# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name "Charles O'Hara" _publ_contact_author_email charlie.ohara@strath.ac.uk loop_ _publ_author_name J.J.Crawford B.J.Fleming A.R.Kennedy J.Klett C.T.O'Hara ; S.A.Orr ; data_jkcben11 _database_code_depnum_ccdc_archive 'CCDC 807682' #TrackingRef '- updated cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H60 N3 Na O Zn' _chemical_formula_weight 639.23 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 monoclinic _symmetry_space_group_name_H-M P21/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 10.2426(6) _cell_length_b 19.6573(15) _cell_length_c 36.846(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.903(6) _cell_angle_gamma 90.00 _cell_volume 7391.5(9) _cell_formula_units_Z 8 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 6857 _cell_measurement_theta_min 3.13 _cell_measurement_theta_max 30.16 _exptl_crystal_description sliver _exptl_crystal_colour blue _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.149 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2768 _exptl_absorpt_coefficient_mu 0.706 _exptl_absorpt_correction_T_min 0.50172 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _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 ; One of the two independant molecules has been modelled with TMP and But ligands disordered over two sites. Bond length restraints have been applied to both and restraints have also been applied to the thermal parameters for the But. ; _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 'Oxford Diffraction Xcalibur E' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 49503 _diffrn_reflns_av_R_equivalents 0.0842 _diffrn_reflns_av_sigmaI/netI 0.1959 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -45 _diffrn_reflns_limit_l_max 45 _diffrn_reflns_theta_min 3.14 _diffrn_reflns_theta_max 26.00 _reflns_number_total 14502 _reflns_number_gt 6256 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Oxford Diffraction Collection Software' _computing_cell_refinement 'Oxford Diffraction Reduction Software' _computing_data_reduction 'Oxford Diffraction Reduction Software' _computing_structure_solution SIR97 _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^)+(0.0332P)^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 14502 _refine_ls_number_parameters 786 _refine_ls_number_restraints 49 _refine_ls_R_factor_all 0.1366 _refine_ls_R_factor_gt 0.0491 _refine_ls_wR_factor_ref 0.0910 _refine_ls_wR_factor_gt 0.0801 _refine_ls_goodness_of_fit_ref 0.762 _refine_ls_restrained_S_all 0.766 _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 0.37492(10) 0.48163(6) 0.16583(3) 0.0308(3) Uani 1 1 d . . . Zn1 Zn 0.12754(3) 0.565519(19) 0.182874(11) 0.02677(11) Uani 1 1 d . . . Na2 Na 0.18538(10) 0.53256(6) 0.61941(3) 0.0330(3) Uani 1 1 d . . . Zn2 Zn 0.42716(3) 0.44879(2) 0.599441(12) 0.04106(14) Uani 1 1 d . A . C1 C -0.0597(3) 0.59128(17) 0.18548(10) 0.0308(9) Uani 1 1 d . . . C11 C -0.1375(3) 0.53019(19) 0.19681(11) 0.0586(13) Uani 1 1 d . . . H11A H -0.2292 0.5434 0.1983 0.088 Uiso 1 1 calc R . . H11B H -0.1007 0.5140 0.2207 0.088 Uiso 1 1 calc R . . H11C H -0.1328 0.4938 0.1788 0.088 Uiso 1 1 calc R . . C12 C -0.1185(3) 0.61570(19) 0.14815(10) 0.0475(11) Uani 1 1 d . . . H12A H -0.2096 0.6297 0.1499 0.071 Uiso 1 1 calc R . . H12B H -0.1157 0.5786 0.1304 0.071 Uiso 1 1 calc R . . H12C H -0.0678 0.6544 0.1402 0.071 Uiso 1 1 calc R . . C13 C -0.0727(3) 0.64870(18) 0.21287(10) 0.0446(11) Uani 1 1 d . . . H13A H -0.1652 0.6610 0.2134 0.067 Uiso 1 1 calc R . . H13B H -0.0231 0.6884 0.2057 0.067 Uiso 1 1 calc R . . H13C H -0.0380 0.6336 0.2371 0.067 Uiso 1 1 calc R . . O2 O 0.15577(18) 0.47392(11) 0.16009(6) 0.0308(6) Uani 1 1 d . . . C21 C 0.0689(3) 0.42901(17) 0.14698(9) 0.0274(8) Uani 1 1 d . . . C22 C -0.0009(3) 0.42606(17) 0.11344(10) 0.0322(9) Uani 1 1 d . . . C23 C -0.0163(3) 0.47305(19) 0.08332(11) 0.0440(10) Uani 1 1 d . . . H63A H 0.0290 0.5153 0.0849 0.053 Uiso 1 1 calc R . . C24 C -0.0940(3) 0.4582(2) 0.05281(11) 0.0481(11) Uani 1 1 d . . . H64A H -0.1079 0.4924 0.0347 0.058 Uiso 1 1 calc R . . C25 C -0.1603(3) 0.3895(2) 0.04605(11) 0.0470(11) Uani 1 1 d . . . H25A H -0.2544 0.3983 0.0378 0.056 Uiso 1 1 calc R . . C26 C -0.1573(3) 0.34825(19) 0.08090(10) 0.0405(10) Uani 1 1 d . . . H66A H -0.2116 0.3092 0.0815 0.049 Uiso 1 1 calc R . . C27 C -0.0810(3) 0.36500(17) 0.11076(10) 0.0302(9) Uani 1 1 d . . . C28 C -0.0602(3) 0.33038(17) 0.14622(9) 0.0246(8) Uani 1 1 d . . . C29 C -0.1112(3) 0.27142(17) 0.15993(10) 0.0290(9) Uani 1 1 d . . . H69A H -0.1705 0.2440 0.1451 0.035 Uiso 1 1 calc R . . C210 C -0.0743(3) 0.25302(18) 0.19565(11) 0.0367(10) Uani 1 1 d . . . H61J H -0.1091 0.2129 0.2054 0.044 Uiso 1 1 calc R . . C211 C 0.0125(3) 0.2926(2) 0.21707(10) 0.0376(10) Uani 1 1 d . . . H61K H 0.0363 0.2795 0.2416 0.045 Uiso 1 1 calc R . . C212 C 0.0654(3) 0.35084(18) 0.20362(10) 0.0322(9) Uani 1 1 d . . . H61L H 0.1254 0.3776 0.2186 0.039 Uiso 1 1 calc R . . C213 C 0.0303(3) 0.36973(17) 0.16828(10) 0.0245(8) Uani 1 1 d . . . C20 C -0.1000(4) 0.3498(2) 0.01537(11) 0.0514(11) Uani 1 1 d . . . C214 C 0.0490(4) 0.3421(2) 0.02542(12) 0.0817(15) Uani 1 1 d . . . H61G H 0.0866 0.3126 0.0076 0.123 Uiso 1 1 calc R . . H61H H 0.0641 0.3220 0.0497 0.123 Uiso 1 1 calc R . . H61I H 0.0907 0.3870 0.0253 0.123 Uiso 1 1 calc R . . C215 C -0.1215(4) 0.3871(2) -0.02081(11) 0.0756(14) Uani 1 1 d . . . H61D H -0.2155 0.3891 -0.0283 0.113 Uiso 1 1 calc R . . H61E H -0.0764 0.3628 -0.0393 0.113 Uiso 1 1 calc R . . H61F H -0.0866 0.4334 -0.0181 0.113 Uiso 1 1 calc R . . C216 C -0.1630(4) 0.2791(2) 0.01097(10) 0.0746(14) Uani 1 1 d . . . H61A H -0.2585 0.2838 0.0077 0.112 Uiso 1 1 calc R . . H61B H -0.1387 0.2518 0.0328 0.112 Uiso 1 1 calc R . . H61C H -0.1320 0.2565 -0.0104 0.112 Uiso 1 1 calc R . . N3 N 0.3123(2) 0.58785(13) 0.19404(7) 0.0254(7) Uani 1 1 d . . . C31 C 0.3581(3) 0.64551(17) 0.17188(9) 0.0277(9) Uani 1 1 d . . . C311 C 0.2762(3) 0.64427(18) 0.13548(9) 0.0395(10) Uani 1 1 d . . . H71A H 0.2848 0.5997 0.1240 0.059 Uiso 1 1 calc R . . H71B H 0.3071 0.6798 0.1196 0.059 Uiso 1 1 calc R . . H71C H 0.1841 0.6525 0.1394 0.059 Uiso 1 1 calc R . . C312 C 0.5033(3) 0.63776(17) 0.16411(9) 0.0381(10) Uani 1 1 d . . . H71D H 0.5166 0.5930 0.1533 0.057 Uiso 1 1 calc R . . H71E H 0.5592 0.6420 0.1869 0.057 Uiso 1 1 calc R . . H71F H 0.5261 0.6734 0.1471 0.057 Uiso 1 1 calc R . . C32 C 0.3398(3) 0.71442(18) 0.19007(11) 0.0452(11) Uani 1 1 d . . . H72A H 0.3826 0.7501 0.1763 0.054 Uiso 1 1 calc R . . H72B H 0.2451 0.7250 0.1890 0.054 Uiso 1 1 calc R . . C33 C 0.3960(4) 0.71619(19) 0.22929(12) 0.0577(12) Uani 1 1 d . . . H73A H 0.3778 0.7609 0.2402 0.069 Uiso 1 1 calc R . . H73B H 0.4921 0.7099 0.2306 0.069 Uiso 1 1 calc R . . C34 C 0.3344(3) 0.65979(19) 0.25041(10) 0.0487(11) Uani 1 1 d . . . H74A H 0.2397 0.6693 0.2511 0.058 Uiso 1 1 calc R . . H74B H 0.3747 0.6598 0.2758 0.058 Uiso 1 1 calc R . . C35 C 0.3514(3) 0.58942(17) 0.23377(9) 0.0299(9) Uani 1 1 d . . . C351 C 0.2619(3) 0.54016(18) 0.25191(9) 0.0441(10) Uani 1 1 d . . . H75A H 0.1712 0.5562 0.2483 0.066 Uiso 1 1 calc R . . H75B H 0.2887 0.5377 0.2781 0.066 Uiso 1 1 calc R . . H75C H 0.2684 0.4949 0.2411 0.066 Uiso 1 1 calc R . . C352 C 0.4930(3) 0.56406(19) 0.24361(9) 0.0466(10) Uani 1 1 d . . . H75D H 0.5057 0.5205 0.2315 0.070 Uiso 1 1 calc R . . H75E H 0.5078 0.5581 0.2700 0.070 Uiso 1 1 calc R . . H75F H 0.5552 0.5975 0.2355 0.070 Uiso 1 1 calc R . . N41 N 0.4491(3) 0.45330(15) 0.10610(7) 0.0379(8) Uani 1 1 d . . . C411 C 0.5587(4) 0.4911(2) 0.09423(11) 0.0711(14) Uani 1 1 d . . . H81A H 0.5850 0.4715 0.0715 0.107 Uiso 1 1 calc R . . H81B H 0.6323 0.4888 0.1130 0.107 Uiso 1 1 calc R . . H81C H 0.5331 0.5387 0.0901 0.107 Uiso 1 1 calc R . . C412 C 0.3345(4) 0.4615(2) 0.07913(10) 0.0717(14) Uani 1 1 d . . . H81D H 0.3555 0.4432 0.0556 0.108 Uiso 1 1 calc R . . H81E H 0.3127 0.5099 0.0765 0.108 Uiso 1 1 calc R . . H81F H 0.2595 0.4368 0.0875 0.108 Uiso 1 1 calc R . . C42 C 0.4831(3) 0.38125(18) 0.10985(9) 0.0425(10) Uani 1 1 d . . . H82A H 0.5251 0.3666 0.0879 0.051 Uiso 1 1 calc R . . H82B H 0.4014 0.3546 0.1108 0.051 Uiso 1 1 calc R . . C43 C 0.5723(3) 0.36505(18) 0.14268(10) 0.0436(10) Uani 1 1 d . . . H83A H 0.5956 0.3162 0.1419 0.052 Uiso 1 1 calc R . . H83B H 0.6541 0.3915 0.1416 0.052 Uiso 1 1 calc R . . N44 N 0.5188(2) 0.37919(14) 0.17747(7) 0.0284(7) Uani 1 1 d . . . C441 C 0.4247(3) 0.32623(19) 0.18560(10) 0.0504(11) Uani 1 1 d . . . H84A H 0.4674 0.2816 0.1856 0.076 Uiso 1 1 calc R . . H84B H 0.3502 0.3270 0.1670 0.076 Uiso 1 1 calc R . . H84C H 0.3936 0.3347 0.2096 0.076 Uiso 1 1 calc R . . C442 C 0.6251(3) 0.37982(18) 0.20630(9) 0.0412(10) Uani 1 1 d . . . H84D H 0.6697 0.3357 0.2071 0.062 Uiso 1 1 calc R . . H84E H 0.5895 0.3884 0.2297 0.062 Uiso 1 1 calc R . . H84F H 0.6876 0.4158 0.2015 0.062 Uiso 1 1 calc R . . C5 C 0.6117(6) 0.4259(3) 0.58927(15) 0.0397(13) Uiso 0.67 1 d PDU A 1 C51 C 0.7055(4) 0.4582(3) 0.61836(18) 0.0589(19) Uani 0.67 1 d PDU A 1 H51A H 0.7959 0.4490 0.6130 0.088 Uiso 0.67 1 calc PR A 1 H51B H 0.6905 0.4390 0.6422 0.088 Uiso 0.67 1 calc PR A 1 H51C H 0.6908 0.5074 0.6187 0.088 Uiso 0.67 1 calc PR A 1 C52 C 0.6266(15) 0.3477(4) 0.5912(5) 0.063(3) Uani 0.67 1 d PDU A 1 H52A H 0.5639 0.3266 0.5730 0.094 Uiso 0.67 1 calc PR A 1 H52B H 0.6093 0.3319 0.6156 0.094 Uiso 0.67 1 calc PR A 1 H52C H 0.7159 0.3351 0.5863 0.094 Uiso 0.67 1 calc PR A 1 C53 C 0.6447(5) 0.4519(4) 0.55218(17) 0.0586(19) Uani 0.67 1 d PDU A 1 H53A H 0.6388 0.5016 0.5517 0.088 Uiso 0.67 1 calc PR A 1 H53B H 0.5826 0.4328 0.5332 0.088 Uiso 0.67 1 calc PR A 1 H53C H 0.7339 0.4379 0.5478 0.088 Uiso 0.67 1 calc PR A 1 O6 O 0.39742(19) 0.54688(11) 0.61238(6) 0.0387(6) Uani 1 1 d . A . C61 C 0.4829(3) 0.59749(18) 0.61501(10) 0.0317(9) Uani 1 1 d . . . C62 C 0.5236(3) 0.63836(18) 0.58800(11) 0.0341(9) Uani 1 1 d . . . C63 C 0.4981(4) 0.6393(2) 0.54922(12) 0.0535(12) Uani 1 1 d . . . H23A H 0.4392 0.6070 0.5378 0.064 Uiso 1 1 calc R A . C64 C 0.5550(4) 0.6843(2) 0.52903(11) 0.0565(12) Uani 1 1 d . . . H24A H 0.5369 0.6815 0.5034 0.068 Uiso 1 1 calc R . . C65 C 0.6471(4) 0.7403(2) 0.54383(10) 0.0467(11) Uani 1 1 d . . . H65A H 0.7318 0.7334 0.5327 0.056 Uiso 1 1 calc R A . C66 C 0.6764(3) 0.73385(19) 0.58448(11) 0.0434(10) Uani 1 1 d . . . H26A H 0.7398 0.7633 0.5965 0.052 Uiso 1 1 calc R . . C67 C 0.6165(3) 0.68834(18) 0.60431(10) 0.0351(10) Uani 1 1 d . . . C68 C 0.6299(3) 0.67527(17) 0.64371(10) 0.0269(9) Uani 1 1 d . A . C69 C 0.7026(3) 0.70670(17) 0.67235(10) 0.0312(9) Uani 1 1 d . . . H29A H 0.7566 0.7448 0.6682 0.037 Uiso 1 1 calc R A . C610 C 0.6949(3) 0.68136(19) 0.70711(10) 0.0347(9) Uani 1 1 d . . . H21J H 0.7429 0.7026 0.7272 0.042 Uiso 1 1 calc R . . C611 C 0.6180(3) 0.62536(19) 0.71281(10) 0.0380(10) Uani 1 1 d . . . H21K H 0.6154 0.6079 0.7368 0.046 Uiso 1 1 calc R A . C612 C 0.5446(3) 0.59410(18) 0.68427(10) 0.0330(9) Uani 1 1 d . A . H21L H 0.4919 0.5556 0.6885 0.040 Uiso 1 1 calc R . . C613 C 0.5492(3) 0.61966(17) 0.64984(10) 0.0268(9) Uani 1 1 d . A . C60 C 0.5989(4) 0.8119(2) 0.53298(10) 0.0443(10) Uani 1 1 d . . . C614 C 0.4720(3) 0.8265(2) 0.55158(10) 0.0658(13) Uani 1 1 d . . . H21A H 0.4090 0.7896 0.5461 0.099 Uiso 1 1 calc R A . H21B H 0.4339 0.8696 0.5425 0.099 Uiso 1 1 calc R . . H21C H 0.4926 0.8296 0.5780 0.099 Uiso 1 1 calc R . . C615 C 0.5708(4) 0.8169(2) 0.49171(10) 0.0622(12) Uani 1 1 d . . . H21D H 0.6486 0.8030 0.4799 0.093 Uiso 1 1 calc R A . H21E H 0.5485 0.8640 0.4850 0.093 Uiso 1 1 calc R . . H21F H 0.4972 0.7871 0.4838 0.093 Uiso 1 1 calc R . . C616 C 0.6997(3) 0.86584(18) 0.54504(10) 0.0529(11) Uani 1 1 d . . . H21G H 0.7836 0.8547 0.5355 0.079 Uiso 1 1 calc R A . H21H H 0.7112 0.8673 0.5717 0.079 Uiso 1 1 calc R . . H21I H 0.6695 0.9103 0.5357 0.079 Uiso 1 1 calc R . . N7 N 0.2376(9) 0.4202(5) 0.60330(15) 0.0229(17) Uani 0.67 1 d PD A 1 C71 C 0.1857(5) 0.3940(3) 0.56748(16) 0.0288(18) Uiso 0.67 1 d PD A 1 C711 C 0.2449(5) 0.4368(3) 0.53755(14) 0.0385(15) Uiso 0.67 1 d PD A 1 H31A H 0.2197 0.4846 0.5400 0.058 Uiso 0.67 1 calc PR A 1 H31B H 0.2118 0.4199 0.5135 0.058 Uiso 0.67 1 calc PR A 1 H31C H 0.3407 0.4330 0.5403 0.058 Uiso 0.67 1 calc PR A 1 C712 C 0.0364(7) 0.4095(6) 0.5596(3) 0.0538(19) Uiso 0.67 1 d PD A 1 H31D H -0.0145 0.3690 0.5649 0.081 Uiso 0.67 1 calc PR A 1 H31E H 0.0180 0.4218 0.5339 0.081 Uiso 0.67 1 calc PR A 1 H31F H 0.0121 0.4473 0.5749 0.081 Uiso 0.67 1 calc PR A 1 C72 C 0.2184(5) 0.3185(2) 0.56105(15) 0.0370(14) Uiso 0.67 1 d PD A 1 H32A H 0.1695 0.3028 0.5383 0.044 Uiso 0.67 1 calc PR A 1 H32B H 0.3132 0.3140 0.5581 0.044 Uiso 0.67 1 calc PR A 1 C73 C 0.1846(5) 0.2755(3) 0.59130(13) 0.0416(15) Uiso 0.67 1 d PD A 1 H33A H 0.2138 0.2284 0.5871 0.050 Uiso 0.67 1 calc PR A 1 H33B H 0.0882 0.2749 0.5920 0.050 Uiso 0.67 1 calc PR A 1 C74 C 0.2485(6) 0.3008(3) 0.62870(17) 0.0512(18) Uiso 0.67 1 d PD A 1 H34A H 0.2159 0.2728 0.6484 0.061 Uiso 0.67 1 calc PR A 1 H34B H 0.3446 0.2946 0.6295 0.061 Uiso 0.67 1 calc PR A 1 C75 C 0.2184(5) 0.3758(3) 0.63563(17) 0.037(2) Uiso 0.67 1 d PD A 1 C751 C 0.0814(5) 0.3827(3) 0.64768(17) 0.0451(17) Uiso 0.67 1 d PD A 1 H35A H 0.0790 0.3638 0.6722 0.068 Uiso 0.67 1 calc PR A 1 H35B H 0.0196 0.3579 0.6307 0.068 Uiso 0.67 1 calc PR A 1 H35C H 0.0569 0.4309 0.6479 0.068 Uiso 0.67 1 calc PR A 1 C752 C 0.3051(6) 0.4020(4) 0.66780(18) 0.0526(17) Uiso 0.67 1 d PD A 1 H35D H 0.3971 0.3981 0.6627 0.079 Uiso 0.67 1 calc PR A 1 H35E H 0.2902 0.3752 0.6895 0.079 Uiso 0.67 1 calc PR A 1 H35F H 0.2843 0.4499 0.6721 0.079 Uiso 0.67 1 calc PR A 1 N7A N 0.260(2) 0.4220(12) 0.5947(3) 0.0229(17) Uani 0.33 1 d PD A 2 C100 C 0.1851(10) 0.4129(5) 0.5586(3) 0.026(4) Uiso 0.33 1 d PD A 2 C101 C 0.0366(12) 0.4011(11) 0.5619(6) 0.033 Uiso 0.33 1 d PD A 2 H10A H -0.0057 0.4451 0.5667 0.040 Uiso 0.33 1 calc PR A 2 H10B H -0.0043 0.3833 0.5385 0.040 Uiso 0.33 1 calc PR A 2 C102 C 0.0139(9) 0.3521(5) 0.5918(3) 0.036 Uiso 0.33 1 d PD A 2 H10C H 0.0401 0.3062 0.5839 0.040 Uiso 0.33 1 calc PR A 2 H10D H -0.0814 0.3506 0.5945 0.040 Uiso 0.33 1 calc PR A 2 C103 C 0.0852(10) 0.3661(8) 0.6298(3) 0.074(5) Uiso 0.33 1 d PD A 2 H10E H 0.0703 0.3283 0.6468 0.088 Uiso 0.33 1 calc PR A 2 H10F H 0.0531 0.4088 0.6401 0.088 Uiso 0.33 1 calc PR A 2 C104 C 0.2328(9) 0.3720(5) 0.6238(3) 0.032(4) Uiso 0.33 1 d PD A 2 C105 C 0.2286(12) 0.3493(6) 0.5392(4) 0.082(5) Uiso 0.33 1 d PD A 2 H10G H 0.2177 0.3094 0.5545 0.123 Uiso 0.33 1 calc PR A 2 H10H H 0.3210 0.3538 0.5345 0.123 Uiso 0.33 1 calc PR A 2 H10I H 0.1751 0.3440 0.5160 0.123 Uiso 0.33 1 calc PR A 2 C106 C 0.2145(14) 0.4755(6) 0.5365(4) 0.069(4) Uiso 0.33 1 d PD A 2 H10J H 0.2118 0.5161 0.5518 0.103 Uiso 0.33 1 calc PR A 2 H10K H 0.1489 0.4795 0.5156 0.103 Uiso 0.33 1 calc PR A 2 H10L H 0.3019 0.4710 0.5277 0.103 Uiso 0.33 1 calc PR A 2 C107 C 0.3272(13) 0.3907(8) 0.6576(4) 0.0526(17) Uiso 0.33 1 d PD A 2 H10M H 0.4174 0.3920 0.6506 0.079 Uiso 0.33 1 calc PR A 2 H10N H 0.3202 0.3565 0.6767 0.079 Uiso 0.33 1 calc PR A 2 H10O H 0.3036 0.4355 0.6667 0.079 Uiso 0.33 1 calc PR A 2 C108 C 0.2763(8) 0.29896(17) 0.61418(8) 0.078(6) Uiso 0.33 1 d PD A 2 H10P H 0.2465 0.2889 0.5888 0.116 Uiso 0.33 1 calc PR A 2 H10Q H 0.2377 0.2661 0.6302 0.116 Uiso 0.33 1 calc PR A 2 H10R H 0.3720 0.2958 0.6175 0.116 Uiso 0.33 1 calc PR A 2 N81 N 0.0586(3) 0.62921(13) 0.59448(8) 0.0465(9) Uani 1 1 d R A 2 C811 C 0.1616(3) 0.67523(13) 0.58452(10) 0.0826(15) Uani 1 1 d R A 2 H41A H 0.1235 0.7198 0.5782 0.124 Uiso 1 1 d R A 2 H41B H 0.2025 0.6566 0.5636 0.124 Uiso 1 1 d R A 2 H41C H 0.2279 0.6801 0.6051 0.124 Uiso 1 1 d R A 2 C812 C -0.0343(4) 0.6200(3) 0.56304(12) 0.0985(18) Uani 1 1 d . A 2 H41D H -0.0726 0.6640 0.5556 0.148 Uiso 1 1 calc R A 2 H41E H -0.1039 0.5889 0.5692 0.148 Uiso 1 1 calc R A 2 H41F H 0.0107 0.6007 0.5430 0.148 Uiso 1 1 calc R A 2 C82 C -0.0097(4) 0.6569(2) 0.62450(13) 0.0683(13) Uani 1 1 d . A 2 H42A H -0.0274 0.7057 0.6195 0.082 Uiso 1 1 calc R A 2 H42B H -0.0954 0.6337 0.6246 0.082 Uiso 1 1 calc R A 2 C83 C 0.0573(4) 0.6511(2) 0.66050(13) 0.0727(14) Uani 1 1 d . A 2 H43A H 0.0032 0.6737 0.6780 0.087 Uiso 1 1 calc R A 2 H43B H 0.1409 0.6765 0.6608 0.087 Uiso 1 1 calc R A 2 N84 N 0.0866(3) 0.58173(16) 0.67366(8) 0.0421(8) Uani 1 1 d . A 2 C841 C -0.0283(4) 0.5490(2) 0.68528(11) 0.0846(16) Uani 1 1 d . A 2 H44A H -0.0640 0.5763 0.7044 0.127 Uiso 1 1 calc R A 2 H44B H -0.0049 0.5037 0.6949 0.127 Uiso 1 1 calc R A 2 H44C H -0.0942 0.5446 0.6645 0.127 Uiso 1 1 calc R A 2 C842 C 0.1842(3) 0.5878(2) 0.70496(10) 0.0714(14) Uani 1 1 d . A 2 H44D H 0.1471 0.6139 0.7243 0.107 Uiso 1 1 calc R A 2 H44E H 0.2620 0.6111 0.6975 0.107 Uiso 1 1 calc R A 2 H44F H 0.2086 0.5423 0.7141 0.107 Uiso 1 1 calc R A 2 C5A C 0.6072(12) 0.4153(7) 0.6007(3) 0.0397(13) Uiso 0.33 1 d PD A 2 C51A C 0.6609(15) 0.4631(8) 0.5728(4) 0.082(6) Uiso 0.33 1 d PD A 2 H51D H 0.6963 0.5042 0.5852 0.123 Uiso 0.33 1 calc PR A 2 H51E H 0.5903 0.4758 0.5544 0.123 Uiso 0.33 1 calc PR A 2 H51F H 0.7307 0.4401 0.5610 0.123 Uiso 0.33 1 calc PR A 2 C52A C 0.6853(14) 0.4208(8) 0.6373(3) 0.081(6) Uiso 0.33 1 d PD A 2 H52D H 0.6575 0.3852 0.6535 0.121 Uiso 0.33 1 calc PR A 2 H52E H 0.6703 0.4656 0.6479 0.121 Uiso 0.33 1 calc PR A 2 H52F H 0.7787 0.4155 0.6340 0.121 Uiso 0.33 1 calc PR A 2 C53A C 0.635(4) 0.3471(11) 0.5829(10) 0.077(10) Uiso 0.33 1 d PD A 2 H53D H 0.7285 0.3368 0.5867 0.116 Uiso 0.33 1 calc PR A 2 H53E H 0.6085 0.3496 0.5567 0.116 Uiso 0.33 1 calc PR A 2 H53F H 0.5846 0.3111 0.5938 0.116 Uiso 0.33 1 calc PR A 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 Na1 0.0285(7) 0.0300(8) 0.0339(9) -0.0056(7) 0.0028(6) 0.0083(6) Zn1 0.0209(2) 0.0251(2) 0.0346(3) 0.0008(2) 0.00443(17) 0.00142(19) Na2 0.0301(7) 0.0289(8) 0.0398(9) -0.0014(7) 0.0018(6) 0.0014(6) Zn2 0.0249(2) 0.0348(3) 0.0615(3) -0.0121(3) -0.0080(2) 0.0022(2) C1 0.0265(19) 0.027(2) 0.039(3) -0.001(2) 0.0026(17) 0.0028(17) C11 0.027(2) 0.047(3) 0.106(4) 0.003(3) 0.032(2) 0.0035(19) C12 0.028(2) 0.053(3) 0.060(3) -0.005(2) -0.0016(19) 0.0118(19) C13 0.034(2) 0.042(3) 0.059(3) -0.009(2) 0.0103(19) 0.0047(19) O2 0.0279(13) 0.0247(14) 0.0407(16) -0.0081(12) 0.0080(11) -0.0076(11) C21 0.0270(19) 0.026(2) 0.030(2) -0.005(2) 0.0080(16) -0.0017(17) C22 0.041(2) 0.023(2) 0.033(2) 0.007(2) 0.0064(18) -0.0069(18) C23 0.050(2) 0.034(2) 0.048(3) 0.003(2) 0.003(2) -0.012(2) C24 0.049(2) 0.048(3) 0.048(3) 0.017(2) 0.006(2) -0.002(2) C25 0.037(2) 0.051(3) 0.052(3) 0.009(3) 0.002(2) -0.007(2) C26 0.037(2) 0.039(3) 0.045(3) 0.006(2) 0.0049(19) -0.0055(19) C27 0.031(2) 0.029(2) 0.031(3) 0.000(2) 0.0035(18) -0.0044(18) C28 0.0240(19) 0.022(2) 0.029(2) 0.0015(19) 0.0091(16) 0.0043(16) C29 0.0250(19) 0.030(2) 0.033(3) -0.002(2) 0.0095(17) 0.0017(17) C210 0.034(2) 0.033(2) 0.045(3) 0.008(2) 0.0125(19) 0.0004(19) C211 0.036(2) 0.052(3) 0.025(2) 0.009(2) 0.0040(18) 0.007(2) C212 0.0235(19) 0.036(2) 0.038(3) 0.000(2) 0.0093(17) 0.0021(18) C213 0.0233(19) 0.027(2) 0.025(2) -0.0015(19) 0.0090(16) 0.0057(16) C20 0.066(3) 0.049(3) 0.039(3) 0.000(2) 0.010(2) -0.009(2) C214 0.066(3) 0.099(4) 0.082(4) -0.006(3) 0.019(3) 0.004(3) C215 0.102(3) 0.087(4) 0.036(3) 0.013(3) -0.007(2) -0.040(3) C216 0.116(4) 0.072(4) 0.037(3) -0.009(3) 0.016(2) -0.025(3) N3 0.0225(14) 0.0255(17) 0.0290(19) 0.0000(15) 0.0071(13) 0.0006(13) C31 0.0208(19) 0.028(2) 0.036(3) 0.003(2) 0.0094(17) -0.0018(16) C311 0.027(2) 0.044(3) 0.047(3) 0.018(2) 0.0056(18) 0.0033(18) C312 0.035(2) 0.037(2) 0.044(3) -0.001(2) 0.0096(17) -0.0046(18) C32 0.043(2) 0.027(2) 0.069(3) 0.003(2) 0.021(2) 0.0013(19) C33 0.066(3) 0.033(3) 0.077(4) -0.024(3) 0.028(3) -0.007(2) C34 0.050(2) 0.053(3) 0.045(3) -0.018(2) 0.014(2) -0.005(2) C35 0.029(2) 0.032(2) 0.029(2) -0.010(2) 0.0059(17) -0.0039(17) C351 0.045(2) 0.052(3) 0.034(3) 0.009(2) 0.0037(18) -0.001(2) C352 0.038(2) 0.063(3) 0.038(3) 0.003(2) -0.0044(17) 0.006(2) N41 0.0468(19) 0.032(2) 0.035(2) 0.0029(16) 0.0039(15) 0.0136(16) C411 0.093(3) 0.056(3) 0.072(3) -0.002(3) 0.050(3) 0.001(3) C412 0.080(3) 0.083(4) 0.049(3) -0.008(3) -0.007(2) 0.040(3) C42 0.057(2) 0.040(3) 0.031(3) -0.007(2) 0.010(2) 0.010(2) C43 0.045(2) 0.043(3) 0.044(3) 0.003(2) 0.010(2) 0.020(2) N44 0.0260(16) 0.0319(19) 0.028(2) -0.0039(15) 0.0064(14) 0.0007(14) C441 0.060(3) 0.046(3) 0.045(3) -0.004(2) 0.008(2) -0.012(2) C442 0.037(2) 0.044(3) 0.043(3) 0.002(2) 0.0013(19) 0.0058(19) C51 0.019(3) 0.076(5) 0.078(5) -0.040(4) -0.017(3) 0.011(3) C52 0.043(5) 0.046(4) 0.097(9) -0.030(4) -0.007(6) 0.028(3) C53 0.026(3) 0.084(5) 0.066(4) -0.020(4) 0.007(3) 0.013(3) O6 0.0288(13) 0.0287(15) 0.0588(18) -0.0029(13) 0.0044(11) -0.0077(12) C61 0.025(2) 0.025(2) 0.044(3) -0.002(2) 0.0013(19) 0.0034(18) C62 0.034(2) 0.033(2) 0.034(3) -0.004(2) -0.0058(18) -0.0052(18) C63 0.064(3) 0.047(3) 0.046(3) 0.002(3) -0.010(2) -0.017(2) C64 0.081(3) 0.051(3) 0.036(3) -0.002(2) -0.009(2) -0.008(3) C65 0.057(3) 0.046(3) 0.037(3) 0.002(2) 0.002(2) 0.003(2) C66 0.049(2) 0.039(3) 0.042(3) -0.002(2) 0.000(2) -0.012(2) C67 0.038(2) 0.029(2) 0.037(3) 0.000(2) 0.0014(19) -0.0083(19) C68 0.0245(19) 0.023(2) 0.033(3) -0.0049(19) 0.0010(17) 0.0024(17) C69 0.0258(19) 0.030(2) 0.038(3) -0.001(2) 0.0022(18) -0.0025(17) C610 0.037(2) 0.038(3) 0.028(3) -0.004(2) -0.0032(18) 0.0058(19) C611 0.040(2) 0.040(3) 0.035(3) 0.008(2) 0.010(2) 0.013(2) C612 0.028(2) 0.029(2) 0.043(3) 0.000(2) 0.0075(19) -0.0022(17) C613 0.0216(19) 0.026(2) 0.033(3) -0.002(2) 0.0069(17) 0.0028(17) C60 0.052(3) 0.049(3) 0.032(3) 0.004(2) 0.005(2) 0.000(2) C614 0.059(3) 0.088(4) 0.051(3) -0.006(3) 0.010(2) 0.008(3) C615 0.089(3) 0.061(3) 0.038(3) 0.006(2) 0.013(2) 0.006(3) C616 0.062(3) 0.040(3) 0.059(3) 0.001(2) 0.019(2) -0.006(2) N7 0.019(4) 0.033(2) 0.018(3) -0.001(3) 0.008(3) -0.001(2) N7A 0.019(4) 0.033(2) 0.018(3) -0.001(3) 0.008(3) -0.001(2) N81 0.048(2) 0.050(2) 0.042(2) 0.0077(19) 0.0035(18) 0.0141(18) C811 0.090(3) 0.059(3) 0.100(4) 0.032(3) 0.022(3) 0.012(3) C812 0.096(4) 0.117(5) 0.075(4) -0.011(3) -0.036(3) 0.052(3) C82 0.079(3) 0.046(3) 0.080(4) -0.009(3) 0.008(3) 0.023(3) C83 0.075(3) 0.074(4) 0.068(4) -0.024(3) 0.001(3) 0.022(3) N84 0.0364(18) 0.052(2) 0.038(2) -0.0053(18) 0.0047(15) 0.0028(17) C841 0.056(3) 0.111(4) 0.091(4) -0.019(3) 0.032(3) -0.034(3) C842 0.052(3) 0.107(4) 0.054(3) -0.022(3) -0.003(2) 0.007(3) _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 O2 2.242(2) . ? Na1 N3 2.442(3) . ? Na1 N41 2.453(3) . ? Na1 N44 2.511(3) . ? Na1 C42 3.125(4) . ? Na1 Zn1 3.1314(11) . ? Zn1 N3 1.952(2) . ? Zn1 C1 1.994(3) . ? Zn1 O2 2.018(2) . ? Na2 O6 2.227(2) . ? Na2 N7 2.361(11) . ? Na2 N81 2.436(3) . ? Na2 N7A 2.50(3) . ? Na2 N84 2.510(3) . ? Na2 Zn2 3.1140(12) . ? Na2 C83 3.128(4) . ? Zn2 N7A 1.786(18) . ? Zn2 C5A 1.955(14) . ? Zn2 C5 2.009(7) . ? Zn2 O6 2.016(2) . ? Zn2 N7 2.038(8) . ? C1 C11 1.519(4) . ? C1 C13 1.528(4) . ? C1 C12 1.531(4) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? O2 C21 1.316(3) . ? C21 C22 1.375(4) . ? C21 C213 1.478(4) . ? C22 C23 1.442(4) . ? C22 C27 1.453(4) . ? C23 C24 1.353(4) . ? C23 H63A 0.9500 . ? C24 C25 1.523(5) . ? C24 H64A 0.9500 . ? C25 C26 1.516(5) . ? C25 C20 1.545(5) . ? C25 H25A 1.0000 . ? C26 C27 1.335(4) . ? C26 H66A 0.9500 . ? C27 C28 1.473(4) . ? C28 C29 1.384(4) . ? C28 C213 1.410(4) . ? C29 C210 1.386(4) . ? C29 H69A 0.9500 . ? C210 C211 1.378(4) . ? C210 H61J 0.9500 . ? C211 C212 1.377(4) . ? C211 H61K 0.9500 . ? C212 C213 1.372(4) . ? C212 H61L 0.9500 . ? C20 C215 1.521(5) . ? C20 C216 1.536(5) . ? C20 C214 1.547(5) . ? C214 H61G 0.9800 . ? C214 H61H 0.9800 . ? C214 H61I 0.9800 . ? C215 H61D 0.9800 . ? C215 H61E 0.9800 . ? C215 H61F 0.9800 . ? C216 H61A 0.9800 . ? C216 H61B 0.9800 . ? C216 H61C 0.9800 . ? N3 C35 1.485(4) . ? N3 C31 1.496(4) . ? C31 C311 1.520(4) . ? C31 C32 1.530(4) . ? C31 C312 1.545(4) . ? C311 H71A 0.9800 . ? C311 H71B 0.9800 . ? C311 H71C 0.9800 . ? C312 H71D 0.9800 . ? C312 H71E 0.9800 . ? C312 H71F 0.9800 . ? C32 C33 1.509(5) . ? C32 H72A 0.9900 . ? C32 H72B 0.9900 . ? C33 C34 1.522(5) . ? C33 H73A 0.9900 . ? C33 H73B 0.9900 . ? C34 C35 1.529(4) . ? C34 H74A 0.9900 . ? C34 H74B 0.9900 . ? C35 C351 1.526(4) . ? C35 C352 1.547(4) . ? C351 H75A 0.9800 . ? C351 H75B 0.9800 . ? C351 H75C 0.9800 . ? C352 H75D 0.9800 . ? C352 H75E 0.9800 . ? C352 H75F 0.9800 . ? N41 C411 1.445(4) . ? N41 C42 1.462(4) . ? N41 C412 1.480(4) . ? C411 H81A 0.9800 . ? C411 H81B 0.9800 . ? C411 H81C 0.9800 . ? C412 H81D 0.9800 . ? C412 H81E 0.9800 . ? C412 H81F 0.9800 . ? C42 C43 1.487(4) . ? C42 H82A 0.9900 . ? C42 H82B 0.9900 . ? C43 N44 1.463(4) . ? C43 H83A 0.9900 . ? C43 H83B 0.9900 . ? N44 C442 1.454(4) . ? N44 C441 1.467(4) . ? C441 H84A 0.9800 . ? C441 H84B 0.9800 . ? C441 H84C 0.9800 . ? C442 H84D 0.9800 . ? C442 H84E 0.9800 . ? C442 H84F 0.9800 . ? C5 C51 1.516(6) . ? C5 C53 1.524(6) . ? C5 C52 1.546(8) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? O6 C61 1.323(4) . ? C61 C62 1.371(5) . ? C61 C613 1.466(4) . ? C62 C63 1.431(5) . ? C62 C67 1.461(4) . ? C63 C64 1.323(5) . ? C63 H23A 0.9500 . ? C64 C65 1.520(5) . ? C64 H24A 0.9500 . ? C65 C66 1.508(5) . ? C65 C60 1.533(5) . ? C65 H65A 1.0000 . ? C66 C67 1.336(4) . ? C66 H26A 0.9500 . ? C67 C68 1.469(4) . ? C68 C69 1.384(4) . ? C68 C613 1.400(4) . ? C69 C610 1.383(4) . ? C69 H29A 0.9500 . ? C610 C611 1.380(4) . ? C610 H21J 0.9500 . ? C611 C612 1.383(4) . ? C611 H21K 0.9500 . ? C612 C613 1.369(4) . ? C612 H21L 0.9500 . ? C60 C616 1.521(5) . ? C60 C615 1.527(4) . ? C60 C614 1.547(4) . ? C614 H21A 0.9800 . ? C614 H21B 0.9800 . ? C614 H21C 0.9800 . ? C615 H21D 0.9800 . ? C615 H21E 0.9800 . ? C615 H21F 0.9800 . ? C616 H21G 0.9800 . ? C616 H21H 0.9800 . ? C616 H21I 0.9800 . ? N7 C71 1.473(6) . ? N7 C75 1.503(6) . ? C71 C72 1.543(6) . ? C71 C711 1.552(6) . ? C71 C712 1.562(6) . ? C711 H31A 0.9800 . ? C711 H31B 0.9800 . ? C711 H31C 0.9800 . ? C712 H31D 0.9800 . ? C712 H31E 0.9800 . ? C712 H31F 0.9800 . ? C72 C73 1.463(5) . ? C72 H32A 0.9900 . ? C72 H32B 0.9900 . ? C73 C74 1.556(6) . ? C73 H33A 0.9900 . ? C73 H33B 0.9900 . ? C74 C75 1.533(6) . ? C74 H34A 0.9900 . ? C74 H34B 0.9900 . ? C75 C752 1.509(6) . ? C75 C751 1.513(6) . ? C751 H35A 0.9800 . ? C751 H35B 0.9800 . ? C751 H35C 0.9800 . ? C752 H35D 0.9800 . ? C752 H35E 0.9800 . ? C752 H35F 0.9800 . ? N7A C100 1.488(9) . ? N7A C104 1.499(9) . ? C100 C106 1.520(9) . ? C100 C105 1.526(9) . ? C100 C101 1.553(9) . ? C101 C102 1.498(10) . ? C101 H10A 0.9900 . ? C101 H10B 0.9900 . ? C102 C103 1.548(9) . ? C102 H10C 0.9900 . ? C102 H10D 0.9900 . ? C103 C104 1.550(9) . ? C103 H10E 0.9900 . ? C103 H10F 0.9900 . ? C104 C107 1.552(9) . ? C104 C108 1.554(8) . ? C105 H10G 0.9800 . ? C105 H10H 0.9800 . ? C105 H10I 0.9800 . ? C106 H10J 0.9800 . ? C106 H10K 0.9800 . ? C106 H10L 0.9800 . ? C107 H10M 0.9800 . ? C107 H10N 0.9800 . ? C107 H10O 0.9800 . ? C108 H10P 0.9800 . ? C108 H10Q 0.9800 . ? C108 H10R 0.9800 . ? N81 C812 1.446(4) . ? N81 C811 1.460(2) . ? N81 C82 1.463(4) . ? C811 H41A 0.9799 . ? C811 H41B 0.9800 . ? C811 H41C 0.9798 . ? C812 H41D 0.9800 . ? C812 H41E 0.9800 . ? C812 H41F 0.9800 . ? C82 C83 1.445(5) . ? C82 H42A 0.9900 . ? C82 H42B 0.9900 . ? C83 N84 1.470(5) . ? C83 H43A 0.9900 . ? C83 H43B 0.9900 . ? N84 C841 1.438(4) . ? N84 C842 1.465(4) . ? C841 H44A 0.9800 . ? C841 H44B 0.9800 . ? C841 H44C 0.9800 . ? C842 H44D 0.9800 . ? C842 H44E 0.9800 . ? C842 H44F 0.9800 . ? C5A C52A 1.510(9) . ? C5A C53A 1.530(10) . ? C5A C51A 1.531(9) . ? C51A H51D 0.9800 . ? C51A H51E 0.9800 . ? C51A H51F 0.9800 . ? C52A H52D 0.9800 . ? C52A H52E 0.9800 . ? C52A H52F 0.9800 . ? C53A H53D 0.9800 . ? C53A H53E 0.9800 . ? C53A H53F 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 O2 Na1 N3 78.50(8) . . ? O2 Na1 N41 106.52(10) . . ? N3 Na1 N41 133.52(11) . . ? O2 Na1 N44 122.03(9) . . ? N3 Na1 N44 141.70(10) . . ? N41 Na1 N44 75.45(9) . . ? O2 Na1 C42 107.67(9) . . ? N3 Na1 C42 160.30(10) . . ? N41 Na1 C42 27.12(9) . . ? N44 Na1 C42 50.97(9) . . ? O2 Na1 Zn1 39.98(6) . . ? N3 Na1 Zn1 38.55(6) . . ? N41 Na1 Zn1 128.13(8) . . ? N44 Na1 Zn1 149.47(8) . . ? C42 Na1 Zn1 143.46(8) . . ? N3 Zn1 C1 148.43(12) . . ? N3 Zn1 O2 96.75(9) . . ? C1 Zn1 O2 114.79(11) . . ? N3 Zn1 Na1 51.26(8) . . ? C1 Zn1 Na1 160.31(10) . . ? O2 Zn1 Na1 45.53(6) . . ? O6 Na2 N7 81.1(2) . . ? O6 Na2 N81 110.58(10) . . ? N7 Na2 N81 139.45(19) . . ? O6 Na2 N7A 74.7(4) . . ? N7 Na2 N7A 9.0(4) . . ? N81 Na2 N7A 135.2(3) . . ? O6 Na2 N84 120.50(10) . . ? N7 Na2 N84 132.54(15) . . ? N81 Na2 N84 76.21(11) . . ? N7A Na2 N84 141.4(3) . . ? O6 Na2 Zn2 40.20(6) . . ? N7 Na2 Zn2 40.88(19) . . ? N81 Na2 Zn2 137.09(9) . . ? N7A Na2 Zn2 35.0(4) . . ? N84 Na2 Zn2 140.77(8) . . ? O6 Na2 C83 114.56(11) . . ? N7 Na2 C83 158.80(17) . . ? N81 Na2 C83 50.90(11) . . ? N7A Na2 C83 167.8(3) . . ? N84 Na2 C83 27.53(10) . . ? Zn2 Na2 C83 152.03(9) . . ? N7A Zn2 C5A 142.9(9) . . ? N7A Zn2 C5 145.6(9) . . ? C5A Zn2 C5 13.7(4) . . ? N7A Zn2 O6 98.2(9) . . ? C5A Zn2 O6 118.6(4) . . ? C5 Zn2 O6 114.95(18) . . ? N7A Zn2 N7 9.6(6) . . ? C5A Zn2 N7 143.9(5) . . ? C5 Zn2 N7 150.3(4) . . ? O6 Zn2 N7 94.8(3) . . ? N7A Zn2 Na2 53.4(8) . . ? C5A Zn2 Na2 160.1(4) . . ? C5 Zn2 Na2 160.44(18) . . ? O6 Zn2 Na2 45.49(6) . . ? N7 Zn2 Na2 49.3(3) . . ? C11 C1 C13 109.0(3) . . ? C11 C1 C12 108.6(3) . . ? C13 C1 C12 108.2(3) . . ? C11 C1 Zn1 110.0(2) . . ? C13 C1 Zn1 111.0(2) . . ? C12 C1 Zn1 110.0(2) . . ? C1 C11 H11A 109.5 . . ? C1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C1 C12 H12A 109.5 . . ? C1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C1 C13 H13A 109.5 . . ? C1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C21 O2 Zn1 129.41(18) . . ? C21 O2 Na1 136.10(19) . . ? Zn1 O2 Na1 94.49(9) . . ? O2 C21 C22 129.9(3) . . ? O2 C21 C213 122.5(3) . . ? C22 C21 C213 107.6(3) . . ? C21 C22 C23 132.8(3) . . ? C21 C22 C27 110.1(3) . . ? C23 C22 C27 116.9(3) . . ? C24 C23 C22 121.3(3) . . ? C24 C23 H63A 119.4 . . ? C22 C23 H63A 119.4 . . ? C23 C24 C25 123.4(3) . . ? C23 C24 H64A 118.3 . . ? C25 C24 H64A 118.3 . . ? C26 C25 C24 111.0(3) . . ? C26 C25 C20 111.7(3) . . ? C24 C25 C20 111.5(3) . . ? C26 C25 H25A 107.5 . . ? C24 C25 H25A 107.5 . . ? C20 C25 H25A 107.5 . . ? C27 C26 C25 122.3(3) . . ? C27 C26 H66A 118.9 . . ? C25 C26 H66A 118.9 . . ? C26 C27 C22 123.2(3) . . ? C26 C27 C28 130.3(3) . . ? C22 C27 C28 106.5(3) . . ? C29 C28 C213 119.9(3) . . ? C29 C28 C27 132.9(3) . . ? C213 C28 C27 107.2(3) . . ? C28 C29 C210 119.0(3) . . ? C28 C29 H69A 120.5 . . ? C210 C29 H69A 120.5 . . ? C211 C210 C29 120.4(3) . . ? C211 C210 H61J 119.8 . . ? C29 C210 H61J 119.8 . . ? C212 C211 C210 121.2(3) . . ? C212 C211 H61K 119.4 . . ? C210 C211 H61K 119.4 . . ? C213 C212 C211 119.2(3) . . ? C213 C212 H61L 120.4 . . ? C211 C212 H61L 120.4 . . ? C212 C213 C28 120.3(3) . . ? C212 C213 C21 131.1(3) . . ? C28 C213 C21 108.6(3) . . ? C215 C20 C216 108.4(3) . . ? C215 C20 C25 111.2(4) . . ? C216 C20 C25 110.1(3) . . ? C215 C20 C214 108.9(3) . . ? C216 C20 C214 109.5(4) . . ? C25 C20 C214 108.8(3) . . ? C20 C214 H61G 109.5 . . ? C20 C214 H61H 109.5 . . ? H61G C214 H61H 109.5 . . ? C20 C214 H61I 109.5 . . ? H61G C214 H61I 109.5 . . ? H61H C214 H61I 109.5 . . ? C20 C215 H61D 109.5 . . ? C20 C215 H61E 109.5 . . ? H61D C215 H61E 109.5 . . ? C20 C215 H61F 109.5 . . ? H61D C215 H61F 109.5 . . ? H61E C215 H61F 109.5 . . ? C20 C216 H61A 109.5 . . ? C20 C216 H61B 109.5 . . ? H61A C216 H61B 109.5 . . ? C20 C216 H61C 109.5 . . ? H61A C216 H61C 109.5 . . ? H61B C216 H61C 109.5 . . ? C35 N3 C31 116.8(3) . . ? C35 N3 Zn1 112.81(18) . . ? C31 N3 Zn1 113.54(19) . . ? C35 N3 Na1 112.24(19) . . ? C31 N3 Na1 108.03(18) . . ? Zn1 N3 Na1 90.19(10) . . ? N3 C31 C311 107.1(3) . . ? N3 C31 C32 112.1(3) . . ? C311 C31 C32 108.8(3) . . ? N3 C31 C312 112.2(3) . . ? C311 C31 C312 107.6(3) . . ? C32 C31 C312 108.9(3) . . ? C31 C311 H71A 109.5 . . ? C31 C311 H71B 109.5 . . ? H71A C311 H71B 109.5 . . ? C31 C311 H71C 109.5 . . ? H71A C311 H71C 109.5 . . ? H71B C311 H71C 109.5 . . ? C31 C312 H71D 109.5 . . ? C31 C312 H71E 109.5 . . ? H71D C312 H71E 109.5 . . ? C31 C312 H71F 109.5 . . ? H71D C312 H71F 109.5 . . ? H71E C312 H71F 109.5 . . ? C33 C32 C31 112.9(3) . . ? C33 C32 H72A 109.0 . . ? C31 C32 H72A 109.0 . . ? C33 C32 H72B 109.0 . . ? C31 C32 H72B 109.0 . . ? H72A C32 H72B 107.8 . . ? C32 C33 C34 109.4(3) . . ? C32 C33 H73A 109.8 . . ? C34 C33 H73A 109.8 . . ? C32 C33 H73B 109.8 . . ? C34 C33 H73B 109.8 . . ? H73A C33 H73B 108.2 . . ? C33 C34 C35 112.8(3) . . ? C33 C34 H74A 109.0 . . ? C35 C34 H74A 109.0 . . ? C33 C34 H74B 109.0 . . ? C35 C34 H74B 109.0 . . ? H74A C34 H74B 107.8 . . ? N3 C35 C351 107.3(3) . . ? N3 C35 C34 112.6(3) . . ? C351 C35 C34 107.7(3) . . ? N3 C35 C352 113.1(2) . . ? C351 C35 C352 106.2(3) . . ? C34 C35 C352 109.5(3) . . ? C35 C351 H75A 109.5 . . ? C35 C351 H75B 109.5 . . ? H75A C351 H75B 109.5 . . ? C35 C351 H75C 109.5 . . ? H75A C351 H75C 109.5 . . ? H75B C351 H75C 109.5 . . ? C35 C352 H75D 109.5 . . ? C35 C352 H75E 109.5 . . ? H75D C352 H75E 109.5 . . ? C35 C352 H75F 109.5 . . ? H75D C352 H75F 109.5 . . ? H75E C352 H75F 109.5 . . ? C411 N41 C42 110.0(3) . . ? C411 N41 C412 109.4(3) . . ? C42 N41 C412 109.7(3) . . ? C411 N41 Na1 117.6(2) . . ? C42 N41 Na1 103.0(2) . . ? C412 N41 Na1 106.8(2) . . ? N41 C411 H81A 109.5 . . ? N41 C411 H81B 109.5 . . ? H81A C411 H81B 109.5 . . ? N41 C411 H81C 109.5 . . ? H81A C411 H81C 109.5 . . ? H81B C411 H81C 109.5 . . ? N41 C412 H81D 109.5 . . ? N41 C412 H81E 109.5 . . ? H81D C412 H81E 109.5 . . ? N41 C412 H81F 109.5 . . ? H81D C412 H81F 109.5 . . ? H81E C412 H81F 109.5 . . ? N41 C42 C43 114.2(3) . . ? N41 C42 Na1 49.90(16) . . ? C43 C42 Na1 80.00(19) . . ? N41 C42 H82A 108.7 . . ? C43 C42 H82A 108.7 . . ? Na1 C42 H82A 157.7 . . ? N41 C42 H82B 108.7 . . ? C43 C42 H82B 108.7 . . ? Na1 C42 H82B 87.9 . . ? H82A C42 H82B 107.6 . . ? N44 C43 C42 114.9(3) . . ? N44 C43 H83A 108.5 . . ? C42 C43 H83A 108.5 . . ? N44 C43 H83B 108.5 . . ? C42 C43 H83B 108.5 . . ? H83A C43 H83B 107.5 . . ? C442 N44 C43 109.2(2) . . ? C442 N44 C441 108.7(3) . . ? C43 N44 C441 110.2(3) . . ? C442 N44 Na1 120.6(2) . . ? C43 N44 Na1 105.13(19) . . ? C441 N44 Na1 102.56(19) . . ? N44 C441 H84A 109.5 . . ? N44 C441 H84B 109.5 . . ? H84A C441 H84B 109.5 . . ? N44 C441 H84C 109.5 . . ? H84A C441 H84C 109.5 . . ? H84B C441 H84C 109.5 . . ? N44 C442 H84D 109.5 . . ? N44 C442 H84E 109.5 . . ? H84D C442 H84E 109.5 . . ? N44 C442 H84F 109.5 . . ? H84D C442 H84F 109.5 . . ? H84E C442 H84F 109.5 . . ? C51 C5 C53 108.6(5) . . ? C51 C5 C52 109.2(8) . . ? C53 C5 C52 110.3(9) . . ? C51 C5 Zn2 108.9(4) . . ? C53 C5 Zn2 112.1(4) . . ? C52 C5 Zn2 107.7(6) . . ? C61 O6 Zn2 128.63(19) . . ? C61 O6 Na2 137.1(2) . . ? Zn2 O6 Na2 94.31(9) . . ? O6 C61 C62 128.9(3) . . ? O6 C61 C613 122.8(3) . . ? C62 C61 C613 108.3(3) . . ? C61 C62 C63 133.7(4) . . ? C61 C62 C67 108.9(3) . . ? C63 C62 C67 117.3(3) . . ? C64 C63 C62 121.2(4) . . ? C64 C63 H23A 119.4 . . ? C62 C63 H23A 119.4 . . ? C63 C64 C65 124.9(4) . . ? C63 C64 H24A 117.6 . . ? C65 C64 H24A 117.6 . . ? C66 C65 C64 111.1(3) . . ? C66 C65 C60 111.6(3) . . ? C64 C65 C60 113.2(3) . . ? C66 C65 H65A 106.8 . . ? C64 C65 H65A 106.8 . . ? C60 C65 H65A 106.8 . . ? C67 C66 C65 122.5(3) . . ? C67 C66 H26A 118.7 . . ? C65 C66 H26A 118.7 . . ? C66 C67 C62 122.6(4) . . ? C66 C67 C68 130.5(3) . . ? C62 C67 C68 106.9(3) . . ? C69 C68 C613 120.8(3) . . ? C69 C68 C67 132.4(3) . . ? C613 C68 C67 106.8(3) . . ? C610 C69 C68 118.4(3) . . ? C610 C69 H29A 120.8 . . ? C68 C69 H29A 120.8 . . ? C611 C610 C69 120.5(3) . . ? C611 C610 H21J 119.8 . . ? C69 C610 H21J 119.8 . . ? C610 C611 C612 121.3(4) . . ? C610 C611 H21K 119.4 . . ? C612 C611 H21K 119.4 . . ? C613 C612 C611 118.8(3) . . ? C613 C612 H21L 120.6 . . ? C611 C612 H21L 120.6 . . ? C612 C613 C68 120.2(3) . . ? C612 C613 C61 130.7(3) . . ? C68 C613 C61 109.1(3) . . ? C616 C60 C615 108.1(3) . . ? C616 C60 C65 111.6(3) . . ? C615 C60 C65 110.4(3) . . ? C616 C60 C614 108.4(3) . . ? C615 C60 C614 109.6(3) . . ? C65 C60 C614 108.6(3) . . ? C60 C614 H21A 109.5 . . ? C60 C614 H21B 109.5 . . ? H21A C614 H21B 109.5 . . ? C60 C614 H21C 109.5 . . ? H21A C614 H21C 109.5 . . ? H21B C614 H21C 109.5 . . ? C60 C615 H21D 109.5 . . ? C60 C615 H21E 109.5 . . ? H21D C615 H21E 109.5 . . ? C60 C615 H21F 109.5 . . ? H21D C615 H21F 109.5 . . ? H21E C615 H21F 109.5 . . ? C60 C616 H21G 109.5 . . ? C60 C616 H21H 109.5 . . ? H21G C616 H21H 109.5 . . ? C60 C616 H21I 109.5 . . ? H21G C616 H21I 109.5 . . ? H21H C616 H21I 109.5 . . ? C71 N7 C75 116.5(6) . . ? C71 N7 Zn2 107.9(4) . . ? C75 N7 Zn2 113.9(5) . . ? C71 N7 Na2 118.7(6) . . ? C75 N7 Na2 107.2(5) . . ? Zn2 N7 Na2 89.8(3) . . ? N7 C71 C72 114.1(6) . . ? N7 C71 C711 108.3(4) . . ? C72 C71 C711 108.0(4) . . ? N7 C71 C712 111.8(8) . . ? C72 C71 C712 112.4(6) . . ? C711 C71 C712 101.4(5) . . ? C73 C72 C71 111.7(4) . . ? C73 C72 H32A 109.3 . . ? C71 C72 H32A 109.3 . . ? C73 C72 H32B 109.3 . . ? C71 C72 H32B 109.3 . . ? H32A C72 H32B 107.9 . . ? C72 C73 C74 112.4(5) . . ? C72 C73 H33A 109.1 . . ? C74 C73 H33A 109.1 . . ? C72 C73 H33B 109.1 . . ? C74 C73 H33B 109.1 . . ? H33A C73 H33B 107.9 . . ? C75 C74 C73 112.3(5) . . ? C75 C74 H34A 109.1 . . ? C73 C74 H34A 109.1 . . ? C75 C74 H34B 109.1 . . ? C73 C74 H34B 109.1 . . ? H34A C74 H34B 107.9 . . ? N7 C75 C752 108.4(5) . . ? N7 C75 C751 111.6(5) . . ? C752 C75 C751 103.7(5) . . ? N7 C75 C74 112.6(6) . . ? C752 C75 C74 110.2(5) . . ? C751 C75 C74 109.9(5) . . ? C100 N7A C104 116.6(12) . . ? C100 N7A Zn2 122.6(10) . . ? C104 N7A Zn2 111.0(11) . . ? C100 N7A Na2 106.2(13) . . ? C104 N7A Na2 103.2(11) . . ? Zn2 N7A Na2 91.7(8) . . ? N7A C100 C106 105.8(10) . . ? N7A C100 C105 111.7(13) . . ? C106 C100 C105 109.3(9) . . ? N7A C100 C101 112.5(13) . . ? C106 C100 C101 113.7(10) . . ? C105 C100 C101 104.0(12) . . ? C102 C101 C100 111.5(10) . . ? C102 C101 H10A 109.3 . . ? C100 C101 H10A 109.3 . . ? C102 C101 H10B 109.3 . . ? C100 C101 H10B 109.3 . . ? H10A C101 H10B 108.0 . . ? C101 C102 C103 117.4(13) . . ? C101 C102 H10C 107.9 . . ? C103 C102 H10C 107.9 . . ? C101 C102 H10D 107.9 . . ? C103 C102 H10D 107.9 . . ? H10C C102 H10D 107.2 . . ? C102 C103 C104 105.9(9) . . ? C102 C103 H10E 110.5 . . ? C104 C103 H10E 110.5 . . ? C102 C103 H10F 110.5 . . ? C104 C103 H10F 110.5 . . ? H10E C103 H10F 108.7 . . ? N7A C104 C103 113.2(12) . . ? N7A C104 C107 106.1(10) . . ? C103 C104 C107 116.9(10) . . ? N7A C104 C108 111.6(13) . . ? C103 C104 C108 105.4(9) . . ? C107 C104 C108 103.4(8) . . ? C100 C105 H10G 109.5 . . ? C100 C105 H10H 109.5 . . ? H10G C105 H10H 109.5 . . ? C100 C105 H10I 109.5 . . ? H10G C105 H10I 109.5 . . ? H10H C105 H10I 109.5 . . ? C100 C106 H10J 109.5 . . ? C100 C106 H10K 109.5 . . ? H10J C106 H10K 109.5 . . ? C100 C106 H10L 109.5 . . ? H10J C106 H10L 109.5 . . ? H10K C106 H10L 109.5 . . ? C104 C107 H10M 109.5 . . ? C104 C107 H10N 109.5 . . ? H10M C107 H10N 109.5 . . ? C104 C107 H10O 109.5 . . ? H10M C107 H10O 109.5 . . ? H10N C107 H10O 109.5 . . ? C104 C108 H10P 109.5 . . ? C104 C108 H10Q 109.5 . . ? H10P C108 H10Q 109.5 . . ? C104 C108 H10R 109.5 . . ? H10P C108 H10R 109.5 . . ? H10Q C108 H10R 109.5 . . ? C812 N81 C811 108.4(3) . . ? C812 N81 C82 109.2(3) . . ? C811 N81 C82 111.2(2) . . ? C812 N81 Na2 119.8(2) . . ? C811 N81 Na2 101.79(8) . . ? C82 N81 Na2 106.2(2) . . ? N81 C811 H41A 109.5 . . ? N81 C811 H41B 109.5 . . ? H41A C811 H41B 109.5 . . ? N81 C811 H41C 109.5 . . ? H41A C811 H41C 109.5 . . ? H41B C811 H41C 109.4 . . ? N81 C812 H41D 109.5 . . ? N81 C812 H41E 109.5 . . ? H41D C812 H41E 109.5 . . ? N81 C812 H41F 109.5 . . ? H41D C812 H41F 109.5 . . ? H41E C812 H41F 109.5 . . ? C83 C82 N81 116.4(3) . . ? C83 C82 H42A 108.2 . . ? N81 C82 H42A 108.2 . . ? C83 C82 H42B 108.2 . . ? N81 C82 H42B 108.2 . . ? H42A C82 H42B 107.3 . . ? C82 C83 N84 116.3(4) . . ? C82 C83 Na2 78.5(2) . . ? N84 C83 Na2 52.13(18) . . ? C82 C83 H43A 108.2 . . ? N84 C83 H43A 108.2 . . ? Na2 C83 H43A 158.5 . . ? C82 C83 H43B 108.2 . . ? N84 C83 H43B 108.2 . . ? Na2 C83 H43B 89.0 . . ? H43A C83 H43B 107.4 . . ? C841 N84 C842 108.8(3) . . ? C841 N84 C83 111.4(3) . . ? C842 N84 C83 106.9(3) . . ? C841 N84 Na2 117.4(2) . . ? C842 N84 Na2 111.3(2) . . ? C83 N84 Na2 100.3(2) . . ? N84 C841 H44A 109.5 . . ? N84 C841 H44B 109.5 . . ? H44A C841 H44B 109.5 . . ? N84 C841 H44C 109.5 . . ? H44A C841 H44C 109.5 . . ? H44B C841 H44C 109.5 . . ? N84 C842 H44D 109.5 . . ? N84 C842 H44E 109.5 . . ? H44D C842 H44E 109.5 . . ? N84 C842 H44F 109.5 . . ? H44D C842 H44F 109.5 . . ? H44E C842 H44F 109.5 . . ? C52A C5A C53A 110.1(19) . . ? C52A C5A C51A 111.1(11) . . ? C53A C5A C51A 99.2(17) . . ? C52A C5A Zn2 115.1(10) . . ? C53A C5A Zn2 119.5(17) . . ? C51A C5A Zn2 99.7(9) . . ? C5A C51A H51D 109.5 . . ? C5A C51A H51E 109.5 . . ? H51D C51A H51E 109.5 . . ? C5A C51A H51F 109.5 . . ? H51D C51A H51F 109.5 . . ? H51E C51A H51F 109.5 . . ? C5A C52A H52D 109.5 . . ? C5A C52A H52E 109.5 . . ? H52D C52A H52E 109.5 . . ? C5A C52A H52F 109.5 . . ? H52D C52A H52F 109.5 . . ? H52E C52A H52F 109.5 . . ? C5A C53A H53D 109.5 . . ? C5A C53A H53E 109.5 . . ? H53D C53A H53E 109.5 . . ? C5A C53A H53F 109.5 . . ? H53D C53A H53F 109.5 . . ? H53E C53A H53F 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 Zn1 C1 C11 -135.4(3) . . . . ? O2 Zn1 C1 C11 41.7(3) . . . . ? N3 Zn1 C1 C13 -14.8(4) . . . . ? O2 Zn1 C1 C13 162.4(2) . . . . ? N3 Zn1 C1 C12 104.9(3) . . . . ? O2 Zn1 C1 C12 -77.9(2) . . . . ? N3 Zn1 O2 C21 178.1(3) . . . . ? C1 Zn1 O2 C21 -0.4(3) . . . . ? N3 Zn1 O2 Na1 -2.26(11) . . . . ? C1 Zn1 O2 Na1 179.26(12) . . . . ? N3 Na1 O2 C21 -178.6(3) . . . . ? N41 Na1 O2 C21 49.1(3) . . . . ? N44 Na1 O2 C21 -33.8(3) . . . . ? C42 Na1 O2 C21 20.8(3) . . . . ? N3 Na1 O2 Zn1 1.83(9) . . . . ? N41 Na1 O2 Zn1 -130.45(10) . . . . ? N44 Na1 O2 Zn1 146.65(10) . . . . ? C42 Na1 O2 Zn1 -158.83(9) . . . . ? Zn1 O2 C21 C22 82.5(4) . . . . ? Na1 O2 C21 C22 -97.0(4) . . . . ? Zn1 O2 C21 C213 -97.7(3) . . . . ? Na1 O2 C21 C213 82.8(4) . . . . ? O2 C21 C22 C23 -8.7(6) . . . . ? C213 C21 C22 C23 171.5(3) . . . . ? O2 C21 C22 C27 177.2(3) . . . . ? C213 C21 C22 C27 -2.6(4) . . . . ? C21 C22 C23 C24 -178.9(3) . . . . ? C27 C22 C23 C24 -5.1(5) . . . . ? C22 C23 C24 C25 -6.0(6) . . . . ? C23 C24 C25 C26 14.8(5) . . . . ? C23 C24 C25 C20 -110.5(4) . . . . ? C24 C25 C26 C27 -13.7(5) . . . . ? C20 C25 C26 C27 111.4(4) . . . . ? C25 C26 C27 C22 4.1(5) . . . . ? C25 C26 C27 C28 -177.1(3) . . . . ? C21 C22 C27 C26 -178.8(3) . . . . ? C23 C22 C27 C26 6.1(5) . . . . ? C21 C22 C27 C28 2.2(4) . . . . ? C23 C22 C27 C28 -172.9(3) . . . . ? C26 C27 C28 C29 -0.2(6) . . . . ? C22 C27 C28 C29 178.7(3) . . . . ? C26 C27 C28 C213 -179.8(3) . . . . ? C22 C27 C28 C213 -0.9(3) . . . . ? C213 C28 C29 C210 1.6(4) . . . . ? C27 C28 C29 C210 -178.0(3) . . . . ? C28 C29 C210 C211 -0.5(5) . . . . ? C29 C210 C211 C212 -0.5(5) . . . . ? C210 C211 C212 C213 0.3(5) . . . . ? C211 C212 C213 C28 0.9(5) . . . . ? C211 C212 C213 C21 179.0(3) . . . . ? C29 C28 C213 C212 -1.8(4) . . . . ? C27 C28 C213 C212 177.9(3) . . . . ? C29 C28 C213 C21 179.7(3) . . . . ? C27 C28 C213 C21 -0.7(3) . . . . ? O2 C21 C213 C212 3.9(5) . . . . ? C22 C21 C213 C212 -176.3(3) . . . . ? O2 C21 C213 C28 -177.8(3) . . . . ? C22 C21 C213 C28 2.0(3) . . . . ? C26 C25 C20 C215 171.6(3) . . . . ? C24 C25 C20 C215 -63.5(4) . . . . ? C26 C25 C20 C216 51.5(4) . . . . ? C24 C25 C20 C216 176.4(3) . . . . ? C26 C25 C20 C214 -68.5(4) . . . . ? C24 C25 C20 C214 56.3(4) . . . . ? C1 Zn1 N3 C35 65.1(3) . . . . ? O2 Zn1 N3 C35 -112.3(2) . . . . ? C1 Zn1 N3 C31 -70.7(3) . . . . ? O2 Zn1 N3 C31 111.9(2) . . . . ? C1 Zn1 N3 Na1 179.4(2) . . . . ? O2 Zn1 N3 Na1 2.06(10) . . . . ? O2 Na1 N3 C35 112.96(19) . . . . ? N41 Na1 N3 C35 -145.09(19) . . . . ? N44 Na1 N3 C35 -15.0(3) . . . . ? C42 Na1 N3 C35 -136.5(3) . . . . ? O2 Na1 N3 C31 -116.79(19) . . . . ? N41 Na1 N3 C31 -14.8(2) . . . . ? N44 Na1 N3 C31 115.2(2) . . . . ? C42 Na1 N3 C31 -6.3(4) . . . . ? O2 Na1 N3 Zn1 -1.88(9) . . . . ? N41 Na1 N3 Zn1 100.06(13) . . . . ? N44 Na1 N3 Zn1 -129.88(14) . . . . ? C42 Na1 N3 Zn1 108.6(3) . . . . ? C35 N3 C31 C311 -164.0(2) . . . . ? Zn1 N3 C31 C311 -30.0(3) . . . . ? Na1 N3 C31 C311 68.4(2) . . . . ? C35 N3 C31 C32 -44.8(3) . . . . ? Zn1 N3 C31 C32 89.2(3) . . . . ? Na1 N3 C31 C32 -172.4(2) . . . . ? C35 N3 C31 C312 78.2(3) . . . . ? Zn1 N3 C31 C312 -147.8(2) . . . . ? Na1 N3 C31 C312 -49.5(3) . . . . ? N3 C31 C32 C33 50.8(4) . . . . ? C311 C31 C32 C33 169.1(3) . . . . ? C312 C31 C32 C33 -74.0(4) . . . . ? C31 C32 C33 C34 -56.6(4) . . . . ? C32 C33 C34 C35 56.0(4) . . . . ? C31 N3 C35 C351 162.8(3) . . . . ? Zn1 N3 C35 C351 28.5(3) . . . . ? Na1 N3 C35 C351 -71.6(3) . . . . ? C31 N3 C35 C34 44.5(3) . . . . ? Zn1 N3 C35 C34 -89.8(3) . . . . ? Na1 N3 C35 C34 170.0(2) . . . . ? C31 N3 C35 C352 -80.4(3) . . . . ? Zn1 N3 C35 C352 145.3(2) . . . . ? Na1 N3 C35 C352 45.2(3) . . . . ? C33 C34 C35 N3 -49.9(4) . . . . ? C33 C34 C35 C351 -167.9(3) . . . . ? C33 C34 C35 C352 76.9(4) . . . . ? O2 Na1 N41 C411 142.3(2) . . . . ? N3 Na1 N41 C411 52.6(3) . . . . ? N44 Na1 N41 C411 -98.1(3) . . . . ? C42 Na1 N41 C411 -121.1(3) . . . . ? O2 Na1 N41 C42 -96.6(2) . . . . ? N3 Na1 N41 C42 173.67(18) . . . . ? N44 Na1 N41 C42 23.02(19) . . . . ? O2 Na1 N41 C412 18.9(3) . . . . ? N3 Na1 N41 C412 -70.8(3) . . . . ? N44 Na1 N41 C412 138.6(2) . . . . ? C42 Na1 N41 C412 115.5(3) . . . . ? C411 N41 C42 C43 74.9(4) . . . . ? C412 N41 C42 C43 -164.6(3) . . . . ? Na1 N41 C42 C43 -51.2(3) . . . . ? C411 N41 C42 Na1 126.1(3) . . . . ? C412 N41 C42 Na1 -113.4(3) . . . . ? O2 Na1 C42 N41 91.9(2) . . . . ? N3 Na1 C42 N41 -13.7(4) . . . . ? N44 Na1 C42 N41 -150.8(2) . . . . ? O2 Na1 C42 C43 -134.4(2) . . . . ? N3 Na1 C42 C43 120.0(3) . . . . ? N41 Na1 C42 C43 133.8(3) . . . . ? N44 Na1 C42 C43 -17.08(18) . . . . ? N41 C42 C43 N44 62.9(4) . . . . ? Na1 C42 C43 N44 25.6(3) . . . . ? C42 C43 N44 C442 -164.0(3) . . . . ? C42 C43 N44 C441 76.6(4) . . . . ? C42 C43 N44 Na1 -33.3(3) . . . . ? O2 Na1 N44 C442 -131.2(2) . . . . ? N3 Na1 N44 C442 -16.8(3) . . . . ? N41 Na1 N44 C442 128.2(2) . . . . ? C42 Na1 N44 C442 141.5(3) . . . . ? O2 Na1 N44 C43 105.1(2) . . . . ? N3 Na1 N44 C43 -140.5(2) . . . . ? N41 Na1 N44 C43 4.5(2) . . . . ? C42 Na1 N44 C43 17.74(19) . . . . ? O2 Na1 N44 C441 -10.2(2) . . . . ? N3 Na1 N44 C441 104.2(2) . . . . ? N41 Na1 N44 C441 -110.8(2) . . . . ? C42 Na1 N44 C441 -97.6(2) . . . . ? N7A Zn2 C5 C51 -151.5(8) . . . . ? C5A Zn2 C5 C51 -63(2) . . . . ? O6 Zn2 C5 C51 45.2(5) . . . . ? N7 Zn2 C5 C51 -135.5(5) . . . . ? N7A Zn2 C5 C53 88.3(9) . . . . ? C5A Zn2 C5 C53 177(2) . . . . ? O6 Zn2 C5 C53 -75.0(5) . . . . ? N7 Zn2 C5 C53 104.3(6) . . . . ? N7A Zn2 C5 C52 -33.2(11) . . . . ? C5A Zn2 C5 C52 55(2) . . . . ? O6 Zn2 C5 C52 163.5(8) . . . . ? N7 Zn2 C5 C52 -17.2(10) . . . . ? N7A Zn2 O6 C61 -170.6(5) . . . . ? C5A Zn2 O6 C61 14.8(5) . . . . ? C5 Zn2 O6 C61 0.0(3) . . . . ? N7 Zn2 O6 C61 -179.7(3) . . . . ? N7A Zn2 O6 Na2 9.6(4) . . . . ? C5A Zn2 O6 Na2 -165.0(4) . . . . ? C5 Zn2 O6 Na2 -179.81(18) . . . . ? N7 Zn2 O6 Na2 0.54(18) . . . . ? N7 Na2 O6 C61 179.8(3) . . . . ? N81 Na2 O6 C61 40.1(3) . . . . ? N7A Na2 O6 C61 173.2(4) . . . . ? N84 Na2 O6 C61 -45.7(3) . . . . ? C83 Na2 O6 C61 -15.2(3) . . . . ? N7 Na2 O6 Zn2 -0.47(15) . . . . ? N81 Na2 O6 Zn2 -140.16(10) . . . . ? N7A Na2 O6 Zn2 -7.0(3) . . . . ? N84 Na2 O6 Zn2 134.10(11) . . . . ? C83 Na2 O6 Zn2 164.52(12) . . . . ? Zn2 O6 C61 C62 83.9(4) . . . . ? Na2 O6 C61 C62 -96.4(4) . . . . ? Zn2 O6 C61 C613 -97.4(3) . . . . ? Na2 O6 C61 C613 82.2(4) . . . . ? O6 C61 C62 C63 -4.5(6) . . . . ? C613 C61 C62 C63 176.7(4) . . . . ? O6 C61 C62 C67 178.5(3) . . . . ? C613 C61 C62 C67 -0.3(4) . . . . ? C61 C62 C63 C64 -177.8(4) . . . . ? C67 C62 C63 C64 -1.0(5) . . . . ? C62 C63 C64 C65 -2.3(6) . . . . ? C63 C64 C65 C66 5.6(5) . . . . ? C63 C64 C65 C60 -120.9(4) . . . . ? C64 C65 C66 C67 -6.2(5) . . . . ? C60 C65 C66 C67 121.2(4) . . . . ? C65 C66 C67 C62 3.8(6) . . . . ? C65 C66 C67 C68 -178.8(3) . . . . ? C61 C62 C67 C66 177.8(3) . . . . ? C63 C62 C67 C66 0.2(5) . . . . ? C61 C62 C67 C68 -0.2(4) . . . . ? C63 C62 C67 C68 -177.7(3) . . . . ? C66 C67 C68 C69 2.9(6) . . . . ? C62 C67 C68 C69 -179.3(3) . . . . ? C66 C67 C68 C613 -177.1(4) . . . . ? C62 C67 C68 C613 0.6(3) . . . . ? C613 C68 C69 C610 0.7(5) . . . . ? C67 C68 C69 C610 -179.3(3) . . . . ? C68 C69 C610 C611 1.1(5) . . . . ? C69 C610 C611 C612 -1.5(5) . . . . ? C610 C611 C612 C613 0.0(5) . . . . ? C611 C612 C613 C68 1.8(5) . . . . ? C611 C612 C613 C61 -179.9(3) . . . . ? C69 C68 C613 C612 -2.2(5) . . . . ? C67 C68 C613 C612 177.9(3) . . . . ? C69 C68 C613 C61 179.1(3) . . . . ? C67 C68 C613 C61 -0.8(3) . . . . ? O6 C61 C613 C612 3.4(5) . . . . ? C62 C61 C613 C612 -177.7(3) . . . . ? O6 C61 C613 C68 -178.2(3) . . . . ? C62 C61 C613 C68 0.7(4) . . . . ? C66 C65 C60 C616 59.4(4) . . . . ? C64 C65 C60 C616 -174.3(3) . . . . ? C66 C65 C60 C615 179.7(3) . . . . ? C64 C65 C60 C615 -54.0(4) . . . . ? C66 C65 C60 C614 -60.1(4) . . . . ? C64 C65 C60 C614 66.2(4) . . . . ? N7A Zn2 N7 C71 9(6) . . . . ? C5A Zn2 N7 C71 -82.1(8) . . . . ? C5 Zn2 N7 C71 -59.6(8) . . . . ? O6 Zn2 N7 C71 119.8(6) . . . . ? N7A Zn2 N7 C75 140(7) . . . . ? C5A Zn2 N7 C75 48.8(10) . . . . ? C5 Zn2 N7 C75 71.3(7) . . . . ? O6 Zn2 N7 C75 -109.3(6) . . . . ? N7A Zn2 N7 Na2 -112(7) . . . . ? C5A Zn2 N7 Na2 157.6(6) . . . . ? C5 Zn2 N7 Na2 -179.9(4) . . . . ? O6 Zn2 N7 Na2 -0.51(17) . . . . ? O6 Na2 N7 C71 -109.9(4) . . . . ? N81 Na2 N7 C71 1.4(6) . . . . ? N7A Na2 N7 C71 -65(3) . . . . ? N84 Na2 N7 C71 126.5(4) . . . . ? C83 Na2 N7 C71 110.7(5) . . . . ? O6 Na2 N7 C75 115.5(5) . . . . ? N81 Na2 N7 C75 -133.2(4) . . . . ? N7A Na2 N7 C75 160(4) . . . . ? N84 Na2 N7 C75 -8.1(6) . . . . ? C83 Na2 N7 C75 -23.8(9) . . . . ? O6 Na2 N7 Zn2 0.46(15) . . . . ? N81 Na2 N7 Zn2 111.8(3) . . . . ? N7A Na2 N7 Zn2 45(4) . . . . ? N84 Na2 N7 Zn2 -123.12(17) . . . . ? C83 Na2 N7 Zn2 -138.9(5) . . . . ? C75 N7 C71 C72 -45.5(9) . . . . ? Zn2 N7 C71 C72 84.0(6) . . . . ? Na2 N7 C71 C72 -176.0(4) . . . . ? C75 N7 C71 C711 -165.8(6) . . . . ? Zn2 N7 C71 C711 -36.3(7) . . . . ? Na2 N7 C71 C711 63.7(6) . . . . ? C75 N7 C71 C712 83.3(9) . . . . ? Zn2 N7 C71 C712 -147.2(5) . . . . ? Na2 N7 C71 C712 -47.2(6) . . . . ? N7 C71 C72 C73 50.5(6) . . . . ? C711 C71 C72 C73 170.9(4) . . . . ? C712 C71 C72 C73 -78.1(7) . . . . ? C71 C72 C73 C74 -54.1(6) . . . . ? C72 C73 C74 C75 53.4(7) . . . . ? C71 N7 C75 C752 166.2(7) . . . . ? Zn2 N7 C75 C752 39.7(8) . . . . ? Na2 N7 C75 C752 -58.0(6) . . . . ? C71 N7 C75 C751 -80.2(9) . . . . ? Zn2 N7 C75 C751 153.3(5) . . . . ? Na2 N7 C75 C751 55.6(6) . . . . ? C71 N7 C75 C74 43.9(9) . . . . ? Zn2 N7 C75 C74 -82.6(6) . . . . ? Na2 N7 C75 C74 179.7(4) . . . . ? C73 C74 C75 N7 -46.4(7) . . . . ? C73 C74 C75 C752 -167.6(5) . . . . ? C73 C74 C75 C751 78.7(6) . . . . ? C5A Zn2 N7A C100 -85.9(18) . . . . ? C5 Zn2 N7A C100 -63(2) . . . . ? O6 Zn2 N7A C100 102.0(18) . . . . ? N7 Zn2 N7A C100 172(8) . . . . ? C5A Zn2 N7A C104 58.7(18) . . . . ? C5 Zn2 N7A C104 81.9(13) . . . . ? O6 Zn2 N7A C104 -113.3(14) . . . . ? N7 Zn2 N7A C104 -43(5) . . . . ? C5A Zn2 N7A Na2 163.6(7) . . . . ? C5 Zn2 N7A Na2 -173.3(4) . . . . ? O6 Zn2 N7A Na2 -8.5(4) . . . . ? N7 Zn2 N7A Na2 61(6) . . . . ? O6 Na2 N7A C100 -116.8(8) . . . . ? N7 Na2 N7A C100 109(4) . . . . ? N81 Na2 N7A C100 -12.9(12) . . . . ? N84 Na2 N7A C100 123.1(6) . . . . ? C83 Na2 N7A C100 102.4(16) . . . . ? O6 Na2 N7A C104 120.0(9) . . . . ? N7 Na2 N7A C104 -14(3) . . . . ? N81 Na2 N7A C104 -136.0(6) . . . . ? N84 Na2 N7A C104 -0.1(13) . . . . ? C83 Na2 N7A C104 -21(3) . . . . ? O6 Na2 N7A Zn2 7.9(3) . . . . ? N7 Na2 N7A Zn2 -126(4) . . . . ? N81 Na2 N7A Zn2 111.9(5) . . . . ? N84 Na2 N7A Zn2 -112.1(5) . . . . ? C83 Na2 N7A Zn2 -132.8(16) . . . . ? C104 N7A C100 C106 171.3(16) . . . . ? Zn2 N7A C100 C106 -46(2) . . . . ? Na2 N7A C100 C106 57.0(11) . . . . ? C104 N7A C100 C105 -70(2) . . . . ? Zn2 N7A C100 C105 73.0(18) . . . . ? Na2 N7A C100 C105 175.9(8) . . . . ? C104 N7A C100 C101 47(2) . . . . ? Zn2 N7A C100 C101 -170.5(16) . . . . ? Na2 N7A C100 C101 -67.7(12) . . . . ? N7A C100 C101 C102 -44(2) . . . . ? C106 C100 C101 C102 -164.0(14) . . . . ? C105 C100 C101 C102 77.2(18) . . . . ? C100 C101 C102 C103 51(2) . . . . ? C101 C102 C103 C104 -54.6(15) . . . . ? C100 N7A C104 C103 -53(2) . . . . ? Zn2 N7A C104 C103 159.8(11) . . . . ? Na2 N7A C104 C103 62.9(10) . . . . ? C100 N7A C104 C107 177.4(16) . . . . ? Zn2 N7A C104 C107 30.4(17) . . . . ? Na2 N7A C104 C107 -66.6(11) . . . . ? C100 N7A C104 C108 66(2) . . . . ? Zn2 N7A C104 C108 -81.5(13) . . . . ? Na2 N7A C104 C108 -178.5(6) . . . . ? C102 C103 C104 N7A 52.5(15) . . . . ? C102 C103 C104 C107 176.3(11) . . . . ? C102 C103 C104 C108 -69.7(11) . . . . ? O6 Na2 N81 C812 113.9(3) . . . . ? N7 Na2 N81 C812 13.3(4) . . . . ? N7A Na2 N81 C812 25.2(6) . . . . ? N84 Na2 N81 C812 -128.3(3) . . . . ? C83 Na2 N81 C812 -140.6(3) . . . . ? O6 Na2 N81 C811 -5.55(16) . . . . ? N7 Na2 N81 C811 -106.2(3) . . . . ? N7A Na2 N81 C811 -94.3(6) . . . . ? N84 Na2 N81 C811 112.22(14) . . . . ? C83 Na2 N81 C811 99.93(16) . . . . ? O6 Na2 N81 C82 -122.0(2) . . . . ? N7 Na2 N81 C82 137.4(3) . . . . ? N7A Na2 N81 C82 149.3(6) . . . . ? N84 Na2 N81 C82 -4.2(2) . . . . ? C83 Na2 N81 C82 -16.5(2) . . . . ? C812 N81 C82 C83 162.7(4) . . . . ? C811 N81 C82 C83 -77.8(4) . . . . ? Na2 N81 C82 C83 32.2(4) . . . . ? N81 C82 C83 N84 -60.9(5) . . . . ? N81 C82 C83 Na2 -24.0(3) . . . . ? O6 Na2 C83 C82 113.6(3) . . . . ? N7 Na2 C83 C82 -111.4(6) . . . . ? N81 Na2 C83 C82 16.4(2) . . . . ? N7A Na2 C83 C82 -108.5(18) . . . . ? N84 Na2 C83 C82 -137.1(4) . . . . ? O6 Na2 C83 N84 -109.3(2) . . . . ? N7 Na2 C83 N84 25.7(7) . . . . ? N81 Na2 C83 N84 153.4(3) . . . . ? N7A Na2 C83 N84 28.5(18) . . . . ? C82 C83 N84 C841 -76.9(4) . . . . ? Na2 C83 N84 C841 -125.0(3) . . . . ? C82 C83 N84 C842 164.4(4) . . . . ? Na2 C83 N84 C842 116.2(3) . . . . ? C82 C83 N84 Na2 48.1(4) . . . . ? O6 Na2 N84 C841 -154.1(3) . . . . ? N7 Na2 N84 C841 -46.9(4) . . . . ? N81 Na2 N84 C841 99.9(3) . . . . ? N7A Na2 N84 C841 -49.9(7) . . . . ? C83 Na2 N84 C841 120.8(4) . . . . ? O6 Na2 N84 C842 -27.8(3) . . . . ? N7 Na2 N84 C842 79.4(4) . . . . ? N81 Na2 N84 C842 -133.8(3) . . . . ? N7A Na2 N84 C842 76.4(7) . . . . ? C83 Na2 N84 C842 -112.8(4) . . . . ? O6 Na2 N84 C83 85.0(2) . . . . ? N7 Na2 N84 C83 -167.7(3) . . . . ? N81 Na2 N84 C83 -20.9(2) . . . . ? N7A Na2 N84 C83 -170.7(7) . . . . ? N7A Zn2 C5A C52A -111.6(12) . . . . ? C5 Zn2 C5A C52A 138(3) . . . . ? O6 Zn2 C5A C52A 59.5(10) . . . . ? N7 Zn2 C5A C52A -95.5(11) . . . . ? N7A Zn2 C5A C53A 23(2) . . . . ? C5 Zn2 C5A C53A -88(3) . . . . ? O6 Zn2 C5A C53A -166.0(18) . . . . ? N7 Zn2 C5A C53A 39(2) . . . . ? N7A Zn2 C5A C51A 129.5(10) . . . . ? C5 Zn2 C5A C51A 18.7(17) . . . . ? O6 Zn2 C5A C51A -59.5(9) . . . . ? N7 Zn2 C5A C51A 145.6(8) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.502 _refine_diff_density_min -0.620 _refine_diff_density_rms 0.055 #===END #---------------------------------------------------------- #----------------COMPOUND 3------------------------------- #--------------------------------------------------------- data_jksam1 _database_code_depnum_ccdc_archive 'CCDC 807683' #TrackingRef '- updated cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C35 H61 N4 Na O Zn' _chemical_formula_weight 642.24 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.4016(4) _cell_length_b 17.0724(5) _cell_length_c 17.6812(5) _cell_angle_alpha 90.00 _cell_angle_beta 92.959(3) _cell_angle_gamma 90.00 _cell_volume 3738.56(19) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 8137 _cell_measurement_theta_min 2.6449 _cell_measurement_theta_max 30.9837 _exptl_crystal_description rhombus _exptl_crystal_colour yellow _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.141 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1392 _exptl_absorpt_coefficient_mu 0.698 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.95703 _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 ; The TMEDA ligand has been treated as disordered over two equally occupied sites. Restraints have been applied to the C-C and C-N distances and to the Uaniso values in this group. ; _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 'Oxford Diffraction Gemini S' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22100 _diffrn_reflns_av_R_equivalents 0.0338 _diffrn_reflns_av_sigmaI/netI 0.0682 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.65 _diffrn_reflns_theta_max 27.00 _reflns_number_total 8152 _reflns_number_gt 5560 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Oxford Diffraction Collection Software' _computing_cell_refinement 'Oxford Diffraction Reduction Software' _computing_data_reduction 'Oxford Diffraction Reduction Software' _computing_structure_solution SIR97 _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^)+(0.0356P)^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 8152 _refine_ls_number_parameters 419 _refine_ls_number_restraints 128 _refine_ls_R_factor_all 0.0614 _refine_ls_R_factor_gt 0.0353 _refine_ls_wR_factor_ref 0.0733 _refine_ls_wR_factor_gt 0.0697 _refine_ls_goodness_of_fit_ref 0.897 _refine_ls_restrained_S_all 0.896 _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 0.52194(6) 0.96479(4) 0.24998(4) 0.02394(17) Uani 1 1 d . . . Zn1 Zn 0.554426(18) 0.785716(12) 0.225905(11) 0.01938(7) Uani 1 1 d . A . C1 C 0.49356(16) 0.70315(10) 0.15167(10) 0.0251(4) Uani 1 1 d . . . C11 C 0.38055(17) 0.68168(13) 0.17589(12) 0.0412(6) Uani 1 1 d . A . H11A H 0.3505 0.6400 0.1430 0.062 Uiso 1 1 calc R . . H11B H 0.3337 0.7279 0.1717 0.062 Uiso 1 1 calc R . . H11C H 0.3851 0.6634 0.2285 0.062 Uiso 1 1 calc R . . C12 C 0.48365(18) 0.72423(12) 0.06744(10) 0.0356(5) Uani 1 1 d . A . H12A H 0.4524 0.6799 0.0387 0.053 Uiso 1 1 calc R . . H12B H 0.5554 0.7361 0.0496 0.053 Uiso 1 1 calc R . . H12C H 0.4369 0.7702 0.0601 0.053 Uiso 1 1 calc R . . C13 C 0.56312(18) 0.62946(10) 0.15911(11) 0.0306(5) Uani 1 1 d . A . H13A H 0.5318 0.5884 0.1261 0.046 Uiso 1 1 calc R . . H13B H 0.5658 0.6113 0.2118 0.046 Uiso 1 1 calc R . . H13C H 0.6364 0.6414 0.1443 0.046 Uiso 1 1 calc R . . N21 N 0.53007(12) 0.72445(8) 0.33275(7) 0.0191(3) Uani 1 1 d . . . C22 C 0.43402(15) 0.75178(10) 0.36244(9) 0.0196(4) Uani 1 1 d . A . C23 C 0.38214(16) 0.70109(10) 0.41501(10) 0.0248(4) Uani 1 1 d . . . H23A H 0.3104 0.7124 0.4280 0.030 Uiso 1 1 calc R A . C24 C 0.43260(16) 0.63881(11) 0.44568(10) 0.0249(4) Uani 1 1 d . A . H24A H 0.3934 0.6037 0.4756 0.030 Uiso 1 1 calc R . . C25 C 0.54898(15) 0.62287(10) 0.43425(9) 0.0201(4) Uani 1 1 d . . . H25A H 0.5565 0.5654 0.4247 0.024 Uiso 1 1 calc R A . C26 C 0.57941(15) 0.66531(10) 0.36346(9) 0.0203(4) Uani 1 1 d . A . H26A H 0.6410 0.6465 0.3393 0.024 Uiso 1 1 calc R . . C20 C 0.62660(16) 0.64410(10) 0.50395(10) 0.0241(4) Uani 1 1 d . A . C201 C 0.6176(2) 0.73111(11) 0.52277(11) 0.0401(6) Uani 1 1 d . . . H20A H 0.6651 0.7433 0.5672 0.060 Uiso 1 1 calc R A . H20B H 0.5428 0.7435 0.5336 0.060 Uiso 1 1 calc R . . H20C H 0.6392 0.7623 0.4796 0.060 Uiso 1 1 calc R . . C202 C 0.59412(18) 0.59611(12) 0.57238(11) 0.0362(5) Uani 1 1 d . . . H20D H 0.6435 0.6078 0.6160 0.054 Uiso 1 1 calc R A . H20E H 0.5978 0.5402 0.5604 0.054 Uiso 1 1 calc R . . H20F H 0.5202 0.6097 0.5845 0.054 Uiso 1 1 calc R . . C203 C 0.74243(17) 0.62475(12) 0.48735(11) 0.0323(5) Uani 1 1 d . . . H20G H 0.7894 0.6346 0.5326 0.048 Uiso 1 1 calc R A . H20H H 0.7652 0.6577 0.4457 0.048 Uiso 1 1 calc R . . H20I H 0.7475 0.5695 0.4730 0.048 Uiso 1 1 calc R . . O3 O 0.43129(10) 0.85293(7) 0.27156(6) 0.0216(3) Uani 1 1 d . A . C30 C 0.39042(15) 0.81898(10) 0.32963(9) 0.0205(4) Uani 1 1 d . . . C31 C 0.29461(15) 0.85860(10) 0.35981(10) 0.0227(4) Uani 1 1 d . A . C32 C 0.22069(16) 0.89536(11) 0.31006(11) 0.0320(5) Uani 1 1 d . . . H32A H 0.2290 0.8917 0.2571 0.038 Uiso 1 1 calc R A . C33 C 0.13501(19) 0.93729(14) 0.33657(13) 0.0478(6) Uani 1 1 d . A . H33A H 0.0854 0.9625 0.3019 0.057 Uiso 1 1 calc R . . C34 C 0.12159(19) 0.94247(14) 0.41342(13) 0.0512(7) Uani 1 1 d . . . H34A H 0.0624 0.9710 0.4316 0.061 Uiso 1 1 calc R A . C35 C 0.19360(19) 0.90652(13) 0.46336(12) 0.0447(6) Uani 1 1 d . A . H35A H 0.1841 0.9098 0.5162 0.054 Uiso 1 1 calc R . . C36 C 0.28022(17) 0.86532(11) 0.43703(11) 0.0325(5) Uani 1 1 d . . . H36A H 0.3305 0.8413 0.4722 0.039 Uiso 1 1 calc R A . N4 N 0.66671(12) 0.87089(8) 0.22932(8) 0.0200(3) Uani 1 1 d . A . C41 C 0.71222(16) 0.88222(10) 0.15381(10) 0.0236(4) Uani 1 1 d . . . C411 C 0.76534(17) 0.80823(10) 0.12203(11) 0.0310(5) Uani 1 1 d . A . H41A H 0.7168 0.7634 0.1267 0.047 Uiso 1 1 calc R . . H41B H 0.8337 0.7979 0.1506 0.047 Uiso 1 1 calc R . . H41C H 0.7792 0.8165 0.0686 0.047 Uiso 1 1 calc R . . C412 C 0.61875(17) 0.90564(11) 0.09895(10) 0.0311(5) Uani 1 1 d . A . H41D H 0.5895 0.9562 0.1144 0.047 Uiso 1 1 calc R . . H41E H 0.5620 0.8657 0.0995 0.047 Uiso 1 1 calc R . . H41F H 0.6447 0.9101 0.0477 0.047 Uiso 1 1 calc R . . C42 C 0.79481(17) 0.94964(11) 0.15438(10) 0.0289(5) Uani 1 1 d . A . H42A H 0.8293 0.9506 0.1051 0.035 Uiso 1 1 calc R . . H42B H 0.7562 0.9999 0.1599 0.035 Uiso 1 1 calc R . . C43 C 0.88122(17) 0.94287(11) 0.21693(11) 0.0303(5) Uani 1 1 d . . . H43A H 0.9302 0.9886 0.2161 0.036 Uiso 1 1 calc R A . H43B H 0.9243 0.8948 0.2101 0.036 Uiso 1 1 calc R . . C44 C 0.82664(16) 0.93961(11) 0.29166(11) 0.0283(5) Uani 1 1 d . A . H44A H 0.7887 0.9898 0.2994 0.034 Uiso 1 1 calc R . . H44B H 0.8825 0.9337 0.3333 0.034 Uiso 1 1 calc R . . C45 C 0.74505(16) 0.87187(10) 0.29570(10) 0.0228(4) Uani 1 1 d . . . C451 C 0.80849(16) 0.79438(11) 0.30854(11) 0.0301(5) Uani 1 1 d . A . H45A H 0.8503 0.7833 0.2642 0.045 Uiso 1 1 calc R . . H45B H 0.7577 0.7514 0.3160 0.045 Uiso 1 1 calc R . . H45C H 0.8576 0.7994 0.3535 0.045 Uiso 1 1 calc R . . C452 C 0.68144(16) 0.88646(11) 0.36666(10) 0.0262(5) Uani 1 1 d . A . H45D H 0.6405 0.9353 0.3606 0.039 Uiso 1 1 calc R . . H45E H 0.7318 0.8905 0.4111 0.039 Uiso 1 1 calc R . . H45F H 0.6315 0.8429 0.3736 0.039 Uiso 1 1 calc R . . N51 N 0.4953(9) 1.0812(9) 0.3354(9) 0.0288(12) Uani 0.50 1 d PDU A 1 N54 N 0.4209(9) 1.0653(9) 0.1671(8) 0.0233(13) Uani 0.50 1 d PDU A 1 C511 C 0.4228(9) 1.0503(7) 0.3909(5) 0.0434(16) Uani 0.50 1 d PDU A 1 H51A H 0.4577 1.0062 0.4180 0.065 Uiso 0.50 1 calc PR A 1 H51B H 0.3557 1.0324 0.3648 0.065 Uiso 0.50 1 calc PR A 1 H51C H 0.4066 1.0916 0.4271 0.065 Uiso 0.50 1 calc PR A 1 C512 C 0.5929(12) 1.1128(11) 0.3746(6) 0.0414(17) Uani 0.50 1 d PDU A 1 H51D H 0.5742 1.1594 0.4035 0.062 Uiso 0.50 1 calc PR A 1 H51E H 0.6453 1.1270 0.3373 0.062 Uiso 0.50 1 calc PR A 1 H51F H 0.6245 1.0732 0.4092 0.062 Uiso 0.50 1 calc PR A 1 C52 C 0.4433(4) 1.1428(3) 0.2872(3) 0.0353(10) Uani 0.50 1 d PDU A 1 H52A H 0.4993 1.1729 0.2618 0.042 Uiso 0.50 1 calc PR A 1 H52B H 0.4037 1.1794 0.3191 0.042 Uiso 0.50 1 calc PR A 1 C53 C 0.3645(4) 1.1062(3) 0.2272(3) 0.0347(9) Uani 0.50 1 d PDU A 1 H53A H 0.3170 1.0686 0.2521 0.042 Uiso 0.50 1 calc PR A 1 H53B H 0.3183 1.1479 0.2040 0.042 Uiso 0.50 1 calc PR A 1 C541 C 0.3466(10) 1.0187(6) 0.1187(5) 0.0446(14) Uani 0.50 1 d PDU A 1 H54A H 0.3129 0.9784 0.1492 0.067 Uiso 0.50 1 calc PR A 1 H54B H 0.3864 0.9936 0.0789 0.067 Uiso 0.50 1 calc PR A 1 H54C H 0.2905 1.0528 0.0956 0.067 Uiso 0.50 1 calc PR A 1 C542 C 0.486(2) 1.1196(16) 0.1231(10) 0.0430(19) Uani 0.50 1 d PDU A 1 H54D H 0.5220 1.0903 0.0841 0.064 Uiso 0.50 1 calc PR A 1 H54E H 0.5398 1.1453 0.1570 0.064 Uiso 0.50 1 calc PR A 1 H54F H 0.4382 1.1592 0.0990 0.064 Uiso 0.50 1 calc PR A 1 N51A N 0.4873(9) 1.0686(9) 0.3401(9) 0.0288(12) Uani 0.50 1 d PDU A 2 N54A N 0.4397(9) 1.0771(9) 0.1748(8) 0.0233(13) Uani 0.50 1 d PDU A 2 C53A C 0.4108(4) 1.1404(3) 0.2266(3) 0.0347(9) Uani 0.50 1 d PDU A 2 H53C H 0.4675 1.1813 0.2264 0.042 Uiso 0.50 1 calc PR A 2 H53D H 0.3423 1.1645 0.2070 0.042 Uiso 0.50 1 calc PR A 2 C52A C 0.3981(4) 1.1156(3) 0.3046(2) 0.0353(10) Uani 0.50 1 d PDU A 2 H52C H 0.3308 1.0846 0.3061 0.042 Uiso 0.50 1 calc PR A 2 H52D H 0.3888 1.1630 0.3359 0.042 Uiso 0.50 1 calc PR A 2 C513 C 0.4522(9) 1.0422(7) 0.4134(5) 0.0434(16) Uani 0.50 1 d PDU A 2 H51G H 0.4403 1.0878 0.4457 0.065 Uiso 0.50 1 calc PR A 2 H51H H 0.5079 1.0086 0.4377 0.065 Uiso 0.50 1 calc PR A 2 H51I H 0.3848 1.0126 0.4061 0.065 Uiso 0.50 1 calc PR A 2 C514 C 0.5854(12) 1.1165(11) 0.3512(6) 0.0414(17) Uani 0.50 1 d PDU A 2 H51J H 0.5692 1.1632 0.3807 0.062 Uiso 0.50 1 calc PR A 2 H51K H 0.6105 1.1323 0.3018 0.062 Uiso 0.50 1 calc PR A 2 H51L H 0.6418 1.0858 0.3785 0.062 Uiso 0.50 1 calc PR A 2 C543 C 0.3428(10) 1.0356(6) 0.1450(4) 0.0446(14) Uani 0.50 1 d PDU A 2 H54G H 0.2961 1.0721 0.1157 0.067 Uiso 0.50 1 calc PR A 2 H54H H 0.3036 1.0145 0.1872 0.067 Uiso 0.50 1 calc PR A 2 H54I H 0.3641 0.9926 0.1123 0.067 Uiso 0.50 1 calc PR A 2 C544 C 0.483(2) 1.1150(16) 0.1081(10) 0.0430(19) Uani 0.50 1 d PDU A 2 H54J H 0.4962 1.0753 0.0696 0.064 Uiso 0.50 1 calc PR A 2 H54K H 0.5509 1.1415 0.1229 0.064 Uiso 0.50 1 calc PR A 2 H54L H 0.4308 1.1534 0.0873 0.064 Uiso 0.50 1 calc PR A 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 Na1 0.0282(4) 0.0210(4) 0.0228(4) -0.0011(3) 0.0037(3) 0.0031(3) Zn1 0.02099(12) 0.01911(11) 0.01849(10) 0.00046(9) 0.00550(8) 0.00053(10) C1 0.0253(11) 0.0252(11) 0.0249(9) -0.0030(8) 0.0033(8) -0.0024(9) C11 0.0312(13) 0.0484(14) 0.0445(13) -0.0159(10) 0.0054(11) -0.0115(11) C12 0.0421(14) 0.0349(13) 0.0292(10) -0.0052(9) -0.0042(10) 0.0014(11) C13 0.0398(14) 0.0239(11) 0.0283(11) -0.0040(8) 0.0041(10) -0.0034(10) N21 0.0197(8) 0.0191(8) 0.0188(7) -0.0012(6) 0.0031(6) -0.0004(7) C22 0.0193(10) 0.0214(10) 0.0186(9) -0.0006(7) 0.0048(8) 0.0016(8) C23 0.0199(10) 0.0285(12) 0.0267(9) 0.0018(8) 0.0081(8) 0.0011(9) C24 0.0240(12) 0.0254(11) 0.0259(10) 0.0068(8) 0.0083(9) -0.0028(9) C25 0.0242(11) 0.0142(9) 0.0223(9) 0.0004(7) 0.0054(8) 0.0001(8) C26 0.0209(11) 0.0197(10) 0.0211(9) -0.0031(7) 0.0067(8) -0.0007(8) C20 0.0287(12) 0.0231(11) 0.0206(9) -0.0005(8) 0.0036(8) 0.0019(9) C201 0.0583(16) 0.0289(13) 0.0320(11) -0.0085(9) -0.0088(11) 0.0027(11) C202 0.0360(14) 0.0454(13) 0.0272(11) 0.0078(9) 0.0018(10) -0.0009(11) C203 0.0285(13) 0.0367(12) 0.0311(11) -0.0013(9) -0.0023(9) -0.0032(10) O3 0.0218(8) 0.0233(7) 0.0202(6) 0.0035(5) 0.0071(5) 0.0017(6) C30 0.0176(10) 0.0234(10) 0.0208(9) 0.0005(8) 0.0031(8) -0.0003(8) C31 0.0191(11) 0.0229(11) 0.0267(10) 0.0058(8) 0.0074(8) 0.0017(8) C32 0.0249(12) 0.0424(13) 0.0289(10) 0.0091(9) 0.0038(9) 0.0041(10) C33 0.0285(14) 0.0654(16) 0.0497(14) 0.0210(12) 0.0051(11) 0.0207(12) C34 0.0399(15) 0.0620(17) 0.0542(15) 0.0177(12) 0.0255(13) 0.0307(13) C35 0.0485(16) 0.0526(15) 0.0352(12) 0.0122(11) 0.0237(12) 0.0209(12) C36 0.0306(13) 0.0397(13) 0.0281(10) 0.0103(9) 0.0091(9) 0.0125(10) N4 0.0216(9) 0.0197(8) 0.0191(8) 0.0000(6) 0.0062(7) -0.0007(7) C41 0.0293(12) 0.0209(10) 0.0217(9) 0.0011(8) 0.0107(9) -0.0021(9) C411 0.0367(13) 0.0278(12) 0.0300(10) -0.0026(8) 0.0163(10) -0.0032(10) C412 0.0449(14) 0.0279(11) 0.0213(10) 0.0044(8) 0.0091(9) 0.0001(10) C42 0.0381(13) 0.0194(11) 0.0307(11) 0.0017(8) 0.0160(10) -0.0033(9) C43 0.0277(12) 0.0218(11) 0.0425(12) 0.0001(9) 0.0136(10) -0.0067(9) C44 0.0251(12) 0.0271(11) 0.0331(11) -0.0022(8) 0.0038(9) -0.0052(9) C45 0.0208(11) 0.0217(10) 0.0258(10) 0.0011(8) 0.0025(8) -0.0009(8) C451 0.0253(11) 0.0275(11) 0.0375(11) 0.0052(9) 0.0019(9) 0.0001(9) C452 0.0283(12) 0.0280(11) 0.0223(10) 0.0013(8) 0.0011(9) -0.0040(9) N51 0.0337(16) 0.025(4) 0.0273(16) -0.0076(16) -0.0028(12) 0.0039(18) N54 0.023(3) 0.027(4) 0.019(2) -0.0047(14) -0.006(3) -0.004(2) C511 0.057(5) 0.044(3) 0.030(5) -0.008(3) 0.007(3) 0.000(3) C512 0.045(2) 0.0417(19) 0.037(6) -0.018(5) -0.002(4) 0.0011(18) C52 0.041(3) 0.034(3) 0.0317(19) -0.0065(16) 0.0051(18) 0.0106(19) C53 0.037(3) 0.029(3) 0.0371(15) -0.0024(18) -0.0015(19) 0.0091(16) C541 0.0419(18) 0.045(4) 0.044(5) -0.003(3) -0.018(4) -0.010(2) C542 0.053(2) 0.039(2) 0.037(5) 0.006(4) -0.002(5) -0.0037(17) N51A 0.0337(16) 0.025(4) 0.0273(16) -0.0076(16) -0.0028(12) 0.0039(18) N54A 0.023(3) 0.027(4) 0.019(2) -0.0047(14) -0.006(3) -0.004(2) C53A 0.037(3) 0.029(3) 0.0371(15) -0.0024(18) -0.0015(19) 0.0091(16) C52A 0.041(3) 0.034(3) 0.0317(19) -0.0065(16) 0.0051(18) 0.0106(19) C513 0.057(5) 0.044(3) 0.030(5) -0.008(3) 0.007(3) 0.000(3) C514 0.045(2) 0.0417(19) 0.037(6) -0.018(5) -0.002(4) 0.0011(18) C543 0.0419(18) 0.045(4) 0.044(5) -0.003(3) -0.018(4) -0.010(2) C544 0.053(2) 0.039(2) 0.037(5) 0.006(4) -0.002(5) -0.0037(17) _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 O3 2.2585(13) . ? Na1 N51A 2.44(2) . ? Na1 N4 2.4482(16) . ? Na1 N54A 2.52(2) . ? Na1 N51 2.53(2) . ? Na1 N54 2.54(2) . ? Na1 C452 3.088(2) . ? Na1 Zn1 3.1157(7) . ? Na1 C53 3.118(5) . ? Zn1 N4 2.0121(14) . ? Zn1 C1 2.0438(18) . ? Zn1 O3 2.1041(12) . ? Zn1 N21 2.1938(13) . ? C1 C13 1.527(3) . ? C1 C12 1.531(2) . ? C1 C11 1.531(3) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? N21 C26 1.286(2) . ? N21 C22 1.406(2) . ? C22 C30 1.383(2) . ? C22 C23 1.445(2) . ? C23 C24 1.334(2) . ? C23 H23A 0.9500 . ? C24 C25 1.493(3) . ? C24 H24A 0.9500 . ? C25 C26 1.511(2) . ? C25 C20 1.567(2) . ? C25 H25A 1.0000 . ? C26 H26A 0.9500 . ? C20 C203 1.517(3) . ? C20 C201 1.528(2) . ? C20 C202 1.532(2) . ? C201 H20A 0.9800 . ? C201 H20B 0.9800 . ? C201 H20C 0.9800 . ? C202 H20D 0.9800 . ? C202 H20E 0.9800 . ? C202 H20F 0.9800 . ? C203 H20G 0.9800 . ? C203 H20H 0.9800 . ? C203 H20I 0.9800 . ? O3 C30 1.3042(19) . ? C30 C31 1.490(2) . ? C31 C32 1.387(3) . ? C31 C36 1.391(2) . ? C32 C33 1.383(3) . ? C32 H32A 0.9500 . ? C33 C34 1.380(3) . ? C33 H33A 0.9500 . ? C34 C35 1.368(3) . ? C34 H34A 0.9500 . ? C35 C36 1.385(3) . ? C35 H35A 0.9500 . ? C36 H36A 0.9500 . ? N4 C45 1.485(2) . ? N4 C41 1.489(2) . ? C41 C412 1.526(3) . ? C41 C42 1.540(3) . ? C41 C411 1.544(2) . ? C411 H41A 0.9800 . ? C411 H41B 0.9800 . ? C411 H41C 0.9800 . ? C412 H41D 0.9800 . ? C412 H41E 0.9800 . ? C412 H41F 0.9800 . ? C42 C43 1.504(3) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.516(2) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.541(3) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C452 1.537(2) . ? C45 C451 1.550(2) . ? C451 H45A 0.9800 . ? C451 H45B 0.9800 . ? C451 H45C 0.9800 . ? C452 H45D 0.9800 . ? C452 H45E 0.9800 . ? C452 H45F 0.9800 . ? N51 C511 1.461(8) . ? N51 C512 1.467(8) . ? N51 C52 1.481(8) . ? N54 C541 1.460(7) . ? N54 C542 1.474(8) . ? N54 C53 1.477(8) . ? C511 H51A 0.9800 . ? C511 H51B 0.9800 . ? C511 H51C 0.9800 . ? C512 H51D 0.9800 . ? C512 H51E 0.9800 . ? C512 H51F 0.9800 . ? C52 C53 1.537(6) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C541 H54A 0.9800 . ? C541 H54B 0.9800 . ? C541 H54C 0.9800 . ? C542 H54D 0.9800 . ? C542 H54E 0.9800 . ? C542 H54F 0.9800 . ? N51A C513 1.459(8) . ? N51A C514 1.470(8) . ? N51A C52A 1.480(8) . ? N54A C543 1.470(7) . ? N54A C544 1.470(8) . ? N54A C53A 1.473(8) . ? C53A C52A 1.459(5) . ? C53A H53C 0.9900 . ? C53A H53D 0.9900 . ? C52A H52C 0.9900 . ? C52A H52D 0.9900 . ? C513 H51G 0.9800 . ? C513 H51H 0.9800 . ? C513 H51I 0.9800 . ? C514 H51J 0.9800 . ? C514 H51K 0.9800 . ? C514 H51L 0.9800 . ? C543 H54G 0.9800 . ? C543 H54H 0.9800 . ? C543 H54I 0.9800 . ? C544 H54J 0.9800 . ? C544 H54K 0.9800 . ? C544 H54L 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 O3 Na1 N51A 113.5(3) . . ? O3 Na1 N4 81.19(5) . . ? N51A Na1 N4 136.8(2) . . ? O3 Na1 N54A 122.8(2) . . ? N51A Na1 N54A 73.2(3) . . ? N4 Na1 N54A 134.4(2) . . ? O3 Na1 N51 118.8(3) . . ? N51A Na1 N51 5.4(5) . . ? N4 Na1 N51 136.3(2) . . ? N54A Na1 N51 69.8(3) . . ? O3 Na1 N54 115.7(2) . . ? N51A Na1 N54 77.8(3) . . ? N4 Na1 N54 134.3(2) . . ? N54A Na1 N54 7.5(4) . . ? N51 Na1 N54 74.8(3) . . ? O3 Na1 C452 80.11(5) . . ? N51A Na1 C452 90.4(2) . . ? N4 Na1 C452 50.71(5) . . ? N54A Na1 C452 155.5(2) . . ? N51 Na1 C452 92.3(2) . . ? N54 Na1 C452 163.0(2) . . ? O3 Na1 Zn1 42.47(3) . . ? N51A Na1 Zn1 146.2(2) . . ? N4 Na1 Zn1 40.20(3) . . ? N54A Na1 Zn1 136.62(18) . . ? N51 Na1 Zn1 151.0(2) . . ? N54 Na1 Zn1 130.28(17) . . ? C452 Na1 Zn1 65.38(4) . . ? O3 Na1 C53 111.27(10) . . ? N51A Na1 C53 52.5(2) . . ? N4 Na1 C53 161.23(10) . . ? N54A Na1 C53 26.9(3) . . ? N51 Na1 C53 50.8(2) . . ? N54 Na1 C53 27.96(19) . . ? C452 Na1 C53 142.84(9) . . ? Zn1 Na1 C53 145.75(9) . . ? N4 Zn1 C1 138.57(7) . . ? N4 Zn1 O3 96.27(5) . . ? C1 Zn1 O3 111.79(6) . . ? N4 Zn1 N21 116.39(6) . . ? C1 Zn1 N21 99.30(6) . . ? O3 Zn1 N21 78.16(5) . . ? N4 Zn1 Na1 51.75(4) . . ? C1 Zn1 Na1 135.92(5) . . ? O3 Zn1 Na1 46.45(3) . . ? N21 Zn1 Na1 109.01(4) . . ? C13 C1 C12 107.10(15) . . ? C13 C1 C11 107.45(16) . . ? C12 C1 C11 107.44(17) . . ? C13 C1 Zn1 108.94(12) . . ? C12 C1 Zn1 118.11(13) . . ? C11 C1 Zn1 107.37(12) . . ? C1 C11 H11A 109.5 . . ? C1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C1 C12 H12A 109.5 . . ? C1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C1 C13 H13A 109.5 . . ? C1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C26 N21 C22 119.77(15) . . ? C26 N21 Zn1 130.86(12) . . ? C22 N21 Zn1 108.68(10) . . ? C30 C22 N21 116.04(15) . . ? C30 C22 C23 126.10(17) . . ? N21 C22 C23 117.09(15) . . ? C24 C23 C22 121.56(18) . . ? C24 C23 H23A 119.2 . . ? C22 C23 H23A 119.2 . . ? C23 C24 C25 121.78(17) . . ? C23 C24 H24A 119.1 . . ? C25 C24 H24A 119.1 . . ? C24 C25 C26 108.01(15) . . ? C24 C25 C20 114.24(14) . . ? C26 C25 C20 111.79(15) . . ? C24 C25 H25A 107.5 . . ? C26 C25 H25A 107.5 . . ? C20 C25 H25A 107.5 . . ? N21 C26 C25 126.34(16) . . ? N21 C26 H26A 116.8 . . ? C25 C26 H26A 116.8 . . ? C203 C20 C201 109.53(17) . . ? C203 C20 C202 109.06(16) . . ? C201 C20 C202 108.83(16) . . ? C203 C20 C25 110.30(14) . . ? C201 C20 C25 110.33(15) . . ? C202 C20 C25 108.76(15) . . ? C20 C201 H20A 109.5 . . ? C20 C201 H20B 109.5 . . ? H20A C201 H20B 109.5 . . ? C20 C201 H20C 109.5 . . ? H20A C201 H20C 109.5 . . ? H20B C201 H20C 109.5 . . ? C20 C202 H20D 109.5 . . ? C20 C202 H20E 109.5 . . ? H20D C202 H20E 109.5 . . ? C20 C202 H20F 109.5 . . ? H20D C202 H20F 109.5 . . ? H20E C202 H20F 109.5 . . ? C20 C203 H20G 109.5 . . ? C20 C203 H20H 109.5 . . ? H20G C203 H20H 109.5 . . ? C20 C203 H20I 109.5 . . ? H20G C203 H20I 109.5 . . ? H20H C203 H20I 109.5 . . ? C30 O3 Zn1 112.27(11) . . ? C30 O3 Na1 136.54(11) . . ? Zn1 O3 Na1 91.08(5) . . ? O3 C30 C22 122.64(16) . . ? O3 C30 C31 115.46(15) . . ? C22 C30 C31 121.88(15) . . ? C32 C31 C36 118.11(18) . . ? C32 C31 C30 119.42(16) . . ? C36 C31 C30 122.29(17) . . ? C33 C32 C31 120.88(19) . . ? C33 C32 H32A 119.6 . . ? C31 C32 H32A 119.6 . . ? C34 C33 C32 120.1(2) . . ? C34 C33 H33A 120.0 . . ? C32 C33 H33A 120.0 . . ? C35 C34 C33 119.9(2) . . ? C35 C34 H34A 120.0 . . ? C33 C34 H34A 120.0 . . ? C34 C35 C36 120.2(2) . . ? C34 C35 H35A 119.9 . . ? C36 C35 H35A 119.9 . . ? C35 C36 C31 120.87(19) . . ? C35 C36 H36A 119.6 . . ? C31 C36 H36A 119.6 . . ? C45 N4 C41 116.40(15) . . ? C45 N4 Zn1 117.10(10) . . ? C41 N4 Zn1 111.15(11) . . ? C45 N4 Na1 109.25(10) . . ? C41 N4 Na1 111.32(10) . . ? Zn1 N4 Na1 88.05(6) . . ? N4 C41 C412 107.06(15) . . ? N4 C41 C42 111.95(14) . . ? C412 C41 C42 106.94(15) . . ? N4 C41 C411 114.12(14) . . ? C412 C41 C411 107.91(15) . . ? C42 C41 C411 108.53(16) . . ? C41 C411 H41A 109.5 . . ? C41 C411 H41B 109.5 . . ? H41A C411 H41B 109.5 . . ? C41 C411 H41C 109.5 . . ? H41A C411 H41C 109.5 . . ? H41B C411 H41C 109.5 . . ? C41 C412 H41D 109.5 . . ? C41 C412 H41E 109.5 . . ? H41D C412 H41E 109.5 . . ? C41 C412 H41F 109.5 . . ? H41D C412 H41F 109.5 . . ? H41E C412 H41F 109.5 . . ? C43 C42 C41 113.31(15) . . ? C43 C42 H42A 108.9 . . ? C41 C42 H42A 108.9 . . ? C43 C42 H42B 108.9 . . ? C41 C42 H42B 108.9 . . ? H42A C42 H42B 107.7 . . ? C42 C43 C44 108.08(16) . . ? C42 C43 H43A 110.1 . . ? C44 C43 H43A 110.1 . . ? C42 C43 H43B 110.1 . . ? C44 C43 H43B 110.1 . . ? H43A C43 H43B 108.4 . . ? C43 C44 C45 113.06(15) . . ? C43 C44 H44A 109.0 . . ? C45 C44 H44A 109.0 . . ? C43 C44 H44B 109.0 . . ? C45 C44 H44B 109.0 . . ? H44A C44 H44B 107.8 . . ? N4 C45 C452 107.74(15) . . ? N4 C45 C44 112.11(14) . . ? C452 C45 C44 106.40(15) . . ? N4 C45 C451 114.38(14) . . ? C452 C45 C451 107.27(14) . . ? C44 C45 C451 108.54(16) . . ? C45 C451 H45A 109.5 . . ? C45 C451 H45B 109.5 . . ? H45A C451 H45B 109.5 . . ? C45 C451 H45C 109.5 . . ? H45A C451 H45C 109.5 . . ? H45B C451 H45C 109.5 . . ? C45 C452 Na1 82.11(10) . . ? C45 C452 H45D 109.5 . . ? Na1 C452 H45D 41.2 . . ? C45 C452 H45E 109.5 . . ? Na1 C452 H45E 149.8 . . ? H45D C452 H45E 109.5 . . ? C45 C452 H45F 109.5 . . ? Na1 C452 H45F 91.4 . . ? H45D C452 H45F 109.5 . . ? H45E C452 H45F 109.5 . . ? C511 N51 C512 109.7(13) . . ? C511 N51 C52 112.2(8) . . ? C512 N51 C52 109.6(10) . . ? C511 N51 Na1 102.8(10) . . ? C512 N51 Na1 116.2(10) . . ? C52 N51 Na1 106.3(9) . . ? C541 N54 C542 112.2(14) . . ? C541 N54 C53 111.7(6) . . ? C542 N54 C53 111.9(13) . . ? C541 N54 Na1 104.3(10) . . ? C542 N54 Na1 117.6(15) . . ? C53 N54 Na1 98.2(9) . . ? N51 C52 C53 110.6(8) . . ? N51 C52 H52A 109.5 . . ? C53 C52 H52A 109.5 . . ? N51 C52 H52B 109.5 . . ? C53 C52 H52B 109.5 . . ? H52A C52 H52B 108.1 . . ? N54 C53 C52 112.4(6) . . ? N54 C53 Na1 53.8(8) . . ? C52 C53 Na1 81.6(3) . . ? N54 C53 H53A 109.1 . . ? C52 C53 H53A 109.1 . . ? Na1 C53 H53A 79.8 . . ? N54 C53 H53B 109.1 . . ? C52 C53 H53B 109.1 . . ? Na1 C53 H53B 162.9 . . ? H53A C53 H53B 107.9 . . ? C513 N51A C514 109.6(13) . . ? C513 N51A C52A 107.1(8) . . ? C514 N51A C52A 110.5(10) . . ? C513 N51A Na1 115.3(10) . . ? C514 N51A Na1 108.6(10) . . ? C52A N51A Na1 105.7(9) . . ? C543 N54A C544 104.5(15) . . ? C543 N54A C53A 110.8(7) . . ? C544 N54A C53A 106.7(13) . . ? C543 N54A Na1 97.1(10) . . ? C544 N54A Na1 127.1(15) . . ? C53A N54A Na1 109.6(9) . . ? C52A C53A N54A 114.6(8) . . ? C52A C53A H53C 108.6 . . ? N54A C53A H53C 108.6 . . ? C52A C53A H53D 108.6 . . ? N54A C53A H53D 108.6 . . ? H53C C53A H53D 107.6 . . ? C53A C52A N51A 116.3(7) . . ? C53A C52A H52C 108.2 . . ? N51A C52A H52C 108.2 . . ? C53A C52A H52D 108.2 . . ? N51A C52A H52D 108.2 . . ? H52C C52A H52D 107.4 . . ? N51A C513 H51G 109.5 . . ? N51A C513 H51H 109.5 . . ? H51G C513 H51H 109.5 . . ? N51A C513 H51I 109.5 . . ? H51G C513 H51I 109.5 . . ? H51H C513 H51I 109.5 . . ? N51A C514 H51J 109.5 . . ? N51A C514 H51K 109.5 . . ? H51J C514 H51K 109.5 . . ? N51A C514 H51L 109.5 . . ? H51J C514 H51L 109.5 . . ? H51K C514 H51L 109.5 . . ? N54A C543 H54G 109.5 . . ? N54A C543 H54H 109.5 . . ? H54G C543 H54H 109.5 . . ? N54A C543 H54I 109.5 . . ? H54G C543 H54I 109.5 . . ? H54H C543 H54I 109.5 . . ? N54A C544 H54J 109.5 . . ? N54A C544 H54K 109.5 . . ? H54J C544 H54K 109.5 . . ? N54A C544 H54L 109.5 . . ? H54J C544 H54L 109.5 . . ? H54K C544 H54L 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 O3 Na1 Zn1 N4 -160.27(7) . . . . ? N51A Na1 Zn1 N4 -105.2(5) . . . . ? N54A Na1 Zn1 N4 109.0(4) . . . . ? N51 Na1 Zn1 N4 -100.2(5) . . . . ? N54 Na1 Zn1 N4 114.6(3) . . . . ? C452 Na1 Zn1 N4 -57.52(6) . . . . ? C53 Na1 Zn1 N4 150.27(17) . . . . ? O3 Na1 Zn1 C1 75.79(9) . . . . ? N51A Na1 Zn1 C1 130.8(5) . . . . ? N4 Na1 Zn1 C1 -123.94(9) . . . . ? N54A Na1 Zn1 C1 -14.9(4) . . . . ? N51 Na1 Zn1 C1 135.9(5) . . . . ? N54 Na1 Zn1 C1 -9.3(3) . . . . ? C452 Na1 Zn1 C1 178.54(8) . . . . ? C53 Na1 Zn1 C1 26.33(18) . . . . ? N51A Na1 Zn1 O3 55.0(5) . . . . ? N4 Na1 Zn1 O3 160.27(7) . . . . ? N54A Na1 Zn1 O3 -90.7(4) . . . . ? N51 Na1 Zn1 O3 60.1(5) . . . . ? N54 Na1 Zn1 O3 -85.1(3) . . . . ? C452 Na1 Zn1 O3 102.75(6) . . . . ? C53 Na1 Zn1 O3 -49.46(17) . . . . ? O3 Na1 Zn1 N21 -51.17(6) . . . . ? N51A Na1 Zn1 N21 3.9(5) . . . . ? N4 Na1 Zn1 N21 109.10(7) . . . . ? N54A Na1 Zn1 N21 -141.9(4) . . . . ? N51 Na1 Zn1 N21 8.9(5) . . . . ? N54 Na1 Zn1 N21 -136.3(3) . . . . ? C452 Na1 Zn1 N21 51.57(6) . . . . ? C53 Na1 Zn1 N21 -100.63(17) . . . . ? N4 Zn1 C1 C13 86.56(15) . . . . ? O3 Zn1 C1 C13 -144.34(11) . . . . ? N21 Zn1 C1 C13 -63.46(13) . . . . ? Na1 Zn1 C1 C13 166.49(9) . . . . ? N4 Zn1 C1 C12 -35.8(2) . . . . ? O3 Zn1 C1 C12 93.27(15) . . . . ? N21 Zn1 C1 C12 174.15(14) . . . . ? Na1 Zn1 C1 C12 44.10(18) . . . . ? N4 Zn1 C1 C11 -157.37(12) . . . . ? O3 Zn1 C1 C11 -28.27(15) . . . . ? N21 Zn1 C1 C11 52.61(14) . . . . ? Na1 Zn1 C1 C11 -77.43(15) . . . . ? N4 Zn1 N21 C26 -85.81(16) . . . . ? C1 Zn1 N21 C26 72.53(17) . . . . ? O3 Zn1 N21 C26 -176.98(16) . . . . ? Na1 Zn1 N21 C26 -141.75(15) . . . . ? N4 Zn1 N21 C22 103.98(12) . . . . ? C1 Zn1 N21 C22 -97.69(12) . . . . ? O3 Zn1 N21 C22 12.80(11) . . . . ? Na1 Zn1 N21 C22 48.03(11) . . . . ? C26 N21 C22 C30 175.45(16) . . . . ? Zn1 N21 C22 C30 -13.06(18) . . . . ? C26 N21 C22 C23 -14.0(2) . . . . ? Zn1 N21 C22 C23 157.48(13) . . . . ? C30 C22 C23 C24 -177.63(18) . . . . ? N21 C22 C23 C24 12.9(3) . . . . ? C22 C23 C24 C25 6.8(3) . . . . ? C23 C24 C25 C26 -22.0(2) . . . . ? C23 C24 C25 C20 103.1(2) . . . . ? C22 N21 C26 C25 -4.5(3) . . . . ? Zn1 N21 C26 C25 -173.84(12) . . . . ? C24 C25 C26 N21 21.8(2) . . . . ? C20 C25 C26 N21 -104.7(2) . . . . ? C24 C25 C20 C203 179.16(15) . . . . ? C26 C25 C20 C203 -57.80(19) . . . . ? C24 C25 C20 C201 -59.7(2) . . . . ? C26 C25 C20 C201 63.3(2) . . . . ? C24 C25 C20 C202 59.6(2) . . . . ? C26 C25 C20 C202 -177.36(15) . . . . ? N4 Zn1 O3 C30 -126.93(12) . . . . ? C1 Zn1 O3 C30 84.18(13) . . . . ? N21 Zn1 O3 C30 -11.21(11) . . . . ? Na1 Zn1 O3 C30 -142.40(13) . . . . ? N4 Zn1 O3 Na1 15.47(5) . . . . ? C1 Zn1 O3 Na1 -133.43(6) . . . . ? N21 Zn1 O3 Na1 131.18(5) . . . . ? N51A Na1 O3 C30 -25.4(3) . . . . ? N4 Na1 O3 C30 112.08(17) . . . . ? N54A Na1 O3 C30 -110.0(3) . . . . ? N51 Na1 O3 C30 -26.5(3) . . . . ? N54 Na1 O3 C30 -112.7(3) . . . . ? C452 Na1 O3 C30 60.65(17) . . . . ? Zn1 Na1 O3 C30 124.82(18) . . . . ? C53 Na1 O3 C30 -82.50(19) . . . . ? N51A Na1 O3 Zn1 -150.2(2) . . . . ? N4 Na1 O3 Zn1 -12.74(4) . . . . ? N54A Na1 O3 Zn1 125.2(2) . . . . ? N51 Na1 O3 Zn1 -151.3(2) . . . . ? N54 Na1 O3 Zn1 122.5(2) . . . . ? C452 Na1 O3 Zn1 -64.17(5) . . . . ? C53 Na1 O3 Zn1 152.68(9) . . . . ? Zn1 O3 C30 C22 8.0(2) . . . . ? Na1 O3 C30 C22 -109.52(19) . . . . ? Zn1 O3 C30 C31 -173.47(12) . . . . ? Na1 O3 C30 C31 69.0(2) . . . . ? N21 C22 C30 O3 4.1(3) . . . . ? C23 C22 C30 O3 -165.49(17) . . . . ? N21 C22 C30 C31 -174.37(16) . . . . ? C23 C22 C30 C31 16.1(3) . . . . ? O3 C30 C31 C32 35.5(3) . . . . ? C22 C30 C31 C32 -145.97(19) . . . . ? O3 C30 C31 C36 -139.63(18) . . . . ? C22 C30 C31 C36 38.9(3) . . . . ? C36 C31 C32 C33 -0.2(3) . . . . ? C30 C31 C32 C33 -175.47(19) . . . . ? C31 C32 C33 C34 -0.5(4) . . . . ? C32 C33 C34 C35 0.5(4) . . . . ? C33 C34 C35 C36 0.4(4) . . . . ? C34 C35 C36 C31 -1.1(4) . . . . ? C32 C31 C36 C35 1.0(3) . . . . ? C30 C31 C36 C35 176.14(19) . . . . ? C1 Zn1 N4 C45 -130.03(13) . . . . ? O3 Zn1 N4 C45 96.43(12) . . . . ? N21 Zn1 N4 C45 16.57(14) . . . . ? Na1 Zn1 N4 C45 110.68(13) . . . . ? C1 Zn1 N4 C41 7.15(17) . . . . ? O3 Zn1 N4 C41 -126.39(11) . . . . ? N21 Zn1 N4 C41 153.74(11) . . . . ? Na1 Zn1 N4 C41 -112.14(12) . . . . ? C1 Zn1 N4 Na1 119.29(9) . . . . ? O3 Zn1 N4 Na1 -14.25(5) . . . . ? N21 Zn1 N4 Na1 -94.11(6) . . . . ? O3 Na1 N4 C45 -104.75(11) . . . . ? N51A Na1 N4 C45 10.3(4) . . . . ? N54A Na1 N4 C45 127.3(3) . . . . ? N51 Na1 N4 C45 18.2(4) . . . . ? N54 Na1 N4 C45 137.8(3) . . . . ? C452 Na1 N4 C45 -20.37(10) . . . . ? Zn1 Na1 N4 C45 -118.09(12) . . . . ? C53 Na1 N4 C45 122.0(3) . . . . ? O3 Na1 N4 C41 125.31(11) . . . . ? N51A Na1 N4 C41 -119.6(4) . . . . ? N54A Na1 N4 C41 -2.7(3) . . . . ? N51 Na1 N4 C41 -111.8(4) . . . . ? N54 Na1 N4 C41 7.9(3) . . . . ? C452 Na1 N4 C41 -150.30(13) . . . . ? Zn1 Na1 N4 C41 111.98(12) . . . . ? C53 Na1 N4 C41 -7.9(3) . . . . ? O3 Na1 N4 Zn1 13.34(5) . . . . ? N51A Na1 N4 Zn1 128.4(4) . . . . ? N54A Na1 N4 Zn1 -114.6(3) . . . . ? N51 Na1 N4 Zn1 136.3(3) . . . . ? N54 Na1 N4 Zn1 -104.1(3) . . . . ? C452 Na1 N4 Zn1 97.72(7) . . . . ? C53 Na1 N4 Zn1 -119.9(3) . . . . ? C45 N4 C41 C412 -161.88(14) . . . . ? Zn1 N4 C41 C412 60.62(15) . . . . ? Na1 N4 C41 C412 -35.80(16) . . . . ? C45 N4 C41 C42 -45.0(2) . . . . ? Zn1 N4 C41 C42 177.52(12) . . . . ? Na1 N4 C41 C42 81.10(16) . . . . ? C45 N4 C41 C411 78.8(2) . . . . ? Zn1 N4 C41 C411 -58.71(18) . . . . ? Na1 N4 C41 C411 -155.13(13) . . . . ? N4 C41 C42 C43 51.6(2) . . . . ? C412 C41 C42 C43 168.61(15) . . . . ? C411 C41 C42 C43 -75.21(19) . . . . ? C41 C42 C43 C44 -57.4(2) . . . . ? C42 C43 C44 C45 57.2(2) . . . . ? C41 N4 C45 C452 161.75(13) . . . . ? Zn1 N4 C45 C452 -63.31(16) . . . . ? Na1 N4 C45 C452 34.64(15) . . . . ? C41 N4 C45 C44 45.0(2) . . . . ? Zn1 N4 C45 C44 179.96(11) . . . . ? Na1 N4 C45 C44 -82.10(15) . . . . ? C41 N4 C45 C451 -79.10(19) . . . . ? Zn1 N4 C45 C451 55.85(18) . . . . ? Na1 N4 C45 C451 153.79(12) . . . . ? C43 C44 C45 N4 -51.3(2) . . . . ? C43 C44 C45 C452 -168.89(16) . . . . ? C43 C44 C45 C451 76.0(2) . . . . ? N4 C45 C452 Na1 -25.44(11) . . . . ? C44 C45 C452 Na1 94.97(13) . . . . ? C451 C45 C452 Na1 -149.03(13) . . . . ? O3 Na1 C452 C45 105.35(10) . . . . ? N51A Na1 C452 C45 -140.9(3) . . . . ? N4 Na1 C452 C45 18.69(9) . . . . ? N54A Na1 C452 C45 -93.9(6) . . . . ? N51 Na1 C452 C45 -135.8(3) . . . . ? N54 Na1 C452 C45 -95.7(8) . . . . ? Zn1 Na1 C452 C45 63.40(9) . . . . ? C53 Na1 C452 C45 -142.34(18) . . . . ? O3 Na1 N51 C511 2.9(6) . . . . ? N51A Na1 N51 C511 -8(4) . . . . ? N4 Na1 N51 C511 -105.9(5) . . . . ? N54A Na1 N51 C511 120.1(6) . . . . ? N54 Na1 N51 C511 114.2(6) . . . . ? C452 Na1 N51 C511 -77.0(5) . . . . ? Zn1 Na1 N51 C511 -39.0(9) . . . . ? C53 Na1 N51 C511 97.9(6) . . . . ? O3 Na1 N51 C512 122.7(7) . . . . ? N51A Na1 N51 C512 112(5) . . . . ? N4 Na1 N51 C512 13.9(9) . . . . ? N54A Na1 N51 C512 -120.1(8) . . . . ? N54 Na1 N51 C512 -126.0(8) . . . . ? C452 Na1 N51 C512 42.7(7) . . . . ? Zn1 Na1 N51 C512 80.8(8) . . . . ? C53 Na1 N51 C512 -142.3(8) . . . . ? O3 Na1 N51 C52 -115.1(5) . . . . ? N51A Na1 N51 C52 -126(5) . . . . ? N4 Na1 N51 C52 136.0(4) . . . . ? N54A Na1 N51 C52 2.0(6) . . . . ? N54 Na1 N51 C52 -3.9(6) . . . . ? C452 Na1 N51 C52 164.9(6) . . . . ? Zn1 Na1 N51 C52 -157.0(3) . . . . ? C53 Na1 N51 C52 -20.2(4) . . . . ? O3 Na1 N54 C541 -27.7(6) . . . . ? N51A Na1 N54 C541 -138.1(7) . . . . ? N4 Na1 N54 C541 75.7(6) . . . . ? N54A Na1 N54 C541 170(4) . . . . ? N51 Na1 N54 C541 -142.8(7) . . . . ? C452 Na1 N54 C541 175.4(5) . . . . ? Zn1 Na1 N54 C541 20.6(7) . . . . ? C53 Na1 N54 C541 -115.0(8) . . . . ? O3 Na1 N54 C542 -152.7(10) . . . . ? N51A Na1 N54 C542 97.0(11) . . . . ? N4 Na1 N54 C542 -49.3(11) . . . . ? N54A Na1 N54 C542 45(3) . . . . ? N51 Na1 N54 C542 92.3(10) . . . . ? C452 Na1 N54 C542 50.4(14) . . . . ? Zn1 Na1 N54 C542 -104.4(10) . . . . ? C53 Na1 N54 C542 120.0(11) . . . . ? O3 Na1 N54 C53 87.3(5) . . . . ? N51A Na1 N54 C53 -23.0(5) . . . . ? N4 Na1 N54 C53 -169.3(3) . . . . ? N54A Na1 N54 C53 -75(3) . . . . ? N51 Na1 N54 C53 -27.7(5) . . . . ? C452 Na1 N54 C53 -69.6(11) . . . . ? Zn1 Na1 N54 C53 135.6(3) . . . . ? C511 N51 C52 C53 -76.2(14) . . . . ? C512 N51 C52 C53 161.7(11) . . . . ? Na1 N51 C52 C53 35.4(7) . . . . ? C541 N54 C53 C52 169.3(10) . . . . ? C542 N54 C53 C52 -63.9(17) . . . . ? Na1 N54 C53 C52 60.2(6) . . . . ? C541 N54 C53 Na1 109.1(14) . . . . ? C542 N54 C53 Na1 -124.2(16) . . . . ? N51 C52 C53 N54 -72.3(11) . . . . ? N51 C52 C53 Na1 -27.1(6) . . . . ? O3 Na1 C53 N54 -104.9(5) . . . . ? N51A Na1 C53 N54 151.2(6) . . . . ? N4 Na1 C53 N54 24.5(6) . . . . ? N54A Na1 C53 N54 16.2(9) . . . . ? N51 Na1 C53 N54 144.6(6) . . . . ? C452 Na1 C53 N54 153.0(5) . . . . ? Zn1 Na1 C53 N54 -71.5(5) . . . . ? O3 Na1 C53 C52 129.3(3) . . . . ? N51A Na1 C53 C52 25.4(4) . . . . ? N4 Na1 C53 C52 -101.3(3) . . . . ? N54A Na1 C53 C52 -109.6(6) . . . . ? N51 Na1 C53 C52 18.8(4) . . . . ? N54 Na1 C53 C52 -125.8(6) . . . . ? C452 Na1 C53 C52 27.3(4) . . . . ? Zn1 Na1 C53 C52 162.7(2) . . . . ? O3 Na1 N51A C513 24.4(7) . . . . ? N4 Na1 N51A C513 -78.2(8) . . . . ? N54A Na1 N51A C513 143.5(8) . . . . ? N51 Na1 N51A C513 -166(5) . . . . ? N54 Na1 N51A C513 137.3(7) . . . . ? C452 Na1 N51A C513 -54.9(7) . . . . ? Zn1 Na1 N51A C513 -12.7(10) . . . . ? C53 Na1 N51A C513 123.9(8) . . . . ? O3 Na1 N51A C514 147.9(6) . . . . ? N4 Na1 N51A C514 45.2(8) . . . . ? N54A Na1 N51A C514 -93.1(7) . . . . ? N51 Na1 N51A C514 -42(5) . . . . ? N54 Na1 N51A C514 -99.3(7) . . . . ? C452 Na1 N51A C514 68.5(7) . . . . ? Zn1 Na1 N51A C514 110.8(7) . . . . ? C53 Na1 N51A C514 -112.6(7) . . . . ? O3 Na1 N51A C52A -93.6(6) . . . . ? N4 Na1 N51A C52A 163.8(4) . . . . ? N54A Na1 N51A C52A 25.5(6) . . . . ? N51 Na1 N51A C52A 76(5) . . . . ? N54 Na1 N51A C52A 19.3(6) . . . . ? C452 Na1 N51A C52A -172.9(6) . . . . ? Zn1 Na1 N51A C52A -130.7(4) . . . . ? C53 Na1 N51A C52A 5.9(4) . . . . ? O3 Na1 N54A C543 -10.9(6) . . . . ? N51A Na1 N54A C543 -118.4(6) . . . . ? N4 Na1 N54A C543 101.1(5) . . . . ? N51 Na1 N54A C543 -122.9(6) . . . . ? N54 Na1 N54A C543 8(3) . . . . ? C452 Na1 N54A C543 -168.2(4) . . . . ? Zn1 Na1 N54A C543 42.5(7) . . . . ? C53 Na1 N54A C543 -82.6(6) . . . . ? O3 Na1 N54A C544 -125.1(11) . . . . ? N51A Na1 N54A C544 127.4(12) . . . . ? N4 Na1 N54A C544 -13.0(12) . . . . ? N51 Na1 N54A C544 122.9(12) . . . . ? N54 Na1 N54A C544 -106(4) . . . . ? C452 Na1 N54A C544 77.7(13) . . . . ? Zn1 Na1 N54A C544 -71.7(12) . . . . ? C53 Na1 N54A C544 163.2(13) . . . . ? O3 Na1 N54A C53A 104.2(5) . . . . ? N51A Na1 N54A C53A -3.3(6) . . . . ? N4 Na1 N54A C53A -143.7(4) . . . . ? N51 Na1 N54A C53A -7.8(6) . . . . ? N54 Na1 N54A C53A 123(4) . . . . ? C452 Na1 N54A C53A -53.0(10) . . . . ? Zn1 Na1 N54A C53A 157.6(4) . . . . ? C53 Na1 N54A C53A 32.6(3) . . . . ? C543 N54A C53A C52A 84.9(14) . . . . ? C544 N54A C53A C52A -161.9(14) . . . . ? Na1 N54A C53A C52A -21.1(7) . . . . ? N54A C53A C52A N51A 50.4(11) . . . . ? C513 N51A C52A C53A -173.1(9) . . . . ? C514 N51A C52A C53A 67.6(15) . . . . ? Na1 N51A C52A C53A -49.7(8) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.415 _refine_diff_density_min -0.436 _refine_diff_density_rms 0.050 #===END