Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Chun-ying Duan' _publ_contact_author_address ; School of Chemistry and Chemical Engineering Nanjing University State Key Laboratory of Coordinatio NanJing 210093 CHINA ; _publ_contact_author_email DUANCY@NJU.EDU.CN _publ_section_title ; Highly Selective Quinoline-based Fluorescent Probes for Zn2+ Utilizing the Deprotonization Strategy via Self-assembly ; loop_ _publ_author_name 'Duan Chun-ying' 'Zijian Guo' 'Dayu Wu' 'Lixia Xie' 'Changli Zhang' ; Yong-gang Zhao ; data_QB1 _database_code_depnum_ccdc_archive 'CCDC 604880' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H32 N6 O4' _chemical_formula_weight 612.68 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 Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 10.930(2) _cell_length_b 12.558(2) _cell_length_c 22.710(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3117.2(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 565 _cell_measurement_theta_min 2.58 _cell_measurement_theta_max 14.25 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.305 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1288 _exptl_absorpt_coefficient_mu 0.087 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 15634 _diffrn_reflns_av_R_equivalents 0.1239 _diffrn_reflns_av_sigmaI/netI 0.2844 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5475 _reflns_number_gt 1609 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; calc [0.00000+1.00000exp(7.50(sin\q/\l)^2^)]/ [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0000P)^2^+0.0000sin\q/\l] where P = 0.33333Fo^2^ + 0.66667Fc^2^ ; _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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0 _refine_ls_number_reflns 5475 _refine_ls_number_parameters 415 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1774 _refine_ls_R_factor_gt 0.0396 _refine_ls_wR_factor_ref 0.0993 _refine_ls_wR_factor_gt 0.0600 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _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 N1 N 0.4997(4) 0.6713(3) 0.39573(19) 0.0430(11) Uani 1 1 d . . . N2 N 0.2787(4) 0.7246(3) 0.2871(2) 0.0425(11) Uani 1 1 d . . . N3 N 0.2026(4) 0.6651(3) 0.2528(2) 0.0466(12) Uani 1 1 d . . . H3A H 0.2000 0.5970 0.2568 0.056 Uiso 1 1 calc R . . N4 N 0.3874(4) 0.7406(3) 0.1322(2) 0.0499(13) Uani 1 1 d . . . H4A H 0.3982 0.8074 0.1258 0.060 Uiso 1 1 calc R . . N5 N 0.4652(4) 0.6849(3) 0.1680(2) 0.0494(13) Uani 1 1 d . . . N6 N 0.6992(4) 0.7483(3) 0.2680(2) 0.0507(13) Uani 1 1 d . . . O1 O 0.1337(4) 0.8084(2) 0.20267(16) 0.0537(11) Uani 1 1 d . . . O2 O 0.2808(3) 0.5908(3) 0.11019(19) 0.0585(12) Uani 1 1 d . . . C1 C 0.4452(5) 0.8424(4) 0.3554(2) 0.0488(16) Uani 1 1 d . . . H1B H 0.3959 0.8809 0.3297 0.059 Uiso 1 1 calc R . . C2 C 0.5286(5) 0.8927(4) 0.3896(3) 0.0564(18) Uani 1 1 d . . . H2B H 0.5392 0.9659 0.3863 0.068 Uiso 1 1 calc R . . C3 C 0.5995(5) 0.8340(4) 0.4302(3) 0.0468(15) Uani 1 1 d . . . C4 C 0.6885(5) 0.8792(4) 0.4678(3) 0.064(2) Uani 1 1 d . . . H4B H 0.7021 0.9523 0.4667 0.077 Uiso 1 1 calc R . . C5 C 0.7533(6) 0.8187(5) 0.5047(3) 0.068(2) Uani 1 1 d . . . H5B H 0.8119 0.8501 0.5288 0.082 Uiso 1 1 calc R . . C6 C 0.7344(6) 0.7091(5) 0.5076(3) 0.074(2) Uani 1 1 d . . . H6B H 0.7780 0.6681 0.5345 0.089 Uiso 1 1 calc R . . C7 C 0.6513(5) 0.6621(4) 0.4709(3) 0.0590(18) Uani 1 1 d . . . H7A H 0.6416 0.5886 0.4720 0.071 Uiso 1 1 calc R . . C8 C 0.5811(5) 0.7219(4) 0.4319(2) 0.0401(13) Uani 1 1 d . . . C9 C 0.4344(5) 0.7302(4) 0.3595(2) 0.0429(14) Uani 1 1 d . . . C10 C 0.3491(5) 0.6731(4) 0.3215(2) 0.0445(15) Uani 1 1 d . . . H10A H 0.3462 0.5991 0.3224 0.053 Uiso 1 1 calc R . . C11 C 0.1316(5) 0.7137(4) 0.2124(2) 0.0463(15) Uani 1 1 d . . . C12 C 0.0476(4) 0.6388(4) 0.1799(2) 0.0372(13) Uani 1 1 d . . . C13 C -0.0086(5) 0.5575(4) 0.2117(2) 0.0492(15) Uani 1 1 d . . . H13A H 0.0077 0.5502 0.2517 0.059 Uiso 1 1 calc R . . C14 C -0.0879(5) 0.4880(4) 0.1845(3) 0.0559(17) Uani 1 1 d . . . H14A H -0.1257 0.4342 0.2060 0.067 Uiso 1 1 calc R . . C15 C -0.1102(6) 0.4989(4) 0.1263(3) 0.0614(18) Uani 1 1 d . . . H15A H -0.1625 0.4511 0.1078 0.074 Uiso 1 1 calc R . . C16 C -0.0565(5) 0.5799(4) 0.0936(3) 0.0581(17) Uani 1 1 d . . . H16A H -0.0745 0.5869 0.0538 0.070 Uiso 1 1 calc R . . C17 C 0.0243(5) 0.6508(4) 0.1204(2) 0.0411(14) Uani 1 1 d . . . C18 C 0.0765(5) 0.7362(4) 0.0813(2) 0.0396(13) Uani 1 1 d . . . C19 C -0.0049(5) 0.7971(4) 0.0489(2) 0.0517(16) Uani 1 1 d . . . H19A H -0.0886 0.7871 0.0537 0.062 Uiso 1 1 calc R . . C20 C 0.0374(6) 0.8728(4) 0.0095(3) 0.0588(18) Uani 1 1 d . . . H20A H -0.0182 0.9123 -0.0125 0.071 Uiso 1 1 calc R . . C21 C 0.1608(6) 0.8902(4) 0.0026(3) 0.0596(18) Uani 1 1 d . . . H21A H 0.1893 0.9403 -0.0242 0.072 Uiso 1 1 calc R . . C22 C 0.2402(5) 0.8324(4) 0.0360(2) 0.0507(16) Uani 1 1 d . . . H22A H 0.3236 0.8461 0.0328 0.061 Uiso 1 1 calc R . . C23 C 0.2010(5) 0.7531(4) 0.0751(2) 0.0416(14) Uani 1 1 d . . . C24 C 0.2921(5) 0.6874(4) 0.1070(3) 0.0481(15) Uani 1 1 d . . . C25 C 0.5404(5) 0.7391(4) 0.1981(2) 0.0509(16) Uani 1 1 d . . . H25A H 0.5437 0.8126 0.1935 0.061 Uiso 1 1 calc R . . C26 C 0.6220(5) 0.6868(4) 0.2401(3) 0.0472(16) Uani 1 1 d . . . C27 C 0.6127(5) 0.5754(4) 0.2500(3) 0.0507(16) Uani 1 1 d . . . H27A H 0.5551 0.5345 0.2301 0.061 Uiso 1 1 calc R . . C28 C 0.6895(5) 0.5308(4) 0.2889(3) 0.0531(17) Uani 1 1 d . . . H28A H 0.6854 0.4579 0.2959 0.064 Uiso 1 1 calc R . . C29 C 0.7759(5) 0.5925(4) 0.3194(3) 0.0495(15) Uani 1 1 d . . . C30 C 0.8608(5) 0.5522(5) 0.3608(3) 0.0599(18) Uani 1 1 d . . . H30A H 0.8608 0.4798 0.3694 0.072 Uiso 1 1 calc R . . C31 C 0.9419(6) 0.6169(5) 0.3881(3) 0.073(2) Uani 1 1 d . . . H31A H 0.9983 0.5885 0.4144 0.087 Uiso 1 1 calc R . . C32 C 0.9412(6) 0.7261(5) 0.3769(3) 0.082(2) Uani 1 1 d . . . H32A H 0.9964 0.7703 0.3962 0.098 Uiso 1 1 calc R . . C33 C 0.8594(6) 0.7685(5) 0.3377(3) 0.071(2) Uani 1 1 d . . . H33A H 0.8594 0.8415 0.3309 0.085 Uiso 1 1 calc R . . C34 C 0.7761(5) 0.7039(4) 0.3078(3) 0.0512(16) Uani 1 1 d . . . O10 O 0.5012(4) 0.4445(3) 0.4001(2) 0.0764(14) Uani 1 1 d . . . H10O H 0.4935 0.5191 0.3992 0.092 Uiso 1 1 d R . . C40 C 0.4010(6) 0.4177(4) 0.4351(3) 0.086(2) Uani 1 1 d . . . H40A H 0.3964 0.3419 0.4401 0.129 Uiso 1 1 d R . . H40B H 0.4087 0.4512 0.4729 0.129 Uiso 1 1 d R . . H40C H 0.3280 0.4426 0.4161 0.129 Uiso 1 1 d R . . C41 C 0.8468(6) 0.8998(5) 0.1781(3) 0.088(2) Uani 1 1 d . . . H41A H 0.8764 0.9558 0.1532 0.132 Uiso 1 1 d R . . H41B H 0.9142 0.8679 0.1987 0.132 Uiso 1 1 d R . . H41C H 0.8065 0.8469 0.1546 0.132 Uiso 1 1 d R . . O11 O 0.7606(4) 0.9452(3) 0.2194(2) 0.0710(14) Uani 1 1 d . . . H11O H 0.7406 0.8812 0.2401 0.085 Uiso 1 1 d 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 N1 0.054(3) 0.035(2) 0.040(3) 0.001(2) -0.005(3) -0.007(2) N2 0.047(3) 0.039(2) 0.042(3) -0.001(2) -0.011(3) -0.003(2) N3 0.060(3) 0.036(3) 0.044(3) -0.002(2) -0.013(3) -0.004(2) N4 0.045(3) 0.040(3) 0.064(3) -0.001(3) -0.003(3) -0.003(3) N5 0.040(3) 0.051(3) 0.057(4) 0.003(3) 0.000(3) 0.007(2) N6 0.050(3) 0.049(3) 0.053(3) 0.009(3) -0.007(3) -0.007(3) O1 0.078(3) 0.035(2) 0.048(3) 0.0021(19) -0.013(2) 0.004(2) O2 0.053(3) 0.035(2) 0.088(3) -0.003(2) -0.010(3) 0.0007(19) C1 0.058(4) 0.039(3) 0.049(4) 0.004(3) -0.015(3) -0.003(3) C2 0.073(5) 0.035(3) 0.061(4) 0.003(3) -0.019(4) -0.012(3) C3 0.053(4) 0.043(3) 0.045(4) -0.002(3) -0.005(3) -0.003(3) C4 0.068(5) 0.051(4) 0.073(5) 0.002(4) -0.023(4) -0.009(3) C5 0.080(5) 0.059(4) 0.066(5) 0.001(4) -0.034(4) -0.009(4) C6 0.081(5) 0.066(4) 0.076(5) 0.015(4) -0.035(4) -0.011(4) C7 0.073(4) 0.047(4) 0.057(4) 0.005(3) -0.019(4) -0.005(3) C8 0.042(3) 0.045(3) 0.033(3) 0.007(3) -0.003(3) -0.001(3) C9 0.058(4) 0.037(3) 0.034(3) -0.001(3) 0.001(3) -0.003(3) C10 0.048(4) 0.041(3) 0.044(4) -0.006(3) -0.005(3) 0.002(3) C11 0.057(4) 0.051(3) 0.030(3) 0.001(3) -0.001(3) 0.006(3) C12 0.033(3) 0.038(3) 0.040(4) -0.002(3) -0.001(3) 0.003(3) C13 0.046(3) 0.055(3) 0.047(4) -0.005(3) -0.008(3) 0.001(3) C14 0.055(4) 0.054(4) 0.059(4) 0.020(3) -0.007(4) -0.011(3) C15 0.062(4) 0.053(4) 0.069(5) 0.006(4) -0.015(4) -0.013(3) C16 0.059(4) 0.062(4) 0.053(4) 0.009(3) -0.020(4) -0.014(3) C17 0.051(4) 0.036(3) 0.036(3) -0.004(3) 0.000(3) 0.002(3) C18 0.049(3) 0.042(3) 0.028(3) -0.005(3) -0.004(3) 0.002(3) C19 0.063(4) 0.047(3) 0.046(4) 0.003(3) -0.014(3) 0.007(3) C20 0.082(5) 0.049(4) 0.045(4) 0.007(3) -0.016(4) 0.006(4) C21 0.073(5) 0.052(4) 0.054(4) 0.014(3) -0.010(4) -0.013(3) C22 0.050(4) 0.059(4) 0.043(4) 0.000(3) 0.004(3) -0.007(3) C23 0.053(4) 0.036(3) 0.036(3) -0.009(3) 0.000(3) -0.002(3) C24 0.043(4) 0.046(3) 0.055(4) -0.005(3) 0.007(3) 0.005(3) C25 0.052(4) 0.043(3) 0.058(4) 0.000(3) -0.004(4) 0.004(3) C26 0.045(4) 0.043(3) 0.054(4) 0.008(3) -0.001(4) 0.004(3) C27 0.055(4) 0.042(3) 0.055(4) -0.006(3) 0.010(4) -0.001(3) C28 0.056(4) 0.038(3) 0.065(5) 0.003(3) 0.001(4) -0.001(3) C29 0.050(4) 0.053(4) 0.046(4) 0.002(3) 0.006(4) 0.001(3) C30 0.067(5) 0.060(4) 0.053(4) 0.012(4) 0.000(4) 0.013(4) C31 0.067(5) 0.080(5) 0.071(5) 0.001(4) -0.008(5) 0.001(4) C32 0.075(5) 0.076(5) 0.096(6) 0.007(5) -0.027(5) -0.019(4) C33 0.074(5) 0.056(4) 0.083(5) 0.004(4) -0.022(5) -0.017(4) C34 0.056(4) 0.051(4) 0.048(4) -0.003(3) 0.002(4) -0.006(3) O10 0.083(3) 0.039(2) 0.107(4) -0.003(3) 0.010(3) 0.004(2) C40 0.095(6) 0.056(4) 0.107(6) 0.007(4) 0.011(5) 0.000(4) C41 0.086(5) 0.078(5) 0.101(6) -0.009(5) 0.012(5) -0.012(4) 011 0.085(3) 0.041(2) 0.088(4) 0.004(2) -0.007(3) 0.003(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 N1 C9 1.317(6) . ? N1 C8 1.368(6) . ? N2 C10 1.273(6) . ? N2 N3 1.363(5) . ? N3 C11 1.347(6) . ? N3 H3A 0.8600 . ? N4 C24 1.363(6) . ? N4 N5 1.369(5) . ? N4 H4A 0.8600 . ? N5 C25 1.268(6) . ? N6 C26 1.308(6) . ? N6 C34 1.355(7) . ? O1 C11 1.210(5) . ? O2 C24 1.222(6) . ? C1 C2 1.352(7) . ? C1 C9 1.417(6) . ? C1 H1B 0.9300 . ? C2 C3 1.413(7) . ? C2 H2B 0.9300 . ? C3 C4 1.412(7) . ? C3 C8 1.423(6) . ? C4 C5 1.336(7) . ? C4 H4B 0.9300 . ? C5 C6 1.393(7) . ? C5 H5B 0.9300 . ? C6 C7 1.367(7) . ? C6 H6B 0.9300 . ? C7 C8 1.391(7) . ? C7 H7A 0.9300 . ? C9 C10 1.459(7) . ? C10 H10A 0.9300 . ? C11 C12 1.508(7) . ? C12 C17 1.382(7) . ? C12 C13 1.393(7) . ? C13 C14 1.376(7) . ? C13 H13A 0.9300 . ? C14 C15 1.351(8) . ? C14 H14A 0.9300 . ? C15 C16 1.390(7) . ? C15 H15A 0.9300 . ? C16 C17 1.394(7) . ? C16 H16A 0.9300 . ? C17 C18 1.505(7) . ? C18 C19 1.384(6) . ? C18 C23 1.385(6) . ? C19 C20 1.386(7) . ? C19 H19A 0.9300 . ? C20 C21 1.375(7) . ? C20 H20A 0.9300 . ? C21 C22 1.363(7) . ? C21 H21A 0.9300 . ? C22 C23 1.401(7) . ? C22 H22A 0.9300 . ? C23 C24 1.483(7) . ? C25 C26 1.460(7) . ? C25 H25A 0.9300 . ? C26 C27 1.421(6) . ? C27 C28 1.341(7) . ? C27 H27A 0.9300 . ? C28 C29 1.403(7) . ? C28 H28A 0.9300 . ? C29 C30 1.415(7) . ? C29 C34 1.423(7) . ? C30 C31 1.354(7) . ? C30 H30A 0.9300 . ? C31 C32 1.394(7) . ? C31 H31A 0.9300 . ? C32 C33 1.370(8) . ? C32 H32A 0.9300 . ? C33 C34 1.395(7) . ? C33 H33A 0.9300 . ? O10 C40 1.395(7) . ? O10 H10O 0.9418 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9601 . ? C41 O11 1.445(7) . ? C41 H41A 0.9599 . ? C41 H41B 0.9600 . ? C41 H41C 0.9599 . ? O11 H11O 0.9565 . ? 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 C9 N1 C8 117.9(4) . . ? C10 N2 N3 116.2(4) . . ? C11 N3 N2 119.5(4) . . ? C11 N3 H3A 120.3 . . ? N2 N3 H3A 120.3 . . ? C24 N4 N5 118.2(5) . . ? C24 N4 H4A 120.9 . . ? N5 N4 H4A 120.9 . . ? C25 N5 N4 116.7(5) . . ? C26 N6 C34 118.8(5) . . ? C2 C1 C9 118.9(5) . . ? C2 C1 H1B 120.6 . . ? C9 C1 H1B 120.6 . . ? C1 C2 C3 120.1(5) . . ? C1 C2 H2B 120.0 . . ? C3 C2 H2B 120.0 . . ? C4 C3 C2 124.3(5) . . ? C4 C3 C8 118.6(5) . . ? C2 C3 C8 117.1(5) . . ? C5 C4 C3 121.0(6) . . ? C5 C4 H4B 119.5 . . ? C3 C4 H4B 119.5 . . ? C4 C5 C6 120.9(6) . . ? C4 C5 H5B 119.5 . . ? C6 C5 H5B 119.5 . . ? C7 C6 C5 119.7(6) . . ? C7 C6 H6B 120.1 . . ? C5 C6 H6B 120.1 . . ? C6 C7 C8 121.5(5) . . ? C6 C7 H7A 119.3 . . ? C8 C7 H7A 119.3 . . ? N1 C8 C7 119.4(5) . . ? N1 C8 C3 122.3(5) . . ? C7 C8 C3 118.2(5) . . ? N1 C9 C1 123.6(5) . . ? N1 C9 C10 116.1(5) . . ? C1 C9 C10 120.3(5) . . ? N2 C10 C9 120.0(5) . . ? N2 C10 H10A 120.0 . . ? C9 C10 H10A 120.0 . . ? O1 C11 N3 124.0(6) . . ? O1 C11 C12 122.3(5) . . ? N3 C11 C12 113.7(5) . . ? C17 C12 C13 120.4(5) . . ? C17 C12 C11 121.5(5) . . ? C13 C12 C11 118.1(5) . . ? C14 C13 C12 120.6(6) . . ? C14 C13 H13A 119.7 . . ? C12 C13 H13A 119.7 . . ? C15 C14 C13 119.2(6) . . ? C15 C14 H14A 120.4 . . ? C13 C14 H14A 120.4 . . ? C14 C15 C16 121.4(6) . . ? C14 C15 H15A 119.3 . . ? C16 C15 H15A 119.3 . . ? C15 C16 C17 120.1(6) . . ? C15 C16 H16A 120.0 . . ? C17 C16 H16A 120.0 . . ? C12 C17 C16 118.3(5) . . ? C12 C17 C18 125.8(5) . . ? C16 C17 C18 115.9(5) . . ? C19 C18 C23 119.5(5) . . ? C19 C18 C17 117.6(5) . . ? C23 C18 C17 122.8(5) . . ? C18 C19 C20 120.5(6) . . ? C18 C19 H19A 119.7 . . ? C20 C19 H19A 119.7 . . ? C21 C20 C19 120.6(6) . . ? C21 C20 H20A 119.7 . . ? C19 C20 H20A 119.7 . . ? C22 C21 C20 118.5(6) . . ? C22 C21 H21A 120.7 . . ? C20 C21 H21A 120.7 . . ? C21 C22 C23 122.4(5) . . ? C21 C22 H22A 118.8 . . ? C23 C22 H22A 118.8 . . ? C18 C23 C22 118.3(5) . . ? C18 C23 C24 121.6(5) . . ? C22 C23 C24 120.0(5) . . ? O2 C24 N4 122.7(5) . . ? O2 C24 C23 120.9(5) . . ? N4 C24 C23 116.4(5) . . ? N5 C25 C26 120.5(5) . . ? N5 C25 H25A 119.8 . . ? C26 C25 H25A 119.8 . . ? N6 C26 C27 123.4(6) . . ? N6 C26 C25 116.4(5) . . ? C27 C26 C25 120.2(6) . . ? C28 C27 C26 118.1(6) . . ? C28 C27 H27A 121.0 . . ? C26 C27 H27A 121.0 . . ? C27 C28 C29 121.0(5) . . ? C27 C28 H28A 119.5 . . ? C29 C28 H28A 119.5 . . ? C28 C29 C30 124.8(6) . . ? C28 C29 C34 116.9(6) . . ? C30 C29 C34 118.2(6) . . ? C31 C30 C29 121.3(6) . . ? C31 C30 H30A 119.3 . . ? C29 C30 H30A 119.3 . . ? C30 C31 C32 120.2(7) . . ? C30 C31 H31A 119.9 . . ? C32 C31 H31A 119.9 . . ? C33 C32 C31 120.3(7) . . ? C33 C32 H32A 119.8 . . ? C31 C32 H32A 119.8 . . ? C32 C33 C34 121.0(6) . . ? C32 C33 H33A 119.5 . . ? C34 C33 H33A 119.5 . . ? N6 C34 C33 119.4(6) . . ? N6 C34 C29 121.7(6) . . ? C33 C34 C29 118.9(6) . . ? C40 O10 H10O 100.5 . . ? O10 C40 H40A 110.3 . . ? O10 C40 H40B 109.6 . . ? H40A C40 H40B 109.5 . . ? O10 C40 H40C 108.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? 011 C41 H41A 108.3 . . ? 011 C41 H41B 110.5 . . ? H41A C41 H41B 109.5 . . ? 011 C41 H41C 109.6 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C41 011 H11O 97.9 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.136 _refine_diff_density_min -0.136 _refine_diff_density_rms 0.028 # Attachment 'ZnQB2.cif' data_complex_ZnQB2 _database_code_depnum_ccdc_archive 'CCDC 604881' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C68 H60 Cl2 N16 O17 Zn2' _chemical_formula_weight 1574.96 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C2/c ' 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 24.676(6) _cell_length_b 19.217(4) _cell_length_c 15.276(4) _cell_angle_alpha 90.00 _cell_angle_beta 94.850(4) _cell_angle_gamma 90.00 _cell_volume 7218(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 863 _cell_measurement_theta_min 2.54 _cell_measurement_theta_max 18.35 _exptl_crystal_description block _exptl_crystal_colour pale-yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.449 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3240 _exptl_absorpt_coefficient_mu 0.818 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 17174 _diffrn_reflns_av_R_equivalents 0.0364 _diffrn_reflns_av_sigmaI/netI 0.0359 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6119 _reflns_number_gt 4420 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+0.3500P] 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 6119 _refine_ls_number_parameters 511 _refine_ls_number_restraints 105 _refine_ls_R_factor_all 0.0778 _refine_ls_R_factor_gt 0.0604 _refine_ls_wR_factor_ref 0.1840 _refine_ls_wR_factor_gt 0.1759 _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_restrained_S_all 1.076 _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 0.126271(14) 0.194469(18) 1.23381(2) 0.05240(11) Uani 1 1 d . . . O1 O 0.08784(9) 0.19108(10) 1.35684(14) 0.0583(6) Uani 1 1 d . . . O2 O -0.05125(9) 0.16708(11) 1.34410(15) 0.0592(6) Uani 1 1 d . . . N1 N 0.15000(11) 0.25295(13) 1.12387(17) 0.0580(7) Uani 1 1 d . . . N2 N 0.10103(11) 0.29448(13) 1.25928(19) 0.0593(7) Uani 1 1 d . . . N3 N 0.07273(12) 0.30691(13) 1.3301(2) 0.0668(8) Uani 1 1 d . . . N4 N -0.01665(13) 0.1864(2) 1.5547(2) 0.0892(11) Uani 1 1 d . . . N5 N 0.07867(11) 0.09442(16) 1.51337(18) 0.0677(8) Uani 1 1 d . . . N6 N -0.07746(10) 0.05683(13) 1.31217(16) 0.0520(6) Uani 1 1 d . . . H6N H -0.0791 0.0122 1.3137 0.062 Uiso 1 1 d R . . N7 N -0.12134(9) 0.08760(13) 1.26802(15) 0.0473(6) Uani 1 1 d . . . N8 N -0.20127(9) 0.16175(13) 1.19288(15) 0.0488(6) Uani 1 1 d . . . C1 C 0.16946(13) 0.22794(19) 1.0490(2) 0.0627(9) Uani 1 1 d . . . C2 C 0.18106(15) 0.15707(19) 1.0419(2) 0.0730(10) Uani 1 1 d . . . H2A H 0.1774 0.1275 1.0892 0.088 Uiso 1 1 calc R . . C3 C 0.19774(18) 0.1314(2) 0.9656(3) 0.0935(13) Uani 1 1 d . . . H3A H 0.2055 0.0842 0.9622 0.112 Uiso 1 1 calc R . . C4 C 0.20351(19) 0.1722(3) 0.8943(3) 0.1024(15) Uani 1 1 d . . . H4A H 0.2138 0.1525 0.8426 0.123 Uiso 1 1 calc R . . C5 C 0.19418(16) 0.2415(3) 0.8986(3) 0.0959(15) Uani 1 1 d . . . H5A H 0.1991 0.2692 0.8500 0.115 Uiso 1 1 calc R . . C6 C 0.17696(14) 0.2731(2) 0.9765(2) 0.0721(10) Uani 1 1 d . . . C7 C 0.16649(17) 0.3428(2) 0.9858(3) 0.0902(13) Uani 1 1 d . . . H7A H 0.1719 0.3735 0.9402 0.108 Uiso 1 1 calc R . . C8 C 0.14833(17) 0.3666(2) 1.0612(3) 0.0890(13) Uani 1 1 d . . . H8A H 0.1422 0.4140 1.0683 0.107 Uiso 1 1 calc R . . C9 C 0.13880(16) 0.32017(18) 1.1285(2) 0.0689(10) Uani 1 1 d . . . C10 C 0.11184(16) 0.34213(18) 1.2055(3) 0.0758(11) Uani 1 1 d . . . H10A H 0.1030 0.3885 1.2147 0.091 Uiso 1 1 calc R . . C11 C 0.06628(12) 0.24736(17) 1.3758(2) 0.0572(8) Uani 1 1 d . . . C12 C 0.03172(13) 0.25009(18) 1.4497(2) 0.0614(9) Uani 1 1 d . . . C13 C 0.01137(17) 0.3116(2) 1.4799(3) 0.0879(13) Uani 1 1 d . . . H13A H 0.0206 0.3541 1.4561 0.105 Uiso 1 1 calc R . . C14 C -0.02366(19) 0.3082(3) 1.5475(3) 0.1127(16) Uani 1 1 d U . . H14A H -0.0386 0.3486 1.5686 0.135 Uiso 1 1 calc R . . C15 C -0.0354(2) 0.2466(3) 1.5813(4) 0.1124(16) Uiso 1 1 d . . . H15A H -0.0583 0.2459 1.6266 0.135 Uiso 1 1 calc R . . C16 C 0.01580(13) 0.18899(19) 1.4895(2) 0.0634(10) Uani 1 1 d . . . C17 C 0.03482(12) 0.11724(18) 1.4648(2) 0.0572(8) Uani 1 1 d . . . C18 C 0.09692(15) 0.0307(2) 1.4959(3) 0.0769(11) Uani 1 1 d . . . H18A H 0.1281 0.0149 1.5281 0.092 Uiso 1 1 calc R . . C19 C 0.07241(14) -0.0123(2) 1.4336(3) 0.0734(11) Uani 1 1 d . . . H19A H 0.0867 -0.0561 1.4237 0.088 Uiso 1 1 calc R . . C20 C 0.02631(13) 0.01033(17) 1.3859(2) 0.0611(9) Uani 1 1 d . . . H20A H 0.0083 -0.0184 1.3440 0.073 Uiso 1 1 calc R . . C21 C 0.00674(12) 0.07657(17) 1.4009(2) 0.0542(8) Uani 1 1 d . . . C22 C -0.04320(12) 0.10301(16) 1.35007(19) 0.0520(8) Uani 1 1 d . . . C23 C -0.15762(13) 0.05374(16) 1.2225(2) 0.0540(8) Uani 1 1 d . . . H23A H -0.1567 0.0054 1.2190 0.065 Uiso 1 1 calc R . . C24 C -0.20078(12) 0.09409(16) 1.1762(2) 0.0526(8) Uani 1 1 d . . . C25 C -0.23843(15) 0.0620(2) 1.1162(2) 0.0717(10) Uani 1 1 d . . . H25A H -0.2369 0.0143 1.1067 0.086 Uiso 1 1 calc R . . C26 C -0.27774(15) 0.1017(2) 1.0715(3) 0.0794(12) Uani 1 1 d . . . H26A H -0.3029 0.0810 1.0308 0.095 Uiso 1 1 calc R . . C27 C -0.27981(14) 0.1729(2) 1.0870(2) 0.0683(10) Uani 1 1 d . . . C28 C -0.31862(17) 0.2170(2) 1.0423(3) 0.0887(13) Uani 1 1 d . . . H28A H -0.3435 0.1990 0.9990 0.106 Uiso 1 1 calc R . . C29 C -0.31970(18) 0.2850(2) 1.0621(3) 0.0970(15) Uani 1 1 d . . . H29A H -0.3458 0.3137 1.0333 0.116 Uiso 1 1 calc R . . C30 C -0.28271(17) 0.3125(2) 1.1245(3) 0.0836(13) Uani 1 1 d . . . H30A H -0.2842 0.3598 1.1369 0.100 Uiso 1 1 calc R . . C31 C -0.24396(14) 0.27293(18) 1.1687(2) 0.0674(10) Uani 1 1 d . . . H31A H -0.2194 0.2930 1.2108 0.081 Uiso 1 1 calc R . . C32 C -0.24124(13) 0.20180(16) 1.1506(2) 0.0539(8) Uani 1 1 d . . . Cl1 Cl 0.28180(7) -0.00079(7) 0.16490(9) 0.1142(4) Uani 1 1 d U . . O11 O 0.3010(4) -0.0453(5) 0.2281(9) 0.176(5) Uani 0.50 1 d PU A 1 O12 O 0.2827(3) 0.0738(3) 0.1905(4) 0.093(2) Uani 0.50 1 d PU A 1 O13 O 0.2247(4) 0.0011(5) 0.1339(8) 0.168(5) Uani 0.50 1 d PU A 1 O14 O 0.3160(4) -0.0048(4) 0.0931(5) 0.140(3) Uani 0.50 1 d PU A 1 O11' O 0.3071(4) 0.0587(6) 0.2013(7) 0.142(4) Uani 0.50 1 d PU A 2 O12' O 0.2733(4) -0.0448(4) 0.2387(5) 0.115(3) Uani 0.50 1 d PU A 2 O13' O 0.3264(5) -0.0382(7) 0.1323(7) 0.180(5) Uani 0.50 1 d PU A 2 O14' O 0.2333(5) -0.0085(5) 0.1065(6) 0.137(4) Uani 0.50 1 d PU A 2 O1W O -0.09067(14) -0.08700(16) 0.2945(2) 0.1105(11) Uani 1 1 d . . . H1WB H -0.1000 -0.1019 0.3434 0.133 Uiso 1 1 d R . . H1WA H -0.0702 -0.1188 0.2770 0.133 Uiso 1 1 d R . . O2W O -0.0131(3) -0.1456(3) 0.2252(5) 0.123(2) Uiso 0.50 1 d P . . C34 C 0.0000 -0.5901(5) 0.2500 0.164(5) Uiso 0.67 2 d SPDU . . H34A H 0.0372 -0.5749 0.2524 0.246 Uiso 0.40 1 d PR . . H34B H -0.0162 -0.5740 0.3012 0.246 Uiso 0.40 1 d PR . . H34C H 0.0000 -0.6401 0.2500 0.246 Uiso 0.80 2 d SPR . . C33 C -0.0262(3) -0.5629(6) 0.1748(6) 0.128(4) Uiso 0.40 1 d PDU . . H33A H -0.0156 -0.5148 0.1849 0.154 Uiso 0.40 1 calc PR . . H33B H -0.0008 -0.5794 0.1342 0.154 Uiso 0.40 1 calc PR . . O3 O -0.0689(3) -0.5509(6) 0.1146(6) 0.184(4) Uiso 0.40 1 d PDU . . H3C H -0.0960 -0.5709 0.1298 0.221 Uiso 0.40 1 calc PR . . O4 O -0.0951(5) -0.5568(3) 0.8378(7) 0.183(5) Uiso 0.35 1 d PDU B 2 H4B H -0.0808 -0.5213 0.8160 0.274 Uiso 0.35 1 d PR B 2 C35 C -0.0874(7) -0.6155(3) 0.7887(9) 0.166(5) Uiso 0.35 1 d PDU B 2 H35A H -0.0485 -0.6149 0.7889 0.199 Uiso 0.35 1 d PR B 2 H35B H -0.1006 -0.6023 0.7301 0.199 Uiso 0.35 1 d PR B 2 C36 C -0.0976(9) -0.6853(4) 0.7729(12) 0.191(7) Uiso 0.35 1 d PDU B 2 H36A H -0.0820 -0.7085 0.7254 0.287 Uiso 0.35 1 d PR B 2 H36B H -0.0827 -0.7045 0.8278 0.287 Uiso 0.35 1 d PR B 2 H36C H -0.1363 -0.6916 0.7673 0.287 Uiso 0.35 1 d PR B 2 O5 O 0.0672(8) -0.4242(7) 1.1988(9) 0.202(7) Uiso 0.25 1 d PDU C 1 H5B H 0.0711 -0.4407 1.2485 0.303 Uiso 0.25 1 calc PR C 1 C37 C 0.0504(11) -0.4754(7) 1.1402(8) 0.179(6) Uiso 0.25 1 d PDU C 1 H37A H 0.0240 -0.4980 1.1742 0.215 Uiso 0.25 1 calc PR C 1 H37B H 0.0821 -0.5053 1.1479 0.215 Uiso 0.25 1 calc PR C 1 C38 C 0.0305(11) -0.4973(10) 1.0577(10) 0.159(7) Uiso 0.25 1 d PDU C 1 H38A H 0.0212 -0.5458 1.0599 0.238 Uiso 0.25 1 calc PR C 1 H38B H 0.0578 -0.4907 1.0172 0.238 Uiso 0.25 1 calc PR C 1 H38C H -0.0013 -0.4708 1.0386 0.238 Uiso 0.25 1 calc PR C 1 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 0.0521(2) 0.0497(2) 0.0545(2) 0.00784(16) -0.00069(17) 0.00001(15) O1 0.0638(13) 0.0558(12) 0.0565(12) 0.0016(10) 0.0120(11) 0.0048(10) O2 0.0555(13) 0.0530(12) 0.0658(13) -0.0012(11) -0.0138(11) 0.0009(10) N1 0.0589(15) 0.0562(15) 0.0579(15) 0.0093(13) -0.0010(13) -0.0067(12) N2 0.0602(17) 0.0547(15) 0.0626(16) 0.0020(13) 0.0027(14) 0.0025(12) N3 0.0687(18) 0.0550(16) 0.0769(19) -0.0016(14) 0.0081(16) 0.0023(13) N4 0.065(2) 0.135(3) 0.069(2) -0.0191(19) 0.0156(17) -0.0103(18) N5 0.0451(15) 0.099(2) 0.0569(16) 0.0200(15) -0.0063(13) -0.0081(14) N6 0.0488(14) 0.0495(13) 0.0556(15) 0.0034(12) -0.0079(12) 0.0012(11) N7 0.0436(13) 0.0509(14) 0.0466(13) -0.0022(11) -0.0011(11) 0.0017(10) N8 0.0430(13) 0.0559(14) 0.0467(13) -0.0042(11) -0.0014(11) 0.0044(11) C1 0.0578(19) 0.077(2) 0.0519(18) 0.0052(17) -0.0008(16) -0.0167(16) C2 0.081(2) 0.070(2) 0.070(2) -0.0035(18) 0.0184(19) -0.0173(19) C3 0.107(3) 0.095(3) 0.082(3) -0.021(2) 0.032(2) -0.029(2) C4 0.099(3) 0.137(4) 0.075(3) -0.019(3) 0.028(2) -0.033(3) C5 0.076(3) 0.157(4) 0.054(2) 0.022(3) 0.006(2) -0.026(3) C6 0.057(2) 0.095(3) 0.063(2) 0.023(2) -0.0016(17) -0.0151(19) C7 0.087(3) 0.098(3) 0.085(3) 0.044(2) 0.005(2) -0.009(2) C8 0.092(3) 0.072(2) 0.105(3) 0.038(2) 0.016(2) 0.006(2) C9 0.074(2) 0.061(2) 0.071(2) 0.0212(17) 0.0011(19) 0.0023(17) C10 0.086(3) 0.0497(19) 0.091(3) 0.0145(19) 0.006(2) 0.0116(17) C11 0.0469(17) 0.068(2) 0.0548(18) -0.0126(16) -0.0040(15) -0.0025(15) C12 0.0465(17) 0.080(2) 0.0567(18) -0.0218(17) -0.0020(15) -0.0027(16) C13 0.076(3) 0.094(3) 0.093(3) -0.041(2) 0.005(2) 0.003(2) C14 0.080(3) 0.150(4) 0.109(3) -0.072(3) 0.013(2) 0.027(2) C16 0.0425(18) 0.102(3) 0.0454(17) -0.0171(17) 0.0003(14) -0.0076(17) C17 0.0438(17) 0.081(2) 0.0467(16) 0.0124(16) 0.0035(14) -0.0077(15) C18 0.049(2) 0.102(3) 0.078(2) 0.038(2) -0.0069(17) -0.0021(19) C19 0.051(2) 0.079(2) 0.088(3) 0.022(2) -0.0022(19) 0.0048(17) C20 0.0485(18) 0.068(2) 0.066(2) 0.0130(17) 0.0004(16) 0.0032(15) C21 0.0477(17) 0.070(2) 0.0451(16) 0.0115(15) 0.0029(14) -0.0027(15) C22 0.0492(17) 0.0632(19) 0.0429(15) 0.0025(14) 0.0009(13) 0.0051(14) C23 0.0544(18) 0.0461(16) 0.0603(18) -0.0116(14) -0.0024(15) 0.0032(14) C24 0.0462(17) 0.0598(18) 0.0509(16) -0.0128(14) -0.0018(14) -0.0007(13) C25 0.071(2) 0.069(2) 0.073(2) -0.0219(18) -0.0096(19) -0.0003(18) C26 0.062(2) 0.099(3) 0.072(2) -0.024(2) -0.0241(19) 0.005(2) C27 0.055(2) 0.084(2) 0.064(2) -0.0024(19) -0.0092(17) 0.0106(17) C28 0.068(2) 0.105(3) 0.087(3) 0.004(2) -0.026(2) 0.015(2) C29 0.075(3) 0.098(3) 0.113(4) 0.013(3) -0.023(3) 0.025(2) C30 0.076(3) 0.073(2) 0.100(3) 0.005(2) -0.002(2) 0.0204(19) C31 0.064(2) 0.067(2) 0.070(2) -0.0006(18) -0.0033(18) 0.0082(17) C32 0.0498(18) 0.0633(19) 0.0482(17) -0.0009(14) 0.0005(14) 0.0083(14) Cl1 0.1443(11) 0.1092(9) 0.0909(8) -0.0161(7) 0.0212(8) -0.0208(8) O11 0.161(9) 0.117(6) 0.246(13) 0.043(7) -0.010(8) 0.042(6) O12 0.132(5) 0.073(4) 0.076(4) -0.008(3) 0.023(4) -0.018(4) O13 0.093(5) 0.170(8) 0.236(12) -0.044(8) -0.023(7) -0.051(5) O14 0.173(7) 0.145(6) 0.108(5) -0.066(5) 0.042(5) -0.038(5) O11' 0.163(7) 0.142(6) 0.118(6) -0.011(5) 0.002(5) -0.033(5) O12' 0.172(8) 0.090(5) 0.080(4) 0.003(4) -0.001(5) 0.000(5) O13' 0.125(7) 0.285(15) 0.133(8) -0.027(9) 0.016(6) 0.024(8) O14' 0.199(10) 0.103(6) 0.101(5) 0.009(4) -0.043(6) 0.034(6) O1W 0.120(3) 0.101(2) 0.108(2) 0.0267(19) -0.006(2) 0.0077(19) _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 N7 2.057(3) 2_557 ? Zn1 N2 2.067(3) . ? Zn1 N1 2.143(3) . ? Zn1 N8 2.173(2) 2_557 ? Zn1 O1 2.176(2) . ? Zn1 O2 2.179(2) 2_557 ? O1 C11 1.250(4) . ? O2 C22 1.249(4) . ? O2 Zn1 2.179(2) 2_557 ? N1 C9 1.324(4) . ? N1 C1 1.365(4) . ? N2 C10 1.274(4) . ? N2 N3 1.358(4) . ? N3 C11 1.357(4) . ? N4 C15 1.323(6) . ? N4 C16 1.330(5) . ? N5 C17 1.334(4) . ? N5 C18 1.339(5) . ? N6 C22 1.325(4) . ? N6 N7 1.361(3) . ? N6 H6N 0.8597 . ? N7 C23 1.266(4) . ? N7 Zn1 2.057(2) 2_557 ? N8 C24 1.325(4) . ? N8 C32 1.369(4) . ? N8 Zn1 2.173(2) 2_557 ? C1 C2 1.398(5) . ? C1 C6 1.431(5) . ? C2 C3 1.361(5) . ? C2 H2A 0.9300 . ? C3 C4 1.359(6) . ? C3 H3A 0.9300 . ? C4 C5 1.355(7) . ? C4 H4A 0.9300 . ? C5 C6 1.432(6) . ? C5 H5A 0.9300 . ? C6 C7 1.373(6) . ? C7 C8 1.351(6) . ? C7 H7A 0.9300 . ? C8 C9 1.397(5) . ? C8 H8A 0.9300 . ? C9 C10 1.461(5) . ? C10 H10A 0.9300 . ? C11 C12 1.472(5) . ? C12 C13 1.379(5) . ? C12 C16 1.394(5) . ? C13 C14 1.403(6) . ? C13 H13A 0.9300 . ? C14 C15 1.333(7) . ? C14 H14A 0.9300 . ? C15 H15A 0.9300 . ? C16 C17 1.515(5) . ? C17 C21 1.389(4) . ? C18 C19 1.363(5) . ? C18 H18A 0.9300 . ? C19 C20 1.368(5) . ? C19 H19A 0.9300 . ? C20 C21 1.387(5) . ? C20 H20A 0.9300 . ? C21 C22 1.489(4) . ? C23 C24 1.452(4) . ? C23 H23A 0.9300 . ? C24 C25 1.392(4) . ? C25 C26 1.370(5) . ? C25 H25A 0.9300 . ? C26 C27 1.390(5) . ? C26 H26A 0.9300 . ? C27 C28 1.412(5) . ? C27 C32 1.415(5) . ? C28 C29 1.342(6) . ? C28 H28A 0.9300 . ? C29 C30 1.368(6) . ? C29 H29A 0.9300 . ? C30 C31 1.357(5) . ? C30 H30A 0.9300 . ? C31 C32 1.397(5) . ? C31 H31A 0.9300 . ? Cl1 O11 1.346(11) . ? Cl1 O11' 1.394(11) . ? Cl1 O13' 1.438(12) . ? Cl1 O14' 1.439(11) . ? Cl1 O12' 1.439(8) . ? Cl1 O14 1.441(9) . ? Cl1 O13 1.448(9) . ? Cl1 O12 1.486(6) . ? O1W H1WB 0.8500 . ? O1W H1WA 0.8500 . ? O2W O2W 0.953(14) 2 ? C34 C33 1.373(8) 2 ? C34 C33 1.373(8) . ? C34 H34A 0.9601 . ? C34 H34B 0.9600 . ? C34 H34C 0.9591 . ? C33 O3 1.360(8) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? O3 H3C 0.8200 . ? O4 C35 1.375(8) . ? O4 H4B 0.8502 . ? C35 C36 1.382(8) . ? C35 H35A 0.9600 . ? C35 H35B 0.9599 . ? C36 H36A 0.9600 . ? C36 H36B 0.9599 . ? C36 H36C 0.9600 . ? O5 C37 1.370(9) . ? O5 H5B 0.8200 . ? C37 C38 1.379(8) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? 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 N7 Zn1 N2 155.80(10) 2_557 . ? N7 Zn1 N1 122.18(10) 2_557 . ? N2 Zn1 N1 76.50(11) . . ? N7 Zn1 N8 76.41(9) 2_557 2_557 ? N2 Zn1 N8 115.40(10) . 2_557 ? N1 Zn1 N8 106.16(9) . 2_557 ? N7 Zn1 O1 87.27(8) 2_557 . ? N2 Zn1 O1 72.85(9) . . ? N1 Zn1 O1 149.34(9) . . ? N8 Zn1 O1 87.74(9) 2_557 . ? N7 Zn1 O2 72.84(8) 2_557 2_557 ? N2 Zn1 O2 94.12(10) . 2_557 ? N1 Zn1 O2 88.54(9) . 2_557 ? N8 Zn1 O2 149.16(9) 2_557 2_557 ? O1 Zn1 O2 93.00(9) . 2_557 ? C11 O1 Zn1 113.5(2) . . ? C22 O2 Zn1 113.61(19) . 2_557 ? C9 N1 C1 118.6(3) . . ? C9 N1 Zn1 113.4(2) . . ? C1 N1 Zn1 127.7(2) . . ? C10 N2 N3 122.5(3) . . ? C10 N2 Zn1 117.7(3) . . ? N3 N2 Zn1 119.8(2) . . ? C11 N3 N2 110.6(3) . . ? C15 N4 C16 116.4(4) . . ? C17 N5 C18 117.4(3) . . ? C22 N6 N7 112.1(2) . . ? C22 N6 H6N 133.4 . . ? N7 N6 H6N 114.1 . . ? C23 N7 N6 123.0(3) . . ? C23 N7 Zn1 117.9(2) . 2_557 ? N6 N7 Zn1 118.94(17) . 2_557 ? C24 N8 C32 118.6(3) . . ? C24 N8 Zn1 111.21(19) . 2_557 ? C32 N8 Zn1 128.9(2) . 2_557 ? N1 C1 C2 119.8(3) . . ? N1 C1 C6 120.8(3) . . ? C2 C1 C6 119.4(3) . . ? C3 C2 C1 119.9(4) . . ? C3 C2 H2A 120.1 . . ? C1 C2 H2A 120.1 . . ? C4 C3 C2 122.6(4) . . ? C4 C3 H3A 118.7 . . ? C2 C3 H3A 118.7 . . ? C5 C4 C3 119.8(4) . . ? C5 C4 H4A 120.1 . . ? C3 C4 H4A 120.1 . . ? C4 C5 C6 121.4(4) . . ? C4 C5 H5A 119.3 . . ? C6 C5 H5A 119.3 . . ? C7 C6 C1 118.3(4) . . ? C7 C6 C5 124.8(4) . . ? C1 C6 C5 116.9(4) . . ? C8 C7 C6 119.8(4) . . ? C8 C7 H7A 120.1 . . ? C6 C7 H7A 120.1 . . ? C7 C8 C9 120.0(4) . . ? C7 C8 H8A 120.0 . . ? C9 C8 H8A 120.0 . . ? N1 C9 C8 122.4(4) . . ? N1 C9 C10 115.8(3) . . ? C8 C9 C10 121.6(3) . . ? N2 C10 C9 116.5(3) . . ? N2 C10 H10A 121.8 . . ? C9 C10 H10A 121.8 . . ? O1 C11 N3 122.7(3) . . ? O1 C11 C12 119.6(3) . . ? N3 C11 C12 117.7(3) . . ? C13 C12 C16 116.9(3) . . ? C13 C12 C11 122.5(4) . . ? C16 C12 C11 120.5(3) . . ? C12 C13 C14 118.0(4) . . ? C12 C13 H13A 121.0 . . ? C14 C13 H13A 121.0 . . ? C15 C14 C13 119.6(4) . . ? C15 C14 H14A 120.2 . . ? C13 C14 H14A 120.2 . . ? N4 C15 C14 124.4(5) . . ? N4 C15 H15A 117.8 . . ? C14 C15 H15A 117.8 . . ? N4 C16 C12 124.6(3) . . ? N4 C16 C17 111.8(3) . . ? C12 C16 C17 123.6(3) . . ? N5 C17 C21 122.6(3) . . ? N5 C17 C16 114.5(3) . . ? C21 C17 C16 122.7(3) . . ? N5 C18 C19 123.8(3) . . ? N5 C18 H18A 118.1 . . ? C19 C18 H18A 118.1 . . ? C18 C19 C20 118.6(4) . . ? C18 C19 H19A 120.7 . . ? C20 C19 H19A 120.7 . . ? C19 C20 C21 119.3(3) . . ? C19 C20 H20A 120.4 . . ? C21 C20 H20A 120.4 . . ? C20 C21 C17 118.2(3) . . ? C20 C21 C22 120.8(3) . . ? C17 C21 C22 121.1(3) . . ? O2 C22 N6 122.5(3) . . ? O2 C22 C21 119.6(3) . . ? N6 C22 C21 117.9(3) . . ? N7 C23 C24 116.7(3) . . ? N7 C23 H23A 121.7 . . ? C24 C23 H23A 121.7 . . ? N8 C24 C25 123.0(3) . . ? N8 C24 C23 116.6(3) . . ? C25 C24 C23 120.4(3) . . ? C26 C25 C24 119.1(3) . . ? C26 C25 H25A 120.4 . . ? C24 C25 H25A 120.4 . . ? C25 C26 C27 119.8(3) . . ? C25 C26 H26A 120.1 . . ? C27 C26 H26A 120.1 . . ? C26 C27 C28 122.8(4) . . ? C26 C27 C32 118.2(3) . . ? C28 C27 C32 119.0(4) . . ? C29 C28 C27 120.1(4) . . ? C29 C28 H28A 120.0 . . ? C27 C28 H28A 120.0 . . ? C28 C29 C30 120.6(4) . . ? C28 C29 H29A 119.7 . . ? C30 C29 H29A 119.7 . . ? C31 C30 C29 122.0(4) . . ? C31 C30 H30A 119.0 . . ? C29 C30 H30A 119.0 . . ? C30 C31 C32 119.6(4) . . ? C30 C31 H31A 120.2 . . ? C32 C31 H31A 120.2 . . ? N8 C32 C31 120.1(3) . . ? N8 C32 C27 121.3(3) . . ? C31 C32 C27 118.7(3) . . ? O11 Cl1 O11' 96.6(7) . . ? O11 Cl1 O13' 72.4(7) . . ? O11' Cl1 O13' 102.6(7) . . ? O11 Cl1 O14' 127.2(6) . . ? O11' Cl1 O14' 130.7(6) . . ? O13' Cl1 O14' 110.8(6) . . ? O11 Cl1 O12' 29.6(6) . . ? O11' Cl1 O12' 105.0(6) . . ? O13' Cl1 O12' 98.3(6) . . ? O14' Cl1 O12' 104.9(6) . . ? O11 Cl1 O14 108.6(7) . . ? O11' Cl1 O14 94.4(6) . . ? O13' Cl1 O14 36.5(6) . . ? O14' Cl1 O14 91.8(6) . . ? O12' Cl1 O14 134.3(5) . . ? O11 Cl1 O13 121.6(7) . . ? O11' Cl1 O13 120.0(6) . . ? O13' Cl1 O13 130.6(7) . . ? O14' Cl1 O13 20.7(7) . . ? O12' Cl1 O13 93.9(6) . . ? O14 Cl1 O13 111.6(6) . . ? O11 Cl1 O12 115.3(6) . . ? O11' Cl1 O12 26.9(5) . . ? O13' Cl1 O12 125.4(6) . . ? O14' Cl1 O12 104.8(5) . . ? O12' Cl1 O12 111.2(4) . . ? O14 Cl1 O12 104.8(4) . . ? O13 Cl1 O12 93.1(5) . . ? H1WB O1W H1WA 104.2 . . ? C33 C34 C33 135.2(13) 2 . ? C33 C34 H34A 58.1 2 . ? C33 C34 H34A 107.2 . . ? C33 C34 H34B 52.7 2 . ? C33 C34 H34B 111.1 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 112.4 2 . ? C33 C34 H34C 112.4 . . ? H34A C34 H34C 107.8 . . ? H34B C34 H34C 108.9 . . ? O3 C33 C34 156.0(8) . . ? O3 C33 H33A 97.4 . . ? C34 C33 H33A 97.4 . . ? O3 C33 H33B 97.4 . . ? C34 C33 H33B 97.4 . . ? H33A C33 H33B 103.6 . . ? C33 O3 H3C 109.5 . . ? C35 O4 H4B 111.3 . . ? O4 C35 C36 149.2(11) . . ? O4 C35 H35A 100.0 . . ? C36 C35 H35A 100.2 . . ? O4 C35 H35B 104.0 . . ? C36 C35 H35B 92.9 . . ? H35A C35 H35B 105.1 . . ? C35 C36 H36A 120.4 . . ? C35 C36 H36B 99.8 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 107.6 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C37 O5 H5B 109.5 . . ? O5 C37 C38 151.8(12) . . ? O5 C37 H37A 98.6 . . ? C38 C37 H37A 98.6 . . ? O5 C37 H37B 98.6 . . ? C38 C37 H37B 98.6 . . ? H37A C37 H37B 103.8 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.962 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.962 _refine_diff_density_max 0.786 _refine_diff_density_min -0.416 _refine_diff_density_rms 0.091