# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1835 data_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C25 H41 Li N4' _chemical_formula_weight 404.56 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' 'Li' 'Li' -0.0003 0.0001 '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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 9.987(2) _cell_length_b 13.692(3) _cell_length_c 18.553(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2537.0(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prismatic _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.059 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 888 _exptl_absorpt_coefficient_mu 0.062 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25387 _diffrn_reflns_av_R_equivalents 0.1156 _diffrn_reflns_av_sigmaI/netI 0.1201 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 28.47 _reflns_number_total 5769 _reflns_number_gt 3246 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+1.3805P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0(4) _refine_ls_number_reflns 5769 _refine_ls_number_parameters 278 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1771 _refine_ls_R_factor_gt 0.0911 _refine_ls_wR_factor_ref 0.1509 _refine_ls_wR_factor_gt 0.1261 _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_restrained_S_all 1.101 _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 N1 N 0.7070(3) 0.17281(19) 0.78649(13) 0.0347(7) Uani 1 1 d . . . C1 C 0.7741(3) 0.1982(2) 0.72008(17) 0.0354(8) Uani 1 1 d . . . H1 H 0.8314 0.2550 0.7292 0.042 Uiso 1 1 calc R . . Li1 Li 0.8026(6) 0.0875(4) 0.8530(3) 0.0353(13) Uani 1 1 d . . . N2 N 0.7952(3) 0.0504(2) 0.97619(13) 0.0347(7) Uani 1 1 d . . . C2 C 0.8633(4) 0.1127(3) 0.69633(18) 0.0484(10) Uani 1 1 d . . . H2A H 0.8082 0.0581 0.6832 0.073 Uiso 1 1 calc R . . H2B H 0.9213 0.0943 0.7353 0.073 Uiso 1 1 calc R . . H2C H 0.9163 0.1322 0.6556 0.073 Uiso 1 1 calc R . . N3 N 1.0160(3) 0.1169(2) 0.87877(14) 0.0381(7) Uani 1 1 d . . . C3 C 0.6830(3) 0.2215(2) 0.65607(17) 0.0333(8) Uani 1 1 d . . . N4 N 0.7648(3) -0.0681(2) 0.84406(15) 0.0427(8) Uani 1 1 d . . . C4 C 0.5683(3) 0.1680(3) 0.64302(18) 0.0371(9) Uani 1 1 d . . . H4 H 0.5433 0.1190 0.6751 0.045 Uiso 1 1 calc R . . C5 C 0.4895(4) 0.1863(3) 0.58259(19) 0.0446(9) Uani 1 1 d . . . H5 H 0.4121 0.1499 0.5749 0.054 Uiso 1 1 calc R . . C6 C 0.5257(4) 0.2582(3) 0.53398(19) 0.0512(11) Uani 1 1 d . . . H6 H 0.4735 0.2701 0.4934 0.061 Uiso 1 1 calc R . . C7 C 0.6391(5) 0.3117(3) 0.5463(2) 0.0541(11) Uani 1 1 d . . . H7 H 0.6639 0.3606 0.5142 0.065 Uiso 1 1 calc R . . C8 C 0.7170(4) 0.2935(3) 0.60641(18) 0.0463(10) Uani 1 1 d . . . H8 H 0.7940 0.3303 0.6138 0.056 Uiso 1 1 calc R . . C9 C 0.6145(3) 0.2490(2) 0.80721(17) 0.0350(8) Uani 1 1 d . . . H9 H 0.5628 0.2671 0.7643 0.042 Uiso 1 1 calc R . . C10 C 0.5159(4) 0.2101(3) 0.86350(19) 0.0463(10) Uani 1 1 d . . . H10A H 0.5647 0.1833 0.9034 0.069 Uiso 1 1 calc R . . H10B H 0.4612 0.1602 0.8422 0.069 Uiso 1 1 calc R . . H10C H 0.4600 0.2625 0.8801 0.069 Uiso 1 1 calc R . . C11 C 0.6839(3) 0.3416(3) 0.83498(17) 0.0371(9) Uani 1 1 d . . . C12 C 0.7587(4) 0.3396(3) 0.89771(19) 0.0516(11) Uani 1 1 d . . . H12 H 0.7648 0.2822 0.9243 0.062 Uiso 1 1 calc R . . C13 C 0.8248(4) 0.4231(4) 0.9211(3) 0.0735(16) Uani 1 1 d . . . H13 H 0.8748 0.4210 0.9634 0.088 Uiso 1 1 calc R . . C14 C 0.8172(5) 0.5091(4) 0.8824(3) 0.0855(18) Uani 1 1 d . . . H14 H 0.8607 0.5650 0.8987 0.103 Uiso 1 1 calc R . . C15 C 0.7465(5) 0.5110(4) 0.8213(2) 0.0762(15) Uani 1 1 d . . . H15 H 0.7426 0.5685 0.7946 0.091 Uiso 1 1 calc R . . C16 C 0.6791(4) 0.4292(3) 0.7970(2) 0.0528(11) Uani 1 1 d . . . H16 H 0.6297 0.4328 0.7546 0.063 Uiso 1 1 calc R . . C17 C 0.6217(4) -0.0647(3) 0.8277(2) 0.0574(11) Uani 1 1 d . . . H17A H 0.5764 -0.0267 0.8637 0.086 Uiso 1 1 calc R . . H17B H 0.5861 -0.1298 0.8274 0.086 Uiso 1 1 calc R . . H17C H 0.6086 -0.0353 0.7812 0.086 Uiso 1 1 calc R . . C18 C 0.8318(5) -0.1272(3) 0.7902(2) 0.0671(13) Uani 1 1 d . . . H18A H 0.7981 -0.1928 0.7923 0.101 Uiso 1 1 calc R . . H18B H 0.9263 -0.1275 0.7995 0.101 Uiso 1 1 calc R . . H18C H 0.8152 -0.1005 0.7432 0.101 Uiso 1 1 calc R . . C19 C 0.7879(4) -0.1121(3) 0.91516(18) 0.0435(9) Uani 1 1 d . . . H19A H 0.8831 -0.1237 0.9211 0.052 Uiso 1 1 calc R . . H19B H 0.7430 -0.1749 0.9170 0.052 Uiso 1 1 calc R . . C20 C 0.7391(4) -0.0499(3) 0.97713(18) 0.0427(9) Uani 1 1 d . . . H20A H 0.6422 -0.0460 0.9752 0.051 Uiso 1 1 calc R . . H20B H 0.7634 -0.0813 1.0222 0.051 Uiso 1 1 calc R . . C21 C 0.7208(4) 0.1101(3) 1.02812(18) 0.0478(10) Uani 1 1 d . . . H21A H 0.7578 0.1748 1.0291 0.072 Uiso 1 1 calc R . . H21B H 0.7277 0.0813 1.0752 0.072 Uiso 1 1 calc R . . H21C H 0.6284 0.1132 1.0141 0.072 Uiso 1 1 calc R . . C22 C 0.9388(3) 0.0502(3) 0.99529(18) 0.0393(9) Uani 1 1 d . . . H22A H 0.9781 -0.0120 0.9821 0.047 Uiso 1 1 calc R . . H22B H 0.9485 0.0583 1.0470 0.047 Uiso 1 1 calc R . . C23 C 1.0120(4) 0.1322(3) 0.95657(18) 0.0416(9) Uani 1 1 d . . . H23A H 0.9677 0.1937 0.9667 0.050 Uiso 1 1 calc R . . H23B H 1.1028 0.1364 0.9749 0.050 Uiso 1 1 calc R . . C24 C 1.0630(4) 0.2069(3) 0.8431(2) 0.0508(10) Uani 1 1 d . . . H24A H 1.0653 0.1969 0.7919 0.076 Uiso 1 1 calc R . . H24B H 1.1512 0.2227 0.8600 0.076 Uiso 1 1 calc R . . H24C H 1.0030 0.2596 0.8541 0.076 Uiso 1 1 calc R . . C25 C 1.1088(4) 0.0380(3) 0.8606(2) 0.0574(11) Uani 1 1 d . . . H25A H 1.0795 -0.0214 0.8832 0.086 Uiso 1 1 calc R . . H25B H 1.1968 0.0543 0.8776 0.086 Uiso 1 1 calc R . . H25C H 1.1109 0.0293 0.8093 0.086 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0382(17) 0.0352(17) 0.0307(15) -0.0018(13) 0.0034(12) 0.0047(14) C1 0.038(2) 0.035(2) 0.0326(18) -0.0035(16) -0.0013(15) 0.0035(17) Li1 0.037(3) 0.035(3) 0.034(3) -0.005(2) 0.000(2) -0.006(3) N2 0.0381(17) 0.0322(17) 0.0339(15) 0.0030(13) -0.0001(13) -0.0032(14) C2 0.052(2) 0.055(3) 0.038(2) -0.002(2) 0.0033(18) 0.011(2) N3 0.0379(17) 0.0391(18) 0.0373(16) -0.0010(14) 0.0029(13) 0.0036(15) C3 0.040(2) 0.030(2) 0.0304(18) -0.0058(15) 0.0089(15) 0.0017(17) N4 0.055(2) 0.0351(18) 0.0378(17) -0.0050(14) -0.0082(14) -0.0021(15) C4 0.047(2) 0.029(2) 0.035(2) 0.0026(16) 0.0016(16) 0.0067(18) C5 0.045(2) 0.048(2) 0.040(2) -0.013(2) -0.0068(18) 0.012(2) C6 0.072(3) 0.058(3) 0.0246(19) 0.0008(19) -0.0076(18) 0.023(2) C7 0.077(3) 0.044(3) 0.041(2) 0.016(2) 0.009(2) 0.008(2) C8 0.053(2) 0.044(2) 0.042(2) 0.0029(18) 0.0091(18) -0.003(2) C9 0.036(2) 0.042(2) 0.0275(17) -0.0004(16) 0.0008(15) 0.0006(18) C10 0.044(2) 0.050(3) 0.045(2) -0.0032(19) 0.0058(17) 0.001(2) C11 0.031(2) 0.047(2) 0.0339(19) -0.0111(18) 0.0082(15) 0.0001(17) C12 0.043(2) 0.067(3) 0.045(2) -0.020(2) -0.0003(17) 0.003(2) C13 0.039(3) 0.117(5) 0.064(3) -0.049(3) 0.004(2) -0.012(3) C14 0.090(4) 0.080(4) 0.087(4) -0.056(3) 0.050(3) -0.048(3) C15 0.111(4) 0.059(3) 0.058(3) -0.027(2) 0.039(3) -0.031(3) C16 0.062(3) 0.052(3) 0.044(2) -0.001(2) 0.0140(19) -0.005(2) C17 0.069(3) 0.047(3) 0.057(3) 0.008(2) -0.024(2) -0.018(2) C18 0.109(4) 0.044(3) 0.048(2) -0.013(2) 0.000(2) 0.003(2) C19 0.051(2) 0.034(2) 0.046(2) 0.0012(17) -0.0078(18) -0.0046(19) C20 0.045(2) 0.045(2) 0.038(2) 0.0096(17) -0.0038(16) -0.0080(19) C21 0.057(2) 0.049(2) 0.037(2) 0.0003(18) 0.0079(18) 0.000(2) C22 0.045(2) 0.041(2) 0.0324(19) -0.0005(17) -0.0065(16) 0.0005(18) C23 0.037(2) 0.046(2) 0.043(2) -0.0003(18) -0.0067(16) -0.0060(18) C24 0.047(2) 0.059(3) 0.047(2) 0.008(2) 0.0084(18) -0.006(2) C25 0.050(3) 0.064(3) 0.058(3) 0.008(2) 0.011(2) 0.012(2) _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 C1 1.445(4) . ? N1 C9 1.446(4) . ? N1 Li1 1.949(6) . ? C1 C3 1.529(4) . ? C1 C2 1.537(5) . ? Li1 N4 2.170(6) . ? Li1 N3 2.222(6) . ? Li1 N2 2.343(6) . ? N2 C21 1.465(4) . ? N2 C22 1.477(4) . ? N2 C20 1.483(4) . ? N3 C23 1.459(4) . ? N3 C25 1.463(4) . ? N3 C24 1.475(4) . ? C3 C4 1.381(4) . ? C3 C8 1.392(5) . ? N4 C18 1.449(4) . ? N4 C17 1.463(5) . ? N4 C19 1.468(4) . ? C4 C5 1.393(4) . ? C5 C6 1.384(5) . ? C6 C7 1.369(6) . ? C7 C8 1.382(5) . ? C9 C10 1.531(4) . ? C9 C11 1.534(5) . ? C11 C12 1.383(5) . ? C11 C16 1.393(5) . ? C12 C13 1.390(6) . ? C13 C14 1.382(7) . ? C14 C15 1.336(7) . ? C15 C16 1.382(5) . ? C19 C20 1.511(5) . ? C22 C23 1.520(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 N1 C9 110.4(2) . . ? C1 N1 Li1 117.2(3) . . ? C9 N1 Li1 125.3(3) . . ? N1 C1 C3 115.9(3) . . ? N1 C1 C2 109.3(3) . . ? C3 C1 C2 106.3(3) . . ? N1 Li1 N4 117.1(3) . . ? N1 Li1 N3 119.8(3) . . ? N4 Li1 N3 111.2(3) . . ? N1 Li1 N2 137.1(3) . . ? N4 Li1 N2 81.7(2) . . ? N3 Li1 N2 81.9(2) . . ? C21 N2 C22 109.6(3) . . ? C21 N2 C20 108.5(3) . . ? C22 N2 C20 111.2(3) . . ? C21 N2 Li1 122.5(3) . . ? C22 N2 Li1 101.7(2) . . ? C20 N2 Li1 103.0(2) . . ? C23 N3 C25 110.5(3) . . ? C23 N3 C24 109.5(3) . . ? C25 N3 C24 108.2(3) . . ? C23 N3 Li1 102.3(2) . . ? C25 N3 Li1 115.1(3) . . ? C24 N3 Li1 111.1(3) . . ? C4 C3 C8 117.5(3) . . ? C4 C3 C1 121.2(3) . . ? C8 C3 C1 121.1(3) . . ? C18 N4 C17 109.0(3) . . ? C18 N4 C19 108.6(3) . . ? C17 N4 C19 110.7(3) . . ? C18 N4 Li1 121.4(3) . . ? C17 N4 Li1 98.9(3) . . ? C19 N4 Li1 107.8(3) . . ? C3 C4 C5 121.0(3) . . ? C6 C5 C4 120.3(4) . . ? C7 C6 C5 119.2(4) . . ? C6 C7 C8 120.3(4) . . ? C7 C8 C3 121.6(4) . . ? N1 C9 C10 110.0(3) . . ? N1 C9 C11 113.4(3) . . ? C10 C9 C11 110.4(3) . . ? C12 C11 C16 117.5(3) . . ? C12 C11 C9 120.7(3) . . ? C16 C11 C9 121.8(3) . . ? C11 C12 C13 120.2(4) . . ? C14 C13 C12 120.8(4) . . ? C15 C14 C13 119.2(5) . . ? C14 C15 C16 121.2(5) . . ? C15 C16 C11 121.1(4) . . ? N4 C19 C20 113.7(3) . . ? N2 C20 C19 113.0(3) . . ? N2 C22 C23 110.7(3) . . ? N3 C23 C22 112.0(3) . . ? _diffrn_measured_fraction_theta_max 0.911 _diffrn_reflns_theta_full 28.47 _diffrn_measured_fraction_theta_full 0.911 _refine_diff_density_max 0.202 _refine_diff_density_min -0.190 _refine_diff_density_rms 0.042 data_bambna _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1992-1997)' _computing_structure_solution ? _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #------------------------------------------------------------------------------ _cell_length_a 9.8409(2) _cell_length_b 9.9864(3) _cell_length_c 10.7169(2) _cell_angle_alpha 94.128(1) _cell_angle_beta 114.261(2) _cell_angle_gamma 98.962(1) _cell_volume 937.59(4) _cell_formula_units_Z 2 _cell_measurement_temperature 123K _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'unknown' _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.18 _exptl_crystal_density_diffrn 0.944 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 266.40 _chemical_formula_analytical ? _chemical_formula_sum 'C13 H31 N4 Na ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 296.00 _exptl_absorpt_coefficient_mu 0.077 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 273.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'unknown' _diffrn_measurement_method ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 14279 _reflns_number_total 4391 _reflns_number_gt 2457 _reflns_threshold_expression I>2.00\s(I) _diffrn_reflns_av_R_equivalents 0.05241 _diffrn_reflns_av_sigmaI/netI 0.140 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.73 _diffrn_reflns_theta_max 28.32 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 26 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 62 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 8 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Na 0 2 0.030 0.025 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Na(1) 0.4632(2) 0.6112(2) 0.8876(1) 0.0199(4) 1.000 . Uani d ? N(1) 0.5509(4) 0.6325(3) 1.1372(3) 0.0222(9) 1.000 . Uani d ? N(2) 0.2518(4) 0.7319(3) 0.8727(3) 0.0222(9) 1.000 . Uani d ? N(3) 0.3145(4) 0.6434(4) 0.6339(3) 0.029(1) 1.000 . Uani d ? N(4) 0.6499(4) 0.7330(5) 0.7993(3) 0.047(1) 1.000 . Uani d ? C(1) 0.6432(5) 0.7422(4) 1.2348(3) 0.020(1) 1.000 . Uani d ? C(2) 0.6033(5) 0.8225(4) 1.3178(4) 0.029(1) 1.000 . Uani d ? C(3) 0.8035(4) 0.7728(4) 1.2489(3) 0.017(1) 1.000 . Uani d ? C(4) 0.9025(5) 0.9002(4) 1.3125(4) 0.024(1) 1.000 . Uani d ? C(5) 1.0477(5) 0.9279(4) 1.3209(4) 0.029(1) 1.000 . Uani d ? C(6) 1.1020(5) 0.8296(5) 1.2678(4) 0.030(1) 1.000 . Uani d ? C(7) 1.0079(5) 0.7024(4) 1.2060(4) 0.028(1) 1.000 . Uani d ? C(8) 0.8617(5) 0.6749(4) 1.1960(3) 0.023(1) 1.000 . Uani d ? C(9) 0.3535(5) 0.8675(4) 0.9227(4) 0.033(1) 1.000 . Uani d ? C(10) 0.1704(5) 0.7084(4) 0.9588(4) 0.030(1) 1.000 . Uani d ? C(11) 0.1408(5) 0.7196(4) 0.7276(4) 0.026(1) 1.000 . Uani d ? C(12) 0.2149(5) 0.7393(4) 0.6287(4) 0.031(1) 1.000 . Uani d ? C(13) 0.2232(5) 0.5097(5) 0.5556(4) 0.034(1) 1.000 . Uani d ? C(14) 0.4231(6) 0.6918(6) 0.5766(4) 0.057(2) 1.000 . Uani d ? C(15) 0.5595(7) 0.773(1) 0.6636(6) 0.117(3) 1.000 . Uani d ? C(16) 0.7276(7) 0.6250(6) 0.7886(5) 0.060(2) 1.000 . Uani d ? C(17) 0.7611(6) 0.8533(5) 0.8844(5) 0.050(2) 1.000 . Uani d ? H(1) 0.4423 0.6283 1.1272 0.041 1.000 . Uiso c ? H(2) 0.5022 0.8038 1.3102 0.034 1.000 . Uiso c ? H(3) 0.6762 0.8968 1.3829 0.034 1.000 . Uiso c ? H(4) 0.8684 0.9692 1.3509 0.029 1.000 . Uiso c ? H(5) 1.1110 1.0156 1.3635 0.035 1.000 . Uiso c ? H(6) 1.2024 0.8489 1.2737 0.036 1.000 . Uiso c ? H(7) 1.0444 0.6334 1.1704 0.033 1.000 . Uiso c ? H(8) 0.7983 0.5876 1.1519 0.028 1.000 . Uiso c ? H(9) 0.4243 0.8711 1.0159 0.039 1.000 . Uiso c ? H(10) 0.4066 0.8832 0.8667 0.039 1.000 . Uiso c ? H(11) 0.2950 0.9360 0.9173 0.039 1.000 . Uiso c ? H(12) 0.2416 0.7148 1.0525 0.037 1.000 . Uiso c ? H(13) 0.1098 0.7753 0.9513 0.037 1.000 . Uiso c ? H(14) 0.1068 0.6195 0.9285 0.037 1.000 . Uiso c ? H(15) 0.0809 0.7872 0.7207 0.032 1.000 . Uiso c ? H(16) 0.0770 0.6310 0.7009 0.032 1.000 . Uiso c ? H(17) 0.2734 0.8300 0.6518 0.037 1.000 . Uiso c ? H(18) 0.1367 0.7270 0.5371 0.037 1.000 . Uiso c ? H(19) 0.1510 0.4784 0.5900 0.042 1.000 . Uiso c ? H(20) 0.1716 0.5180 0.4606 0.042 1.000 . Uiso c ? H(21) 0.2879 0.4459 0.5653 0.042 1.000 . Uiso c ? H(22) 0.3739 0.7420 0.5049 0.068 1.000 . Uiso c ? H(23) 0.4437 0.6128 0.5382 0.068 1.000 . Uiso c ? H(24) 0.6214 0.7791 0.6147 0.141 1.000 . Uiso c ? H(25) 0.5404 0.8607 0.6818 0.141 1.000 . Uiso c ? H(26) 0.6553 0.5451 0.7333 0.071 1.000 . Uiso c ? H(27) 0.7941 0.6535 0.7472 0.071 1.000 . Uiso c ? H(28) 0.7854 0.6049 0.8785 0.071 1.000 . Uiso c ? H(29) 0.8222 0.8862 0.8393 0.061 1.000 . Uiso c ? H(30) 0.7103 0.9224 0.8983 0.061 1.000 . Uiso c ? H(31) 0.8238 0.8304 0.9712 0.061 1.000 . Uiso c ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Na(1) 0.0222(9) 0.0181(8) 0.0203(7) 0.0034(7) 0.0103(6) 0.0028(6) N(1) 0.021(2) 0.020(2) 0.021(2) 0.001(2) 0.006(1) -0.002(1) N(2) 0.022(2) 0.020(2) 0.021(2) 0.001(2) 0.007(1) 0.001(1) N(3) 0.021(2) 0.043(2) 0.021(2) 0.000(2) 0.009(1) 0.011(2) N(4) 0.025(2) 0.097(4) 0.023(2) 0.013(2) 0.012(2) 0.023(2) C(1) 0.030(2) 0.016(2) 0.015(2) 0.006(2) 0.008(2) 0.005(2) C(2) 0.030(3) 0.028(2) 0.029(2) 0.001(2) 0.015(2) -0.004(2) C(3) 0.023(2) 0.016(2) 0.011(2) 0.002(2) 0.006(2) 0.004(1) C(4) 0.032(3) 0.019(2) 0.021(2) 0.005(2) 0.010(2) 0.003(2) C(5) 0.029(3) 0.027(3) 0.023(2) -0.004(2) 0.006(2) 0.006(2) C(6) 0.027(3) 0.041(3) 0.024(2) 0.005(2) 0.011(2) 0.014(2) C(7) 0.032(3) 0.032(3) 0.025(2) 0.009(2) 0.016(2) 0.007(2) C(8) 0.029(3) 0.019(2) 0.021(2) 0.003(2) 0.010(2) 0.003(2) C(9) 0.035(3) 0.025(3) 0.032(2) 0.007(2) 0.009(2) 0.002(2) C(10) 0.025(2) 0.033(3) 0.035(2) 0.010(2) 0.013(2) 0.005(2) C(11) 0.023(2) 0.021(2) 0.028(2) 0.007(2) 0.005(2) 0.001(2) C(12) 0.039(3) 0.023(2) 0.023(2) -0.001(2) 0.007(2) 0.008(2) C(13) 0.040(3) 0.042(3) 0.025(2) 0.016(2) 0.015(2) 0.006(2) C(14) 0.031(3) 0.105(5) 0.027(2) -0.005(3) 0.009(2) 0.028(3) C(15) 0.037(4) 0.26(1) 0.046(3) -0.009(5) 0.012(3) 0.079(5) C(16) 0.065(4) 0.059(4) 0.046(3) -0.031(3) 0.035(3) -0.023(3) C(17) 0.054(4) 0.052(3) 0.066(3) 0.022(3) 0.040(3) 0.029(3) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo)]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2457 _refine_ls_number_parameters 199 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0838 _refine_ls_R_factor_gt 0.0838 _refine_ls_wR_factor_all 0.0831 _refine_ls_wR_factor_ref 0.0831 _refine_ls_goodness_of_fit_all 2.040 _refine_ls_goodness_of_fit_ref 2.040 _refine_ls_shift/su_max 0.0050 _refine_ls_shift/su_mean 0.0190 _refine_diff_density_min -1.31 _refine_diff_density_max 1.20 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Na(1) Na(1) 3.331(3) . 2_667 yes Na(1) N(1) 2.430(3) . . yes Na(1) N(1) 2.406(3) . 2_667 yes Na(1) N(2) 2.518(4) . . yes Na(1) N(3) 2.577(3) . . yes Na(1) N(4) 2.578(4) . . yes N(1) C(1) 1.365(4) . . yes N(1) H(1) 1.02 . . no N(2) C(9) 1.467(5) . . yes N(2) C(10) 1.458(5) . . yes N(2) C(11) 1.470(5) . . yes N(3) C(12) 1.462(5) . . yes N(3) C(13) 1.463(5) . . yes N(3) C(14) 1.475(5) . . yes N(4) C(15) 1.484(6) . . yes N(4) C(16) 1.440(7) . . yes N(4) C(17) 1.444(6) . . yes C(1) C(2) 1.368(5) . . yes C(1) C(3) 1.501(5) . . yes C(2) H(2) 0.95 . . no C(2) H(3) 0.95 . . no C(3) C(4) 1.406(5) . . yes C(3) C(8) 1.402(5) . . yes C(4) C(5) 1.376(6) . . yes C(4) H(4) 0.95 . . no C(5) C(6) 1.380(6) . . yes C(5) H(5) 0.95 . . no C(6) C(7) 1.385(6) . . yes C(6) H(6) 0.95 . . no C(7) C(8) 1.379(6) . . yes C(7) H(7) 0.95 . . no C(8) H(8) 0.95 . . no C(9) H(9) 0.95 . . no C(9) H(10) 0.95 . . no C(9) H(11) 0.95 . . no C(10) H(12) 0.95 . . no C(10) H(13) 0.95 . . no C(10) H(14) 0.95 . . no C(11) C(12) 1.520(5) . . yes C(11) H(15) 0.95 . . no C(11) H(16) 0.95 . . no C(12) H(17) 0.95 . . no C(12) H(18) 0.95 . . no C(13) H(19) 0.95 . . no C(13) H(20) 0.95 . . no C(13) H(21) 0.95 . . no C(14) C(15) 1.362(8) . . yes C(14) H(22) 0.95 . . no C(14) H(23) 0.95 . . no C(15) H(24) 0.95 . . no C(15) H(25) 0.94 . . no C(16) H(26) 0.95 . . no C(16) H(27) 0.95 . . no C(16) H(28) 0.95 . . no C(17) H(29) 0.95 . . no C(17) H(30) 0.95 . . no C(17) H(31) 0.95 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Na(1) Na(1) N(1) 46.15(8) 2_667 . . yes Na(1) Na(1) N(1) 46.76(8) 2_667 . 2_667 yes Na(1) Na(1) N(2) 115.1(1) 2_667 . . yes Na(1) Na(1) N(3) 145.8(1) 2_667 . . yes Na(1) Na(1) N(4) 126.0(1) 2_667 . . yes N(1) Na(1) N(1) 92.9(1) . . 2_667 yes N(1) Na(1) N(2) 89.5(1) . . . yes N(1) Na(1) N(3) 160.7(1) . . . yes N(1) Na(1) N(4) 116.7(1) . . . yes N(1) Na(1) N(2) 126.5(1) 2_667 . . yes N(1) Na(1) N(3) 101.1(1) 2_667 . . yes N(1) Na(1) N(4) 111.1(1) 2_667 . . yes N(2) Na(1) N(3) 71.4(1) . . . yes N(2) Na(1) N(4) 115.0(1) . . . yes N(3) Na(1) N(4) 70.6(1) . . . yes Na(1) N(1) Na(1) 87.1(1) . . 2_667 yes Na(1) N(1) C(1) 128.0(2) . . . yes Na(1) N(1) H(1) 91.1 . . . no Na(1) N(1) C(1) 135.4(2) 2_667 . . yes Na(1) N(1) H(1) 96.3 2_667 . . no C(1) N(1) H(1) 107.9 . . . no Na(1) N(2) C(9) 93.2(2) . . . yes Na(1) N(2) C(10) 122.3(2) . . . yes Na(1) N(2) C(11) 110.1(2) . . . yes C(9) N(2) C(10) 109.2(3) . . . yes C(9) N(2) C(11) 112.0(3) . . . yes C(10) N(2) C(11) 109.1(3) . . . yes Na(1) N(3) C(12) 108.9(2) . . . yes Na(1) N(3) C(13) 107.9(2) . . . yes Na(1) N(3) C(14) 109.2(2) . . . yes C(12) N(3) C(13) 109.9(3) . . . yes C(12) N(3) C(14) 112.2(4) . . . yes C(13) N(3) C(14) 108.6(3) . . . yes Na(1) N(4) C(15) 108.2(3) . . . yes Na(1) N(4) C(16) 100.7(3) . . . yes Na(1) N(4) C(17) 118.9(3) . . . yes C(15) N(4) C(16) 113.2(5) . . . yes C(15) N(4) C(17) 107.1(5) . . . yes C(16) N(4) C(17) 109.0(4) . . . yes N(1) C(1) C(2) 126.5(4) . . . yes N(1) C(1) C(3) 114.3(3) . . . yes C(2) C(1) C(3) 119.1(3) . . . yes C(1) C(2) H(2) 119.9 . . . no C(1) C(2) H(3) 120.1 . . . no H(2) C(2) H(3) 120.0 . . . no C(1) C(3) C(4) 122.7(3) . . . yes C(1) C(3) C(8) 121.1(3) . . . yes C(4) C(3) C(8) 116.2(4) . . . yes C(3) C(4) C(5) 121.9(4) . . . yes C(3) C(4) H(4) 119.1 . . . no C(5) C(4) H(4) 119.0 . . . no C(4) C(5) C(6) 120.7(4) . . . yes C(4) C(5) H(5) 119.6 . . . no C(6) C(5) H(5) 119.7 . . . no C(5) C(6) C(7) 118.8(4) . . . yes C(5) C(6) H(6) 120.5 . . . no C(7) C(6) H(6) 120.6 . . . no C(6) C(7) C(8) 120.6(4) . . . yes C(6) C(7) H(7) 119.7 . . . no C(8) C(7) H(7) 119.7 . . . no C(3) C(8) C(7) 121.8(4) . . . yes C(3) C(8) H(8) 118.9 . . . no C(7) C(8) H(8) 119.4 . . . no N(2) C(9) H(9) 109.5 . . . no N(2) C(9) H(10) 109.4 . . . no N(2) C(9) H(11) 109.4 . . . no H(9) C(9) H(10) 109.6 . . . no H(9) C(9) H(11) 109.5 . . . no H(10) C(9) H(11) 109.4 . . . no N(2) C(10) H(12) 109.5 . . . no N(2) C(10) H(13) 109.5 . . . no N(2) C(10) H(14) 109.5 . . . no H(12) C(10) H(13) 109.5 . . . no H(12) C(10) H(14) 109.4 . . . no H(13) C(10) H(14) 109.4 . . . no N(2) C(11) C(12) 113.1(3) . . . yes N(2) C(11) H(15) 108.5 . . . no N(2) C(11) H(16) 108.6 . . . no C(12) C(11) H(15) 108.5 . . . no C(12) C(11) H(16) 108.6 . . . no H(15) C(11) H(16) 109.4 . . . no N(3) C(12) C(11) 113.3(3) . . . yes N(3) C(12) H(17) 108.5 . . . no N(3) C(12) H(18) 108.4 . . . no C(11) C(12) H(17) 108.5 . . . no C(11) C(12) H(18) 108.4 . . . no H(17) C(12) H(18) 109.5 . . . no N(3) C(13) H(19) 109.4 . . . no N(3) C(13) H(20) 109.4 . . . no N(3) C(13) H(21) 109.5 . . . no H(19) C(13) H(20) 109.5 . . . no H(19) C(13) H(21) 109.5 . . . no H(20) C(13) H(21) 109.5 . . . no N(3) C(14) C(15) 118.2(4) . . . yes N(3) C(14) H(22) 107.1 . . . no N(3) C(14) H(23) 107.2 . . . no C(15) C(14) H(22) 107.1 . . . no C(15) C(14) H(23) 107.5 . . . no H(22) C(14) H(23) 109.5 . . . no N(4) C(15) C(14) 119.4(6) . . . yes N(4) C(15) H(24) 106.7 . . . no N(4) C(15) H(25) 107.1 . . . no C(14) C(15) H(24) 106.5 . . . no C(14) C(15) H(25) 107.0 . . . no H(24) C(15) H(25) 109.9 . . . no N(4) C(16) H(26) 109.6 . . . no N(4) C(16) H(27) 109.6 . . . no N(4) C(16) H(28) 109.5 . . . no H(26) C(16) H(27) 109.5 . . . no H(26) C(16) H(28) 109.3 . . . no H(27) C(16) H(28) 109.3 . . . no N(4) C(17) H(29) 109.4 . . . no N(4) C(17) H(30) 109.4 . . . no N(4) C(17) H(31) 109.5 . . . no H(29) C(17) H(30) 109.5 . . . no H(29) C(17) H(31) 109.5 . . . no H(30) C(17) H(31) 109.6 . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Na(1) N(1) 2.406(3) . 2_667 no Na(1) N(1) 2.430(3) . . no Na(1) N(2) 2.518(4) . . no Na(1) N(3) 2.577(3) . . no Na(1) N(4) 2.578(4) . . no Na(1) C(9) 2.986(4) . . no Na(1) C(16) 3.178(6) . . no Na(1) C(11) 3.323(4) . . no Na(1) C(13) 3.332(4) . . no Na(1) C(12) 3.350(4) . . no Na(1) C(15) 3.352(5) . . no Na(1) C(14) 3.365(4) . . no Na(1) C(1) 3.443(4) . . no Na(1) C(17) 3.511(5) . . no Na(1) C(1) 3.511(4) . 2_667 no Na(1) C(10) 3.520(4) . . no N(1) N(2) 3.484(4) . . no N(1) N(1) 3.505(6) . 2_667 no C(1) C(13) 3.538(5) . 2_667 no C(9) C(9) 3.336(9) . 2_677 no #------------------------------------------------------------------------------ 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Na(1) Na(1) N(1) C(1) . 2_667 . . -145.7(4) no Na(1) Na(1) N(1) C(1) . 2_667 2_667 2_667 -149.9(4) no Na(1) Na(1) N(2) C(9) . 2_667 2_667 2_667 -116.6(2) no Na(1) Na(1) N(2) C(10) . 2_667 2_667 2_667 -1.4(3) no Na(1) Na(1) N(2) C(11) . 2_667 2_667 2_667 128.6(2) no Na(1) Na(1) N(3) C(12) . 2_667 2_667 2_667 -120.2(3) no Na(1) Na(1) N(3) C(13) . 2_667 2_667 2_667 -0.9(4) no Na(1) Na(1) N(3) C(14) . 2_667 2_667 2_667 117.0(3) no Na(1) Na(1) N(4) C(15) . 2_667 2_667 2_667 -156.3(4) no Na(1) Na(1) N(4) C(16) . 2_667 2_667 2_667 -37.4(3) no Na(1) Na(1) N(4) C(17) . 2_667 2_667 2_667 81.4(4) no Na(1) N(1) Na(1) N(1) . . 2_667 2_667 0.0000 no Na(1) N(1) Na(1) N(2) . . 2_667 2_667 91.5(1) no Na(1) N(1) Na(1) N(3) . . 2_667 2_667 166.5(1) no Na(1) N(1) Na(1) N(4) . . 2_667 2_667 -120.1(1) no Na(1) N(1) C(1) C(2) . . . . 113.6(4) no Na(1) N(1) C(1) C(3) . . . . -66.7(4) no Na(1) N(1) Na(1) N(1) . 2_667 2_667 . 0.0000 no Na(1) N(1) Na(1) N(2) . 2_667 2_667 2_667 -126.6(1) no Na(1) N(1) Na(1) N(3) . 2_667 2_667 2_667 -136.4(4) no Na(1) N(1) Na(1) N(4) . 2_667 2_667 2_667 115.4(2) no Na(1) N(1) C(1) C(2) . 2_667 2_667 2_667 111.9(4) no Na(1) N(1) C(1) C(3) . 2_667 2_667 2_667 -67.8(4) no Na(1) N(2) C(11) C(12) . . . . -42.0(4) no Na(1) N(3) C(12) C(11) . . . . -39.4(4) no Na(1) N(3) C(14) C(15) . . . . -32.3(7) no Na(1) N(4) C(15) C(14) . . . . -33.9(8) no N(1) Na(1) Na(1) N(1) . . 2_667 2_667 -180.0000 no N(1) Na(1) Na(1) N(2) . . 2_667 2_667 -117.5(1) no N(1) Na(1) Na(1) N(3) . . 2_667 2_667 -24.0(2) no N(1) Na(1) Na(1) N(4) . . 2_667 2_667 85.9(2) no N(1) Na(1) N(1) Na(1) . . 2_667 2_667 0.0000 no N(1) Na(1) N(1) C(1) . . 2_667 2_667 145.7(4) no N(1) Na(1) N(2) C(9) . . . . 76.9(2) no N(1) Na(1) N(2) C(10) . . . . -38.3(3) no N(1) Na(1) N(2) C(11) . . . . -168.3(2) no N(1) Na(1) N(3) C(12) . . . . 2.3(5) no N(1) Na(1) N(3) C(13) . . . . -117.0(4) no N(1) Na(1) N(3) C(14) . . . . 125.1(4) no N(1) Na(1) N(4) C(15) . . . . -150.1(5) no N(1) Na(1) N(4) C(16) . . . . 91.1(3) no N(1) Na(1) N(4) C(17) . . . . -27.8(4) no N(1) Na(1) Na(1) N(1) . 2_667 . 2_667 180.0000 no N(1) Na(1) Na(1) N(2) . 2_667 . . -62.5(1) no N(1) Na(1) Na(1) N(3) . 2_667 . . -156.0(2) no N(1) Na(1) Na(1) N(4) . 2_667 . . 94.1(2) no N(1) Na(1) N(1) Na(1) . 2_667 2_667 . 0.0000 no N(1) Na(1) N(1) C(1) . 2_667 2_667 2_667 -149.9(4) no N(1) Na(1) N(2) C(9) . 2_667 2_667 2_667 -170.1(2) no N(1) Na(1) N(2) C(10) . 2_667 2_667 2_667 -55.0(3) no N(1) Na(1) N(2) C(11) . 2_667 2_667 2_667 75.1(3) no N(1) Na(1) N(3) C(12) . 2_667 2_667 2_667 -137.7(2) no N(1) Na(1) N(3) C(13) . 2_667 2_667 2_667 -18.4(3) no N(1) Na(1) N(3) C(14) . 2_667 2_667 2_667 99.4(3) no N(1) Na(1) N(4) C(15) . 2_667 2_667 2_667 -105.1(5) no N(1) Na(1) N(4) C(16) . 2_667 2_667 2_667 13.7(3) no N(1) Na(1) N(4) C(17) . 2_667 2_667 2_667 132.6(3) no N(1) C(1) C(3) C(4) . . . . 161.5(3) no N(1) C(1) C(3) C(8) . . . . -17.3(5) no N(2) Na(1) Na(1) N(2) . . 2_667 2_667 180.0000 no N(2) Na(1) Na(1) N(3) . . 2_667 2_667 -86.4(2) no N(2) Na(1) Na(1) N(4) . . 2_667 2_667 23.4(2) no N(2) Na(1) N(1) C(1) . . . . -83.5(3) no N(2) Na(1) N(1) C(1) . . 2_667 2_667 54.2(4) no N(2) Na(1) N(3) C(12) . . . . 12.7(2) no N(2) Na(1) N(3) C(13) . . . . -106.6(3) no N(2) Na(1) N(3) C(14) . . . . 135.5(3) no N(2) Na(1) N(4) C(15) . . . . -47.1(5) no N(2) Na(1) N(4) C(16) . . . . -166.0(3) no N(2) Na(1) N(4) C(17) . . . . 75.2(3) no N(2) C(11) C(12) N(3) . . . . 57.6(4) no N(3) Na(1) Na(1) N(3) . . 2_667 2_667 180.0000 no N(3) Na(1) Na(1) N(4) . . 2_667 2_667 -70.2(2) no N(3) Na(1) N(1) C(1) . . . . -73.7(5) no N(3) Na(1) N(1) C(1) . . 2_667 2_667 -20.8(4) no N(3) Na(1) N(2) C(9) . . . . -99.7(2) no N(3) Na(1) N(2) C(10) . . . . 145.1(3) no N(3) Na(1) N(2) C(11) . . . . 15.1(2) no N(3) Na(1) N(4) C(15) . . . . 10.4(5) no N(3) Na(1) N(4) C(16) . . . . -108.4(3) no N(3) Na(1) N(4) C(17) . . . . 132.7(4) no N(3) C(14) C(15) N(4) . . . . 48(1) no N(4) Na(1) Na(1) N(4) . . 2_667 2_667 -180.0000 no N(4) Na(1) N(1) C(1) . . . . 34.5(4) no N(4) Na(1) N(1) C(1) . . 2_667 2_667 -94.1(4) no N(4) Na(1) N(2) C(9) . . . . -42.6(2) no N(4) Na(1) N(2) C(10) . . . . -157.8(3) no N(4) Na(1) N(2) C(11) . . . . 72.2(3) no N(4) Na(1) N(3) C(12) . . . . -113.6(3) no N(4) Na(1) N(3) C(13) . . . . 127.1(3) no N(4) Na(1) N(3) C(14) . . . . 9.3(3) no C(1) C(3) C(4) C(5) . . . . -178.1(3) no C(1) C(3) C(8) C(7) . . . . 178.9(3) no C(2) C(1) C(3) C(4) . . . . -18.7(5) no C(2) C(1) C(3) C(8) . . . . 162.4(3) no C(3) C(4) C(5) C(6) . . . . -0.8(6) no C(3) C(8) C(7) C(6) . . . . -0.8(6) no C(4) C(3) C(8) C(7) . . . . 0.0(5) no C(4) C(5) C(6) C(7) . . . . -0.1(6) no C(5) C(4) C(3) C(8) . . . . 0.8(5) no C(5) C(6) C(7) C(8) . . . . 0.9(6) no C(9) N(2) C(11) C(12) . . . . 60.3(4) no C(10) N(2) C(11) C(12) . . . . -178.7(3) no C(11) C(12) N(3) C(13) . . . . 78.6(4) no C(11) C(12) N(3) C(14) . . . . -160.5(3) no C(12) N(3) C(14) C(15) . . . . 88.6(6) no C(13) N(3) C(14) C(15) . . . . -149.7(6) no C(14) C(15) N(4) C(16) . . . . 76.8(7) no C(14) C(15) N(4) C(17) . . . . -163.1(6) no #------------------------------------------------------------------------------