# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name _publ_author_address N.Stock ;Institut f\"ur Anorganische Chemie Christian-Albrechts-Universit\"at Max-Eyth-Str. 2 24118 Kiel Germany ; A.Modrow ;Institut f\"ur Anorganische Chemie Christian-Albrechts-Universit\"at Max-Eyth-Str. 2 24118 Kiel Germany ; D.Zargarani ;Otto Diels-Institut f\"ur Organische Chemie Christian-Albrechts-Universit\"at Otto-Hahn-Platz 4 24098 Kiel Germany ; R.Herges ;Otto Diels-Institut f\"ur Organische Chemie Christian-Albrechts-Universit\"at Otto-Hahn-Platz 4 24098 Kiel Germany ; _publ_contact_author_address ;Institut f\"ur Anorganische Chemie Christian-Albrechts-Universit\"at Max-Eyth-Str. 2 24118 Kiel Germany ; _publ_contact_author_email stock@ac.uni-kiel.de _publ_contact_author_fax +49-880-1775 _publ_contact_author_phone +49-880-1675 _publ_contact_author_name 'Prof. Dr. Norbert Stock' data_ar246out _database_code_depnum_ccdc_archive 'CCDC 801833' _audit_creation_method SHELXL-97 _chemical_formula_sum 'C20 H12 N2 O4 Zn' _chemical_formula_weight 409.73 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' 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 'C 1 2/c 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.060(4) _cell_length_b 17.898(4) _cell_length_c 13.932(3) _cell_angle_alpha 90.00 _cell_angle_beta 111.66(3) _cell_angle_gamma 90.00 _cell_volume 4417.1(15) _cell_formula_units_Z 8 _cell_measurement_temperature 170 _cell_measurement_reflns_used ? _cell_measurement_theta_min 3.9 _cell_measurement_theta_max 52.0 _exptl_crystal_description rods _exptl_crystal_colour orange _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.223 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1640 _exptl_absorpt_coefficient_mu 1.135 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.7607 _exptl_absorpt_correction_T_max 0.8985 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 170 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15528 _diffrn_reflns_av_R_equivalents 0.0421 _diffrn_reflns_av_sigmaI/netI 0.0338 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4258 _reflns_number_gt 3350 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4258 _refine_ls_number_parameters 244 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0545 _refine_ls_R_factor_gt 0.0418 _refine_ls_wR_factor_ref 0.1288 _refine_ls_wR_factor_gt 0.1202 _refine_ls_goodness_of_fit_ref 0.967 _refine_ls_restrained_S_all 0.967 _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 Zn1 Zn 0.478174(16) 0.158706(16) 0.13754(2) 0.00751(14) Uani 1 1 d . . . O4 O 0.06013(13) -0.26177(13) 0.19567(18) 0.0255(5) Uani 1 1 d . . . O2 O 0.43780(13) 0.07909(13) 0.30881(18) 0.0235(5) Uani 1 1 d . . . O3 O 0.10100(13) -0.26521(13) 0.36766(18) 0.0255(5) Uani 1 1 d . . . O1 O 0.40379(13) 0.07584(13) 0.13725(18) 0.0238(5) Uani 1 1 d . . . N1 N 0.48038(14) 0.16340(13) -0.0078(2) 0.0131(5) Uani 1 1 d . . . C1 C 0.39722(16) 0.05653(16) 0.2205(2) 0.0154(6) Uani 1 1 d . . . C2 C 0.33728(17) 0.00020(18) 0.2139(2) 0.0194(7) Uani 1 1 d . . . C3 C 0.2833(2) -0.0221(2) 0.1174(3) 0.0326(9) Uani 1 1 d . . . H3 H 0.2858 -0.0024 0.0570 0.039 Uiso 1 1 calc R . . C4 C 0.2276(2) -0.0722(2) 0.1119(3) 0.0371(10) Uani 1 1 d . . . H4 H 0.1922 -0.0855 0.0477 0.045 Uiso 1 1 calc R . . C5 C 0.22323(19) -0.10422(19) 0.2032(3) 0.0230(7) Uani 1 1 d . . . C6 C 0.16642(19) -0.15597(19) 0.1998(3) 0.0235(7) Uani 1 1 d . . . H6 H 0.1306 -0.1701 0.1364 0.028 Uiso 1 1 calc R . . C7 C 0.16360(17) -0.18575(16) 0.2895(2) 0.0160(6) Uani 1 1 d . . . C8 C 0.21826(18) -0.16492(16) 0.3865(2) 0.0176(6) Uani 1 1 d . . . H8 H 0.2161 -0.1852 0.4468 0.021 Uiso 1 1 calc R . . C9 C 0.27411(17) -0.11531(17) 0.3920(2) 0.0182(6) Uani 1 1 d . . . H9 H 0.3100 -0.1025 0.4560 0.022 Uiso 1 1 calc R . . C10 C 0.27778(17) -0.08316(16) 0.3007(2) 0.0155(6) Uani 1 1 d . . . C11 C 0.33378(16) -0.03021(17) 0.3034(2) 0.0167(6) Uani 1 1 d . . . H11 H 0.3691 -0.0155 0.3669 0.020 Uiso 1 1 calc R . . C12 C 0.10361(17) -0.24205(16) 0.2838(2) 0.0163(6) Uani 1 1 d . . . N2 N 0.4789(3) 0.3055(3) -0.2035(4) 0.0205(11) Uani 0.50 1 d P . . N3 N 0.4952(4) 0.3615(3) -0.1454(4) 0.0263(13) Uani 0.50 1 d P . . C1C C 0.4876(4) 0.4307(4) -0.1992(6) 0.0297(16) Uiso 0.50 1 d P . 1 C2C C 0.5439(5) 0.4373(5) -0.1940(7) 0.0395(19) Uiso 0.50 1 d P . 1 C3C C 0.5477(6) 0.5073(5) -0.1468(8) 0.047(2) Uiso 0.50 1 d P B 1 C3CA C 0.5141(5) 0.4938(5) -0.1349(7) 0.0398(19) Uiso 0.50 1 d P B 2 C4C C 0.5149(4) 0.5666(4) -0.1979(5) 0.0720(16) Uiso 1 1 d . . . H4C H 0.5118 0.6095 -0.1621 0.086 Uiso 1 1 calc R A 1 C1B C 0.5098(2) 0.1077(2) -0.0429(3) 0.0314(9) Uani 1 1 d . C . H1B H 0.5262 0.0655 -0.0016 0.038 Uiso 1 1 calc R . . C2B C 0.5172(2) 0.1090(2) -0.1369(3) 0.0320(9) Uani 1 1 d . C . H2B H 0.5368 0.0676 -0.1589 0.038 Uiso 1 1 calc R . . C3B C 0.4961(2) 0.17092(17) -0.1991(2) 0.0195(7) Uani 1 1 d . . . C4B C 0.4863(4) 0.2364(3) -0.1492(5) 0.0155(12) Uiso 0.50 1 d P C 1 C4B2 C 0.4469(4) 0.2214(4) -0.1746(5) 0.0221(14) Uiso 0.50 1 d P C 2 C5B C 0.4419(4) 0.2152(3) -0.0768(5) 0.0162(12) Uiso 0.50 1 d P C 1 H5B H 0.3959 0.2356 -0.0815 0.019 Uiso 1 1 calc R C 1 C5B2 C 0.4769(4) 0.2302(3) -0.0557(5) 0.0119(11) Uiso 0.50 1 d P C 2 H5B2 H 0.4908 0.2755 -0.0213 0.014 Uiso 1 1 calc R C 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.00935(19) 0.00868(19) 0.00654(19) 0.00008(11) 0.00533(13) -0.00010(12) O4 0.0278(13) 0.0318(13) 0.0219(13) -0.0094(10) 0.0151(10) -0.0221(10) O2 0.0264(12) 0.0281(12) 0.0172(12) -0.0070(9) 0.0095(10) -0.0197(10) O3 0.0241(12) 0.0282(13) 0.0217(13) 0.0063(10) 0.0054(10) -0.0145(10) O1 0.0226(12) 0.0288(12) 0.0182(12) 0.0051(9) 0.0054(10) -0.0130(10) N1 0.0175(12) 0.0153(12) 0.0102(12) 0.0009(9) 0.0094(10) 0.0015(10) C1 0.0130(13) 0.0148(14) 0.0195(16) 0.0012(12) 0.0074(12) -0.0024(11) C12 0.0183(14) 0.0122(14) 0.0215(16) -0.0017(12) 0.0109(13) -0.0047(11) C10 0.0150(14) 0.0143(14) 0.0155(15) 0.0008(11) 0.0037(12) -0.0049(11) C6 0.0237(16) 0.0305(18) 0.0146(16) -0.0014(13) 0.0050(13) -0.0146(14) C5 0.0249(16) 0.0297(17) 0.0130(16) -0.0018(13) 0.0052(13) -0.0148(14) C8 0.0202(15) 0.0162(15) 0.0169(16) 0.0006(12) 0.0074(13) -0.0064(12) C11 0.0140(13) 0.0193(15) 0.0149(15) -0.0015(12) 0.0031(11) -0.0073(12) C7 0.0159(14) 0.0138(14) 0.0198(16) -0.0020(12) 0.0085(12) -0.0046(11) C3B 0.0361(19) 0.0141(15) 0.0143(16) 0.0002(11) 0.0164(14) -0.0015(12) C9 0.0169(15) 0.0215(16) 0.0145(16) -0.0004(12) 0.0039(12) -0.0067(12) C1B 0.060(3) 0.0234(18) 0.0189(19) 0.0049(14) 0.0238(18) 0.0188(17) N2 0.034(3) 0.017(3) 0.016(3) 0.005(2) 0.015(2) 0.003(2) N3 0.045(4) 0.016(3) 0.021(3) -0.004(2) 0.017(3) -0.004(2) C2 0.0177(15) 0.0228(16) 0.0162(16) 0.0010(12) 0.0044(12) -0.0111(12) C3 0.0342(19) 0.046(2) 0.0146(16) 0.0027(16) 0.0050(14) -0.0264(18) C4 0.044(2) 0.049(2) 0.0110(17) -0.0012(15) 0.0016(15) -0.0337(19) C2B 0.058(3) 0.0266(19) 0.0171(18) 0.0035(14) 0.0210(18) 0.0197(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 Zn1 O3 2.014(2) 4 ? Zn1 N1 2.043(3) . ? Zn1 O4 2.046(2) 3 ? Zn1 O1 2.051(2) . ? Zn1 O2 2.066(2) 2_655 ? Zn1 Zn1 2.9301(9) 2_655 ? O4 C12 1.252(4) . ? O4 Zn1 2.046(2) 3_445 ? O2 C1 1.254(4) . ? O2 Zn1 2.066(2) 2_655 ? O3 C12 1.257(4) . ? O3 Zn1 2.014(2) 4_545 ? O1 C1 1.260(4) . ? N1 C1B 1.323(4) . ? N1 C5B 1.342(7) . ? N1 C5B2 1.358(6) . ? C1 C2 1.501(4) . ? C12 C7 1.504(4) . ? C10 C11 1.418(4) . ? C10 C9 1.421(4) . ? C10 C5 1.424(4) . ? C6 C7 1.378(4) . ? C6 C5 1.412(4) . ? C5 C4 1.425(5) . ? C8 C9 1.366(4) . ? C8 C7 1.418(4) . ? C11 C2 1.383(4) . ? C3B C2B 1.372(5) . ? C3B C4B 1.410(7) . ? C3B C4B2 1.431(7) . ? C3B C3B 1.481(6) 2_654 ? C1B C2B 1.370(5) . ? N2 N3 1.253(8) . ? N2 C4B 1.430(8) . ? N2 C4B2 1.727(8) . ? N2 N2 1.758(10) 2_654 ? N3 C1C 1.428(9) . ? N3 C2C 1.903(10) . ? C4C C3C 1.302(11) . ? C4C C4C 1.349(13) 2_654 ? C4C C3CA 1.573(11) . ? C1C C2C 1.055(10) . ? C1C C2C 1.389(12) 2_654 ? C1C C1C 1.649(15) 2_654 ? C1C C3C 1.762(12) . ? C2C C1C 1.389(12) 2_654 ? C2C C3C 1.404(13) . ? C2C C2C 1.818(17) 2_654 ? C2 C3 1.415(4) . ? C3 C4 1.371(5) . ? C4B C5B 1.582(9) . ? C4B2 C5B2 1.548(9) . ? 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 Zn1 N1 103.06(10) 4 . ? O3 Zn1 O4 89.79(10) 4 3 ? N1 Zn1 O4 94.11(10) . 3 ? O3 Zn1 O1 88.89(11) 4 . ? N1 Zn1 O1 107.16(10) . . ? O4 Zn1 O1 158.43(10) 3 . ? O3 Zn1 O2 161.74(10) 4 2_655 ? N1 Zn1 O2 95.17(10) . 2_655 ? O4 Zn1 O2 87.71(11) 3 2_655 ? O1 Zn1 O2 86.84(10) . 2_655 ? O3 Zn1 Zn1 87.23(7) 4 2_655 ? N1 Zn1 Zn1 163.44(7) . 2_655 ? O4 Zn1 Zn1 72.72(7) 3 2_655 ? O1 Zn1 Zn1 85.72(7) . 2_655 ? O2 Zn1 Zn1 74.75(7) 2_655 2_655 ? C12 O4 Zn1 135.7(2) . 3_445 ? C1 O2 Zn1 133.8(2) . 2_655 ? C12 O3 Zn1 118.4(2) . 4_545 ? C1 O1 Zn1 120.0(2) . . ? C1B N1 C5B 116.8(4) . . ? C1B N1 C5B2 115.7(3) . . ? C5B N1 C5B2 29.0(3) . . ? C1B N1 Zn1 120.1(2) . . ? C5B N1 Zn1 122.2(3) . . ? C5B2 N1 Zn1 120.5(3) . . ? O2 C1 O1 125.4(3) . . ? O2 C1 C2 117.2(3) . . ? O1 C1 C2 117.4(3) . . ? O4 C12 O3 125.4(3) . . ? O4 C12 C7 117.1(3) . . ? O3 C12 C7 117.5(3) . . ? C11 C10 C9 122.2(3) . . ? C11 C10 C5 118.6(3) . . ? C9 C10 C5 119.2(3) . . ? C7 C6 C5 120.6(3) . . ? C6 C5 C10 119.1(3) . . ? C6 C5 C4 122.0(3) . . ? C10 C5 C4 118.9(3) . . ? C9 C8 C7 120.5(3) . . ? C2 C11 C10 121.7(3) . . ? C6 C7 C8 120.1(3) . . ? C6 C7 C12 119.7(3) . . ? C8 C7 C12 120.2(3) . . ? C2B C3B C4B 115.0(4) . . ? C2B C3B C4B2 115.2(4) . . ? C4B C3B C4B2 30.7(3) . . ? C2B C3B C3B 119.6(2) . 2_654 ? C4B C3B C3B 123.5(3) . 2_654 ? C4B2 C3B C3B 122.3(4) . 2_654 ? C8 C9 C10 120.5(3) . . ? N1 C1B C2B 123.2(3) . . ? N3 N2 C4B 113.4(5) . . ? N3 N2 C4B2 124.8(5) . . ? C4B N2 C4B2 25.4(3) . . ? N3 N2 N2 113.8(4) . 2_654 ? C4B N2 N2 114.1(4) . 2_654 ? C4B2 N2 N2 118.0(3) . 2_654 ? N2 N3 C1C 113.7(6) . . ? N2 N3 C2C 112.2(5) . . ? C1C N3 C2C 33.2(4) . . ? C3C C4C C4C 121.0(6) . 2_654 ? C3C C4C C3CA 28.6(5) . . ? C4C C4C C3CA 120.9(4) 2_654 . ? C2C C1C C2C 95.2(8) . 2_654 ? C2C C1C N3 99.0(8) . . ? C2C C1C N3 123.8(7) 2_654 . ? C2C C1C C1C 56.8(6) . 2_654 ? C2C C1C C1C 39.5(5) 2_654 2_654 ? N3 C1C C1C 116.4(4) . 2_654 ? C2C C1C C3C 52.8(7) . . ? C2C C1C C3C 109.6(7) 2_654 . ? N3 C1C C3C 122.2(6) . . ? C1C C1C C3C 90.4(5) 2_654 . ? C1C C2C C1C 83.7(8) . 2_654 ? C1C C2C C3C 90.4(8) . . ? C1C C2C C3C 120.3(8) 2_654 . ? C1C C2C C2C 49.5(6) . 2_654 ? C1C C2C C2C 35.3(4) 2_654 2_654 ? C3C C2C C2C 105.9(6) . 2_654 ? C1C C2C N3 47.8(6) . . ? C1C C2C N3 104.2(6) 2_654 . ? C3C C2C N3 114.7(7) . . ? C2C C2C N3 83.7(5) 2_654 . ? C4C C3C C2C 122.6(9) . . ? C4C C3C C1C 107.4(7) . . ? C2C C3C C1C 36.8(5) . . ? C11 C2 C3 119.0(3) . . ? C11 C2 C1 119.9(3) . . ? C3 C2 C1 121.1(3) . . ? C4 C3 C2 121.0(3) . . ? C3 C4 C5 120.8(3) . . ? C3B C4B N2 117.6(5) . . ? C3B C4B C5B 108.3(5) . . ? N2 C4B C5B 125.0(5) . . ? C1B C2B C3B 120.5(3) . . ? N1 C5B C4B 110.1(5) . . ? C3B C4B2 C5B2 107.6(5) . . ? C3B C4B2 N2 100.1(5) . . ? C5B2 C4B2 N2 98.0(5) . . ? N1 C5B2 C4B2 111.6(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 Zn1 O1 C1 -83.4(2) 4 . . . ? N1 Zn1 O1 C1 173.3(2) . . . . ? O4 Zn1 O1 C1 3.2(4) 3 . . . ? O2 Zn1 O1 C1 78.8(2) 2_655 . . . ? Zn1 Zn1 O1 C1 3.9(2) 2_655 . . . ? O3 Zn1 N1 C1B -161.1(3) 4 . . . ? O4 Zn1 N1 C1B 108.2(3) 3 . . . ? O1 Zn1 N1 C1B -68.2(3) . . . . ? O2 Zn1 N1 C1B 20.1(3) 2_655 . . . ? Zn1 Zn1 N1 C1B 71.6(4) 2_655 . . . ? O3 Zn1 N1 C5B 7.5(4) 4 . . . ? O4 Zn1 N1 C5B -83.2(4) 3 . . . ? O1 Zn1 N1 C5B 100.5(4) . . . . ? O2 Zn1 N1 C5B -171.3(4) 2_655 . . . ? Zn1 Zn1 N1 C5B -119.7(4) 2_655 . . . ? O3 Zn1 N1 C5B2 41.6(4) 4 . . . ? O4 Zn1 N1 C5B2 -49.2(4) 3 . . . ? O1 Zn1 N1 C5B2 134.5(4) . . . . ? O2 Zn1 N1 C5B2 -137.2(4) 2_655 . . . ? Zn1 Zn1 N1 C5B2 -85.7(4) 2_655 . . . ? Zn1 O2 C1 O1 6.4(5) 2_655 . . . ? Zn1 O2 C1 C2 -175.5(2) 2_655 . . . ? Zn1 O1 C1 O2 -6.9(4) . . . . ? Zn1 O1 C1 C2 175.0(2) . . . . ? Zn1 O4 C12 O3 -8.4(5) 3_445 . . . ? Zn1 O4 C12 C7 171.9(2) 3_445 . . . ? Zn1 O3 C12 O4 0.8(4) 4_545 . . . ? Zn1 O3 C12 C7 -179.5(2) 4_545 . . . ? C7 C6 C5 C10 0.1(5) . . . . ? C7 C6 C5 C4 -179.8(4) . . . . ? C11 C10 C5 C6 -178.9(3) . . . . ? C9 C10 C5 C6 0.6(5) . . . . ? C11 C10 C5 C4 0.9(5) . . . . ? C9 C10 C5 C4 -179.5(3) . . . . ? C9 C10 C11 C2 179.4(3) . . . . ? C5 C10 C11 C2 -1.1(5) . . . . ? C5 C6 C7 C8 -0.4(5) . . . . ? C5 C6 C7 C12 -178.7(3) . . . . ? C9 C8 C7 C6 0.0(5) . . . . ? C9 C8 C7 C12 178.3(3) . . . . ? O4 C12 C7 C6 2.9(4) . . . . ? O3 C12 C7 C6 -176.9(3) . . . . ? O4 C12 C7 C8 -175.4(3) . . . . ? O3 C12 C7 C8 4.9(4) . . . . ? C7 C8 C9 C10 0.7(5) . . . . ? C11 C10 C9 C8 178.5(3) . . . . ? C5 C10 C9 C8 -1.0(5) . . . . ? C5B N1 C1B C2B 14.8(7) . . . . ? C5B2 N1 C1B C2B -17.6(6) . . . . ? Zn1 N1 C1B C2B -176.0(3) . . . . ? C4B N2 N3 C1C -179.7(6) . . . . ? C4B2 N2 N3 C1C -153.6(6) . . . . ? N2 N2 N3 C1C 47.7(8) 2_654 . . . ? C4B N2 N3 C2C 144.2(5) . . . . ? C4B2 N2 N3 C2C 170.3(5) . . . . ? N2 N2 N3 C2C 11.7(8) 2_654 . . . ? N2 N3 C1C C2C -94.7(9) . . . . ? N2 N3 C1C C2C 7.8(11) . . . 2_654 ? C2C N3 C1C C2C 102.5(10) . . . 2_654 ? N2 N3 C1C C1C -37.4(10) . . . 2_654 ? C2C N3 C1C C1C 57.3(8) . . . 2_654 ? N2 N3 C1C C3C -146.2(7) . . . . ? C2C N3 C1C C3C -51.5(7) . . . . ? C2C C1C C2C C1C -9.7(10) 2_654 . . 2_654 ? N3 C1C C2C C1C 115.7(5) . . . 2_654 ? C3C C1C C2C C1C -120.4(8) . . . 2_654 ? C2C C1C C2C C3C 110.7(6) 2_654 . . . ? N3 C1C C2C C3C -123.8(7) . . . . ? C1C C1C C2C C3C 120.4(8) 2_654 . . . ? N3 C1C C2C C2C 125.4(8) . . . 2_654 ? C1C C1C C2C C2C 9.7(10) 2_654 . . 2_654 ? C3C C1C C2C C2C -110.7(6) . . . 2_654 ? C2C C1C C2C N3 -125.4(8) 2_654 . . . ? C1C C1C C2C N3 -115.7(5) 2_654 . . . ? C3C C1C C2C N3 123.8(7) . . . . ? N2 N3 C2C C1C 99.8(9) . . . . ? N2 N3 C2C C1C 32.3(8) . . . 2_654 ? C1C N3 C2C C1C -67.5(7) . . . 2_654 ? N2 N3 C2C C3C 165.8(7) . . . . ? C1C N3 C2C C3C 66.1(9) . . . . ? N2 N3 C2C C2C 61.2(6) . . . 2_654 ? C1C N3 C2C C2C -38.6(7) . . . 2_654 ? C4C C4C C3C C2C -10.5(15) 2_654 . . . ? C3CA C4C C3C C2C 88.1(14) . . . . ? C4C C4C C3C C1C -47.7(12) 2_654 . . . ? C3CA C4C C3C C1C 50.9(10) . . . . ? C1C C2C C3C C4C -74.7(11) . . . . ? C1C C2C C3C C4C 8.2(15) 2_654 . . . ? C2C C2C C3C C4C -27.0(13) 2_654 . . . ? N3 C2C C3C C4C -117.4(10) . . . . ? C1C C2C C3C C1C 83.0(10) 2_654 . . . ? C2C C2C C3C C1C 47.7(7) 2_654 . . . ? N3 C2C C3C C1C -42.6(6) . . . . ? C2C C1C C3C C4C 121.6(10) . . . . ? C2C C1C C3C C4C 40.3(10) 2_654 . . . ? N3 C1C C3C C4C -162.6(7) . . . . ? C1C C1C C3C C4C 75.5(8) 2_654 . . . ? C2C C1C C3C C2C -81.4(8) 2_654 . . . ? N3 C1C C3C C2C 75.8(9) . . . . ? C1C C1C C3C C2C -46.2(7) 2_654 . . . ? C10 C11 C2 C3 0.2(5) . . . . ? C10 C11 C2 C1 179.5(3) . . . . ? O2 C1 C2 C11 -6.6(5) . . . . ? O1 C1 C2 C11 171.7(3) . . . . ? O2 C1 C2 C3 172.7(3) . . . . ? O1 C1 C2 C3 -9.0(5) . . . . ? C11 C2 C3 C4 0.9(6) . . . . ? C1 C2 C3 C4 -178.4(4) . . . . ? C2 C3 C4 C5 -1.0(7) . . . . ? C6 C5 C4 C3 180.0(4) . . . . ? C10 C5 C4 C3 0.1(6) . . . . ? C2B C3B C4B N2 168.0(5) . . . . ? C4B2 C3B C4B N2 -94.2(9) . . . . ? C3B C3B C4B N2 4.0(8) 2_654 . . . ? C2B C3B C4B C5B -43.3(6) . . . . ? C4B2 C3B C4B C5B 54.5(7) . . . . ? C3B C3B C4B C5B 152.7(5) 2_654 . . . ? N3 N2 C4B C3B -157.8(6) . . . . ? C4B2 N2 C4B C3B 79.5(9) . . . . ? N2 N2 C4B C3B -25.3(9) 2_654 . . . ? N3 N2 C4B C5B 59.3(9) . . . . ? C4B2 N2 C4B C5B -63.4(8) . . . . ? N2 N2 C4B C5B -168.3(6) 2_654 . . . ? N1 C1B C2B C3B 2.1(7) . . . . ? C4B C3B C2B C1B 16.0(6) . . . . ? C4B2 C3B C2B C1B -18.0(6) . . . . ? C3B C3B C2B C1B -179.4(4) 2_654 . . . ? C1B N1 C5B C4B -43.6(6) . . . . ? C5B2 N1 C5B C4B 51.6(7) . . . . ? Zn1 N1 C5B C4B 147.4(3) . . . . ? C3B C4B C5B N1 58.6(6) . . . . ? N2 C4B C5B N1 -155.7(6) . . . . ? C2B C3B C4B2 C5B2 43.2(6) . . . . ? C4B C3B C4B2 C5B2 -53.7(7) . . . . ? C3B C3B C4B2 C5B2 -156.0(4) 2_654 . . . ? C2B C3B C4B2 N2 145.0(4) . . . . ? C4B C3B C4B2 N2 48.0(7) . . . . ? C3B C3B C4B2 N2 -54.2(6) 2_654 . . . ? N3 N2 C4B2 C3B -131.0(6) . . . . ? C4B N2 C4B2 C3B -60.7(8) . . . . ? N2 N2 C4B2 C3B 26.9(7) 2_654 . . . ? N3 N2 C4B2 C5B2 -21.4(8) . . . . ? C4B N2 C4B2 C5B2 48.9(7) . . . . ? N2 N2 C4B2 C5B2 136.5(6) 2_654 . . . ? C1B N1 C5B2 C4B2 45.1(6) . . . . ? C5B N1 C5B2 C4B2 -54.3(8) . . . . ? Zn1 N1 C5B2 C4B2 -156.6(4) . . . . ? C3B C4B2 C5B2 N1 -58.1(6) . . . . ? N2 C4B2 C5B2 N1 -161.4(4) . . . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 1.128 _refine_diff_density_min -0.909 _refine_diff_density_rms 0.093