#----------------------------------------------- #---------------COMPOUND 3---------------------- #----------------------------------------------- data_srlb1009 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H52 N6 Na2' _chemical_formula_sum 'C28 H52 N6 Na2' _chemical_formula_weight 518.74 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' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.8060(9) _cell_length_b 17.5089(12) _cell_length_c 11.1635(11) _cell_angle_alpha 90.00 _cell_angle_beta 111.693(12) _cell_angle_gamma 90.00 _cell_volume 1599.3(3) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 3087 _cell_measurement_theta_min 2.7422 _cell_measurement_theta_max 29.7303 _exptl_crystal_description brick _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.077 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 568 _exptl_absorpt_coefficient_mu 0.088 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.81392 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Xcalibur, Sapphire3, Gemini' _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 8277 _diffrn_reflns_av_R_equivalents 0.0454 _diffrn_reflns_av_sigmaI/netI 0.0691 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.75 _diffrn_reflns_theta_max 28.00 _reflns_number_total 3797 _reflns_number_gt 2355 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _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^)+(0.0598P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3797 _refine_ls_number_parameters 169 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0850 _refine_ls_R_factor_gt 0.0471 _refine_ls_wR_factor_ref 0.1133 _refine_ls_wR_factor_gt 0.1052 _refine_ls_goodness_of_fit_ref 0.905 _refine_ls_restrained_S_all 0.905 _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 Na1 Na 0.42918(7) 0.06525(3) 0.39405(5) 0.02685(17) Uani 1 1 d . . . C1 C 0.38817(19) 0.05055(8) 0.60683(14) 0.0260(3) Uani 1 1 d . . . C2 C 0.21887(19) 0.05594(9) 0.57302(15) 0.0309(4) Uani 1 1 d . . . H2A H 0.1525 0.0510 0.4843 0.037 Uiso 1 1 calc R . . C3 C 0.1397(2) 0.06784(9) 0.65835(16) 0.0353(4) Uani 1 1 d . . . H3A H 0.0238 0.0701 0.6282 0.042 Uiso 1 1 calc R . . C4 C 0.2322(2) 0.07628(9) 0.78740(16) 0.0339(4) Uani 1 1 d . . . H4A H 0.1808 0.0854 0.8473 0.041 Uiso 1 1 calc R . . C5 C 0.40155(19) 0.07132(8) 0.82952(14) 0.0290(4) Uani 1 1 d . . . H5A H 0.4663 0.0771 0.9185 0.035 Uiso 1 1 calc R . . C6 C 0.47614(18) 0.05787(8) 0.74101(13) 0.0232(3) Uani 1 1 d . . . N1 N 0.65046(16) 0.04387(7) 0.78638(12) 0.0300(3) Uani 1 1 d . . . C7 C 0.7384(2) 0.08716(10) 0.72151(17) 0.0389(4) Uani 1 1 d . . . H7A H 0.6775 0.0858 0.6282 0.058 Uiso 1 1 calc R . . H7B H 0.8468 0.0646 0.7411 0.058 Uiso 1 1 calc R . . H7C H 0.7503 0.1402 0.7515 0.058 Uiso 1 1 calc R . . C8 C 0.7384(2) 0.04714(12) 0.92536(16) 0.0478(5) Uani 1 1 d . . . H8A H 0.6888 0.0113 0.9678 0.072 Uiso 1 1 calc R . . H8B H 0.7325 0.0991 0.9561 0.072 Uiso 1 1 calc R . . H8C H 0.8530 0.0332 0.9457 0.072 Uiso 1 1 calc R . . N2 N 0.22485(17) 0.16710(8) 0.27387(12) 0.0347(3) Uani 1 1 d . . . N3 N 0.58756(16) 0.16568(7) 0.32500(12) 0.0318(3) Uani 1 1 d . . . C10 C 0.3045(2) 0.21062(11) 0.20157(16) 0.0424(5) Uani 1 1 d . . . H10A H 0.2415 0.2580 0.1691 0.051 Uiso 1 1 calc R . . H10B H 0.3011 0.1802 0.1259 0.051 Uiso 1 1 calc R . . C11 C 0.4793(2) 0.23165(9) 0.27842(17) 0.0394(4) Uani 1 1 d . . . H11A H 0.5211 0.2636 0.2241 0.047 Uiso 1 1 calc R . . H11B H 0.4828 0.2628 0.3534 0.047 Uiso 1 1 calc R . . C12 C 0.0722(2) 0.13423(14) 0.1866(2) 0.0616(6) Uani 1 1 d . . . H12A H 0.0943 0.1013 0.1239 0.092 Uiso 1 1 calc R . . H12B H -0.0024 0.1753 0.1410 0.092 Uiso 1 1 calc R . . H12C H 0.0221 0.1040 0.2360 0.092 Uiso 1 1 calc R . . C13 C 0.1905(3) 0.21615(11) 0.36630(19) 0.0517(5) Uani 1 1 d . . . H13A H 0.1382 0.1860 0.4144 0.078 Uiso 1 1 calc R . . H13B H 0.1172 0.2575 0.3203 0.078 Uiso 1 1 calc R . . H13C H 0.2929 0.2378 0.4264 0.078 Uiso 1 1 calc R . . C14 C 0.6232(2) 0.12993(10) 0.22006(18) 0.0461(5) Uani 1 1 d . . . H14A H 0.5214 0.1112 0.1546 0.069 Uiso 1 1 calc R . . H14B H 0.6984 0.0871 0.2540 0.069 Uiso 1 1 calc R . . H14C H 0.6736 0.1675 0.1812 0.069 Uiso 1 1 calc R . . C15 C 0.7415(2) 0.18983(12) 0.42475(19) 0.0538(5) Uani 1 1 d . . . H15A H 0.7193 0.2132 0.4964 0.081 Uiso 1 1 calc R . . H15B H 0.7956 0.2271 0.3885 0.081 Uiso 1 1 calc R . . H15C H 0.8127 0.1453 0.4562 0.081 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 Na1 0.0334(4) 0.0260(3) 0.0220(3) 0.0029(2) 0.0113(3) 0.0025(3) C1 0.0304(9) 0.0249(7) 0.0234(8) 0.0015(6) 0.0109(7) -0.0005(6) C2 0.0307(9) 0.0339(9) 0.0254(8) 0.0053(7) 0.0073(7) 0.0002(7) C3 0.0284(9) 0.0391(9) 0.0409(10) 0.0096(8) 0.0156(8) 0.0044(7) C4 0.0408(10) 0.0324(8) 0.0385(10) 0.0047(7) 0.0262(9) 0.0050(7) C5 0.0379(10) 0.0274(8) 0.0224(8) -0.0010(6) 0.0118(7) -0.0026(7) C6 0.0254(8) 0.0195(7) 0.0254(8) 0.0001(6) 0.0101(7) -0.0017(6) N1 0.0262(7) 0.0364(7) 0.0260(7) -0.0012(6) 0.0081(6) -0.0010(6) C7 0.0290(9) 0.0473(10) 0.0447(10) -0.0046(8) 0.0188(8) -0.0038(8) C8 0.0346(11) 0.0696(13) 0.0310(10) 0.0004(9) 0.0028(8) -0.0021(9) N2 0.0352(8) 0.0355(8) 0.0303(7) 0.0041(6) 0.0085(7) 0.0044(6) N3 0.0359(8) 0.0268(7) 0.0342(8) 0.0042(6) 0.0147(7) 0.0017(6) C10 0.0504(12) 0.0449(10) 0.0322(10) 0.0154(8) 0.0157(9) 0.0166(9) C11 0.0551(12) 0.0265(8) 0.0455(10) 0.0072(8) 0.0290(10) 0.0036(8) C12 0.0391(12) 0.0715(14) 0.0591(14) 0.0026(11) 0.0006(10) 0.0031(10) C13 0.0709(15) 0.0411(10) 0.0560(12) 0.0054(9) 0.0385(12) 0.0092(10) C14 0.0598(13) 0.0370(9) 0.0578(12) 0.0031(9) 0.0406(11) 0.0020(9) C15 0.0489(13) 0.0531(12) 0.0542(13) 0.0093(10) 0.0130(11) -0.0092(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 Na1 N3 2.5350(14) . ? Na1 N2 2.5363(14) . ? Na1 C1 2.5442(15) . ? Na1 C1 2.5903(16) 3_656 ? Na1 N1 2.6749(14) 3_656 ? Na1 C6 2.9231(15) 3_656 ? Na1 C7 3.0913(18) 3_656 ? Na1 Na1 3.1924(11) 3_656 ? C1 C2 1.399(2) . ? C1 C6 1.415(2) . ? C1 Na1 2.5903(16) 3_656 ? C2 C3 1.389(2) . ? C2 H2A 0.9500 . ? C3 C4 1.376(2) . ? C3 H3A 0.9500 . ? C4 C5 1.391(2) . ? C4 H4A 0.9500 . ? C5 C6 1.3940(19) . ? C5 H5A 0.9500 . ? C6 N1 1.4485(19) . ? C6 Na1 2.9231(15) 3_656 ? N1 C7 1.454(2) . ? N1 C8 1.457(2) . ? N1 Na1 2.6749(14) 3_656 ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? N2 C12 1.456(2) . ? N2 C13 1.458(2) . ? N2 C10 1.464(2) . ? N3 C14 1.4610(19) . ? N3 C15 1.463(2) . ? N3 C11 1.465(2) . ? C10 C11 1.505(2) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? 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 N3 Na1 N2 73.37(5) . . ? N3 Na1 C1 129.64(5) . . ? N2 Na1 C1 104.31(5) . . ? N3 Na1 C1 97.45(5) . 3_656 ? N2 Na1 C1 150.27(5) . 3_656 ? C1 Na1 C1 103.12(4) . 3_656 ? N3 Na1 N1 106.68(4) . 3_656 ? N2 Na1 N1 99.59(5) . 3_656 ? C1 Na1 N1 122.86(5) . 3_656 ? C1 Na1 N1 55.14(4) 3_656 3_656 ? N3 Na1 C6 93.49(4) . 3_656 ? N2 Na1 C6 121.84(5) . 3_656 ? C1 Na1 C6 124.95(5) . 3_656 ? C1 Na1 C6 28.94(4) 3_656 3_656 ? N1 Na1 C6 29.57(4) 3_656 3_656 ? N3 Na1 C7 134.70(5) . 3_656 ? N2 Na1 C7 104.49(5) . 3_656 ? C1 Na1 C7 95.26(5) . 3_656 ? C1 Na1 C7 61.58(5) 3_656 3_656 ? N1 Na1 C7 28.04(4) 3_656 3_656 ? C6 Na1 C7 48.04(4) 3_656 3_656 ? N3 Na1 Na1 127.85(4) . 3_656 ? N2 Na1 Na1 154.38(4) . 3_656 ? C1 Na1 Na1 52.21(4) . 3_656 ? C1 Na1 Na1 50.91(4) 3_656 3_656 ? N1 Na1 Na1 88.20(4) 3_656 3_656 ? C6 Na1 Na1 75.32(3) 3_656 3_656 ? C7 Na1 Na1 71.75(4) 3_656 3_656 ? C2 C1 C6 113.03(13) . . ? C2 C1 Na1 104.24(10) . . ? C6 C1 Na1 140.18(11) . . ? C2 C1 Na1 130.76(11) . 3_656 ? C6 C1 Na1 88.69(9) . 3_656 ? Na1 C1 Na1 76.88(4) . 3_656 ? C3 C2 C1 125.45(14) . . ? C3 C2 H2A 117.3 . . ? C1 C2 H2A 117.3 . . ? C4 C3 C2 118.78(15) . . ? C4 C3 H3A 120.6 . . ? C2 C3 H3A 120.6 . . ? C3 C4 C5 119.55(14) . . ? C3 C4 H4A 120.2 . . ? C5 C4 H4A 120.2 . . ? C4 C5 C6 119.88(14) . . ? C4 C5 H5A 120.1 . . ? C6 C5 H5A 120.1 . . ? C5 C6 C1 123.27(14) . . ? C5 C6 N1 119.79(13) . . ? C1 C6 N1 116.72(12) . . ? C5 C6 Na1 142.12(10) . 3_656 ? C1 C6 Na1 62.37(8) . 3_656 ? N1 C6 Na1 65.68(7) . 3_656 ? C6 N1 C7 115.37(12) . . ? C6 N1 C8 116.31(13) . . ? C7 N1 C8 109.80(14) . . ? C6 N1 Na1 84.75(8) . 3_656 ? C7 N1 Na1 92.11(9) . 3_656 ? C8 N1 Na1 135.92(11) . 3_656 ? N1 C7 H7A 109.5 . . ? N1 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? N1 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? N1 C8 H8A 109.5 . . ? N1 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? N1 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C12 N2 C13 108.96(15) . . ? C12 N2 C10 110.42(14) . . ? C13 N2 C10 110.54(14) . . ? C12 N2 Na1 112.02(11) . . ? C13 N2 Na1 109.40(10) . . ? C10 N2 Na1 105.47(9) . . ? C14 N3 C15 108.72(14) . . ? C14 N3 C11 110.95(13) . . ? C15 N3 C11 109.91(14) . . ? C14 N3 Na1 104.59(10) . . ? C15 N3 Na1 115.35(10) . . ? C11 N3 Na1 107.21(10) . . ? N2 C10 C11 114.25(13) . . ? N2 C10 H10A 108.7 . . ? C11 C10 H10A 108.7 . . ? N2 C10 H10B 108.7 . . ? C11 C10 H10B 108.7 . . ? H10A C10 H10B 107.6 . . ? N3 C11 C10 113.80(14) . . ? N3 C11 H11A 108.8 . . ? C10 C11 H11A 108.8 . . ? N3 C11 H11B 108.8 . . ? C10 C11 H11B 108.8 . . ? H11A C11 H11B 107.7 . . ? N2 C12 H12A 109.5 . . ? N2 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? N2 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N2 C13 H13A 109.5 . . ? N2 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N2 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N3 C14 H14A 109.5 . . ? N3 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? N3 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N3 C15 H15A 109.5 . . ? N3 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? N3 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? 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 N3 Na1 C1 C2 119.30(10) . . . . ? N2 Na1 C1 C2 39.21(11) . . . . ? C1 Na1 C1 C2 -129.23(11) 3_656 . . . ? N1 Na1 C1 C2 -72.48(11) 3_656 . . . ? C6 Na1 C1 C2 -108.20(10) 3_656 . . . ? C7 Na1 C1 C2 -67.22(10) 3_656 . . . ? Na1 Na1 C1 C2 -129.23(11) 3_656 . . . ? N3 Na1 C1 C6 -39.89(18) . . . . ? N2 Na1 C1 C6 -119.98(16) . . . . ? C1 Na1 C1 C6 71.57(15) 3_656 . . . ? N1 Na1 C1 C6 128.33(15) 3_656 . . . ? C6 Na1 C1 C6 92.60(16) 3_656 . . . ? C7 Na1 C1 C6 133.58(16) 3_656 . . . ? Na1 Na1 C1 C6 71.57(15) 3_656 . . . ? N3 Na1 C1 Na1 -111.46(6) . . . 3_656 ? N2 Na1 C1 Na1 168.44(5) . . . 3_656 ? C1 Na1 C1 Na1 0.0 3_656 . . 3_656 ? N1 Na1 C1 Na1 56.76(6) 3_656 . . 3_656 ? C6 Na1 C1 Na1 21.03(6) 3_656 . . 3_656 ? C7 Na1 C1 Na1 62.01(5) 3_656 . . 3_656 ? C6 C1 C2 C3 0.5(2) . . . . ? Na1 C1 C2 C3 -165.15(14) . . . . ? Na1 C1 C2 C3 110.03(17) 3_656 . . . ? C1 C2 C3 C4 0.9(3) . . . . ? C2 C3 C4 C5 -1.2(2) . . . . ? C3 C4 C5 C6 0.0(2) . . . . ? C4 C5 C6 C1 1.6(2) . . . . ? C4 C5 C6 N1 -172.82(13) . . . . ? C4 C5 C6 Na1 -84.9(2) . . . 3_656 ? C2 C1 C6 C5 -1.8(2) . . . . ? Na1 C1 C6 C5 156.23(13) . . . . ? Na1 C1 C6 C5 -136.22(13) 3_656 . . . ? C2 C1 C6 N1 172.80(12) . . . . ? Na1 C1 C6 N1 -29.2(2) . . . . ? Na1 C1 C6 N1 38.37(12) 3_656 . . . ? C2 C1 C6 Na1 134.42(13) . . . 3_656 ? Na1 C1 C6 Na1 -67.55(13) . . . 3_656 ? C5 C6 N1 C7 -132.48(14) . . . . ? C1 C6 N1 C7 52.73(18) . . . . ? Na1 C6 N1 C7 89.85(11) 3_656 . . . ? C5 C6 N1 C8 -1.7(2) . . . . ? C1 C6 N1 C8 -176.52(14) . . . . ? Na1 C6 N1 C8 -139.40(14) 3_656 . . . ? C5 C6 N1 Na1 137.67(12) . . . 3_656 ? C1 C6 N1 Na1 -37.12(11) . . . 3_656 ? N3 Na1 N2 C12 137.37(13) . . . . ? C1 Na1 N2 C12 -94.97(12) . . . . ? C1 Na1 N2 C12 61.86(16) 3_656 . . . ? N1 Na1 N2 C12 32.70(12) 3_656 . . . ? C6 Na1 N2 C12 53.73(13) 3_656 . . . ? C7 Na1 N2 C12 4.45(13) 3_656 . . . ? Na1 Na1 N2 C12 -73.49(16) 3_656 . . . ? N3 Na1 N2 C13 -101.69(11) . . . . ? C1 Na1 N2 C13 25.97(12) . . . . ? C1 Na1 N2 C13 -177.20(11) 3_656 . . . ? N1 Na1 N2 C13 153.63(11) 3_656 . . . ? C6 Na1 N2 C13 174.66(10) 3_656 . . . ? C7 Na1 N2 C13 125.38(11) 3_656 . . . ? Na1 Na1 N2 C13 47.44(17) 3_656 . . . ? N3 Na1 N2 C10 17.22(10) . . . . ? C1 Na1 N2 C10 144.88(10) . . . . ? C1 Na1 N2 C10 -58.29(16) 3_656 . . . ? N1 Na1 N2 C10 -87.46(11) 3_656 . . . ? C6 Na1 N2 C10 -66.43(11) 3_656 . . . ? C7 Na1 N2 C10 -115.70(10) 3_656 . . . ? Na1 Na1 N2 C10 166.36(11) 3_656 . . . ? N2 Na1 N3 C14 -106.91(11) . . . . ? C1 Na1 N3 C14 158.05(10) . . . . ? C1 Na1 N3 C14 44.13(11) 3_656 . . . ? N1 Na1 N3 C14 -11.63(11) 3_656 . . . ? C6 Na1 N3 C14 15.32(11) 3_656 . . . ? C7 Na1 N3 C14 -12.79(13) 3_656 . . . ? Na1 Na1 N3 C14 89.40(11) 3_656 . . . ? N2 Na1 N3 C15 133.72(12) . . . . ? C1 Na1 N3 C15 38.69(14) . . . . ? C1 Na1 N3 C15 -75.23(12) 3_656 . . . ? N1 Na1 N3 C15 -130.99(12) 3_656 . . . ? C6 Na1 N3 C15 -104.05(12) 3_656 . . . ? C7 Na1 N3 C15 -132.15(12) 3_656 . . . ? Na1 Na1 N3 C15 -29.96(13) 3_656 . . . ? N2 Na1 N3 C11 10.95(10) . . . . ? C1 Na1 N3 C11 -84.08(12) . . . . ? C1 Na1 N3 C11 162.00(10) 3_656 . . . ? N1 Na1 N3 C11 106.24(10) 3_656 . . . ? C6 Na1 N3 C11 133.18(10) 3_656 . . . ? C7 Na1 N3 C11 105.08(11) 3_656 . . . ? Na1 Na1 N3 C11 -152.73(9) 3_656 . . . ? C12 N2 C10 C11 -166.78(15) . . . . ? C13 N2 C10 C11 72.57(18) . . . . ? Na1 N2 C10 C11 -45.57(16) . . . . ? C14 N3 C11 C10 74.47(18) . . . . ? C15 N3 C11 C10 -165.26(13) . . . . ? Na1 N3 C11 C10 -39.18(15) . . . . ? N2 C10 C11 N3 62.11(19) . . . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.233 _refine_diff_density_min -0.161 _refine_diff_density_rms 0.044 #===END #----------------------------------------------- #---------------COMPOUND 4/5-------------------- #----------------------------------------------- data_srlb1007 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C26 H45 N4 Na Zn), C12 H32 N4 Na, C18 H42 N Zn2' _chemical_formula_sum 'C82 H164 N13 Na3 Zn4' _chemical_formula_weight 1662.71 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' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 '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 9.3229(2) _cell_length_b 20.0052(4) _cell_length_c 26.2813(6) _cell_angle_alpha 86.732(2) _cell_angle_beta 82.721(2) _cell_angle_gamma 87.247(2) _cell_volume 4850.10(18) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 15425 _cell_measurement_theta_min 2.9363 _cell_measurement_theta_max 28.8307 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.139 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1800 _exptl_absorpt_coefficient_mu 1.035 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.78380 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Xcalibur, Eos' _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 57508 _diffrn_reflns_av_R_equivalents 0.0630 _diffrn_reflns_av_sigmaI/netI 0.1344 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 26.00 _reflns_number_total 19054 _reflns_number_gt 10344 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _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^)+(0.0253P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19054 _refine_ls_number_parameters 956 _refine_ls_number_restraints 56 _refine_ls_R_factor_all 0.0996 _refine_ls_R_factor_gt 0.0413 _refine_ls_wR_factor_ref 0.0680 _refine_ls_wR_factor_gt 0.0618 _refine_ls_goodness_of_fit_ref 0.809 _refine_ls_restrained_S_all 0.839 _refine_ls_shift/su_max 0.002 _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 Zn1 Zn -0.24107(4) 0.733557(15) 0.602320(12) 0.02083(9) Uani 1 1 d . B . C40 C -0.1674(3) 0.82702(13) 0.58358(11) 0.0250(8) Uani 1 1 d . . . C41 C -0.0240(4) 0.82379(15) 0.54877(13) 0.0515(11) Uani 1 1 d . . . H41A H 0.0077 0.8693 0.5393 0.077 Uiso 1 1 calc R . . H41B H -0.0363 0.8011 0.5176 0.077 Uiso 1 1 calc R . . H41C H 0.0489 0.7989 0.5669 0.077 Uiso 1 1 calc R . . C42 C -0.2751(4) 0.86815(15) 0.55381(13) 0.0503(10) Uani 1 1 d . . . H42A H -0.2385 0.9129 0.5446 0.075 Uiso 1 1 calc R . . H42B H -0.3687 0.8722 0.5753 0.075 Uiso 1 1 calc R . . H42C H -0.2870 0.8457 0.5225 0.075 Uiso 1 1 calc R . . C43 C -0.1463(4) 0.86353(15) 0.63083(12) 0.0561(11) Uani 1 1 d . . . H43A H -0.1106 0.9082 0.6204 0.084 Uiso 1 1 calc R . . H43B H -0.0757 0.8381 0.6498 0.084 Uiso 1 1 calc R . . H43C H -0.2388 0.8679 0.6529 0.084 Uiso 1 1 calc R . . N1 N -0.1130(3) 0.57555(11) 0.59504(9) 0.0248(6) Uani 1 1 d . B . C10 C -0.0492(3) 0.61187(14) 0.54807(10) 0.0324(8) Uani 1 1 d . . . H10A H 0.0545 0.6000 0.5418 0.049 Uiso 1 1 calc R . . H10B H -0.0631 0.6602 0.5522 0.049 Uiso 1 1 calc R . . H10C H -0.0966 0.5996 0.5189 0.049 Uiso 1 1 calc R . . C11 C -0.0746(3) 0.50380(13) 0.59075(12) 0.0382(9) Uani 1 1 d . . . H11A H 0.0307 0.4967 0.5882 0.057 Uiso 1 1 calc R . . H11B H -0.1090 0.4881 0.5600 0.057 Uiso 1 1 calc R . . H11C H -0.1200 0.4787 0.6212 0.057 Uiso 1 1 calc R . . C12 C -0.0864(3) 0.60390(13) 0.64213(11) 0.0222(7) Uani 1 1 d . B . C13 C -0.1437(3) 0.66974(13) 0.65119(10) 0.0198(7) Uani 1 1 d . B . C14 C -0.1250(3) 0.69249(14) 0.69920(10) 0.0257(8) Uani 1 1 d . . . H14A H -0.1604 0.7365 0.7071 0.031 Uiso 1 1 calc R . . C15 C -0.0579(3) 0.65448(15) 0.73593(11) 0.0300(8) Uani 1 1 d . . . H15A H -0.0506 0.6721 0.7683 0.036 Uiso 1 1 calc R . . C16 C -0.0019(3) 0.59105(15) 0.72524(11) 0.0323(8) Uani 1 1 d . . . H16A H 0.0455 0.5648 0.7499 0.039 Uiso 1 1 calc R . . C17 C -0.0158(3) 0.56631(14) 0.67836(11) 0.0269(8) Uani 1 1 d . . . H17A H 0.0236 0.5228 0.6706 0.032 Uiso 1 1 calc R . . N2 N -0.5932(3) 0.71216(11) 0.64742(9) 0.0265(6) Uani 1 1 d . B . C20 C -0.5326(3) 0.76760(14) 0.66990(11) 0.0345(8) Uani 1 1 d . . . H20A H -0.5940 0.8082 0.6657 0.052 Uiso 1 1 calc R . . H20B H -0.4349 0.7751 0.6526 0.052 Uiso 1 1 calc R . . H20C H -0.5283 0.7569 0.7065 0.052 Uiso 1 1 calc R . . C21 C -0.7452(4) 0.70678(17) 0.66943(12) 0.0506(11) Uani 1 1 d . . . H21A H -0.8014 0.7465 0.6585 0.076 Uiso 1 1 calc R . . H21B H -0.7518 0.7037 0.7070 0.076 Uiso 1 1 calc R . . H21C H -0.7840 0.6666 0.6575 0.076 Uiso 1 1 calc R . . C22 C -0.5641(3) 0.71067(12) 0.59252(11) 0.0225(7) Uani 1 1 d . B . C23 C -0.4194(3) 0.71062(12) 0.57007(11) 0.0234(7) Uani 1 1 d . B . C24 C -0.3992(4) 0.70339(13) 0.51682(11) 0.0282(8) Uani 1 1 d . . . H24A H -0.3030 0.7035 0.4999 0.034 Uiso 1 1 calc R . . C25 C -0.5087(4) 0.69620(14) 0.48756(12) 0.0403(9) Uani 1 1 d . . . H25A H -0.4878 0.6905 0.4517 0.048 Uiso 1 1 calc R . . C26 C -0.6484(4) 0.69735(14) 0.51092(13) 0.0416(9) Uani 1 1 d . . . H26A H -0.7257 0.6930 0.4912 0.050 Uiso 1 1 calc R . . C27 C -0.6773(4) 0.70486(14) 0.56345(13) 0.0340(8) Uani 1 1 d . . . H27A H -0.7744 0.7060 0.5796 0.041 Uiso 1 1 calc R . . Na1 Na -0.38713(12) 0.60285(5) 0.63249(4) 0.0277(3) Uani 1 1 d . . . N3 N -0.4705(3) 0.54126(12) 0.71433(9) 0.0356(7) Uani 1 1 d D B . N4 N -0.5133(3) 0.50544(12) 0.60879(9) 0.0355(7) Uani 1 1 d D B . Zn2 Zn 0.29832(4) 0.772901(15) -0.116592(12) 0.01962(9) Uani 1 1 d . D . C80 C 0.2237(3) 0.67877(12) -0.10327(10) 0.0185(7) Uani 1 1 d . . . C81 C 0.1201(3) 0.67837(13) -0.05323(11) 0.0307(8) Uani 1 1 d . . . H81A H 0.0862 0.6330 -0.0448 0.046 Uiso 1 1 calc R . . H81B H 0.0371 0.7092 -0.0574 0.046 Uiso 1 1 calc R . . H81C H 0.1706 0.6926 -0.0254 0.046 Uiso 1 1 calc R . . C82 C 0.1420(3) 0.65740(14) -0.14588(11) 0.0352(9) Uani 1 1 d . . . H82A H 0.1079 0.6120 -0.1374 0.053 Uiso 1 1 calc R . . H82B H 0.2065 0.6579 -0.1784 0.053 Uiso 1 1 calc R . . H82C H 0.0589 0.6885 -0.1493 0.053 Uiso 1 1 calc R . . C83 C 0.3456(3) 0.62693(13) -0.09567(11) 0.0311(8) Uani 1 1 d . . . H83A H 0.3045 0.5833 -0.0853 0.047 Uiso 1 1 calc R . . H83B H 0.4004 0.6408 -0.0689 0.047 Uiso 1 1 calc R . . H83C H 0.4103 0.6234 -0.1279 0.047 Uiso 1 1 calc R . . N5 N 0.6451(3) 0.80010(10) -0.15947(8) 0.0213(6) Uani 1 1 d . D . C50 C 0.5923(3) 0.74444(14) -0.18468(11) 0.0312(8) Uani 1 1 d . . . H50A H 0.6514 0.7037 -0.1783 0.047 Uiso 1 1 calc R . . H50B H 0.5989 0.7551 -0.2217 0.047 Uiso 1 1 calc R . . H50C H 0.4912 0.7372 -0.1709 0.047 Uiso 1 1 calc R . . C51 C 0.7957(3) 0.81058(14) -0.18129(11) 0.0332(8) Uani 1 1 d . . . H51A H 0.8567 0.7716 -0.1721 0.050 Uiso 1 1 calc R . . H51B H 0.8295 0.8507 -0.1675 0.050 Uiso 1 1 calc R . . H51C H 0.8016 0.8164 -0.2188 0.050 Uiso 1 1 calc R . . C52 C 0.6188(3) 0.79445(12) -0.10399(11) 0.0215(7) Uani 1 1 d . D . C53 C 0.4738(3) 0.79236(12) -0.08116(11) 0.0204(7) Uani 1 1 d . D . C54 C 0.4553(4) 0.79391(13) -0.02723(11) 0.0271(8) Uani 1 1 d . . . H54A H 0.3598 0.7926 -0.0098 0.033 Uiso 1 1 calc R . . C55 C 0.5685(4) 0.79729(14) 0.00172(12) 0.0354(9) Uani 1 1 d . . . H55A H 0.5497 0.7996 0.0380 0.042 Uiso 1 1 calc R . . C56 C 0.7087(4) 0.79735(13) -0.02232(12) 0.0356(9) Uani 1 1 d . . . H56A H 0.7875 0.7984 -0.0028 0.043 Uiso 1 1 calc R . . C57 C 0.7330(3) 0.79585(13) -0.07524(12) 0.0279(8) Uani 1 1 d . . . H57A H 0.8294 0.7958 -0.0921 0.033 Uiso 1 1 calc R . . N6 N 0.1684(3) 0.92596(11) -0.09650(9) 0.0268(6) Uani 1 1 d . D . C60 C 0.1026(3) 0.88390(14) -0.05321(11) 0.0351(9) Uani 1 1 d . . . H60A H -0.0018 0.8943 -0.0476 0.053 Uiso 1 1 calc R . . H60B H 0.1457 0.8926 -0.0222 0.053 Uiso 1 1 calc R . . H60C H 0.1199 0.8366 -0.0608 0.053 Uiso 1 1 calc R . . C61 C 0.1329(4) 0.99657(13) -0.08528(12) 0.0458(10) Uani 1 1 d . . . H61A H 0.0281 1.0053 -0.0835 0.069 Uiso 1 1 calc R . . H61B H 0.1824 1.0257 -0.1125 0.069 Uiso 1 1 calc R . . H61C H 0.1647 1.0057 -0.0523 0.069 Uiso 1 1 calc R . . C62 C 0.1415(3) 0.90630(13) -0.14601(11) 0.0246(8) Uani 1 1 d . D . C63 C 0.1984(3) 0.84255(13) -0.16117(10) 0.0215(7) Uani 1 1 d . D . C64 C 0.1775(3) 0.82728(15) -0.21086(11) 0.0300(8) Uani 1 1 d . . . H64A H 0.2114 0.7846 -0.2225 0.036 Uiso 1 1 calc R . . C65 C 0.1098(3) 0.87099(18) -0.24419(12) 0.0392(9) Uani 1 1 d . . . H65A H 0.1004 0.8586 -0.2779 0.047 Uiso 1 1 calc R . . C66 C 0.0571(3) 0.93204(17) -0.22785(13) 0.0434(10) Uani 1 1 d . . . H66A H 0.0107 0.9623 -0.2504 0.052 Uiso 1 1 calc R . . C67 C 0.0707(3) 0.95002(15) -0.17894(13) 0.0325(8) Uani 1 1 d . . . H67A H 0.0319 0.9922 -0.1676 0.039 Uiso 1 1 calc R . . Na2 Na 0.43764(12) 0.90714(5) -0.13575(4) 0.0250(3) Uani 1 1 d . . . N7 N 0.5128(3) 0.97366(11) -0.21583(9) 0.0336(7) Uani 1 1 d D D . N8 N 0.5661(3) 1.00479(12) -0.11014(10) 0.0384(7) Uani 1 1 d D D . Na3 Na 0.5000 0.5000 0.0000 0.0411(5) Uani 1 2 d S . . N9 N 0.2821(3) 0.44137(12) 0.03700(10) 0.0376(7) Uani 1 1 d D A . N10 N 0.4739(3) 0.41478(12) -0.06265(9) 0.0330(7) Uani 1 1 d D A . Na4 Na -0.5000 1.0000 0.5000 0.0483(6) Uani 1 2 d S . . N11 N -0.3143(3) 1.00112(13) 0.42166(9) 0.0403(7) Uani 1 1 d D . . N12 N -0.5957(3) 0.92602(12) 0.44002(10) 0.0406(8) Uani 1 1 d D . . Zn3 Zn 0.05561(4) 0.745814(16) 0.301619(12) 0.02336(10) Uani 1 1 d . . . Zn4 Zn -0.02357(4) 0.736368(15) 0.185801(12) 0.02252(9) Uani 1 1 d . . . C100 C -0.0192(3) 0.79049(13) 0.11795(10) 0.0241(7) Uani 1 1 d . . . C101 C 0.0868(3) 0.84665(14) 0.11081(11) 0.0342(8) Uani 1 1 d . . . H10D H 0.0816 0.8702 0.0773 0.051 Uiso 1 1 calc R . . H10E H 0.1852 0.8278 0.1124 0.051 Uiso 1 1 calc R . . H10F H 0.0620 0.8781 0.1381 0.051 Uiso 1 1 calc R . . C102 C -0.1714(3) 0.82062(14) 0.11383(11) 0.0341(8) Uani 1 1 d . . . H10G H -0.1724 0.8457 0.0807 0.051 Uiso 1 1 calc R . . H10H H -0.1993 0.8509 0.1417 0.051 Uiso 1 1 calc R . . H10I H -0.2399 0.7846 0.1164 0.051 Uiso 1 1 calc R . . C103 C 0.0212(3) 0.74520(14) 0.07261(10) 0.0341(8) Uani 1 1 d . . . H10J H 0.0202 0.7720 0.0403 0.051 Uiso 1 1 calc R . . H10K H -0.0490 0.7100 0.0743 0.051 Uiso 1 1 calc R . . H10L H 0.1182 0.7247 0.0744 0.051 Uiso 1 1 calc R . . C110 C -0.0274(3) 0.63522(13) 0.19897(10) 0.0256(8) Uani 1 1 d . . . C111 C -0.0242(4) 0.61166(14) 0.25476(11) 0.0427(10) Uani 1 1 d . . . H11D H -0.0321 0.5629 0.2583 0.064 Uiso 1 1 calc R . . H11E H -0.1054 0.6331 0.2761 0.064 Uiso 1 1 calc R . . H11F H 0.0671 0.6237 0.2660 0.064 Uiso 1 1 calc R . . C112 C -0.1678(4) 0.61310(16) 0.18334(12) 0.0510(10) Uani 1 1 d . . . H11G H -0.1715 0.5642 0.1878 0.076 Uiso 1 1 calc R . . H11H H -0.1733 0.6270 0.1472 0.076 Uiso 1 1 calc R . . H11I H -0.2496 0.6338 0.2049 0.076 Uiso 1 1 calc R . . C113 C 0.0959(4) 0.59923(14) 0.16684(12) 0.0530(11) Uani 1 1 d . . . H11J H 0.0869 0.5507 0.1726 0.079 Uiso 1 1 calc R . . H11K H 0.1884 0.6120 0.1767 0.079 Uiso 1 1 calc R . . H11L H 0.0921 0.6117 0.1304 0.079 Uiso 1 1 calc R . . C120 C 0.2674(3) 0.75372(13) 0.27312(11) 0.0286(8) Uani 1 1 d . . . C121 C 0.2962(3) 0.76443(16) 0.21430(11) 0.0441(9) Uani 1 1 d . . . H12A H 0.3998 0.7701 0.2040 0.066 Uiso 1 1 calc R . . H12B H 0.2414 0.8046 0.2033 0.066 Uiso 1 1 calc R . . H12C H 0.2656 0.7254 0.1982 0.066 Uiso 1 1 calc R . . C122 C 0.3580(4) 0.69235(15) 0.28829(13) 0.0501(10) Uani 1 1 d . . . H12D H 0.4598 0.6986 0.2750 0.075 Uiso 1 1 calc R . . H12E H 0.3244 0.6527 0.2738 0.075 Uiso 1 1 calc R . . H12F H 0.3482 0.6862 0.3258 0.075 Uiso 1 1 calc R . . C123 C 0.3228(3) 0.81420(15) 0.29677(12) 0.0447(9) Uani 1 1 d . . . H12G H 0.4253 0.8193 0.2841 0.067 Uiso 1 1 calc R . . H12H H 0.3113 0.8073 0.3343 0.067 Uiso 1 1 calc R . . H12I H 0.2671 0.8547 0.2871 0.067 Uiso 1 1 calc R . . C130 C -0.0334(4) 0.72304(15) 0.37536(11) 0.0345(9) Uani 1 1 d . . . C131 C -0.1486(4) 0.67103(15) 0.38105(11) 0.0451(10) Uani 1 1 d . . . H13A H -0.1847 0.6633 0.4175 0.068 Uiso 1 1 calc R . . H13B H -0.1067 0.6290 0.3672 0.068 Uiso 1 1 calc R . . H13C H -0.2287 0.6872 0.3622 0.068 Uiso 1 1 calc R . . C132 C 0.0839(4) 0.69833(17) 0.40782(12) 0.0570(11) Uani 1 1 d . . . H13D H 0.0401 0.6875 0.4430 0.085 Uiso 1 1 calc R . . H13E H 0.1537 0.7334 0.4080 0.085 Uiso 1 1 calc R . . H13F H 0.1337 0.6582 0.3933 0.085 Uiso 1 1 calc R . . C133 C -0.1019(4) 0.78880(16) 0.39666(11) 0.0588(12) Uani 1 1 d . . . H13G H -0.1435 0.7806 0.4325 0.088 Uiso 1 1 calc R . . H13H H -0.1784 0.8055 0.3763 0.088 Uiso 1 1 calc R . . H13I H -0.0276 0.8222 0.3948 0.088 Uiso 1 1 calc R . . N13 N -0.0798(3) 0.78815(11) 0.25149(8) 0.0224(6) Uani 1 1 d . . . C140 C -0.0582(3) 0.86033(13) 0.24698(11) 0.0331(8) Uani 1 1 d . . . H14E H -0.1167 0.8814 0.2215 0.050 Uiso 1 1 calc R . . H14F H 0.0442 0.8683 0.2360 0.050 Uiso 1 1 calc R . . H14G H -0.0877 0.8796 0.2803 0.050 Uiso 1 1 calc R . . C141 C -0.2349(3) 0.77865(15) 0.26568(11) 0.0404(9) Uani 1 1 d . . . H14B H -0.2886 0.7993 0.2387 0.061 Uiso 1 1 calc R . . H14C H -0.2674 0.7997 0.2981 0.061 Uiso 1 1 calc R . . H14D H -0.2525 0.7306 0.2697 0.061 Uiso 1 1 calc R . . C1 C 0.2964(8) 0.3761(3) 0.0124(2) 0.0511(15) Uiso 0.60 1 d PD A 1 H1A H 0.2075 0.3505 0.0214 0.061 Uiso 0.60 1 calc PR A 1 H1B H 0.3799 0.3487 0.0230 0.061 Uiso 0.60 1 calc PR A 1 C30 C -0.5628(7) 0.4851(3) 0.6986(2) 0.0365(19) Uiso 0.50 1 d PD B 1 H30A H -0.5647 0.4483 0.7255 0.044 Uiso 0.50 1 calc PR B 1 H30B H -0.6634 0.5033 0.6984 0.044 Uiso 0.50 1 calc PR B 1 C31 C -0.5149(9) 0.4557(3) 0.6477(2) 0.042(2) Uiso 0.50 1 d PD B 1 H31A H -0.4168 0.4345 0.6477 0.050 Uiso 0.50 1 calc PR B 1 H31B H -0.5817 0.4208 0.6417 0.050 Uiso 0.50 1 calc PR B 1 C32 C -0.3515(10) 0.5116(5) 0.7391(4) 0.054(4) Uiso 0.50 1 d PD B 1 H32A H -0.3891 0.4878 0.7712 0.082 Uiso 0.50 1 calc PR B 1 H32B H -0.2889 0.5469 0.7464 0.082 Uiso 0.50 1 calc PR B 1 H32C H -0.2956 0.4801 0.7163 0.082 Uiso 0.50 1 calc PR B 1 C33 C -0.5667(8) 0.5769(4) 0.7529(3) 0.049(2) Uiso 0.50 1 d PD B 1 H33A H -0.6518 0.5954 0.7378 0.073 Uiso 0.50 1 calc PR B 1 H33B H -0.5154 0.6135 0.7649 0.073 Uiso 0.50 1 calc PR B 1 H33C H -0.5976 0.5459 0.7820 0.073 Uiso 0.50 1 calc PR B 1 C34 C -0.6552(8) 0.5273(5) 0.5942(4) 0.035(3) Uiso 0.50 1 d PD B 1 H34A H -0.7048 0.4884 0.5850 0.053 Uiso 0.50 1 calc PR B 1 H34B H -0.6427 0.5596 0.5647 0.053 Uiso 0.50 1 calc PR B 1 H34C H -0.7132 0.5484 0.6232 0.053 Uiso 0.50 1 calc PR B 1 C35 C -0.4278(8) 0.4792(4) 0.5593(3) 0.051(2) Uiso 0.50 1 d PD B 1 H35A H -0.3372 0.4567 0.5674 0.077 Uiso 0.50 1 calc PR B 1 H35B H -0.4061 0.5169 0.5344 0.077 Uiso 0.50 1 calc PR B 1 H35C H -0.4858 0.4474 0.5446 0.077 Uiso 0.50 1 calc PR B 1 C90 C -0.3570(6) 0.9436(3) 0.3913(2) 0.0293(18) Uiso 0.50 1 d PD C 1 H90A H -0.3278 0.9004 0.4080 0.035 Uiso 0.50 1 calc PR C 1 H90B H -0.3045 0.9467 0.3561 0.035 Uiso 0.50 1 calc PR C 1 C91 C -0.5204(6) 0.9455(3) 0.38820(19) 0.0247(15) Uiso 0.50 1 d PD C 1 H91A H -0.5539 0.9911 0.3772 0.030 Uiso 0.50 1 calc PR C 1 H91B H -0.5422 0.9140 0.3628 0.030 Uiso 0.50 1 calc PR C 1 C92 C -0.1672(10) 0.9854(7) 0.4332(6) 0.053(4) Uiso 0.50 1 d PD C 1 H92A H -0.1011 0.9843 0.4011 0.079 Uiso 0.50 1 calc PR C 1 H92B H -0.1634 0.9415 0.4517 0.079 Uiso 0.50 1 calc PR C 1 H92C H -0.1382 1.0197 0.4546 0.079 Uiso 0.50 1 calc PR C 1 C93 C -0.3223(10) 1.0618(3) 0.3904(3) 0.043(2) Uiso 0.50 1 d PD C 1 H93A H -0.2553 1.0578 0.3587 0.064 Uiso 0.50 1 calc PR C 1 H93B H -0.2958 1.0993 0.4092 0.064 Uiso 0.50 1 calc PR C 1 H93C H -0.4212 1.0697 0.3818 0.064 Uiso 0.50 1 calc PR C 1 C94 C -0.5619(8) 0.8565(3) 0.4536(3) 0.039(2) Uiso 0.50 1 d PD C 1 H94A H -0.6153 0.8441 0.4871 0.058 Uiso 0.50 1 calc PR C 1 H94B H -0.4578 0.8502 0.4554 0.058 Uiso 0.50 1 calc PR C 1 H94C H -0.5898 0.8283 0.4276 0.058 Uiso 0.50 1 calc PR C 1 C95 C -0.7550(7) 0.9341(3) 0.4360(3) 0.038(2) Uiso 0.50 1 d PD C 1 H95A H -0.7781 0.9800 0.4235 0.057 Uiso 0.50 1 calc PR C 1 H95B H -0.8097 0.9252 0.4698 0.057 Uiso 0.50 1 calc PR C 1 H95C H -0.7812 0.9024 0.4119 0.057 Uiso 0.50 1 calc PR C 1 C2 C 0.3200(6) 0.3955(3) -0.0453(2) 0.0339(19) Uiso 0.60 1 d PD A 1 H2A H 0.2973 0.3573 -0.0648 0.041 Uiso 0.60 1 calc PR A 1 H2B H 0.2530 0.4336 -0.0529 0.041 Uiso 0.60 1 calc PR A 1 C3 C 0.1652(7) 0.4848(3) 0.0239(2) 0.039(2) Uiso 0.60 1 d PD A 1 H3A H 0.1770 0.4950 -0.0133 0.059 Uiso 0.60 1 calc PR A 1 H3B H 0.1648 0.5265 0.0418 0.059 Uiso 0.60 1 calc PR A 1 H3C H 0.0735 0.4629 0.0342 0.059 Uiso 0.60 1 calc PR A 1 C4 C 0.2638(7) 0.4248(3) 0.09531(17) 0.0287(15) Uiso 0.60 1 d PD A 1 H4A H 0.2613 0.4664 0.1135 0.043 Uiso 0.60 1 calc PR A 1 H4B H 0.3452 0.3956 0.1042 0.043 Uiso 0.60 1 calc PR A 1 H4C H 0.1731 0.4019 0.1053 0.043 Uiso 0.60 1 calc PR A 1 C5 C 0.4891(15) 0.4380(6) -0.1167(3) 0.036(4) Uiso 0.60 1 d PD A 1 H5A H 0.5873 0.4532 -0.1270 0.053 Uiso 0.60 1 calc PR A 1 H5B H 0.4190 0.4751 -0.1216 0.053 Uiso 0.60 1 calc PR A 1 H5C H 0.4711 0.4011 -0.1377 0.053 Uiso 0.60 1 calc PR A 1 C6 C 0.5876(9) 0.3661(4) -0.0539(4) 0.038(3) Uiso 0.60 1 d PD A 1 H6A H 0.5776 0.3264 -0.0732 0.056 Uiso 0.60 1 calc PR A 1 H6B H 0.5813 0.3532 -0.0172 0.056 Uiso 0.60 1 calc PR A 1 H6C H 0.6816 0.3853 -0.0655 0.056 Uiso 0.60 1 calc PR A 1 C70 C 0.6500(6) 0.9943(3) -0.2098(2) 0.0210(18) Uiso 0.50 1 d PD D 1 H70A H 0.6927 1.0189 -0.2414 0.025 Uiso 0.50 1 calc PR D 1 H70B H 0.7146 0.9550 -0.2029 0.025 Uiso 0.50 1 calc PR D 1 C71 C 0.6332(7) 1.0397(3) -0.1648(2) 0.0193(16) Uiso 0.50 1 d PD D 1 H71A H 0.5701 1.0790 -0.1730 0.023 Uiso 0.50 1 calc PR D 1 H71B H 0.7294 1.0563 -0.1609 0.023 Uiso 0.50 1 calc PR D 1 C72 C 0.4059(11) 1.0198(5) -0.2360(4) 0.036(3) Uiso 0.50 1 d PD D 1 H72A H 0.3656 1.0502 -0.2094 0.054 Uiso 0.50 1 calc PR D 1 H72B H 0.3281 0.9944 -0.2464 0.054 Uiso 0.50 1 calc PR D 1 H72C H 0.4521 1.0459 -0.2658 0.054 Uiso 0.50 1 calc PR D 1 C73 C 0.5290(9) 0.9226(3) -0.2578(2) 0.0251(18) Uiso 0.50 1 d PD D 1 H73A H 0.5745 0.9436 -0.2900 0.038 Uiso 0.50 1 calc PR D 1 H73B H 0.4333 0.9077 -0.2626 0.038 Uiso 0.50 1 calc PR D 1 H73C H 0.5895 0.8840 -0.2475 0.038 Uiso 0.50 1 calc PR D 1 C74 C 0.6974(10) 0.9741(6) -0.0924(4) 0.033(4) Uiso 0.50 1 d PD D 1 H74A H 0.7485 0.9465 -0.1192 0.049 Uiso 0.50 1 calc PR D 1 H74B H 0.6714 0.9459 -0.0612 0.049 Uiso 0.50 1 calc PR D 1 H74C H 0.7602 1.0092 -0.0849 0.049 Uiso 0.50 1 calc PR D 1 C75 C 0.5061(8) 1.0585(3) -0.0801(2) 0.0304(18) Uiso 0.50 1 d PD D 1 H75A H 0.5827 1.0886 -0.0754 0.046 Uiso 0.50 1 calc PR D 1 H75B H 0.4621 1.0407 -0.0465 0.046 Uiso 0.50 1 calc PR D 1 H75C H 0.4321 1.0834 -0.0978 0.046 Uiso 0.50 1 calc PR D 1 C30A C -0.5980(7) 0.5115(4) 0.7048(3) 0.046(2) Uiso 0.50 1 d PD B 2 H30C H -0.6723 0.5471 0.6989 0.056 Uiso 0.50 1 calc PR B 2 H30D H -0.6356 0.4837 0.7356 0.056 Uiso 0.50 1 calc PR B 2 C31A C -0.5752(9) 0.4703(3) 0.6612(2) 0.049(2) Uiso 0.50 1 d PD B 2 H31C H -0.6687 0.4513 0.6568 0.059 Uiso 0.50 1 calc PR B 2 H31D H -0.5080 0.4324 0.6691 0.059 Uiso 0.50 1 calc PR B 2 C32A C -0.3549(8) 0.4967(4) 0.7308(3) 0.027(2) Uiso 0.50 1 d PD B 2 H32D H -0.3944 0.4670 0.7597 0.040 Uiso 0.50 1 calc PR B 2 H32E H -0.2798 0.5234 0.7417 0.040 Uiso 0.50 1 calc PR B 2 H32F H -0.3129 0.4697 0.7022 0.040 Uiso 0.50 1 calc PR B 2 C33A C -0.5073(9) 0.5950(4) 0.7521(3) 0.053(2) Uiso 0.50 1 d PD B 2 H33D H -0.5836 0.6254 0.7406 0.080 Uiso 0.50 1 calc PR B 2 H33E H -0.4210 0.6202 0.7545 0.080 Uiso 0.50 1 calc PR B 2 H33F H -0.5413 0.5743 0.7860 0.080 Uiso 0.50 1 calc PR B 2 C34A C -0.6319(9) 0.5366(5) 0.5848(4) 0.041(3) Uiso 0.50 1 d PD B 2 H34D H -0.6949 0.5020 0.5765 0.061 Uiso 0.50 1 d PR B 2 H34E H -0.5943 0.5617 0.5531 0.061 Uiso 0.50 1 d PR B 2 H34F H -0.6874 0.5673 0.6083 0.061 Uiso 0.50 1 d PR B 2 C35A C -0.4463(9) 0.4521(3) 0.5789(3) 0.053(2) Uiso 0.50 1 d PD B 2 H35D H -0.3832 0.4242 0.5993 0.079 Uiso 0.50 1 calc PR B 2 H35E H -0.3886 0.4710 0.5481 0.079 Uiso 0.50 1 calc PR B 2 H35F H -0.5211 0.4247 0.5687 0.079 Uiso 0.50 1 calc PR B 2 C90A C -0.3821(10) 0.9713(4) 0.3829(3) 0.070(3) Uiso 0.50 1 d PD C 2 H90C H -0.3074 0.9582 0.3546 0.084 Uiso 0.50 1 calc PR C 2 H90D H -0.4501 1.0046 0.3686 0.084 Uiso 0.50 1 calc PR C 2 C91A C -0.4612(9) 0.9119(4) 0.4039(3) 0.072(3) Uiso 0.50 1 d PD C 2 H91C H -0.3951 0.8817 0.4221 0.086 Uiso 0.50 1 calc PR C 2 H91D H -0.4880 0.8877 0.3749 0.086 Uiso 0.50 1 calc PR C 2 C92A C -0.1686(10) 0.9738(7) 0.4282(5) 0.051(4) Uiso 0.50 1 d PD C 2 H92D H -0.1063 0.9776 0.3953 0.077 Uiso 0.50 1 calc PR C 2 H92E H -0.1737 0.9266 0.4401 0.077 Uiso 0.50 1 calc PR C 2 H92F H -0.1284 0.9990 0.4536 0.077 Uiso 0.50 1 calc PR C 2 C95A C -0.6232(9) 0.8611(3) 0.4700(3) 0.044(2) Uiso 0.50 1 d PD C 2 H95D H -0.7129 0.8657 0.4936 0.065 Uiso 0.50 1 calc PR C 2 H95E H -0.5423 0.8492 0.4897 0.065 Uiso 0.50 1 calc PR C 2 H95F H -0.6325 0.8258 0.4463 0.065 Uiso 0.50 1 calc PR C 2 C94A C -0.7174(8) 0.9460(4) 0.4152(3) 0.063(3) Uiso 0.50 1 d PD C 2 H94D H -0.7369 0.9110 0.3926 0.094 Uiso 0.50 1 calc PR C 2 H94E H -0.6984 0.9878 0.3947 0.094 Uiso 0.50 1 calc PR C 2 H94F H -0.8017 0.9530 0.4410 0.094 Uiso 0.50 1 calc PR C 2 C93A C -0.2961(11) 1.0745(3) 0.4053(3) 0.061(3) Uiso 0.50 1 d PD C 2 H93D H -0.2371 1.0782 0.3717 0.092 Uiso 0.50 1 calc PR C 2 H93E H -0.2480 1.0961 0.4307 0.092 Uiso 0.50 1 calc PR C 2 H93F H -0.3913 1.0966 0.4030 0.092 Uiso 0.50 1 calc PR C 2 C1A C 0.2624(11) 0.3926(4) 0.0004(3) 0.0511(15) Uiso 0.40 1 d PD A 2 H1X H 0.1643 0.4037 -0.0091 0.061 Uiso 0.40 1 calc PR A 2 H1Z H 0.2545 0.3497 0.0211 0.061 Uiso 0.40 1 calc PR A 2 C2A C 0.3468(8) 0.3750(4) -0.0473(3) 0.026(3) Uiso 0.40 1 d PD A 2 H2A1 H 0.2835 0.3798 -0.0749 0.031 Uiso 0.40 1 calc PR A 2 H2A2 H 0.3790 0.3272 -0.0441 0.031 Uiso 0.40 1 calc PR A 2 C3A C 0.1636(9) 0.4951(4) 0.0409(3) 0.025(2) Uiso 0.40 1 d PD A 2 H3A1 H 0.1657 0.5209 0.0080 0.038 Uiso 0.40 1 calc PR A 2 H3A2 H 0.1782 0.5250 0.0679 0.038 Uiso 0.40 1 calc PR A 2 H3A3 H 0.0698 0.4745 0.0493 0.038 Uiso 0.40 1 calc PR A 2 C4A C 0.2642(13) 0.4004(5) 0.0834(3) 0.063(4) Uiso 0.40 1 d PD A 2 H4A1 H 0.2694 0.4280 0.1127 0.094 Uiso 0.40 1 calc PR A 2 H4A2 H 0.3410 0.3651 0.0824 0.094 Uiso 0.40 1 calc PR A 2 H4A3 H 0.1698 0.3799 0.0870 0.094 Uiso 0.40 1 calc PR A 2 C5A C 0.468(2) 0.4416(9) -0.1155(4) 0.042(7) Uiso 0.40 1 d PD A 2 H5A1 H 0.5507 0.4697 -0.1262 0.063 Uiso 0.40 1 calc PR A 2 H5A2 H 0.3778 0.4687 -0.1172 0.063 Uiso 0.40 1 calc PR A 2 H5A3 H 0.4707 0.4045 -0.1384 0.063 Uiso 0.40 1 calc PR A 2 C6A C 0.5898(14) 0.3595(6) -0.0644(6) 0.056(5) Uiso 0.40 1 d PD A 2 H6A1 H 0.6849 0.3787 -0.0736 0.084 Uiso 0.40 1 calc PR A 2 H6A2 H 0.5736 0.3280 -0.0901 0.084 Uiso 0.40 1 calc PR A 2 H6A3 H 0.5863 0.3358 -0.0306 0.084 Uiso 0.40 1 calc PR A 2 C70A C 0.6348(7) 1.0132(3) -0.1982(3) 0.037(2) Uiso 0.50 1 d PD D 2 H70C H 0.7173 0.9813 -0.1936 0.044 Uiso 0.50 1 calc PR D 2 H70D H 0.6682 1.0460 -0.2263 0.044 Uiso 0.50 1 calc PR D 2 C71A C 0.5997(10) 1.0507(3) -0.1495(2) 0.047(3) Uiso 0.50 1 d PD D 2 H71C H 0.6840 1.0759 -0.1433 0.057 Uiso 0.50 1 calc PR D 2 H71D H 0.5168 1.0828 -0.1526 0.057 Uiso 0.50 1 calc PR D 2 C72A C 0.4072(11) 1.0284(5) -0.2271(4) 0.033(3) Uiso 0.50 1 d PD D 2 H72D H 0.3745 1.0519 -0.1957 0.049 Uiso 0.50 1 calc PR D 2 H72E H 0.3241 1.0097 -0.2397 0.049 Uiso 0.50 1 calc PR D 2 H72F H 0.4533 1.0601 -0.2533 0.049 Uiso 0.50 1 calc PR D 2 C73A C 0.5786(10) 0.9355(5) -0.2580(3) 0.072(4) Uiso 0.50 1 d PD D 2 H73D H 0.6115 0.9661 -0.2872 0.108 Uiso 0.50 1 calc PR D 2 H73E H 0.5078 0.9058 -0.2681 0.108 Uiso 0.50 1 calc PR D 2 H73F H 0.6616 0.9086 -0.2475 0.108 Uiso 0.50 1 calc PR D 2 C74A C 0.6795(10) 0.9674(6) -0.0849(4) 0.036(4) Uiso 0.50 1 d PD D 2 H74D H 0.7406 0.9409 -0.1101 0.054 Uiso 0.50 1 calc PR D 2 H74E H 0.6346 0.9375 -0.0572 0.054 Uiso 0.50 1 calc PR D 2 H74F H 0.7390 0.9989 -0.0706 0.054 Uiso 0.50 1 calc PR D 2 C75A C 0.4809(10) 1.0376(4) -0.0631(3) 0.056(3) Uiso 0.50 1 d PD D 2 H75D H 0.5451 1.0656 -0.0475 0.084 Uiso 0.50 1 calc PR D 2 H75E H 0.4438 1.0026 -0.0380 0.084 Uiso 0.50 1 calc PR D 2 H75F H 0.3998 1.0654 -0.0741 0.084 Uiso 0.50 1 calc PR D 2 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 Zn1 0.0211(2) 0.01863(17) 0.0227(2) 0.00008(15) -0.00292(17) -0.00099(15) C40 0.025(2) 0.0202(16) 0.0295(18) 0.0016(14) -0.0046(16) -0.0031(14) C41 0.047(3) 0.034(2) 0.070(3) 0.0008(19) 0.007(2) -0.0128(18) C42 0.050(3) 0.0281(19) 0.074(3) 0.0150(18) -0.018(2) -0.0067(17) C43 0.093(3) 0.0311(19) 0.047(2) -0.0038(18) -0.011(2) -0.026(2) N1 0.0284(17) 0.0208(13) 0.0252(15) -0.0037(11) -0.0027(13) -0.0004(12) C10 0.035(2) 0.0335(18) 0.0281(18) -0.0080(15) -0.0024(17) 0.0063(16) C11 0.037(2) 0.0310(18) 0.047(2) -0.0110(16) -0.0037(18) -0.0001(16) C12 0.0189(19) 0.0248(16) 0.0217(17) 0.0032(14) 0.0025(15) -0.0079(14) C13 0.0163(19) 0.0234(16) 0.0193(16) 0.0001(13) -0.0008(14) -0.0023(13) C14 0.024(2) 0.0266(16) 0.0256(18) -0.0045(14) 0.0002(16) -0.0014(14) C15 0.027(2) 0.044(2) 0.0199(17) -0.0048(16) -0.0058(15) -0.0051(16) C16 0.027(2) 0.0385(19) 0.031(2) 0.0128(16) -0.0078(16) -0.0011(16) C17 0.022(2) 0.0237(16) 0.034(2) 0.0041(15) -0.0035(16) 0.0012(14) N2 0.0258(18) 0.0275(14) 0.0254(15) -0.0015(12) 0.0023(13) -0.0060(12) C20 0.029(2) 0.043(2) 0.0310(19) -0.0058(16) -0.0003(16) -0.0041(16) C21 0.040(3) 0.062(2) 0.050(2) -0.020(2) 0.008(2) -0.015(2) C22 0.023(2) 0.0159(15) 0.0297(19) 0.0014(14) -0.0094(17) 0.0007(14) C23 0.028(2) 0.0161(15) 0.0265(18) 0.0022(13) -0.0068(16) -0.0032(14) C24 0.029(2) 0.0289(17) 0.0269(19) 0.0019(15) -0.0028(17) -0.0088(15) C25 0.060(3) 0.0348(19) 0.029(2) 0.0017(16) -0.015(2) -0.0085(19) C26 0.049(3) 0.035(2) 0.047(2) 0.0065(18) -0.032(2) -0.0117(19) C27 0.028(2) 0.0297(18) 0.047(2) 0.0036(16) -0.0148(18) -0.0018(16) Na1 0.0282(8) 0.0213(6) 0.0350(7) 0.0069(5) -0.0107(6) -0.0069(5) N3 0.039(2) 0.0440(16) 0.0220(15) -0.0028(13) 0.0024(14) 0.0033(14) N4 0.0367(19) 0.0344(15) 0.0384(17) -0.0101(13) -0.0122(14) -0.0026(13) Zn2 0.0166(2) 0.02028(18) 0.0218(2) -0.00079(15) -0.00177(17) -0.00128(15) C80 0.0096(18) 0.0202(15) 0.0260(17) -0.0016(13) -0.0029(14) -0.0007(13) C81 0.025(2) 0.0242(16) 0.042(2) 0.0016(15) -0.0023(17) -0.0042(15) C82 0.030(2) 0.0330(18) 0.044(2) -0.0060(16) -0.0061(17) -0.0056(16) C83 0.027(2) 0.0258(17) 0.040(2) 0.0009(15) -0.0037(16) -0.0023(15) N5 0.0160(16) 0.0247(13) 0.0237(14) -0.0012(11) -0.0042(12) -0.0018(11) C50 0.022(2) 0.0441(19) 0.0274(18) -0.0055(16) -0.0002(15) -0.0079(16) C51 0.024(2) 0.0360(18) 0.040(2) -0.0101(16) 0.0008(17) -0.0069(15) C52 0.028(2) 0.0106(14) 0.0280(18) -0.0038(13) -0.0104(16) -0.0016(14) C53 0.022(2) 0.0147(14) 0.0260(18) -0.0001(13) -0.0077(15) 0.0001(13) C54 0.033(2) 0.0226(16) 0.0251(18) -0.0011(14) -0.0028(17) -0.0016(15) C55 0.059(3) 0.0241(17) 0.0264(19) -0.0049(15) -0.018(2) 0.0024(18) C56 0.045(3) 0.0253(17) 0.044(2) -0.0028(16) -0.0313(19) -0.0022(17) C57 0.027(2) 0.0232(16) 0.036(2) -0.0024(15) -0.0144(17) 0.0017(15) N6 0.0230(17) 0.0206(13) 0.0357(16) -0.0004(12) -0.0002(13) 0.0007(11) C60 0.036(2) 0.0317(18) 0.036(2) -0.0037(16) 0.0015(17) 0.0015(16) C61 0.043(3) 0.0282(18) 0.067(3) -0.0102(18) -0.005(2) 0.0025(17) C62 0.0160(19) 0.0233(16) 0.0323(19) 0.0097(15) 0.0029(16) -0.0060(14) C63 0.0138(19) 0.0282(17) 0.0219(17) 0.0029(14) 0.0003(14) -0.0051(14) C64 0.020(2) 0.0410(19) 0.0269(19) 0.0056(16) 0.0025(16) -0.0011(15) C65 0.024(2) 0.069(3) 0.0237(19) 0.0084(18) -0.0035(16) -0.0099(19) C66 0.025(2) 0.052(2) 0.051(2) 0.028(2) -0.0086(19) -0.0066(18) C67 0.017(2) 0.0300(18) 0.049(2) 0.0123(17) -0.0053(17) -0.0042(15) Na2 0.0218(7) 0.0233(6) 0.0306(7) 0.0043(5) -0.0065(6) -0.0055(5) N7 0.0319(19) 0.0370(15) 0.0309(16) 0.0037(13) -0.0039(14) 0.0030(13) N8 0.0359(19) 0.0327(15) 0.0506(18) -0.0164(14) -0.0164(15) 0.0038(14) Na3 0.0280(12) 0.0555(12) 0.0403(11) -0.0095(9) 0.0052(9) -0.0233(9) N9 0.0186(17) 0.0385(16) 0.0540(19) -0.0104(14) 0.0086(14) -0.0094(13) N10 0.0299(18) 0.0465(16) 0.0238(15) 0.0034(13) -0.0045(13) -0.0153(13) Na4 0.0505(14) 0.0576(12) 0.0381(11) -0.0161(10) 0.0059(10) -0.0285(10) N11 0.0345(19) 0.0494(17) 0.0360(16) -0.0001(14) 0.0007(14) -0.0081(14) N12 0.045(2) 0.0309(15) 0.0471(18) -0.0068(14) -0.0048(16) -0.0126(14) Zn3 0.0261(2) 0.02271(18) 0.0218(2) -0.00073(15) -0.00527(18) -0.00099(16) Zn4 0.0237(2) 0.02194(18) 0.0225(2) 0.00082(15) -0.00549(17) -0.00159(16) C100 0.028(2) 0.0253(16) 0.0205(17) -0.0030(14) -0.0098(15) 0.0003(15) C101 0.041(2) 0.0376(19) 0.0248(18) 0.0038(15) -0.0088(16) -0.0056(17) C102 0.041(2) 0.0318(18) 0.0323(19) -0.0025(15) -0.0150(17) -0.0001(16) C103 0.044(2) 0.0337(18) 0.0253(18) 0.0017(15) -0.0091(16) 0.0014(16) C110 0.031(2) 0.0229(16) 0.0231(17) -0.0012(14) -0.0035(16) -0.0053(15) C111 0.070(3) 0.0231(17) 0.036(2) 0.0025(15) -0.0125(19) -0.0050(17) C112 0.072(3) 0.045(2) 0.039(2) 0.0079(17) -0.017(2) -0.028(2) C113 0.079(3) 0.0267(18) 0.051(2) -0.0030(17) 0.002(2) 0.0027(19) C120 0.028(2) 0.0201(16) 0.039(2) 0.0014(15) -0.0114(16) -0.0019(14) C121 0.024(2) 0.055(2) 0.052(2) 0.0007(19) 0.0008(18) -0.0026(17) C122 0.031(2) 0.045(2) 0.073(3) 0.0059(19) -0.006(2) 0.0042(17) C123 0.031(2) 0.040(2) 0.066(2) -0.0004(18) -0.0173(19) -0.0118(17) C130 0.049(3) 0.0353(19) 0.0197(18) -0.0012(15) -0.0068(17) -0.0034(17) C131 0.053(3) 0.053(2) 0.0272(19) 0.0010(17) 0.0060(18) -0.011(2) C132 0.072(3) 0.070(3) 0.033(2) 0.0164(19) -0.023(2) -0.021(2) C133 0.090(3) 0.053(2) 0.030(2) -0.0126(18) 0.008(2) -0.001(2) N13 0.0172(16) 0.0268(14) 0.0228(14) 0.0001(11) -0.0021(12) 0.0002(12) C140 0.037(2) 0.0324(18) 0.0297(19) -0.0072(15) -0.0045(16) 0.0075(16) C141 0.034(2) 0.050(2) 0.036(2) -0.0029(17) -0.0020(18) 0.0052(18) _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 Zn1 C13 2.025(3) . ? Zn1 C40 2.035(3) . ? Zn1 C23 2.042(3) . ? Zn1 Na1 3.0253(11) . ? C40 C43 1.515(4) . ? C40 C41 1.522(4) . ? C40 C42 1.531(4) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? N1 C12 1.444(3) . ? N1 C10 1.469(3) . ? N1 C11 1.470(3) . ? N1 Na1 2.663(3) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 C17 1.391(4) . ? C12 C13 1.419(3) . ? C12 Na1 2.848(3) . ? C13 C14 1.399(4) . ? C13 Na1 2.799(3) . ? C14 C15 1.388(4) . ? C14 H14A 0.9500 . ? C15 C16 1.379(4) . ? C15 H15A 0.9500 . ? C16 C17 1.377(4) . ? C16 H16A 0.9500 . ? C17 H17A 0.9500 . ? N2 C22 1.436(3) . ? N2 C20 1.455(3) . ? N2 C21 1.468(4) . ? N2 Na1 2.851(2) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C27 1.391(4) . ? C22 C23 1.402(4) . ? C22 Na1 2.884(3) . ? C23 C24 1.403(4) . ? C23 Na1 2.663(3) . ? C24 C25 1.371(4) . ? C24 H24A 0.9500 . ? C25 C26 1.367(4) . ? C25 H25A 0.9500 . ? C26 C27 1.388(4) . ? C26 H26A 0.9500 . ? C27 H27A 0.9500 . ? Na1 N4 2.473(3) . ? Na1 N3 2.473(2) . ? Na1 C34A 3.121(9) . ? N3 C30A 1.411(6) . ? N3 C32 1.443(7) . ? N3 C32A 1.458(6) . ? N3 C33 1.460(6) . ? N3 C33A 1.503(6) . ? N3 C30 1.552(6) . ? N4 C31 1.384(5) . ? N4 C35A 1.434(6) . ? N4 C34A 1.441(7) . ? N4 C34 1.464(7) . ? N4 C35 1.542(6) . ? N4 C31A 1.565(6) . ? Zn2 C80 2.035(3) . ? Zn2 C63 2.036(3) . ? Zn2 C53 2.045(3) . ? Zn2 Na2 3.0278(11) . ? C80 C82 1.523(4) . ? C80 C83 1.526(4) . ? C80 C81 1.530(3) . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? N5 C52 1.446(3) . ? N5 C50 1.463(3) . ? N5 C51 1.468(3) . ? N5 Na2 2.857(2) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 C57 1.384(4) . ? C52 C53 1.410(4) . ? C52 Na2 2.900(3) . ? C53 C54 1.408(4) . ? C53 Na2 2.668(3) . ? C54 C55 1.383(4) . ? C54 H54A 0.9500 . ? C55 C56 1.378(4) . ? C55 H55A 0.9500 . ? C56 C57 1.382(4) . ? C56 H56A 0.9500 . ? C57 H57A 0.9500 . ? N6 C62 1.436(4) . ? N6 C60 1.463(3) . ? N6 C61 1.473(3) . ? N6 Na2 2.609(2) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 C67 1.397(4) . ? C62 C63 1.416(3) . ? C62 Na2 2.809(3) . ? C63 C64 1.397(4) . ? C63 Na2 2.800(3) . ? C64 C65 1.389(4) . ? C64 H64A 0.9500 . ? C65 C66 1.366(4) . ? C65 H65A 0.9500 . ? C66 C67 1.377(4) . ? C66 H66A 0.9500 . ? C67 H67A 0.9500 . ? Na2 N7 2.467(2) . ? Na2 N8 2.507(3) . ? Na2 C70 3.117(6) . ? Na2 C70A 3.129(7) . ? N7 C70 1.394(6) . ? N7 C73A 1.438(7) . ? N7 C72 1.455(7) . ? N7 C72A 1.480(7) . ? N7 C73 1.533(5) . ? N7 C70A 1.549(6) . ? N8 C71A 1.360(6) . ? N8 C75 1.421(5) . ? N8 C74 1.460(7) . ? N8 C74A 1.470(7) . ? N8 C75A 1.543(6) . ? N8 C71 1.625(6) . ? Na3 N9 2.459(2) . ? Na3 N9 2.459(2) 2_665 ? Na3 N10 2.477(2) 2_665 ? Na3 N10 2.477(2) . ? Na3 C2 3.120(6) 2_665 ? Na3 C2 3.120(6) . ? Na3 C6 3.128(7) 2_665 ? N9 C3 1.426(5) . ? N9 C4A 1.427(7) . ? N9 C1A 1.442(7) . ? N9 C1 1.483(5) . ? N9 C3A 1.503(7) . ? N9 C4 1.539(5) . ? N10 C6 1.437(6) . ? N10 C5 1.460(6) . ? N10 C2A 1.461(7) . ? N10 C5A 1.468(9) . ? N10 C6A 1.508(8) . ? N10 C2 1.510(5) . ? Na4 N12 2.494(3) . ? Na4 N12 2.494(3) 2_476 ? Na4 N11 2.516(2) 2_476 ? Na4 N11 2.516(2) . ? N11 C93 1.431(6) . ? N11 C90A 1.436(7) . ? N11 C92 1.458(8) . ? N11 C92A 1.467(8) . ? N11 C93A 1.517(7) . ? N11 C90 1.531(6) . ? N12 C94A 1.410(7) . ? N12 C94 1.445(5) . ? N12 C91 1.491(5) . ? N12 C95A 1.496(6) . ? N12 C91A 1.499(6) . ? N12 C95 1.503(6) . ? Zn3 C120 2.032(3) . ? Zn3 C130 2.044(3) . ? Zn3 N13 2.059(2) . ? Zn4 C100 2.030(3) . ? Zn4 C110 2.035(3) . ? Zn4 N13 2.062(2) . ? C100 C101 1.520(4) . ? C100 C102 1.529(4) . ? C100 C103 1.536(3) . ? C101 H10D 0.9800 . ? C101 H10E 0.9800 . ? C101 H10F 0.9800 . ? C102 H10G 0.9800 . ? C102 H10H 0.9800 . ? C102 H10I 0.9800 . ? C103 H10J 0.9800 . ? C103 H10K 0.9800 . ? C103 H10L 0.9800 . ? C110 C112 1.514(4) . ? C110 C113 1.515(4) . ? C110 C111 1.518(4) . ? C111 H11D 0.9800 . ? C111 H11E 0.9800 . ? C111 H11F 0.9800 . ? C112 H11G 0.9800 . ? C112 H11H 0.9800 . ? C112 H11I 0.9800 . ? C113 H11J 0.9800 . ? C113 H11K 0.9800 . ? C113 H11L 0.9800 . ? C120 C122 1.520(4) . ? C120 C123 1.531(4) . ? C120 C121 1.540(4) . ? C121 H12A 0.9800 . ? C121 H12B 0.9800 . ? C121 H12C 0.9800 . ? C122 H12D 0.9800 . ? C122 H12E 0.9800 . ? C122 H12F 0.9800 . ? C123 H12G 0.9800 . ? C123 H12H 0.9800 . ? C123 H12I 0.9800 . ? C130 C132 1.518(4) . ? C130 C131 1.519(4) . ? C130 C133 1.538(4) . ? C131 H13A 0.9800 . ? C131 H13B 0.9800 . ? C131 H13C 0.9800 . ? C132 H13D 0.9800 . ? C132 H13E 0.9800 . ? C132 H13F 0.9800 . ? C133 H13G 0.9800 . ? C133 H13H 0.9800 . ? C133 H13I 0.9800 . ? N13 C140 1.463(3) . ? N13 C141 1.466(3) . ? C140 H14E 0.9800 . ? C140 H14F 0.9800 . ? C140 H14G 0.9800 . ? C141 H14B 0.9800 . ? C141 H14C 0.9800 . ? C141 H14D 0.9800 . ? C1 C2 1.536(6) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C30 C31 1.499(7) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C34 H34D 0.8346 . ? C34 H34E 1.3260 . ? C34 H34F 0.9234 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C90 C91 1.534(7) . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C70 C71 1.519(7) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C30A C31A 1.437(7) . ? C30A H30C 0.9900 . ? C30A H30D 0.9900 . ? C31A H31C 0.9900 . ? C31A H31D 0.9900 . ? C32A H32D 0.9800 . ? C32A H32E 0.9800 . ? C32A H32F 0.9800 . ? C33A H33D 0.9800 . ? C33A H33E 0.9800 . ? C33A H33F 0.9800 . ? C34A H34D 0.9800 . ? C34A H34E 0.9800 . ? C34A H34F 0.9800 . ? C35A H35D 0.9800 . ? C35A H35E 0.9800 . ? C35A H35F 0.9800 . ? C90A C91A 1.471(7) . ? C90A H90C 0.9900 . ? C90A H90D 0.9900 . ? C91A H91C 0.9900 . ? C91A H91D 0.9900 . ? C92A H92D 0.9800 . ? C92A H92E 0.9800 . ? C92A H92F 0.9800 . ? C95A H95D 0.9800 . ? C95A H95E 0.9800 . ? C95A H95F 0.9800 . ? C94A H94D 0.9800 . ? C94A H94E 0.9800 . ? C94A H94F 0.9800 . ? C93A H93D 0.9800 . ? C93A H93E 0.9800 . ? C93A H93F 0.9800 . ? C1A C2A 1.446(8) . ? C1A H1X 0.9900 . ? C1A H1Z 0.9900 . ? C2A H2A1 0.9900 . ? C2A H2A2 0.9900 . ? C3A H3A1 0.9800 . ? C3A H3A2 0.9800 . ? C3A H3A3 0.9800 . ? C4A H4A1 0.9800 . ? C4A H4A2 0.9800 . ? C4A H4A3 0.9800 . ? C5A H5A1 0.9800 . ? C5A H5A2 0.9800 . ? C5A H5A3 0.9800 . ? C6A H6A1 0.9800 . ? C6A H6A2 0.9800 . ? C6A H6A3 0.9800 . ? C70A C71A 1.510(7) . ? C70A H70C 0.9900 . ? C70A H70D 0.9900 . ? C71A H71C 0.9900 . ? C71A H71D 0.9900 . ? C72A H72D 0.9800 . ? C72A H72E 0.9800 . ? C72A H72F 0.9800 . ? C73A H73D 0.9800 . ? C73A H73E 0.9800 . ? C73A H73F 0.9800 . ? C74A H74D 0.9800 . ? C74A H74E 0.9800 . ? C74A H74F 0.9800 . ? C75A H75D 0.9800 . ? C75A H75E 0.9800 . ? C75A H75F 0.9800 . ? 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 C13 Zn1 C40 121.10(12) . . ? C13 Zn1 C23 123.30(11) . . ? C40 Zn1 C23 115.58(11) . . ? C13 Zn1 Na1 63.74(8) . . ? C40 Zn1 Na1 172.98(9) . . ? C23 Zn1 Na1 59.71(8) . . ? C43 C40 C41 108.4(3) . . ? C43 C40 C42 108.8(3) . . ? C41 C40 C42 107.0(3) . . ? C43 C40 Zn1 111.68(19) . . ? C41 C40 Zn1 110.94(18) . . ? C42 C40 Zn1 109.9(2) . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C40 C43 H43A 109.5 . . ? C40 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C40 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C12 N1 C10 114.4(2) . . ? C12 N1 C11 115.8(2) . . ? C10 N1 C11 108.6(2) . . ? C12 N1 Na1 82.04(15) . . ? C10 N1 Na1 119.63(18) . . ? C11 N1 Na1 114.55(17) . . ? N1 C10 H10A 109.5 . . ? N1 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? N1 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? N1 C11 H11A 109.5 . . ? N1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? N1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C17 C12 C13 121.7(3) . . ? C17 C12 N1 121.0(2) . . ? C13 C12 N1 117.2(3) . . ? C17 C12 Na1 125.86(19) . . ? C13 C12 Na1 73.53(17) . . ? N1 C12 Na1 67.82(15) . . ? C14 C13 C12 114.6(3) . . ? C14 C13 Zn1 117.8(2) . . ? C12 C13 Zn1 127.6(2) . . ? C14 C13 Na1 123.60(18) . . ? C12 C13 Na1 77.39(17) . . ? Zn1 C13 Na1 75.80(9) . . ? C15 C14 C13 123.8(3) . . ? C15 C14 H14A 118.1 . . ? C13 C14 H14A 118.1 . . ? C16 C15 C14 119.7(3) . . ? C16 C15 H15A 120.2 . . ? C14 C15 H15A 120.2 . . ? C17 C16 C15 119.1(3) . . ? C17 C16 H16A 120.5 . . ? C15 C16 H16A 120.5 . . ? C16 C17 C12 121.1(3) . . ? C16 C17 H17A 119.4 . . ? C12 C17 H17A 119.4 . . ? C22 N2 C20 115.3(2) . . ? C22 N2 C21 116.1(3) . . ? C20 N2 C21 108.8(2) . . ? C22 N2 Na1 76.77(14) . . ? C20 N2 Na1 111.38(18) . . ? C21 N2 Na1 125.56(18) . . ? N2 C20 H20A 109.5 . . ? N2 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? N2 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N2 C21 H21A 109.5 . . ? N2 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? N2 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C27 C22 C23 121.8(3) . . ? C27 C22 N2 119.9(3) . . ? C23 C22 N2 118.1(3) . . ? C27 C22 Na1 126.83(19) . . ? C23 C22 Na1 66.74(15) . . ? N2 C22 Na1 74.25(15) . . ? C22 C23 C24 114.7(3) . . ? C22 C23 Zn1 128.4(2) . . ? C24 C23 Zn1 116.2(2) . . ? C22 C23 Na1 84.33(16) . . ? C24 C23 Na1 118.89(18) . . ? Zn1 C23 Na1 78.83(10) . . ? C25 C24 C23 124.5(3) . . ? C25 C24 H24A 117.7 . . ? C23 C24 H24A 117.7 . . ? C26 C25 C24 118.8(3) . . ? C26 C25 H25A 120.6 . . ? C24 C25 H25A 120.6 . . ? C25 C26 C27 120.0(3) . . ? C25 C26 H26A 120.0 . . ? C27 C26 H26A 120.0 . . ? C26 C27 C22 120.1(3) . . ? C26 C27 H27A 120.0 . . ? C22 C27 H27A 120.0 . . ? N4 Na1 N3 74.20(9) . . ? N4 Na1 C23 112.74(10) . . ? N3 Na1 C23 147.52(9) . . ? N4 Na1 N1 102.85(8) . . ? N3 Na1 N1 114.85(9) . . ? C23 Na1 N1 95.05(9) . . ? N4 Na1 C13 154.13(9) . . ? N3 Na1 C13 105.44(9) . . ? C23 Na1 C13 81.86(9) . . ? N1 Na1 C13 53.07(7) . . ? N4 Na1 C12 125.10(9) . . ? N3 Na1 C12 99.02(9) . . ? C23 Na1 C12 101.32(9) . . ? N1 Na1 C12 30.15(7) . . ? C13 Na1 C12 29.08(7) . . ? N4 Na1 N2 108.33(9) . . ? N3 Na1 N2 95.26(8) . . ? C23 Na1 N2 52.26(8) . . ? N1 Na1 N2 141.48(8) . . ? C13 Na1 N2 97.50(8) . . ? C12 Na1 N2 126.57(8) . . ? N4 Na1 C22 100.08(9) . . ? N3 Na1 C22 120.55(9) . . ? C23 Na1 C22 28.93(8) . . ? N1 Na1 C22 123.83(9) . . ? C13 Na1 C22 101.94(9) . . ? C12 Na1 C22 127.09(9) . . ? N2 Na1 C22 28.99(7) . . ? N4 Na1 Zn1 149.92(7) . . ? N3 Na1 Zn1 135.54(7) . . ? C23 Na1 Zn1 41.46(7) . . ? N1 Na1 Zn1 71.40(5) . . ? C13 Na1 Zn1 40.46(6) . . ? C12 Na1 Zn1 63.65(6) . . ? N2 Na1 Zn1 70.26(5) . . ? C22 Na1 Zn1 63.51(6) . . ? N4 Na1 C34A 26.78(16) . . ? N3 Na1 C34A 87.61(19) . . ? C23 Na1 C34A 88.87(17) . . ? N1 Na1 C34A 118.66(19) . . ? C13 Na1 C34A 166.5(2) . . ? C12 Na1 C34A 147.10(18) . . ? N2 Na1 C34A 84.31(17) . . ? C22 Na1 C34A 73.31(16) . . ? Zn1 Na1 C34A 129.96(16) . . ? C30A N3 C32 128.7(6) . . ? C30A N3 C32A 117.2(5) . . ? C30A N3 C33 84.3(4) . . ? C32 N3 C33 107.5(5) . . ? C32A N3 C33 119.0(5) . . ? C30A N3 C33A 109.9(5) . . ? C32 N3 C33A 94.9(5) . . ? C32A N3 C33A 109.5(5) . . ? C32 N3 C30 109.6(5) . . ? C32A N3 C30 96.0(5) . . ? C33 N3 C30 104.7(4) . . ? C33A N3 C30 130.9(5) . . ? C30A N3 Na1 104.3(3) . . ? C32 N3 Na1 112.1(5) . . ? C32A N3 Na1 110.7(4) . . ? C33 N3 Na1 118.0(3) . . ? C33A N3 Na1 104.5(3) . . ? C30 N3 Na1 104.4(3) . . ? C31 N4 C35A 81.8(4) . . ? C31 N4 C34A 129.5(6) . . ? C35A N4 C34A 110.2(6) . . ? C31 N4 C34 115.4(5) . . ? C35A N4 C34 112.6(6) . . ? C31 N4 C35 109.4(4) . . ? C34A N4 C35 96.3(5) . . ? C34 N4 C35 104.8(5) . . ? C35A N4 C31A 104.8(4) . . ? C34A N4 C31A 108.7(6) . . ? C34 N4 C31A 94.8(5) . . ? C35 N4 C31A 133.1(4) . . ? C31 N4 Na1 109.6(3) . . ? C35A N4 Na1 124.9(4) . . ? C34A N4 Na1 102.6(4) . . ? C34 N4 Na1 109.9(4) . . ? C35 N4 Na1 107.4(3) . . ? C31A N4 Na1 104.9(3) . . ? C80 Zn2 C63 120.98(12) . . ? C80 Zn2 C53 115.73(11) . . ? C63 Zn2 C53 123.27(11) . . ? C80 Zn2 Na2 174.59(8) . . ? C63 Zn2 Na2 63.66(8) . . ? C53 Zn2 Na2 59.78(7) . . ? C82 C80 C83 108.9(2) . . ? C82 C80 C81 108.4(2) . . ? C83 C80 C81 107.3(2) . . ? C82 C80 Zn2 112.83(19) . . ? C83 C80 Zn2 111.84(19) . . ? C81 C80 Zn2 107.48(16) . . ? C80 C81 H81A 109.5 . . ? C80 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C80 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C80 C82 H82A 109.5 . . ? C80 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C80 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C80 C83 H83A 109.5 . . ? C80 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C80 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C52 N5 C50 114.0(2) . . ? C52 N5 C51 115.6(2) . . ? C50 N5 C51 108.4(2) . . ? C52 N5 Na2 77.09(14) . . ? C50 N5 Na2 115.34(18) . . ? C51 N5 Na2 123.43(16) . . ? N5 C50 H50A 109.5 . . ? N5 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? N5 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? N5 C51 H51A 109.5 . . ? N5 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? N5 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C57 C52 C53 122.2(3) . . ? C57 C52 N5 120.0(3) . . ? C53 C52 N5 117.6(3) . . ? C57 C52 Na2 127.30(18) . . ? C53 C52 Na2 66.36(15) . . ? N5 C52 Na2 73.83(14) . . ? C54 C53 C52 114.5(3) . . ? C54 C53 Zn2 118.1(2) . . ? C52 C53 Zn2 126.7(2) . . ? C54 C53 Na2 118.12(17) . . ? C52 C53 Na2 84.69(16) . . ? Zn2 C53 Na2 78.73(9) . . ? C55 C54 C53 123.7(3) . . ? C55 C54 H54A 118.2 . . ? C53 C54 H54A 118.2 . . ? C56 C55 C54 119.6(3) . . ? C56 C55 H55A 120.2 . . ? C54 C55 H55A 120.2 . . ? C55 C56 C57 119.1(3) . . ? C55 C56 H56A 120.5 . . ? C57 C56 H56A 120.5 . . ? C56 C57 C52 120.9(3) . . ? C56 C57 H57A 119.6 . . ? C52 C57 H57A 119.6 . . ? C62 N6 C60 114.5(2) . . ? C62 N6 C61 116.2(2) . . ? C60 N6 C61 108.2(2) . . ? C62 N6 Na2 82.51(15) . . ? C60 N6 Na2 121.93(18) . . ? C61 N6 Na2 112.03(18) . . ? N6 C60 H60A 109.5 . . ? N6 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? N6 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? N6 C61 H61A 109.5 . . ? N6 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? N6 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C67 C62 C63 121.7(3) . . ? C67 C62 N6 121.2(3) . . ? C63 C62 N6 116.9(3) . . ? C67 C62 Na2 124.76(19) . . ? C63 C62 Na2 75.04(17) . . ? N6 C62 Na2 67.04(15) . . ? C64 C63 C62 114.9(3) . . ? C64 C63 Zn2 119.2(2) . . ? C62 C63 Zn2 125.9(2) . . ? C64 C63 Na2 124.93(19) . . ? C62 C63 Na2 75.71(17) . . ? Zn2 C63 Na2 75.67(9) . . ? C65 C64 C63 123.7(3) . . ? C65 C64 H64A 118.1 . . ? C63 C64 H64A 118.1 . . ? C66 C65 C64 119.2(3) . . ? C66 C65 H65A 120.4 . . ? C64 C65 H65A 120.4 . . ? C65 C66 C67 120.4(3) . . ? C65 C66 H66A 119.8 . . ? C67 C66 H66A 119.8 . . ? C66 C67 C62 120.0(3) . . ? C66 C67 H67A 120.0 . . ? C62 C67 H67A 120.0 . . ? N7 Na2 N8 73.84(9) . . ? N7 Na2 N6 115.61(9) . . ? N8 Na2 N6 105.24(8) . . ? N7 Na2 C53 146.25(9) . . ? N8 Na2 C53 115.69(10) . . ? N6 Na2 C53 93.82(9) . . ? N7 Na2 C63 101.88(9) . . ? N8 Na2 C63 154.66(9) . . ? N6 Na2 C63 53.27(8) . . ? C53 Na2 C63 82.08(9) . . ? N7 Na2 C62 97.23(9) . . ? N8 Na2 C62 125.50(9) . . ? N6 Na2 C62 30.45(7) . . ? C53 Na2 C62 101.19(9) . . ? C63 Na2 C62 29.25(7) . . ? N7 Na2 N5 94.01(8) . . ? N8 Na2 N5 108.81(8) . . ? N6 Na2 N5 139.88(8) . . ? C53 Na2 N5 52.33(8) . . ? C63 Na2 N5 96.32(8) . . ? C62 Na2 N5 125.57(8) . . ? N7 Na2 C52 120.06(9) . . ? N8 Na2 C52 102.02(9) . . ? N6 Na2 C52 122.68(8) . . ? C53 Na2 C52 28.95(8) . . ? C63 Na2 C52 101.57(9) . . ? C62 Na2 C52 126.71(9) . . ? N5 Na2 C52 29.09(7) . . ? N7 Na2 Zn2 131.66(7) . . ? N8 Na2 Zn2 153.99(7) . . ? N6 Na2 Zn2 70.84(5) . . ? C53 Na2 Zn2 41.49(6) . . ? C63 Na2 Zn2 40.67(6) . . ? C62 Na2 Zn2 63.75(6) . . ? N5 Na2 Zn2 69.23(5) . . ? C52 Na2 Zn2 63.03(6) . . ? N7 Na2 C70 25.70(12) . . ? N8 Na2 C70 55.01(12) . . ? N6 Na2 C70 133.11(13) . . ? C53 Na2 C70 132.75(14) . . ? C63 Na2 C70 126.74(13) . . ? C62 Na2 C70 121.83(13) . . ? N5 Na2 C70 84.79(13) . . ? C52 Na2 C70 103.81(14) . . ? Zn2 Na2 C70 145.80(11) . . ? N7 Na2 C70A 29.20(13) . . ? N8 Na2 C70A 47.03(13) . . ? N6 Na2 C70A 126.72(15) . . ? C53 Na2 C70A 137.19(16) . . ? C63 Na2 C70A 130.93(14) . . ? C62 Na2 C70A 120.60(15) . . ? N5 Na2 C70A 92.43(14) . . ? C52 Na2 C70A 108.77(15) . . ? Zn2 Na2 C70A 154.97(13) . . ? C70 Na2 C70A 9.23(15) . . ? C70 N7 C73A 88.3(5) . . ? C70 N7 C72 121.2(6) . . ? C73A N7 C72 106.7(6) . . ? C70 N7 C72A 114.9(6) . . ? C73A N7 C72A 117.6(6) . . ? C70 N7 C73 108.4(4) . . ? C72 N7 C73 99.1(5) . . ? C72A N7 C73 110.8(5) . . ? C73A N7 C70A 106.5(5) . . ? C72 N7 C70A 110.0(6) . . ? C72A N7 C70A 101.4(5) . . ? C73 N7 C70A 126.9(4) . . ? C70 N7 Na2 104.2(3) . . ? C73A N7 Na2 115.1(4) . . ? C72 N7 Na2 118.0(5) . . ? C72A N7 Na2 113.4(5) . . ? C73 N7 Na2 104.4(3) . . ? C70A N7 Na2 99.8(3) . . ? C71A N8 C75 88.0(4) . . ? C71A N8 C74 110.7(6) . . ? C75 N8 C74 112.9(6) . . ? C71A N8 C74A 121.3(6) . . ? C75 N8 C74A 110.5(6) . . ? C71A N8 C75A 111.6(5) . . ? C74 N8 C75A 105.9(6) . . ? C74A N8 C75A 99.6(6) . . ? C75 N8 C71 105.3(4) . . ? C74 N8 C71 100.4(5) . . ? C74A N8 C71 110.9(6) . . ? C75A N8 C71 129.1(4) . . ? C71A N8 Na2 113.2(3) . . ? C75 N8 Na2 127.6(3) . . ? C74 N8 Na2 103.6(5) . . ? C74A N8 Na2 98.5(5) . . ? C75A N8 Na2 111.3(4) . . ? C71 N8 Na2 103.5(2) . . ? N9 Na3 N9 180.00(11) . 2_665 ? N9 Na3 N10 104.09(8) . 2_665 ? N9 Na3 N10 75.91(8) 2_665 2_665 ? N9 Na3 N10 75.91(8) . . ? N9 Na3 N10 104.09(8) 2_665 . ? N10 Na3 N10 180.00(10) 2_665 . ? N9 Na3 C2 131.32(11) . 2_665 ? N9 Na3 C2 48.68(11) 2_665 2_665 ? N10 Na3 C2 28.46(11) 2_665 2_665 ? N10 Na3 C2 151.54(11) . 2_665 ? N9 Na3 C2 48.68(11) . . ? N9 Na3 C2 131.32(11) 2_665 . ? N10 Na3 C2 151.54(11) 2_665 . ? N10 Na3 C2 28.46(11) . . ? C2 Na3 C2 180.00(17) 2_665 . ? N9 Na3 C6 95.46(18) . 2_665 ? N9 Na3 C6 84.54(18) 2_665 2_665 ? N10 Na3 C6 26.60(15) 2_665 2_665 ? N10 Na3 C6 153.40(15) . 2_665 ? C2 Na3 C6 47.59(19) 2_665 2_665 ? C2 Na3 C6 132.41(19) . 2_665 ? C3 N9 C4A 119.4(6) . . ? C3 N9 C1A 94.5(5) . . ? C4A N9 C1A 100.0(6) . . ? C3 N9 C1 115.4(4) . . ? C4A N9 C1 83.5(5) . . ? C4A N9 C3A 107.4(6) . . ? C1A N9 C3A 112.6(6) . . ? C1 N9 C3A 132.2(5) . . ? C3 N9 C4 109.7(4) . . ? C1A N9 C4 122.4(5) . . ? C1 N9 C4 106.1(3) . . ? C3A N9 C4 93.1(4) . . ? C3 N9 Na3 104.2(3) . . ? C4A N9 Na3 127.1(5) . . ? C1A N9 Na3 105.1(4) . . ? C1 N9 Na3 104.4(3) . . ? C3A N9 Na3 104.6(4) . . ? C4 N9 Na3 117.2(3) . . ? C6 N10 C5 109.8(7) . . ? C6 N10 C2A 100.6(6) . . ? C5 N10 C2A 113.4(7) . . ? C6 N10 C5A 117.6(9) . . ? C2A N10 C5A 108.2(9) . . ? C5 N10 C6A 100.1(7) . . ? C2A N10 C6A 99.3(7) . . ? C5A N10 C6A 107.5(10) . . ? C6 N10 C2 117.6(5) . . ? C5 N10 C2 110.0(6) . . ? C5A N10 C2 103.1(9) . . ? C6A N10 C2 117.3(7) . . ? C6 N10 Na3 102.9(4) . . ? C5 N10 Na3 116.3(5) . . ? C2A N10 Na3 112.1(3) . . ? C5A N10 Na3 114.8(8) . . ? C6A N10 Na3 113.8(6) . . ? C2 N10 Na3 100.1(3) . . ? N12 Na4 N12 180.00(8) . 2_476 ? N12 Na4 N11 104.79(8) . 2_476 ? N12 Na4 N11 75.21(8) 2_476 2_476 ? N12 Na4 N11 75.21(8) . . ? N12 Na4 N11 104.79(8) 2_476 . ? N11 Na4 N11 180.000(1) 2_476 . ? C93 N11 C90A 85.6(5) . . ? C93 N11 C92 111.5(7) . . ? C90A N11 C92 125.4(7) . . ? C93 N11 C92A 116.3(7) . . ? C90A N11 C92A 115.1(7) . . ? C90A N11 C93A 107.5(5) . . ? C92 N11 C93A 97.8(7) . . ? C92A N11 C93A 105.5(7) . . ? C93 N11 C90 108.1(5) . . ? C92 N11 C90 107.1(6) . . ? C92A N11 C90 96.3(6) . . ? C93A N11 C90 129.7(5) . . ? C93 N11 Na4 112.7(4) . . ? C90A N11 Na4 105.2(4) . . ? C92 N11 Na4 113.5(6) . . ? C92A N11 Na4 117.2(6) . . ? C93A N11 Na4 105.5(4) . . ? C90 N11 Na4 103.4(3) . . ? C94A N12 C94 122.1(5) . . ? C94A N12 C91 80.9(4) . . ? C94 N12 C91 110.5(4) . . ? C94A N12 C95A 109.4(5) . . ? C91 N12 C95A 134.9(4) . . ? C94A N12 C91A 113.8(5) . . ? C94 N12 C91A 78.1(4) . . ? C95A N12 C91A 104.6(4) . . ? C94 N12 C95 108.5(4) . . ? C91 N12 C95 106.2(4) . . ? C95A N12 C95 88.8(4) . . ? C91A N12 C95 136.0(5) . . ? C94A N12 Na4 121.4(4) . . ? C94 N12 Na4 110.1(3) . . ? C91 N12 Na4 105.1(3) . . ? C95A N12 Na4 105.5(3) . . ? C91A N12 Na4 100.5(4) . . ? C95 N12 Na4 116.2(3) . . ? C120 Zn3 C130 128.94(13) . . ? C120 Zn3 N13 111.89(10) . . ? C130 Zn3 N13 117.48(12) . . ? C100 Zn4 C110 128.64(11) . . ? C100 Zn4 N13 116.62(9) . . ? C110 Zn4 N13 113.02(10) . . ? C101 C100 C102 108.7(2) . . ? C101 C100 C103 106.7(2) . . ? C102 C100 C103 107.5(2) . . ? C101 C100 Zn4 114.8(2) . . ? C102 C100 Zn4 108.16(19) . . ? C103 C100 Zn4 110.75(18) . . ? C100 C101 H10D 109.5 . . ? C100 C101 H10E 109.5 . . ? H10D C101 H10E 109.5 . . ? C100 C101 H10F 109.5 . . ? H10D C101 H10F 109.5 . . ? H10E C101 H10F 109.5 . . ? C100 C102 H10G 109.5 . . ? C100 C102 H10H 109.5 . . ? H10G C102 H10H 109.5 . . ? C100 C102 H10I 109.5 . . ? H10G C102 H10I 109.5 . . ? H10H C102 H10I 109.5 . . ? C100 C103 H10J 109.5 . . ? C100 C103 H10K 109.5 . . ? H10J C103 H10K 109.5 . . ? C100 C103 H10L 109.5 . . ? H10J C103 H10L 109.5 . . ? H10K C103 H10L 109.5 . . ? C112 C110 C113 107.8(3) . . ? C112 C110 C111 107.1(2) . . ? C113 C110 C111 108.2(3) . . ? C112 C110 Zn4 107.2(2) . . ? C113 C110 Zn4 111.92(19) . . ? C111 C110 Zn4 114.37(18) . . ? C110 C111 H11D 109.5 . . ? C110 C111 H11E 109.5 . . ? H11D C111 H11E 109.5 . . ? C110 C111 H11F 109.5 . . ? H11D C111 H11F 109.5 . . ? H11E C111 H11F 109.5 . . ? C110 C112 H11G 109.5 . . ? C110 C112 H11H 109.5 . . ? H11G C112 H11H 109.5 . . ? C110 C112 H11I 109.5 . . ? H11G C112 H11I 109.5 . . ? H11H C112 H11I 109.5 . . ? C110 C113 H11J 109.5 . . ? C110 C113 H11K 109.5 . . ? H11J C113 H11K 109.5 . . ? C110 C113 H11L 109.5 . . ? H11J C113 H11L 109.5 . . ? H11K C113 H11L 109.5 . . ? C122 C120 C123 107.7(3) . . ? C122 C120 C121 107.4(2) . . ? C123 C120 C121 107.8(2) . . ? C122 C120 Zn3 111.7(2) . . ? C123 C120 Zn3 107.28(19) . . ? C121 C120 Zn3 114.7(2) . . ? C120 C121 H12A 109.5 . . ? C120 C121 H12B 109.5 . . ? H12A C121 H12B 109.5 . . ? C120 C121 H12C 109.5 . . ? H12A C121 H12C 109.5 . . ? H12B C121 H12C 109.5 . . ? C120 C122 H12D 109.5 . . ? C120 C122 H12E 109.5 . . ? H12D C122 H12E 109.5 . . ? C120 C122 H12F 109.5 . . ? H12D C122 H12F 109.5 . . ? H12E C122 H12F 109.5 . . ? C120 C123 H12G 109.5 . . ? C120 C123 H12H 109.5 . . ? H12G C123 H12H 109.5 . . ? C120 C123 H12I 109.5 . . ? H12G C123 H12I 109.5 . . ? H12H C123 H12I 109.5 . . ? C132 C130 C131 108.0(3) . . ? C132 C130 C133 108.2(3) . . ? C131 C130 C133 108.6(3) . . ? C132 C130 Zn3 110.2(2) . . ? C131 C130 Zn3 115.2(2) . . ? C133 C130 Zn3 106.49(19) . . ? C130 C131 H13A 109.5 . . ? C130 C131 H13B 109.5 . . ? H13A C131 H13B 109.5 . . ? C130 C131 H13C 109.5 . . ? H13A C131 H13C 109.5 . . ? H13B C131 H13C 109.5 . . ? C130 C132 H13D 109.5 . . ? C130 C132 H13E 109.5 . . ? H13D C132 H13E 109.5 . . ? C130 C132 H13F 109.5 . . ? H13D C132 H13F 109.5 . . ? H13E C132 H13F 109.5 . . ? C130 C133 H13G 109.5 . . ? C130 C133 H13H 109.5 . . ? H13G C133 H13H 109.5 . . ? C130 C133 H13I 109.5 . . ? H13G C133 H13I 109.5 . . ? H13H C133 H13I 109.5 . . ? C140 N13 C141 107.6(2) . . ? C140 N13 Zn3 107.73(18) . . ? C141 N13 Zn3 116.36(17) . . ? C140 N13 Zn4 116.50(17) . . ? C141 N13 Zn4 105.35(17) . . ? Zn3 N13 Zn4 103.67(9) . . ? N13 C140 H14E 109.5 . . ? N13 C140 H14F 109.5 . . ? H14E C140 H14F 109.5 . . ? N13 C140 H14G 109.5 . . ? H14E C140 H14G 109.5 . . ? H14F C140 H14G 109.5 . . ? N13 C141 H14B 109.5 . . ? N13 C141 H14C 109.5 . . ? H14B C141 H14C 109.5 . . ? N13 C141 H14D 109.5 . . ? H14B C141 H14D 109.5 . . ? H14C C141 H14D 109.5 . . ? N9 C1 C2 103.8(4) . . ? N9 C1 H1A 111.0 . . ? C2 C1 H1A 111.0 . . ? N9 C1 H1B 111.0 . . ? C2 C1 H1B 111.0 . . ? H1A C1 H1B 109.0 . . ? C31 C30 N3 116.9(5) . . ? C31 C30 H30A 108.1 . . ? N3 C30 H30A 108.1 . . ? C31 C30 H30B 108.1 . . ? N3 C30 H30B 108.1 . . ? H30A C30 H30B 107.3 . . ? N4 C31 C30 110.0(5) . . ? N4 C31 H31A 109.7 . . ? C30 C31 H31A 109.7 . . ? N4 C31 H31B 109.7 . . ? C30 C31 H31B 109.7 . . ? H31A C31 H31B 108.2 . . ? N3 C32 H32A 109.5 . . ? N3 C32 H32B 109.5 . . ? N3 C32 H32C 109.5 . . ? N3 C33 H33A 109.5 . . ? N3 C33 H33B 109.5 . . ? N3 C33 H33C 109.5 . . ? N4 C34 H34A 109.5 . . ? N4 C34 H34B 109.5 . . ? N4 C34 H34C 109.5 . . ? N4 C34 H34D 117.6 . . ? H34B C34 H34D 89.3 . . ? H34C C34 H34D 119.2 . . ? N4 C34 H34E 91.2 . . ? H34A C34 H34E 112.1 . . ? H34C C34 H34E 123.2 . . ? H34D C34 H34E 92.8 . . ? N4 C34 H34F 111.3 . . ? H34A C34 H34F 133.4 . . ? H34B C34 H34F 77.0 . . ? H34D C34 H34F 131.0 . . ? H34E C34 H34F 88.8 . . ? N4 C35 H35A 109.5 . . ? N4 C35 H35B 109.5 . . ? N4 C35 H35C 109.5 . . ? N11 C90 C91 111.8(4) . . ? N11 C90 H90A 109.2 . . ? C91 C90 H90A 109.2 . . ? N11 C90 H90B 109.2 . . ? C91 C90 H90B 109.2 . . ? H90A C90 H90B 107.9 . . ? N12 C91 C90 108.4(5) . . ? N12 C91 H91A 110.0 . . ? C90 C91 H91A 110.0 . . ? N12 C91 H91B 110.0 . . ? C90 C91 H91B 110.0 . . ? H91A C91 H91B 108.4 . . ? N11 C92 H92A 109.5 . . ? N11 C92 H92B 109.5 . . ? N11 C92 H92C 109.5 . . ? N11 C93 H93A 109.5 . . ? N11 C93 H93B 109.5 . . ? N11 C93 H93C 109.5 . . ? N12 C94 H94A 109.5 . . ? N12 C94 H94B 109.5 . . ? N12 C94 H94C 109.5 . . ? N12 C95 H95A 109.5 . . ? N12 C95 H95B 109.5 . . ? N12 C95 H95C 109.5 . . ? N10 C2 C1 111.6(5) . . ? N10 C2 Na3 51.4(2) . . ? C1 C2 Na3 77.8(3) . . ? N10 C2 H2A 109.3 . . ? C1 C2 H2A 109.3 . . ? Na3 C2 H2A 159.9 . . ? N10 C2 H2B 109.3 . . ? C1 C2 H2B 109.3 . . ? Na3 C2 H2B 86.3 . . ? H2A C2 H2B 108.0 . . ? N9 C3 H3A 109.5 . . ? N9 C3 H3B 109.5 . . ? N9 C3 H3C 109.5 . . ? N9 C4 H4A 109.5 . . ? N9 C4 H4B 109.5 . . ? N9 C4 H4C 109.5 . . ? N10 C5 H5A 109.5 . . ? N10 C5 H5B 109.5 . . ? N10 C5 H5C 109.5 . . ? N10 C6 H6A 109.5 . . ? N10 C6 H6B 109.5 . . ? N10 C6 H6C 109.5 . . ? N7 C70 C71 107.6(5) . . ? N7 C70 Na2 50.1(2) . . ? C71 C70 Na2 82.7(3) . . ? N7 C70 H70A 110.2 . . ? C71 C70 H70A 110.2 . . ? Na2 C70 H70A 160.0 . . ? N7 C70 H70B 110.2 . . ? C71 C70 H70B 110.2 . . ? Na2 C70 H70B 79.7 . . ? H70A C70 H70B 108.5 . . ? C70 C71 N8 115.1(4) . . ? C70 C71 H71A 108.5 . . ? N8 C71 H71A 108.5 . . ? C70 C71 H71B 108.5 . . ? N8 C71 H71B 108.5 . . ? H71A C71 H71B 107.5 . . ? N7 C72 H72A 109.5 . . ? N7 C72 H72B 109.5 . . ? N7 C72 H72C 109.5 . . ? N7 C73 H73A 109.5 . . ? N7 C73 H73B 109.5 . . ? N7 C73 H73C 109.5 . . ? N8 C74 H74A 109.5 . . ? N8 C74 H74B 109.5 . . ? N8 C74 H74C 109.5 . . ? N8 C75 H75A 109.5 . . ? N8 C75 H75B 109.5 . . ? N8 C75 H75C 109.5 . . ? N3 C30A C31A 112.7(6) . . ? N3 C30A H30C 109.1 . . ? C31A C30A H30C 109.1 . . ? N3 C30A H30D 109.1 . . ? C31A C30A H30D 109.1 . . ? H30C C30A H30D 107.8 . . ? C30A C31A N4 116.5(5) . . ? C30A C31A H31C 108.2 . . ? N4 C31A H31C 108.2 . . ? C30A C31A H31D 108.2 . . ? N4 C31A H31D 108.2 . . ? H31C C31A H31D 107.3 . . ? N3 C32A H32D 109.5 . . ? N3 C32A H32E 109.5 . . ? H32D C32A H32E 109.5 . . ? N3 C32A H32F 109.5 . . ? H32D C32A H32F 109.5 . . ? H32E C32A H32F 109.5 . . ? N3 C33A H33D 109.5 . . ? N3 C33A H33E 109.5 . . ? H33D C33A H33E 109.5 . . ? N3 C33A H33F 109.5 . . ? H33D C33A H33F 109.5 . . ? H33E C33A H33F 109.5 . . ? N4 C34A Na1 50.6(3) . . ? N4 C34A H34D 109.3 . . ? Na1 C34A H34D 159.5 . . ? N4 C34A H34E 109.6 . . ? Na1 C34A H34E 84.6 . . ? H34D C34A H34E 109.5 . . ? N4 C34A H34F 109.4 . . ? Na1 C34A H34F 78.1 . . ? H34D C34A H34F 109.5 . . ? H34E C34A H34F 109.5 . . ? N4 C35A H35D 109.5 . . ? N4 C35A H35E 109.5 . . ? H35D C35A H35E 109.5 . . ? N4 C35A H35F 109.5 . . ? H35D C35A H35F 109.5 . . ? H35E C35A H35F 109.5 . . ? N11 C90A C91A 111.4(6) . . ? N11 C90A H90C 109.3 . . ? C91A C90A H90C 109.3 . . ? N11 C90A H90D 109.3 . . ? C91A C90A H90D 109.3 . . ? H90C C90A H90D 108.0 . . ? C90A C91A N12 115.3(6) . . ? C90A C91A H91C 108.4 . . ? N12 C91A H91C 108.4 . . ? C90A C91A H91D 108.4 . . ? N12 C91A H91D 108.4 . . ? H91C C91A H91D 107.5 . . ? N11 C92A H92D 109.5 . . ? N11 C92A H92E 109.5 . . ? H92D C92A H92E 109.5 . . ? N11 C92A H92F 109.5 . . ? H92D C92A H92F 109.5 . . ? H92E C92A H92F 109.5 . . ? N12 C95A H95D 109.5 . . ? N12 C95A H95E 109.5 . . ? H95D C95A H95E 109.5 . . ? N12 C95A H95F 109.5 . . ? H95D C95A H95F 109.5 . . ? H95E C95A H95F 109.5 . . ? N12 C94A H94D 109.5 . . ? N12 C94A H94E 109.5 . . ? H94D C94A H94E 109.5 . . ? N12 C94A H94F 109.5 . . ? H94D C94A H94F 109.5 . . ? H94E C94A H94F 109.5 . . ? N11 C93A H93D 109.5 . . ? N11 C93A H93E 109.5 . . ? H93D C93A H93E 109.5 . . ? N11 C93A H93F 109.5 . . ? H93D C93A H93F 109.5 . . ? H93E C93A H93F 109.5 . . ? N9 C1A C2A 132.0(8) . . ? N9 C1A H1X 104.3 . . ? C2A C1A H1X 104.3 . . ? N9 C1A H1Z 104.3 . . ? C2A C1A H1Z 104.3 . . ? H1X C1A H1Z 105.6 . . ? C1A C2A N10 114.9(7) . . ? C1A C2A H2A1 108.5 . . ? N10 C2A H2A1 108.5 . . ? C1A C2A H2A2 108.5 . . ? N10 C2A H2A2 108.5 . . ? H2A1 C2A H2A2 107.5 . . ? N9 C3A H3A1 109.5 . . ? N9 C3A H3A2 109.5 . . ? H3A1 C3A H3A2 109.5 . . ? N9 C3A H3A3 109.5 . . ? H3A1 C3A H3A3 109.5 . . ? H3A2 C3A H3A3 109.5 . . ? N9 C4A H4A1 109.5 . . ? N9 C4A H4A2 109.5 . . ? H4A1 C4A H4A2 109.5 . . ? N9 C4A H4A3 109.5 . . ? H4A1 C4A H4A3 109.5 . . ? H4A2 C4A H4A3 109.5 . . ? N10 C5A H5A1 109.5 . . ? N10 C5A H5A2 109.5 . . ? H5A1 C5A H5A2 109.5 . . ? N10 C5A H5A3 109.5 . . ? H5A1 C5A H5A3 109.5 . . ? H5A2 C5A H5A3 109.5 . . ? N10 C6A H6A1 109.5 . . ? N10 C6A H6A2 109.5 . . ? H6A1 C6A H6A2 109.5 . . ? N10 C6A H6A3 109.5 . . ? H6A1 C6A H6A3 109.5 . . ? H6A2 C6A H6A3 109.5 . . ? C71A C70A N7 117.6(5) . . ? C71A C70A Na2 82.4(4) . . ? N7 C70A Na2 51.0(2) . . ? C71A C70A H70C 107.9 . . ? N7 C70A H70C 107.9 . . ? Na2 C70A H70C 86.8 . . ? C71A C70A H70D 107.9 . . ? N7 C70A H70D 107.9 . . ? Na2 C70A H70D 158.3 . . ? H70C C70A H70D 107.2 . . ? N8 C71A C70A 107.7(5) . . ? N8 C71A H71C 110.2 . . ? C70A C71A H71C 110.2 . . ? N8 C71A H71D 110.2 . . ? C70A C71A H71D 110.2 . . ? H71C C71A H71D 108.5 . . ? N7 C72A H72D 109.5 . . ? N7 C72A H72E 109.5 . . ? H72D C72A H72E 109.5 . . ? N7 C72A H72F 109.5 . . ? H72D C72A H72F 109.5 . . ? H72E C72A H72F 109.5 . . ? N7 C73A H73D 109.5 . . ? N7 C73A H73E 109.5 . . ? H73D C73A H73E 109.5 . . ? N7 C73A H73F 109.5 . . ? H73D C73A H73F 109.5 . . ? H73E C73A H73F 109.5 . . ? N8 C74A H74D 109.5 . . ? N8 C74A H74E 109.5 . . ? H74D C74A H74E 109.5 . . ? N8 C74A H74F 109.5 . . ? H74D C74A H74F 109.5 . . ? H74E C74A H74F 109.5 . . ? N8 C75A H75D 109.5 . . ? N8 C75A H75E 109.5 . . ? H75D C75A H75E 109.5 . . ? N8 C75A H75F 109.5 . . ? H75D C75A H75F 109.5 . . ? H75E C75A H75F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C13 Zn1 C40 C43 -49.5(3) . . . . ? C23 Zn1 C40 C43 129.1(2) . . . . ? C13 Zn1 C40 C41 71.6(2) . . . . ? C23 Zn1 C40 C41 -109.8(2) . . . . ? C13 Zn1 C40 C42 -170.37(19) . . . . ? C23 Zn1 C40 C42 8.3(2) . . . . ? C10 N1 C12 C17 -121.5(3) . . . . ? C11 N1 C12 C17 6.1(4) . . . . ? Na1 N1 C12 C17 119.5(3) . . . . ? C10 N1 C12 C13 62.6(3) . . . . ? C11 N1 C12 C13 -169.9(2) . . . . ? Na1 N1 C12 C13 -56.4(2) . . . . ? C10 N1 C12 Na1 119.0(2) . . . . ? C11 N1 C12 Na1 -113.5(2) . . . . ? C17 C12 C13 C14 -1.0(4) . . . . ? N1 C12 C13 C14 175.0(2) . . . . ? Na1 C12 C13 C14 121.4(2) . . . . ? C17 C12 C13 Zn1 176.9(2) . . . . ? N1 C12 C13 Zn1 -7.2(4) . . . . ? Na1 C12 C13 Zn1 -60.7(2) . . . . ? C17 C12 C13 Na1 -122.4(3) . . . . ? N1 C12 C13 Na1 53.6(2) . . . . ? C40 Zn1 C13 C14 53.4(2) . . . . ? C23 Zn1 C13 C14 -125.1(2) . . . . ? Na1 Zn1 C13 C14 -120.8(2) . . . . ? C40 Zn1 C13 C12 -124.4(2) . . . . ? C23 Zn1 C13 C12 57.1(3) . . . . ? Na1 Zn1 C13 C12 61.4(2) . . . . ? C40 Zn1 C13 Na1 174.19(9) . . . . ? C23 Zn1 C13 Na1 -4.35(13) . . . . ? C12 C13 C14 C15 -0.7(4) . . . . ? Zn1 C13 C14 C15 -178.8(2) . . . . ? Na1 C13 C14 C15 90.2(3) . . . . ? C13 C14 C15 C16 1.7(5) . . . . ? C14 C15 C16 C17 -0.9(4) . . . . ? C15 C16 C17 C12 -0.7(4) . . . . ? C13 C12 C17 C16 1.7(4) . . . . ? N1 C12 C17 C16 -174.0(2) . . . . ? Na1 C12 C17 C16 -90.3(3) . . . . ? C20 N2 C22 C27 -128.6(3) . . . . ? C21 N2 C22 C27 0.4(4) . . . . ? Na1 N2 C22 C27 123.8(2) . . . . ? C20 N2 C22 C23 55.7(3) . . . . ? C21 N2 C22 C23 -175.3(2) . . . . ? Na1 N2 C22 C23 -52.0(2) . . . . ? C20 N2 C22 Na1 107.6(2) . . . . ? C21 N2 C22 Na1 -123.4(2) . . . . ? C27 C22 C23 C24 -0.8(4) . . . . ? N2 C22 C23 C24 174.8(2) . . . . ? Na1 C22 C23 C24 119.3(2) . . . . ? C27 C22 C23 Zn1 169.0(2) . . . . ? N2 C22 C23 Zn1 -15.3(4) . . . . ? Na1 C22 C23 Zn1 -70.92(19) . . . . ? C27 C22 C23 Na1 -120.1(2) . . . . ? N2 C22 C23 Na1 55.6(2) . . . . ? C13 Zn1 C23 C22 78.0(3) . . . . ? C40 Zn1 C23 C22 -100.6(2) . . . . ? Na1 Zn1 C23 C22 73.5(2) . . . . ? C13 Zn1 C23 C24 -112.3(2) . . . . ? C40 Zn1 C23 C24 69.1(2) . . . . ? Na1 Zn1 C23 C24 -116.8(2) . . . . ? C13 Zn1 C23 Na1 4.51(13) . . . . ? C40 Zn1 C23 Na1 -174.10(9) . . . . ? C22 C23 C24 C25 -0.6(4) . . . . ? Zn1 C23 C24 C25 -171.7(2) . . . . ? Na1 C23 C24 C25 96.9(3) . . . . ? C23 C24 C25 C26 1.4(5) . . . . ? C24 C25 C26 C27 -0.8(5) . . . . ? C25 C26 C27 C22 -0.5(4) . . . . ? C23 C22 C27 C26 1.4(4) . . . . ? N2 C22 C27 C26 -174.2(2) . . . . ? Na1 C22 C27 C26 -81.9(3) . . . . ? C22 C23 Na1 N4 68.54(18) . . . . ? C24 C23 Na1 N4 -46.6(3) . . . . ? Zn1 C23 Na1 N4 -160.50(9) . . . . ? C22 C23 Na1 N3 -27.7(3) . . . . ? C24 C23 Na1 N3 -142.9(2) . . . . ? Zn1 C23 Na1 N3 103.26(19) . . . . ? C22 C23 Na1 N1 174.75(17) . . . . ? C24 C23 Na1 N1 59.6(3) . . . . ? Zn1 C23 Na1 N1 -54.30(9) . . . . ? C22 C23 Na1 C13 -133.71(17) . . . . ? C24 C23 Na1 C13 111.1(3) . . . . ? Zn1 C23 Na1 C13 -2.76(8) . . . . ? C22 C23 Na1 C12 -155.44(16) . . . . ? C24 C23 Na1 C12 89.4(3) . . . . ? Zn1 C23 Na1 C12 -24.48(10) . . . . ? C22 C23 Na1 N2 -27.60(15) . . . . ? C24 C23 Na1 N2 -142.8(3) . . . . ? Zn1 C23 Na1 N2 103.36(11) . . . . ? C24 C23 Na1 C22 -115.2(3) . . . . ? Zn1 C23 Na1 C22 131.0(2) . . . . ? C22 C23 Na1 Zn1 -131.0(2) . . . . ? C24 C23 Na1 Zn1 113.9(3) . . . . ? C22 C23 Na1 C34A 56.1(2) . . . . ? C24 C23 Na1 C34A -59.1(3) . . . . ? Zn1 C23 Na1 C34A -173.0(2) . . . . ? C12 N1 Na1 N4 -141.39(15) . . . . ? C10 N1 Na1 N4 104.96(19) . . . . ? C11 N1 Na1 N4 -26.6(2) . . . . ? C12 N1 Na1 N3 -63.05(16) . . . . ? C10 N1 Na1 N3 -176.70(18) . . . . ? C11 N1 Na1 N3 51.8(2) . . . . ? C12 N1 Na1 C23 103.90(15) . . . . ? C10 N1 Na1 C23 -9.8(2) . . . . ? C11 N1 Na1 C23 -141.3(2) . . . . ? C12 N1 Na1 C13 28.04(14) . . . . ? C10 N1 Na1 C13 -85.6(2) . . . . ? C11 N1 Na1 C13 142.9(2) . . . . ? C10 N1 Na1 C12 -113.7(2) . . . . ? C11 N1 Na1 C12 114.8(3) . . . . ? C12 N1 Na1 N2 75.03(19) . . . . ? C10 N1 Na1 N2 -38.6(3) . . . . ? C11 N1 Na1 N2 -170.13(18) . . . . ? C12 N1 Na1 C22 106.95(16) . . . . ? C10 N1 Na1 C22 -6.7(2) . . . . ? C11 N1 Na1 C22 -138.21(19) . . . . ? C12 N1 Na1 Zn1 69.33(14) . . . . ? C10 N1 Na1 Zn1 -44.32(18) . . . . ? C11 N1 Na1 Zn1 -175.8(2) . . . . ? C12 N1 Na1 C34A -164.6(2) . . . . ? C10 N1 Na1 C34A 81.7(3) . . . . ? C11 N1 Na1 C34A -49.8(3) . . . . ? C14 C13 Na1 N4 -116.2(3) . . . . ? C12 C13 Na1 N4 -4.8(3) . . . . ? Zn1 C13 Na1 N4 129.65(19) . . . . ? C14 C13 Na1 N3 -30.6(2) . . . . ? C12 C13 Na1 N3 80.69(16) . . . . ? Zn1 C13 Na1 N3 -144.81(8) . . . . ? C14 C13 Na1 C23 117.0(2) . . . . ? C12 C13 Na1 C23 -131.69(17) . . . . ? Zn1 C13 Na1 C23 2.81(8) . . . . ? C14 C13 Na1 N1 -140.4(3) . . . . ? C12 C13 Na1 N1 -29.05(14) . . . . ? Zn1 C13 Na1 N1 105.45(10) . . . . ? C14 C13 Na1 C12 -111.3(3) . . . . ? Zn1 C13 Na1 C12 134.50(18) . . . . ? C14 C13 Na1 N2 67.0(2) . . . . ? C12 C13 Na1 N2 178.29(16) . . . . ? Zn1 C13 Na1 N2 -47.21(8) . . . . ? C14 C13 Na1 C22 96.0(2) . . . . ? C12 C13 Na1 C22 -152.63(16) . . . . ? Zn1 C13 Na1 C22 -18.13(9) . . . . ? C14 C13 Na1 Zn1 114.2(3) . . . . ? C12 C13 Na1 Zn1 -134.50(18) . . . . ? C14 C13 Na1 C34A 163.9(7) . . . . ? C12 C13 Na1 C34A -84.8(7) . . . . ? Zn1 C13 Na1 C34A 49.7(7) . . . . ? C17 C12 Na1 N4 -65.0(3) . . . . ? C13 C12 Na1 N4 177.42(15) . . . . ? N1 C12 Na1 N4 48.04(18) . . . . ? C17 C12 Na1 N3 12.0(3) . . . . ? C13 C12 Na1 N3 -105.61(16) . . . . ? N1 C12 Na1 N3 125.02(15) . . . . ? C17 C12 Na1 C23 166.5(2) . . . . ? C13 C12 Na1 C23 48.93(17) . . . . ? N1 C12 Na1 C23 -80.45(15) . . . . ? C17 C12 Na1 N1 -113.0(3) . . . . ? C13 C12 Na1 N1 129.4(2) . . . . ? C17 C12 Na1 C13 117.6(3) . . . . ? N1 C12 Na1 C13 -129.4(2) . . . . ? C17 C12 Na1 N2 115.5(2) . . . . ? C13 C12 Na1 N2 -2.11(19) . . . . ? N1 C12 Na1 N2 -131.49(14) . . . . ? C17 C12 Na1 C22 151.9(2) . . . . ? C13 C12 Na1 C22 34.33(19) . . . . ? N1 C12 Na1 C22 -95.05(16) . . . . ? C17 C12 Na1 Zn1 148.7(3) . . . . ? C13 C12 Na1 Zn1 31.10(14) . . . . ? N1 C12 Na1 Zn1 -98.28(14) . . . . ? C17 C12 Na1 C34A -87.7(4) . . . . ? C13 C12 Na1 C34A 154.7(3) . . . . ? N1 C12 Na1 C34A 25.4(4) . . . . ? C22 N2 Na1 N4 -77.43(17) . . . . ? C20 N2 Na1 N4 170.23(17) . . . . ? C21 N2 Na1 N4 35.4(2) . . . . ? C22 N2 Na1 N3 -152.51(17) . . . . ? C20 N2 Na1 N3 95.15(18) . . . . ? C21 N2 Na1 N3 -39.7(2) . . . . ? C22 N2 Na1 C23 27.54(16) . . . . ? C20 N2 Na1 C23 -84.80(19) . . . . ? C21 N2 Na1 C23 140.4(3) . . . . ? C22 N2 Na1 N1 65.0(2) . . . . ? C20 N2 Na1 N1 -47.3(2) . . . . ? C21 N2 Na1 N1 177.8(2) . . . . ? C22 N2 Na1 C13 101.12(17) . . . . ? C20 N2 Na1 C13 -11.22(18) . . . . ? C21 N2 Na1 C13 -146.0(2) . . . . ? C22 N2 Na1 C12 102.16(18) . . . . ? C20 N2 Na1 C12 -10.2(2) . . . . ? C21 N2 Na1 C12 -145.0(2) . . . . ? C20 N2 Na1 C22 -112.3(2) . . . . ? C21 N2 Na1 C22 112.8(3) . . . . ? C22 N2 Na1 Zn1 70.73(15) . . . . ? C20 N2 Na1 Zn1 -41.61(16) . . . . ? C21 N2 Na1 Zn1 -176.4(2) . . . . ? C22 N2 Na1 C34A -65.4(2) . . . . ? C20 N2 Na1 C34A -177.8(3) . . . . ? C21 N2 Na1 C34A 47.4(3) . . . . ? C27 C22 Na1 N4 -6.1(3) . . . . ? C23 C22 Na1 N4 -119.33(17) . . . . ? N2 C22 Na1 N4 109.77(16) . . . . ? C27 C22 Na1 N3 -83.6(3) . . . . ? C23 C22 Na1 N3 163.15(17) . . . . ? N2 C22 Na1 N3 32.26(19) . . . . ? C27 C22 Na1 C23 113.2(3) . . . . ? N2 C22 Na1 C23 -130.9(3) . . . . ? C27 C22 Na1 N1 106.9(3) . . . . ? C23 C22 Na1 N1 -6.3(2) . . . . ? N2 C22 Na1 N1 -137.20(15) . . . . ? C27 C22 Na1 C13 160.2(3) . . . . ? C23 C22 Na1 C13 47.00(18) . . . . ? N2 C22 Na1 C13 -83.89(16) . . . . ? C27 C22 Na1 C12 144.0(3) . . . . ? C23 C22 Na1 C12 30.7(2) . . . . ? N2 C22 Na1 C12 -100.17(17) . . . . ? C27 C22 Na1 N2 -115.9(3) . . . . ? C23 C22 Na1 N2 130.9(3) . . . . ? C27 C22 Na1 Zn1 147.2(3) . . . . ? C23 C22 Na1 Zn1 33.97(15) . . . . ? N2 C22 Na1 Zn1 -96.93(16) . . . . ? C27 C22 Na1 C34A -6.8(3) . . . . ? C23 C22 Na1 C34A -120.0(3) . . . . ? N2 C22 Na1 C34A 109.1(3) . . . . ? C13 Zn1 Na1 N4 -137.91(17) . . . . ? C23 Zn1 Na1 N4 37.88(17) . . . . ? C13 Zn1 Na1 N3 52.47(13) . . . . ? C23 Zn1 Na1 N3 -131.73(14) . . . . ? C13 Zn1 Na1 C23 -175.79(12) . . . . ? C13 Zn1 Na1 N1 -54.39(10) . . . . ? C23 Zn1 Na1 N1 121.41(11) . . . . ? C23 Zn1 Na1 C13 175.79(12) . . . . ? C13 Zn1 Na1 C12 -22.76(10) . . . . ? C23 Zn1 Na1 C12 153.03(11) . . . . ? C13 Zn1 Na1 N2 129.38(10) . . . . ? C23 Zn1 Na1 N2 -54.83(10) . . . . ? C13 Zn1 Na1 C22 160.12(10) . . . . ? C23 Zn1 Na1 C22 -24.09(10) . . . . ? C13 Zn1 Na1 C34A -166.6(3) . . . . ? C23 Zn1 Na1 C34A 9.2(3) . . . . ? N4 Na1 N3 C30A -30.4(3) . . . . ? C23 Na1 N3 C30A 77.3(4) . . . . ? N1 Na1 N3 C30A -127.5(3) . . . . ? C13 Na1 N3 C30A 176.5(3) . . . . ? C12 Na1 N3 C30A -154.5(3) . . . . ? N2 Na1 N3 C30A 77.2(3) . . . . ? C22 Na1 N3 C30A 62.1(3) . . . . ? Zn1 Na1 N3 C30A 144.2(3) . . . . ? C34A Na1 N3 C30A -6.9(4) . . . . ? N4 Na1 N3 C32 112.7(5) . . . . ? C23 Na1 N3 C32 -139.6(5) . . . . ? N1 Na1 N3 C32 15.6(5) . . . . ? C13 Na1 N3 C32 -40.4(5) . . . . ? C12 Na1 N3 C32 -11.4(5) . . . . ? N2 Na1 N3 C32 -139.7(5) . . . . ? C22 Na1 N3 C32 -154.8(5) . . . . ? Zn1 Na1 N3 C32 -72.7(5) . . . . ? C34A Na1 N3 C32 136.2(5) . . . . ? N4 Na1 N3 C32A 96.4(4) . . . . ? C23 Na1 N3 C32A -155.9(4) . . . . ? N1 Na1 N3 C32A -0.7(4) . . . . ? C13 Na1 N3 C32A -56.7(4) . . . . ? C12 Na1 N3 C32A -27.6(4) . . . . ? N2 Na1 N3 C32A -156.0(4) . . . . ? C22 Na1 N3 C32A -171.0(4) . . . . ? Zn1 Na1 N3 C32A -88.9(4) . . . . ? C34A Na1 N3 C32A 120.0(4) . . . . ? N4 Na1 N3 C33 -121.5(4) . . . . ? C23 Na1 N3 C33 -13.9(5) . . . . ? N1 Na1 N3 C33 141.3(4) . . . . ? C13 Na1 N3 C33 85.3(4) . . . . ? C12 Na1 N3 C33 114.4(4) . . . . ? N2 Na1 N3 C33 -14.0(4) . . . . ? C22 Na1 N3 C33 -29.0(4) . . . . ? Zn1 Na1 N3 C33 53.1(4) . . . . ? C34A Na1 N3 C33 -98.0(4) . . . . ? N4 Na1 N3 C33A -145.7(4) . . . . ? C23 Na1 N3 C33A -38.1(4) . . . . ? N1 Na1 N3 C33A 117.2(4) . . . . ? C13 Na1 N3 C33A 61.2(4) . . . . ? C12 Na1 N3 C33A 90.2(4) . . . . ? N2 Na1 N3 C33A -38.1(4) . . . . ? C22 Na1 N3 C33A -53.2(4) . . . . ? Zn1 Na1 N3 C33A 28.9(4) . . . . ? C34A Na1 N3 C33A -122.2(4) . . . . ? N4 Na1 N3 C30 -5.8(3) . . . . ? C23 Na1 N3 C30 101.8(3) . . . . ? N1 Na1 N3 C30 -102.9(3) . . . . ? C13 Na1 N3 C30 -158.9(3) . . . . ? C12 Na1 N3 C30 -129.9(3) . . . . ? N2 Na1 N3 C30 101.8(3) . . . . ? C22 Na1 N3 C30 86.7(3) . . . . ? Zn1 Na1 N3 C30 168.8(3) . . . . ? C34A Na1 N3 C30 17.7(3) . . . . ? N3 Na1 N4 C31 -22.7(4) . . . . ? C23 Na1 N4 C31 -169.0(4) . . . . ? N1 Na1 N4 C31 89.8(4) . . . . ? C13 Na1 N4 C31 70.2(4) . . . . ? C12 Na1 N4 C31 67.3(4) . . . . ? N2 Na1 N4 C31 -113.1(4) . . . . ? C22 Na1 N4 C31 -141.8(4) . . . . ? Zn1 Na1 N4 C31 164.8(3) . . . . ? C34A Na1 N4 C31 -140.4(6) . . . . ? N3 Na1 N4 C35A -116.3(4) . . . . ? C23 Na1 N4 C35A 97.4(4) . . . . ? N1 Na1 N4 C35A -3.8(4) . . . . ? C13 Na1 N4 C35A -23.4(5) . . . . ? C12 Na1 N4 C35A -26.3(5) . . . . ? N2 Na1 N4 C35A 153.3(4) . . . . ? C22 Na1 N4 C35A 124.6(4) . . . . ? Zn1 Na1 N4 C35A 71.2(5) . . . . ? C34A Na1 N4 C35A 126.0(6) . . . . ? N3 Na1 N4 C34A 117.7(5) . . . . ? C23 Na1 N4 C34A -28.6(5) . . . . ? N1 Na1 N4 C34A -129.8(4) . . . . ? C13 Na1 N4 C34A -149.4(5) . . . . ? C12 Na1 N4 C34A -152.3(4) . . . . ? N2 Na1 N4 C34A 27.3(4) . . . . ? C22 Na1 N4 C34A -1.4(4) . . . . ? Zn1 Na1 N4 C34A -54.8(5) . . . . ? N3 Na1 N4 C34 105.0(4) . . . . ? C23 Na1 N4 C34 -41.3(4) . . . . ? N1 Na1 N4 C34 -142.4(4) . . . . ? C13 Na1 N4 C34 -162.1(4) . . . . ? C12 Na1 N4 C34 -164.9(4) . . . . ? N2 Na1 N4 C34 14.7(4) . . . . ? C22 Na1 N4 C34 -14.0(4) . . . . ? Zn1 Na1 N4 C34 -67.4(4) . . . . ? C34A Na1 N4 C34 -12.6(7) . . . . ? N3 Na1 N4 C35 -141.5(4) . . . . ? C23 Na1 N4 C35 72.2(4) . . . . ? N1 Na1 N4 C35 -28.9(4) . . . . ? C13 Na1 N4 C35 -48.6(4) . . . . ? C12 Na1 N4 C35 -51.5(4) . . . . ? N2 Na1 N4 C35 128.1(3) . . . . ? C22 Na1 N4 C35 99.4(4) . . . . ? Zn1 Na1 N4 C35 46.1(4) . . . . ? C34A Na1 N4 C35 100.8(6) . . . . ? N3 Na1 N4 C31A 4.1(3) . . . . ? C23 Na1 N4 C31A -142.2(3) . . . . ? N1 Na1 N4 C31A 116.7(3) . . . . ? C13 Na1 N4 C31A 97.0(4) . . . . ? C12 Na1 N4 C31A 94.2(3) . . . . ? N2 Na1 N4 C31A -86.2(3) . . . . ? C22 Na1 N4 C31A -115.0(3) . . . . ? Zn1 Na1 N4 C31A -168.3(3) . . . . ? C34A Na1 N4 C31A -113.5(6) . . . . ? C63 Zn2 C80 C82 26.2(2) . . . . ? C53 Zn2 C80 C82 -155.25(18) . . . . ? C63 Zn2 C80 C83 149.35(18) . . . . ? C53 Zn2 C80 C83 -32.1(2) . . . . ? C63 Zn2 C80 C81 -93.2(2) . . . . ? C53 Zn2 C80 C81 85.4(2) . . . . ? C50 N5 C52 C57 123.6(3) . . . . ? C51 N5 C52 C57 -3.0(3) . . . . ? Na2 N5 C52 C57 -124.1(2) . . . . ? C50 N5 C52 C53 -60.7(3) . . . . ? C51 N5 C52 C53 172.6(2) . . . . ? Na2 N5 C52 C53 51.5(2) . . . . ? C50 N5 C52 Na2 -112.2(2) . . . . ? C51 N5 C52 Na2 121.12(19) . . . . ? C57 C52 C53 C54 1.9(4) . . . . ? N5 C52 C53 C54 -173.7(2) . . . . ? Na2 C52 C53 C54 -118.5(2) . . . . ? C57 C52 C53 Zn2 -167.9(2) . . . . ? N5 C52 C53 Zn2 16.6(3) . . . . ? Na2 C52 C53 Zn2 71.71(18) . . . . ? C57 C52 C53 Na2 120.4(2) . . . . ? N5 C52 C53 Na2 -55.1(2) . . . . ? C80 Zn2 C53 C54 -67.4(2) . . . . ? C63 Zn2 C53 C54 111.1(2) . . . . ? Na2 Zn2 C53 C54 116.0(2) . . . . ? C80 Zn2 C53 C52 102.0(2) . . . . ? C63 Zn2 C53 C52 -79.5(2) . . . . ? Na2 Zn2 C53 C52 -74.6(2) . . . . ? C80 Zn2 C53 Na2 176.57(8) . . . . ? C63 Zn2 C53 Na2 -4.92(13) . . . . ? C52 C53 C54 C55 0.1(4) . . . . ? Zn2 C53 C54 C55 170.8(2) . . . . ? Na2 C53 C54 C55 -97.3(3) . . . . ? C53 C54 C55 C56 -1.9(4) . . . . ? C54 C55 C56 C57 1.7(4) . . . . ? C55 C56 C57 C52 0.1(4) . . . . ? C53 C52 C57 C56 -2.0(4) . . . . ? N5 C52 C57 C56 173.4(2) . . . . ? Na2 C52 C57 C56 81.3(3) . . . . ? C60 N6 C62 C67 120.4(3) . . . . ? C61 N6 C62 C67 -6.9(4) . . . . ? Na2 N6 C62 C67 -117.9(3) . . . . ? C60 N6 C62 C63 -63.7(3) . . . . ? C61 N6 C62 C63 168.9(2) . . . . ? Na2 N6 C62 C63 58.0(2) . . . . ? C60 N6 C62 Na2 -121.8(2) . . . . ? C61 N6 C62 Na2 110.9(2) . . . . ? C67 C62 C63 C64 -0.3(4) . . . . ? N6 C62 C63 C64 -176.2(2) . . . . ? Na2 C62 C63 C64 -122.2(2) . . . . ? C67 C62 C63 Zn2 -178.0(2) . . . . ? N6 C62 C63 Zn2 6.1(4) . . . . ? Na2 C62 C63 Zn2 60.05(19) . . . . ? C67 C62 C63 Na2 121.9(3) . . . . ? N6 C62 C63 Na2 -53.9(2) . . . . ? C80 Zn2 C63 C64 -54.5(3) . . . . ? C53 Zn2 C63 C64 127.0(2) . . . . ? Na2 Zn2 C63 C64 122.3(2) . . . . ? C80 Zn2 C63 C62 123.1(2) . . . . ? C53 Zn2 C63 C62 -55.3(3) . . . . ? Na2 Zn2 C63 C62 -60.1(2) . . . . ? C80 Zn2 C63 Na2 -176.83(9) . . . . ? C53 Zn2 C63 Na2 4.75(13) . . . . ? C62 C63 C64 C65 1.7(4) . . . . ? Zn2 C63 C64 C65 179.6(2) . . . . ? Na2 C63 C64 C65 -87.9(3) . . . . ? C63 C64 C65 C66 -1.5(5) . . . . ? C64 C65 C66 C67 0.0(5) . . . . ? C65 C66 C67 C62 1.3(5) . . . . ? C63 C62 C67 C66 -1.2(4) . . . . ? N6 C62 C67 C66 174.5(3) . . . . ? Na2 C62 C67 C66 92.2(3) . . . . ? C62 N6 Na2 N7 57.31(16) . . . . ? C60 N6 Na2 N7 171.6(2) . . . . ? C61 N6 Na2 N7 -58.0(2) . . . . ? C62 N6 Na2 N8 136.40(15) . . . . ? C60 N6 Na2 N8 -109.3(2) . . . . ? C61 N6 Na2 N8 21.1(2) . . . . ? C62 N6 Na2 C53 -105.67(15) . . . . ? C60 N6 Na2 C53 8.6(2) . . . . ? C61 N6 Na2 C53 139.0(2) . . . . ? C62 N6 Na2 C63 -28.51(14) . . . . ? C60 N6 Na2 C63 85.8(2) . . . . ? C61 N6 Na2 C63 -143.8(2) . . . . ? C60 N6 Na2 C62 114.3(3) . . . . ? C61 N6 Na2 C62 -115.3(3) . . . . ? C62 N6 Na2 N5 -76.26(19) . . . . ? C60 N6 Na2 N5 38.0(3) . . . . ? C61 N6 Na2 N5 168.46(18) . . . . ? C62 N6 Na2 C52 -108.06(16) . . . . ? C60 N6 Na2 C52 6.2(2) . . . . ? C61 N6 Na2 C52 136.66(19) . . . . ? C62 N6 Na2 Zn2 -70.55(14) . . . . ? C60 N6 Na2 Zn2 43.7(2) . . . . ? C61 N6 Na2 Zn2 174.2(2) . . . . ? C62 N6 Na2 C70 80.4(2) . . . . ? C60 N6 Na2 C70 -165.3(2) . . . . ? C61 N6 Na2 C70 -34.9(3) . . . . ? C62 N6 Na2 C70A 89.1(2) . . . . ? C60 N6 Na2 C70A -156.6(2) . . . . ? C61 N6 Na2 C70A -26.2(3) . . . . ? C54 C53 Na2 N7 147.5(2) . . . . ? C52 C53 Na2 N7 32.5(3) . . . . ? Zn2 C53 Na2 N7 -96.52(18) . . . . ? C54 C53 Na2 N8 48.1(3) . . . . ? C52 C53 Na2 N8 -66.91(18) . . . . ? Zn2 C53 Na2 N8 164.04(8) . . . . ? C54 C53 Na2 N6 -60.9(2) . . . . ? C52 C53 Na2 N6 -175.84(16) . . . . ? Zn2 C53 Na2 N6 55.11(9) . . . . ? C54 C53 Na2 C63 -113.0(2) . . . . ? C52 C53 Na2 C63 132.07(17) . . . . ? Zn2 C53 Na2 C63 3.02(8) . . . . ? C54 C53 Na2 C62 -90.7(2) . . . . ? C52 C53 Na2 C62 154.33(16) . . . . ? Zn2 C53 Na2 C62 25.28(10) . . . . ? C54 C53 Na2 N5 142.7(3) . . . . ? C52 C53 Na2 N5 27.72(14) . . . . ? Zn2 C53 Na2 N5 -101.33(10) . . . . ? C54 C53 Na2 C52 115.0(3) . . . . ? Zn2 C53 Na2 C52 -129.05(19) . . . . ? C54 C53 Na2 Zn2 -116.0(3) . . . . ? C52 C53 Na2 Zn2 129.05(19) . . . . ? C54 C53 Na2 C70 113.1(3) . . . . ? C52 C53 Na2 C70 -1.9(2) . . . . ? Zn2 C53 Na2 C70 -130.91(16) . . . . ? C54 C53 Na2 C70A 101.7(3) . . . . ? C52 C53 Na2 C70A -13.3(3) . . . . ? Zn2 C53 Na2 C70A -142.38(19) . . . . ? C64 C63 Na2 N7 27.1(3) . . . . ? C62 C63 Na2 N7 -83.55(17) . . . . ? Zn2 C63 Na2 N7 142.88(8) . . . . ? C64 C63 Na2 N8 104.4(3) . . . . ? C62 C63 Na2 N8 -6.3(3) . . . . ? Zn2 C63 Na2 N8 -139.85(19) . . . . ? C64 C63 Na2 N6 140.3(3) . . . . ? C62 C63 Na2 N6 29.67(15) . . . . ? Zn2 C63 Na2 N6 -103.90(10) . . . . ? C64 C63 Na2 C53 -118.9(2) . . . . ? C62 C63 Na2 C53 130.49(17) . . . . ? Zn2 C63 Na2 C53 -3.07(8) . . . . ? C64 C63 Na2 C62 110.6(3) . . . . ? Zn2 C63 Na2 C62 -133.57(19) . . . . ? C64 C63 Na2 N5 -68.4(2) . . . . ? C62 C63 Na2 N5 -179.01(16) . . . . ? Zn2 C63 Na2 N5 47.42(8) . . . . ? C64 C63 Na2 C52 -97.3(2) . . . . ? C62 C63 Na2 C52 152.01(16) . . . . ? Zn2 C63 Na2 C52 18.44(9) . . . . ? C64 C63 Na2 Zn2 -115.8(3) . . . . ? C62 C63 Na2 Zn2 133.57(19) . . . . ? C64 C63 Na2 C70 19.8(3) . . . . ? C62 C63 Na2 C70 -90.8(2) . . . . ? Zn2 C63 Na2 C70 135.63(16) . . . . ? C64 C63 Na2 C70A 30.4(3) . . . . ? C62 C63 Na2 C70A -80.2(2) . . . . ? Zn2 C63 Na2 C70A 146.21(18) . . . . ? C67 C62 Na2 N7 -17.1(3) . . . . ? C63 C62 Na2 N7 101.42(16) . . . . ? N6 C62 Na2 N7 -130.09(15) . . . . ? C67 C62 Na2 N8 58.2(3) . . . . ? C63 C62 Na2 N8 176.70(16) . . . . ? N6 C62 Na2 N8 -54.82(18) . . . . ? C67 C62 Na2 N6 113.0(3) . . . . ? C63 C62 Na2 N6 -128.5(2) . . . . ? C67 C62 Na2 C53 -168.6(3) . . . . ? C63 C62 Na2 C53 -50.16(17) . . . . ? N6 C62 Na2 C53 78.33(15) . . . . ? C67 C62 Na2 C63 -118.5(3) . . . . ? N6 C62 Na2 C63 128.5(2) . . . . ? C67 C62 Na2 N5 -117.3(3) . . . . ? C63 C62 Na2 N5 1.2(2) . . . . ? N6 C62 Na2 N5 129.69(14) . . . . ? C67 C62 Na2 C52 -153.5(2) . . . . ? C63 C62 Na2 C52 -35.0(2) . . . . ? N6 C62 Na2 C52 93.49(16) . . . . ? C67 C62 Na2 Zn2 -150.2(3) . . . . ? C63 C62 Na2 Zn2 -31.77(14) . . . . ? N6 C62 Na2 Zn2 96.71(14) . . . . ? C67 C62 Na2 C70 -9.1(3) . . . . ? C63 C62 Na2 C70 109.4(2) . . . . ? N6 C62 Na2 C70 -122.09(18) . . . . ? C67 C62 Na2 C70A 1.7(3) . . . . ? C63 C62 Na2 C70A 120.1(2) . . . . ? N6 C62 Na2 C70A -111.4(2) . . . . ? C52 N5 Na2 N7 155.09(16) . . . . ? C50 N5 Na2 N7 -94.18(19) . . . . ? C51 N5 Na2 N7 42.8(2) . . . . ? C52 N5 Na2 N8 80.81(16) . . . . ? C50 N5 Na2 N8 -168.46(18) . . . . ? C51 N5 Na2 N8 -31.5(2) . . . . ? C52 N5 Na2 N6 -65.8(2) . . . . ? C50 N5 Na2 N6 44.9(2) . . . . ? C51 N5 Na2 N6 -178.10(19) . . . . ? C52 N5 Na2 C53 -27.58(15) . . . . ? C50 N5 Na2 C53 83.14(19) . . . . ? C51 N5 Na2 C53 -139.9(2) . . . . ? C52 N5 Na2 C63 -102.47(16) . . . . ? C50 N5 Na2 C63 8.25(19) . . . . ? C51 N5 Na2 C63 145.3(2) . . . . ? C52 N5 Na2 C62 -103.06(17) . . . . ? C50 N5 Na2 C62 7.7(2) . . . . ? C51 N5 Na2 C62 144.7(2) . . . . ? C50 N5 Na2 C52 110.7(2) . . . . ? C51 N5 Na2 C52 -112.3(3) . . . . ? C52 N5 Na2 Zn2 -71.59(14) . . . . ? C50 N5 Na2 Zn2 39.13(17) . . . . ? C51 N5 Na2 Zn2 176.1(2) . . . . ? C52 N5 Na2 C70 131.07(19) . . . . ? C50 N5 Na2 C70 -118.2(2) . . . . ? C51 N5 Na2 C70 18.8(2) . . . . ? C52 N5 Na2 C70A 125.89(19) . . . . ? C50 N5 Na2 C70A -123.4(2) . . . . ? C51 N5 Na2 C70A 13.6(2) . . . . ? C57 C52 Na2 N7 86.7(3) . . . . ? C53 C52 Na2 N7 -159.81(16) . . . . ? N5 C52 Na2 N7 -29.04(18) . . . . ? C57 C52 Na2 N8 8.6(3) . . . . ? C53 C52 Na2 N8 122.05(17) . . . . ? N5 C52 Na2 N8 -107.17(15) . . . . ? C57 C52 Na2 N6 -108.6(3) . . . . ? C53 C52 Na2 N6 4.93(19) . . . . ? N5 C52 Na2 N6 135.70(15) . . . . ? C57 C52 Na2 C53 -113.5(3) . . . . ? N5 C52 Na2 C53 130.8(2) . . . . ? C57 C52 Na2 C63 -162.1(3) . . . . ? C53 C52 Na2 C63 -48.63(17) . . . . ? N5 C52 Na2 C63 82.14(16) . . . . ? C57 C52 Na2 C62 -145.5(3) . . . . ? C53 C52 Na2 C62 -32.0(2) . . . . ? N5 C52 Na2 C62 98.76(17) . . . . ? C57 C52 Na2 N5 115.7(3) . . . . ? C53 C52 Na2 N5 -130.8(2) . . . . ? C57 C52 Na2 Zn2 -148.7(3) . . . . ? C53 C52 Na2 Zn2 -35.26(15) . . . . ? N5 C52 Na2 Zn2 95.51(15) . . . . ? C57 C52 Na2 C70 65.1(3) . . . . ? C53 C52 Na2 C70 178.59(19) . . . . ? N5 C52 Na2 C70 -50.63(19) . . . . ? C57 C52 Na2 C70A 57.0(3) . . . . ? C53 C52 Na2 C70A 170.5(2) . . . . ? N5 C52 Na2 C70A -58.8(2) . . . . ? C63 Zn2 Na2 N7 -52.22(12) . . . . ? C53 Zn2 Na2 N7 132.37(13) . . . . ? C63 Zn2 Na2 N8 141.01(18) . . . . ? C53 Zn2 Na2 N8 -34.40(18) . . . . ? C63 Zn2 Na2 N6 55.45(10) . . . . ? C53 Zn2 Na2 N6 -119.96(11) . . . . ? C63 Zn2 Na2 C53 175.41(12) . . . . ? C53 Zn2 Na2 C63 -175.41(12) . . . . ? C63 Zn2 Na2 C62 23.25(10) . . . . ? C53 Zn2 Na2 C62 -152.15(11) . . . . ? C63 Zn2 Na2 N5 -128.48(10) . . . . ? C53 Zn2 Na2 N5 56.11(10) . . . . ? C63 Zn2 Na2 C52 -159.65(10) . . . . ? C53 Zn2 Na2 C52 24.94(10) . . . . ? C63 Zn2 Na2 C70 -85.4(2) . . . . ? C53 Zn2 Na2 C70 99.2(2) . . . . ? C63 Zn2 Na2 C70A -83.3(3) . . . . ? C53 Zn2 Na2 C70A 101.3(3) . . . . ? N8 Na2 N7 C70 39.2(3) . . . . ? N6 Na2 N7 C70 138.7(3) . . . . ? C53 Na2 N7 C70 -73.0(3) . . . . ? C63 Na2 N7 C70 -166.5(3) . . . . ? C62 Na2 N7 C70 164.2(3) . . . . ? N5 Na2 N7 C70 -69.2(3) . . . . ? C52 Na2 N7 C70 -55.5(3) . . . . ? Zn2 Na2 N7 C70 -134.8(3) . . . . ? C70A Na2 N7 C70 18.6(4) . . . . ? N8 Na2 N7 C73A 134.1(5) . . . . ? N6 Na2 N7 C73A -126.4(5) . . . . ? C53 Na2 N7 C73A 21.9(5) . . . . ? C63 Na2 N7 C73A -71.6(5) . . . . ? C62 Na2 N7 C73A -100.9(5) . . . . ? N5 Na2 N7 C73A 25.7(5) . . . . ? C52 Na2 N7 C73A 39.4(5) . . . . ? Zn2 Na2 N7 C73A -39.9(5) . . . . ? C70 Na2 N7 C73A 94.9(5) . . . . ? C70A Na2 N7 C73A 113.5(6) . . . . ? N8 Na2 N7 C72 -98.4(5) . . . . ? N6 Na2 N7 C72 1.1(5) . . . . ? C53 Na2 N7 C72 149.4(5) . . . . ? C63 Na2 N7 C72 55.9(5) . . . . ? C62 Na2 N7 C72 26.5(5) . . . . ? N5 Na2 N7 C72 153.2(5) . . . . ? C52 Na2 N7 C72 166.9(5) . . . . ? Zn2 Na2 N7 C72 87.6(5) . . . . ? C70 Na2 N7 C72 -137.6(6) . . . . ? C70A Na2 N7 C72 -119.0(6) . . . . ? N8 Na2 N7 C72A -86.4(5) . . . . ? N6 Na2 N7 C72A 13.1(5) . . . . ? C53 Na2 N7 C72A 161.3(5) . . . . ? C63 Na2 N7 C72A 67.8(5) . . . . ? C62 Na2 N7 C72A 38.5(5) . . . . ? N5 Na2 N7 C72A 165.2(5) . . . . ? C52 Na2 N7 C72A 178.8(5) . . . . ? Zn2 Na2 N7 C72A 99.6(5) . . . . ? C70 Na2 N7 C72A -125.7(6) . . . . ? C70A Na2 N7 C72A -107.0(6) . . . . ? N8 Na2 N7 C73 152.9(3) . . . . ? N6 Na2 N7 C73 -107.6(3) . . . . ? C53 Na2 N7 C73 40.7(4) . . . . ? C63 Na2 N7 C73 -52.8(3) . . . . ? C62 Na2 N7 C73 -82.1(3) . . . . ? N5 Na2 N7 C73 44.5(3) . . . . ? C52 Na2 N7 C73 58.2(3) . . . . ? Zn2 Na2 N7 C73 -21.1(4) . . . . ? C70 Na2 N7 C73 113.7(5) . . . . ? C70A Na2 N7 C73 132.3(5) . . . . ? N8 Na2 N7 C70A 20.6(3) . . . . ? N6 Na2 N7 C70A 120.1(3) . . . . ? C53 Na2 N7 C70A -91.6(3) . . . . ? C63 Na2 N7 C70A 174.8(3) . . . . ? C62 Na2 N7 C70A 145.5(3) . . . . ? N5 Na2 N7 C70A -87.8(3) . . . . ? C52 Na2 N7 C70A -74.1(3) . . . . ? Zn2 Na2 N7 C70A -153.4(3) . . . . ? C70 Na2 N7 C70A -18.6(4) . . . . ? N7 Na2 N8 C71A 7.2(4) . . . . ? N6 Na2 N8 C71A -105.6(4) . . . . ? C53 Na2 N8 C71A 152.4(4) . . . . ? C63 Na2 N8 C71A -76.4(5) . . . . ? C62 Na2 N8 C71A -80.2(4) . . . . ? N5 Na2 N8 C71A 96.0(4) . . . . ? C52 Na2 N8 C71A 125.4(4) . . . . ? Zn2 Na2 N8 C71A 177.0(4) . . . . ? C70 Na2 N8 C71A 26.8(4) . . . . ? C70A Na2 N8 C71A 20.8(4) . . . . ? N7 Na2 N8 C75 113.5(4) . . . . ? N6 Na2 N8 C75 0.7(4) . . . . ? C53 Na2 N8 C75 -101.2(4) . . . . ? C63 Na2 N8 C75 29.9(5) . . . . ? C62 Na2 N8 C75 26.2(4) . . . . ? N5 Na2 N8 C75 -157.7(4) . . . . ? C52 Na2 N8 C75 -128.3(4) . . . . ? Zn2 Na2 N8 C75 -76.7(4) . . . . ? C70 Na2 N8 C75 133.1(4) . . . . ? C70A Na2 N8 C75 127.1(5) . . . . ? N7 Na2 N8 C74 -112.7(5) . . . . ? N6 Na2 N8 C74 134.5(5) . . . . ? C53 Na2 N8 C74 32.5(5) . . . . ? C63 Na2 N8 C74 163.7(5) . . . . ? C62 Na2 N8 C74 159.9(5) . . . . ? N5 Na2 N8 C74 -23.9(5) . . . . ? C52 Na2 N8 C74 5.5(5) . . . . ? Zn2 Na2 N8 C74 57.1(5) . . . . ? C70 Na2 N8 C74 -93.1(5) . . . . ? C70A Na2 N8 C74 -99.1(5) . . . . ? N7 Na2 N8 C74A -122.2(5) . . . . ? N6 Na2 N8 C74A 125.0(5) . . . . ? C53 Na2 N8 C74A 23.0(5) . . . . ? C63 Na2 N8 C74A 154.1(5) . . . . ? C62 Na2 N8 C74A 150.4(5) . . . . ? N5 Na2 N8 C74A -33.5(5) . . . . ? C52 Na2 N8 C74A -4.1(5) . . . . ? Zn2 Na2 N8 C74A 47.5(5) . . . . ? C70 Na2 N8 C74A -102.7(5) . . . . ? C70A Na2 N8 C74A -108.7(5) . . . . ? N7 Na2 N8 C75A 133.9(4) . . . . ? N6 Na2 N8 C75A 21.1(4) . . . . ? C53 Na2 N8 C75A -80.9(4) . . . . ? C63 Na2 N8 C75A 50.3(5) . . . . ? C62 Na2 N8 C75A 46.5(4) . . . . ? N5 Na2 N8 C75A -137.4(4) . . . . ? C52 Na2 N8 C75A -108.0(4) . . . . ? Zn2 Na2 N8 C75A -56.4(4) . . . . ? C70 Na2 N8 C75A 153.5(4) . . . . ? C70A Na2 N8 C75A 147.5(4) . . . . ? N7 Na2 N8 C71 -8.3(3) . . . . ? N6 Na2 N8 C71 -121.1(3) . . . . ? C53 Na2 N8 C71 136.9(3) . . . . ? C63 Na2 N8 C71 -91.9(3) . . . . ? C62 Na2 N8 C71 -95.7(3) . . . . ? N5 Na2 N8 C71 80.4(3) . . . . ? C52 Na2 N8 C71 109.8(3) . . . . ? Zn2 Na2 N8 C71 161.4(3) . . . . ? C70 Na2 N8 C71 11.3(3) . . . . ? C70A Na2 N8 C71 5.3(3) . . . . ? N10 Na3 N9 C3 79.7(3) 2_665 . . . ? N10 Na3 N9 C3 -100.3(3) . . . . ? C2 Na3 N9 C3 89.3(3) 2_665 . . . ? C2 Na3 N9 C3 -90.7(3) . . . . ? C6 Na3 N9 C3 54.2(3) 2_665 . . . ? N10 Na3 N9 C4A -66.1(5) 2_665 . . . ? N10 Na3 N9 C4A 113.9(5) . . . . ? C2 Na3 N9 C4A -56.5(6) 2_665 . . . ? C2 Na3 N9 C4A 123.5(6) . . . . ? C6 Na3 N9 C4A -91.6(6) 2_665 . . . ? N10 Na3 N9 C1A 178.5(5) 2_665 . . . ? N10 Na3 N9 C1A -1.5(5) . . . . ? C2 Na3 N9 C1A -172.0(5) 2_665 . . . ? C2 Na3 N9 C1A 8.0(5) . . . . ? C6 Na3 N9 C1A 152.9(5) 2_665 . . . ? N10 Na3 N9 C1 -158.8(3) 2_665 . . . ? N10 Na3 N9 C1 21.2(3) . . . . ? C2 Na3 N9 C1 -149.2(3) 2_665 . . . ? C2 Na3 N9 C1 30.8(3) . . . . ? C6 Na3 N9 C1 175.7(3) 2_665 . . . ? N10 Na3 N9 C3A 59.6(4) 2_665 . . . ? N10 Na3 N9 C3A -120.4(4) . . . . ? C2 Na3 N9 C3A 69.2(4) 2_665 . . . ? C2 Na3 N9 C3A -110.8(4) . . . . ? C6 Na3 N9 C3A 34.1(4) 2_665 . . . ? N10 Na3 N9 C4 -41.7(3) 2_665 . . . ? N10 Na3 N9 C4 138.3(3) . . . . ? C2 Na3 N9 C4 -32.2(3) 2_665 . . . ? C2 Na3 N9 C4 147.8(3) . . . . ? C6 Na3 N9 C4 -67.3(3) 2_665 . . . ? N9 Na3 N10 C6 -106.4(4) . . . . ? N9 Na3 N10 C6 73.6(4) 2_665 . . . ? C2 Na3 N10 C6 58.5(5) 2_665 . . . ? C2 Na3 N10 C6 -121.5(5) . . . . ? C6 Na3 N10 C6 180.0 2_665 . . . ? N9 Na3 N10 C5 133.6(6) . . . . ? N9 Na3 N10 C5 -46.4(6) 2_665 . . . ? C2 Na3 N10 C5 -61.6(7) 2_665 . . . ? C2 Na3 N10 C5 118.4(7) . . . . ? C6 Na3 N10 C5 59.9(8) 2_665 . . . ? N9 Na3 N10 C2A 0.8(4) . . . . ? N9 Na3 N10 C2A -179.2(4) 2_665 . . . ? C2 Na3 N10 C2A 165.7(5) 2_665 . . . ? C2 Na3 N10 C2A -14.3(5) . . . . ? C6 Na3 N10 C2A -72.8(6) 2_665 . . . ? N9 Na3 N10 C5A 124.7(9) . . . . ? N9 Na3 N10 C5A -55.3(9) 2_665 . . . ? C2 Na3 N10 C5A -70.4(10) 2_665 . . . ? C2 Na3 N10 C5A 109.6(10) . . . . ? C6 Na3 N10 C5A 51.1(10) 2_665 . . . ? N9 Na3 N10 C6A -110.9(7) . . . . ? N9 Na3 N10 C6A 69.1(7) 2_665 . . . ? C2 Na3 N10 C6A 54.0(7) 2_665 . . . ? C2 Na3 N10 C6A -126.0(7) . . . . ? C6 Na3 N10 C6A 175.5(10) 2_665 . . . ? N9 Na3 N10 C2 15.1(3) . . . . ? N9 Na3 N10 C2 -164.9(3) 2_665 . . . ? C2 Na3 N10 C2 180.0 2_665 . . . ? C6 Na3 N10 C2 -58.5(5) 2_665 . . . ? N12 Na4 N11 C93 103.9(4) . . . . ? N12 Na4 N11 C93 -76.1(4) 2_476 . . . ? N12 Na4 N11 C90A 12.3(4) . . . . ? N12 Na4 N11 C90A -167.7(4) 2_476 . . . ? N12 Na4 N11 C92 -128.2(6) . . . . ? N12 Na4 N11 C92 51.8(6) 2_476 . . . ? N12 Na4 N11 C92A -117.1(6) . . . . ? N12 Na4 N11 C92A 62.9(6) 2_476 . . . ? N12 Na4 N11 C93A 125.8(4) . . . . ? N12 Na4 N11 C93A -54.2(4) 2_476 . . . ? N12 Na4 N11 C90 -12.6(3) . . . . ? N12 Na4 N11 C90 167.4(3) 2_476 . . . ? N11 Na4 N12 C94A 71.1(5) 2_476 . . . ? N11 Na4 N12 C94A -108.9(5) . . . . ? N11 Na4 N12 C94 -81.3(3) 2_476 . . . ? N11 Na4 N12 C94 98.7(3) . . . . ? N11 Na4 N12 C91 159.6(3) 2_476 . . . ? N11 Na4 N12 C91 -20.4(3) . . . . ? N11 Na4 N12 C95A -53.9(3) 2_476 . . . ? N11 Na4 N12 C95A 126.1(3) . . . . ? N11 Na4 N12 C91A -162.4(3) 2_476 . . . ? N11 Na4 N12 C91A 17.6(3) . . . . ? N11 Na4 N12 C95 42.5(4) 2_476 . . . ? N11 Na4 N12 C95 -137.5(4) . . . . ? C110 Zn4 C100 C101 -135.8(2) . . . . ? N13 Zn4 C100 C101 60.3(2) . . . . ? C110 Zn4 C100 C102 102.6(2) . . . . ? N13 Zn4 C100 C102 -61.3(2) . . . . ? C110 Zn4 C100 C103 -15.0(3) . . . . ? N13 Zn4 C100 C103 -178.84(18) . . . . ? C100 Zn4 C110 C112 -63.8(2) . . . . ? N13 Zn4 C110 C112 100.5(2) . . . . ? C100 Zn4 C110 C113 54.1(3) . . . . ? N13 Zn4 C110 C113 -141.5(2) . . . . ? C100 Zn4 C110 C111 177.6(2) . . . . ? N13 Zn4 C110 C111 -18.0(3) . . . . ? C130 Zn3 C120 C122 51.3(3) . . . . ? N13 Zn3 C120 C122 -144.1(2) . . . . ? C130 Zn3 C120 C123 -66.4(2) . . . . ? N13 Zn3 C120 C123 98.1(2) . . . . ? C130 Zn3 C120 C121 173.81(19) . . . . ? N13 Zn3 C120 C121 -21.6(2) . . . . ? C120 Zn3 C130 C132 -11.0(3) . . . . ? N13 Zn3 C130 C132 -174.88(19) . . . . ? C120 Zn3 C130 C131 -133.5(2) . . . . ? N13 Zn3 C130 C131 62.7(3) . . . . ? C120 Zn3 C130 C133 106.1(2) . . . . ? N13 Zn3 C130 C133 -57.7(3) . . . . ? C120 Zn3 N13 C140 -65.76(18) . . . . ? C130 Zn3 N13 C140 100.76(18) . . . . ? C120 Zn3 N13 C141 173.40(18) . . . . ? C130 Zn3 N13 C141 -20.1(2) . . . . ? C120 Zn3 N13 Zn4 58.28(13) . . . . ? C130 Zn3 N13 Zn4 -135.20(11) . . . . ? C100 Zn4 N13 C140 -22.8(2) . . . . ? C110 Zn4 N13 C140 170.8(2) . . . . ? C100 Zn4 N13 C141 96.31(19) . . . . ? C110 Zn4 N13 C141 -70.1(2) . . . . ? C100 Zn4 N13 Zn3 -140.97(11) . . . . ? C110 Zn4 N13 Zn3 52.67(14) . . . . ? C3 N9 C1 C2 60.3(6) . . . . ? C4A N9 C1 C2 179.8(7) . . . . ? C1A N9 C1 C2 41.2(12) . . . . ? C3A N9 C1 C2 72.2(7) . . . . ? C4 N9 C1 C2 -178.0(4) . . . . ? Na3 N9 C1 C2 -53.5(5) . . . . ? C30A N3 C30 C31 127.1(14) . . . . ? C32 N3 C30 C31 -85.9(7) . . . . ? C32A N3 C30 C31 -78.9(7) . . . . ? C33 N3 C30 C31 159.0(6) . . . . ? C33A N3 C30 C31 158.7(6) . . . . ? Na1 N3 C30 C31 34.3(6) . . . . ? C35A N4 C31 C30 172.1(7) . . . . ? C34A N4 C31 C30 -78.4(8) . . . . ? C34 N4 C31 C30 -76.7(7) . . . . ? C35 N4 C31 C30 165.4(6) . . . . ? C31A N4 C31 C30 -36.0(8) . . . . ? Na1 N4 C31 C30 47.9(6) . . . . ? N3 C30 C31 N4 -59.0(8) . . . . ? C93 N11 C90 C91 -73.7(6) . . . . ? C90A N11 C90 C91 -51.4(9) . . . . ? C92 N11 C90 C91 166.1(7) . . . . ? C92A N11 C90 C91 165.9(8) . . . . ? C93A N11 C90 C91 -77.8(8) . . . . ? Na4 N11 C90 C91 45.9(5) . . . . ? C94A N12 C91 C90 172.0(6) . . . . ? C94 N12 C91 C90 -67.1(6) . . . . ? C95A N12 C91 C90 -79.6(7) . . . . ? C91A N12 C91 C90 -35.8(6) . . . . ? C95 N12 C91 C90 175.5(5) . . . . ? Na4 N12 C91 C90 51.7(4) . . . . ? N11 C90 C91 N12 -71.2(6) . . . . ? C6 N10 C2 C1 57.8(7) . . . . ? C5 N10 C2 C1 -175.5(6) . . . . ? C2A N10 C2 C1 80.2(15) . . . . ? C5A N10 C2 C1 -171.1(8) . . . . ? C6A N10 C2 C1 71.0(8) . . . . ? Na3 N10 C2 C1 -52.6(5) . . . . ? C6 N10 C2 Na3 110.4(5) . . . . ? C5 N10 C2 Na3 -123.0(5) . . . . ? C2A N10 C2 Na3 132.8(15) . . . . ? C5A N10 C2 Na3 -118.6(8) . . . . ? C6A N10 C2 Na3 123.6(7) . . . . ? N9 C1 C2 N10 78.3(6) . . . . ? N9 C1 C2 Na3 38.9(4) . . . . ? N9 Na3 C2 N10 -160.3(3) . . . . ? N9 Na3 C2 N10 19.7(3) 2_665 . . . ? N10 Na3 C2 N10 180.0 2_665 . . . ? C6 Na3 C2 N10 148.9(3) 2_665 . . . ? N9 Na3 C2 C1 -29.3(3) . . . . ? N9 Na3 C2 C1 150.7(3) 2_665 . . . ? N10 Na3 C2 C1 -49.0(5) 2_665 . . . ? N10 Na3 C2 C1 131.0(5) . . . . ? C6 Na3 C2 C1 -80.2(4) 2_665 . . . ? C73A N7 C70 C71 -179.5(6) . . . . ? C72 N7 C70 C71 71.9(7) . . . . ? C72A N7 C70 C71 60.7(7) . . . . ? C73 N7 C70 C71 -174.8(4) . . . . ? C70A N7 C70 C71 14.6(12) . . . . ? Na2 N7 C70 C71 -64.0(4) . . . . ? C73A N7 C70 Na2 -115.5(4) . . . . ? C72 N7 C70 Na2 135.9(6) . . . . ? C72A N7 C70 Na2 124.6(5) . . . . ? C73 N7 C70 Na2 -110.8(4) . . . . ? C70A N7 C70 Na2 78.6(15) . . . . ? N8 Na2 C70 N7 -132.1(3) . . . . ? N6 Na2 C70 N7 -54.6(3) . . . . ? C53 Na2 C70 N7 133.7(2) . . . . ? C63 Na2 C70 N7 16.5(4) . . . . ? C62 Na2 C70 N7 -18.6(3) . . . . ? N5 Na2 C70 N7 110.6(3) . . . . ? C52 Na2 C70 N7 132.7(3) . . . . ? Zn2 Na2 C70 N7 70.7(4) . . . . ? C70A Na2 C70 N7 -103.7(14) . . . . ? N7 Na2 C70 C71 120.3(5) . . . . ? N8 Na2 C70 C71 -11.8(3) . . . . ? N6 Na2 C70 C71 65.7(4) . . . . ? C53 Na2 C70 C71 -106.0(3) . . . . ? C63 Na2 C70 C71 136.8(3) . . . . ? C62 Na2 C70 C71 101.7(3) . . . . ? N5 Na2 C70 C71 -129.1(3) . . . . ? C52 Na2 C70 C71 -107.0(3) . . . . ? Zn2 Na2 C70 C71 -169.0(3) . . . . ? C70A Na2 C70 C71 16.6(12) . . . . ? N7 C70 C71 N8 60.6(6) . . . . ? Na2 C70 C71 N8 16.6(4) . . . . ? C71A N8 C71 C70 -147(2) . . . . ? C75 N8 C71 C70 -157.0(5) . . . . ? C74 N8 C71 C70 85.6(7) . . . . ? C74A N8 C71 C70 83.4(8) . . . . ? C75A N8 C71 C70 -153.9(6) . . . . ? Na2 N8 C71 C70 -21.3(5) . . . . ? C32 N3 C30A C31A -78.7(8) . . . . ? C32A N3 C30A C31A -66.8(8) . . . . ? C33 N3 C30A C31A 173.4(7) . . . . ? C33A N3 C30A C31A 167.3(6) . . . . ? C30 N3 C30A C31A -37.5(9) . . . . ? Na1 N3 C30A C31A 55.8(6) . . . . ? N3 C30A C31A N4 -57.8(9) . . . . ? C31 N4 C31A C30A 127.9(15) . . . . ? C35A N4 C31A C30A 156.8(7) . . . . ? C34A N4 C31A C30A -85.4(8) . . . . ? C34 N4 C31A C30A -88.4(7) . . . . ? C35 N4 C31A C30A 156.1(6) . . . . ? Na1 N4 C31A C30A 23.7(7) . . . . ? C31 N4 C34A Na1 128.9(6) . . . . ? C35A N4 C34A Na1 -135.0(5) . . . . ? C34 N4 C34A Na1 123(3) . . . . ? C35 N4 C34A Na1 -109.5(4) . . . . ? C31A N4 C34A Na1 110.7(4) . . . . ? N3 Na1 C34A N4 -58.5(4) . . . . ? C23 Na1 C34A N4 153.8(4) . . . . ? N1 Na1 C34A N4 58.6(5) . . . . ? C13 Na1 C34A N4 107.5(7) . . . . ? C12 Na1 C34A N4 44.5(6) . . . . ? N2 Na1 C34A N4 -154.1(4) . . . . ? C22 Na1 C34A N4 178.6(5) . . . . ? Zn1 Na1 C34A N4 147.7(3) . . . . ? C93 N11 C90A C91A -155.1(8) . . . . ? C92 N11 C90A C91A 91.6(10) . . . . ? C92A N11 C90A C91A 87.8(10) . . . . ? C93A N11 C90A C91A -154.9(7) . . . . ? C90 N11 C90A C91A 46.1(8) . . . . ? Na4 N11 C90A C91A -42.8(8) . . . . ? N11 C90A C91A N12 70.2(10) . . . . ? C94A N12 C91A C90A 81.1(8) . . . . ? C94 N12 C91A C90A -159.0(8) . . . . ? C91 N12 C91A C90A 50.9(6) . . . . ? C95A N12 C91A C90A -159.6(7) . . . . ? C95 N12 C91A C90A 96.7(8) . . . . ? Na4 N12 C91A C90A -50.4(7) . . . . ? C3 N9 C1A C2A 108.7(11) . . . . ? C4A N9 C1A C2A -130.3(11) . . . . ? C1 N9 C1A C2A -88.5(18) . . . . ? C3A N9 C1A C2A 115.9(11) . . . . ? C4 N9 C1A C2A -134.5(10) . . . . ? Na3 N9 C1A C2A 2.7(12) . . . . ? N9 C1A C2A N10 -2.1(15) . . . . ? C6 N10 C2A C1A 108.8(8) . . . . ? C5 N10 C2A C1A -134.1(8) . . . . ? C5A N10 C2A C1A -127.4(10) . . . . ? C6A N10 C2A C1A 120.6(9) . . . . ? C2 N10 C2A C1A -51.1(12) . . . . ? Na3 N10 C2A C1A 0.1(9) . . . . ? C70 N7 C70A C71A -157.3(19) . . . . ? C73A N7 C70A C71A -172.0(6) . . . . ? C72 N7 C70A C71A 72.7(8) . . . . ? C72A N7 C70A C71A 64.5(7) . . . . ? C73 N7 C70A C71A -168.5(5) . . . . ? Na2 N7 C70A C71A -52.0(6) . . . . ? C70 N7 C70A Na2 -105.3(15) . . . . ? C73A N7 C70A Na2 -120.0(5) . . . . ? C72 N7 C70A Na2 124.7(5) . . . . ? C72A N7 C70A Na2 116.4(5) . . . . ? C73 N7 C70A Na2 -116.5(5) . . . . ? N7 Na2 C70A C71A 135.2(6) . . . . ? N8 Na2 C70A C71A -17.3(4) . . . . ? N6 Na2 C70A C71A 58.5(5) . . . . ? C53 Na2 C70A C71A -99.6(4) . . . . ? C63 Na2 C70A C71A 128.5(4) . . . . ? C62 Na2 C70A C71A 94.5(4) . . . . ? N5 Na2 C70A C71A -130.9(4) . . . . ? C52 Na2 C70A C71A -106.3(4) . . . . ? Zn2 Na2 C70A C71A -172.5(3) . . . . ? C70 Na2 C70A C71A -165.1(15) . . . . ? N8 Na2 C70A N7 -152.5(4) . . . . ? N6 Na2 C70A N7 -76.8(3) . . . . ? C53 Na2 C70A N7 125.2(3) . . . . ? C63 Na2 C70A N7 -6.7(4) . . . . ? C62 Na2 C70A N7 -40.7(3) . . . . ? N5 Na2 C70A N7 93.9(3) . . . . ? C52 Na2 C70A N7 118.4(3) . . . . ? Zn2 Na2 C70A N7 52.3(5) . . . . ? C70 Na2 C70A N7 59.7(12) . . . . ? C75 N8 C71A C70A -164.9(6) . . . . ? C74 N8 C71A C70A 81.4(8) . . . . ? C74A N8 C71A C70A 82.2(9) . . . . ? C75A N8 C71A C70A -160.9(6) . . . . ? C71 N8 C71A C70A 24.8(14) . . . . ? Na2 N8 C71A C70A -34.4(7) . . . . ? N7 C70A C71A N8 63.0(8) . . . . ? Na2 C70A C71A N8 24.8(5) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.969 _refine_diff_density_min -0.682 _refine_diff_density_rms 0.059 #===END #----------------------------------------------- #---------------COMPOUND 6---------------------- #----------------------------------------------- data_srlb1010 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C27 H53 N4 Na Zn' _chemical_formula_sum 'C27 H53 N4 Na Zn' _chemical_formula_weight 522.09 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' 'Na' 'Na' 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'Pbca' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 16.1371(5) _cell_length_b 17.2078(5) _cell_length_c 21.6306(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6006.5(3) _cell_formula_units_Z 8 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 9125 _cell_measurement_theta_min 2.9372 _cell_measurement_theta_max 30.0705 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.155 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2272 _exptl_absorpt_coefficient_mu 0.852 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.70519 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Xcalibur, Eos' _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 32010 _diffrn_reflns_av_R_equivalents 0.0540 _diffrn_reflns_av_sigmaI/netI 0.0889 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 28.00 _reflns_number_total 7240 _reflns_number_gt 4066 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37) ; _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^)+(0.0409P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7240 _refine_ls_number_parameters 311 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0787 _refine_ls_R_factor_gt 0.0371 _refine_ls_wR_factor_ref 0.0853 _refine_ls_wR_factor_gt 0.0806 _refine_ls_goodness_of_fit_ref 0.881 _refine_ls_restrained_S_all 0.881 _refine_ls_shift/su_max 0.001 _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 Na1 Na 0.44216(5) 0.26327(5) 0.65744(4) 0.0230(2) Uani 1 1 d . . . N1 N 0.43917(12) 0.33365(11) 0.76305(8) 0.0307(5) Uani 1 1 d . . . N2 N 0.31701(12) 0.35543(10) 0.65688(8) 0.0268(5) Uani 1 1 d . . . C10 C 0.37821(18) 0.39669(14) 0.75734(11) 0.0395(7) Uani 1 1 d . . . H10A H 0.4043 0.4412 0.7358 0.047 Uiso 1 1 calc R . . H10B H 0.3621 0.4144 0.7992 0.047 Uiso 1 1 calc R . . C11 C 0.30176(16) 0.37278(15) 0.72266(11) 0.0378(7) Uani 1 1 d . . . H11A H 0.2779 0.3261 0.7427 0.045 Uiso 1 1 calc R . . H11B H 0.2603 0.4150 0.7256 0.045 Uiso 1 1 calc R . . C12 C 0.41101(17) 0.27685(14) 0.80902(11) 0.0382(7) Uani 1 1 d . . . H12A H 0.4030 0.3028 0.8489 0.057 Uiso 1 1 calc R . . H12B H 0.4528 0.2359 0.8135 0.057 Uiso 1 1 calc R . . H12C H 0.3585 0.2539 0.7954 0.057 Uiso 1 1 calc R . . C13 C 0.51900(18) 0.36533(16) 0.78421(13) 0.0490(8) Uani 1 1 d . . . H13A H 0.5120 0.3891 0.8250 0.073 Uiso 1 1 calc R . . H13B H 0.5384 0.4047 0.7548 0.073 Uiso 1 1 calc R . . H13C H 0.5598 0.3233 0.7868 0.073 Uiso 1 1 calc R . . C14 C 0.24404(16) 0.31696(15) 0.63051(12) 0.0407(7) Uani 1 1 d . . . H14A H 0.1960 0.3515 0.6338 0.061 Uiso 1 1 calc R . . H14B H 0.2330 0.2688 0.6532 0.061 Uiso 1 1 calc R . . H14C H 0.2544 0.3049 0.5869 0.061 Uiso 1 1 calc R . . C15 C 0.33224(16) 0.42772(13) 0.62231(10) 0.0335(6) Uani 1 1 d . . . H15A H 0.2849 0.4628 0.6274 0.050 Uiso 1 1 calc R . . H15B H 0.3396 0.4156 0.5784 0.050 Uiso 1 1 calc R . . H15C H 0.3824 0.4529 0.6382 0.050 Uiso 1 1 calc R . . Zn1 Zn 0.580994(16) 0.158279(14) 0.610907(11) 0.01946(7) Uani 1 1 d . . . C20 C 0.66149(15) 0.07430(13) 0.58126(10) 0.0267(6) Uani 1 1 d . . . C21 C 0.61507(17) -0.00275(14) 0.57351(13) 0.0422(7) Uani 1 1 d . . . H21A H 0.6549 -0.0446 0.5657 0.063 Uiso 1 1 calc R . . H21B H 0.5767 0.0012 0.5385 0.063 Uiso 1 1 calc R . . H21C H 0.5839 -0.0142 0.6113 0.063 Uiso 1 1 calc R . . C22 C 0.70590(19) 0.08969(16) 0.52095(12) 0.0518(8) Uani 1 1 d . . . H22A H 0.7428 0.0460 0.5115 0.078 Uiso 1 1 calc R . . H22B H 0.7386 0.1375 0.5246 0.078 Uiso 1 1 calc R . . H22C H 0.6651 0.0955 0.4877 0.078 Uiso 1 1 calc R . . C23 C 0.72604(17) 0.06148(16) 0.63192(12) 0.0475(8) Uani 1 1 d . . . H23A H 0.7631 0.0189 0.6199 0.071 Uiso 1 1 calc R . . H23B H 0.6980 0.0481 0.6707 0.071 Uiso 1 1 calc R . . H23C H 0.7584 0.1091 0.6377 0.071 Uiso 1 1 calc R . . N3 N 0.38843(11) 0.11522(10) 0.66703(8) 0.0222(4) Uani 1 1 d . . . C30 C 0.39664(15) 0.05452(13) 0.61987(10) 0.0292(6) Uani 1 1 d . . . H30A H 0.3850 0.0037 0.6384 0.044 Uiso 1 1 calc R . . H30B H 0.4532 0.0549 0.6033 0.044 Uiso 1 1 calc R . . H30C H 0.3572 0.0644 0.5863 0.044 Uiso 1 1 calc R . . C31 C 0.30321(14) 0.11387(14) 0.69055(12) 0.0338(6) Uani 1 1 d . . . H31A H 0.2917 0.0630 0.7090 0.051 Uiso 1 1 calc R . . H31B H 0.2645 0.1233 0.6564 0.051 Uiso 1 1 calc R . . H31C H 0.2965 0.1544 0.7220 0.051 Uiso 1 1 calc R . . C32 C 0.45228(14) 0.10977(12) 0.71416(10) 0.0198(5) Uani 1 1 d . . . C33 C 0.43358(15) 0.08216(12) 0.77339(10) 0.0255(6) Uani 1 1 d . . . H33A H 0.3797 0.0628 0.7820 0.031 Uiso 1 1 calc R . . C34 C 0.49299(16) 0.08288(13) 0.81948(10) 0.0287(6) Uani 1 1 d . . . H34A H 0.4799 0.0641 0.8596 0.034 Uiso 1 1 calc R . . C35 C 0.57146(15) 0.11105(13) 0.80688(10) 0.0268(6) Uani 1 1 d . . . H35A H 0.6124 0.1133 0.8384 0.032 Uiso 1 1 calc R . . C36 C 0.58946(15) 0.13618(12) 0.74704(10) 0.0243(5) Uani 1 1 d . . . H36A H 0.6439 0.1544 0.7388 0.029 Uiso 1 1 calc R . . C37 C 0.53215(14) 0.13622(12) 0.69809(10) 0.0200(5) Uani 1 1 d . . . N4 N 0.54750(11) 0.26232(10) 0.57464(8) 0.0217(4) Uani 1 1 d . . . C40 C 0.51302(15) 0.25969(12) 0.51122(10) 0.0237(5) Uani 1 1 d . . . C41 C 0.58009(16) 0.26609(14) 0.46083(10) 0.0364(6) Uani 1 1 d . . . H41A H 0.5533 0.2706 0.4198 0.044 Uiso 1 1 calc R . . H41B H 0.6143 0.2184 0.4609 0.044 Uiso 1 1 calc R . . C42 C 0.63648(18) 0.33780(16) 0.47184(12) 0.0456(7) Uani 1 1 d . . . H42A H 0.6801 0.3402 0.4397 0.055 Uiso 1 1 calc R . . H42B H 0.6033 0.3861 0.4697 0.055 Uiso 1 1 calc R . . C43 C 0.67617(16) 0.32981(15) 0.53619(11) 0.0381(7) Uani 1 1 d . . . H43A H 0.7117 0.2829 0.5370 0.046 Uiso 1 1 calc R . . H43B H 0.7118 0.3755 0.5442 0.046 Uiso 1 1 calc R . . C44 C 0.61074(15) 0.32360(12) 0.58705(11) 0.0251(6) Uani 1 1 d . . . C45 C 0.44674(17) 0.32145(16) 0.49871(12) 0.0433(7) Uani 1 1 d . . . H45A H 0.4042 0.3189 0.5309 0.065 Uiso 1 1 calc R . . H45B H 0.4213 0.3119 0.4583 0.065 Uiso 1 1 calc R . . H45C H 0.4724 0.3731 0.4989 0.065 Uiso 1 1 calc R . . C46 C 0.47046(17) 0.18109(14) 0.50318(12) 0.0389(7) Uani 1 1 d . . . H46A H 0.4255 0.1762 0.5334 0.058 Uiso 1 1 calc R . . H46B H 0.5109 0.1394 0.5097 0.058 Uiso 1 1 calc R . . H46C H 0.4477 0.1773 0.4613 0.058 Uiso 1 1 calc R . . C47 C 0.65605(16) 0.30319(15) 0.64668(11) 0.0395(7) Uani 1 1 d . . . H47A H 0.6865 0.2544 0.6411 0.059 Uiso 1 1 calc R . . H47B H 0.6158 0.2971 0.6802 0.059 Uiso 1 1 calc R . . H47C H 0.6950 0.3449 0.6571 0.059 Uiso 1 1 calc R . . C48 C 0.57125(16) 0.40398(14) 0.59874(13) 0.0427(7) Uani 1 1 d . . . H48A H 0.5494 0.4247 0.5598 0.064 Uiso 1 1 calc R . . H48B H 0.6133 0.4395 0.6152 0.064 Uiso 1 1 calc R . . H48C H 0.5260 0.3987 0.6287 0.064 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 Na1 0.0224(5) 0.0216(5) 0.0248(4) -0.0015(4) 0.0011(4) 0.0017(4) N1 0.0392(14) 0.0255(11) 0.0273(10) -0.0064(9) -0.0078(9) 0.0038(10) N2 0.0275(12) 0.0259(11) 0.0269(10) -0.0025(8) -0.0016(9) 0.0036(9) C10 0.062(2) 0.0269(15) 0.0300(14) -0.0066(11) -0.0071(14) 0.0108(15) C11 0.0388(17) 0.0420(16) 0.0325(14) -0.0010(12) 0.0023(13) 0.0218(13) C12 0.0559(19) 0.0281(14) 0.0305(13) -0.0019(11) -0.0101(14) 0.0049(14) C13 0.052(2) 0.0563(19) 0.0388(16) -0.0105(14) -0.0095(15) -0.0032(16) C14 0.0301(16) 0.0447(17) 0.0471(16) 0.0066(12) -0.0056(13) 0.0012(13) C15 0.0348(15) 0.0335(15) 0.0323(14) -0.0025(11) -0.0021(12) 0.0070(12) Zn1 0.01780(13) 0.02210(13) 0.01848(11) -0.00076(11) 0.00100(12) 0.00071(12) C20 0.0269(14) 0.0285(14) 0.0247(12) 0.0008(10) 0.0038(11) 0.0042(11) C21 0.0414(18) 0.0381(16) 0.0471(16) -0.0026(13) 0.0027(14) 0.0092(14) C22 0.057(2) 0.0505(18) 0.0478(18) 0.0087(14) 0.0241(16) 0.0245(16) C23 0.0392(18) 0.0537(19) 0.0495(17) -0.0077(14) -0.0025(14) 0.0205(14) N3 0.0174(10) 0.0209(11) 0.0281(11) -0.0023(8) -0.0011(9) -0.0015(8) C30 0.0297(15) 0.0289(13) 0.0290(13) -0.0038(10) -0.0016(11) -0.0066(11) C31 0.0185(14) 0.0380(16) 0.0451(16) -0.0007(12) -0.0002(12) -0.0032(12) C32 0.0209(13) 0.0141(11) 0.0244(12) -0.0014(9) 0.0006(10) 0.0011(10) C33 0.0268(15) 0.0207(13) 0.0288(12) 0.0009(10) 0.0065(11) -0.0014(11) C34 0.0416(17) 0.0247(14) 0.0198(12) 0.0036(10) 0.0049(11) 0.0081(12) C35 0.0318(16) 0.0280(14) 0.0204(11) -0.0019(10) -0.0046(11) 0.0079(12) C36 0.0205(13) 0.0247(13) 0.0277(12) -0.0022(9) 0.0008(11) -0.0001(11) C37 0.0210(13) 0.0182(12) 0.0208(11) -0.0021(9) 0.0010(10) 0.0034(10) N4 0.0228(11) 0.0216(10) 0.0207(9) -0.0010(8) -0.0009(8) -0.0024(9) C40 0.0293(15) 0.0223(13) 0.0194(12) 0.0006(10) -0.0007(10) 0.0012(11) C41 0.0454(17) 0.0411(16) 0.0227(12) 0.0022(11) 0.0002(13) 0.0066(15) C42 0.054(2) 0.0445(17) 0.0379(15) 0.0060(13) 0.0137(14) -0.0033(16) C43 0.0344(16) 0.0394(16) 0.0405(15) -0.0060(12) 0.0073(13) -0.0122(13) C44 0.0266(14) 0.0208(13) 0.0280(12) 0.0008(10) -0.0010(11) -0.0057(10) C45 0.0479(19) 0.0496(18) 0.0323(14) 0.0006(12) -0.0055(13) 0.0152(14) C46 0.0459(18) 0.0408(16) 0.0298(14) 0.0050(12) -0.0133(13) -0.0102(13) C47 0.0378(17) 0.0439(16) 0.0369(15) -0.0029(12) -0.0048(13) -0.0176(13) C48 0.0382(17) 0.0320(15) 0.0580(19) -0.0063(12) -0.0029(15) -0.0071(13) _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 Na1 N4 2.469(2) . ? Na1 N2 2.568(2) . ? Na1 N1 2.586(2) . ? Na1 N3 2.6991(19) . ? Na1 C37 2.768(2) . ? Na1 C32 2.917(2) . ? Na1 Zn1 3.0491(9) . ? N1 C12 1.466(3) . ? N1 C10 1.470(3) . ? N1 C13 1.472(3) . ? N2 C14 1.466(3) . ? N2 C15 1.472(3) . ? N2 C11 1.475(3) . ? C10 C11 1.501(4) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? Zn1 N4 2.0279(17) . ? Zn1 C20 2.046(2) . ? Zn1 C37 2.079(2) . ? C20 C22 1.512(3) . ? C20 C23 1.528(3) . ? C20 C21 1.532(3) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? N3 C32 1.452(3) . ? N3 C30 1.466(3) . ? N3 C31 1.466(3) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 C33 1.399(3) . ? C32 C37 1.410(3) . ? C33 C34 1.383(3) . ? C33 H33A 0.9500 . ? C34 C35 1.383(3) . ? C34 H34A 0.9500 . ? C35 C36 1.395(3) . ? C35 H35A 0.9500 . ? C36 C37 1.406(3) . ? C36 H36A 0.9500 . ? N4 C40 1.481(3) . ? N4 C44 1.492(3) . ? C40 C46 1.527(3) . ? C40 C45 1.532(3) . ? C40 C41 1.540(3) . ? C41 C42 1.552(3) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C43 1.538(3) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.528(3) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C47 1.524(3) . ? C44 C48 1.544(3) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? 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 N4 Na1 N2 122.82(7) . . ? N4 Na1 N1 131.05(7) . . ? N2 Na1 N1 72.56(6) . . ? N4 Na1 N3 105.70(6) . . ? N2 Na1 N3 109.31(6) . . ? N1 Na1 N3 111.60(7) . . ? N4 Na1 C37 82.18(7) . . ? N2 Na1 C37 154.42(7) . . ? N1 Na1 C37 95.69(7) . . ? N3 Na1 C37 53.03(6) . . ? N4 Na1 C32 105.10(6) . . ? N2 Na1 C32 127.25(7) . . ? N1 Na1 C32 93.07(6) . . ? N3 Na1 C32 29.65(6) . . ? C37 Na1 C32 28.58(6) . . ? N4 Na1 Zn1 41.48(4) . . ? N2 Na1 Zn1 160.43(5) . . ? N1 Na1 Zn1 125.65(5) . . ? N3 Na1 Zn1 72.67(4) . . ? C37 Na1 Zn1 41.53(5) . . ? C32 Na1 Zn1 63.97(5) . . ? C12 N1 C10 110.0(2) . . ? C12 N1 C13 107.89(19) . . ? C10 N1 C13 109.79(19) . . ? C12 N1 Na1 107.01(14) . . ? C10 N1 Na1 106.50(13) . . ? C13 N1 Na1 115.58(15) . . ? C14 N2 C15 108.54(18) . . ? C14 N2 C11 109.43(19) . . ? C15 N2 C11 110.30(18) . . ? C14 N2 Na1 110.77(14) . . ? C15 N2 Na1 113.15(14) . . ? C11 N2 Na1 104.58(14) . . ? N1 C10 C11 112.9(2) . . ? N1 C10 H10A 109.0 . . ? C11 C10 H10A 109.0 . . ? N1 C10 H10B 109.0 . . ? C11 C10 H10B 109.0 . . ? H10A C10 H10B 107.8 . . ? N2 C11 C10 113.6(2) . . ? N2 C11 H11A 108.8 . . ? C10 C11 H11A 108.8 . . ? N2 C11 H11B 108.8 . . ? C10 C11 H11B 108.8 . . ? H11A C11 H11B 107.7 . . ? N1 C12 H12A 109.5 . . ? N1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? N1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N1 C13 H13A 109.5 . . ? N1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N2 C14 H14A 109.5 . . ? N2 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? N2 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N2 C15 H15A 109.5 . . ? N2 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? N2 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? N4 Zn1 C20 132.18(8) . . ? N4 Zn1 C37 114.27(8) . . ? C20 Zn1 C37 113.33(9) . . ? N4 Zn1 Na1 53.76(5) . . ? C20 Zn1 Na1 171.26(7) . . ? C37 Zn1 Na1 61.97(6) . . ? C22 C20 C23 108.7(2) . . ? C22 C20 C21 106.8(2) . . ? C23 C20 C21 106.7(2) . . ? C22 C20 Zn1 116.59(16) . . ? C23 C20 Zn1 108.06(15) . . ? C21 C20 Zn1 109.58(16) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C20 C23 H23A 109.5 . . ? C20 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C20 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C32 N3 C30 112.23(17) . . ? C32 N3 C31 114.88(18) . . ? C30 N3 C31 108.36(18) . . ? C32 N3 Na1 83.51(11) . . ? C30 N3 Na1 126.15(14) . . ? C31 N3 Na1 110.05(13) . . ? N3 C30 H30A 109.5 . . ? N3 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? N3 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N3 C31 H31A 109.5 . . ? N3 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? N3 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C33 C32 C37 122.2(2) . . ? C33 C32 N3 120.8(2) . . ? C37 C32 N3 117.03(19) . . ? C33 C32 Na1 132.88(15) . . ? C37 C32 Na1 69.83(12) . . ? N3 C32 Na1 66.84(10) . . ? C34 C33 C32 120.5(2) . . ? C34 C33 H33A 119.8 . . ? C32 C33 H33A 119.8 . . ? C33 C34 C35 119.7(2) . . ? C33 C34 H34A 120.1 . . ? C35 C34 H34A 120.1 . . ? C34 C35 C36 118.8(2) . . ? C34 C35 H35A 120.6 . . ? C36 C35 H35A 120.6 . . ? C35 C36 C37 124.2(2) . . ? C35 C36 H36A 117.9 . . ? C37 C36 H36A 117.9 . . ? C36 C37 C32 114.5(2) . . ? C36 C37 Zn1 115.71(17) . . ? C32 C37 Zn1 128.97(16) . . ? C36 C37 Na1 125.79(14) . . ? C32 C37 Na1 81.59(13) . . ? Zn1 C37 Na1 76.50(7) . . ? C40 N4 C44 116.43(17) . . ? C40 N4 Zn1 115.56(13) . . ? C44 N4 Zn1 111.85(14) . . ? C40 N4 Na1 114.42(14) . . ? C44 N4 Na1 109.62(13) . . ? Zn1 N4 Na1 84.77(6) . . ? N4 C40 C46 107.55(17) . . ? N4 C40 C45 113.88(18) . . ? C46 C40 C45 106.3(2) . . ? N4 C40 C41 112.92(19) . . ? C46 C40 C41 107.39(19) . . ? C45 C40 C41 108.42(19) . . ? C40 C41 C42 111.12(19) . . ? C40 C41 H41A 109.4 . . ? C42 C41 H41A 109.4 . . ? C40 C41 H41B 109.4 . . ? C42 C41 H41B 109.4 . . ? H41A C41 H41B 108.0 . . ? C43 C42 C41 108.2(2) . . ? C43 C42 H42A 110.1 . . ? C41 C42 H42A 110.1 . . ? C43 C42 H42B 110.1 . . ? C41 C42 H42B 110.1 . . ? H42A C42 H42B 108.4 . . ? C44 C43 C42 111.7(2) . . ? C44 C43 H43A 109.3 . . ? C42 C43 H43A 109.3 . . ? C44 C43 H43B 109.3 . . ? C42 C43 H43B 109.3 . . ? H43A C43 H43B 107.9 . . ? N4 C44 C47 108.51(18) . . ? N4 C44 C43 113.10(19) . . ? C47 C44 C43 107.1(2) . . ? N4 C44 C48 112.4(2) . . ? C47 C44 C48 105.42(19) . . ? C43 C44 C48 109.91(19) . . ? C40 C45 H45A 109.5 . . ? C40 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C40 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C40 C46 H46A 109.5 . . ? C40 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C40 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C44 C47 H47A 109.5 . . ? C44 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C44 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C44 C48 H48A 109.5 . . ? C44 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C44 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? 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 N4 Na1 N1 C12 -134.84(15) . . . . ? N2 Na1 N1 C12 106.49(16) . . . . ? N3 Na1 N1 C12 2.11(17) . . . . ? C37 Na1 N1 C12 -50.26(16) . . . . ? C32 Na1 N1 C12 -21.72(16) . . . . ? Zn1 Na1 N1 C12 -81.56(16) . . . . ? N4 Na1 N1 C10 107.57(17) . . . . ? N2 Na1 N1 C10 -11.10(15) . . . . ? N3 Na1 N1 C10 -115.49(16) . . . . ? C37 Na1 N1 C10 -167.86(16) . . . . ? C32 Na1 N1 C10 -139.31(16) . . . . ? Zn1 Na1 N1 C10 160.84(14) . . . . ? N4 Na1 N1 C13 -14.7(2) . . . . ? N2 Na1 N1 C13 -133.33(18) . . . . ? N3 Na1 N1 C13 122.28(16) . . . . ? C37 Na1 N1 C13 69.91(17) . . . . ? C32 Na1 N1 C13 98.46(17) . . . . ? Zn1 Na1 N1 C13 38.61(18) . . . . ? N4 Na1 N2 C14 95.51(15) . . . . ? N1 Na1 N2 C14 -136.43(16) . . . . ? N3 Na1 N2 C14 -29.04(16) . . . . ? C37 Na1 N2 C14 -71.0(2) . . . . ? C32 Na1 N2 C14 -56.12(17) . . . . ? Zn1 Na1 N2 C14 63.4(2) . . . . ? N4 Na1 N2 C15 -26.62(17) . . . . ? N1 Na1 N2 C15 101.43(15) . . . . ? N3 Na1 N2 C15 -151.18(14) . . . . ? C37 Na1 N2 C15 166.87(16) . . . . ? C32 Na1 N2 C15 -178.26(13) . . . . ? Zn1 Na1 N2 C15 -58.7(2) . . . . ? N4 Na1 N2 C11 -146.70(14) . . . . ? N1 Na1 N2 C11 -18.64(14) . . . . ? N3 Na1 N2 C11 88.75(15) . . . . ? C37 Na1 N2 C11 46.8(2) . . . . ? C32 Na1 N2 C11 61.67(17) . . . . ? Zn1 Na1 N2 C11 -178.77(15) . . . . ? C12 N1 C10 C11 -74.5(3) . . . . ? C13 N1 C10 C11 166.9(2) . . . . ? Na1 N1 C10 C11 41.1(2) . . . . ? C14 N2 C11 C10 167.8(2) . . . . ? C15 N2 C11 C10 -72.8(3) . . . . ? Na1 N2 C11 C10 49.1(2) . . . . ? N1 C10 C11 N2 -66.5(3) . . . . ? N2 Na1 Zn1 N4 42.35(17) . . . . ? N1 Na1 Zn1 N4 -114.13(9) . . . . ? N3 Na1 Zn1 N4 141.35(8) . . . . ? C37 Na1 Zn1 N4 -165.37(10) . . . . ? C32 Na1 Zn1 N4 171.95(8) . . . . ? N4 Na1 Zn1 C37 165.37(10) . . . . ? N2 Na1 Zn1 C37 -152.28(18) . . . . ? N1 Na1 Zn1 C37 51.24(9) . . . . ? N3 Na1 Zn1 C37 -53.28(8) . . . . ? C32 Na1 Zn1 C37 -22.68(8) . . . . ? N4 Zn1 C20 C22 -0.2(3) . . . . ? C37 Zn1 C20 C22 -174.42(19) . . . . ? N4 Zn1 C20 C23 122.48(17) . . . . ? C37 Zn1 C20 C23 -51.69(19) . . . . ? N4 Zn1 C20 C21 -121.64(16) . . . . ? C37 Zn1 C20 C21 64.19(18) . . . . ? N4 Na1 N3 C32 93.05(12) . . . . ? N2 Na1 N3 C32 -132.92(12) . . . . ? N1 Na1 N3 C32 -54.62(13) . . . . ? C37 Na1 N3 C32 25.90(11) . . . . ? Zn1 Na1 N3 C32 67.60(11) . . . . ? N4 Na1 N3 C30 -19.81(18) . . . . ? N2 Na1 N3 C30 114.23(17) . . . . ? N1 Na1 N3 C30 -167.47(16) . . . . ? C37 Na1 N3 C30 -86.95(18) . . . . ? C32 Na1 N3 C30 -112.9(2) . . . . ? Zn1 Na1 N3 C30 -45.25(16) . . . . ? N4 Na1 N3 C31 -152.79(14) . . . . ? N2 Na1 N3 C31 -18.76(16) . . . . ? N1 Na1 N3 C31 59.54(16) . . . . ? C37 Na1 N3 C31 140.06(16) . . . . ? C32 Na1 N3 C31 114.16(19) . . . . ? Zn1 Na1 N3 C31 -178.24(15) . . . . ? C30 N3 C32 C33 -106.1(2) . . . . ? C31 N3 C32 C33 18.2(3) . . . . ? Na1 N3 C32 C33 127.34(19) . . . . ? C30 N3 C32 C37 76.2(2) . . . . ? C31 N3 C32 C37 -159.39(19) . . . . ? Na1 N3 C32 C37 -50.26(17) . . . . ? C30 N3 C32 Na1 126.51(16) . . . . ? C31 N3 C32 Na1 -109.12(16) . . . . ? N4 Na1 C32 C33 153.5(2) . . . . ? N2 Na1 C32 C33 -51.0(2) . . . . ? N1 Na1 C32 C33 19.4(2) . . . . ? N3 Na1 C32 C33 -111.2(3) . . . . ? C37 Na1 C32 C33 115.6(3) . . . . ? Zn1 Na1 C32 C33 147.9(2) . . . . ? N4 Na1 C32 C37 37.83(13) . . . . ? N2 Na1 C32 C37 -166.60(12) . . . . ? N1 Na1 C32 C37 -96.25(13) . . . . ? N3 Na1 C32 C37 133.14(19) . . . . ? Zn1 Na1 C32 C37 32.31(11) . . . . ? N4 Na1 C32 N3 -95.31(12) . . . . ? N2 Na1 C32 N3 60.26(14) . . . . ? N1 Na1 C32 N3 130.61(12) . . . . ? C37 Na1 C32 N3 -133.14(19) . . . . ? Zn1 Na1 C32 N3 -100.83(11) . . . . ? C37 C32 C33 C34 2.6(3) . . . . ? N3 C32 C33 C34 -174.84(19) . . . . ? Na1 C32 C33 C34 -89.0(3) . . . . ? C32 C33 C34 C35 -0.1(3) . . . . ? C33 C34 C35 C36 -1.8(3) . . . . ? C34 C35 C36 C37 1.2(3) . . . . ? C35 C36 C37 C32 1.2(3) . . . . ? C35 C36 C37 Zn1 -169.69(17) . . . . ? C35 C36 C37 Na1 98.7(2) . . . . ? C33 C32 C37 C36 -3.1(3) . . . . ? N3 C32 C37 C36 174.48(17) . . . . ? Na1 C32 C37 C36 125.62(18) . . . . ? C33 C32 C37 Zn1 166.32(16) . . . . ? N3 C32 C37 Zn1 -16.1(3) . . . . ? Na1 C32 C37 Zn1 -64.97(15) . . . . ? C33 C32 C37 Na1 -128.7(2) . . . . ? N3 C32 C37 Na1 48.86(16) . . . . ? N4 Zn1 C37 C36 -110.58(16) . . . . ? C20 Zn1 C37 C36 64.68(18) . . . . ? Na1 Zn1 C37 C36 -123.50(17) . . . . ? N4 Zn1 C37 C32 80.1(2) . . . . ? C20 Zn1 C37 C32 -104.6(2) . . . . ? Na1 Zn1 C37 C32 67.19(18) . . . . ? N4 Zn1 C37 Na1 12.91(8) . . . . ? C20 Zn1 C37 Na1 -171.82(8) . . . . ? N4 Na1 C37 C36 102.4(2) . . . . ? N2 Na1 C37 C36 -89.0(3) . . . . ? N1 Na1 C37 C36 -28.3(2) . . . . ? N3 Na1 C37 C36 -141.1(2) . . . . ? C32 Na1 C37 C36 -114.3(2) . . . . ? Zn1 Na1 C37 C36 112.1(2) . . . . ? N4 Na1 C37 C32 -143.30(13) . . . . ? N2 Na1 C37 C32 25.3(2) . . . . ? N1 Na1 C37 C32 85.98(13) . . . . ? N3 Na1 C37 C32 -26.86(11) . . . . ? Zn1 Na1 C37 C32 -133.58(15) . . . . ? N4 Na1 C37 Zn1 -9.72(6) . . . . ? N2 Na1 C37 Zn1 158.86(13) . . . . ? N1 Na1 C37 Zn1 -140.45(7) . . . . ? N3 Na1 C37 Zn1 106.71(8) . . . . ? C32 Na1 C37 Zn1 133.58(15) . . . . ? C20 Zn1 N4 C40 57.11(19) . . . . ? C37 Zn1 N4 C40 -128.76(15) . . . . ? Na1 Zn1 N4 C40 -114.60(16) . . . . ? C20 Zn1 N4 C44 -79.23(17) . . . . ? C37 Zn1 N4 C44 94.90(15) . . . . ? Na1 Zn1 N4 C44 109.06(15) . . . . ? C20 Zn1 N4 Na1 171.71(9) . . . . ? C37 Zn1 N4 Na1 -14.16(9) . . . . ? N2 Na1 N4 C40 -48.69(15) . . . . ? N1 Na1 N4 C40 -143.78(13) . . . . ? N3 Na1 N4 C40 77.47(14) . . . . ? C37 Na1 N4 C40 125.47(14) . . . . ? C32 Na1 N4 C40 108.25(13) . . . . ? Zn1 Na1 N4 C40 115.74(15) . . . . ? N2 Na1 N4 C44 84.22(15) . . . . ? N1 Na1 N4 C44 -10.87(17) . . . . ? N3 Na1 N4 C44 -149.62(13) . . . . ? C37 Na1 N4 C44 -101.62(14) . . . . ? C32 Na1 N4 C44 -118.84(14) . . . . ? Zn1 Na1 N4 C44 -111.35(15) . . . . ? N2 Na1 N4 Zn1 -164.43(6) . . . . ? N1 Na1 N4 Zn1 100.48(9) . . . . ? N3 Na1 N4 Zn1 -38.27(7) . . . . ? C37 Na1 N4 Zn1 9.73(6) . . . . ? C32 Na1 N4 Zn1 -7.49(8) . . . . ? C44 N4 C40 C46 163.9(2) . . . . ? Zn1 N4 C40 C46 29.6(2) . . . . ? Na1 N4 C40 C46 -66.5(2) . . . . ? C44 N4 C40 C45 -78.6(3) . . . . ? Zn1 N4 C40 C45 147.05(17) . . . . ? Na1 N4 C40 C45 51.0(2) . . . . ? C44 N4 C40 C41 45.6(3) . . . . ? Zn1 N4 C40 C41 -88.73(19) . . . . ? Na1 N4 C40 C41 175.18(14) . . . . ? N4 C40 C41 C42 -52.2(3) . . . . ? C46 C40 C41 C42 -170.5(2) . . . . ? C45 C40 C41 C42 75.0(3) . . . . ? C40 C41 C42 C43 58.2(3) . . . . ? C41 C42 C43 C44 -58.2(3) . . . . ? C40 N4 C44 C47 -163.94(19) . . . . ? Zn1 N4 C44 C47 -28.0(2) . . . . ? Na1 N4 C44 C47 64.2(2) . . . . ? C40 N4 C44 C43 -45.3(3) . . . . ? Zn1 N4 C44 C43 90.7(2) . . . . ? Na1 N4 C44 C43 -177.12(16) . . . . ? C40 N4 C44 C48 79.9(2) . . . . ? Zn1 N4 C44 C48 -144.18(16) . . . . ? Na1 N4 C44 C48 -52.0(2) . . . . ? C42 C43 C44 N4 51.7(3) . . . . ? C42 C43 C44 C47 171.2(2) . . . . ? C42 C43 C44 C48 -74.8(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.804 _refine_diff_density_min -0.289 _refine_diff_density_rms 0.062 #===END