# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name S.Blechert _publ_contact_author_address ; Organic Chemistry Dept. C3 TU Berlin - Berlin University of Technology Str.d 17 Juni 135 Berlin D-10623 ; _publ_contact_author_email BLECHERT@CHEM.TU-BERLIN.DE _publ_section_title ; A New Homogeneous Zinc Complex with Increased Reactivity for the Intramolecular Hydroamination of Alkenes ; loop_ _publ_author_name S.Blechert 'Maximillian Dochnahl' 'Karolin Lohnwitz' 'Jens-Wolfgang Pissarek' 'Peter Roesky' data_1 _database_code_depnum_ccdc_archive 'CCDC 609557' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H30 N2 Zn' _chemical_formula_weight 363.83 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7358(7) _cell_length_b 11.0097(8) _cell_length_c 20.0760(13) _cell_angle_alpha 76.685(5) _cell_angle_beta 86.477(6) _cell_angle_gamma 64.209(5) _cell_volume 1883.6(2) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.680 _exptl_crystal_size_mid 0.278 _exptl_crystal_size_min 0.068 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.283 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 776 _exptl_absorpt_coefficient_mu 1.306 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.6967 _exptl_absorpt_correction_T_max 0.9965 _exptl_absorpt_process_details 'STOE X-RED & X-SHAPE' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(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 'STOE IPDS 2T' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14223 _diffrn_reflns_av_R_equivalents 0.0553 _diffrn_reflns_av_sigmaI/netI 0.0461 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.90 _diffrn_reflns_theta_max 25.02 _reflns_number_total 6621 _reflns_number_gt 5389 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 2.1e' _computing_publication_material 'X-STEP32, Microsoft Word' _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^)+(0.0446P)^2^+0.3212P] 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 6621 _refine_ls_number_parameters 417 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0461 _refine_ls_R_factor_gt 0.0341 _refine_ls_wR_factor_ref 0.0874 _refine_ls_wR_factor_gt 0.0830 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _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 C1 C 0.0212(3) 0.7859(3) 0.22450(12) 0.0338(5) Uani 1 1 d . . . C2 C 0.0085(4) 0.9220(3) 0.20366(14) 0.0490(7) Uani 1 1 d . . . H2 H -0.0009 0.9552 0.1553 0.059 Uiso 1 1 calc R . . C3 C 0.0068(4) 1.0175(3) 0.23836(16) 0.0531(7) Uani 1 1 d . . . H3 H -0.0006 1.1022 0.2099 0.064 Uiso 1 1 calc R . . C4 C 0.0142(3) 1.0096(3) 0.30733(16) 0.0475(7) Uani 1 1 d . . . H4 H 0.0086 1.0885 0.3211 0.057 Uiso 1 1 calc R . . C5 C 0.0289(3) 0.8964(3) 0.35811(14) 0.0441(6) Uani 1 1 d . . . H5 H 0.0289 0.9086 0.4034 0.053 Uiso 1 1 calc R . . C6 C 0.0436(3) 0.7677(3) 0.35386(13) 0.0379(6) Uani 1 1 d . . . H6 H 0.0558 0.7065 0.3973 0.046 Uiso 1 1 calc R . . C7 C 0.0444(3) 0.7079(2) 0.29832(12) 0.0314(5) Uani 1 1 d . . . C8 C -0.0227(3) 0.7798(3) 0.10720(12) 0.0399(6) Uani 1 1 d . . . H8 H 0.0244 0.8460 0.0935 0.048 Uiso 1 1 calc R . . C9 C 0.0425(4) 0.6727(4) 0.06482(14) 0.0650(10) Uani 1 1 d . . . H9A H 0.0014 0.6032 0.0794 0.078 Uiso 1 1 calc R . . H9B H 0.1549 0.6242 0.0725 0.078 Uiso 1 1 calc R . . C10 C 0.0024(4) 0.7398(4) -0.01163(15) 0.0739(11) Uani 1 1 d . . . H10A H 0.0510 0.8034 -0.0271 0.089 Uiso 1 1 calc R . . H10B H 0.0433 0.6670 -0.0383 0.089 Uiso 1 1 calc R . . C11 C -0.1670(4) 0.8187(4) -0.02493(15) 0.0668(9) Uani 1 1 d . . . H11A H -0.2146 0.7536 -0.0138 0.080 Uiso 1 1 calc R . . H11B H -0.1896 0.8650 -0.0741 0.080 Uiso 1 1 calc R . . C12 C -0.2340(4) 0.9258(4) 0.01785(15) 0.0774(12) Uani 1 1 d . . . H12A H -0.3465 0.9722 0.0107 0.093 Uiso 1 1 calc R . . H12B H -0.1953 0.9970 0.0028 0.093 Uiso 1 1 calc R . . C13 C -0.1921(3) 0.8597(3) 0.09418(14) 0.0562(8) Uani 1 1 d . . . H13A H -0.2315 0.9331 0.1204 0.067 Uiso 1 1 calc R . . H13B H -0.2413 0.7969 0.1105 0.067 Uiso 1 1 calc R . . C14 C 0.0882(3) 0.4876(3) 0.37617(11) 0.0315(5) Uani 1 1 d . . . H14 H 0.0177 0.5416 0.4080 0.038 Uiso 1 1 calc R . . C15 C 0.2512(3) 0.4350(3) 0.40299(12) 0.0343(5) Uani 1 1 d . . . H15A H 0.2729 0.5147 0.4035 0.041 Uiso 1 1 calc R . . H15B H 0.3228 0.3810 0.3721 0.041 Uiso 1 1 calc R . . C16 C 0.2760(3) 0.3438(3) 0.47535(12) 0.0389(6) Uani 1 1 d . . . H16A H 0.3838 0.3081 0.4911 0.047 Uiso 1 1 calc R . . H16B H 0.2106 0.4001 0.5070 0.047 Uiso 1 1 calc R . . C17 C 0.2383(3) 0.2231(3) 0.47742(14) 0.0451(6) Uani 1 1 d . . . H17A H 0.3136 0.1595 0.4512 0.054 Uiso 1 1 calc R . . H17B H 0.2463 0.1712 0.5255 0.054 Uiso 1 1 calc R . . C18 C 0.0790(3) 0.2712(3) 0.44760(14) 0.0477(7) Uani 1 1 d . . . H18A H 0.0029 0.3222 0.4781 0.057 Uiso 1 1 calc R . . H18B H 0.0627 0.1895 0.4452 0.057 Uiso 1 1 calc R . . C19 C 0.0548(3) 0.3653(3) 0.37573(13) 0.0402(6) Uani 1 1 d . . . H19A H 0.1228 0.3112 0.3439 0.048 Uiso 1 1 calc R . . H19B H -0.0520 0.3995 0.3590 0.048 Uiso 1 1 calc R . . C20 C 0.0035(4) 0.3784(3) 0.19952(16) 0.0549(8) Uani 1 1 d . . . H20A H 0.0914 0.2907 0.2185 0.082 Uiso 1 1 calc R . . H20B H -0.0027 0.3929 0.1496 0.082 Uiso 1 1 calc R . . H20C H -0.0903 0.3752 0.2186 0.082 Uiso 1 1 calc R . . C21 C 0.6127(2) 0.4902(2) 0.33751(11) 0.0260(5) Uani 1 1 d . . . C22 C 0.6350(3) 0.4639(2) 0.40959(11) 0.0322(5) Uani 1 1 d . . . H22 H 0.6179 0.5440 0.4254 0.039 Uiso 1 1 calc R . . C23 C 0.6764(3) 0.3463(3) 0.46115(12) 0.0382(6) Uani 1 1 d . . . H23 H 0.6862 0.3590 0.5055 0.046 Uiso 1 1 calc R . . C24 C 0.7060(3) 0.2129(3) 0.45892(12) 0.0391(6) Uani 1 1 d . . . H24 H 0.7370 0.1445 0.5007 0.047 Uiso 1 1 calc R . . C25 C 0.6941(3) 0.1714(2) 0.40071(13) 0.0387(6) Uani 1 1 d . . . H25 H 0.7172 0.0760 0.4078 0.046 Uiso 1 1 calc R . . C26 C 0.6541(3) 0.2453(2) 0.33357(12) 0.0347(5) Uani 1 1 d . . . H26 H 0.6519 0.1912 0.3034 0.042 Uiso 1 1 calc R . . C27 C 0.6161(2) 0.3841(2) 0.30086(11) 0.0261(4) Uani 1 1 d . . . C28 C 0.5774(3) 0.7285(2) 0.32306(11) 0.0279(5) Uani 1 1 d . . . H28 H 0.6507 0.6908 0.3635 0.034 Uiso 1 1 calc R . . C29 C 0.4173(3) 0.8091(2) 0.34566(12) 0.0326(5) Uani 1 1 d . . . H29A H 0.3918 0.7475 0.3833 0.039 Uiso 1 1 calc R . . H29B H 0.3429 0.8396 0.3069 0.039 Uiso 1 1 calc R . . C30 C 0.4035(3) 0.9358(2) 0.36998(13) 0.0356(5) Uani 1 1 d . . . H30A H 0.2962 0.9896 0.3807 0.043 Uiso 1 1 calc R . . H30B H 0.4678 0.9049 0.4124 0.043 Uiso 1 1 calc R . . C31 C 0.4536(3) 1.0280(2) 0.31539(13) 0.0378(6) Uani 1 1 d . . . H31A H 0.3818 1.0679 0.2749 0.045 Uiso 1 1 calc R . . H31B H 0.4507 1.1053 0.3336 0.045 Uiso 1 1 calc R . . C32 C 0.6134(3) 0.9467(3) 0.29400(14) 0.0389(6) Uani 1 1 d . . . H32A H 0.6866 0.9137 0.3335 0.047 Uiso 1 1 calc R . . H32B H 0.6416 1.0078 0.2572 0.047 Uiso 1 1 calc R . . C33 C 0.6234(3) 0.8226(2) 0.26828(12) 0.0332(5) Uani 1 1 d . . . H33A H 0.5554 0.8560 0.2269 0.040 Uiso 1 1 calc R . . H33B H 0.7293 0.7698 0.2555 0.040 Uiso 1 1 calc R . . C34 C 0.5789(3) 0.3458(2) 0.18883(11) 0.0322(5) Uani 1 1 d . . . H34 H 0.6563 0.2485 0.2072 0.039 Uiso 1 1 calc R . . C35 C 0.4236(3) 0.3466(3) 0.18680(13) 0.0397(6) Uani 1 1 d . . . H35A H 0.3452 0.4433 0.1718 0.048 Uiso 1 1 calc R . . H35B H 0.4004 0.3087 0.2335 0.048 Uiso 1 1 calc R . . C36 C 0.4153(4) 0.2612(4) 0.13814(14) 0.0524(7) Uani 1 1 d . . . H36A H 0.4839 0.1622 0.1564 0.063 Uiso 1 1 calc R . . H36B H 0.3099 0.2704 0.1356 0.063 Uiso 1 1 calc R . . C37 C 0.4615(3) 0.3086(3) 0.06669(13) 0.0485(7) Uani 1 1 d . . . H37A H 0.4644 0.2460 0.0377 0.058 Uiso 1 1 calc R . . H37B H 0.3843 0.4030 0.0458 0.058 Uiso 1 1 calc R . . C38 C 0.6159(3) 0.3089(3) 0.06873(14) 0.0469(7) Uani 1 1 d . . . H38A H 0.6397 0.3459 0.0220 0.056 Uiso 1 1 calc R . . H38B H 0.6949 0.2127 0.0845 0.056 Uiso 1 1 calc R . . C39 C 0.6207(3) 0.3972(3) 0.11673(13) 0.0446(6) Uani 1 1 d . . . H39A H 0.7244 0.3923 0.1184 0.054 Uiso 1 1 calc R . . H39B H 0.5480 0.4950 0.0989 0.054 Uiso 1 1 calc R . . C40 C 0.4189(4) 0.7805(3) 0.12261(15) 0.0607(9) Uani 1 1 d . . . H40A H 0.3509 0.7579 0.0991 0.073 Uiso 1 1 calc R . . H40B H 0.4968 0.7904 0.0915 0.073 Uiso 1 1 calc R . . H40C H 0.3594 0.8676 0.1369 0.073 Uiso 1 1 calc R . . N1 N 0.0139(2) 0.7151(2) 0.18061(10) 0.0357(5) Uani 1 1 d . . . N2 N 0.0597(2) 0.5792(2) 0.30707(9) 0.0313(4) Uani 1 1 d . . . N3 N 0.5838(2) 0.61260(19) 0.29659(9) 0.0282(4) Uani 1 1 d . . . N4 N 0.5819(2) 0.43304(19) 0.23385(9) 0.0296(4) Uani 1 1 d . . . Zn1 Zn 0.02761(3) 0.52987(3) 0.223156(13) 0.03549(9) Uani 1 1 d . . . Zn2 Zn 0.51691(3) 0.63353(3) 0.202365(13) 0.03462(9) 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 0.0307(12) 0.0410(13) 0.0287(12) -0.0070(10) -0.0005(10) -0.0149(11) C2 0.0646(19) 0.0500(16) 0.0368(14) -0.0027(12) -0.0065(13) -0.0313(15) C3 0.0598(19) 0.0429(15) 0.0585(18) -0.0070(13) -0.0092(15) -0.0247(14) C4 0.0410(15) 0.0398(14) 0.0641(18) -0.0226(14) -0.0053(13) -0.0136(12) C5 0.0377(15) 0.0457(15) 0.0454(15) -0.0225(12) -0.0042(12) -0.0081(12) C6 0.0358(14) 0.0414(14) 0.0320(12) -0.0126(11) -0.0028(10) -0.0098(11) C7 0.0259(12) 0.0392(13) 0.0265(11) -0.0085(10) -0.0016(9) -0.0107(10) C8 0.0482(16) 0.0504(15) 0.0226(11) -0.0037(11) -0.0015(11) -0.0246(13) C9 0.062(2) 0.076(2) 0.0299(14) -0.0167(14) -0.0033(14) -0.0019(17) C10 0.076(2) 0.100(3) 0.0284(15) -0.0186(16) -0.0022(15) -0.019(2) C11 0.073(2) 0.099(3) 0.0302(14) -0.0011(16) -0.0145(15) -0.043(2) C12 0.062(2) 0.092(3) 0.0358(16) 0.0035(17) -0.0148(15) -0.002(2) C13 0.0467(17) 0.0646(19) 0.0317(14) -0.0006(13) -0.0043(12) -0.0051(14) C14 0.0298(12) 0.0409(13) 0.0226(11) -0.0095(10) 0.0006(9) -0.0131(10) C15 0.0323(13) 0.0387(13) 0.0313(12) -0.0108(10) -0.0017(10) -0.0129(11) C16 0.0365(14) 0.0398(14) 0.0329(13) -0.0072(11) -0.0081(11) -0.0090(11) C17 0.0535(17) 0.0407(14) 0.0351(13) -0.0051(11) -0.0039(12) -0.0159(13) C18 0.0602(18) 0.0544(16) 0.0348(14) -0.0027(12) -0.0022(13) -0.0336(15) C19 0.0445(15) 0.0516(15) 0.0302(12) -0.0060(11) -0.0020(11) -0.0272(13) C20 0.065(2) 0.069(2) 0.0494(16) -0.0291(15) 0.0070(15) -0.0381(17) C21 0.0255(11) 0.0280(11) 0.0255(11) -0.0076(9) 0.0013(9) -0.0119(9) C22 0.0428(14) 0.0332(12) 0.0255(11) -0.0085(9) 0.0011(10) -0.0200(11) C23 0.0500(16) 0.0448(14) 0.0229(11) -0.0061(10) 0.0001(11) -0.0240(12) C24 0.0458(15) 0.0361(13) 0.0285(12) 0.0020(10) -0.0027(11) -0.0153(12) C25 0.0456(15) 0.0251(11) 0.0396(13) -0.0036(10) 0.0031(11) -0.0120(11) C26 0.0436(14) 0.0266(11) 0.0333(12) -0.0101(10) 0.0000(11) -0.0127(10) C27 0.0259(11) 0.0285(11) 0.0273(11) -0.0086(9) 0.0019(9) -0.0139(9) C28 0.0358(13) 0.0247(11) 0.0255(11) -0.0071(9) -0.0012(9) -0.0141(10) C29 0.0399(13) 0.0311(12) 0.0316(12) -0.0084(10) 0.0061(10) -0.0196(11) C30 0.0393(14) 0.0332(12) 0.0355(13) -0.0138(10) 0.0057(11) -0.0143(11) C31 0.0457(15) 0.0256(11) 0.0430(14) -0.0096(10) 0.0032(11) -0.0155(11) C32 0.0463(15) 0.0330(13) 0.0458(14) -0.0114(11) 0.0084(12) -0.0244(12) C33 0.0377(13) 0.0306(12) 0.0352(12) -0.0119(10) 0.0069(10) -0.0166(11) C34 0.0404(14) 0.0303(11) 0.0275(11) -0.0109(9) -0.0032(10) -0.0140(10) C35 0.0455(15) 0.0510(15) 0.0321(12) -0.0155(11) 0.0040(11) -0.0270(13) C36 0.0644(19) 0.077(2) 0.0440(15) -0.0292(15) 0.0097(14) -0.0493(17) C37 0.0594(18) 0.0650(18) 0.0345(13) -0.0233(13) 0.0003(13) -0.0329(15) C38 0.0573(18) 0.0618(17) 0.0349(13) -0.0254(13) 0.0096(12) -0.0316(15) C39 0.0581(17) 0.0597(17) 0.0344(13) -0.0235(13) 0.0116(12) -0.0372(15) C40 0.090(3) 0.0482(17) 0.0356(15) 0.0032(13) -0.0203(15) -0.0257(17) N1 0.0398(12) 0.0426(11) 0.0244(10) -0.0062(9) -0.0015(9) -0.0180(10) N2 0.0315(11) 0.0358(11) 0.0248(9) -0.0083(8) -0.0022(8) -0.0119(9) N3 0.0374(11) 0.0260(9) 0.0237(9) -0.0063(8) -0.0023(8) -0.0151(8) N4 0.0367(11) 0.0292(10) 0.0249(9) -0.0080(8) -0.0015(8) -0.0148(9) Zn1 0.04149(18) 0.04175(17) 0.02642(15) -0.01149(12) -0.00117(12) -0.01874(14) Zn2 0.04931(19) 0.02917(15) 0.02378(14) -0.00325(11) -0.00645(12) -0.01588(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.327(3) . ? C1 C2 1.412(4) . ? C1 C7 1.507(3) . ? C2 C3 1.383(4) . ? C3 C4 1.371(4) . ? C4 C5 1.375(4) . ? C5 C6 1.383(4) . ? C6 C7 1.418(3) . ? C7 N2 1.328(3) . ? C8 N1 1.472(3) . ? C8 C13 1.499(4) . ? C8 C9 1.504(4) . ? C9 C10 1.534(4) . ? C10 C11 1.499(5) . ? C11 C12 1.511(5) . ? C12 C13 1.533(4) . ? C14 N2 1.476(3) . ? C14 C19 1.518(3) . ? C14 C15 1.519(3) . ? C15 C16 1.529(3) . ? C16 C17 1.517(4) . ? C17 C18 1.516(4) . ? C18 C19 1.533(4) . ? C20 Zn1 1.944(3) . ? C21 N3 1.326(3) . ? C21 C22 1.420(3) . ? C21 C27 1.505(3) . ? C22 C23 1.375(3) . ? C23 C24 1.379(4) . ? C24 C25 1.377(4) . ? C25 C26 1.384(3) . ? C26 C27 1.406(3) . ? C27 N4 1.333(3) . ? C28 N3 1.468(3) . ? C28 C33 1.517(3) . ? C28 C29 1.522(3) . ? C29 C30 1.532(3) . ? C30 C31 1.524(3) . ? C31 C32 1.513(4) . ? C32 C33 1.532(3) . ? C34 N4 1.473(3) . ? C34 C35 1.511(3) . ? C34 C39 1.527(3) . ? C35 C36 1.531(3) . ? C36 C37 1.520(4) . ? C37 C38 1.509(4) . ? C38 C39 1.533(3) . ? C40 Zn2 1.934(3) . ? N1 Zn1 1.970(2) . ? N2 Zn1 1.9659(18) . ? N3 Zn2 1.9686(18) . ? N4 Zn2 1.9656(19) . ? 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 N1 C1 C2 122.8(2) . . ? N1 C1 C7 114.0(2) . . ? C2 C1 C7 123.2(2) . . ? C3 C2 C1 133.9(3) . . ? C4 C3 C2 130.4(3) . . ? C3 C4 C5 125.1(3) . . ? C4 C5 C6 130.4(3) . . ? C5 C6 C7 133.5(3) . . ? N2 C7 C6 122.7(2) . . ? N2 C7 C1 114.0(2) . . ? C6 C7 C1 123.3(2) . . ? N1 C8 C13 110.3(2) . . ? N1 C8 C9 110.9(2) . . ? C13 C8 C9 110.7(2) . . ? C8 C9 C10 110.9(3) . . ? C11 C10 C9 111.1(3) . . ? C10 C11 C12 110.7(3) . . ? C11 C12 C13 111.3(3) . . ? C8 C13 C12 111.5(2) . . ? N2 C14 C19 110.38(18) . . ? N2 C14 C15 111.96(19) . . ? C19 C14 C15 109.4(2) . . ? C14 C15 C16 110.8(2) . . ? C17 C16 C15 111.3(2) . . ? C18 C17 C16 111.7(2) . . ? C17 C18 C19 111.5(2) . . ? C14 C19 C18 111.1(2) . . ? N3 C21 C22 122.41(19) . . ? N3 C21 C27 114.04(18) . . ? C22 C21 C27 123.5(2) . . ? C23 C22 C21 133.2(2) . . ? C22 C23 C24 130.5(2) . . ? C25 C24 C23 124.9(2) . . ? C24 C25 C26 130.8(2) . . ? C25 C26 C27 133.2(2) . . ? N4 C27 C26 122.6(2) . . ? N4 C27 C21 113.79(19) . . ? C26 C27 C21 123.6(2) . . ? N3 C28 C33 109.76(17) . . ? N3 C28 C29 110.14(19) . . ? C33 C28 C29 110.46(18) . . ? C28 C29 C30 111.8(2) . . ? C31 C30 C29 111.04(19) . . ? C32 C31 C30 111.0(2) . . ? C31 C32 C33 110.8(2) . . ? C28 C33 C32 110.77(19) . . ? N4 C34 C35 110.93(19) . . ? N4 C34 C39 109.69(19) . . ? C35 C34 C39 110.2(2) . . ? C34 C35 C36 112.0(2) . . ? C37 C36 C35 111.3(2) . . ? C38 C37 C36 111.3(2) . . ? C37 C38 C39 111.5(2) . . ? C34 C39 C38 110.5(2) . . ? C1 N1 C8 121.3(2) . . ? C1 N1 Zn1 114.75(16) . . ? C8 N1 Zn1 123.48(16) . . ? C7 N2 C14 120.67(18) . . ? C7 N2 Zn1 114.76(15) . . ? C14 N2 Zn1 124.44(15) . . ? C21 N3 C28 121.81(18) . . ? C21 N3 Zn2 114.25(14) . . ? C28 N3 Zn2 123.15(14) . . ? C27 N4 C34 122.23(19) . . ? C27 N4 Zn2 114.47(14) . . ? C34 N4 Zn2 123.04(14) . . ? C20 Zn1 N2 137.12(11) . . ? C20 Zn1 N1 140.47(11) . . ? N2 Zn1 N1 82.17(8) . . ? C40 Zn2 N4 139.11(11) . . ? C40 Zn2 N3 138.54(11) . . ? N4 Zn2 N3 82.11(7) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.370 _refine_diff_density_min -0.359 _refine_diff_density_rms 0.049 #============================================================================== #END=======================================================================