# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global #TrackingRef '- CCDC837485_complex 1.cif' _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Chang-Yu Sung' . ; Department of Chemistry Chung-Yuan Christian University Chung-Li 320 Taiwan ; 'Chen-Yu Li' '' '' 'Jing-Kai Su' '' '' 'Ting-Yi Chen' '' '' 'Chia-Her Lin' '' '' 'Bao-Tsan Ko' '' '' _publ_contact_author_name 'Bao-Tsan Ko' _publ_contact_author_address ; Department of Chemistry Chung-Yuan Christian University Chung-Li 320 Taiwan R.O.C. ; _publ_contact_author_email btko@cycu.edu.tw _publ_contact_author_fax '886 3 265 3399' _publ_contact_author_phone '886 3 265 3327' _publ_section_title ; Zinc and magnesium complexes incorporated by bis(amine) benzotriazole phenoxide ligand: synthesis, characterization, photoluminescent properties and catalysis for ring-opening polymerization of lactide ; # Attachment '- CCDC837485_complex 1.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 837485' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H39 N5 O' _chemical_formula_sum 'C26 H39 N5 O' _chemical_formula_weight 437.62 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' _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 7.7158(2) _cell_length_b 13.8315(3) _cell_length_c 13.9203(3) _cell_angle_alpha 60.8960(10) _cell_angle_beta 75.1230(10) _cell_angle_gamma 82.3810(10) _cell_volume 1254.45(5) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 5244 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 28.34 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.159 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 476 _exptl_absorpt_coefficient_mu 0.072 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9647 _exptl_absorpt_correction_T_max 0.9821 _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.3333 _diffrn_reflns_number 22240 _diffrn_reflns_av_R_equivalents 0.0271 _diffrn_reflns_av_sigmaI/netI 0.0299 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 28.34 _reflns_number_total 6228 _reflns_number_gt 5244 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2009)' _computing_cell_refinement 'SAINT V7.68A (Bruker AXS, 2009)' _computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _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^)+(0.0373P)^2^+1.1414P] 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 6228 _refine_ls_number_parameters 301 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0604 _refine_ls_R_factor_gt 0.0514 _refine_ls_wR_factor_ref 0.1349 _refine_ls_wR_factor_gt 0.1308 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.095 _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 O O 0.75109(16) 0.93352(10) 0.12692(10) 0.0205(2) Uani 1 1 d . . . H1 H 0.706(4) 1.003(2) 0.111(2) 0.063(8) Uiso 1 1 d . . . N1 N 0.91597(18) 0.71515(11) 0.10904(11) 0.0186(3) Uani 1 1 d . . . N2 N 0.84110(17) 0.71323(10) 0.20740(11) 0.0152(3) Uani 1 1 d . . . N3 N 0.70931(17) 0.64181(10) 0.27588(11) 0.0170(3) Uani 1 1 d . . . N4 N 0.69469(19) 1.08976(11) 0.23468(12) 0.0207(3) Uani 1 1 d . . . N5 N 0.57281(19) 1.13375(12) 0.04446(12) 0.0234(3) Uani 1 1 d . . . C1 C 0.8597(2) 0.89189(12) 0.20007(13) 0.0163(3) Uani 1 1 d . . . C2 C 0.9081(2) 0.78033(12) 0.24252(13) 0.0153(3) Uani 1 1 d . . . C3 C 1.0214(2) 0.72990(12) 0.31730(12) 0.0156(3) Uani 1 1 d . . . H3B H 1.0502 0.6535 0.3437 0.019 Uiso 1 1 calc R . . C4 C 1.0930(2) 0.78986(12) 0.35393(12) 0.0154(3) Uani 1 1 d . . . C5 C 1.0445(2) 0.90194(12) 0.31127(13) 0.0168(3) Uani 1 1 d . . . H5A H 1.0910 0.9450 0.3350 0.020 Uiso 1 1 calc R . . C6 C 0.9323(2) 0.95353(12) 0.23625(13) 0.0162(3) Uani 1 1 d . . . C7 C 0.8225(2) 0.63680(12) 0.11262(13) 0.0171(3) Uani 1 1 d . . . C8 C 0.8379(2) 0.59972(14) 0.03242(14) 0.0221(3) Uani 1 1 d . . . H8A H 0.9250 0.6292 -0.0367 0.026 Uiso 1 1 calc R . . C9 C 0.7216(2) 0.51940(14) 0.05886(15) 0.0233(3) Uani 1 1 d . . . H9A H 0.7284 0.4926 0.0068 0.028 Uiso 1 1 calc R . . C10 C 0.5910(2) 0.47505(14) 0.16192(15) 0.0231(3) Uani 1 1 d . . . H10A H 0.5118 0.4202 0.1761 0.028 Uiso 1 1 calc R . . C11 C 0.5753(2) 0.50862(13) 0.24161(15) 0.0209(3) Uani 1 1 d . . . H11A H 0.4888 0.4776 0.3109 0.025 Uiso 1 1 calc R . . C12 C 0.6943(2) 0.59171(12) 0.21554(13) 0.0165(3) Uani 1 1 d . . . C13 C 1.2175(2) 0.73794(13) 0.43676(13) 0.0176(3) Uani 1 1 d . . . C14 C 1.3873(2) 0.80957(15) 0.38691(15) 0.0251(4) Uani 1 1 d . . . H14A H 1.4455 0.8153 0.3130 0.038 Uiso 1 1 calc R . . H14B H 1.4705 0.7752 0.4376 0.038 Uiso 1 1 calc R . . H14C H 1.3537 0.8837 0.3786 0.038 Uiso 1 1 calc R . . C15 C 1.2839(2) 0.62257(14) 0.45249(15) 0.0233(3) Uani 1 1 d . . . H15A H 1.3472 0.6280 0.3794 0.035 Uiso 1 1 calc R . . H15B H 1.1812 0.5732 0.4840 0.035 Uiso 1 1 calc R . . H15C H 1.3656 0.5929 0.5042 0.035 Uiso 1 1 calc R . . C16 C 1.1295(2) 0.73637(13) 0.55133(13) 0.0193(3) Uani 1 1 d . . . H16A H 1.2162 0.6987 0.6003 0.023 Uiso 1 1 calc R . . H16B H 1.1227 0.8144 0.5361 0.023 Uiso 1 1 calc R . . C17 C 0.9442(2) 0.68554(13) 0.62407(13) 0.0194(3) Uani 1 1 d . . . C18 C 0.9232(2) 0.56736(14) 0.64570(16) 0.0265(4) Uani 1 1 d . . . H18A H 0.8160 0.5340 0.7052 0.040 Uiso 1 1 calc R . . H18B H 1.0291 0.5231 0.6694 0.040 Uiso 1 1 calc R . . H18C H 0.9110 0.5695 0.5763 0.040 Uiso 1 1 calc R . . C19 C 0.7887(2) 0.75690(15) 0.57379(15) 0.0251(4) Uani 1 1 d . . . H19A H 0.6747 0.7257 0.6265 0.038 Uiso 1 1 calc R . . H19B H 0.7922 0.7582 0.5023 0.038 Uiso 1 1 calc R . . H19C H 0.7998 0.8324 0.5604 0.038 Uiso 1 1 calc R . . C20 C 0.9297(3) 0.68077(17) 0.73815(15) 0.0312(4) Uani 1 1 d . . . H20A H 0.8126 0.6511 0.7873 0.047 Uiso 1 1 calc R . . H20B H 0.9422 0.7554 0.7268 0.047 Uiso 1 1 calc R . . H20C H 1.0249 0.6328 0.7734 0.047 Uiso 1 1 calc R . . C21 C 0.8854(2) 1.07444(12) 0.19322(14) 0.0202(3) Uani 1 1 d . . . H21A H 0.9582 1.1080 0.2184 0.024 Uiso 1 1 calc R . . H21B H 0.9143 1.1126 0.1097 0.024 Uiso 1 1 calc R . . C22 C 0.6540(3) 1.05910(16) 0.35389(16) 0.0299(4) Uani 1 1 d . . . H22A H 0.5247 1.0663 0.3799 0.045 Uiso 1 1 calc R . . H22B H 0.7182 1.1080 0.3652 0.045 Uiso 1 1 calc R . . H22C H 0.6918 0.9823 0.3969 0.045 Uiso 1 1 calc R . . C23 C 0.6328(2) 1.20205(14) 0.16790(16) 0.0273(4) Uani 1 1 d . . . H23A H 0.7099 1.2556 0.1651 0.033 Uiso 1 1 calc R . . H23B H 0.5088 1.2118 0.2049 0.033 Uiso 1 1 calc R . . C24 C 0.6370(2) 1.22645(13) 0.04841(16) 0.0273(4) Uani 1 1 d . . . H24A H 0.5615 1.2925 0.0140 0.033 Uiso 1 1 calc R . . H24B H 0.7614 1.2438 0.0031 0.033 Uiso 1 1 calc R . . C25 C 0.5953(3) 1.15972(18) -0.07356(16) 0.0343(4) Uani 1 1 d . . . H25A H 0.7233 1.1656 -0.1095 0.051 Uiso 1 1 calc R . . H25B H 0.5349 1.2301 -0.1135 0.051 Uiso 1 1 calc R . . H25C H 0.5425 1.1008 -0.0765 0.051 Uiso 1 1 calc R . . C26 C 0.3840(2) 1.11035(16) 0.10396(16) 0.0302(4) Uani 1 1 d . . . H26A H 0.3737 1.0824 0.1848 0.045 Uiso 1 1 calc R . . H26B H 0.3397 1.0546 0.0922 0.045 Uiso 1 1 calc R . . H26C H 0.3127 1.1784 0.0746 0.045 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O 0.0223(6) 0.0184(5) 0.0226(6) -0.0086(5) -0.0120(5) 0.0039(4) N1 0.0209(7) 0.0205(6) 0.0155(6) -0.0094(5) -0.0037(5) -0.0003(5) N2 0.0152(6) 0.0157(6) 0.0147(6) -0.0073(5) -0.0030(5) -0.0001(5) N3 0.0164(6) 0.0164(6) 0.0181(6) -0.0082(5) -0.0029(5) -0.0011(5) N4 0.0217(7) 0.0161(6) 0.0229(7) -0.0088(5) -0.0056(5) 0.0040(5) N5 0.0175(7) 0.0244(7) 0.0195(7) -0.0036(6) -0.0044(5) 0.0006(5) C1 0.0145(7) 0.0167(7) 0.0162(7) -0.0067(6) -0.0037(5) 0.0007(5) C2 0.0156(7) 0.0160(7) 0.0157(7) -0.0085(6) -0.0027(5) -0.0016(5) C3 0.0166(7) 0.0140(6) 0.0143(7) -0.0059(6) -0.0023(5) 0.0006(5) C4 0.0144(7) 0.0176(7) 0.0130(7) -0.0064(6) -0.0031(5) 0.0006(5) C5 0.0176(7) 0.0169(7) 0.0174(7) -0.0093(6) -0.0030(6) -0.0022(5) C6 0.0165(7) 0.0132(6) 0.0167(7) -0.0059(6) -0.0025(6) -0.0001(5) C7 0.0177(7) 0.0169(7) 0.0173(7) -0.0080(6) -0.0062(6) 0.0017(5) C8 0.0267(8) 0.0237(8) 0.0187(8) -0.0122(7) -0.0066(6) 0.0028(6) C9 0.0296(9) 0.0226(8) 0.0256(9) -0.0159(7) -0.0128(7) 0.0059(6) C10 0.0231(8) 0.0198(7) 0.0317(9) -0.0143(7) -0.0105(7) 0.0008(6) C11 0.0190(8) 0.0200(7) 0.0247(8) -0.0113(7) -0.0045(6) -0.0014(6) C12 0.0162(7) 0.0166(7) 0.0175(7) -0.0088(6) -0.0054(6) 0.0031(5) C13 0.0169(7) 0.0199(7) 0.0158(7) -0.0075(6) -0.0057(6) 0.0008(6) C14 0.0174(8) 0.0307(9) 0.0234(8) -0.0084(7) -0.0064(6) -0.0033(6) C15 0.0237(8) 0.0247(8) 0.0230(8) -0.0118(7) -0.0101(7) 0.0074(6) C16 0.0211(8) 0.0207(7) 0.0178(7) -0.0092(6) -0.0065(6) -0.0016(6) C17 0.0196(7) 0.0221(7) 0.0156(7) -0.0081(6) -0.0047(6) 0.0007(6) C18 0.0228(8) 0.0221(8) 0.0312(9) -0.0101(7) -0.0050(7) -0.0016(6) C19 0.0206(8) 0.0275(8) 0.0211(8) -0.0085(7) -0.0038(6) 0.0053(6) C20 0.0337(10) 0.0425(11) 0.0197(8) -0.0163(8) -0.0053(7) -0.0023(8) C21 0.0204(8) 0.0144(7) 0.0248(8) -0.0080(6) -0.0066(6) 0.0008(6) C22 0.0342(10) 0.0303(9) 0.0283(9) -0.0177(8) -0.0067(8) 0.0057(7) C23 0.0267(9) 0.0159(7) 0.0365(10) -0.0112(7) -0.0077(7) 0.0051(6) C24 0.0217(8) 0.0165(7) 0.0301(9) -0.0013(7) -0.0056(7) 0.0025(6) C25 0.0274(9) 0.0420(11) 0.0209(9) -0.0052(8) -0.0080(7) 0.0047(8) C26 0.0188(8) 0.0322(9) 0.0288(9) -0.0068(8) -0.0035(7) -0.0010(7) _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 O C1 1.3457(18) . ? O H1 0.92(3) . ? N1 N2 1.3311(18) . ? N1 C7 1.354(2) . ? N2 N3 1.3308(18) . ? N2 C2 1.4375(19) . ? N3 C12 1.355(2) . ? N4 C22 1.455(2) . ? N4 C23 1.460(2) . ? N4 C21 1.464(2) . ? N5 C24 1.464(2) . ? N5 C25 1.468(2) . ? N5 C26 1.469(2) . ? C1 C2 1.394(2) . ? C1 C6 1.408(2) . ? C2 C3 1.391(2) . ? C3 C4 1.389(2) . ? C3 H3B 0.9500 . ? C4 C5 1.400(2) . ? C4 C13 1.532(2) . ? C5 C6 1.388(2) . ? C5 H5A 0.9500 . ? C6 C21 1.504(2) . ? C7 C12 1.410(2) . ? C7 C8 1.413(2) . ? C8 C9 1.368(2) . ? C8 H8A 0.9500 . ? C9 C10 1.420(3) . ? C9 H9A 0.9500 . ? C10 C11 1.370(2) . ? C10 H10A 0.9500 . ? C11 C12 1.413(2) . ? C11 H11A 0.9500 . ? C13 C15 1.536(2) . ? C13 C14 1.546(2) . ? C13 C16 1.555(2) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.547(2) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C20 1.532(2) . ? C17 C19 1.532(2) . ? C17 C18 1.535(2) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.520(3) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 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 C1 O H1 115.5(18) . . ? N2 N1 C7 102.30(12) . . ? N3 N2 N1 117.91(13) . . ? N3 N2 C2 120.64(12) . . ? N1 N2 C2 121.30(12) . . ? N2 N3 C12 102.28(12) . . ? C22 N4 C23 111.33(14) . . ? C22 N4 C21 111.53(14) . . ? C23 N4 C21 111.96(13) . . ? C24 N5 C25 109.36(14) . . ? C24 N5 C26 110.90(15) . . ? C25 N5 C26 110.40(15) . . ? O C1 C2 118.61(14) . . ? O C1 C6 124.70(13) . . ? C2 C1 C6 116.68(14) . . ? C3 C2 C1 122.98(14) . . ? C3 C2 N2 117.58(13) . . ? C1 C2 N2 119.44(14) . . ? C4 C3 C2 120.80(13) . . ? C4 C3 H3B 119.6 . . ? C2 C3 H3B 119.6 . . ? C3 C4 C5 116.24(14) . . ? C3 C4 C13 122.76(13) . . ? C5 C4 C13 121.00(14) . . ? C6 C5 C4 123.62(14) . . ? C6 C5 H5A 118.2 . . ? C4 C5 H5A 118.2 . . ? C5 C6 C1 119.68(13) . . ? C5 C6 C21 121.09(14) . . ? C1 C6 C21 119.22(14) . . ? N1 C7 C12 108.78(13) . . ? N1 C7 C8 130.03(15) . . ? C12 C7 C8 121.18(15) . . ? C9 C8 C7 116.93(16) . . ? C9 C8 H8A 121.5 . . ? C7 C8 H8A 121.5 . . ? C8 C9 C10 121.82(16) . . ? C8 C9 H9A 119.1 . . ? C10 C9 H9A 119.1 . . ? C11 C10 C9 122.25(16) . . ? C11 C10 H10A 118.9 . . ? C9 C10 H10A 118.9 . . ? C10 C11 C12 116.65(15) . . ? C10 C11 H11A 121.7 . . ? C12 C11 H11A 121.7 . . ? N3 C12 C7 108.72(13) . . ? N3 C12 C11 130.13(15) . . ? C7 C12 C11 121.15(14) . . ? C4 C13 C15 111.78(13) . . ? C4 C13 C14 108.80(12) . . ? C15 C13 C14 105.76(13) . . ? C4 C13 C16 111.87(12) . . ? C15 C13 C16 111.89(13) . . ? C14 C13 C16 106.37(13) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C13 124.12(13) . . ? C17 C16 H16A 106.3 . . ? C13 C16 H16A 106.3 . . ? C17 C16 H16B 106.3 . . ? C13 C16 H16B 106.3 . . ? H16A C16 H16B 106.4 . . ? C20 C17 C19 108.13(14) . . ? C20 C17 C18 107.75(14) . . ? C19 C17 C18 108.70(14) . . ? C20 C17 C16 105.90(14) . . ? C19 C17 C16 112.51(13) . . ? C18 C17 C16 113.58(13) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N4 C21 C6 110.86(13) . . ? N4 C21 H21A 109.5 . . ? C6 C21 H21A 109.5 . . ? N4 C21 H21B 109.5 . . ? C6 C21 H21B 109.5 . . ? H21A C21 H21B 108.1 . . ? N4 C22 H22A 109.5 . . ? N4 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? N4 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N4 C23 C24 111.89(14) . . ? N4 C23 H23A 109.2 . . ? C24 C23 H23A 109.2 . . ? N4 C23 H23B 109.2 . . ? C24 C23 H23B 109.2 . . ? H23A C23 H23B 107.9 . . ? N5 C24 C23 112.58(14) . . ? N5 C24 H24A 109.1 . . ? C23 C24 H24A 109.1 . . ? N5 C24 H24B 109.1 . . ? C23 C24 H24B 109.1 . . ? H24A C24 H24B 107.8 . . ? N5 C25 H25A 109.5 . . ? N5 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? N5 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N5 C26 H26A 109.5 . . ? N5 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? N5 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 28.34 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.316 _refine_diff_density_min -0.311 _refine_diff_density_rms 0.050 # Attachment '- CCDC837489_complex 4.cif' data_4 _database_code_depnum_ccdc_archive 'CCDC 837489' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C52 H76 Mg N10 O2' _chemical_formula_sum 'C52 H76 Mg N10 O2' _chemical_formula_weight 897.54 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' Mg Mg 0.0486 0.0363 '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 2/c' _symmetry_space_group_name_hall '-C 2yc' 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 23.2246(16) _cell_length_b 8.3575(5) _cell_length_c 27.7372(16) _cell_angle_alpha 90.00 _cell_angle_beta 105.400(4) _cell_angle_gamma 90.00 _cell_volume 5190.5(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9719 _cell_measurement_theta_min 2.60 _cell_measurement_theta_max 28.4 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.149 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1944 _exptl_absorpt_coefficient_mu 0.083 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.978 _exptl_absorpt_correction_T_max 0.992 _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.3333 _diffrn_reflns_number 22322 _diffrn_reflns_av_R_equivalents 0.0536 _diffrn_reflns_av_sigmaI/netI 0.0617 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 28.60 _reflns_number_total 6250 _reflns_number_gt 4239 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2009)' _computing_cell_refinement 'SAINT V7.68A (Bruker AXS, 2009)' _computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _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^)+(0.0209P)^2^+37.3409P] 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 SHELXL _refine_ls_extinction_coef 0.00056(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 6250 _refine_ls_number_parameters 303 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1399 _refine_ls_R_factor_gt 0.1005 _refine_ls_wR_factor_ref 0.2269 _refine_ls_wR_factor_gt 0.2106 _refine_ls_goodness_of_fit_ref 1.133 _refine_ls_restrained_S_all 1.133 _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 Mg Mg 1.0000 0.25305(19) 0.2500 0.0230(4) Uani 1 2 d S . . O O 0.92500(12) 0.2359(3) 0.19950(8) 0.0250(6) Uani 1 1 d . . . N1 N 0.83990(16) 0.5194(4) 0.12002(11) 0.0292(7) Uani 1 1 d . . . N2 N 0.82824(15) 0.3727(4) 0.13395(11) 0.0268(7) Uani 1 1 d . . . N3 N 0.79288(16) 0.3607(4) 0.16467(12) 0.0328(8) Uani 1 1 d . . . N4 N 1.03852(15) 0.0830(3) 0.19890(11) 0.0248(7) Uani 1 1 d . . . N5 N 1.04230(16) 0.4359(4) 0.20685(11) 0.0276(7) Uani 1 1 d . . . C1 C 0.90729(17) 0.1749(4) 0.15424(12) 0.0224(7) Uani 1 1 d . . . C2 C 0.85767(17) 0.2350(4) 0.11927(13) 0.0246(8) Uani 1 1 d . . . C3 C 0.83809(18) 0.1821(5) 0.07006(13) 0.0289(8) Uani 1 1 d . . . H3B H 0.8034 0.2277 0.0482 0.035 Uiso 1 1 calc R . . C4 C 0.86901(19) 0.0634(5) 0.05287(13) 0.0296(9) Uani 1 1 d . . . C5 C 0.91865(19) -0.0016(4) 0.08746(13) 0.0287(9) Uani 1 1 d . . . H5A H 0.9402 -0.0847 0.0766 0.034 Uiso 1 1 calc R . . C6 C 0.93823(17) 0.0489(4) 0.13702(13) 0.0229(7) Uani 1 1 d . . . C7 C 0.80887(17) 0.6140(5) 0.14372(14) 0.0276(8) Uani 1 1 d . . . C8 C 0.8049(2) 0.7835(5) 0.14459(15) 0.0362(10) Uani 1 1 d . . . H8A H 0.8241 0.8493 0.1256 0.043 Uiso 1 1 calc R . . C9 C 0.7719(2) 0.8469(6) 0.17413(17) 0.0425(11) Uani 1 1 d . . . H9A H 0.7687 0.9599 0.1762 0.051 Uiso 1 1 calc R . . C10 C 0.7423(2) 0.7474(7) 0.20185(18) 0.0510(13) Uani 1 1 d . . . H10A H 0.7195 0.7966 0.2216 0.061 Uiso 1 1 calc R . . C11 C 0.7455(2) 0.5851(6) 0.20109(18) 0.0457(12) Uani 1 1 d . . . H11A H 0.7253 0.5208 0.2197 0.055 Uiso 1 1 calc R . . C12 C 0.78016(19) 0.5156(5) 0.17129(15) 0.0338(9) Uani 1 1 d . . . C13 C 0.8499(2) 0.0059(6) -0.00177(14) 0.0418(11) Uani 1 1 d . . . C14 C 0.8942(3) -0.1122(6) -0.01427(17) 0.0639(17) Uani 1 1 d . . . H14A H 0.8944 -0.2115 0.0045 0.096 Uiso 1 1 calc R . . H14B H 0.9343 -0.0652 -0.0051 0.096 Uiso 1 1 calc R . . H14C H 0.8824 -0.1354 -0.0502 0.096 Uiso 1 1 calc R . . C15 C 0.7899(3) -0.0807(8) -0.0085(2) 0.083(2) Uani 1 1 d . . . H15A H 0.7950 -0.1702 0.0150 0.125 Uiso 1 1 calc R . . H15B H 0.7761 -0.1214 -0.0428 0.125 Uiso 1 1 calc R . . H15C H 0.7603 -0.0058 -0.0022 0.125 Uiso 1 1 calc R . . C16 C 0.8357(2) 0.1514(6) -0.03828(15) 0.0459(12) Uani 1 1 d . . . H16A H 0.8163 0.1075 -0.0718 0.055 Uiso 1 1 calc R . . H16B H 0.8051 0.2160 -0.0282 0.055 Uiso 1 1 calc R . . C17 C 0.8836(3) 0.2690(6) -0.04523(18) 0.0525(14) Uani 1 1 d . . . C18 C 0.8516(4) 0.4116(8) -0.0752(2) 0.094(3) Uani 1 1 d . . . H18A H 0.8323 0.4751 -0.0543 0.141 Uiso 1 1 calc R . . H18B H 0.8214 0.3728 -0.1047 0.141 Uiso 1 1 calc R . . H18C H 0.8807 0.4782 -0.0859 0.141 Uiso 1 1 calc R . . C19 C 0.9238(3) 0.3317(9) 0.0029(2) 0.092(3) Uani 1 1 d . . . H19A H 0.8997 0.3845 0.0223 0.138 Uiso 1 1 calc R . . H19B H 0.9521 0.4088 -0.0046 0.138 Uiso 1 1 calc R . . H19C H 0.9459 0.2426 0.0223 0.138 Uiso 1 1 calc R . . C20 C 0.9224(4) 0.1954(9) -0.0766(3) 0.121(4) Uani 1 1 d . . . H20A H 0.9539 0.1299 -0.0550 0.182 Uiso 1 1 calc R . . H20B H 0.9405 0.2810 -0.0917 0.182 Uiso 1 1 calc R . . H20C H 0.8975 0.1282 -0.1029 0.182 Uiso 1 1 calc R . . C21 C 0.99187(19) -0.0290(4) 0.17130(13) 0.0282(9) Uani 1 1 d . . . H21A H 0.9784 -0.0950 0.1959 0.034 Uiso 1 1 calc R . . H21B H 1.0100 -0.1020 0.1513 0.034 Uiso 1 1 calc R . . C22 C 1.09001(19) -0.0117(4) 0.22810(15) 0.0311(9) Uani 1 1 d . . . H22A H 1.1059 -0.0773 0.2053 0.047 Uiso 1 1 calc R . . H22B H 1.0770 -0.0814 0.2516 0.047 Uiso 1 1 calc R . . H22C H 1.1212 0.0608 0.2467 0.047 Uiso 1 1 calc R . . C23 C 1.05931(19) 0.1873(4) 0.16363(13) 0.0278(8) Uani 1 1 d . . . H23A H 1.0252 0.2152 0.1349 0.033 Uiso 1 1 calc R . . H23B H 1.0894 0.1299 0.1507 0.033 Uiso 1 1 calc R . . C24 C 1.08654(19) 0.3382(4) 0.19035(15) 0.0308(9) Uani 1 1 d . . . H24A H 1.1194 0.3088 0.2198 0.037 Uiso 1 1 calc R . . H24B H 1.1038 0.4026 0.1676 0.037 Uiso 1 1 calc R . . C25 C 1.0757(2) 0.5623(5) 0.23942(17) 0.0405(11) Uani 1 1 d . . . H25A H 1.1024 0.6161 0.2225 0.061 Uiso 1 1 calc R . . H25B H 1.0993 0.5148 0.2707 0.061 Uiso 1 1 calc R . . H25C H 1.0476 0.6403 0.2467 0.061 Uiso 1 1 calc R . . C26 C 0.9998(2) 0.5096(5) 0.16310(16) 0.0386(11) Uani 1 1 d . . . H26A H 1.0218 0.5763 0.1450 0.058 Uiso 1 1 calc R . . H26B H 0.9712 0.5760 0.1745 0.058 Uiso 1 1 calc R . . H26C H 0.9784 0.4254 0.1409 0.058 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg 0.0389(11) 0.0124(7) 0.0197(8) 0.000 0.0112(7) 0.000 O 0.0405(16) 0.0183(12) 0.0170(11) -0.0034(10) 0.0086(11) 0.0026(11) N1 0.040(2) 0.0259(16) 0.0262(15) 0.0040(13) 0.0161(15) 0.0019(15) N2 0.0312(18) 0.0291(16) 0.0242(15) 0.0084(13) 0.0144(14) 0.0036(14) N3 0.0330(19) 0.0384(19) 0.0325(17) 0.0062(15) 0.0183(15) -0.0023(16) N4 0.0385(19) 0.0130(13) 0.0258(15) 0.0023(11) 0.0135(14) 0.0019(13) N5 0.041(2) 0.0160(14) 0.0274(15) 0.0036(12) 0.0123(15) 0.0021(14) C1 0.033(2) 0.0173(16) 0.0179(15) 0.0002(13) 0.0082(15) -0.0037(15) C2 0.031(2) 0.0221(17) 0.0225(16) 0.0028(14) 0.0099(15) 0.0012(16) C3 0.031(2) 0.035(2) 0.0198(16) 0.0017(15) 0.0052(16) -0.0091(18) C4 0.041(2) 0.0276(19) 0.0195(16) -0.0041(15) 0.0072(16) -0.0110(18) C5 0.044(2) 0.0201(17) 0.0254(17) -0.0058(14) 0.0149(17) -0.0089(17) C6 0.029(2) 0.0170(16) 0.0227(16) -0.0036(13) 0.0077(15) -0.0031(15) C7 0.024(2) 0.034(2) 0.0264(18) 0.0021(16) 0.0093(16) 0.0035(17) C8 0.040(3) 0.035(2) 0.034(2) 0.0007(18) 0.0104(19) 0.0064(19) C9 0.038(3) 0.040(2) 0.049(3) -0.011(2) 0.009(2) 0.011(2) C10 0.046(3) 0.063(3) 0.051(3) -0.012(3) 0.025(2) 0.016(3) C11 0.035(3) 0.063(3) 0.046(3) 0.003(2) 0.023(2) 0.008(2) C12 0.033(2) 0.041(2) 0.0304(19) 0.0029(18) 0.0143(18) 0.0050(19) C13 0.062(3) 0.041(2) 0.0196(17) -0.0067(17) 0.0066(19) -0.011(2) C14 0.115(5) 0.045(3) 0.030(2) -0.017(2) 0.016(3) 0.003(3) C15 0.107(5) 0.098(5) 0.037(3) -0.020(3) 0.004(3) -0.068(5) C16 0.062(3) 0.055(3) 0.0186(18) -0.0013(19) 0.008(2) 0.006(3) C17 0.076(4) 0.054(3) 0.041(2) 0.011(2) 0.038(3) 0.014(3) C18 0.163(8) 0.060(4) 0.069(4) 0.026(3) 0.050(5) 0.026(5) C19 0.094(5) 0.113(6) 0.075(4) 0.021(4) 0.034(4) -0.056(5) C20 0.187(9) 0.080(5) 0.153(8) 0.028(5) 0.145(8) 0.030(6) C21 0.045(2) 0.0160(17) 0.0268(18) -0.0022(14) 0.0160(18) 0.0016(16) C22 0.040(2) 0.0203(18) 0.036(2) 0.0002(16) 0.0160(18) 0.0043(17) C23 0.039(2) 0.0236(18) 0.0248(17) 0.0025(15) 0.0150(17) 0.0029(17) C24 0.040(2) 0.0245(19) 0.0319(19) 0.0091(16) 0.0176(18) 0.0043(17) C25 0.059(3) 0.0198(19) 0.052(3) 0.0028(18) 0.030(2) -0.005(2) C26 0.056(3) 0.027(2) 0.039(2) 0.0182(18) 0.023(2) 0.013(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 Mg O 1.929(3) 2_755 ? Mg O 1.929(3) . ? Mg N5 2.314(3) 2_755 ? Mg N5 2.314(3) . ? Mg N4 2.346(3) . ? Mg N4 2.346(3) 2_755 ? O C1 1.315(4) . ? N1 N2 1.335(4) . ? N1 C7 1.352(5) . ? N2 N3 1.335(4) . ? N2 C2 1.451(5) . ? N3 C12 1.351(5) . ? N4 C21 1.481(5) . ? N4 C22 1.483(5) . ? N4 C23 1.484(4) . ? N5 C25 1.470(5) . ? N5 C24 1.477(5) . ? N5 C26 1.480(5) . ? C1 C2 1.388(5) . ? C1 C6 1.427(5) . ? C2 C3 1.391(5) . ? C3 C4 1.382(6) . ? C3 H3B 0.9500 . ? C4 C5 1.399(6) . ? C4 C13 1.538(5) . ? C5 C6 1.394(5) . ? C5 H5A 0.9500 . ? C6 C21 1.500(5) . ? C7 C12 1.406(5) . ? C7 C8 1.420(6) . ? C8 C9 1.368(6) . ? C8 H8A 0.9500 . ? C9 C10 1.427(7) . ? C9 H9A 0.9500 . ? C10 C11 1.359(7) . ? C10 H10A 0.9500 . ? C11 C12 1.423(5) . ? C11 H11A 0.9500 . ? C13 C14 1.531(7) . ? C13 C15 1.537(7) . ? C13 C16 1.561(6) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.535(7) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C19 1.505(8) . ? C17 C18 1.528(8) . ? C17 C20 1.536(7) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.513(5) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 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 O Mg O 171.47(17) 2_755 . ? O Mg N5 95.68(11) 2_755 2_755 ? O Mg N5 89.95(11) . 2_755 ? O Mg N5 89.95(11) 2_755 . ? O Mg N5 95.69(11) . . ? N5 Mg N5 97.38(16) 2_755 . ? O Mg N4 88.74(11) 2_755 . ? O Mg N4 86.09(11) . . ? N5 Mg N4 174.16(12) 2_755 . ? N5 Mg N4 78.77(10) . . ? O Mg N4 86.09(11) 2_755 2_755 ? O Mg N4 88.74(11) . 2_755 ? N5 Mg N4 78.77(10) 2_755 2_755 ? N5 Mg N4 174.15(12) . 2_755 ? N4 Mg N4 105.41(15) . 2_755 ? C1 O Mg 135.6(2) . . ? N2 N1 C7 102.8(3) . . ? N1 N2 N3 117.4(3) . . ? N1 N2 C2 120.0(3) . . ? N3 N2 C2 122.3(3) . . ? N2 N3 C12 102.0(3) . . ? C21 N4 C22 108.5(3) . . ? C21 N4 C23 110.6(3) . . ? C22 N4 C23 108.5(3) . . ? C21 N4 Mg 110.5(2) . . ? C22 N4 Mg 112.0(2) . . ? C23 N4 Mg 106.6(2) . . ? C25 N5 C24 106.9(3) . . ? C25 N5 C26 109.4(3) . . ? C24 N5 C26 110.1(3) . . ? C25 N5 Mg 112.6(2) . . ? C24 N5 Mg 102.8(2) . . ? C26 N5 Mg 114.7(3) . . ? O C1 C2 121.2(3) . . ? O C1 C6 123.2(3) . . ? C2 C1 C6 115.6(3) . . ? C1 C2 C3 124.4(3) . . ? C1 C2 N2 117.1(3) . . ? C3 C2 N2 118.2(3) . . ? C4 C3 C2 120.2(4) . . ? C4 C3 H3B 119.9 . . ? C2 C3 H3B 119.9 . . ? C3 C4 C5 116.8(3) . . ? C3 C4 C13 121.6(4) . . ? C5 C4 C13 121.6(4) . . ? C6 C5 C4 123.5(4) . . ? C6 C5 H5A 118.2 . . ? C4 C5 H5A 118.2 . . ? C5 C6 C1 119.5(4) . . ? C5 C6 C21 119.5(3) . . ? C1 C6 C21 121.0(3) . . ? N1 C7 C12 108.3(3) . . ? N1 C7 C8 129.6(4) . . ? C12 C7 C8 122.1(4) . . ? C9 C8 C7 116.5(4) . . ? C9 C8 H8A 121.7 . . ? C7 C8 H8A 121.7 . . ? C8 C9 C10 121.6(4) . . ? C8 C9 H9A 119.2 . . ? C10 C9 H9A 119.2 . . ? C11 C10 C9 122.5(4) . . ? C11 C10 H10A 118.8 . . ? C9 C10 H10A 118.8 . . ? C10 C11 C12 117.3(4) . . ? C10 C11 H11A 121.4 . . ? C12 C11 H11A 121.4 . . ? N3 C12 C7 109.5(3) . . ? N3 C12 C11 130.4(4) . . ? C7 C12 C11 120.0(4) . . ? C14 C13 C15 108.1(5) . . ? C14 C13 C4 112.9(4) . . ? C15 C13 C4 106.4(4) . . ? C14 C13 C16 113.2(4) . . ? C15 C13 C16 105.0(4) . . ? C4 C13 C16 110.6(4) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C13 123.0(4) . . ? C17 C16 H16A 106.6 . . ? C13 C16 H16A 106.6 . . ? C17 C16 H16B 106.6 . . ? C13 C16 H16B 106.6 . . ? H16A C16 H16B 106.5 . . ? C19 C17 C18 108.0(6) . . ? C19 C17 C16 114.3(4) . . ? C18 C17 C16 107.7(5) . . ? C19 C17 C20 108.8(6) . . ? C18 C17 C20 106.1(5) . . ? C16 C17 C20 111.6(5) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N4 C21 C6 115.1(3) . . ? N4 C21 H21A 108.5 . . ? C6 C21 H21A 108.5 . . ? N4 C21 H21B 108.5 . . ? C6 C21 H21B 108.5 . . ? H21A C21 H21B 107.5 . . ? N4 C22 H22A 109.5 . . ? N4 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? N4 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N4 C23 C24 109.5(3) . . ? N4 C23 H23A 109.8 . . ? C24 C23 H23A 109.8 . . ? N4 C23 H23B 109.8 . . ? C24 C23 H23B 109.8 . . ? H23A C23 H23B 108.2 . . ? N5 C24 C23 112.2(3) . . ? N5 C24 H24A 109.2 . . ? C23 C24 H24A 109.2 . . ? N5 C24 H24B 109.2 . . ? C23 C24 H24B 109.2 . . ? H24A C24 H24B 107.9 . . ? N5 C25 H25A 109.5 . . ? N5 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? N5 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N5 C26 H26A 109.5 . . ? N5 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? N5 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 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 O Mg O C1 -61.4(3) 2_755 . . . ? N5 Mg O C1 167.2(3) 2_755 . . . ? N5 Mg O C1 69.8(3) . . . . ? N4 Mg O C1 -8.5(3) . . . . ? N4 Mg O C1 -114.0(3) 2_755 . . . ? C7 N1 N2 N3 -0.3(5) . . . . ? C7 N1 N2 C2 -175.1(3) . . . . ? N1 N2 N3 C12 0.1(5) . . . . ? C2 N2 N3 C12 174.7(4) . . . . ? O Mg N4 C21 141.4(2) 2_755 . . . ? O Mg N4 C21 -31.8(2) . . . . ? N5 Mg N4 C21 -79.3(13) 2_755 . . . ? N5 Mg N4 C21 -128.4(2) . . . . ? N4 Mg N4 C21 55.78(19) 2_755 . . . ? O Mg N4 C22 20.2(2) 2_755 . . . ? O Mg N4 C22 -153.0(2) . . . . ? N5 Mg N4 C22 159.4(12) 2_755 . . . ? N5 Mg N4 C22 110.4(3) . . . . ? N4 Mg N4 C22 -65.4(2) 2_755 . . . ? O Mg N4 C23 -98.4(2) 2_755 . . . ? O Mg N4 C23 88.4(2) . . . . ? N5 Mg N4 C23 40.9(13) 2_755 . . . ? N5 Mg N4 C23 -8.2(2) . . . . ? N4 Mg N4 C23 176.0(3) 2_755 . . . ? O Mg N5 C25 -47.9(3) 2_755 . . . ? O Mg N5 C25 138.5(3) . . . . ? N5 Mg N5 C25 47.8(2) 2_755 . . . ? N4 Mg N5 C25 -136.6(3) . . . . ? N4 Mg N5 C25 -0.5(14) 2_755 . . . ? O Mg N5 C24 66.8(2) 2_755 . . . ? O Mg N5 C24 -106.8(2) . . . . ? N5 Mg N5 C24 162.5(3) 2_755 . . . ? N4 Mg N5 C24 -21.9(2) . . . . ? N4 Mg N5 C24 114.2(12) 2_755 . . . ? O Mg N5 C26 -173.8(3) 2_755 . . . ? O Mg N5 C26 12.6(3) . . . . ? N5 Mg N5 C26 -78.1(2) 2_755 . . . ? N4 Mg N5 C26 97.5(3) . . . . ? N4 Mg N5 C26 -126.4(12) 2_755 . . . ? Mg O C1 C2 -152.8(3) . . . . ? Mg O C1 C6 24.7(5) . . . . ? O C1 C2 C3 176.6(3) . . . . ? C6 C1 C2 C3 -1.0(5) . . . . ? O C1 C2 N2 3.1(5) . . . . ? C6 C1 C2 N2 -174.6(3) . . . . ? N1 N2 C2 C1 98.3(4) . . . . ? N3 N2 C2 C1 -76.1(5) . . . . ? N1 N2 C2 C3 -75.6(5) . . . . ? N3 N2 C2 C3 109.9(4) . . . . ? C1 C2 C3 C4 -0.9(6) . . . . ? N2 C2 C3 C4 172.6(3) . . . . ? C2 C3 C4 C5 1.9(5) . . . . ? C2 C3 C4 C13 -177.9(4) . . . . ? C3 C4 C5 C6 -1.0(6) . . . . ? C13 C4 C5 C6 178.7(4) . . . . ? C4 C5 C6 C1 -0.9(6) . . . . ? C4 C5 C6 C21 179.7(3) . . . . ? O C1 C6 C5 -175.8(3) . . . . ? C2 C1 C6 C5 1.8(5) . . . . ? O C1 C6 C21 3.6(5) . . . . ? C2 C1 C6 C21 -178.8(3) . . . . ? N2 N1 C7 C12 0.4(4) . . . . ? N2 N1 C7 C8 178.1(4) . . . . ? N1 C7 C8 C9 -176.9(4) . . . . ? C12 C7 C8 C9 0.6(7) . . . . ? C7 C8 C9 C10 -1.1(7) . . . . ? C8 C9 C10 C11 0.8(8) . . . . ? C9 C10 C11 C12 0.2(8) . . . . ? N2 N3 C12 C7 0.1(5) . . . . ? N2 N3 C12 C11 -178.3(5) . . . . ? N1 C7 C12 N3 -0.3(5) . . . . ? C8 C7 C12 N3 -178.3(4) . . . . ? N1 C7 C12 C11 178.3(4) . . . . ? C8 C7 C12 C11 0.4(7) . . . . ? C10 C11 C12 N3 177.6(5) . . . . ? C10 C11 C12 C7 -0.7(7) . . . . ? C3 C4 C13 C14 173.5(4) . . . . ? C5 C4 C13 C14 -6.3(6) . . . . ? C3 C4 C13 C15 -68.1(6) . . . . ? C5 C4 C13 C15 112.1(5) . . . . ? C3 C4 C13 C16 45.4(5) . . . . ? C5 C4 C13 C16 -134.3(4) . . . . ? C14 C13 C16 C17 -60.1(6) . . . . ? C15 C13 C16 C17 -177.8(4) . . . . ? C4 C13 C16 C17 67.7(5) . . . . ? C13 C16 C17 C19 -48.8(7) . . . . ? C13 C16 C17 C18 -168.8(4) . . . . ? C13 C16 C17 C20 75.1(6) . . . . ? C22 N4 C21 C6 -176.0(3) . . . . ? C23 N4 C21 C6 -57.0(4) . . . . ? Mg N4 C21 C6 60.8(3) . . . . ? C5 C6 C21 N4 128.8(3) . . . . ? C1 C6 C21 N4 -50.5(4) . . . . ? C21 N4 C23 C24 157.5(3) . . . . ? C22 N4 C23 C24 -83.6(4) . . . . ? Mg N4 C23 C24 37.3(3) . . . . ? C25 N5 C24 C23 170.4(3) . . . . ? C26 N5 C24 C23 -70.9(4) . . . . ? Mg N5 C24 C23 51.7(3) . . . . ? N4 C23 C24 N5 -64.1(4) . . . . ? _diffrn_measured_fraction_theta_max 0.940 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.427 _refine_diff_density_min -0.322 _refine_diff_density_rms 0.077 # Attachment '- CCDC837490_complex 2.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 837490' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H43 N5 O Zn' _chemical_formula_sum 'C28 H43 N5 O Zn' _chemical_formula_weight 531.04 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 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 11.4457(2) _cell_length_b 18.0495(3) _cell_length_c 13.8545(2) _cell_angle_alpha 90.00 _cell_angle_beta 104.9120(10) _cell_angle_gamma 90.00 _cell_volume 2765.80(8) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 6057 _cell_measurement_theta_min 1.84 _cell_measurement_theta_max 28.29 _exptl_crystal_description columnar _exptl_crystal_colour yellow _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.275 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1136 _exptl_absorpt_coefficient_mu 0.917 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6831 _exptl_absorpt_correction_T_max 0.8747 _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.3333 _diffrn_reflns_number 26055 _diffrn_reflns_av_R_equivalents 0.0214 _diffrn_reflns_av_sigmaI/netI 0.0208 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 28.29 _reflns_number_total 6858 _reflns_number_gt 6055 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2008)' _computing_cell_refinement 'Bruker APEX2 (Bruker, 2008)' _computing_data_reduction 'Bruker APEX2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _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^)+(0.0745P)^2^+4.6039P] 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 6858 _refine_ls_number_parameters 325 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0551 _refine_ls_R_factor_gt 0.0491 _refine_ls_wR_factor_ref 0.1376 _refine_ls_wR_factor_gt 0.1328 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _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 Zn Zn 1.14743(2) 0.238535(15) 0.540018(19) 0.01617(10) Uani 1 1 d . . . O O 1.09339(14) 0.31024(9) 0.62400(12) 0.0172(3) Uani 1 1 d . . . N1 N 1.10510(17) 0.48186(11) 0.61696(14) 0.0172(4) Uani 1 1 d . . . N2 N 1.05383(16) 0.45180(10) 0.68336(13) 0.0143(3) Uani 1 1 d . . . N3 N 1.09473(17) 0.47210(11) 0.77874(14) 0.0170(4) Uani 1 1 d . . . N4 N 0.96783(17) 0.19653(11) 0.47842(14) 0.0180(4) Uani 1 1 d . . . N5 N 1.11575(19) 0.29918(12) 0.40174(15) 0.0215(4) Uani 1 1 d . . . C1 C 0.98247(19) 0.32928(12) 0.62012(15) 0.0142(4) Uani 1 1 d . . . C2 C 0.95614(19) 0.39977(12) 0.65298(15) 0.0141(4) Uani 1 1 d . . . C3 C 0.8422(2) 0.42124(12) 0.65995(16) 0.0157(4) Uani 1 1 d . . . H3B H 0.8314 0.4690 0.6851 0.019 Uiso 1 1 calc R . . C4 C 0.74332(19) 0.37360(12) 0.63045(16) 0.0157(4) Uani 1 1 d . . . C5 C 0.7667(2) 0.30450(13) 0.59367(16) 0.0162(4) Uani 1 1 d . . . H5A H 0.7011 0.2711 0.5718 0.019 Uiso 1 1 calc R . . C6 C 0.8807(2) 0.28184(12) 0.58735(16) 0.0148(4) Uani 1 1 d . . . C7 C 1.18924(19) 0.52725(12) 0.67432(17) 0.0163(4) Uani 1 1 d . . . C8 C 1.2724(2) 0.57532(14) 0.6466(2) 0.0230(5) Uani 1 1 d . . . H8A H 1.2758 0.5801 0.5791 0.028 Uiso 1 1 calc R . . C9 C 1.3477(2) 0.61467(14) 0.7219(2) 0.0273(5) Uani 1 1 d . . . H9A H 1.4048 0.6477 0.7061 0.033 Uiso 1 1 calc R . . C10 C 1.3430(2) 0.60761(14) 0.8232(2) 0.0282(5) Uani 1 1 d . . . H10A H 1.3976 0.6357 0.8730 0.034 Uiso 1 1 calc R . . C11 C 1.2625(2) 0.56168(14) 0.85118(19) 0.0236(5) Uani 1 1 d . . . H11A H 1.2599 0.5573 0.9189 0.028 Uiso 1 1 calc R . . C12 C 1.1831(2) 0.52110(12) 0.77423(17) 0.0170(4) Uani 1 1 d . . . C13 C 0.6172(2) 0.39367(13) 0.64227(17) 0.0166(4) Uani 1 1 d . . . C14 C 0.5208(2) 0.36782(17) 0.54881(18) 0.0265(5) Uani 1 1 d . . . H14A H 0.5399 0.3877 0.4889 0.040 Uiso 1 1 calc R . . H14B H 0.4411 0.3858 0.5522 0.040 Uiso 1 1 calc R . . H14C H 0.5200 0.3136 0.5460 0.040 Uiso 1 1 calc R . . C15 C 0.6054(2) 0.47781(14) 0.6506(2) 0.0284(6) Uani 1 1 d . . . H15A H 0.6266 0.5018 0.5939 0.043 Uiso 1 1 calc R . . H15B H 0.6602 0.4951 0.7130 0.043 Uiso 1 1 calc R . . H15C H 0.5220 0.4904 0.6500 0.043 Uiso 1 1 calc R . . C16 C 0.60577(19) 0.35146(13) 0.73760(16) 0.0159(4) Uani 1 1 d . . . H16A H 0.6007 0.2982 0.7200 0.019 Uiso 1 1 calc R . . H16B H 0.6838 0.3584 0.7880 0.019 Uiso 1 1 calc R . . C17 C 0.5057(2) 0.36582(13) 0.79257(17) 0.0181(4) Uani 1 1 d . . . C18 C 0.5299(2) 0.43715(16) 0.8545(2) 0.0300(6) Uani 1 1 d . . . H18A H 0.4756 0.4395 0.8987 0.045 Uiso 1 1 calc R . . H18B H 0.5158 0.4801 0.8097 0.045 Uiso 1 1 calc R . . H18C H 0.6140 0.4375 0.8947 0.045 Uiso 1 1 calc R . . C19 C 0.3777(2) 0.36747(15) 0.72461(19) 0.0225(5) Uani 1 1 d . . . H19A H 0.3194 0.3692 0.7654 0.034 Uiso 1 1 calc R . . H19B H 0.3637 0.3228 0.6829 0.034 Uiso 1 1 calc R . . H19C H 0.3677 0.4114 0.6818 0.034 Uiso 1 1 calc R . . C20 C 0.5137(2) 0.30081(16) 0.8660(2) 0.0289(6) Uani 1 1 d . . . H20A H 0.4612 0.3107 0.9103 0.043 Uiso 1 1 calc R . . H20B H 0.5974 0.2953 0.9059 0.043 Uiso 1 1 calc R . . H20C H 0.4876 0.2551 0.8285 0.043 Uiso 1 1 calc R . . C21 C 0.8966(2) 0.20388(12) 0.55356(17) 0.0166(4) Uani 1 1 d . . . H21A H 0.9364 0.1741 0.6129 0.020 Uiso 1 1 calc R . . H21B H 0.8155 0.1823 0.5252 0.020 Uiso 1 1 calc R . . C22 C 0.9694(2) 0.11695(16) 0.4525(2) 0.0297(6) Uani 1 1 d . . . H22A H 0.8867 0.1002 0.4219 0.044 Uiso 1 1 calc R . . H22B H 1.0035 0.0881 0.5132 0.044 Uiso 1 1 calc R . . H22C H 1.0191 0.1099 0.4052 0.044 Uiso 1 1 calc R . . C23 C 0.9162(2) 0.24194(17) 0.38793(19) 0.0274(6) Uani 1 1 d . . . H23A H 0.8803 0.2877 0.4073 0.033 Uiso 1 1 calc R . . H23B H 0.8512 0.2137 0.3415 0.033 Uiso 1 1 calc R . . C24 C 1.0136(3) 0.2624(2) 0.3353(3) 0.0444(8) Uani 1 1 d . . . H24A H 1.0420 0.2169 0.3086 0.053 Uiso 1 1 calc R . . H24B H 0.9783 0.2954 0.2782 0.053 Uiso 1 1 calc R . . C25 C 1.2226(3) 0.2919(2) 0.3561(3) 0.0493(9) Uani 1 1 d . . . H25A H 1.2043 0.3174 0.2915 0.074 Uiso 1 1 calc R . . H25B H 1.2381 0.2394 0.3464 0.074 Uiso 1 1 calc R . . H25C H 1.2944 0.3142 0.4010 0.074 Uiso 1 1 calc R . . C26 C 1.1033(5) 0.37833(18) 0.4139(2) 0.0544(11) Uani 1 1 d . . . H26A H 1.0863 0.4025 0.3485 0.082 Uiso 1 1 calc R . . H26B H 1.1785 0.3982 0.4569 0.082 Uiso 1 1 calc R . . H26C H 1.0366 0.3878 0.4447 0.082 Uiso 1 1 calc R . . C27 C 1.2965(2) 0.17773(15) 0.5786(2) 0.0244(5) Uani 1 1 d . . . H27A H 1.3634 0.2069 0.5643 0.029 Uiso 1 1 calc R . . H27B H 1.3163 0.1701 0.6518 0.029 Uiso 1 1 calc R . . C28 C 1.2945(3) 0.10232(17) 0.5293(3) 0.0383(7) Uani 1 1 d . . . H28A H 1.3759 0.0809 0.5478 0.057 Uiso 1 1 calc R . . H28B H 1.2679 0.1080 0.4566 0.057 Uiso 1 1 calc R . . H28C H 1.2386 0.0695 0.5518 0.057 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn 0.01248(14) 0.01898(15) 0.01712(15) -0.00328(9) 0.00394(10) 0.00220(9) O 0.0124(7) 0.0210(8) 0.0178(7) -0.0050(6) 0.0030(6) 0.0012(6) N1 0.0167(9) 0.0190(9) 0.0178(9) 0.0023(7) 0.0077(7) -0.0002(7) N2 0.0144(8) 0.0154(9) 0.0139(8) -0.0008(7) 0.0049(6) -0.0008(7) N3 0.0188(9) 0.0171(9) 0.0158(9) -0.0036(7) 0.0058(7) -0.0017(7) N4 0.0161(9) 0.0230(10) 0.0164(9) -0.0049(7) 0.0067(7) -0.0010(7) N5 0.0229(10) 0.0237(10) 0.0181(9) -0.0029(8) 0.0054(8) 0.0000(8) C1 0.0145(9) 0.0177(10) 0.0110(9) 0.0006(7) 0.0043(7) 0.0003(8) C2 0.0141(9) 0.0147(10) 0.0135(9) 0.0002(7) 0.0036(7) -0.0027(8) C3 0.0174(10) 0.0150(10) 0.0160(9) 0.0013(8) 0.0066(8) 0.0013(8) C4 0.0141(10) 0.0181(10) 0.0163(9) 0.0026(8) 0.0062(8) 0.0016(8) C5 0.0135(10) 0.0190(10) 0.0165(10) 0.0013(8) 0.0043(8) -0.0019(8) C6 0.0163(10) 0.0145(9) 0.0143(9) -0.0005(8) 0.0054(8) 0.0000(8) C7 0.0134(9) 0.0145(10) 0.0219(10) 0.0020(8) 0.0060(8) 0.0015(8) C8 0.0200(11) 0.0209(11) 0.0309(12) 0.0051(9) 0.0116(9) -0.0005(9) C9 0.0204(12) 0.0168(11) 0.0465(15) 0.0009(10) 0.0118(11) -0.0038(9) C10 0.0222(12) 0.0193(12) 0.0411(15) -0.0087(10) 0.0047(11) -0.0033(9) C11 0.0246(12) 0.0201(11) 0.0254(12) -0.0070(9) 0.0050(9) -0.0016(9) C12 0.0170(10) 0.0142(10) 0.0201(10) -0.0019(8) 0.0055(8) 0.0016(8) C13 0.0140(10) 0.0178(10) 0.0189(10) 0.0026(8) 0.0059(8) 0.0025(8) C14 0.0150(11) 0.0455(16) 0.0183(11) 0.0031(10) 0.0030(8) 0.0048(10) C15 0.0230(12) 0.0184(12) 0.0481(16) 0.0091(11) 0.0173(11) 0.0069(9) C16 0.0124(9) 0.0182(10) 0.0179(10) 0.0018(8) 0.0052(8) 0.0027(8) C17 0.0165(10) 0.0200(11) 0.0186(10) 0.0006(8) 0.0061(8) 0.0027(8) C18 0.0275(13) 0.0331(14) 0.0327(13) -0.0145(11) 0.0135(11) -0.0037(11) C19 0.0130(10) 0.0276(12) 0.0275(12) 0.0001(10) 0.0065(9) 0.0025(9) C20 0.0267(13) 0.0354(15) 0.0296(13) 0.0120(11) 0.0161(10) 0.0094(11) C21 0.0158(10) 0.0168(10) 0.0193(10) -0.0028(8) 0.0084(8) -0.0018(8) C22 0.0252(12) 0.0290(14) 0.0371(14) -0.0173(11) 0.0122(11) -0.0029(10) C23 0.0175(11) 0.0472(16) 0.0169(11) 0.0030(10) 0.0032(9) 0.0025(10) C24 0.0453(19) 0.057(2) 0.0307(16) -0.0060(14) 0.0105(14) -0.0065(16) C25 0.0457(19) 0.064(2) 0.0453(19) -0.0044(17) 0.0244(16) -0.0013(17) C26 0.112(3) 0.0260(15) 0.0254(14) 0.0013(12) 0.0172(18) -0.0035(18) C27 0.0191(11) 0.0261(12) 0.0285(12) -0.0007(10) 0.0066(9) 0.0045(9) C28 0.0340(15) 0.0295(15) 0.0511(18) -0.0007(13) 0.0103(13) 0.0076(12) _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 Zn O 1.9447(16) . ? Zn C27 1.983(2) . ? Zn N4 2.1507(19) . ? Zn N5 2.155(2) . ? O C1 1.303(3) . ? N1 N2 1.328(3) . ? N1 C7 1.355(3) . ? N2 N3 1.335(3) . ? N2 C2 1.438(3) . ? N3 C12 1.357(3) . ? N4 C22 1.482(3) . ? N4 C21 1.485(3) . ? N4 C23 1.487(3) . ? N5 C24 1.450(4) . ? N5 C26 1.450(4) . ? N5 C25 1.520(4) . ? C1 C2 1.410(3) . ? C1 C6 1.422(3) . ? C2 C3 1.387(3) . ? C3 C4 1.397(3) . ? C3 H3B 0.9500 . ? C4 C5 1.399(3) . ? C4 C13 1.538(3) . ? C5 C6 1.391(3) . ? C5 H5A 0.9500 . ? C6 C21 1.509(3) . ? C7 C12 1.408(3) . ? C7 C8 1.412(3) . ? C8 C9 1.369(4) . ? C8 H8A 0.9500 . ? C9 C10 1.424(4) . ? C9 H9A 0.9500 . ? C10 C11 1.368(4) . ? C10 H10A 0.9500 . ? C11 C12 1.414(3) . ? C11 H11A 0.9500 . ? C13 C15 1.532(3) . ? C13 C14 1.542(3) . ? C13 C16 1.559(3) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.552(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C19 1.525(3) . ? C17 C18 1.532(3) . ? C17 C20 1.540(3) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.526(4) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.520(4) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 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 O Zn C27 126.22(9) . . ? O Zn N4 93.06(7) . . ? C27 Zn N4 125.46(10) . . ? O Zn N5 100.79(7) . . ? C27 Zn N5 117.22(10) . . ? N4 Zn N5 84.34(8) . . ? C1 O Zn 127.40(14) . . ? N2 N1 C7 102.41(18) . . ? N1 N2 N3 117.96(18) . . ? N1 N2 C2 120.87(18) . . ? N3 N2 C2 121.16(18) . . ? N2 N3 C12 102.06(18) . . ? C22 N4 C21 107.45(19) . . ? C22 N4 C23 110.9(2) . . ? C21 N4 C23 111.77(19) . . ? C22 N4 Zn 111.58(15) . . ? C21 N4 Zn 109.38(13) . . ? C23 N4 Zn 105.80(15) . . ? C24 N5 C26 116.0(3) . . ? C24 N5 C25 107.5(2) . . ? C26 N5 C25 104.3(3) . . ? C24 N5 Zn 104.81(19) . . ? C26 N5 Zn 113.33(17) . . ? C25 N5 Zn 110.89(19) . . ? O C1 C2 120.77(19) . . ? O C1 C6 124.3(2) . . ? C2 C1 C6 114.88(19) . . ? C3 C2 C1 123.9(2) . . ? C3 C2 N2 118.11(19) . . ? C1 C2 N2 117.99(19) . . ? C2 C3 C4 120.9(2) . . ? C2 C3 H3B 119.6 . . ? C4 C3 H3B 119.6 . . ? C3 C4 C5 116.0(2) . . ? C3 C4 C13 122.4(2) . . ? C5 C4 C13 121.5(2) . . ? C6 C5 C4 123.8(2) . . ? C6 C5 H5A 118.1 . . ? C4 C5 H5A 118.1 . . ? C5 C6 C1 120.5(2) . . ? C5 C6 C21 118.89(19) . . ? C1 C6 C21 120.44(19) . . ? N1 C7 C12 108.73(19) . . ? N1 C7 C8 129.7(2) . . ? C12 C7 C8 121.5(2) . . ? C9 C8 C7 116.6(2) . . ? C9 C8 H8A 121.7 . . ? C7 C8 H8A 121.7 . . ? C8 C9 C10 121.9(2) . . ? C8 C9 H9A 119.1 . . ? C10 C9 H9A 119.1 . . ? C11 C10 C9 122.2(2) . . ? C11 C10 H10A 118.9 . . ? C9 C10 H10A 118.9 . . ? C10 C11 C12 116.7(2) . . ? C10 C11 H11A 121.7 . . ? C12 C11 H11A 121.7 . . ? N3 C12 C7 108.84(19) . . ? N3 C12 C11 130.1(2) . . ? C7 C12 C11 121.0(2) . . ? C15 C13 C4 110.16(19) . . ? C15 C13 C14 107.8(2) . . ? C4 C13 C14 109.14(18) . . ? C15 C13 C16 113.1(2) . . ? C4 C13 C16 105.10(17) . . ? C14 C13 C16 111.46(19) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C13 124.57(18) . . ? C17 C16 H16A 106.2 . . ? C13 C16 H16A 106.2 . . ? C17 C16 H16B 106.2 . . ? C13 C16 H16B 106.2 . . ? H16A C16 H16B 106.4 . . ? C19 C17 C18 109.6(2) . . ? C19 C17 C20 107.9(2) . . ? C18 C17 C20 107.4(2) . . ? C19 C17 C16 114.44(19) . . ? C18 C17 C16 111.4(2) . . ? C20 C17 C16 105.72(18) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N4 C21 C6 115.63(18) . . ? N4 C21 H21A 108.4 . . ? C6 C21 H21A 108.4 . . ? N4 C21 H21B 108.4 . . ? C6 C21 H21B 108.4 . . ? H21A C21 H21B 107.4 . . ? N4 C22 H22A 109.5 . . ? N4 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? N4 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N4 C23 C24 110.8(2) . . ? N4 C23 H23A 109.5 . . ? C24 C23 H23A 109.5 . . ? N4 C23 H23B 109.5 . . ? C24 C23 H23B 109.5 . . ? H23A C23 H23B 108.1 . . ? N5 C24 C23 112.1(3) . . ? N5 C24 H24A 109.2 . . ? C23 C24 H24A 109.2 . . ? N5 C24 H24B 109.2 . . ? C23 C24 H24B 109.2 . . ? H24A C24 H24B 107.9 . . ? N5 C25 H25A 109.5 . . ? N5 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? N5 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N5 C26 H26A 109.5 . . ? N5 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? N5 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 Zn 117.51(19) . . ? C28 C27 H27A 107.9 . . ? Zn C27 H27A 107.9 . . ? C28 C27 H27B 107.9 . . ? Zn C27 H27B 107.9 . . ? H27A C27 H27B 107.2 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 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 C27 Zn O C1 -150.87(18) . . . . ? N4 Zn O C1 -11.46(19) . . . . ? N5 Zn O C1 73.35(19) . . . . ? C7 N1 N2 N3 -0.1(3) . . . . ? C7 N1 N2 C2 179.05(19) . . . . ? N1 N2 N3 C12 0.0(3) . . . . ? C2 N2 N3 C12 -179.20(19) . . . . ? O Zn N4 C22 -149.03(17) . . . . ? C27 Zn N4 C22 -9.2(2) . . . . ? N5 Zn N4 C22 110.42(17) . . . . ? O Zn N4 C21 -30.28(15) . . . . ? C27 Zn N4 C21 109.59(16) . . . . ? N5 Zn N4 C21 -130.83(15) . . . . ? O Zn N4 C23 90.26(15) . . . . ? C27 Zn N4 C23 -129.87(17) . . . . ? N5 Zn N4 C23 -10.29(15) . . . . ? O Zn N5 C24 -108.95(19) . . . . ? C27 Zn N5 C24 110.3(2) . . . . ? N4 Zn N5 C24 -16.90(19) . . . . ? O Zn N5 C26 18.4(3) . . . . ? C27 Zn N5 C26 -122.3(3) . . . . ? N4 Zn N5 C26 110.5(3) . . . . ? O Zn N5 C25 135.4(2) . . . . ? C27 Zn N5 C25 -5.4(2) . . . . ? N4 Zn N5 C25 -132.6(2) . . . . ? Zn O C1 C2 -153.42(16) . . . . ? Zn O C1 C6 29.1(3) . . . . ? O C1 C2 C3 -173.6(2) . . . . ? C6 C1 C2 C3 4.1(3) . . . . ? O C1 C2 N2 4.8(3) . . . . ? C6 C1 C2 N2 -177.50(18) . . . . ? N1 N2 C2 C3 -112.0(2) . . . . ? N3 N2 C2 C3 67.2(3) . . . . ? N1 N2 C2 C1 69.5(3) . . . . ? N3 N2 C2 C1 -111.3(2) . . . . ? C1 C2 C3 C4 -2.4(3) . . . . ? N2 C2 C3 C4 179.19(19) . . . . ? C2 C3 C4 C5 -0.4(3) . . . . ? C2 C3 C4 C13 176.6(2) . . . . ? C3 C4 C5 C6 1.2(3) . . . . ? C13 C4 C5 C6 -175.8(2) . . . . ? C4 C5 C6 C1 0.7(3) . . . . ? C4 C5 C6 C21 175.5(2) . . . . ? O C1 C6 C5 174.4(2) . . . . ? C2 C1 C6 C5 -3.2(3) . . . . ? O C1 C6 C21 -0.3(3) . . . . ? C2 C1 C6 C21 -177.89(19) . . . . ? N2 N1 C7 C12 0.2(2) . . . . ? N2 N1 C7 C8 -179.1(2) . . . . ? N1 C7 C8 C9 -179.8(2) . . . . ? C12 C7 C8 C9 1.0(3) . . . . ? C7 C8 C9 C10 0.1(4) . . . . ? C8 C9 C10 C11 -0.6(4) . . . . ? C9 C10 C11 C12 0.0(4) . . . . ? N2 N3 C12 C7 0.2(2) . . . . ? N2 N3 C12 C11 -179.0(2) . . . . ? N1 C7 C12 N3 -0.3(3) . . . . ? C8 C7 C12 N3 179.1(2) . . . . ? N1 C7 C12 C11 179.0(2) . . . . ? C8 C7 C12 C11 -1.6(3) . . . . ? C10 C11 C12 N3 -179.8(2) . . . . ? C10 C11 C12 C7 1.1(3) . . . . ? C3 C4 C13 C15 21.5(3) . . . . ? C5 C4 C13 C15 -161.7(2) . . . . ? C3 C4 C13 C14 139.6(2) . . . . ? C5 C4 C13 C14 -43.5(3) . . . . ? C3 C4 C13 C16 -100.7(2) . . . . ? C5 C4 C13 C16 76.1(2) . . . . ? C15 C13 C16 C17 47.1(3) . . . . ? C4 C13 C16 C17 167.3(2) . . . . ? C14 C13 C16 C17 -74.6(3) . . . . ? C13 C16 C17 C19 49.1(3) . . . . ? C13 C16 C17 C18 -76.0(3) . . . . ? C13 C16 C17 C20 167.7(2) . . . . ? C22 N4 C21 C6 -178.05(19) . . . . ? C23 N4 C21 C6 -56.1(3) . . . . ? Zn N4 C21 C6 60.7(2) . . . . ? C5 C6 C21 N4 134.7(2) . . . . ? C1 C6 C21 N4 -50.5(3) . . . . ? C22 N4 C23 C24 -85.8(3) . . . . ? C21 N4 C23 C24 154.3(2) . . . . ? Zn N4 C23 C24 35.4(3) . . . . ? C26 N5 C24 C23 -83.9(4) . . . . ? C25 N5 C24 C23 159.9(3) . . . . ? Zn N5 C24 C23 41.8(3) . . . . ? N4 C23 C24 N5 -55.0(4) . . . . ? O Zn C27 C28 150.3(2) . . . . ? N4 Zn C27 C28 23.2(3) . . . . ? N5 Zn C27 C28 -80.1(2) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.957 _refine_diff_density_min -0.850 _refine_diff_density_rms 0.095 # Attachment '- CCDC837491_complex 3.cif' data_3 _database_code_depnum_ccdc_archive 'CCDC 837491' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C52 H76 N10 O2 Zn' _chemical_formula_sum 'C52 H76 N10 O2 Zn' _chemical_formula_weight 938.60 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 2/c' _symmetry_space_group_name_Hall '-C 2yc' 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 23.1996(4) _cell_length_b 8.3354(2) _cell_length_c 27.7046(5) _cell_angle_alpha 90.00 _cell_angle_beta 105.7270(10) _cell_angle_gamma 90.00 _cell_volume 5156.90(18) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9914 _cell_measurement_theta_min 2.61 _cell_measurement_theta_max 28.37 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.209 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2016 _exptl_absorpt_coefficient_mu 0.525 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8584 _exptl_absorpt_correction_T_max 0.9254 _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.3333 _diffrn_reflns_number 23426 _diffrn_reflns_av_R_equivalents 0.0324 _diffrn_reflns_av_sigmaI/netI 0.0288 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 28.37 _reflns_number_total 6389 _reflns_number_gt 5620 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2008)' _computing_cell_refinement 'Bruker APEX2 (Bruker, 2008)' _computing_data_reduction 'Bruker APEX2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _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^)+(0.0464P)^2^+5.0775P] 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 6389 _refine_ls_number_parameters 302 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0438 _refine_ls_R_factor_gt 0.0373 _refine_ls_wR_factor_ref 0.0982 _refine_ls_wR_factor_gt 0.0948 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _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 Zn Zn 0.5000 0.75462(3) 0.2500 0.01836(7) Uani 1 2 d S . . O O 0.42257(5) 0.77034(11) 0.19996(4) 0.0208(2) Uani 1 1 d . . . N1 N 0.33985(6) 0.48501(15) 0.11964(5) 0.0238(3) Uani 1 1 d . . . N2 N 0.32793(5) 0.63208(15) 0.13339(4) 0.0213(2) Uani 1 1 d . . . N3 N 0.29268(6) 0.64403(17) 0.16412(5) 0.0267(3) Uani 1 1 d . . . N4 N 0.53912(5) 0.92571(14) 0.19894(4) 0.0201(2) Uani 1 1 d . . . N5 N 0.54190(5) 0.57293(14) 0.20699(5) 0.0227(2) Uani 1 1 d . . . C1 C 0.40733(6) 0.83084(16) 0.15466(5) 0.0196(3) Uani 1 1 d . . . C2 C 0.35720(6) 0.76845(16) 0.11874(5) 0.0209(3) Uani 1 1 d . . . C3 C 0.33877(6) 0.81971(19) 0.06959(5) 0.0239(3) Uani 1 1 d . . . H3B H 0.3042 0.7736 0.0474 0.029 Uiso 1 1 calc R . . C4 C 0.37041(7) 0.93862(18) 0.05213(5) 0.0243(3) Uani 1 1 d . . . C5 C 0.41926(7) 1.00424(17) 0.08721(5) 0.0228(3) Uani 1 1 d . . . H5A H 0.4412 1.0869 0.0765 0.027 Uiso 1 1 calc R . . C6 C 0.43805(6) 0.95568(16) 0.13730(5) 0.0206(3) Uani 1 1 d . . . C7 C 0.30900(6) 0.38961(19) 0.14345(5) 0.0241(3) Uani 1 1 d . . . C8 C 0.30510(8) 0.2209(2) 0.14449(6) 0.0313(3) Uani 1 1 d . . . H8A H 0.3244 0.1546 0.1257 0.038 Uiso 1 1 calc R . . C9 C 0.27204(7) 0.1575(2) 0.17411(7) 0.0365(4) Uani 1 1 d . . . H9A H 0.2685 0.0443 0.1761 0.044 Uiso 1 1 calc R . . C10 C 0.24297(8) 0.2564(2) 0.20187(8) 0.0409(4) Uani 1 1 d . . . H10A H 0.2209 0.2069 0.2221 0.049 Uiso 1 1 calc R . . C11 C 0.24547(8) 0.4198(2) 0.20073(7) 0.0377(4) Uani 1 1 d . . . H11A H 0.2251 0.4845 0.2191 0.045 Uiso 1 1 calc R . . C12 C 0.27986(6) 0.4885(2) 0.17084(6) 0.0258(3) Uani 1 1 d . . . C13 C 0.35088(8) 0.9928(2) -0.00284(6) 0.0312(3) Uani 1 1 d . . . C14 C 0.39658(10) 1.1057(2) -0.01578(7) 0.0441(5) Uani 1 1 d . . . H14A H 0.4362 1.0550 -0.0065 0.066 Uiso 1 1 calc R . . H14B H 0.3982 1.2064 0.0028 0.066 Uiso 1 1 calc R . . H14C H 0.3847 1.1279 -0.0519 0.066 Uiso 1 1 calc R . . C15 C 0.29245(10) 1.0883(3) -0.00985(8) 0.0584(6) Uani 1 1 d . . . H15A H 0.2994 1.1789 0.0136 0.088 Uiso 1 1 calc R . . H15B H 0.2615 1.0184 -0.0032 0.088 Uiso 1 1 calc R . . H15C H 0.2792 1.1286 -0.0443 0.088 Uiso 1 1 calc R . . C16 C 0.33565(8) 0.8481(2) -0.03913(6) 0.0370(4) Uani 1 1 d . . . H16A H 0.3044 0.7856 -0.0292 0.044 Uiso 1 1 calc R . . H16B H 0.3165 0.8927 -0.0728 0.044 Uiso 1 1 calc R . . C17 C 0.38274(11) 0.7262(2) -0.04597(8) 0.0465(5) Uani 1 1 d . . . C18 C 0.42383(12) 0.6647(4) 0.00252(10) 0.0708(8) Uani 1 1 d . . . H18A H 0.4515 0.5856 -0.0049 0.106 Uiso 1 1 calc R . . H18B H 0.4000 0.6144 0.0226 0.106 Uiso 1 1 calc R . . H18C H 0.4467 0.7544 0.0213 0.106 Uiso 1 1 calc R . . C19 C 0.42037(16) 0.7958(4) -0.07874(13) 0.0891(11) Uani 1 1 d . . . H19A H 0.4470 0.7125 -0.0855 0.134 Uiso 1 1 calc R . . H19B H 0.4444 0.8856 -0.0612 0.134 Uiso 1 1 calc R . . H19C H 0.3938 0.8338 -0.1105 0.134 Uiso 1 1 calc R . . C20 C 0.34773(15) 0.5839(3) -0.07478(10) 0.0783(9) Uani 1 1 d . . . H20A H 0.3758 0.5044 -0.0812 0.117 Uiso 1 1 calc R . . H20B H 0.3215 0.6217 -0.1067 0.117 Uiso 1 1 calc R . . H20C H 0.3235 0.5348 -0.0548 0.117 Uiso 1 1 calc R . . C21 C 0.49181(6) 1.03711(16) 0.17155(5) 0.0212(3) Uani 1 1 d . . . H21A H 0.5093 1.1111 0.1514 0.025 Uiso 1 1 calc R . . H21B H 0.4783 1.1025 0.1963 0.025 Uiso 1 1 calc R . . C22 C 0.59046(7) 1.01947(17) 0.22860(6) 0.0246(3) Uani 1 1 d . . . H22A H 0.6059 1.0877 0.2061 0.037 Uiso 1 1 calc R . . H22B H 0.6220 0.9463 0.2466 0.037 Uiso 1 1 calc R . . H22C H 0.5775 1.0868 0.2527 0.037 Uiso 1 1 calc R . . C23 C 0.56001(7) 0.82121(17) 0.16412(5) 0.0233(3) Uani 1 1 d . . . H23A H 0.5905 0.8784 0.1516 0.028 Uiso 1 1 calc R . . H23B H 0.5260 0.7941 0.1350 0.028 Uiso 1 1 calc R . . C24 C 0.58674(7) 0.66902(17) 0.19074(6) 0.0245(3) Uani 1 1 d . . . H24A H 0.6036 0.6039 0.1679 0.029 Uiso 1 1 calc R . . H24B H 0.6199 0.6972 0.2204 0.029 Uiso 1 1 calc R . . C25 C 0.57512(7) 0.44532(18) 0.23979(7) 0.0302(3) Uani 1 1 d . . . H25A H 0.6004 0.3877 0.2224 0.045 Uiso 1 1 calc R . . H25B H 0.5467 0.3703 0.2481 0.045 Uiso 1 1 calc R . . H25C H 0.6003 0.4931 0.2707 0.045 Uiso 1 1 calc R . . C26 C 0.49920(7) 0.49960(19) 0.16310(6) 0.0286(3) Uani 1 1 d . . . H26A H 0.5212 0.4344 0.1446 0.043 Uiso 1 1 calc R . . H26B H 0.4771 0.5843 0.1412 0.043 Uiso 1 1 calc R . . H26C H 0.4710 0.4315 0.1744 0.043 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn 0.02254(12) 0.01549(11) 0.01763(12) 0.000 0.00644(9) 0.000 O 0.0249(5) 0.0208(5) 0.0170(5) 0.0019(4) 0.0061(4) -0.0019(4) N1 0.0258(6) 0.0254(6) 0.0227(6) -0.0024(5) 0.0104(5) -0.0018(5) N2 0.0207(6) 0.0262(6) 0.0191(6) -0.0032(5) 0.0091(5) -0.0024(5) N3 0.0233(6) 0.0344(7) 0.0267(6) -0.0038(5) 0.0143(5) -0.0013(5) N4 0.0239(6) 0.0175(5) 0.0197(6) -0.0019(4) 0.0075(5) -0.0012(4) N5 0.0255(6) 0.0177(6) 0.0256(6) -0.0030(5) 0.0081(5) 0.0000(5) C1 0.0239(7) 0.0180(6) 0.0184(6) -0.0007(5) 0.0085(5) 0.0025(5) C2 0.0216(7) 0.0221(7) 0.0214(7) -0.0012(5) 0.0099(5) -0.0001(5) C3 0.0210(7) 0.0307(8) 0.0198(7) -0.0026(6) 0.0052(5) 0.0033(6) C4 0.0278(7) 0.0276(7) 0.0187(7) 0.0027(6) 0.0084(6) 0.0081(6) C5 0.0281(7) 0.0202(6) 0.0224(7) 0.0041(5) 0.0107(6) 0.0039(5) C6 0.0248(7) 0.0184(6) 0.0198(7) 0.0006(5) 0.0080(6) 0.0023(5) C7 0.0200(7) 0.0306(8) 0.0214(7) -0.0004(6) 0.0052(6) -0.0038(6) C8 0.0299(8) 0.0306(8) 0.0327(9) 0.0007(6) 0.0072(7) -0.0045(6) C9 0.0288(8) 0.0364(9) 0.0407(10) 0.0090(7) 0.0035(7) -0.0101(7) C10 0.0276(8) 0.0542(12) 0.0437(10) 0.0114(8) 0.0142(8) -0.0103(8) C11 0.0282(8) 0.0525(11) 0.0387(9) 0.0021(8) 0.0198(7) -0.0054(8) C12 0.0183(6) 0.0356(8) 0.0250(7) -0.0004(6) 0.0086(6) -0.0029(6) C13 0.0346(8) 0.0385(9) 0.0189(7) 0.0062(6) 0.0047(6) 0.0070(7) C14 0.0664(13) 0.0391(10) 0.0248(8) 0.0110(7) 0.0090(8) -0.0055(9) C15 0.0564(13) 0.0793(16) 0.0359(10) 0.0167(11) 0.0065(9) 0.0366(12) C16 0.0417(9) 0.0501(11) 0.0199(8) -0.0001(7) 0.0098(7) -0.0085(8) C17 0.0661(13) 0.0486(11) 0.0376(10) -0.0101(8) 0.0358(10) -0.0108(10) C18 0.0717(16) 0.0815(18) 0.0659(16) -0.0122(14) 0.0300(13) 0.0391(14) C19 0.130(3) 0.0736(17) 0.103(2) -0.0236(16) 0.100(2) -0.0233(18) C20 0.130(3) 0.0575(15) 0.0590(15) -0.0216(12) 0.0447(17) -0.0280(16) C21 0.0281(7) 0.0145(6) 0.0224(7) 0.0004(5) 0.0094(6) -0.0003(5) C22 0.0286(7) 0.0208(7) 0.0262(7) -0.0024(6) 0.0106(6) -0.0050(6) C23 0.0284(7) 0.0222(7) 0.0223(7) -0.0027(5) 0.0119(6) -0.0014(6) C24 0.0260(7) 0.0214(7) 0.0287(8) -0.0042(6) 0.0121(6) 0.0002(6) C25 0.0327(8) 0.0200(7) 0.0391(9) 0.0015(6) 0.0120(7) 0.0053(6) C26 0.0330(8) 0.0234(7) 0.0306(8) -0.0097(6) 0.0107(7) -0.0029(6) _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 Zn O 1.9535(10) . ? Zn O 1.9535(10) 2_655 ? Zn N5 2.2992(12) 2_655 ? Zn N5 2.2993(12) . ? Zn N4 2.3569(12) . ? Zn N4 2.3570(12) 2_655 ? O C1 1.3090(16) . ? N1 N2 1.3347(17) . ? N1 C7 1.3549(18) . ? N2 N3 1.3344(16) . ? N2 C2 1.4378(18) . ? N3 C12 1.354(2) . ? N4 C22 1.4744(18) . ? N4 C21 1.4802(18) . ? N4 C23 1.4755(17) . ? N5 C24 1.4765(18) . ? N5 C25 1.4736(19) . ? N5 C26 1.4765(19) . ? C1 C2 1.409(2) . ? C1 C6 1.4170(19) . ? C2 C3 1.380(2) . ? C3 C4 1.396(2) . ? C3 H3B 0.9500 . ? C4 C5 1.389(2) . ? C4 C13 1.534(2) . ? C5 C6 1.3971(19) . ? C5 H5A 0.9500 . ? C6 C21 1.508(2) . ? C7 C12 1.411(2) . ? C7 C8 1.410(2) . ? C8 C9 1.372(2) . ? C8 H8A 0.9500 . ? C9 C10 1.417(3) . ? C9 H9A 0.9500 . ? C10 C11 1.364(3) . ? C10 H10A 0.9500 . ? C11 C12 1.417(2) . ? C11 H11A 0.9500 . ? C13 C14 1.531(3) . ? C13 C16 1.549(2) . ? C13 C15 1.539(3) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.541(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.511(3) . ? C17 C19 1.534(3) . ? C17 C20 1.533(3) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.513(2) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 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 O Zn O 172.30(6) . 2_655 ? O Zn N5 88.59(4) . 2_655 ? O Zn N5 96.49(4) 2_655 2_655 ? O Zn N5 96.49(4) . . ? O Zn N5 88.59(4) 2_655 . ? N5 Zn N5 97.60(6) 2_655 . ? O Zn N4 87.88(4) . . ? O Zn N4 87.47(4) 2_655 . ? N5 Zn N4 174.46(4) 2_655 . ? N5 Zn N4 78.57(4) . . ? O Zn N4 87.46(4) . 2_655 ? O Zn N4 87.88(4) 2_655 2_655 ? N5 Zn N4 78.57(4) 2_655 2_655 ? N5 Zn N4 174.46(4) . 2_655 ? N4 Zn N4 105.53(6) . 2_655 ? C1 O Zn 131.58(9) . . ? N2 N1 C7 102.85(11) . . ? N3 N2 N1 117.45(12) . . ? N3 N2 C2 122.61(12) . . ? N1 N2 C2 119.69(11) . . ? N2 N3 C12 102.22(12) . . ? C22 N4 C21 109.14(11) . . ? C22 N4 C23 108.56(11) . . ? C21 N4 C23 111.37(11) . . ? C22 N4 Zn 111.75(9) . . ? C21 N4 Zn 109.55(8) . . ? C23 N4 Zn 106.45(8) . . ? C24 N5 C25 106.60(11) . . ? C24 N5 C26 110.15(12) . . ? C25 N5 C26 109.33(12) . . ? C24 N5 Zn 103.44(8) . . ? C25 N5 Zn 112.32(9) . . ? C26 N5 Zn 114.58(9) . . ? O C1 C2 119.45(12) . . ? O C1 C6 125.33(13) . . ? C2 C1 C6 115.22(12) . . ? C3 C2 C1 123.93(13) . . ? C3 C2 N2 118.67(13) . . ? C1 C2 N2 117.05(12) . . ? C2 C3 C4 120.70(14) . . ? C2 C3 H3B 119.6 . . ? C4 C3 H3B 119.6 . . ? C5 C4 C3 116.30(13) . . ? C5 C4 C13 122.94(14) . . ? C3 C4 C13 120.75(14) . . ? C4 C5 C6 123.81(14) . . ? C4 C5 H5A 118.1 . . ? C6 C5 H5A 118.1 . . ? C5 C6 C1 119.98(13) . . ? C5 C6 C21 118.47(12) . . ? C1 C6 C21 121.54(12) . . ? N1 C7 C12 108.19(13) . . ? N1 C7 C8 129.84(14) . . ? C12 C7 C8 121.94(14) . . ? C9 C8 C7 116.47(16) . . ? C9 C8 H8A 121.8 . . ? C7 C8 H8A 121.8 . . ? C8 C9 C10 121.75(17) . . ? C8 C9 H9A 119.1 . . ? C10 C9 H9A 119.1 . . ? C11 C10 C9 122.62(16) . . ? C11 C10 H10A 118.7 . . ? C9 C10 H10A 118.7 . . ? C10 C11 C12 116.82(17) . . ? C10 C11 H11A 121.6 . . ? C12 C11 H11A 121.6 . . ? N3 C12 C7 109.28(12) . . ? N3 C12 C11 130.30(15) . . ? C7 C12 C11 120.38(16) . . ? C4 C13 C14 112.11(14) . . ? C4 C13 C16 111.67(14) . . ? C14 C13 C16 112.16(14) . . ? C4 C13 C15 106.90(13) . . ? C14 C13 C15 107.14(16) . . ? C16 C13 C15 106.45(16) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C13 123.30(16) . . ? C17 C16 H16A 106.5 . . ? C13 C16 H16A 106.5 . . ? C17 C16 H16B 106.5 . . ? C13 C16 H16B 106.5 . . ? H16A C16 H16B 106.5 . . ? C18 C17 C19 109.4(2) . . ? C18 C17 C20 108.6(2) . . ? C19 C17 C20 106.90(19) . . ? C18 C17 C16 114.30(15) . . ? C19 C17 C16 111.1(2) . . ? C20 C17 C16 106.3(2) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N4 C21 C6 114.33(11) . . ? N4 C21 H21A 108.7 . . ? C6 C21 H21A 108.7 . . ? N4 C21 H21B 108.7 . . ? C6 C21 H21B 108.7 . . ? H21A C21 H21B 107.6 . . ? N4 C22 H22A 109.5 . . ? N4 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? N4 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N4 C23 C24 109.89(12) . . ? N4 C23 H23A 109.7 . . ? C24 C23 H23A 109.7 . . ? N4 C23 H23B 109.7 . . ? C24 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? N5 C24 C23 111.95(12) . . ? N5 C24 H24A 109.2 . . ? C23 C24 H24A 109.2 . . ? N5 C24 H24B 109.2 . . ? C23 C24 H24B 109.2 . . ? H24A C24 H24B 107.9 . . ? N5 C25 H25A 109.5 . . ? N5 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? N5 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N5 C26 H26A 109.5 . . ? N5 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? N5 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 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 O Zn O C1 62.87(11) 2_655 . . . ? N5 Zn O C1 -165.70(12) 2_655 . . . ? N5 Zn O C1 -68.21(12) . . . . ? N4 Zn O C1 10.03(12) . . . . ? N4 Zn O C1 115.68(12) 2_655 . . . ? C7 N1 N2 N3 0.42(17) . . . . ? C7 N1 N2 C2 174.82(12) . . . . ? N1 N2 N3 C12 -0.49(17) . . . . ? C2 N2 N3 C12 -174.72(13) . . . . ? O Zn N4 C22 152.35(9) . . . . ? O Zn N4 C22 -21.52(9) 2_655 . . . ? N5 Zn N4 C22 -157.2(4) 2_655 . . . ? N5 Zn N4 C22 -110.60(9) . . . . ? N4 Zn N4 C22 65.57(8) 2_655 . . . ? O Zn N4 C21 31.26(8) . . . . ? O Zn N4 C21 -142.60(9) 2_655 . . . ? N5 Zn N4 C21 81.7(4) 2_655 . . . ? N5 Zn N4 C21 128.32(9) . . . . ? N4 Zn N4 C21 -55.51(7) 2_655 . . . ? O Zn N4 C23 -89.28(9) . . . . ? O Zn N4 C23 96.86(9) 2_655 . . . ? N5 Zn N4 C23 -38.8(5) 2_655 . . . ? N5 Zn N4 C23 7.78(9) . . . . ? N4 Zn N4 C23 -176.05(10) 2_655 . . . ? O Zn N5 C24 108.67(9) . . . . ? O Zn N5 C24 -65.54(9) 2_655 . . . ? N5 Zn N5 C24 -161.90(10) 2_655 . . . ? N4 Zn N5 C24 22.16(9) . . . . ? N4 Zn N5 C24 -116.0(4) 2_655 . . . ? O Zn N5 C25 -136.78(10) . . . . ? O Zn N5 C25 49.01(10) 2_655 . . . ? N5 Zn N5 C25 -47.34(9) 2_655 . . . ? N4 Zn N5 C25 136.72(10) . . . . ? N4 Zn N5 C25 -1.4(5) 2_655 . . . ? O Zn N5 C26 -11.25(10) . . . . ? O Zn N5 C26 174.55(10) 2_655 . . . ? N5 Zn N5 C26 78.19(10) 2_655 . . . ? N4 Zn N5 C26 -97.75(10) . . . . ? N4 Zn N5 C26 124.1(4) 2_655 . . . ? Zn O C1 C2 151.84(10) . . . . ? Zn O C1 C6 -27.0(2) . . . . ? O C1 C2 C3 -177.54(13) . . . . ? C6 C1 C2 C3 1.4(2) . . . . ? O C1 C2 N2 -4.37(19) . . . . ? C6 C1 C2 N2 174.55(12) . . . . ? N3 N2 C2 C3 -111.28(16) . . . . ? N1 N2 C2 C3 74.62(17) . . . . ? N3 N2 C2 C1 75.18(17) . . . . ? N1 N2 C2 C1 -98.92(15) . . . . ? C1 C2 C3 C4 0.9(2) . . . . ? N2 C2 C3 C4 -172.16(13) . . . . ? C2 C3 C4 C5 -2.2(2) . . . . ? C2 C3 C4 C13 178.47(13) . . . . ? C3 C4 C5 C6 1.2(2) . . . . ? C13 C4 C5 C6 -179.46(14) . . . . ? C4 C5 C6 C1 1.1(2) . . . . ? C4 C5 C6 C21 -179.89(13) . . . . ? O C1 C6 C5 176.54(13) . . . . ? C2 C1 C6 C5 -2.31(19) . . . . ? O C1 C6 C21 -2.4(2) . . . . ? C2 C1 C6 C21 178.71(12) . . . . ? N2 N1 C7 C12 -0.15(15) . . . . ? N2 N1 C7 C8 -178.32(16) . . . . ? N1 C7 C8 C9 177.14(15) . . . . ? C12 C7 C8 C9 -0.8(2) . . . . ? C7 C8 C9 C10 0.5(3) . . . . ? C8 C9 C10 C11 0.5(3) . . . . ? C9 C10 C11 C12 -1.1(3) . . . . ? N2 N3 C12 C7 0.35(16) . . . . ? N2 N3 C12 C11 178.12(16) . . . . ? N1 C7 C12 N3 -0.13(17) . . . . ? C8 C7 C12 N3 178.22(14) . . . . ? N1 C7 C12 C11 -178.16(14) . . . . ? C8 C7 C12 C11 0.2(2) . . . . ? C10 C11 C12 N3 -176.77(17) . . . . ? C10 C11 C12 C7 0.8(2) . . . . ? C5 C4 C13 C14 9.0(2) . . . . ? C3 C4 C13 C14 -171.72(15) . . . . ? C5 C4 C13 C16 135.80(15) . . . . ? C3 C4 C13 C16 -44.89(19) . . . . ? C5 C4 C13 C15 -108.15(19) . . . . ? C3 C4 C13 C15 71.2(2) . . . . ? C4 C13 C16 C17 -67.0(2) . . . . ? C14 C13 C16 C17 59.8(2) . . . . ? C15 C13 C16 C17 176.64(16) . . . . ? C13 C16 C17 C18 47.2(3) . . . . ? C13 C16 C17 C19 -77.1(2) . . . . ? C13 C16 C17 C20 166.97(17) . . . . ? C22 N4 C21 C6 176.62(11) . . . . ? C23 N4 C21 C6 56.77(15) . . . . ? Zn N4 C21 C6 -60.73(12) . . . . ? C5 C6 C21 N4 -127.08(13) . . . . ? C1 C6 C21 N4 51.92(17) . . . . ? C22 N4 C23 C24 83.69(14) . . . . ? C21 N4 C23 C24 -156.12(12) . . . . ? Zn N4 C23 C24 -36.76(13) . . . . ? C25 N5 C24 C23 -170.10(12) . . . . ? C26 N5 C24 C23 71.39(15) . . . . ? Zn N5 C24 C23 -51.51(13) . . . . ? N4 C23 C24 N5 63.48(16) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 28.37 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.557 _refine_diff_density_min -0.584 _refine_diff_density_rms 0.052