# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © 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_email wangzl@nju.edu.cn _publ_contact_author_name 'Zhilin Wang' loop_ _publ_author_name 'Jinghan Wen' 'Chengying Li' 'Zhirong Geng' 'Xiaoyan Ma' 'Zhilin Wang' data_zn _database_code_depnum_ccdc_archive 'CCDC 806621' #TrackingRef '- C44H42ClN5O3Zn.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H42 Cl N5 O3 Zn' _chemical_formula_sum 'C44 H42 Cl N5 O3 Zn' _chemical_formula_weight 789.65 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.4836(14) _cell_length_b 11.4042(17) _cell_length_c 19.359(4) _cell_angle_alpha 99.107(3) _cell_angle_beta 91.948(3) _cell_angle_gamma 113.645(2) _cell_volume 1882.8(6) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 2908 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 23.33 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.393 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 824 _exptl_absorpt_coefficient_mu 0.772 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8015 _exptl_absorpt_correction_T_max 0.8364 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10359 _diffrn_reflns_av_R_equivalents 0.0317 _diffrn_reflns_av_sigmaI/netI 0.0562 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 26.00 _reflns_number_total 7252 _reflns_number_gt 4890 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+1.55P] 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 7252 _refine_ls_number_parameters 487 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0881 _refine_ls_R_factor_gt 0.0588 _refine_ls_wR_factor_ref 0.1363 _refine_ls_wR_factor_gt 0.1289 _refine_ls_goodness_of_fit_ref 1.099 _refine_ls_restrained_S_all 1.099 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.0611(4) 0.4602(4) 0.3955(2) 0.0463(9) Uani 1 1 d . . . H1A H 0.0973 0.3913 0.3914 0.056 Uiso 1 1 calc R . . H1B H -0.0052 0.4506 0.4332 0.056 Uiso 1 1 calc R . . C2 C 0.2014(4) 0.5941(4) 0.41363(18) 0.0416(8) Uani 1 1 d . . . C3 C 0.3278(4) 0.6076(4) 0.4589(2) 0.0475(9) Uani 1 1 d . . . H3 H 0.3311 0.5370 0.4761 0.057 Uiso 1 1 calc R . . C4 C 0.4482(5) 0.7313(4) 0.4770(2) 0.0463(9) Uani 1 1 d . . . H4 H 0.5314 0.7466 0.5093 0.056 Uiso 1 1 calc R . . C5 C 0.4422(4) 0.8340(4) 0.44544(19) 0.0412(8) Uani 1 1 d . . . H5 H 0.5256 0.9151 0.4530 0.049 Uiso 1 1 calc R . . C6 C 0.3083(4) 0.8102(4) 0.4028(2) 0.0437(9) Uani 1 1 d . . . C7 C 0.2944(5) 0.9190(4) 0.3719(2) 0.0493(10) Uani 1 1 d . . . H7A H 0.3959 0.9778 0.3625 0.059 Uiso 1 1 calc R . . H7B H 0.2554 0.9681 0.4055 0.059 Uiso 1 1 calc R . . C8 C 0.2755(5) 0.8514(4) 0.2423(2) 0.0445(9) Uani 1 1 d . . . H8A H 0.3757 0.9249 0.2492 0.053 Uiso 1 1 calc R . . H8B H 0.2203 0.8516 0.1992 0.053 Uiso 1 1 calc R . . C9 C 0.2976(4) 0.7255(4) 0.2357(2) 0.0437(9) Uani 1 1 d . . . H9A H 0.3538 0.7179 0.1955 0.052 Uiso 1 1 calc R . . H9B H 0.3602 0.7292 0.2773 0.052 Uiso 1 1 calc R . . C10 C 0.1787(4) 0.4968(3) 0.2438(2) 0.0406(8) Uani 1 1 d . . . H10A H 0.2603 0.5267 0.2823 0.049 Uiso 1 1 calc R . . H10B H 0.2124 0.4579 0.2031 0.049 Uiso 1 1 calc R . . C11 C 0.0297(4) 0.3925(4) 0.26416(19) 0.0447(9) Uani 1 1 d . . . H11A H -0.0503 0.3595 0.2247 0.054 Uiso 1 1 calc R . . H11B H 0.0510 0.3202 0.2742 0.054 Uiso 1 1 calc R . . C12 C -0.1974(4) 0.3610(4) 0.3298(2) 0.0445(9) Uani 1 1 d . . . H12A H -0.2572 0.3682 0.2903 0.053 Uiso 1 1 calc R . . H12B H -0.2323 0.3924 0.3726 0.053 Uiso 1 1 calc R . . C13 C -0.2322(5) 0.2136(4) 0.3266(2) 0.0470(9) Uani 1 1 d . . . C14 C -0.1972(5) 0.1806(4) 0.3891(2) 0.0471(9) Uani 1 1 d . . . H14 H -0.1696 0.2414 0.4309 0.057 Uiso 1 1 calc R . . C15 C -0.2034(5) 0.0568(4) 0.3892(2) 0.0500(10) Uani 1 1 d . . . H15 H -0.1800 0.0347 0.4310 0.060 Uiso 1 1 calc R . . C16 C -0.2446(5) -0.0341(4) 0.3268(2) 0.0508(10) Uani 1 1 d . . . H16 H -0.2488 -0.1169 0.3268 0.061 Uiso 1 1 calc R . . C17 C -0.2797(4) -0.0011(4) 0.2643(2) 0.0463(9) Uani 1 1 d . . . C18 C -0.3176(5) -0.0925(4) 0.2012(2) 0.0500(10) Uani 1 1 d . . . H18 H -0.3155 -0.1733 0.2014 0.060 Uiso 1 1 calc R . . C19 C -0.3582(5) -0.0632(4) 0.1386(2) 0.0549(11) Uani 1 1 d . . . H19 H -0.3851 -0.1249 0.0972 0.066 Uiso 1 1 calc R . . C20 C -0.3586(5) 0.0583(4) 0.1377(2) 0.0533(10) Uani 1 1 d . . . H20 H -0.3858 0.0779 0.0958 0.064 Uiso 1 1 calc R . . C21 C -0.3184(5) 0.1505(4) 0.1996(2) 0.0503(10) Uani 1 1 d . . . H21 H -0.3207 0.2311 0.1989 0.060 Uiso 1 1 calc R . . C22 C -0.2735(4) 0.1228(4) 0.2642(2) 0.0457(9) Uani 1 1 d . . . C23 C 0.0617(5) 0.5807(4) 0.1559(2) 0.0449(9) Uani 1 1 d . . . H23A H 0.0332 0.6524 0.1525 0.054 Uiso 1 1 calc R . . H23B H -0.0335 0.5037 0.1543 0.054 Uiso 1 1 calc R . . C24 C 0.1436(4) 0.5573(4) 0.08878(19) 0.0427(8) Uani 1 1 d . . . C25 C 0.2353(5) 0.6690(4) 0.0644(2) 0.0473(9) Uani 1 1 d . . . H25 H 0.2488 0.7505 0.0888 0.057 Uiso 1 1 calc R . . C26 C 0.3069(5) 0.6589(4) 0.0036(2) 0.0494(9) Uani 1 1 d . . . H26 H 0.3682 0.7337 -0.0127 0.059 Uiso 1 1 calc R . . C27 C 0.2867(5) 0.5371(4) -0.0328(2) 0.0498(10) Uani 1 1 d . . . H27 H 0.3346 0.5303 -0.0734 0.060 Uiso 1 1 calc R . . C28 C 0.1950(4) 0.4253(4) -0.0084(2) 0.0467(9) Uani 1 1 d . . . C29 C 0.1727(5) 0.3038(4) -0.0468(2) 0.0492(9) Uani 1 1 d . . . H29 H 0.2232 0.2990 -0.0868 0.059 Uiso 1 1 calc R . . C30 C 0.0758(5) 0.1897(4) -0.0259(2) 0.0501(10) Uani 1 1 d . . . H30 H 0.0614 0.1091 -0.0518 0.060 Uiso 1 1 calc R . . C31 C 0.0002(5) 0.1967(4) 0.0343(2) 0.0485(9) Uani 1 1 d . . . H31 H -0.0645 0.1206 0.0486 0.058 Uiso 1 1 calc R . . C32 C 0.0218(4) 0.3178(4) 0.07297(19) 0.0438(8) Uani 1 1 d . . . H32 H -0.0303 0.3221 0.1125 0.053 Uiso 1 1 calc R . . C33 C 0.1235(4) 0.4354(4) 0.0524(2) 0.0432(8) Uani 1 1 d . . . C34 C 0.1017(4) 0.9519(4) 0.2941(2) 0.0449(9) Uani 1 1 d . . . H34A H 0.0370 0.9502 0.3320 0.054 Uiso 1 1 calc R . . H34B H 0.0342 0.9156 0.2503 0.054 Uiso 1 1 calc R . . C35 C 0.2134(4) 1.1003(4) 0.2931(2) 0.0447(9) Uani 1 1 d . . . C36 C 0.2619(4) 1.1831(4) 0.35809(19) 0.0416(8) Uani 1 1 d . . . H36 H 0.2237 1.1521 0.3983 0.050 Uiso 1 1 calc R . . C37 C 0.3667(5) 1.3117(4) 0.3638(2) 0.0472(9) Uani 1 1 d . . . H37 H 0.3990 1.3664 0.4077 0.057 Uiso 1 1 calc R . . C38 C 0.4234(5) 1.3585(4) 0.3037(2) 0.0512(10) Uani 1 1 d . . . H38 H 0.4947 1.4444 0.3073 0.061 Uiso 1 1 calc R . . C39 C 0.3723(5) 1.2751(4) 0.2371(2) 0.0502(10) Uani 1 1 d . . . C40 C 0.4216(5) 1.3252(4) 0.1770(2) 0.0485(9) Uani 1 1 d . . . H40 H 0.4911 1.4117 0.1810 0.058 Uiso 1 1 calc R . . C41 C 0.3671(5) 1.2460(4) 0.1110(2) 0.0537(10) Uani 1 1 d . . . H41 H 0.4001 1.2795 0.0708 0.064 Uiso 1 1 calc R . . C42 C 0.2633(5) 1.1166(4) 0.1051(2) 0.0489(9) Uani 1 1 d . . . H42 H 0.2268 1.0636 0.0609 0.059 Uiso 1 1 calc R . . C43 C 0.2139(4) 1.0666(4) 0.1652(2) 0.0465(9) Uani 1 1 d . . . H43 H 0.1444 0.9800 0.1613 0.056 Uiso 1 1 calc R . . C44 C 0.2684(5) 1.1458(4) 0.2312(2) 0.0474(9) Uani 1 1 d . . . Cl1 Cl -0.20583(11) 0.62638(9) 0.24567(5) 0.0449(2) Uani 1 1 d . . . N1 N 0.1927(4) 0.6909(3) 0.38580(16) 0.0440(7) Uani 1 1 d . . . N2 N -0.1386(4) 0.7156(3) 0.44193(18) 0.0492(8) Uani 1 1 d . . . N3 N -0.0292(3) 0.4478(3) 0.32835(15) 0.0369(6) Uani 1 1 d . . . N4 N 0.1524(4) 0.6104(3) 0.22727(16) 0.0418(7) Uani 1 1 d . . . N5 N 0.1852(3) 0.8649(3) 0.30357(15) 0.0371(6) Uani 1 1 d . . . O1 O -0.1469(4) 0.6157(3) 0.43016(16) 0.0582(8) Uani 1 1 d . . . O2 O -0.2027(4) 0.7616(3) 0.47991(16) 0.0681(9) Uani 1 1 d . . . O3 O -0.0538(3) 0.7802(3) 0.40600(15) 0.0559(7) Uani 1 1 d . . . Zn3 Zn 0.00987(5) 0.65569(4) 0.31274(2) 0.04586(15) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.046(2) 0.047(2) 0.043(2) 0.0136(17) -0.0031(16) 0.0157(18) C2 0.042(2) 0.047(2) 0.0368(19) 0.0162(16) 0.0131(15) 0.0148(17) C3 0.046(2) 0.049(2) 0.046(2) 0.0138(17) -0.0055(17) 0.0160(18) C4 0.043(2) 0.044(2) 0.048(2) 0.0101(17) -0.0038(17) 0.0136(17) C5 0.0378(19) 0.0392(19) 0.041(2) 0.0016(15) 0.0072(15) 0.0125(16) C6 0.045(2) 0.040(2) 0.045(2) 0.0166(16) -0.0011(16) 0.0134(17) C7 0.050(2) 0.041(2) 0.051(2) 0.0122(17) -0.0142(18) 0.0132(18) C8 0.049(2) 0.040(2) 0.049(2) 0.0138(16) 0.0175(17) 0.0207(17) C9 0.042(2) 0.043(2) 0.048(2) 0.0172(17) 0.0140(16) 0.0155(17) C10 0.0387(19) 0.0398(19) 0.046(2) 0.0125(16) 0.0147(16) 0.0159(16) C11 0.047(2) 0.049(2) 0.039(2) 0.0063(16) 0.0168(16) 0.0211(18) C12 0.039(2) 0.046(2) 0.051(2) 0.0206(17) 0.0163(16) 0.0144(17) C13 0.046(2) 0.040(2) 0.054(2) 0.0165(18) 0.0184(18) 0.0139(17) C14 0.055(2) 0.041(2) 0.045(2) 0.0065(16) 0.0158(17) 0.0188(18) C15 0.053(2) 0.041(2) 0.053(2) 0.0185(18) 0.0158(19) 0.0124(18) C16 0.049(2) 0.051(2) 0.059(3) 0.021(2) 0.0168(19) 0.0221(19) C17 0.038(2) 0.047(2) 0.049(2) 0.0151(17) 0.0143(16) 0.0093(17) C18 0.050(2) 0.041(2) 0.056(2) 0.0025(18) 0.0154(19) 0.0170(18) C19 0.047(2) 0.051(2) 0.055(2) -0.0070(19) 0.0143(19) 0.0144(19) C20 0.051(2) 0.054(2) 0.055(2) 0.022(2) 0.0117(19) 0.016(2) C21 0.048(2) 0.038(2) 0.058(2) 0.0089(18) -0.0041(18) 0.0118(18) C22 0.043(2) 0.047(2) 0.041(2) 0.0084(16) 0.0169(16) 0.0106(18) C23 0.047(2) 0.041(2) 0.050(2) 0.0117(17) 0.0126(17) 0.0194(18) C24 0.043(2) 0.042(2) 0.0382(19) 0.0020(16) 0.0028(16) 0.0149(17) C25 0.053(2) 0.039(2) 0.041(2) -0.0002(16) 0.0131(17) 0.0125(18) C26 0.049(2) 0.054(2) 0.046(2) 0.0152(18) 0.0175(18) 0.0186(19) C27 0.052(2) 0.050(2) 0.051(2) 0.0180(19) 0.0205(19) 0.0213(19) C28 0.044(2) 0.049(2) 0.046(2) 0.0114(18) 0.0065(17) 0.0168(18) C29 0.045(2) 0.051(2) 0.052(2) 0.0128(18) 0.0056(18) 0.0193(19) C30 0.056(2) 0.044(2) 0.046(2) -0.0061(17) 0.0136(18) 0.0209(19) C31 0.045(2) 0.040(2) 0.055(2) 0.0102(17) 0.0113(18) 0.0111(17) C32 0.049(2) 0.039(2) 0.039(2) 0.0088(16) 0.0028(16) 0.0146(17) C33 0.040(2) 0.039(2) 0.048(2) 0.0102(16) 0.0061(16) 0.0124(16) C34 0.044(2) 0.043(2) 0.048(2) 0.0126(17) 0.0138(17) 0.0163(17) C35 0.044(2) 0.045(2) 0.043(2) 0.0124(16) 0.0159(16) 0.0136(17) C36 0.041(2) 0.044(2) 0.043(2) 0.0186(16) 0.0120(16) 0.0151(17) C37 0.048(2) 0.041(2) 0.048(2) 0.0001(17) -0.0076(17) 0.0174(18) C38 0.052(2) 0.050(2) 0.052(2) 0.0098(18) 0.0062(19) 0.022(2) C39 0.050(2) 0.050(2) 0.050(2) 0.0143(18) 0.0052(18) 0.0172(19) C40 0.049(2) 0.047(2) 0.050(2) 0.0122(18) 0.0118(18) 0.0190(18) C41 0.049(2) 0.052(2) 0.056(2) 0.014(2) 0.0042(19) 0.016(2) C42 0.051(2) 0.040(2) 0.048(2) 0.0083(17) -0.0020(18) 0.0121(18) C43 0.044(2) 0.051(2) 0.042(2) 0.0123(17) -0.0072(16) 0.0167(18) C44 0.044(2) 0.050(2) 0.044(2) 0.0081(17) 0.0056(17) 0.0156(18) Cl1 0.0433(5) 0.0419(5) 0.0478(5) 0.0121(4) 0.0081(4) 0.0142(4) N1 0.0460(18) 0.0437(18) 0.0403(17) 0.0138(14) 0.0131(14) 0.0136(15) N2 0.058(2) 0.0411(19) 0.050(2) 0.0180(16) 0.0200(16) 0.0177(17) N3 0.0375(16) 0.0360(16) 0.0377(15) 0.0096(12) 0.0134(12) 0.0139(13) N4 0.0411(17) 0.0418(17) 0.0433(17) 0.0145(13) 0.0085(13) 0.0153(14) N5 0.0365(16) 0.0397(16) 0.0366(16) 0.0119(13) 0.0070(12) 0.0151(13) O1 0.0633(19) 0.0524(19) 0.0640(19) 0.0214(15) -0.0010(15) 0.0259(15) O2 0.0600(19) 0.068(2) 0.0562(18) -0.0227(15) 0.0145(15) 0.0173(16) O3 0.0483(16) 0.0536(17) 0.0606(18) 0.0143(14) 0.0197(14) 0.0132(14) Zn3 0.0456(3) 0.0442(3) 0.0472(3) 0.01589(19) 0.00740(19) 0.0150(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N3 1.488(5) . ? C1 C2 1.547(5) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 N1 1.331(5) . ? C2 C3 1.403(5) . ? C3 C4 1.393(5) . ? C3 H3 0.9300 . ? C4 C5 1.424(5) . ? C4 H4 0.9300 . ? C5 C6 1.396(5) . ? C5 H5 0.9300 . ? C6 N1 1.341(5) . ? C6 C7 1.509(5) . ? C7 N5 1.529(5) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 N5 1.510(4) . ? C8 C9 1.519(5) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 N4 1.454(5) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 N4 1.491(5) . ? C10 C11 1.551(5) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 N3 1.528(4) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 N3 1.507(4) . ? C12 C13 1.568(5) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C14 1.390(6) . ? C13 C22 1.390(5) . ? C14 C15 1.390(5) . ? C14 H14 0.9300 . ? C15 C16 1.390(6) . ? C15 H15 0.9300 . ? C16 C17 1.390(6) . ? C16 H16 0.9300 . ? C17 C22 1.390(6) . ? C17 C18 1.405(5) . ? C18 C19 1.390(6) . ? C18 H18 0.9300 . ? C19 C20 1.390(6) . ? C19 H19 0.9300 . ? C20 C21 1.390(6) . ? C20 H20 0.9300 . ? C21 C22 1.430(6) . ? C21 H21 0.9300 . ? C23 N4 1.518(5) . ? C23 C24 1.577(5) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 C33 1.390(5) . ? C24 C25 1.390(5) . ? C25 C26 1.390(5) . ? C25 H25 0.9300 . ? C26 C27 1.390(6) . ? C26 H26 0.9300 . ? C27 C28 1.390(5) . ? C27 H27 0.9300 . ? C28 C33 1.390(5) . ? C28 C29 1.395(6) . ? C29 C30 1.391(6) . ? C29 H29 0.9300 . ? C30 C31 1.397(5) . ? C30 H30 0.9300 . ? C31 C32 1.394(5) . ? C31 H31 0.9300 . ? C32 C33 1.431(5) . ? C32 H32 0.9300 . ? C34 N5 1.524(5) . ? C34 C35 1.600(5) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C36 1.386(5) . ? C35 C44 1.414(5) . ? C36 C37 1.386(5) . ? C36 H36 0.9300 . ? C37 C38 1.393(6) . ? C37 H37 0.9300 . ? C38 C39 1.414(6) . ? C38 H38 0.9300 . ? C39 C40 1.390(5) . ? C39 C44 1.390(6) . ? C40 C41 1.390(6) . ? C40 H40 0.9300 . ? C41 C42 1.390(6) . ? C41 H41 0.9300 . ? C42 C43 1.390(5) . ? C42 H42 0.9300 . ? C43 C44 1.390(5) . ? C43 H43 0.9300 . ? Cl1 Zn3 2.2617(11) . ? N1 Zn3 2.065(3) . ? N2 O1 1.095(4) . ? N2 O2 1.162(4) . ? N2 O3 1.183(4) . ? N3 Zn3 2.319(3) . ? N4 Zn3 2.297(3) . ? N5 Zn3 2.337(3) . ? O3 Zn3 2.365(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 C1 C2 110.9(3) . . ? N3 C1 H1A 109.5 . . ? C2 C1 H1A 109.5 . . ? N3 C1 H1B 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 108.1 . . ? N1 C2 C3 124.0(3) . . ? N1 C2 C1 117.2(3) . . ? C3 C2 C1 118.8(3) . . ? C4 C3 C2 117.1(3) . . ? C4 C3 H3 121.4 . . ? C2 C3 H3 121.4 . . ? C3 C4 C5 119.1(3) . . ? C3 C4 H4 120.4 . . ? C5 C4 H4 120.4 . . ? C6 C5 C4 118.5(3) . . ? C6 C5 H5 120.8 . . ? C4 C5 H5 120.8 . . ? N1 C6 C5 121.7(3) . . ? N1 C6 C7 118.4(3) . . ? C5 C6 C7 119.9(3) . . ? C6 C7 N5 110.8(3) . . ? C6 C7 H7A 109.5 . . ? N5 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? N5 C7 H7B 109.5 . . ? H7A C7 H7B 108.1 . . ? N5 C8 C9 110.4(3) . . ? N5 C8 H8A 109.6 . . ? C9 C8 H8A 109.6 . . ? N5 C8 H8B 109.6 . . ? C9 C8 H8B 109.6 . . ? H8A C8 H8B 108.1 . . ? N4 C9 C8 113.1(3) . . ? N4 C9 H9A 109.0 . . ? C8 C9 H9A 109.0 . . ? N4 C9 H9B 109.0 . . ? C8 C9 H9B 109.0 . . ? H9A C9 H9B 107.8 . . ? N4 C10 C11 111.6(3) . . ? N4 C10 H10A 109.3 . . ? C11 C10 H10A 109.3 . . ? N4 C10 H10B 109.3 . . ? C11 C10 H10B 109.3 . . ? H10A C10 H10B 108.0 . . ? N3 C11 C10 111.9(3) . . ? N3 C11 H11A 109.2 . . ? C10 C11 H11A 109.2 . . ? N3 C11 H11B 109.2 . . ? C10 C11 H11B 109.2 . . ? H11A C11 H11B 107.9 . . ? N3 C12 C13 114.4(3) . . ? N3 C12 H12A 108.7 . . ? C13 C12 H12A 108.7 . . ? N3 C12 H12B 108.7 . . ? C13 C12 H12B 108.7 . . ? H12A C12 H12B 107.6 . . ? C14 C13 C22 120.0(4) . . ? C14 C13 C12 116.0(3) . . ? C22 C13 C12 123.4(4) . . ? C13 C14 C15 120.0(4) . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? C16 C15 C14 120.0(4) . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C17 C16 C15 120.0(4) . . ? C17 C16 H16 120.0 . . ? C15 C16 H16 120.0 . . ? C16 C17 C22 120.0(4) . . ? C16 C17 C18 119.6(4) . . ? C22 C17 C18 120.4(4) . . ? C19 C18 C17 120.5(4) . . ? C19 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C18 C19 C20 120.0(4) . . ? C18 C19 H19 120.0 . . ? C20 C19 H19 120.0 . . ? C21 C20 C19 120.0(4) . . ? C21 C20 H20 120.0 . . ? C19 C20 H20 120.0 . . ? C20 C21 C22 120.7(4) . . ? C20 C21 H21 119.7 . . ? C22 C21 H21 119.7 . . ? C17 C22 C13 120.0(4) . . ? C17 C22 C21 118.2(4) . . ? C13 C22 C21 121.7(4) . . ? N4 C23 C24 117.4(3) . . ? N4 C23 H23A 108.0 . . ? C24 C23 H23A 108.0 . . ? N4 C23 H23B 108.0 . . ? C24 C23 H23B 108.0 . . ? H23A C23 H23B 107.2 . . ? C33 C24 C25 120.0(3) . . ? C33 C24 C23 124.6(3) . . ? C25 C24 C23 115.3(3) . . ? C24 C25 C26 120.0(4) . . ? C24 C25 H25 120.0 . . ? C26 C25 H25 120.0 . . ? C27 C26 C25 120.0(4) . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C28 C27 C26 120.0(4) . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C27 C28 C33 120.0(4) . . ? C27 C28 C29 119.1(4) . . ? C33 C28 C29 120.9(4) . . ? C30 C29 C28 120.8(4) . . ? C30 C29 H29 119.6 . . ? C28 C29 H29 119.6 . . ? C29 C30 C31 119.7(4) . . ? C29 C30 H30 120.1 . . ? C31 C30 H30 120.1 . . ? C32 C31 C30 119.9(4) . . ? C32 C31 H31 120.0 . . ? C30 C31 H31 120.0 . . ? C31 C32 C33 120.6(4) . . ? C31 C32 H32 119.7 . . ? C33 C32 H32 119.7 . . ? C24 C33 C28 120.0(3) . . ? C24 C33 C32 121.7(3) . . ? C28 C33 C32 118.2(3) . . ? N5 C34 C35 114.7(3) . . ? N5 C34 H34A 108.6 . . ? C35 C34 H34A 108.6 . . ? N5 C34 H34B 108.6 . . ? C35 C34 H34B 108.6 . . ? H34A C34 H34B 107.6 . . ? C36 C35 C44 120.6(3) . . ? C36 C35 C34 115.9(3) . . ? C44 C35 C34 123.4(3) . . ? C37 C36 C35 120.7(3) . . ? C37 C36 H36 119.6 . . ? C35 C36 H36 119.6 . . ? C36 C37 C38 119.7(4) . . ? C36 C37 H37 120.1 . . ? C38 C37 H37 120.1 . . ? C37 C38 C39 119.8(4) . . ? C37 C38 H38 120.1 . . ? C39 C38 H38 120.1 . . ? C40 C39 C44 120.0(4) . . ? C40 C39 C38 119.3(4) . . ? C44 C39 C38 120.6(4) . . ? C41 C40 C39 120.0(4) . . ? C41 C40 H40 120.0 . . ? C39 C40 H40 120.0 . . ? C40 C41 C42 120.0(4) . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C43 C42 C41 120.0(4) . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C42 C43 C44 120.0(4) . . ? C42 C43 H43 120.0 . . ? C44 C43 H43 120.0 . . ? C43 C44 C39 120.0(4) . . ? C43 C44 C35 121.4(4) . . ? C39 C44 C35 118.5(4) . . ? C2 N1 C6 119.2(3) . . ? C2 N1 Zn3 120.5(3) . . ? C6 N1 Zn3 120.2(2) . . ? O1 N2 O2 130.7(4) . . ? O1 N2 O3 110.3(4) . . ? O2 N2 O3 118.9(4) . . ? C1 N3 C12 110.0(3) . . ? C1 N3 C11 112.6(3) . . ? C12 N3 C11 108.8(3) . . ? C1 N3 Zn3 108.0(2) . . ? C12 N3 Zn3 112.9(2) . . ? C11 N3 Zn3 104.6(2) . . ? C9 N4 C10 110.8(3) . . ? C9 N4 C23 112.6(3) . . ? C10 N4 C23 112.8(3) . . ? C9 N4 Zn3 105.9(2) . . ? C10 N4 Zn3 105.5(2) . . ? C23 N4 Zn3 108.7(2) . . ? C8 N5 C34 111.6(3) . . ? C8 N5 C7 109.6(3) . . ? C34 N5 C7 110.4(3) . . ? C8 N5 Zn3 107.6(2) . . ? C34 N5 Zn3 111.1(2) . . ? C7 N5 Zn3 106.4(2) . . ? N2 O3 Zn3 113.0(3) . . ? N1 Zn3 Cl1 171.90(9) . . ? N1 Zn3 N4 87.69(12) . . ? Cl1 Zn3 N4 100.39(8) . . ? N1 Zn3 N3 77.28(12) . . ? Cl1 Zn3 N3 104.39(8) . . ? N4 Zn3 N3 81.33(10) . . ? N1 Zn3 N5 77.19(11) . . ? Cl1 Zn3 N5 103.64(8) . . ? N4 Zn3 N5 78.48(10) . . ? N3 Zn3 N5 147.88(10) . . ? N1 Zn3 O3 82.04(12) . . ? Cl1 Zn3 O3 90.14(8) . . ? N4 Zn3 O3 157.86(10) . . ? N3 Zn3 O3 115.05(10) . . ? N5 Zn3 O3 80.13(10) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3 C1 C2 N1 23.6(5) . . . . ? N3 C1 C2 C3 -157.6(3) . . . . ? N1 C2 C3 C4 2.1(6) . . . . ? C1 C2 C3 C4 -176.6(4) . . . . ? C2 C3 C4 C5 -4.2(6) . . . . ? C3 C4 C5 C6 6.4(6) . . . . ? C4 C5 C6 N1 -6.4(6) . . . . ? C4 C5 C6 C7 176.5(4) . . . . ? N1 C6 C7 N5 -23.9(5) . . . . ? C5 C6 C7 N5 153.3(3) . . . . ? N5 C8 C9 N4 57.4(4) . . . . ? N4 C10 C11 N3 -59.2(4) . . . . ? N3 C12 C13 C14 78.1(4) . . . . ? N3 C12 C13 C22 -92.5(5) . . . . ? C22 C13 C14 C15 0.0(6) . . . . ? C12 C13 C14 C15 -171.0(3) . . . . ? C13 C14 C15 C16 0.0(6) . . . . ? C14 C15 C16 C17 0.0(6) . . . . ? C15 C16 C17 C22 0.0(6) . . . . ? C15 C16 C17 C18 178.5(4) . . . . ? C16 C17 C18 C19 177.8(4) . . . . ? C22 C17 C18 C19 -3.8(6) . . . . ? C17 C18 C19 C20 1.3(6) . . . . ? C18 C19 C20 C21 0.0(6) . . . . ? C19 C20 C21 C22 1.2(6) . . . . ? C16 C17 C22 C13 0.0(6) . . . . ? C18 C17 C22 C13 -178.5(4) . . . . ? C16 C17 C22 C21 -176.7(4) . . . . ? C18 C17 C22 C21 4.9(6) . . . . ? C14 C13 C22 C17 0.0(6) . . . . ? C12 C13 C22 C17 170.3(3) . . . . ? C14 C13 C22 C21 176.6(4) . . . . ? C12 C13 C22 C21 -13.2(6) . . . . ? C20 C21 C22 C17 -3.6(6) . . . . ? C20 C21 C22 C13 179.8(4) . . . . ? N4 C23 C24 C33 96.7(4) . . . . ? N4 C23 C24 C25 -86.5(4) . . . . ? C33 C24 C25 C26 0.0(6) . . . . ? C23 C24 C25 C26 -176.9(4) . . . . ? C24 C25 C26 C27 0.0(6) . . . . ? C25 C26 C27 C28 0.0(6) . . . . ? C26 C27 C28 C33 0.0(6) . . . . ? C26 C27 C28 C29 178.2(4) . . . . ? C27 C28 C29 C30 -176.9(4) . . . . ? C33 C28 C29 C30 1.3(6) . . . . ? C28 C29 C30 C31 -0.2(6) . . . . ? C29 C30 C31 C32 0.2(6) . . . . ? C30 C31 C32 C33 -1.3(6) . . . . ? C25 C24 C33 C28 0.0(6) . . . . ? C23 C24 C33 C28 176.6(4) . . . . ? C25 C24 C33 C32 -175.7(4) . . . . ? C23 C24 C33 C32 0.9(6) . . . . ? C27 C28 C33 C24 0.0(6) . . . . ? C29 C28 C33 C24 -178.2(4) . . . . ? C27 C28 C33 C32 175.9(4) . . . . ? C29 C28 C33 C32 -2.3(6) . . . . ? C31 C32 C33 C24 178.1(4) . . . . ? C31 C32 C33 C28 2.3(6) . . . . ? N5 C34 C35 C36 -88.0(4) . . . . ? N5 C34 C35 C44 88.5(5) . . . . ? C44 C35 C36 C37 -0.8(6) . . . . ? C34 C35 C36 C37 175.8(3) . . . . ? C35 C36 C37 C38 0.3(6) . . . . ? C36 C37 C38 C39 0.8(6) . . . . ? C37 C38 C39 C40 175.7(4) . . . . ? C37 C38 C39 C44 -1.4(6) . . . . ? C44 C39 C40 C41 0.0(6) . . . . ? C38 C39 C40 C41 -177.2(4) . . . . ? C39 C40 C41 C42 0.0(6) . . . . ? C40 C41 C42 C43 0.0(6) . . . . ? C41 C42 C43 C44 0.0(6) . . . . ? C42 C43 C44 C39 0.0(6) . . . . ? C42 C43 C44 C35 176.0(4) . . . . ? C40 C39 C44 C43 0.0(6) . . . . ? C38 C39 C44 C43 177.1(4) . . . . ? C40 C39 C44 C35 -176.2(4) . . . . ? C38 C39 C44 C35 1.0(6) . . . . ? C36 C35 C44 C43 -176.0(4) . . . . ? C34 C35 C44 C43 7.7(6) . . . . ? C36 C35 C44 C39 0.1(6) . . . . ? C34 C35 C44 C39 -176.2(4) . . . . ? C3 C2 N1 C6 -2.0(6) . . . . ? C1 C2 N1 C6 176.8(3) . . . . ? C3 C2 N1 Zn3 174.4(3) . . . . ? C1 C2 N1 Zn3 -6.9(4) . . . . ? C5 C6 N1 C2 4.2(6) . . . . ? C7 C6 N1 C2 -178.7(3) . . . . ? C5 C6 N1 Zn3 -172.2(3) . . . . ? C7 C6 N1 Zn3 4.9(5) . . . . ? C2 C1 N3 C12 -149.8(3) . . . . ? C2 C1 N3 C11 88.7(4) . . . . ? C2 C1 N3 Zn3 -26.2(4) . . . . ? C13 C12 N3 C1 -69.8(4) . . . . ? C13 C12 N3 C11 53.9(4) . . . . ? C13 C12 N3 Zn3 169.5(2) . . . . ? C10 C11 N3 C1 -77.8(4) . . . . ? C10 C11 N3 C12 160.1(3) . . . . ? C10 C11 N3 Zn3 39.2(3) . . . . ? C8 C9 N4 C10 -161.9(3) . . . . ? C8 C9 N4 C23 70.7(4) . . . . ? C8 C9 N4 Zn3 -48.0(3) . . . . ? C11 C10 N4 C9 157.4(3) . . . . ? C11 C10 N4 C23 -75.3(4) . . . . ? C11 C10 N4 Zn3 43.2(3) . . . . ? C24 C23 N4 C9 58.4(4) . . . . ? C24 C23 N4 C10 -68.0(4) . . . . ? C24 C23 N4 Zn3 175.4(2) . . . . ? C9 C8 N5 C34 -155.3(3) . . . . ? C9 C8 N5 C7 82.0(4) . . . . ? C9 C8 N5 Zn3 -33.2(4) . . . . ? C35 C34 N5 C8 -64.3(4) . . . . ? C35 C34 N5 C7 57.8(4) . . . . ? C35 C34 N5 Zn3 175.6(2) . . . . ? C6 C7 N5 C8 -88.1(4) . . . . ? C6 C7 N5 C34 148.6(3) . . . . ? C6 C7 N5 Zn3 28.0(4) . . . . ? O1 N2 O3 Zn3 12.4(4) . . . . ? O2 N2 O3 Zn3 -164.4(3) . . . . ? C2 N1 Zn3 N4 -88.3(3) . . . . ? C6 N1 Zn3 N4 88.1(3) . . . . ? C2 N1 Zn3 N3 -6.7(3) . . . . ? C6 N1 Zn3 N3 169.7(3) . . . . ? C2 N1 Zn3 N5 -167.0(3) . . . . ? C6 N1 Zn3 N5 9.3(3) . . . . ? C2 N1 Zn3 O3 111.4(3) . . . . ? C6 N1 Zn3 O3 -72.3(3) . . . . ? C9 N4 Zn3 N1 -56.4(2) . . . . ? C10 N4 Zn3 N1 61.2(2) . . . . ? C23 N4 Zn3 N1 -177.6(2) . . . . ? C9 N4 Zn3 Cl1 122.9(2) . . . . ? C10 N4 Zn3 Cl1 -119.5(2) . . . . ? C23 N4 Zn3 Cl1 1.7(2) . . . . ? C9 N4 Zn3 N3 -133.9(2) . . . . ? C10 N4 Zn3 N3 -16.3(2) . . . . ? C23 N4 Zn3 N3 104.9(2) . . . . ? C9 N4 Zn3 N5 21.0(2) . . . . ? C10 N4 Zn3 N5 138.6(2) . . . . ? C23 N4 Zn3 N5 -100.2(2) . . . . ? C9 N4 Zn3 O3 5.7(4) . . . . ? C10 N4 Zn3 O3 123.3(3) . . . . ? C23 N4 Zn3 O3 -115.5(3) . . . . ? C1 N3 Zn3 N1 18.4(2) . . . . ? C12 N3 Zn3 N1 140.2(2) . . . . ? C11 N3 Zn3 N1 -101.7(2) . . . . ? C1 N3 Zn3 Cl1 -153.4(2) . . . . ? C12 N3 Zn3 Cl1 -31.7(2) . . . . ? C11 N3 Zn3 Cl1 86.5(2) . . . . ? C1 N3 Zn3 N4 108.0(2) . . . . ? C12 N3 Zn3 N4 -130.2(2) . . . . ? C11 N3 Zn3 N4 -12.1(2) . . . . ? C1 N3 Zn3 N5 56.5(3) . . . . ? C12 N3 Zn3 N5 178.3(2) . . . . ? C11 N3 Zn3 N5 -63.6(3) . . . . ? C1 N3 Zn3 O3 -56.4(2) . . . . ? C12 N3 Zn3 O3 65.4(2) . . . . ? C11 N3 Zn3 O3 -176.5(2) . . . . ? C8 N5 Zn3 N1 97.1(2) . . . . ? C34 N5 Zn3 N1 -140.5(2) . . . . ? C7 N5 Zn3 N1 -20.3(2) . . . . ? C8 N5 Zn3 Cl1 -91.2(2) . . . . ? C34 N5 Zn3 Cl1 31.2(2) . . . . ? C7 N5 Zn3 Cl1 151.4(2) . . . . ? C8 N5 Zn3 N4 6.8(2) . . . . ? C34 N5 Zn3 N4 129.3(2) . . . . ? C7 N5 Zn3 N4 -110.5(2) . . . . ? C8 N5 Zn3 N3 59.0(3) . . . . ? C34 N5 Zn3 N3 -178.6(2) . . . . ? C7 N5 Zn3 N3 -58.4(3) . . . . ? C8 N5 Zn3 O3 -178.9(2) . . . . ? C34 N5 Zn3 O3 -56.5(2) . . . . ? C7 N5 Zn3 O3 63.7(2) . . . . ? N2 O3 Zn3 N1 -92.0(3) . . . . ? N2 O3 Zn3 Cl1 85.9(3) . . . . ? N2 O3 Zn3 N4 -155.1(3) . . . . ? N2 O3 Zn3 N3 -20.1(3) . . . . ? N2 O3 Zn3 N5 -170.3(3) . . . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 0.543 _refine_diff_density_min -0.595 _refine_diff_density_rms 0.066