -88(5) . . . . ? N11 C39 C40 C43 81(6) . . . . ? C47 C39 C40 C46 -42(3) . . . . ? C38 C39 C40 C46 20.9(12) . . . . ? N11 C39 C40 C46 169(6) . . . . ? N11 C40 C41 C44 3(5) . . . . ? C47 C40 C41 C44 178(3) . . . . ? C39 C40 C41 C44 -154(2) . . . . ? C43 C40 C41 C44 1(2) . . . . ? C46 C40 C41 C44 179(3) . . . . ? N11 C40 C41 C45 180(3) . . . . ? C47 C40 C41 C45 -4(4) . . . . ? C39 C40 C41 C45 24(3) . . . . ? C43 C40 C41 C45 179(2) . . . . ? C46 C40 C41 C45 -3.3(18) . . . . ? N11 C40 C41 C43 1(3) . . . . ? C47 C40 C41 C43 177(3) . . . . ? C39 C40 C41 C43 -155(2) . . . . ? C46 C40 C41 C43 178.1(11) . . . . ? N11 C40 C41 C42 156(3) . . . . ? C47 C40 C41 C42 -28(3) . . . . ? C39 C40 C41 C42 0(2) . . . . ? C43 C40 C41 C42 155.0(13) . . . . ? C46 C40 C41 C42 -26.9(10) . . . . ? N11 C40 C41 C46 -177(4) . . . . ? C47 C40 C41 C46 -1(2) . . . . ? C39 C40 C41 C46 26.9(16) . . . . ? C43 C40 C41 C46 -178.1(11) . . . . ? C47 C40 C41 N11 176(5) . . . . ? C39 C40 C41 N11 -156(5) . . . . ? C43 C40 C41 N11 -1(3) . . . . ? C46 C40 C41 N11 177(4) . . . . ? N11 C40 C41 C47 -176(5) . . . . ? C39 C40 C41 C47 27.7(16) . . . . ? C43 C40 C41 C47 -177(3) . . . . ? C46 C40 C41 C47 1(2) . . . . ? C40 N11 C41 C44 -178(4) . . . . ? C43 N11 C41 C44 0.1(16) . . . . ? C47 N11 C41 C44 180(2) . . . . ? C39 N11 C41 C44 -164.0(18) . . . . ? C40 N11 C41 C45 0(5) . . . . ? C43 N11 C41 C45 178(4) . . . . ? C47 N11 C41 C45 -2(4) . . . . ? C39 N11 C41 C45 14(4) . . . . ? C40 N11 C41 C43 -178(4) . . . . ? C47 N11 C41 C43 179.4(16) . . . . ? C39 N11 C41 C43 -164.1(13) . . . . ? C40 N11 C41 C42 -32(4) . . . . ? C43 N11 C41 C42 146.4(16) . . . . ? C47 N11 C41 C42 -34.2(19) . . . . ? C39 N11 C41 C42 -17.7(18) . . . . ? C43 N11 C41 C40 178(4) . . . . ? C47 N11 C41 C40 -2(3) . . . . ? C39 N11 C41 C40 14(3) . . . . ? C40 N11 C41 C46 3(3) . . . . ? C43 N11 C41 C46 -178.6(11) . . . . ? C47 N11 C41 C46 0.8(12) . . . . ? C39 N11 C41 C46 17.3(9) . . . . ? C40 N11 C41 C47 2(3) . . . . ? C43 N11 C41 C47 -179.4(16) . . . . ? C39 N11 C41 C47 16.4(9) . . . . ? C46 N10 C42 C45 -19(3) . . . . ? C38 N10 C42 C45 -55(3) . . . . ? C38 N10 C42 C46 -36.0(8) . . . . ? C45 N10 C42 C46 19(3) . . . . ? C46 N10 C42 C41 33.8(10) . . . . ? C38 N10 C42 C41 -2.2(14) . . . . ? C45 N10 C42 C41 52(3) . . . . ? C46 N10 C42 C44 47.6(15) . . . . ? C38 N10 C42 C44 11.7(19) . . . . ? C45 N10 C42 C44 66(3) . . . . ? C44 C41 C42 C45 -65(3) . . . . ? C43 C41 C42 C45 -121(4) . . . . ? C40 C41 C42 C45 134(2) . . . . ? C46 C41 C42 C45 100(2) . . . . ? N11 C41 C42 C45 147(3) . . . . ? C47 C41 C42 C45 122(2) . . . . ? C44 C41 C42 C46 -165.0(18) . . . . ? C45 C41 C42 C46 -100(2) . . . . ? C43 C41 C42 C46 138(4) . . . . ? C40 C41 C42 C46 33.4(13) . . . . ? N11 C41 C42 C46 47.0(16) . . . . ? C47 C41 C42 C46 21.8(8) . . . . ? C44 C41 C42 N10 163.9(15) . . . . ? C45 C41 C42 N10 -131(2) . . . . ? C43 C41 C42 N10 107(3) . . . . ? C40 C41 C42 N10 2.3(17) . . . . ? C46 C41 C42 N10 -31.1(9) . . . . ? N11 C41 C42 N10 16(2) . . . . ? C47 C41 C42 N10 -9.2(12) . . . . ? C45 C41 C42 C44 65(3) . . . . ? C43 C41 C42 C44 -57(3) . . . . ? C40 C41 C42 C44 -162(2) . . . . ? C46 C41 C42 C44 165.0(18) . . . . ? N11 C41 C42 C44 -148(3) . . . . ? C47 C41 C42 C44 -173(2) . . . . ? C40 N11 C43 C44 2(4) . . . . ? C47 N11 C43 C44 -1(2) . . . . ? C41 N11 C43 C44 -0.1(12) . . . . ? C39 N11 C43 C44 23(2) . . . . ? C40 N11 C43 C41 2(4) . . . . ? C47 N11 C43 C41 -0.7(19) . . . . ? C39 N11 C43 C41 23.5(17) . . . . ? C47 N11 C43 C40 -2(3) . . . . ? C41 N11 C43 C40 -2(4) . . . . ? C39 N11 C43 C40 22(3) . . . . ? C45 C41 C43 C44 2(3) . . . . ? C42 C41 C43 C44 65(3) . . . . ? C40 C41 C43 C44 179.1(19) . . . . ? C46 C41 C43 C44 -178(3) . . . . ? N11 C41 C43 C44 179.9(17) . . . . ? C47 C41 C43 C44 -179.7(18) . . . . ? C44 C41 C43 N11 -179.9(17) . . . . ? C45 C41 C43 N11 -178(4) . . . . ? C42 C41 C43 N11 -115(4) . . . . ? C40 C41 C43 N11 -0.7(17) . . . . ? C46 C41 C43 N11 2.4(19) . . . . ? C47 C41 C43 N11 0.4(12) . . . . ? C44 C41 C43 C40 -179.1(19) . . . . ? C45 C41 C43 C40 -177(4) . . . . ? C42 C41 C43 C40 -114(4) . . . . ? C46 C41 C43 C40 3.1(17) . . . . ? N11 C41 C43 C40 0.7(17) . . . . ? C47 C41 C43 C40 1.2(11) . . . . ? N11 C40 C43 C44 -179(4) . . . . ? C47 C40 C43 C44 -7(7) . . . . ? C39 C40 C43 C44 79(5) . . . . ? C41 C40 C43 C44 -0.5(12) . . . . ? C46 C40 C43 C44 -2.2(13) . . . . ? C47 C40 C43 N11 171(10) . . . . ? C39 C40 C43 N11 -103(7) . . . . ? C41 C40 C43 N11 178(4) . . . . ? C46 C40 C43 N11 176(5) . . . . ? N11 C40 C43 C41 -178(4) . . . . ? C47 C40 C43 C41 -7(7) . . . . ? C39 C40 C43 C41 79(5) . . . . ? C46 C40 C43 C41 -1.7(9) . . . . ? C45 C41 C44 C43 -179.3(11) . . . . ? C42 C41 C44 C43 -157.1(11) . . . . ? C40 C41 C44 C43 -1(3) . . . . ? C46 C41 C44 C43 177(4) . . . . ? N11 C41 C44 C43 -0.1(14) . . . . ? C47 C41 C44 C43 1(6) . . . . ? C43 C41 C44 C45 179.3(11) . . . . ? C42 C41 C44 C45 22.2(8) . . . . ? C40 C41 C44 C45 178(3) . . . . ? C46 C41 C44 C45 -4(3) . . . . ? N11 C41 C44 C45 179(2) . . . . ? C47 C41 C44 C45 -180(100) . . . . ? C45 C41 C44 C42 -22.2(8) . . . . ? C43 C41 C44 C42 157.1(11) . . . . ? C40 C41 C44 C42 156(3) . . . . ? C46 C41 C44 C42 -26(3) . . . . ? N11 C41 C44 C42 157(2) . . . . ? C47 C41 C44 C42 158(6) . . . . ? N11 C43 C44 C41 0.2(18) . . . . ? C40 C43 C44 C41 0.7(16) . . . . ? N11 C43 C44 C45 -0.5(17) . . . . ? C41 C43 C44 C45 -0.7(10) . . . . ? C40 C43 C44 C45 0.1(15) . . . . ? N11 C43 C44 C42 -19.8(15) . . . . ? C41 C43 C44 C42 -20.0(10) . . . . ? C40 C43 C44 C42 -19.2(13) . . . . ? C45 C42 C44 C41 82(3) . . . . ? C46 C42 C44 C41 14.1(17) . . . . ? N10 C42 C44 C41 -26(2) . . . . ? C45 C42 C44 C43 109(3) . . . . ? C46 C42 C44 C43 40.8(12) . . . . ? N10 C42 C44 C43 1(2) . . . . ? C41 C42 C44 C43 26.7(14) . . . . ? C46 C42 C44 C45 -68(2) . . . . ? N10 C42 C44 C45 -108(3) . . . . ? C41 C42 C44 C45 -82(3) . . . . ? C46 C42 C45 C41 68.3(16) . . . . ? N10 C42 C45 C41 85(3) . . . . ? C44 C42 C45 C41 -42.7(15) . . . . ? N10 C42 C45 C46 16(2) . . . . ? C41 C42 C45 C46 -68.3(16) . . . . ? C44 C42 C45 C46 -111.1(18) . . . . ? C46 C42 C45 C44 111.1(18) . . . . ? N10 C42 C45 C44 127(2) . . . . ? C41 C42 C45 C44 42.7(15) . . . . ? C46 C42 C45 N10 -16(2) . . . . ? C41 C42 C45 N10 -85(3) . . . . ? C44 C42 C45 N10 -127(2) . . . . ? C44 C41 C45 C42 119(2) . . . . ? C43 C41 C45 C42 117(4) . . . . ? C40 C41 C45 C42 -60(3) . . . . ? C46 C41 C45 C42 -63.3(18) . . . . ? N11 C41 C45 C42 -60(4) . . . . ? C47 C41 C45 C42 -61(2) . . . . ? C44 C41 C45 C46 -178.1(16) . . . . ? C43 C41 C45 C46 -180(4) . . . . ? C42 C41 C45 C46 63.3(18) . . . . ? C40 C41 C45 C46 4(2) . . . . ? N11 C41 C45 C46 4(3) . . . . ? C47 C41 C45 C46 1.9(10) . . . . ? C43 C41 C45 C44 -2(3) . . . . ? C42 C41 C45 C44 -119(2) . . . . ? C40 C41 C45 C44 -178(3) . . . . ? C46 C41 C45 C44 178.1(16) . . . . ? N11 C41 C45 C44 -178(4) . . . . ? C47 C41 C45 C44 180(2) . . . . ? C44 C41 C45 N10 147.5(14) . . . . ? C43 C41 C45 N10 146(3) . . . . ? C42 C41 C45 N10 28.9(16) . . . . ? C40 C41 C45 N10 -31(2) . . . . ? C46 C41 C45 N10 -34.4(6) . . . . ? N11 C41 C45 N10 -31(4) . . . . ? C47 C41 C45 N10 -32.5(12) . . . . ? C41 C44 C45 C42 -83(3) . . . . ? C43 C44 C45 C42 -82(3) . . . . ? C43 C44 C45 C41 0.9(14) . . . . ? C42 C44 C45 C41 83(3) . . . . ? C41 C44 C45 C46 2.1(18) . . . . ? C43 C44 C45 C46 3.0(17) . . . . ? C42 C44 C45 C46 85(2) . . . . ? C41 C44 C45 N10 -50(2) . . . . ? C43 C44 C45 N10 -48.8(19) . . . . ? C42 C44 C45 N10 33.2(16) . . . . ? C46 N10 C45 C42 158(3) . . . . ? C38 N10 C45 C42 130(3) . . . . ? C46 N10 C45 C41 52.4(11) . . . . ? C38 N10 C45 C41 24.7(13) . . . . ? C42 N10 C45 C41 -105(3) . . . . ? C38 N10 C45 C46 -27.7(8) . . . . ? C42 N10 C45 C46 -158(3) . . . . ? C46 N10 C45 C44 82.7(15) . . . . ? C38 N10 C45 C44 55.0(15) . . . . ? C42 N10 C45 C44 -75(3) . . . . ? C45 C42 C46 N10 168.0(18) . . . . ? C41 C42 C46 N10 -149.4(10) . . . . ? C44 C42 C46 N10 -156.4(8) . . . . ? N10 C42 C46 C45 -168.0(18) . . . . ? C41 C42 C46 C45 42.6(13) . . . . ? C44 C42 C46 C45 35.6(13) . . . . ? C45 C42 C46 C47 -85(2) . . . . ? N10 C42 C46 C47 107.2(15) . . . . ? C41 C42 C46 C47 -42.2(16) . . . . ? C44 C42 C46 C47 -49.2(16) . . . . ? C45 C42 C46 C41 -42.6(13) . . . . ? N10 C42 C46 C41 149.4(10) . . . . ? C44 C42 C46 C41 -7.0(9) . . . . ? C45 C42 C46 C38 -163.8(16) . . . . ? N10 C42 C46 C38 28.2(7) . . . . ? C41 C42 C46 C38 -121.2(11) . . . . ? C44 C42 C46 C38 -128.2(8) . . . . ? C45 C42 C46 C40 -68.1(18) . . . . ? N10 C42 C46 C40 123.9(11) . . . . ? C41 C42 C46 C40 -25.6(12) . . . . ? C44 C42 C46 C40 -32.5(12) . . . . ? C45 C42 C46 C39 -112.5(18) . . . . ? N10 C42 C46 C39 79.5(12) . . . . ? C41 C42 C46 C39 -69.9(14) . . . . ? C44 C42 C46 C39 -76.9(13) . . . . ? C38 N10 C46 C42 147.4(8) . . . . ? C45 N10 C46 C42 -5.6(8) . . . . ? C38 N10 C46 C45 153.0(8) . . . . ? C42 N10 C46 C45 5.6(8) . . . . ? C38 N10 C46 C47 23.6(11) . . . . ? C42 N10 C46 C47 -123.7(13) . . . . ? C45 N10 C46 C47 -129.3(13) . . . . ? C38 N10 C46 C41 118.4(11) . . . . ? C42 N10 C46 C41 -29.0(11) . . . . ? C45 N10 C46 C41 -34.6(8) . . . . ? C42 N10 C46 C38 -147.4(8) . . . . ? C45 N10 C46 C38 -153.0(8) . . . . ? C38 N10 C46 C40 57.1(14) . . . . ? C42 N10 C46 C40 -90.3(15) . . . . ? C45 N10 C46 C40 -95.9(15) . . . . ? C38 N10 C46 C39 19.0(7) . . . . ? C42 N10 C46 C39 -128.3(9) . . . . ? C45 N10 C46 C39 -133.9(10) . . . . ? C41 C45 C46 C42 -118.9(18) . . . . ? C44 C45 C46 C42 -120.3(18) . . . . ? N10 C45 C46 C42 10.7(15) . . . . ? C42 C45 C46 N10 -10.7(15) . . . . ? C41 C45 C46 N10 -129.6(11) . . . . ? C44 C45 C46 N10 -131.0(10) . . . . ? C42 C45 C46 C47 116.0(18) . . . . ? C41 C45 C46 C47 -2.9(16) . . . . ? C44 C45 C46 C47 -4.3(17) . . . . ? N10 C45 C46 C47 126.7(13) . . . . ? C42 C45 C46 C41 118.9(18) . . . . ? C44 C45 C46 C41 -1.4(11) . . . . ? N10 C45 C46 C41 129.6(11) . . . . ? C42 C45 C46 C38 23(2) . . . . ? C41 C45 C46 C38 -96.3(17) . . . . ? C44 C45 C46 C38 -97.7(17) . . . . ? N10 C45 C46 C38 33.3(11) . . . . ? C42 C45 C46 C40 116.6(17) . . . . ? C41 C45 C46 C40 -2.3(13) . . . . ? C44 C45 C46 C40 -3.7(13) . . . . ? N10 C45 C46 C40 127.3(10) . . . . ? C42 C45 C46 C39 92(2) . . . . ? C41 C45 C46 C39 -27.2(17) . . . . ? C44 C45 C46 C39 -28.6(18) . . . . ? N10 C45 C46 C39 102.3(13) . . . . ? C44 C41 C46 C42 33(4) . . . . ? C45 C41 C46 C42 28.4(9) . . . . ? C43 C41 C46 C42 -152(2) . . . . ? C40 C41 C46 C42 -148.6(13) . . . . ? N11 C41 C46 C42 -150.0(12) . . . . ? C47 C41 C46 C42 -149.1(11) . . . . ? C44 C41 C46 N10 63(4) . . . . ? C45 C41 C46 N10 58.5(14) . . . . ? C43 C41 C46 N10 -121.7(18) . . . . ? C42 C41 C46 N10 30.1(11) . . . . ? C40 C41 C46 N10 -118.5(13) . . . . ? N11 C41 C46 N10 -119.9(11) . . . . ? C47 C41 C46 N10 -119.0(11) . . . . ? C44 C41 C46 C45 4(3) . . . . ? C43 C41 C46 C45 180(2) . . . . ? C42 C41 C46 C45 -28.4(9) . . . . ? C40 C41 C46 C45 -177.1(16) . . . . ? N11 C41 C46 C45 -178.4(15) . . . . ? C47 C41 C46 C45 -177.5(14) . . . . ? C44 C41 C46 C47 -178(4) . . . . ? C45 C41 C46 C47 177.5(14) . . . . ? C43 C41 C46 C47 -2.7(19) . . . . ? C42 C41 C46 C47 149.1(11) . . . . ? C40 C41 C46 C47 0.5(13) . . . . ? N11 C41 C46 C47 -0.9(12) . . . . ? C44 C41 C46 C38 127(4) . . . . ? C45 C41 C46 C38 122.7(16) . . . . ? C43 C41 C46 C38 -58(2) . . . . ? C42 C41 C46 C38 94.2(15) . . . . ? C40 C41 C46 C38 -54.4(16) . . . . ? N11 C41 C46 C38 -55.7(15) . . . . ? C47 C41 C46 C38 -54.9(12) . . . . ? C44 C41 C46 C40 -179(4) . . . . ? C45 C41 C46 C40 177.1(16) . . . . ? C43 C41 C46 C40 -3.1(17) . . . . ? C42 C41 C46 C40 148.6(13) . . . . ? N11 C41 C46 C40 -1.3(15) . . . . ? C47 C41 C46 C40 -0.5(13) . . . . ? C44 C41 C46 C39 165(4) . . . . ? C45 C41 C46 C39 160.4(12) . . . . ? C43 C41 C46 C39 -19.8(19) . . . . ? C42 C41 C46 C39 132.0(10) . . . . ? C40 C41 C46 C39 -16.6(12) . . . . ? N11 C41 C46 C39 -18.0(10) . . . . ? C47 C41 C46 C39 -17.1(9) . . . . ? N10 C38 C46 C42 -30.9(8) . . . . ? C39 C38 C46 C42 123.0(11) . . . . ? C47 C38 C46 C42 127.1(12) . . . . ? C39 C38 C46 N10 153.9(9) . . . . ? C47 C38 C46 N10 158.0(10) . . . . ? N10 C38 C46 C45 -42.0(14) . . . . ? C39 C38 C46 C45 111.9(16) . . . . ? C47 C38 C46 C45 116.0(16) . . . . ? N10 C38 C46 C47 -158.0(10) . . . . ? C39 C38 C46 C47 -4.1(12) . . . . ? N10 C38 C46 C41 -97.6(13) . . . . ? C39 C38 C46 C41 56.3(15) . . . . ? C47 C38 C46 C41 60.4(14) . . . . ? N10 C38 C46 C40 -138.0(10) . . . . ? C39 C38 C46 C40 16.0(11) . . . . ? C47 C38 C46 C40 20.1(10) . . . . ? N10 C38 C46 C39 -153.9(9) . . . . ? C47 C38 C46 C39 4.1(12) . . . . ? N11 C40 C46 C42 35(9) . . . . ? C47 C40 C46 C42 -153(2) . . . . ? C39 C40 C46 C42 -128.2(12) . . . . ? C41 C40 C46 C42 27.8(12) . . . . ? C43 C40 C46 C42 29.4(15) . . . . ? N11 C40 C46 N10 103(8) . . . . ? C47 C40 C46 N10 -85(2) . . . . ? C39 C40 C46 N10 -60.2(16) . . . . ? C41 C40 C46 N10 95.8(15) . . . . ? C43 C40 C46 N10 97.4(16) . . . . ? N11 C40 C46 C45 9(8) . . . . ? C47 C40 C46 C45 -179(2) . . . . ? C39 C40 C46 C45 -154.1(12) . . . . ? C41 C40 C46 C45 2.0(11) . . . . ? C43 C40 C46 C45 3.5(13) . . . . ? N11 C40 C46 C47 -172(10) . . . . ? C39 C40 C46 C47 24.9(19) . . . . ? C41 C40 C46 C47 -179(3) . . . . ? C43 C40 C46 C47 -177(3) . . . . ? N11 C40 C46 C41 7(8) . . . . ? C47 C40 C46 C41 179(3) . . . . ? C39 C40 C46 C41 -156.0(16) . . . . ? C43 C40 C46 C41 1.6(9) . . . . ? N11 C40 C46 C38 146(8) . . . . ? C47 C40 C46 C38 -42(2) . . . . ? C39 C40 C46 C38 -16.7(11) . . . . ? C41 C40 C46 C38 139.3(11) . . . . ? C43 C40 C46 C38 140.9(12) . . . . ? N11 C40 C46 C39 163(9) . . . . ? C47 C40 C46 C39 -24.9(19) . . . . ? C41 C40 C46 C39 156.0(16) . . . . ? C43 C40 C46 C39 157.6(19) . . . . ? C47 C39 C46 C42 107(3) . . . . ? C40 C39 C46 C42 73.2(17) . . . . ? C38 C39 C46 C42 -83.8(14) . . . . ? N11 C39 C46 C42 70.4(14) . . . . ? C47 C39 C46 N10 169(3) . . . . ? C40 C39 C46 N10 135.5(13) . . . . ? C38 C39 C46 N10 -21.4(8) . . . . ? N11 C39 C46 N10 132.7(9) . . . . ? C47 C39 C46 C45 70(3) . . . . ? C40 C39 C46 C45 36.7(18) . . . . ? C38 C39 C46 C45 -120.2(15) . . . . ? N11 C39 C46 C45 34.0(15) . . . . ? C40 C39 C46 C47 -34(3) . . . . ? C38 C39 C46 C47 170(3) . . . . ? N11 C39 C46 C47 -36(3) . . . . ? C47 C39 C46 C41 52(3) . . . . ? C40 C39 C46 C41 18.9(13) . . . . ? C38 C39 C46 C41 -138.0(10) . . . . ? N11 C39 C46 C41 16.2(9) . . . . ? C47 C39 C46 C38 -170(3) . . . . ? C40 C39 C46 C38 156.9(15) . . . . ? N11 C39 C46 C38 154.1(11) . . . . ? C47 C39 C46 C40 34(3) . . . . ? C38 C39 C46 C40 -156.9(15) . . . . ? N11 C39 C46 C40 -2.8(15) . . . . ? C38 C39 C47 C40 -126(3) . . . . ? C46 C39 C47 C40 -117(4) . . . . ? N11 C39 C47 C40 10(3) . . . . ? C40 C39 C47 C46 117(4) . . . . ? C38 C39 C47 C46 -9(3) . . . . ? N11 C39 C47 C46 127(3) . . . . ? C40 C39 C47 N11 -10(3) . . . . ? C38 C39 C47 N11 -136.1(17) . . . . ? C46 C39 C47 N11 -127(3) . . . . ? C40 C39 C47 C38 126(3) . . . . ? C46 C39 C47 C38 9(3) . . . . ? N11 C39 C47 C38 136.1(17) . . . . ? C40 C39 C47 C41 56(3) . . . . ? C38 C39 C47 C41 -70(4) . . . . ? C46 C39 C47 C41 -61(3) . . . . ? N11 C39 C47 C41 66(3) . . . . ? N11 C40 C47 C39 -64(12) . . . . ? C41 C40 C47 C39 126(3) . . . . ? C43 C40 C47 C39 132(6) . . . . ? C46 C40 C47 C39 125(4) . . . . ? N11 C40 C47 C46 171(11) . . . . ? C39 C40 C47 C46 -125(4) . . . . ? C41 C40 C47 C46 1(2) . . . . ? C43 C40 C47 C46 6(8) . . . . ? C39 C40 C47 N11 64(12) . . . . ? C41 C40 C47 N11 -170(13) . . . . ? C43 C40 C47 N11 -164(18) . . . . ? C46 C40 C47 N11 -171(11) . . . . ? N11 C40 C47 C38 -131(10) . . . . ? C39 C40 C47 C38 -67(3) . . . . ? C41 C40 C47 C38 59(4) . . . . ? C43 C40 C47 C38 65(8) . . . . ? C46 C40 C47 C38 58(3) . . . . ? N11 C40 C47 C41 170(13) . . . . ? C39 C40 C47 C41 -126(3) . . . . ? C43 C40 C47 C41 6(5) . . . . ? C46 C40 C47 C41 -1(2) . . . . ? C42 C46 C47 C39 -91(3) . . . . ? N10 C46 C47 C39 -12(3) . . . . ? C45 C46 C47 C39 -125(3) . . . . ? C41 C46 C47 C39 -127(3) . . . . ? C38 C46 C47 C39 8(2) . . . . ? C40 C46 C47 C39 -126(4) . . . . ? C42 C46 C47 C40 35(3) . . . . ? N10 C46 C47 C40 114(2) . . . . ? C45 C46 C47 C40 1(3) . . . . ? C41 C46 C47 C40 -1(2) . . . . ? C38 C46 C47 C40 134(2) . . . . ? C39 C46 C47 C40 126(4) . . . . ? C42 C46 C47 N11 37(2) . . . . ? N10 C46 C47 N11 115.5(15) . . . . ? C45 C46 C47 N11 3(2) . . . . ? C41 C46 C47 N11 1.1(15) . . . . ? C38 C46 C47 N11 136.2(16) . . . . ? C40 C46 C47 N11 2(2) . . . . ? C39 C46 C47 N11 128(4) . . . . ? C42 C46 C47 C38 -99.3(15) . . . . ? N10 C46 C47 C38 -20.7(10) . . . . ? C45 C46 C47 C38 -133.2(12) . . . . ? C41 C46 C47 C38 -135.2(8) . . . . ? C40 C46 C47 C38 -134(2) . . . . ? C39 C46 C47 C38 -8(2) . . . . ? C42 C46 C47 C41 35.8(14) . . . . ? N10 C46 C47 C41 114.4(11) . . . . ? C45 C46 C47 C41 2.0(11) . . . . ? C38 C46 C47 C41 135.2(8) . . . . ? C40 C46 C47 C41 1(2) . . . . ? C39 C46 C47 C41 127(3) . . . . ? C40 N11 C47 C39 120(12) . . . . ? C43 N11 C47 C39 130(3) . . . . ? C41 N11 C47 C39 129(3) . . . . ? C43 N11 C47 C40 9(11) . . . . ? C41 N11 C47 C40 9(11) . . . . ? C39 N11 C47 C40 -120(12) . . . . ? C40 N11 C47 C46 -10(12) . . . . ? C43 N11 C47 C46 0(3) . . . . ? C41 N11 C47 C46 -1.0(14) . . . . ? C39 N11 C47 C46 -130(3) . . . . ? C40 N11 C47 C38 58(12) . . . . ? C43 N11 C47 C38 67(3) . . . . ? C41 N11 C47 C38 67(2) . . . . ? C39 N11 C47 C38 -62(3) . . . . ? C40 N11 C47 C41 -9(11) . . . . ? C43 N11 C47 C41 0.6(16) . . . . ? C39 N11 C47 C41 -129(3) . . . . ? N10 C38 C47 C39 -153(2) . . . . ? C46 C38 C47 C39 -171(3) . . . . ? N10 C38 C47 C40 -57(4) . . . . ? C39 C38 C47 C40 96(5) . . . . ? C46 C38 C47 C40 -75(4) . . . . ? N10 C38 C47 C46 18.0(8) . . . . ? C39 C38 C47 C46 171(3) . . . . ? N10 C38 C47 N11 -69(3) . . . . ? C39 C38 C47 N11 84(3) . . . . ? C46 C38 C47 N11 -87(2) . . . . ? N10 C38 C47 C41 -16.6(11) . . . . ? C39 C38 C47 C41 136(3) . . . . ? C46 C38 C47 C41 -34.5(7) . . . . ? C44 C41 C47 C39 -92(7) . . . . ? C45 C41 C47 C39 88(4) . . . . ? C43 C41 C47 C39 -91(4) . . . . ? C42 C41 C47 C39 67(4) . . . . ? C40 C41 C47 C39 -88(5) . . . . ? C46 C41 C47 C39 91(4) . . . . ? N11 C41 C47 C39 -91(4) . . . . ? C44 C41 C47 C40 -3(6) . . . . ? C45 C41 C47 C40 177(3) . . . . ? C43 C41 C47 C40 -3(3) . . . . ? C42 C41 C47 C40 155(3) . . . . ? C46 C41 C47 C40 179(3) . . . . ? N11 C41 C47 C40 -2(3) . . . . ? C44 C41 C47 C46 178(6) . . . . ? C45 C41 C47 C46 -2.2(12) . . . . ? C43 C41 C47 C46 178.4(11) . . . . ? C42 C41 C47 C46 -23.7(9) . . . . ? C40 C41 C47 C46 -179(3) . . . . ? N11 C41 C47 C46 178.8(16) . . . . ? C44 C41 C47 N11 -1(6) . . . . ? C45 C41 C47 N11 178.9(16) . . . . ? C43 C41 C47 N11 -0.4(12) . . . . ? C42 C41 C47 N11 157.4(14) . . . . ? C40 C41 C47 N11 2(3) . . . . ? C46 C41 C47 N11 -178.8(16) . . . . ? C44 C41 C47 C38 -144(6) . . . . ? C45 C41 C47 C38 36.3(15) . . . . ? C43 C41 C47 C38 -143.1(10) . . . . ? C42 C41 C47 C38 14.8(11) . . . . ? C40 C41 C47 C38 -140(3) . . . . ? C46 C41 C47 C38 38.5(8) . . . . ? N11 C41 C47 C38 -142.6(16) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1A N3 1.06(3) 1.74(3) 2.791(4) 171(3) 2 O1 H1B N9 0.86(3) 1.80(3) 2.664(6) 176(3) . _diffrn_measured_fraction_theta_max 0.901 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.901 _refine_diff_density_max 0.296 _refine_diff_density_min -0.267 _refine_diff_density_rms 0.050