# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Tatsuya Nabeshima' _publ_contact_author_email NABESIMA@CHEM.TSUKUBA.AC.JP _publ_section_title ; Aluminum complex of N2O2-type dipyrrin: the first hetero-multinuclear complexes of metallo-dipyrrin with high fluorescence quantum yields ; loop_ _publ_author_name 'Tatsuya Nabeshima' 'Chusaku Ikeda' 'Satoko Ueda' # Attachment '1aAlZnCl2.CIF' data_a _database_code_depnum_ccdc_archive 'CCDC 708972' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C39 H51 Al Cl2 N2 O7 Zn' _chemical_formula_weight 823.07 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' Al Al 0.0645 0.0514 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.7486(3) _cell_length_b 24.8464(7) _cell_length_c 15.2711(4) _cell_angle_alpha 90.00 _cell_angle_beta 98.9556(11) _cell_angle_gamma 90.00 _cell_volume 4028.64(19) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.357 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1728 _exptl_absorpt_coefficient_mu 0.813 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6865 _exptl_absorpt_correction_T_max 0.8542 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37895 _diffrn_reflns_av_R_equivalents 0.0258 _diffrn_reflns_av_sigmaI/netI 0.0220 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 27.45 _reflns_number_total 9161 _reflns_number_gt 8217 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+1.3022P] 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 9161 _refine_ls_number_parameters 491 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0354 _refine_ls_R_factor_gt 0.0307 _refine_ls_wR_factor_ref 0.0881 _refine_ls_wR_factor_gt 0.0855 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_restrained_S_all 1.066 _refine_ls_shift/su_max 0.034 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.37270(14) 0.11208(6) 0.56023(9) 0.0202(3) Uani 1 1 d . . . C2 C 0.47981(15) 0.08754(7) 0.53173(10) 0.0258(3) Uani 1 1 d . . . H1 H 0.5103 0.0942 0.4776 0.031 Uiso 1 1 calc R . . C3 C 0.53009(15) 0.05274(6) 0.59708(10) 0.0257(3) Uani 1 1 d . . . H2 H 0.6022 0.0307 0.5968 0.031 Uiso 1 1 calc R . . C4 C 0.45422(14) 0.05568(6) 0.66582(9) 0.0202(3) Uani 1 1 d . . . C5 C 0.46993(14) 0.02649(6) 0.74501(10) 0.0202(3) Uani 1 1 d . . . C6 C 0.38743(14) 0.02767(6) 0.80813(10) 0.0199(3) Uani 1 1 d . . . C7 C 0.40013(15) -0.00080(6) 0.88947(10) 0.0235(3) Uani 1 1 d . . . H3 H 0.4664 -0.0248 0.9118 0.028 Uiso 1 1 calc R . . C8 C 0.29876(15) 0.01265(6) 0.93028(10) 0.0235(3) Uani 1 1 d . . . H4 H 0.2814 -0.0006 0.9855 0.028 Uiso 1 1 calc R . . C9 C 0.22522(14) 0.05012(6) 0.87416(9) 0.0193(3) Uani 1 1 d . . . N1 N 0.35740(11) 0.09274(5) 0.64078(8) 0.0181(2) Uani 1 1 d . . . N2 N 0.27837(11) 0.05911(5) 0.79998(8) 0.0177(2) Uani 1 1 d . . . C10 C 0.28793(14) 0.15112(6) 0.51017(9) 0.0202(3) Uani 1 1 d . . . C11 C 0.18658(14) 0.17533(6) 0.54374(9) 0.0190(3) Uani 1 1 d . . . C12 C 0.10533(15) 0.21019(6) 0.49032(10) 0.0237(3) Uani 1 1 d . . . H5 H 0.0367 0.2261 0.5132 0.028 Uiso 1 1 calc R . . C13 C 0.12369(17) 0.22183(6) 0.40429(10) 0.0283(3) Uani 1 1 d . . . H6 H 0.0667 0.2449 0.3682 0.034 Uiso 1 1 calc R . . C14 C 0.22568(18) 0.19966(7) 0.37100(11) 0.0315(4) Uani 1 1 d . . . H7 H 0.2401 0.2084 0.3128 0.038 Uiso 1 1 calc R . . C15 C 0.30570(16) 0.16494(7) 0.42313(10) 0.0272(3) Uani 1 1 d . . . H8 H 0.3749 0.1498 0.3998 0.033 Uiso 1 1 calc R . . O1 O 0.16616(10) 0.16636(4) 0.62797(6) 0.0190(2) Uani 1 1 d . . . C16 C 0.11184(14) 0.07757(6) 0.89268(9) 0.0196(3) Uani 1 1 d . . . C17 C 0.05379(13) 0.12024(6) 0.84108(9) 0.0184(3) Uani 1 1 d . . . C18 C -0.05080(14) 0.14617(6) 0.86577(10) 0.0234(3) Uani 1 1 d . . . H9 H -0.0885 0.1754 0.8312 0.028 Uiso 1 1 calc R . . C19 C -0.10012(15) 0.12979(7) 0.93998(10) 0.0276(3) Uani 1 1 d . . . H10 H -0.1719 0.1475 0.9556 0.033 Uiso 1 1 calc R . . C20 C -0.04494(16) 0.08762(7) 0.99146(11) 0.0295(3) Uani 1 1 d . . . H11 H -0.0788 0.0763 1.0423 0.035 Uiso 1 1 calc R . . C21 C 0.05961(16) 0.06224(6) 0.96840(10) 0.0252(3) Uani 1 1 d . . . H12 H 0.0975 0.0337 1.0044 0.030 Uiso 1 1 calc R . . O2 O 0.09913(10) 0.13808(4) 0.76833(6) 0.0195(2) Uani 1 1 d . . . C22 C 0.58608(14) -0.00734(6) 0.76607(10) 0.0220(3) Uani 1 1 d . . . C23 C 0.70380(15) 0.01719(7) 0.78156(11) 0.0272(3) Uani 1 1 d . . . H13 H 0.7098 0.0553 0.7782 0.033 Uiso 1 1 calc R . . C24 C 0.81275(16) -0.01348(7) 0.80190(11) 0.0318(4) Uani 1 1 d . . . H14 H 0.8928 0.0036 0.8124 0.038 Uiso 1 1 calc R . . C25 C 0.80410(16) -0.06924(7) 0.80678(11) 0.0314(4) Uani 1 1 d . . . H15 H 0.8784 -0.0903 0.8202 0.038 Uiso 1 1 calc R . . C26 C 0.68770(17) -0.09405(7) 0.79210(11) 0.0307(4) Uani 1 1 d . . . H16 H 0.6821 -0.1321 0.7957 0.037 Uiso 1 1 calc R . . C27 C 0.57847(16) -0.06330(6) 0.77201(11) 0.0275(3) Uani 1 1 d . . . H17 H 0.4985 -0.0805 0.7623 0.033 Uiso 1 1 calc R . . Al1 Al 0.22861(4) 0.113197(16) 0.71004(3) 0.01605(9) Uani 1 1 d . . . Zn1 Zn 0.003834(17) 0.186096(7) 0.673199(11) 0.02222(6) Uani 1 1 d . . . Cl1 Cl -0.13649(4) 0.134661(18) 0.58849(3) 0.03185(10) Uani 1 1 d . . . Cl2 Cl -0.03579(4) 0.267732(16) 0.71364(3) 0.03252(10) Uani 1 1 d . . . O3 O 0.34136(10) 0.16501(4) 0.77369(7) 0.0199(2) Uani 1 1 d . . . H18 H 0.375(2) 0.1873(9) 0.7499(15) 0.033(6) Uiso 1 1 d . . . H19 H 0.347(2) 0.1737(9) 0.8243(17) 0.042(6) Uiso 1 1 d . . . O4 O 0.10798(11) 0.06416(5) 0.64061(7) 0.0224(2) Uani 1 1 d . . . H20 H 0.045(2) 0.0781(9) 0.6204(15) 0.038(6) Uiso 1 1 d . . . H21 H 0.097(2) 0.0344(10) 0.6530(16) 0.046(7) Uiso 1 1 d . . . O5 O 0.95058(12) 0.03666(5) 0.33268(8) 0.0325(3) Uani 1 1 d . . . C28 C 1.04833(17) 0.06161(7) 0.39469(12) 0.0321(4) Uani 1 1 d . . . H22 H 1.0114 0.0790 0.4430 0.038 Uiso 1 1 calc R . . H23 H 1.0917 0.0895 0.3643 0.038 Uiso 1 1 calc R . . C29 C 1.14093(17) 0.01873(7) 0.43232(12) 0.0340(4) Uani 1 1 d . . . H24 H 1.0994 -0.0067 0.4674 0.051 Uiso 1 1 calc R . . H25 H 1.2123 0.0355 0.4702 0.051 Uiso 1 1 calc R . . H26 H 1.1712 -0.0005 0.3837 0.051 Uiso 1 1 calc R . . C30 C 0.8594(2) 0.07348(7) 0.28928(13) 0.0398(4) Uani 1 1 d . . . H27 H 0.8149 0.0565 0.2346 0.048 Uiso 1 1 calc R . . H28 H 0.9032 0.1059 0.2718 0.048 Uiso 1 1 calc R . . C31 C 0.7648(2) 0.09017(10) 0.34649(16) 0.0533(6) Uani 1 1 d . . . H29 H 0.7218 0.0582 0.3646 0.080 Uiso 1 1 calc R . . H30 H 0.7029 0.1144 0.3130 0.080 Uiso 1 1 calc R . . H31 H 0.8078 0.1088 0.3992 0.080 Uiso 1 1 calc R . . O6 O 0.47441(12) 0.23520(5) 0.68954(8) 0.0300(3) Uani 1 1 d . . . C32 C 0.58829(18) 0.21395(8) 0.66481(12) 0.0365(4) Uani 1 1 d . . . H32 H 0.6502 0.2433 0.6630 0.044 Uiso 1 1 calc R . . H33 H 0.5702 0.1976 0.6051 0.044 Uiso 1 1 calc R . . C33 C 0.64119(17) 0.17246(8) 0.73114(13) 0.0350(4) Uani 1 1 d . . . H34 H 0.6658 0.1896 0.7891 0.052 Uiso 1 1 calc R . . H35 H 0.7152 0.1557 0.7122 0.052 Uiso 1 1 calc R . . H36 H 0.5773 0.1449 0.7357 0.052 Uiso 1 1 calc R . . C34 C 0.4220(2) 0.27812(8) 0.63344(13) 0.0429(5) Uani 1 1 d . . . H37 H 0.4019 0.2653 0.5715 0.051 Uiso 1 1 calc R . . H38 H 0.4835 0.3079 0.6354 0.051 Uiso 1 1 calc R . . C35 C 0.3048(2) 0.29754(8) 0.66479(14) 0.0445(5) Uani 1 1 d . . . H39 H 0.2417 0.2688 0.6579 0.067 Uiso 1 1 calc R . . H40 H 0.2717 0.3288 0.6296 0.067 Uiso 1 1 calc R . . H41 H 0.3243 0.3078 0.7274 0.067 Uiso 1 1 calc R . . O7 O -0.13415(11) 0.31280(4) 0.44672(7) 0.0270(2) Uani 1 1 d . . . C36 C -0.23852(17) 0.29034(8) 0.48264(11) 0.0345(4) Uani 1 1 d . . . H42 H -0.3020 0.3186 0.4873 0.041 Uiso 1 1 calc R . . H43 H -0.2092 0.2758 0.5427 0.041 Uiso 1 1 calc R . . C37 C -0.2959(2) 0.24622(9) 0.42276(13) 0.0448(5) Uani 1 1 d . . . H44 H -0.3250 0.2609 0.3635 0.067 Uiso 1 1 calc R . . H45 H -0.3674 0.2307 0.4467 0.067 Uiso 1 1 calc R . . H46 H -0.2327 0.2182 0.4189 0.067 Uiso 1 1 calc R . . C38 C -0.06624(17) 0.35208(7) 0.50459(10) 0.0297(3) Uani 1 1 d . . . H47 H -0.0407 0.3364 0.5643 0.036 Uiso 1 1 calc R . . H48 H -0.1206 0.3836 0.5102 0.036 Uiso 1 1 calc R . . C39 C 0.04827(18) 0.36911(7) 0.46647(12) 0.0337(4) Uani 1 1 d . . . H49 H 0.1000 0.3375 0.4590 0.050 Uiso 1 1 calc R . . H50 H 0.0974 0.3947 0.5068 0.050 Uiso 1 1 calc R . . H51 H 0.0221 0.3863 0.4088 0.050 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 C1 0.0203(7) 0.0239(7) 0.0166(6) -0.0037(5) 0.0038(5) -0.0011(5) C2 0.0249(8) 0.0340(8) 0.0200(7) -0.0013(6) 0.0076(6) 0.0051(6) C3 0.0231(8) 0.0314(8) 0.0232(7) -0.0031(6) 0.0061(6) 0.0065(6) C4 0.0184(7) 0.0222(7) 0.0197(7) -0.0035(6) 0.0022(5) 0.0028(5) C5 0.0193(7) 0.0187(6) 0.0219(7) -0.0032(5) 0.0007(5) 0.0020(5) C6 0.0194(7) 0.0192(6) 0.0202(7) -0.0006(5) 0.0001(5) 0.0009(5) C7 0.0249(8) 0.0215(7) 0.0232(7) 0.0015(6) 0.0009(6) 0.0035(6) C8 0.0280(8) 0.0226(7) 0.0198(7) 0.0039(6) 0.0028(6) 0.0013(6) C9 0.0215(7) 0.0186(6) 0.0174(6) 0.0001(5) 0.0017(5) -0.0016(5) N1 0.0185(6) 0.0196(5) 0.0161(5) -0.0011(5) 0.0022(4) 0.0016(4) N2 0.0178(6) 0.0184(5) 0.0170(5) -0.0004(5) 0.0024(4) 0.0006(4) C10 0.0231(7) 0.0217(7) 0.0162(6) -0.0008(5) 0.0037(5) -0.0001(5) C11 0.0226(7) 0.0193(6) 0.0152(6) -0.0002(5) 0.0032(5) -0.0014(5) C12 0.0276(8) 0.0239(7) 0.0201(7) 0.0028(6) 0.0053(6) 0.0040(6) C13 0.0367(9) 0.0271(8) 0.0210(7) 0.0057(6) 0.0045(6) 0.0068(7) C14 0.0436(10) 0.0336(8) 0.0190(7) 0.0063(6) 0.0108(7) 0.0071(7) C15 0.0319(9) 0.0315(8) 0.0202(7) 0.0015(6) 0.0105(6) 0.0048(7) O1 0.0219(5) 0.0222(5) 0.0134(4) 0.0013(4) 0.0048(4) 0.0040(4) C16 0.0197(7) 0.0216(7) 0.0175(6) -0.0011(5) 0.0026(5) -0.0020(5) C17 0.0181(7) 0.0229(7) 0.0143(6) -0.0014(5) 0.0026(5) -0.0024(5) C18 0.0197(7) 0.0303(7) 0.0203(7) 0.0006(6) 0.0030(6) 0.0029(6) C19 0.0214(8) 0.0377(9) 0.0254(7) -0.0009(7) 0.0093(6) 0.0012(6) C20 0.0324(9) 0.0356(8) 0.0231(7) 0.0026(7) 0.0128(7) -0.0024(7) C21 0.0292(8) 0.0262(7) 0.0211(7) 0.0041(6) 0.0067(6) -0.0005(6) O2 0.0196(5) 0.0242(5) 0.0156(5) 0.0033(4) 0.0054(4) 0.0043(4) C22 0.0209(7) 0.0258(7) 0.0188(6) -0.0010(6) 0.0018(5) 0.0054(6) C23 0.0246(8) 0.0282(8) 0.0276(8) -0.0003(6) 0.0002(6) 0.0030(6) C24 0.0214(8) 0.0414(9) 0.0313(8) 0.0004(7) 0.0003(6) 0.0041(7) C25 0.0281(9) 0.0398(9) 0.0255(8) 0.0017(7) 0.0019(6) 0.0144(7) C26 0.0351(9) 0.0260(8) 0.0309(8) -0.0011(7) 0.0049(7) 0.0105(7) C27 0.0254(8) 0.0256(7) 0.0311(8) -0.0024(6) 0.0028(6) 0.0034(6) Al1 0.0161(2) 0.01813(19) 0.01393(18) -0.00004(15) 0.00250(15) 0.00147(15) Zn1 0.02163(10) 0.02767(10) 0.01775(9) 0.00303(7) 0.00425(7) 0.00807(6) Cl1 0.02125(19) 0.0441(2) 0.02898(19) -0.00254(17) -0.00001(15) 0.00450(16) Cl2 0.0415(2) 0.0305(2) 0.02603(19) 0.00302(15) 0.00679(16) 0.01640(17) O3 0.0232(5) 0.0222(5) 0.0150(5) -0.0018(4) 0.0045(4) -0.0043(4) O4 0.0201(6) 0.0216(5) 0.0241(5) -0.0012(4) -0.0011(4) -0.0006(4) O5 0.0337(7) 0.0265(6) 0.0343(6) 0.0001(5) -0.0046(5) -0.0033(5) C28 0.0340(9) 0.0290(8) 0.0324(8) -0.0045(7) 0.0026(7) -0.0075(7) C29 0.0297(9) 0.0389(9) 0.0324(9) -0.0087(7) 0.0015(7) -0.0027(7) C30 0.0456(11) 0.0294(9) 0.0401(10) 0.0041(8) -0.0064(8) -0.0013(8) C31 0.0424(12) 0.0544(13) 0.0573(13) -0.0118(11) -0.0101(10) 0.0085(10) O6 0.0348(7) 0.0298(6) 0.0265(6) 0.0032(5) 0.0085(5) -0.0062(5) C32 0.0341(10) 0.0482(10) 0.0300(8) -0.0071(8) 0.0138(7) -0.0135(8) C33 0.0265(9) 0.0413(9) 0.0390(9) -0.0105(8) 0.0107(7) -0.0030(7) C34 0.0547(13) 0.0363(10) 0.0362(10) 0.0115(8) 0.0025(9) -0.0101(9) C35 0.0573(13) 0.0262(8) 0.0464(11) -0.0006(8) -0.0034(9) -0.0002(8) O7 0.0303(6) 0.0325(6) 0.0181(5) 0.0039(4) 0.0038(4) -0.0014(5) C36 0.0301(9) 0.0493(10) 0.0244(8) 0.0135(8) 0.0050(7) -0.0002(8) C37 0.0424(11) 0.0531(12) 0.0367(10) 0.0133(9) -0.0005(8) -0.0141(9) C38 0.0379(9) 0.0301(8) 0.0206(7) -0.0005(6) 0.0024(7) 0.0048(7) C39 0.0368(10) 0.0296(8) 0.0337(9) -0.0018(7) 0.0024(7) -0.0021(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 C1 N1 1.3543(18) . ? C1 C2 1.429(2) . ? C1 C10 1.462(2) . ? C2 C3 1.367(2) . ? C2 H1 0.9500 . ? C3 C4 1.428(2) . ? C3 H2 0.9500 . ? C4 C5 1.398(2) . ? C4 N1 1.3975(18) . ? C5 C6 1.408(2) . ? C5 C22 1.498(2) . ? C6 N2 1.3980(18) . ? C6 C7 1.417(2) . ? C7 C8 1.378(2) . ? C7 H3 0.9500 . ? C8 C9 1.420(2) . ? C8 H4 0.9500 . ? C9 N2 1.3642(18) . ? C9 C16 1.462(2) . ? N1 Al1 1.9363(12) . ? N2 Al1 1.9364(12) . ? C10 C11 1.409(2) . ? C10 C15 1.414(2) . ? C11 O1 1.3567(16) . ? C11 C12 1.399(2) . ? C12 C13 1.389(2) . ? C12 H5 0.9500 . ? C13 C14 1.392(2) . ? C13 H6 0.9500 . ? C14 C15 1.380(2) . ? C14 H7 0.9500 . ? C15 H8 0.9500 . ? O1 Al1 1.8720(10) . ? O1 Zn1 2.0339(10) . ? C16 C17 1.408(2) . ? C16 C21 1.414(2) . ? C17 O2 1.3553(16) . ? C17 C18 1.398(2) . ? C18 C19 1.385(2) . ? C18 H9 0.9500 . ? C19 C20 1.387(2) . ? C19 H10 0.9500 . ? C20 C21 1.381(2) . ? C20 H11 0.9500 . ? C21 H12 0.9500 . ? O2 Al1 1.8701(10) . ? O2 Zn1 2.0296(10) . ? C22 C23 1.391(2) . ? C22 C27 1.397(2) . ? C23 C24 1.391(2) . ? C23 H13 0.9500 . ? C24 C25 1.391(3) . ? C24 H14 0.9500 . ? C25 C26 1.381(3) . ? C25 H15 0.9500 . ? C26 C27 1.394(2) . ? C26 H16 0.9500 . ? C27 H17 0.9500 . ? Al1 O3 1.9246(11) . ? Al1 O4 1.9652(12) . ? Al1 Zn1 3.0019(4) . ? Zn1 Cl2 2.1815(4) . ? Zn1 Cl1 2.2303(5) . ? O3 H18 0.78(2) . ? O3 H19 0.80(3) . ? O4 H20 0.78(3) . ? O4 H21 0.78(3) . ? O5 C30 1.426(2) . ? O5 C28 1.441(2) . ? C28 C29 1.509(3) . ? C28 H22 0.9900 . ? C28 H23 0.9900 . ? C29 H24 0.9800 . ? C29 H25 0.9800 . ? C29 H26 0.9800 . ? C30 C31 1.499(3) . ? C30 H27 0.9900 . ? C30 H28 0.9900 . ? C31 H29 0.9800 . ? C31 H30 0.9800 . ? C31 H31 0.9800 . ? O6 C34 1.428(2) . ? O6 C32 1.437(2) . ? C32 C33 1.494(3) . ? C32 H32 0.9900 . ? C32 H33 0.9900 . ? C33 H34 0.9800 . ? C33 H35 0.9800 . ? C33 H36 0.9800 . ? C34 C35 1.495(3) . ? C34 H37 0.9900 . ? C34 H38 0.9900 . ? C35 H39 0.9800 . ? C35 H40 0.9800 . ? C35 H41 0.9800 . ? O7 C36 1.436(2) . ? O7 C38 1.437(2) . ? C36 C37 1.497(3) . ? C36 H42 0.9900 . ? C36 H43 0.9900 . ? C37 H44 0.9800 . ? C37 H45 0.9800 . ? C37 H46 0.9800 . ? C38 C39 1.502(2) . ? C38 H47 0.9900 . ? C38 H48 0.9900 . ? C39 H49 0.9800 . ? C39 H50 0.9800 . ? C39 H51 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 N1 C1 C2 110.04(13) . . ? N1 C1 C10 123.79(13) . . ? C2 C1 C10 126.14(13) . . ? C3 C2 C1 107.06(13) . . ? C3 C2 H1 126.5 . . ? C1 C2 H1 126.5 . . ? C2 C3 C4 107.34(13) . . ? C2 C3 H2 126.3 . . ? C4 C3 H2 126.3 . . ? C5 C4 N1 124.27(13) . . ? C5 C4 C3 127.13(14) . . ? N1 C4 C3 108.60(13) . . ? C4 C5 C6 125.28(13) . . ? C4 C5 C22 117.48(13) . . ? C6 C5 C22 117.21(13) . . ? N2 C6 C5 124.01(13) . . ? N2 C6 C7 108.78(13) . . ? C5 C6 C7 127.20(14) . . ? C8 C7 C6 107.47(13) . . ? C8 C7 H3 126.3 . . ? C6 C7 H3 126.3 . . ? C7 C8 C9 106.93(13) . . ? C7 C8 H4 126.5 . . ? C9 C8 H4 126.5 . . ? N2 C9 C8 110.06(13) . . ? N2 C9 C16 123.61(13) . . ? C8 C9 C16 126.28(13) . . ? C1 N1 C4 106.95(12) . . ? C1 N1 Al1 126.96(10) . . ? C4 N1 Al1 126.07(10) . . ? C9 N2 C6 106.75(12) . . ? C9 N2 Al1 126.69(10) . . ? C6 N2 Al1 125.89(10) . . ? C11 C10 C15 117.61(14) . . ? C11 C10 C1 123.17(13) . . ? C15 C10 C1 119.21(13) . . ? O1 C11 C12 118.44(13) . . ? O1 C11 C10 121.54(13) . . ? C12 C11 C10 120.01(13) . . ? C13 C12 C11 120.85(14) . . ? C13 C12 H5 119.6 . . ? C11 C12 H5 119.6 . . ? C12 C13 C14 119.93(15) . . ? C12 C13 H6 120.0 . . ? C14 C13 H6 120.0 . . ? C15 C14 C13 119.50(14) . . ? C15 C14 H7 120.3 . . ? C13 C14 H7 120.3 . . ? C14 C15 C10 122.05(14) . . ? C14 C15 H8 119.0 . . ? C10 C15 H8 119.0 . . ? C11 O1 Al1 131.04(9) . . ? C11 O1 Zn1 123.80(9) . . ? Al1 O1 Zn1 100.37(4) . . ? C17 C16 C21 117.58(13) . . ? C17 C16 C9 123.60(13) . . ? C21 C16 C9 118.78(13) . . ? O2 C17 C18 118.52(13) . . ? O2 C17 C16 121.38(13) . . ? C18 C17 C16 120.08(13) . . ? C19 C18 C17 120.78(14) . . ? C19 C18 H9 119.6 . . ? C17 C18 H9 119.6 . . ? C20 C19 C18 120.11(15) . . ? C20 C19 H10 119.9 . . ? C18 C19 H10 119.9 . . ? C19 C20 C21 119.58(14) . . ? C19 C20 H11 120.2 . . ? C21 C20 H11 120.2 . . ? C20 C21 C16 121.86(15) . . ? C20 C21 H12 119.1 . . ? C16 C21 H12 119.1 . . ? C17 O2 Al1 132.16(9) . . ? C17 O2 Zn1 124.97(9) . . ? Al1 O2 Zn1 100.59(4) . . ? C23 C22 C27 119.08(14) . . ? C23 C22 C5 119.76(14) . . ? C27 C22 C5 121.15(14) . . ? C22 C23 C24 120.65(15) . . ? C22 C23 H13 119.7 . . ? C24 C23 H13 119.7 . . ? C23 C24 C25 119.77(16) . . ? C23 C24 H14 120.1 . . ? C25 C24 H14 120.1 . . ? C26 C25 C24 120.14(15) . . ? C26 C25 H15 119.9 . . ? C24 C25 H15 119.9 . . ? C25 C26 C27 120.10(16) . . ? C25 C26 H16 119.9 . . ? C27 C26 H16 120.0 . . ? C22 C27 C26 120.26(16) . . ? C22 C27 H17 119.9 . . ? C26 C27 H17 119.9 . . ? O2 Al1 O1 82.50(4) . . ? O2 Al1 O3 89.73(5) . . ? O1 Al1 O3 89.89(5) . . ? O2 Al1 N2 92.05(5) . . ? O1 Al1 N2 174.41(5) . . ? O3 Al1 N2 91.34(5) . . ? O2 Al1 N1 174.32(5) . . ? O1 Al1 N1 91.83(5) . . ? O3 Al1 N1 90.23(5) . . ? N2 Al1 N1 93.63(5) . . ? O2 Al1 O4 89.10(5) . . ? O1 Al1 O4 86.48(5) . . ? O3 Al1 O4 176.30(5) . . ? N2 Al1 O4 92.21(5) . . ? N1 Al1 O4 90.59(5) . . ? O2 Al1 Zn1 41.65(3) . . ? O1 Al1 Zn1 41.80(3) . . ? O3 Al1 Zn1 96.67(4) . . ? N2 Al1 Zn1 132.62(4) . . ? N1 Al1 Zn1 132.76(4) . . ? O4 Al1 Zn1 80.14(4) . . ? O2 Zn1 O1 74.77(4) . . ? O2 Zn1 Cl2 116.29(3) . . ? O1 Zn1 Cl2 122.40(3) . . ? O2 Zn1 Cl1 107.38(3) . . ? O1 Zn1 Cl1 101.73(3) . . ? Cl2 Zn1 Cl1 123.558(18) . . ? O2 Zn1 Al1 37.76(3) . . ? O1 Zn1 Al1 37.84(3) . . ? Cl2 Zn1 Al1 134.018(16) . . ? Cl1 Zn1 Al1 102.407(15) . . ? Al1 O3 H18 122.7(16) . . ? Al1 O3 H19 128.2(17) . . ? H18 O3 H19 107(2) . . ? Al1 O4 H20 113.5(16) . . ? Al1 O4 H21 124.8(18) . . ? H20 O4 H21 111(2) . . ? C30 O5 C28 114.05(13) . . ? O5 C28 C29 108.47(13) . . ? O5 C28 H22 110.0 . . ? C29 C28 H22 110.0 . . ? O5 C28 H23 110.0 . . ? C29 C28 H23 110.0 . . ? H22 C28 H23 108.4 . . ? C28 C29 H24 109.5 . . ? C28 C29 H25 109.5 . . ? H24 C29 H25 109.5 . . ? C28 C29 H26 109.5 . . ? H24 C29 H26 109.5 . . ? H25 C29 H26 109.5 . . ? O5 C30 C31 112.70(17) . . ? O5 C30 H27 109.1 . . ? C31 C30 H27 109.1 . . ? O5 C30 H28 109.1 . . ? C31 C30 H28 109.1 . . ? H27 C30 H28 107.8 . . ? C30 C31 H29 109.5 . . ? C30 C31 H30 109.5 . . ? H29 C31 H30 109.5 . . ? C30 C31 H31 109.5 . . ? H29 C31 H31 109.5 . . ? H30 C31 H31 109.5 . . ? C34 O6 C32 112.94(14) . . ? O6 C32 C33 108.98(14) . . ? O6 C32 H32 109.9 . . ? C33 C32 H32 109.9 . . ? O6 C32 H33 109.9 . . ? C33 C32 H33 109.9 . . ? H32 C32 H33 108.3 . . ? C32 C33 H34 109.5 . . ? C32 C33 H35 109.5 . . ? H34 C33 H35 109.5 . . ? C32 C33 H36 109.5 . . ? H34 C33 H36 109.5 . . ? H35 C33 H36 109.5 . . ? O6 C34 C35 108.81(15) . . ? O6 C34 H37 109.9 . . ? C35 C34 H37 109.9 . . ? O6 C34 H38 109.9 . . ? C35 C34 H38 109.9 . . ? H37 C34 H38 108.3 . . ? C34 C35 H39 109.5 . . ? C34 C35 H40 109.5 . . ? H39 C35 H40 109.5 . . ? C34 C35 H41 109.5 . . ? H39 C35 H41 109.5 . . ? H40 C35 H41 109.5 . . ? C36 O7 C38 112.41(13) . . ? O7 C36 C37 108.85(15) . . ? O7 C36 H42 109.9 . . ? C37 C36 H42 109.9 . . ? O7 C36 H43 109.9 . . ? C37 C36 H43 109.9 . . ? H42 C36 H43 108.3 . . ? C36 C37 H44 109.5 . . ? C36 C37 H45 109.5 . . ? H44 C37 H45 109.5 . . ? C36 C37 H46 109.5 . . ? H44 C37 H46 109.5 . . ? H45 C37 H46 109.5 . . ? O7 C38 C39 108.75(13) . . ? O7 C38 H47 109.9 . . ? C39 C38 H47 109.9 . . ? O7 C38 H48 109.9 . . ? C39 C38 H48 109.9 . . ? H47 C38 H48 108.3 . . ? C38 C39 H49 109.5 . . ? C38 C39 H50 109.5 . . ? H49 C39 H50 109.5 . . ? C38 C39 H51 109.5 . . ? H49 C39 H51 109.5 . . ? H50 C39 H51 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 N1 C1 C2 C3 -0.18(18) . . . . ? C10 C1 C2 C3 -178.37(14) . . . . ? C1 C2 C3 C4 0.05(18) . . . . ? C2 C3 C4 C5 179.15(15) . . . . ? C2 C3 C4 N1 0.08(18) . . . . ? N1 C4 C5 C6 3.9(2) . . . . ? C3 C4 C5 C6 -175.00(15) . . . . ? N1 C4 C5 C22 -173.84(13) . . . . ? C3 C4 C5 C22 7.2(2) . . . . ? C4 C5 C6 N2 -0.7(2) . . . . ? C22 C5 C6 N2 177.03(13) . . . . ? C4 C5 C6 C7 -179.39(15) . . . . ? C22 C5 C6 C7 -1.6(2) . . . . ? N2 C6 C7 C8 0.70(17) . . . . ? C5 C6 C7 C8 179.51(14) . . . . ? C6 C7 C8 C9 -0.92(17) . . . . ? C7 C8 C9 N2 0.85(17) . . . . ? C7 C8 C9 C16 -176.68(14) . . . . ? C2 C1 N1 C4 0.22(16) . . . . ? C10 C1 N1 C4 178.47(13) . . . . ? C2 C1 N1 Al1 179.05(10) . . . . ? C10 C1 N1 Al1 -2.7(2) . . . . ? C5 C4 N1 C1 -179.29(14) . . . . ? C3 C4 N1 C1 -0.19(16) . . . . ? C5 C4 N1 Al1 1.9(2) . . . . ? C3 C4 N1 Al1 -179.03(10) . . . . ? C8 C9 N2 C6 -0.41(16) . . . . ? C16 C9 N2 C6 177.19(13) . . . . ? C8 C9 N2 Al1 -171.42(10) . . . . ? C16 C9 N2 Al1 6.2(2) . . . . ? C5 C6 N2 C9 -179.03(13) . . . . ? C7 C6 N2 C9 -0.17(16) . . . . ? C5 C6 N2 Al1 -7.9(2) . . . . ? C7 C6 N2 Al1 170.93(10) . . . . ? N1 C1 C10 C11 4.6(2) . . . . ? C2 C1 C10 C11 -177.49(15) . . . . ? N1 C1 C10 C15 -174.19(14) . . . . ? C2 C1 C10 C15 3.8(2) . . . . ? C15 C10 C11 O1 -176.84(14) . . . . ? C1 C10 C11 O1 4.4(2) . . . . ? C15 C10 C11 C12 2.1(2) . . . . ? C1 C10 C11 C12 -176.61(14) . . . . ? O1 C11 C12 C13 178.43(14) . . . . ? C10 C11 C12 C13 -0.6(2) . . . . ? C11 C12 C13 C14 -1.5(3) . . . . ? C12 C13 C14 C15 1.9(3) . . . . ? C13 C14 C15 C10 -0.3(3) . . . . ? C11 C10 C15 C14 -1.7(2) . . . . ? C1 C10 C15 C14 177.08(15) . . . . ? C12 C11 O1 Al1 165.12(11) . . . . ? C10 C11 O1 Al1 -15.9(2) . . . . ? C12 C11 O1 Zn1 14.66(18) . . . . ? C10 C11 O1 Zn1 -166.33(10) . . . . ? N2 C9 C16 C17 -7.2(2) . . . . ? C8 C9 C16 C17 169.96(14) . . . . ? N2 C9 C16 C21 175.38(14) . . . . ? C8 C9 C16 C21 -7.4(2) . . . . ? C21 C16 C17 O2 178.84(13) . . . . ? C9 C16 C17 O2 1.4(2) . . . . ? C21 C16 C17 C18 0.6(2) . . . . ? C9 C16 C17 C18 -176.79(14) . . . . ? O2 C17 C18 C19 -179.46(14) . . . . ? C16 C17 C18 C19 -1.2(2) . . . . ? C17 C18 C19 C20 0.8(2) . . . . ? C18 C19 C20 C21 0.2(3) . . . . ? C19 C20 C21 C16 -0.8(3) . . . . ? C17 C16 C21 C20 0.4(2) . . . . ? C9 C16 C21 C20 177.89(15) . . . . ? C18 C17 O2 Al1 -176.25(11) . . . . ? C16 C17 O2 Al1 5.5(2) . . . . ? C18 C17 O2 Zn1 -16.88(18) . . . . ? C16 C17 O2 Zn1 164.87(10) . . . . ? C4 C5 C22 C23 65.03(19) . . . . ? C6 C5 C22 C23 -112.92(16) . . . . ? C4 C5 C22 C27 -116.07(17) . . . . ? C6 C5 C22 C27 65.98(19) . . . . ? C27 C22 C23 C24 0.6(2) . . . . ? C5 C22 C23 C24 179.50(15) . . . . ? C22 C23 C24 C25 0.0(3) . . . . ? C23 C24 C25 C26 -0.4(3) . . . . ? C24 C25 C26 C27 0.2(3) . . . . ? C23 C22 C27 C26 -0.8(2) . . . . ? C5 C22 C27 C26 -179.70(15) . . . . ? C25 C26 C27 C22 0.4(3) . . . . ? C17 O2 Al1 O1 173.38(13) . . . . ? Zn1 O2 Al1 O1 10.46(5) . . . . ? C17 O2 Al1 O3 -96.70(13) . . . . ? Zn1 O2 Al1 O3 100.38(5) . . . . ? C17 O2 Al1 N2 -5.37(13) . . . . ? Zn1 O2 Al1 N2 -168.29(5) . . . . ? C17 O2 Al1 N1 173.8(5) . . . . ? Zn1 O2 Al1 N1 10.9(6) . . . . ? C17 O2 Al1 O4 86.81(13) . . . . ? Zn1 O2 Al1 O4 -76.11(5) . . . . ? C17 O2 Al1 Zn1 162.92(15) . . . . ? C11 O1 Al1 O2 -165.81(13) . . . . ? Zn1 O1 Al1 O2 -10.43(5) . . . . ? C11 O1 Al1 O3 104.45(12) . . . . ? Zn1 O1 Al1 O3 -100.17(5) . . . . ? C11 O1 Al1 N2 -152.9(5) . . . . ? Zn1 O1 Al1 N2 2.5(6) . . . . ? C11 O1 Al1 N1 14.23(13) . . . . ? Zn1 O1 Al1 N1 169.61(5) . . . . ? C11 O1 Al1 O4 -76.25(12) . . . . ? Zn1 O1 Al1 O4 79.13(5) . . . . ? C11 O1 Al1 Zn1 -155.38(15) . . . . ? C9 N2 Al1 O2 -0.60(12) . . . . ? C6 N2 Al1 O2 -169.95(12) . . . . ? C9 N2 Al1 O1 -13.4(6) . . . . ? C6 N2 Al1 O1 177.2(5) . . . . ? C9 N2 Al1 O3 89.18(12) . . . . ? C6 N2 Al1 O3 -80.18(12) . . . . ? C9 N2 Al1 N1 179.49(12) . . . . ? C6 N2 Al1 N1 10.13(12) . . . . ? C9 N2 Al1 O4 -89.78(12) . . . . ? C6 N2 Al1 O4 100.87(12) . . . . ? C9 N2 Al1 Zn1 -11.16(14) . . . . ? C6 N2 Al1 Zn1 179.49(9) . . . . ? C1 N1 Al1 O2 -5.0(6) . . . . ? C4 N1 Al1 O2 173.6(5) . . . . ? C1 N1 Al1 O1 -4.64(12) . . . . ? C4 N1 Al1 O1 173.98(12) . . . . ? C1 N1 Al1 O3 -94.53(12) . . . . ? C4 N1 Al1 O3 84.08(12) . . . . ? C1 N1 Al1 N2 174.12(12) . . . . ? C4 N1 Al1 N2 -7.27(12) . . . . ? C1 N1 Al1 O4 81.86(12) . . . . ? C4 N1 Al1 O4 -99.52(12) . . . . ? C1 N1 Al1 Zn1 4.79(15) . . . . ? C4 N1 Al1 Zn1 -176.60(9) . . . . ? C17 O2 Zn1 O1 -174.48(11) . . . . ? Al1 O2 Zn1 O1 -9.88(4) . . . . ? C17 O2 Zn1 Cl2 66.51(11) . . . . ? Al1 O2 Zn1 Cl2 -128.89(4) . . . . ? C17 O2 Zn1 Cl1 -76.68(11) . . . . ? Al1 O2 Zn1 Cl1 87.91(4) . . . . ? C17 O2 Zn1 Al1 -164.59(13) . . . . ? C11 O1 Zn1 O2 167.65(11) . . . . ? Al1 O1 Zn1 O2 9.87(4) . . . . ? C11 O1 Zn1 Cl2 -80.58(11) . . . . ? Al1 O1 Zn1 Cl2 121.64(4) . . . . ? C11 O1 Zn1 Cl1 62.60(10) . . . . ? Al1 O1 Zn1 Cl1 -95.18(4) . . . . ? C11 O1 Zn1 Al1 157.79(13) . . . . ? O1 Al1 Zn1 O2 -164.34(7) . . . . ? O3 Al1 Zn1 O2 -82.02(6) . . . . ? N2 Al1 Zn1 O2 16.00(7) . . . . ? N1 Al1 Zn1 O2 -178.55(8) . . . . ? O4 Al1 Zn1 O2 99.87(6) . . . . ? O2 Al1 Zn1 O1 164.34(7) . . . . ? O3 Al1 Zn1 O1 82.31(6) . . . . ? N2 Al1 Zn1 O1 -179.67(7) . . . . ? N1 Al1 Zn1 O1 -14.21(7) . . . . ? O4 Al1 Zn1 O1 -95.79(6) . . . . ? O2 Al1 Zn1 Cl2 76.01(5) . . . . ? O1 Al1 Zn1 Cl2 -88.32(5) . . . . ? O3 Al1 Zn1 Cl2 -6.01(4) . . . . ? N2 Al1 Zn1 Cl2 92.01(6) . . . . ? N1 Al1 Zn1 Cl2 -102.53(6) . . . . ? O4 Al1 Zn1 Cl2 175.89(4) . . . . ? O2 Al1 Zn1 Cl1 -102.45(5) . . . . ? O1 Al1 Zn1 Cl1 93.22(5) . . . . ? O3 Al1 Zn1 Cl1 175.53(4) . . . . ? N2 Al1 Zn1 Cl1 -86.45(5) . . . . ? N1 Al1 Zn1 Cl1 79.01(6) . . . . ? O4 Al1 Zn1 Cl1 -2.57(4) . . . . ? C30 O5 C28 C29 -177.39(15) . . . . ? C28 O5 C30 C31 -78.5(2) . . . . ? C34 O6 C32 C33 175.62(15) . . . . ? C32 O6 C34 C35 -179.69(15) . . . . ? C38 O7 C36 C37 -174.49(14) . . . . ? C36 O7 C38 C39 174.21(14) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.460 _refine_diff_density_min -0.494 _refine_diff_density_rms 0.069 # Attachment '_1aAl_2Zn_OAc_2_revised.CIF' data_a _database_code_depnum_ccdc_archive 'CCDC 708973' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C63 H55 Al2 Cl3 N4 O12 Zn' _chemical_formula_weight 1285.79 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' Al Al 0.0645 0.0514 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.2352(7) _cell_length_b 14.0083(10) _cell_length_c 19.4195(13) _cell_angle_alpha 70.594(2) _cell_angle_beta 89.998(2) _cell_angle_gamma 87.1542(18) _cell_volume 2878.7(3) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.483 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1328 _exptl_absorpt_coefficient_mu 0.666 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8784 _exptl_absorpt_correction_T_max 0.9868 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28385 _diffrn_reflns_av_R_equivalents 0.1202 _diffrn_reflns_av_sigmaI/netI 0.1728 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.09 _diffrn_reflns_theta_max 27.48 _reflns_number_total 12999 _reflns_number_gt 5850 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+4.9557P] 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 12999 _refine_ls_number_parameters 777 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1942 _refine_ls_R_factor_gt 0.0777 _refine_ls_wR_factor_ref 0.2200 _refine_ls_wR_factor_gt 0.1492 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.057 _refine_ls_shift/su_max 0.008 _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 0.3414(4) -0.3057(4) 1.0497(3) 0.0333(13) Uani 1 1 d . . . N2 N 0.2748(4) -0.1927(4) 0.9059(3) 0.0316(13) Uani 1 1 d . . . C1 C 0.3632(5) -0.3430(5) 1.1228(4) 0.0310(15) Uani 1 1 d . . . C2 C 0.3519(6) -0.4500(5) 1.1483(4) 0.0352(16) Uani 1 1 d . . . H1 H 0.3626 -0.4944 1.1972 0.042 Uiso 1 1 calc R . . C3 C 0.3224(6) -0.4768(5) 1.0887(4) 0.0354(16) Uani 1 1 d . . . H2 H 0.3092 -0.5434 1.0891 0.043 Uiso 1 1 calc R . . C4 C 0.3154(6) -0.3887(5) 1.0272(4) 0.0333(15) Uani 1 1 d . . . C5 C 0.2737(5) -0.3784(5) 0.9569(4) 0.0318(15) Uani 1 1 d . . . C6 C 0.2517(5) -0.2881(5) 0.9007(4) 0.0327(15) Uani 1 1 d . . . C7 C 0.1969(5) -0.2696(5) 0.8305(4) 0.0382(17) Uani 1 1 d . . . H3 H 0.1717 -0.3201 0.8119 0.046 Uiso 1 1 calc R . . C8 C 0.1868(6) -0.1687(5) 0.7952(4) 0.0372(16) Uani 1 1 d . . . H4 H 0.1544 -0.1359 0.7475 0.045 Uiso 1 1 calc R . . C9 C 0.2337(5) -0.1203(5) 0.8429(4) 0.0316(15) Uani 1 1 d . . . O1 O 0.4233(4) -0.1324(3) 1.0613(2) 0.0313(10) Uani 1 1 d . . . O2 O 0.3665(3) -0.0322(3) 0.9332(2) 0.0304(10) Uani 1 1 d . . . C10 C 0.3867(5) -0.2792(5) 1.1656(3) 0.0297(14) Uani 1 1 d . . . C11 C 0.4117(5) -0.1759(5) 1.1340(3) 0.0277(14) Uani 1 1 d . . . C12 C 0.4277(5) -0.1172(5) 1.1791(3) 0.0308(15) Uani 1 1 d . . . H5 H 0.4411 -0.0472 1.1574 0.037 Uiso 1 1 calc R . . C13 C 0.4244(5) -0.1587(5) 1.2539(4) 0.0342(15) Uani 1 1 d . . . H6 H 0.4358 -0.1176 1.2834 0.041 Uiso 1 1 calc R . . C14 C 0.4044(6) -0.2601(5) 1.2859(4) 0.0371(16) Uani 1 1 d . . . H7 H 0.4044 -0.2900 1.3376 0.045 Uiso 1 1 calc R . . C15 C 0.3847(5) -0.3171(5) 1.2424(4) 0.0356(16) Uani 1 1 d . . . H8 H 0.3687 -0.3864 1.2654 0.043 Uiso 1 1 calc R . . C16 C 0.2394(5) -0.0130(5) 0.8297(3) 0.0296(14) Uani 1 1 d . . . C17 C 0.3002(5) 0.0281(5) 0.8758(3) 0.0296(15) Uani 1 1 d . . . C18 C 0.2944(5) 0.1318(5) 0.8610(4) 0.0324(15) Uani 1 1 d . . . H9 H 0.3349 0.1588 0.8927 0.039 Uiso 1 1 calc R . . C19 C 0.2317(5) 0.1971(5) 0.8016(4) 0.0344(16) Uani 1 1 d . . . H10 H 0.2294 0.2681 0.7924 0.041 Uiso 1 1 calc R . . C20 C 0.1721(5) 0.1577(5) 0.7555(4) 0.0357(16) Uani 1 1 d . . . H11 H 0.1289 0.2021 0.7143 0.043 Uiso 1 1 calc R . . C21 C 0.1751(5) 0.0541(5) 0.7690(4) 0.0337(15) Uani 1 1 d . . . H12 H 0.1334 0.0280 0.7372 0.040 Uiso 1 1 calc R . . C22 C 0.2452(6) -0.4724(5) 0.9427(4) 0.0388(17) Uani 1 1 d . . . C23 C 0.1273(6) -0.4972(5) 0.9422(4) 0.0438(19) Uani 1 1 d . . . H13 H 0.0658 -0.4537 0.9509 0.053 Uiso 1 1 calc R . . C24 C 0.0978(6) -0.5860(6) 0.9290(4) 0.0462(19) Uani 1 1 d . . . H14 H 0.0172 -0.6040 0.9309 0.055 Uiso 1 1 calc R . . C25 C 0.1863(6) -0.6466(5) 0.9133(4) 0.0426(18) Uani 1 1 d . . . H15 H 0.1665 -0.7062 0.9037 0.051 Uiso 1 1 calc R . . C26 C 0.3030(6) -0.6216(5) 0.9116(4) 0.0411(18) Uani 1 1 d . . . H16 H 0.3637 -0.6634 0.9002 0.049 Uiso 1 1 calc R . . C27 C 0.3325(6) -0.5356(5) 0.9263(4) 0.0386(17) Uani 1 1 d . . . H17 H 0.4137 -0.5193 0.9252 0.046 Uiso 1 1 calc R . . Al1 Al 0.35160(16) -0.16821(15) 0.98704(11) 0.0299(5) Uani 1 1 d . . . Zn1 Zn 0.5000 0.0000 1.0000 0.0272(3) Uani 1 2 d S . . C28 C 0.7015(6) -0.2127(5) 0.9134(4) 0.0392(17) Uani 1 1 d . . . H18 H 0.7054 -0.1749 0.8610 0.059 Uiso 1 1 calc R . . H19 H 0.6854 -0.2834 0.9204 0.059 Uiso 1 1 calc R . . H20 H 0.7778 -0.2102 0.9371 0.059 Uiso 1 1 calc R . . C29 C 0.6030(5) -0.1661(5) 0.9467(3) 0.0273(14) Uani 1 1 d . . . O3 O 0.6248(3) -0.0886(3) 0.9625(2) 0.0278(10) Uani 1 1 d . . . O4 O 0.5030(3) -0.2047(3) 0.9536(2) 0.0282(10) Uani 1 1 d . . . C30 C 0.0889(6) -0.1916(6) 1.0262(4) 0.0472(19) Uani 1 1 d . . . H21 H 0.0722 -0.2027 0.9800 0.071 Uiso 1 1 calc R . . H22 H 0.0208 -0.1542 1.0385 0.071 Uiso 1 1 calc R . . H23 H 0.1024 -0.2572 1.0650 0.071 Uiso 1 1 calc R . . O5 O 0.1943(3) -0.1337(3) 1.0189(2) 0.0347(11) Uani 1 1 d . . . C31 C 0.1053(7) 0.0011(6) 1.1230(4) 0.057(2) Uani 1 1 d . . . H24 H 0.1624 -0.0461 1.1575 0.086 Uiso 1 1 calc R . . H25 H 0.0290 -0.0308 1.1253 0.086 Uiso 1 1 calc R . . H26 H 0.0935 0.0629 1.1357 0.086 Uiso 1 1 calc R . . O6 O 0.1504(4) 0.0262(4) 1.0505(3) 0.0415(12) Uani 1 1 d . . . H54 H 0.2144 0.0557 1.0481 0.062 Uiso 1 1 calc R . . N3 N 0.3549(4) -0.3181(4) 0.5760(3) 0.0266(12) Uani 1 1 d . . . N4 N 0.2446(4) -0.2109(4) 0.4423(3) 0.0255(11) Uani 1 1 d . . . C32 C 0.4034(5) -0.3526(5) 0.6442(3) 0.0271(14) Uani 1 1 d . . . C33 C 0.4088(5) -0.4604(5) 0.6713(4) 0.0335(15) Uani 1 1 d . . . H27 H 0.4376 -0.5025 0.7181 0.040 Uiso 1 1 calc R . . C34 C 0.3642(5) -0.4922(5) 0.6169(4) 0.0333(15) Uani 1 1 d . . . H28 H 0.3584 -0.5604 0.6188 0.040 Uiso 1 1 calc R . . C35 C 0.3288(5) -0.4045(5) 0.5578(4) 0.0292(14) Uani 1 1 d . . . C36 C 0.2672(5) -0.3982(5) 0.4940(3) 0.0271(14) Uani 1 1 d . . . C37 C 0.2223(5) -0.3068(5) 0.4417(3) 0.0293(15) Uani 1 1 d . . . C38 C 0.1485(5) -0.2969(5) 0.3806(4) 0.0329(15) Uani 1 1 d . . . H29 H 0.1184 -0.3510 0.3678 0.040 Uiso 1 1 calc R . . C39 C 0.1282(5) -0.1962(5) 0.3431(4) 0.0343(15) Uani 1 1 d . . . H30 H 0.0819 -0.1669 0.2995 0.041 Uiso 1 1 calc R . . C40 C 0.1904(5) -0.1429(5) 0.3825(3) 0.0277(14) Uani 1 1 d . . . O7 O 0.4410(3) -0.1374(3) 0.5748(2) 0.0258(9) Uani 1 1 d . . . O8 O 0.3439(3) -0.0427(3) 0.4556(2) 0.0284(10) Uani 1 1 d . . . C41 C 0.4377(5) -0.2856(5) 0.6838(3) 0.0265(14) Uani 1 1 d . . . C42 C 0.4508(5) -0.1803(5) 0.6481(3) 0.0262(14) Uani 1 1 d . . . C43 C 0.4743(5) -0.1192(5) 0.6897(3) 0.0273(14) Uani 1 1 d . . . H31 H 0.4780 -0.0482 0.6663 0.033 Uiso 1 1 calc R . . C44 C 0.4924(6) -0.1599(5) 0.7640(4) 0.0368(16) Uani 1 1 d . . . H32 H 0.5104 -0.1171 0.7912 0.044 Uiso 1 1 calc R . . C45 C 0.4847(6) -0.2633(5) 0.7997(4) 0.0343(15) Uani 1 1 d . . . H33 H 0.4983 -0.2916 0.8509 0.041 Uiso 1 1 calc R . . C46 C 0.4567(5) -0.3248(5) 0.7592(3) 0.0335(15) Uani 1 1 d . . . H34 H 0.4503 -0.3953 0.7836 0.040 Uiso 1 1 calc R . . C47 C 0.1973(5) -0.0344(5) 0.3639(3) 0.0275(14) Uani 1 1 d . . . C48 C 0.2705(5) 0.0134(5) 0.4000(3) 0.0260(14) Uani 1 1 d . . . C49 C 0.2713(5) 0.1191(5) 0.3783(4) 0.0302(15) Uani 1 1 d . . . H35 H 0.3202 0.1498 0.4040 0.036 Uiso 1 1 calc R . . C50 C 0.2022(5) 0.1789(5) 0.3204(4) 0.0324(15) Uani 1 1 d . . . H36 H 0.2038 0.2506 0.3059 0.039 Uiso 1 1 calc R . . C51 C 0.1296(6) 0.1342(5) 0.2829(4) 0.0356(16) Uani 1 1 d . . . H37 H 0.0821 0.1751 0.2424 0.043 Uiso 1 1 calc R . . C52 C 0.1274(5) 0.0296(5) 0.3053(4) 0.0350(16) Uani 1 1 d . . . H38 H 0.0763 0.0000 0.2800 0.042 Uiso 1 1 calc R . . C53 C 0.2414(5) -0.4922(5) 0.4797(3) 0.0286(14) Uani 1 1 d . . . C54 C 0.1419(5) -0.5483(5) 0.5096(4) 0.0341(16) Uani 1 1 d . . . H39 H 0.0942 -0.5295 0.5439 0.041 Uiso 1 1 calc R . . C55 C 0.1129(6) -0.6301(5) 0.4897(4) 0.0397(17) Uani 1 1 d . . . H40 H 0.0444 -0.6661 0.5092 0.048 Uiso 1 1 calc R . . C56 C 0.1832(6) -0.6596(5) 0.4414(4) 0.0370(16) Uani 1 1 d . . . H41 H 0.1621 -0.7153 0.4273 0.044 Uiso 1 1 calc R . . C57 C 0.2834(6) -0.6092(5) 0.4137(4) 0.0338(16) Uani 1 1 d . . . H42 H 0.3329 -0.6314 0.3816 0.041 Uiso 1 1 calc R . . C58 C 0.3123(6) -0.5261(5) 0.4324(4) 0.0367(16) Uani 1 1 d . . . H43 H 0.3817 -0.4914 0.4128 0.044 Uiso 1 1 calc R . . Al2 Al 0.34613(15) -0.17892(14) 0.51193(11) 0.0266(4) Uani 1 1 d . . . Zn2 Zn 0.5000 0.0000 0.5000 0.0257(3) Uani 1 2 d S . . C59 C 0.6571(5) -0.2106(5) 0.3964(4) 0.0352(16) Uani 1 1 d . . . H44 H 0.6671 -0.2841 0.4204 0.053 Uiso 1 1 calc R . . H45 H 0.7348 -0.1806 0.3928 0.053 Uiso 1 1 calc R . . H46 H 0.6227 -0.1958 0.3474 0.053 Uiso 1 1 calc R . . C60 C 0.5753(5) -0.1664(5) 0.4405(3) 0.0265(14) Uani 1 1 d . . . O9 O 0.6053(3) -0.0868(3) 0.4518(2) 0.0277(10) Uani 1 1 d . . . O10 O 0.4802(3) -0.2099(3) 0.4621(2) 0.0271(10) Uani 1 1 d . . . C61 C 0.1186(5) -0.2226(5) 0.6009(4) 0.0394(17) Uani 1 1 d . . . H47 H 0.1026 -0.2690 0.5742 0.059 Uiso 1 1 calc R . . H48 H 0.0442 -0.1863 0.6062 0.059 Uiso 1 1 calc R . . H49 H 0.1519 -0.2614 0.6494 0.059 Uiso 1 1 calc R . . O11 O 0.2022(3) -0.1512(3) 0.5615(2) 0.0300(10) Uani 1 1 d . . . C62 C 0.0935(6) 0.0736(6) 0.5534(4) 0.0468(19) Uani 1 1 d . . . H50 H 0.0813 0.1339 0.5680 0.070 Uiso 1 1 calc R . . H51 H 0.0191 0.0383 0.5591 0.070 Uiso 1 1 calc R . . H52 H 0.1174 0.0940 0.5023 0.070 Uiso 1 1 calc R . . O12 O 0.1852(4) 0.0071(3) 0.5987(3) 0.0369(11) Uani 1 1 d . . . H55 H 0.2523 0.0290 0.5843 0.055 Uiso 1 1 calc R . . C63 C -0.0358(7) -0.5108(6) 0.7264(5) 0.063(2) Uani 1 1 d . . . H53 H -0.0874 -0.4895 0.6814 0.075 Uiso 1 1 calc R . . Cl1 Cl -0.07127(17) -0.63346(17) 0.77887(12) 0.0575(6) Uani 1 1 d . . . Cl2 Cl 0.1118(2) -0.5076(2) 0.69909(15) 0.0843(8) Uani 1 1 d . . . Cl3 Cl -0.0662(2) -0.42499(18) 0.77274(15) 0.0756(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.029(3) 0.036(3) 0.040(4) -0.019(3) -0.001(2) -0.001(2) N2 0.035(3) 0.030(3) 0.036(3) -0.018(3) -0.004(2) -0.004(2) C1 0.026(3) 0.032(4) 0.040(4) -0.018(3) 0.003(3) -0.004(3) C2 0.042(4) 0.016(3) 0.040(4) 0.000(3) 0.008(3) 0.000(3) C3 0.043(4) 0.028(4) 0.040(4) -0.017(3) 0.004(3) -0.006(3) C4 0.041(4) 0.023(4) 0.038(4) -0.013(3) 0.007(3) -0.004(3) C5 0.032(3) 0.033(4) 0.032(4) -0.013(3) 0.002(3) -0.006(3) C6 0.032(3) 0.038(4) 0.037(4) -0.024(4) 0.003(3) -0.006(3) C7 0.033(3) 0.040(4) 0.047(5) -0.022(4) -0.005(3) -0.006(3) C8 0.040(4) 0.040(4) 0.034(4) -0.016(4) -0.003(3) -0.002(3) C9 0.022(3) 0.041(4) 0.036(4) -0.019(3) -0.003(3) -0.001(3) O1 0.038(2) 0.033(3) 0.025(2) -0.013(2) 0.0017(19) -0.011(2) O2 0.035(2) 0.030(3) 0.029(3) -0.014(2) -0.0085(19) -0.0023(19) C10 0.036(3) 0.023(3) 0.030(4) -0.007(3) 0.004(3) -0.004(3) C11 0.031(3) 0.025(4) 0.024(4) -0.004(3) 0.005(3) -0.001(3) C12 0.038(3) 0.028(4) 0.027(4) -0.009(3) 0.003(3) -0.003(3) C13 0.038(4) 0.041(4) 0.025(4) -0.013(3) 0.003(3) -0.003(3) C14 0.045(4) 0.037(4) 0.030(4) -0.012(3) 0.000(3) -0.008(3) C15 0.033(3) 0.035(4) 0.033(4) -0.005(3) 0.006(3) 0.002(3) C16 0.026(3) 0.037(4) 0.029(4) -0.015(3) 0.000(3) -0.003(3) C17 0.022(3) 0.042(4) 0.029(4) -0.018(3) -0.003(3) 0.001(3) C18 0.038(3) 0.029(4) 0.034(4) -0.015(3) -0.004(3) -0.005(3) C19 0.037(4) 0.029(4) 0.036(4) -0.012(3) -0.007(3) 0.007(3) C20 0.031(3) 0.051(5) 0.027(4) -0.014(3) -0.005(3) 0.002(3) C21 0.032(3) 0.030(4) 0.042(4) -0.015(3) -0.002(3) -0.004(3) C22 0.042(4) 0.037(4) 0.046(5) -0.023(4) 0.011(3) -0.012(3) C23 0.050(4) 0.030(4) 0.063(5) -0.029(4) 0.009(4) -0.011(3) C24 0.044(4) 0.048(5) 0.056(5) -0.028(4) 0.003(4) -0.020(4) C25 0.057(4) 0.028(4) 0.050(5) -0.023(4) -0.002(4) -0.004(3) C26 0.055(4) 0.031(4) 0.044(5) -0.022(4) 0.005(4) -0.007(3) C27 0.043(4) 0.037(4) 0.040(4) -0.016(4) 0.003(3) -0.006(3) Al1 0.0339(10) 0.0292(11) 0.0305(11) -0.0143(10) -0.0026(8) -0.0064(8) Zn1 0.0312(5) 0.0268(6) 0.0260(6) -0.0114(5) -0.0010(4) -0.0053(4) C28 0.038(4) 0.038(4) 0.043(4) -0.017(4) 0.006(3) -0.002(3) C29 0.036(3) 0.022(3) 0.026(4) -0.012(3) 0.000(3) 0.001(3) O3 0.030(2) 0.028(2) 0.028(3) -0.012(2) 0.0009(18) -0.0053(18) O4 0.034(2) 0.027(2) 0.029(3) -0.015(2) -0.0009(19) -0.0078(19) C30 0.036(4) 0.047(5) 0.060(5) -0.018(4) 0.004(4) -0.016(3) O5 0.031(2) 0.038(3) 0.038(3) -0.016(2) -0.001(2) -0.009(2) C31 0.056(5) 0.063(6) 0.059(6) -0.026(5) 0.030(4) -0.015(4) O6 0.037(3) 0.040(3) 0.054(3) -0.024(3) 0.009(2) -0.010(2) N3 0.032(3) 0.026(3) 0.027(3) -0.014(3) -0.005(2) -0.007(2) N4 0.032(3) 0.018(3) 0.030(3) -0.013(2) 0.003(2) -0.006(2) C32 0.023(3) 0.029(4) 0.030(4) -0.011(3) -0.002(3) 0.001(3) C33 0.040(4) 0.026(4) 0.034(4) -0.008(3) -0.001(3) -0.004(3) C34 0.044(4) 0.023(4) 0.032(4) -0.008(3) 0.002(3) -0.004(3) C35 0.032(3) 0.023(4) 0.034(4) -0.012(3) 0.003(3) -0.007(3) C36 0.024(3) 0.029(4) 0.035(4) -0.018(3) -0.004(3) -0.007(3) C37 0.029(3) 0.036(4) 0.031(4) -0.022(3) -0.006(3) -0.004(3) C38 0.031(3) 0.030(4) 0.042(4) -0.016(3) -0.002(3) -0.010(3) C39 0.038(4) 0.041(4) 0.027(4) -0.015(3) -0.005(3) -0.008(3) C40 0.023(3) 0.032(4) 0.029(4) -0.011(3) -0.001(3) -0.005(3) O7 0.037(2) 0.018(2) 0.020(2) -0.0037(19) 0.0001(18) -0.0054(18) O8 0.027(2) 0.031(3) 0.031(3) -0.015(2) -0.0054(18) -0.0028(18) C41 0.028(3) 0.023(3) 0.030(4) -0.010(3) 0.004(3) -0.003(3) C42 0.023(3) 0.029(4) 0.025(4) -0.009(3) -0.003(2) 0.002(3) C43 0.031(3) 0.031(4) 0.023(3) -0.012(3) 0.000(3) -0.002(3) C44 0.040(4) 0.040(4) 0.032(4) -0.015(4) -0.002(3) -0.002(3) C45 0.042(4) 0.038(4) 0.023(4) -0.010(3) -0.004(3) -0.002(3) C46 0.033(3) 0.040(4) 0.026(4) -0.008(3) 0.000(3) 0.000(3) C47 0.025(3) 0.030(4) 0.030(4) -0.012(3) 0.000(3) -0.003(3) C48 0.016(3) 0.041(4) 0.024(3) -0.015(3) -0.008(2) -0.002(3) C49 0.031(3) 0.029(4) 0.035(4) -0.017(3) -0.003(3) -0.003(3) C50 0.036(3) 0.028(4) 0.035(4) -0.015(3) -0.009(3) 0.005(3) C51 0.037(4) 0.038(4) 0.030(4) -0.010(3) -0.011(3) 0.005(3) C52 0.032(3) 0.039(4) 0.037(4) -0.016(4) 0.001(3) -0.006(3) C53 0.033(3) 0.026(4) 0.031(4) -0.016(3) -0.004(3) -0.003(3) C54 0.035(4) 0.031(4) 0.042(4) -0.019(3) 0.007(3) -0.008(3) C55 0.038(4) 0.026(4) 0.063(5) -0.024(4) 0.003(3) -0.010(3) C56 0.041(4) 0.033(4) 0.040(4) -0.017(4) -0.009(3) 0.001(3) C57 0.047(4) 0.025(4) 0.036(4) -0.019(3) 0.006(3) -0.011(3) C58 0.037(4) 0.036(4) 0.042(4) -0.020(4) 0.007(3) -0.004(3) Al2 0.0293(9) 0.0247(11) 0.0302(11) -0.0146(9) -0.0032(8) -0.0046(8) Zn2 0.0284(5) 0.0235(6) 0.0273(6) -0.0111(5) -0.0020(4) -0.0031(4) C59 0.042(4) 0.032(4) 0.041(4) -0.024(3) 0.006(3) -0.008(3) C60 0.033(3) 0.025(4) 0.022(3) -0.007(3) -0.005(3) 0.003(3) O9 0.033(2) 0.023(2) 0.033(3) -0.016(2) -0.0001(19) -0.0076(18) O10 0.027(2) 0.030(3) 0.030(3) -0.018(2) -0.0001(18) -0.0088(18) C61 0.029(3) 0.045(4) 0.051(5) -0.022(4) 0.011(3) -0.009(3) O11 0.032(2) 0.028(2) 0.032(3) -0.011(2) 0.0030(19) -0.0054(18) C62 0.035(4) 0.045(5) 0.062(5) -0.020(4) 0.003(4) -0.004(3) O12 0.034(2) 0.037(3) 0.044(3) -0.019(2) 0.007(2) -0.003(2) C63 0.064(5) 0.061(6) 0.059(6) -0.014(5) 0.001(4) 0.003(4) Cl1 0.0601(12) 0.0620(14) 0.0560(13) -0.0250(12) 0.0003(10) -0.0186(10) Cl2 0.0688(15) 0.0695(17) 0.093(2) 0.0008(15) 0.0271(14) -0.0007(12) Cl3 0.0792(15) 0.0495(14) 0.0937(19) -0.0205(14) -0.0079(14) 0.0133(11) _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 C1 1.357(8) . ? N1 C4 1.413(8) . ? N1 Al1 1.916(6) . ? N2 C9 1.367(8) . ? N2 C6 1.409(8) . ? N2 Al1 1.933(5) . ? C1 C2 1.426(9) . ? C1 C10 1.441(8) . ? C2 C3 1.376(9) . ? C2 H1 0.9500 . ? C3 C4 1.401(9) . ? C3 H2 0.9500 . ? C4 C5 1.402(9) . ? C5 C6 1.379(9) . ? C5 C22 1.482(9) . ? C6 C7 1.433(9) . ? C7 C8 1.349(9) . ? C7 H3 0.9500 . ? C8 C9 1.430(8) . ? C8 H4 0.9500 . ? C9 C16 1.443(9) . ? O1 C11 1.348(7) . ? O1 Al1 1.871(4) . ? O1 Zn1 2.071(4) . ? O2 C17 1.350(7) . ? O2 Al1 1.860(5) . ? O2 Zn1 2.143(4) . ? C10 C15 1.409(9) . ? C10 C11 1.414(8) . ? C11 C12 1.403(8) . ? C12 C13 1.375(8) . ? C12 H5 0.9500 . ? C13 C14 1.378(9) . ? C13 H6 0.9500 . ? C14 C15 1.366(9) . ? C14 H7 0.9500 . ? C15 H8 0.9500 . ? C16 C17 1.407(8) . ? C16 C21 1.411(9) . ? C17 C18 1.382(9) . ? C18 C19 1.377(9) . ? C18 H9 0.9500 . ? C19 C20 1.386(8) . ? C19 H10 0.9500 . ? C20 C21 1.385(9) . ? C20 H11 0.9500 . ? C21 H12 0.9500 . ? C22 C23 1.387(9) . ? C22 C27 1.396(9) . ? C23 C24 1.406(9) . ? C23 H13 0.9500 . ? C24 C25 1.375(9) . ? C24 H14 0.9500 . ? C25 C26 1.372(9) . ? C25 H15 0.9500 . ? C26 C27 1.382(9) . ? C26 H16 0.9500 . ? C27 H17 0.9500 . ? Al1 O4 1.927(4) . ? Al1 O5 1.964(4) . ? Al1 Zn1 3.0299(18) . ? Zn1 O1 2.071(4) 2_657 ? Zn1 O3 2.112(4) 2_657 ? Zn1 O3 2.112(4) . ? Zn1 O2 2.143(4) 2_657 ? Zn1 Al1 3.0299(18) 2_657 ? C28 C29 1.510(8) . ? C28 H18 0.9800 . ? C28 H19 0.9800 . ? C28 H20 0.9800 . ? C29 O3 1.258(7) . ? C29 O4 1.259(7) . ? C30 O5 1.449(7) . ? C30 H21 0.9800 . ? C30 H22 0.9800 . ? C30 H23 0.9800 . ? C31 O6 1.432(8) . ? C31 H24 0.9800 . ? C31 H25 0.9800 . ? C31 H26 0.9800 . ? O6 H54 0.8400 . ? N3 C32 1.355(8) . ? N3 C35 1.412(7) . ? N3 Al2 1.931(5) . ? N4 C40 1.355(8) . ? N4 C37 1.382(7) . ? N4 Al2 1.944(5) . ? C32 C33 1.422(9) . ? C32 C41 1.461(8) . ? C33 C34 1.378(9) . ? C33 H27 0.9500 . ? C34 C35 1.413(9) . ? C34 H28 0.9500 . ? C35 C36 1.394(8) . ? C36 C37 1.414(9) . ? C36 C53 1.475(8) . ? C37 C38 1.413(8) . ? C38 C39 1.363(9) . ? C38 H29 0.9500 . ? C39 C40 1.436(8) . ? C39 H30 0.9500 . ? C40 C47 1.447(8) . ? O7 C42 1.352(7) . ? O7 Al2 1.870(4) . ? O7 Zn2 2.127(4) . ? O8 C48 1.355(7) . ? O8 Al2 1.856(5) . ? O8 Zn2 2.150(4) . ? C41 C46 1.396(8) . ? C41 C42 1.421(8) . ? C42 C43 1.390(8) . ? C43 C44 1.376(9) . ? C43 H31 0.9500 . ? C44 C45 1.389(9) . ? C44 H32 0.9500 . ? C45 C46 1.390(9) . ? C45 H33 0.9500 . ? C46 H34 0.9500 . ? C47 C52 1.403(9) . ? C47 C48 1.408(8) . ? C48 C49 1.399(9) . ? C49 C50 1.370(9) . ? C49 H35 0.9500 . ? C50 C51 1.393(8) . ? C50 H36 0.9500 . ? C51 C52 1.384(9) . ? C51 H37 0.9500 . ? C52 H38 0.9500 . ? C53 C58 1.399(8) . ? C53 C54 1.411(8) . ? C54 C55 1.378(8) . ? C54 H39 0.9500 . ? C55 C56 1.377(9) . ? C55 H40 0.9500 . ? C56 C57 1.372(9) . ? C56 H41 0.9500 . ? C57 C58 1.383(8) . ? C57 H42 0.9500 . ? C58 H43 0.9500 . ? Al2 O10 1.899(4) . ? Al2 O11 1.968(4) . ? Al2 Zn2 3.0608(18) . ? Zn2 O9 2.090(4) 2_656 ? Zn2 O9 2.090(4) . ? Zn2 O7 2.127(4) 2_656 ? Zn2 O8 2.150(4) 2_656 ? Zn2 Al2 3.0608(18) 2_656 ? C59 C60 1.501(7) . ? C59 H44 0.9800 . ? C59 H45 0.9800 . ? C59 H46 0.9800 . ? C60 O10 1.259(7) . ? C60 O9 1.267(7) . ? C61 O11 1.433(7) . ? C61 H47 0.9800 . ? C61 H48 0.9800 . ? C61 H49 0.9800 . ? C62 O12 1.437(8) . ? C62 H50 0.9800 . ? C62 H51 0.9800 . ? C62 H52 0.9800 . ? O12 H55 0.8400 . ? C63 Cl2 1.740(8) . ? C63 Cl3 1.746(8) . ? C63 Cl1 1.747(9) . ? C63 H53 1.0000 . ? 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 N1 C4 107.1(6) . . ? C1 N1 Al1 127.0(4) . . ? C4 N1 Al1 125.8(5) . . ? C9 N2 C6 107.7(5) . . ? C9 N2 Al1 126.0(4) . . ? C6 N2 Al1 126.3(5) . . ? N1 C1 C2 109.6(6) . . ? N1 C1 C10 122.8(6) . . ? C2 C1 C10 127.6(6) . . ? C3 C2 C1 106.9(6) . . ? C3 C2 H1 126.5 . . ? C1 C2 H1 126.5 . . ? C2 C3 C4 108.2(6) . . ? C2 C3 H2 125.9 . . ? C4 C3 H2 125.9 . . ? C3 C4 C5 127.6(6) . . ? C3 C4 N1 108.3(6) . . ? C5 C4 N1 123.6(6) . . ? C6 C5 C4 125.8(6) . . ? C6 C5 C22 117.0(6) . . ? C4 C5 C22 117.2(6) . . ? C5 C6 N2 123.6(6) . . ? C5 C6 C7 129.6(6) . . ? N2 C6 C7 106.7(6) . . ? C8 C7 C6 109.0(6) . . ? C8 C7 H3 125.5 . . ? C6 C7 H3 125.5 . . ? C7 C8 C9 107.4(6) . . ? C7 C8 H4 126.3 . . ? C9 C8 H4 126.3 . . ? N2 C9 C8 109.1(6) . . ? N2 C9 C16 123.2(6) . . ? C8 C9 C16 127.7(6) . . ? C11 O1 Al1 127.6(4) . . ? C11 O1 Zn1 131.5(4) . . ? Al1 O1 Zn1 100.3(2) . . ? C17 O2 Al1 129.2(4) . . ? C17 O2 Zn1 132.1(4) . . ? Al1 O2 Zn1 98.1(2) . . ? C15 C10 C11 116.0(6) . . ? C15 C10 C1 121.1(6) . . ? C11 C10 C1 122.9(6) . . ? O1 C11 C12 118.7(5) . . ? O1 C11 C10 121.6(5) . . ? C12 C11 C10 119.6(6) . . ? C13 C12 C11 121.5(6) . . ? C13 C12 H5 119.2 . . ? C11 C12 H5 119.2 . . ? C12 C13 C14 119.8(6) . . ? C12 C13 H6 120.1 . . ? C14 C13 H6 120.1 . . ? C15 C14 C13 119.2(7) . . ? C15 C14 H7 120.4 . . ? C13 C14 H7 120.4 . . ? C14 C15 C10 123.8(7) . . ? C14 C15 H8 118.1 . . ? C10 C15 H8 118.1 . . ? C17 C16 C21 118.3(6) . . ? C17 C16 C9 123.8(6) . . ? C21 C16 C9 117.8(6) . . ? O2 C17 C18 119.5(6) . . ? O2 C17 C16 120.9(6) . . ? C18 C17 C16 119.5(6) . . ? C19 C18 C17 122.0(6) . . ? C19 C18 H9 119.0 . . ? C17 C18 H9 119.0 . . ? C18 C19 C20 119.1(6) . . ? C18 C19 H10 120.5 . . ? C20 C19 H10 120.5 . . ? C21 C20 C19 120.5(7) . . ? C21 C20 H11 119.7 . . ? C19 C20 H11 119.7 . . ? C20 C21 C16 120.6(6) . . ? C20 C21 H12 119.7 . . ? C16 C21 H12 119.7 . . ? C23 C22 C27 117.9(6) . . ? C23 C22 C5 119.5(6) . . ? C27 C22 C5 122.5(6) . . ? C22 C23 C24 120.6(6) . . ? C22 C23 H13 119.7 . . ? C24 C23 H13 119.7 . . ? C25 C24 C23 119.6(6) . . ? C25 C24 H14 120.2 . . ? C23 C24 H14 120.2 . . ? C26 C25 C24 120.3(6) . . ? C26 C25 H15 119.8 . . ? C24 C25 H15 119.8 . . ? C25 C26 C27 120.1(6) . . ? C25 C26 H16 120.0 . . ? C27 C26 H16 120.0 . . ? C26 C27 C22 121.3(6) . . ? C26 C27 H17 119.4 . . ? C22 C27 H17 119.4 . . ? O2 Al1 O1 83.4(2) . . ? O2 Al1 N1 175.0(2) . . ? O1 Al1 N1 91.7(2) . . ? O2 Al1 O4 91.40(19) . . ? O1 Al1 O4 92.46(18) . . ? N1 Al1 O4 89.2(2) . . ? O2 Al1 N2 91.8(2) . . ? O1 Al1 N2 175.0(2) . . ? N1 Al1 N2 93.2(2) . . ? O4 Al1 N2 89.0(2) . . ? O2 Al1 O5 89.4(2) . . ? O1 Al1 O5 89.65(18) . . ? N1 Al1 O5 90.1(2) . . ? O4 Al1 O5 177.82(19) . . ? N2 Al1 O5 89.0(2) . . ? O2 Al1 Zn1 44.43(13) . . ? O1 Al1 Zn1 42.27(13) . . ? N1 Al1 Zn1 130.96(18) . . ? O4 Al1 Zn1 79.41(13) . . ? N2 Al1 Zn1 133.56(19) . . ? O5 Al1 Zn1 102.56(14) . . ? O1 Zn1 O1 180.00(17) . 2_657 ? O1 Zn1 O3 91.42(16) . 2_657 ? O1 Zn1 O3 88.58(16) 2_657 2_657 ? O1 Zn1 O3 88.58(16) . . ? O1 Zn1 O3 91.42(16) 2_657 . ? O3 Zn1 O3 180.0(2) 2_657 . ? O1 Zn1 O2 107.88(16) . 2_657 ? O1 Zn1 O2 72.12(16) 2_657 2_657 ? O3 Zn1 O2 88.67(15) 2_657 2_657 ? O3 Zn1 O2 91.33(15) . 2_657 ? O1 Zn1 O2 72.12(16) . . ? O1 Zn1 O2 107.88(16) 2_657 . ? O3 Zn1 O2 91.33(15) 2_657 . ? O3 Zn1 O2 88.67(15) . . ? O2 Zn1 O2 180.000(1) 2_657 . ? O1 Zn1 Al1 142.58(12) . 2_657 ? O1 Zn1 Al1 37.42(12) 2_657 2_657 ? O3 Zn1 Al1 77.53(11) 2_657 2_657 ? O3 Zn1 Al1 102.47(11) . 2_657 ? O2 Zn1 Al1 37.42(12) 2_657 2_657 ? O2 Zn1 Al1 142.58(12) . 2_657 ? O1 Zn1 Al1 37.42(12) . . ? O1 Zn1 Al1 142.58(12) 2_657 . ? O3 Zn1 Al1 102.47(11) 2_657 . ? O3 Zn1 Al1 77.53(11) . . ? O2 Zn1 Al1 142.58(12) 2_657 . ? O2 Zn1 Al1 37.42(12) . . ? Al1 Zn1 Al1 180.0 2_657 . ? C29 C28 H18 109.5 . . ? C29 C28 H19 109.5 . . ? H18 C28 H19 109.5 . . ? C29 C28 H20 109.5 . . ? H18 C28 H20 109.5 . . ? H19 C28 H20 109.5 . . ? O3 C29 O4 124.4(5) . . ? O3 C29 C28 117.8(5) . . ? O4 C29 C28 117.7(5) . . ? C29 O3 Zn1 125.9(4) . . ? C29 O4 Al1 132.7(4) . . ? O5 C30 H21 109.5 . . ? O5 C30 H22 109.5 . . ? H21 C30 H22 109.5 . . ? O5 C30 H23 109.5 . . ? H21 C30 H23 109.5 . . ? H22 C30 H23 109.5 . . ? C30 O5 Al1 126.3(4) . . ? O6 C31 H24 109.5 . . ? O6 C31 H25 109.5 . . ? H24 C31 H25 109.5 . . ? O6 C31 H26 109.5 . . ? H24 C31 H26 109.5 . . ? H25 C31 H26 109.5 . . ? C31 O6 H54 109.5 . . ? C32 N3 C35 106.5(5) . . ? C32 N3 Al2 125.8(4) . . ? C35 N3 Al2 127.1(4) . . ? C40 N4 C37 107.7(5) . . ? C40 N4 Al2 125.8(4) . . ? C37 N4 Al2 126.3(4) . . ? N3 C32 C33 110.3(5) . . ? N3 C32 C41 123.1(6) . . ? C33 C32 C41 126.6(6) . . ? C34 C33 C32 107.0(6) . . ? C34 C33 H27 126.5 . . ? C32 C33 H27 126.5 . . ? C33 C34 C35 107.4(6) . . ? C33 C34 H28 126.3 . . ? C35 C34 H28 126.3 . . ? C36 C35 N3 122.6(6) . . ? C36 C35 C34 128.4(6) . . ? N3 C35 C34 108.8(5) . . ? C35 C36 C37 124.6(5) . . ? C35 C36 C53 119.3(6) . . ? C37 C36 C53 116.1(5) . . ? N4 C37 C38 108.5(6) . . ? N4 C37 C36 124.8(5) . . ? C38 C37 C36 126.7(5) . . ? C39 C38 C37 108.1(6) . . ? C39 C38 H29 126.0 . . ? C37 C38 H29 126.0 . . ? C38 C39 C40 106.5(6) . . ? C38 C39 H30 126.8 . . ? C40 C39 H30 126.8 . . ? N4 C40 C39 109.2(6) . . ? N4 C40 C47 123.4(5) . . ? C39 C40 C47 127.5(6) . . ? C42 O7 Al2 126.7(4) . . ? C42 O7 Zn2 133.0(4) . . ? Al2 O7 Zn2 99.78(19) . . ? C48 O8 Al2 131.0(4) . . ? C48 O8 Zn2 129.5(4) . . ? Al2 O8 Zn2 99.38(19) . . ? C46 C41 C42 118.2(6) . . ? C46 C41 C32 119.6(6) . . ? C42 C41 C32 122.2(6) . . ? O7 C42 C43 118.8(6) . . ? O7 C42 C41 121.9(5) . . ? C43 C42 C41 119.3(6) . . ? C44 C43 C42 121.1(6) . . ? C44 C43 H31 119.4 . . ? C42 C43 H31 119.4 . . ? C43 C44 C45 120.5(6) . . ? C43 C44 H32 119.8 . . ? C45 C44 H32 119.8 . . ? C44 C45 C46 119.0(6) . . ? C44 C45 H33 120.5 . . ? C46 C45 H33 120.5 . . ? C45 C46 C41 121.8(6) . . ? C45 C46 H34 119.1 . . ? C41 C46 H34 119.1 . . ? C52 C47 C48 116.4(6) . . ? C52 C47 C40 118.7(6) . . ? C48 C47 C40 124.9(6) . . ? O8 C48 C49 118.7(5) . . ? O8 C48 C47 120.3(6) . . ? C49 C48 C47 121.0(6) . . ? C50 C49 C48 120.8(6) . . ? C50 C49 H35 119.6 . . ? C48 C49 H35 119.6 . . ? C49 C50 C51 119.8(6) . . ? C49 C50 H36 120.1 . . ? C51 C50 H36 120.1 . . ? C52 C51 C50 119.3(6) . . ? C52 C51 H37 120.3 . . ? C50 C51 H37 120.3 . . ? C51 C52 C47 122.7(6) . . ? C51 C52 H38 118.6 . . ? C47 C52 H38 118.6 . . ? C58 C53 C54 117.3(6) . . ? C58 C53 C36 120.6(5) . . ? C54 C53 C36 122.0(5) . . ? C55 C54 C53 120.9(6) . . ? C55 C54 H39 119.6 . . ? C53 C54 H39 119.6 . . ? C56 C55 C54 120.0(6) . . ? C56 C55 H40 120.0 . . ? C54 C55 H40 120.0 . . ? C57 C56 C55 120.6(6) . . ? C57 C56 H41 119.7 . . ? C55 C56 H41 119.7 . . ? C56 C57 C58 119.8(6) . . ? C56 C57 H42 120.1 . . ? C58 C57 H42 120.1 . . ? C57 C58 C53 121.2(6) . . ? C57 C58 H43 119.4 . . ? C53 C58 H43 119.4 . . ? O8 Al2 O7 83.19(19) . . ? O8 Al2 O10 91.94(19) . . ? O7 Al2 O10 92.75(17) . . ? O8 Al2 N3 175.8(2) . . ? O7 Al2 N3 92.6(2) . . ? O10 Al2 N3 88.6(2) . . ? O8 Al2 N4 92.4(2) . . ? O7 Al2 N4 175.5(2) . . ? O10 Al2 N4 88.23(19) . . ? N3 Al2 N4 91.8(2) . . ? O8 Al2 O11 89.32(19) . . ? O7 Al2 O11 90.10(18) . . ? O10 Al2 O11 177.00(19) . . ? N3 Al2 O11 90.4(2) . . ? N4 Al2 O11 89.00(19) . . ? O8 Al2 Zn2 43.87(12) . . ? O7 Al2 Zn2 43.21(12) . . ? O10 Al2 Zn2 78.91(13) . . ? N3 Al2 Zn2 132.27(16) . . ? N4 Al2 Zn2 132.92(17) . . ? O11 Al2 Zn2 103.85(13) . . ? O9 Zn2 O9 180.00(18) 2_656 . ? O9 Zn2 O7 88.23(15) 2_656 2_656 ? O9 Zn2 O7 91.77(15) . 2_656 ? O9 Zn2 O7 91.77(15) 2_656 . ? O9 Zn2 O7 88.23(15) . . ? O7 Zn2 O7 180.0(3) 2_656 . ? O9 Zn2 O8 89.16(14) 2_656 2_656 ? O9 Zn2 O8 90.84(14) . 2_656 ? O7 Zn2 O8 70.68(16) 2_656 2_656 ? O7 Zn2 O8 109.32(16) . 2_656 ? O9 Zn2 O8 90.84(14) 2_656 . ? O9 Zn2 O8 89.16(14) . . ? O7 Zn2 O8 109.32(16) 2_656 . ? O7 Zn2 O8 70.68(16) . . ? O8 Zn2 O8 180.0(2) 2_656 . ? O9 Zn2 Al2 77.08(11) 2_656 2_656 ? O9 Zn2 Al2 102.92(11) . 2_656 ? O7 Zn2 Al2 37.01(11) 2_656 2_656 ? O7 Zn2 Al2 142.99(11) . 2_656 ? O8 Zn2 Al2 36.75(12) 2_656 2_656 ? O8 Zn2 Al2 143.25(12) . 2_656 ? O9 Zn2 Al2 102.92(11) 2_656 . ? O9 Zn2 Al2 77.08(11) . . ? O7 Zn2 Al2 142.99(11) 2_656 . ? O7 Zn2 Al2 37.01(11) . . ? O8 Zn2 Al2 143.25(12) 2_656 . ? O8 Zn2 Al2 36.75(12) . . ? Al2 Zn2 Al2 180.0 2_656 . ? C60 C59 H44 109.5 . . ? C60 C59 H45 109.5 . . ? H44 C59 H45 109.5 . . ? C60 C59 H46 109.5 . . ? H44 C59 H46 109.5 . . ? H45 C59 H46 109.5 . . ? O10 C60 O9 124.6(5) . . ? O10 C60 C59 117.5(5) . . ? O9 C60 C59 117.9(5) . . ? C60 O9 Zn2 125.9(4) . . ? C60 O10 Al2 133.3(4) . . ? O11 C61 H47 109.5 . . ? O11 C61 H48 109.5 . . ? H47 C61 H48 109.5 . . ? O11 C61 H49 109.5 . . ? H47 C61 H49 109.5 . . ? H48 C61 H49 109.5 . . ? C61 O11 Al2 127.3(4) . . ? O12 C62 H50 109.5 . . ? O12 C62 H51 109.5 . . ? H50 C62 H51 109.5 . . ? O12 C62 H52 109.5 . . ? H50 C62 H52 109.5 . . ? H51 C62 H52 109.5 . . ? C62 O12 H55 109.5 . . ? Cl2 C63 Cl3 111.0(5) . . ? Cl2 C63 Cl1 111.3(5) . . ? Cl3 C63 Cl1 111.4(5) . . ? Cl2 C63 H53 107.6 . . ? Cl3 C63 H53 107.6 . . ? Cl1 C63 H53 107.6 . . ? 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 C4 N1 C1 C2 0.1(6) . . . . ? Al1 N1 C1 C2 -176.9(4) . . . . ? C4 N1 C1 C10 -176.5(5) . . . . ? Al1 N1 C1 C10 6.5(8) . . . . ? N1 C1 C2 C3 0.0(7) . . . . ? C10 C1 C2 C3 176.4(6) . . . . ? C1 C2 C3 C4 -0.1(7) . . . . ? C2 C3 C4 C5 -171.4(6) . . . . ? C2 C3 C4 N1 0.1(7) . . . . ? C1 N1 C4 C3 -0.1(6) . . . . ? Al1 N1 C4 C3 176.9(4) . . . . ? C1 N1 C4 C5 171.8(5) . . . . ? Al1 N1 C4 C5 -11.2(8) . . . . ? C3 C4 C5 C6 169.8(6) . . . . ? N1 C4 C5 C6 -0.5(10) . . . . ? C3 C4 C5 C22 -7.0(9) . . . . ? N1 C4 C5 C22 -177.3(5) . . . . ? C4 C5 C6 N2 3.6(10) . . . . ? C22 C5 C6 N2 -179.6(5) . . . . ? C4 C5 C6 C7 -172.1(6) . . . . ? C22 C5 C6 C7 4.7(9) . . . . ? C9 N2 C6 C5 -175.2(6) . . . . ? Al1 N2 C6 C5 5.1(8) . . . . ? C9 N2 C6 C7 1.3(6) . . . . ? Al1 N2 C6 C7 -178.4(4) . . . . ? C5 C6 C7 C8 176.0(6) . . . . ? N2 C6 C7 C8 -0.3(7) . . . . ? C6 C7 C8 C9 -0.8(7) . . . . ? C6 N2 C9 C8 -1.8(6) . . . . ? Al1 N2 C9 C8 177.9(4) . . . . ? C6 N2 C9 C16 178.2(5) . . . . ? Al1 N2 C9 C16 -2.0(8) . . . . ? C7 C8 C9 N2 1.6(7) . . . . ? C7 C8 C9 C16 -178.4(6) . . . . ? N1 C1 C10 C15 166.8(6) . . . . ? C2 C1 C10 C15 -9.1(10) . . . . ? N1 C1 C10 C11 -12.6(9) . . . . ? C2 C1 C10 C11 171.5(6) . . . . ? Al1 O1 C11 C12 -153.2(4) . . . . ? Zn1 O1 C11 C12 16.7(8) . . . . ? Al1 O1 C11 C10 28.2(8) . . . . ? Zn1 O1 C11 C10 -161.9(4) . . . . ? C15 C10 C11 O1 175.9(5) . . . . ? C1 C10 C11 O1 -4.7(9) . . . . ? C15 C10 C11 C12 -2.7(8) . . . . ? C1 C10 C11 C12 176.8(6) . . . . ? O1 C11 C12 C13 -175.9(6) . . . . ? C10 C11 C12 C13 2.7(9) . . . . ? C11 C12 C13 C14 -0.3(9) . . . . ? C12 C13 C14 C15 -1.9(9) . . . . ? C13 C14 C15 C10 1.9(10) . . . . ? C11 C10 C15 C14 0.4(9) . . . . ? C1 C10 C15 C14 -179.0(6) . . . . ? N2 C9 C16 C17 8.0(9) . . . . ? C8 C9 C16 C17 -172.0(6) . . . . ? N2 C9 C16 C21 -168.6(5) . . . . ? C8 C9 C16 C21 11.5(9) . . . . ? Al1 O2 C17 C18 155.4(4) . . . . ? Zn1 O2 C17 C18 -14.1(8) . . . . ? Al1 O2 C17 C16 -26.4(8) . . . . ? Zn1 O2 C17 C16 164.2(4) . . . . ? C21 C16 C17 O2 -177.7(5) . . . . ? C9 C16 C17 O2 5.8(9) . . . . ? C21 C16 C17 C18 0.5(8) . . . . ? C9 C16 C17 C18 -176.0(6) . . . . ? O2 C17 C18 C19 177.6(6) . . . . ? C16 C17 C18 C19 -0.7(9) . . . . ? C17 C18 C19 C20 0.3(10) . . . . ? C18 C19 C20 C21 0.3(9) . . . . ? C19 C20 C21 C16 -0.4(9) . . . . ? C17 C16 C21 C20 0.0(9) . . . . ? C9 C16 C21 C20 176.8(6) . . . . ? C6 C5 C22 C23 -75.6(8) . . . . ? C4 C5 C22 C23 101.5(8) . . . . ? C6 C5 C22 C27 101.5(8) . . . . ? C4 C5 C22 C27 -81.4(8) . . . . ? C27 C22 C23 C24 2.9(11) . . . . ? C5 C22 C23 C24 -179.9(7) . . . . ? C22 C23 C24 C25 -2.8(12) . . . . ? C23 C24 C25 C26 0.9(12) . . . . ? C24 C25 C26 C27 0.6(12) . . . . ? C25 C26 C27 C22 -0.4(11) . . . . ? C23 C22 C27 C26 -1.4(11) . . . . ? C5 C22 C27 C26 -178.5(7) . . . . ? C17 O2 Al1 O1 -153.1(5) . . . . ? Zn1 O2 Al1 O1 19.02(17) . . . . ? C17 O2 Al1 N1 -148(2) . . . . ? Zn1 O2 Al1 N1 24(3) . . . . ? C17 O2 Al1 O4 114.6(5) . . . . ? Zn1 O2 Al1 O4 -73.29(18) . . . . ? C17 O2 Al1 N2 25.6(5) . . . . ? Zn1 O2 Al1 N2 -162.31(19) . . . . ? C17 O2 Al1 O5 -63.4(5) . . . . ? Zn1 O2 Al1 O5 108.74(18) . . . . ? C17 O2 Al1 Zn1 -172.1(6) . . . . ? C11 O1 Al1 O2 152.5(5) . . . . ? Zn1 O1 Al1 O2 -19.83(18) . . . . ? C11 O1 Al1 N1 -27.1(5) . . . . ? Zn1 O1 Al1 N1 160.6(2) . . . . ? C11 O1 Al1 O4 -116.4(5) . . . . ? Zn1 O1 Al1 O4 71.3(2) . . . . ? C11 O1 Al1 N2 137(2) . . . . ? Zn1 O1 Al1 N2 -35(2) . . . . ? C11 O1 Al1 O5 63.0(5) . . . . ? Zn1 O1 Al1 O5 -109.3(2) . . . . ? C11 O1 Al1 Zn1 172.3(6) . . . . ? C1 N1 Al1 O2 5(3) . . . . ? C4 N1 Al1 O2 -172(2) . . . . ? C1 N1 Al1 O1 9.7(5) . . . . ? C4 N1 Al1 O1 -166.8(5) . . . . ? C1 N1 Al1 O4 102.1(5) . . . . ? C4 N1 Al1 O4 -74.4(5) . . . . ? C1 N1 Al1 N2 -169.0(5) . . . . ? C4 N1 Al1 N2 14.5(5) . . . . ? C1 N1 Al1 O5 -80.0(5) . . . . ? C4 N1 Al1 O5 103.5(5) . . . . ? C1 N1 Al1 Zn1 26.9(6) . . . . ? C4 N1 Al1 Zn1 -149.6(4) . . . . ? C9 N2 Al1 O2 -10.9(5) . . . . ? C6 N2 Al1 O2 168.8(5) . . . . ? C9 N2 Al1 O1 4(3) . . . . ? C6 N2 Al1 O1 -176(2) . . . . ? C9 N2 Al1 N1 168.6(5) . . . . ? C6 N2 Al1 N1 -11.7(5) . . . . ? C9 N2 Al1 O4 -102.2(5) . . . . ? C6 N2 Al1 O4 77.4(5) . . . . ? C9 N2 Al1 O5 78.5(5) . . . . ? C6 N2 Al1 O5 -101.8(5) . . . . ? C9 N2 Al1 Zn1 -27.9(6) . . . . ? C6 N2 Al1 Zn1 151.7(4) . . . . ? C11 O1 Zn1 O1 50(100) . . . 2_657 ? Al1 O1 Zn1 O1 -138(100) . . . 2_657 ? C11 O1 Zn1 O3 -63.0(5) . . . 2_657 ? Al1 O1 Zn1 O3 108.84(19) . . . 2_657 ? C11 O1 Zn1 O3 117.0(5) . . . . ? Al1 O1 Zn1 O3 -71.15(19) . . . . ? C11 O1 Zn1 O2 26.0(5) . . . 2_657 ? Al1 O1 Zn1 O2 -162.10(17) . . . 2_657 ? C11 O1 Zn1 O2 -154.0(5) . . . . ? Al1 O1 Zn1 O2 17.90(17) . . . . ? C11 O1 Zn1 Al1 8.1(6) . . . 2_657 ? Al1 O1 Zn1 Al1 180.0 . . . 2_657 ? C11 O1 Zn1 Al1 -171.9(6) . . . . ? C17 O2 Zn1 O1 153.9(5) . . . . ? Al1 O2 Zn1 O1 -17.90(17) . . . . ? C17 O2 Zn1 O1 -26.1(5) . . . 2_657 ? Al1 O2 Zn1 O1 162.10(17) . . . 2_657 ? C17 O2 Zn1 O3 62.8(5) . . . 2_657 ? Al1 O2 Zn1 O3 -108.96(18) . . . 2_657 ? C17 O2 Zn1 O3 -117.2(5) . . . . ? Al1 O2 Zn1 O3 71.04(18) . . . . ? C17 O2 Zn1 O2 -67(100) . . . 2_657 ? Al1 O2 Zn1 O2 121(100) . . . 2_657 ? C17 O2 Zn1 Al1 -8.2(6) . . . 2_657 ? Al1 O2 Zn1 Al1 180.0 . . . 2_657 ? C17 O2 Zn1 Al1 171.8(6) . . . . ? O2 Al1 Zn1 O1 151.2(3) . . . . ? N1 Al1 Zn1 O1 -26.1(3) . . . . ? O4 Al1 Zn1 O1 -105.7(2) . . . . ? N2 Al1 Zn1 O1 176.0(3) . . . . ? O5 Al1 Zn1 O1 75.3(2) . . . . ? O2 Al1 Zn1 O1 -28.8(3) . . . 2_657 ? O1 Al1 Zn1 O1 180.0 . . . 2_657 ? N1 Al1 Zn1 O1 153.9(3) . . . 2_657 ? O4 Al1 Zn1 O1 74.3(2) . . . 2_657 ? N2 Al1 Zn1 O1 -4.0(3) . . . 2_657 ? O5 Al1 Zn1 O1 -104.7(2) . . . 2_657 ? O2 Al1 Zn1 O3 75.5(2) . . . 2_657 ? O1 Al1 Zn1 O3 -75.7(2) . . . 2_657 ? N1 Al1 Zn1 O3 -101.8(2) . . . 2_657 ? O4 Al1 Zn1 O3 178.62(18) . . . 2_657 ? N2 Al1 Zn1 O3 100.3(3) . . . 2_657 ? O5 Al1 Zn1 O3 -0.42(19) . . . 2_657 ? O2 Al1 Zn1 O3 -104.5(2) . . . . ? O1 Al1 Zn1 O3 104.3(2) . . . . ? N1 Al1 Zn1 O3 78.2(2) . . . . ? O4 Al1 Zn1 O3 -1.38(18) . . . . ? N2 Al1 Zn1 O3 -79.7(3) . . . . ? O5 Al1 Zn1 O3 179.58(19) . . . . ? O2 Al1 Zn1 O2 180.0 . . . 2_657 ? O1 Al1 Zn1 O2 28.8(3) . . . 2_657 ? N1 Al1 Zn1 O2 2.7(3) . . . 2_657 ? O4 Al1 Zn1 O2 -76.9(2) . . . 2_657 ? N2 Al1 Zn1 O2 -155.2(3) . . . 2_657 ? O5 Al1 Zn1 O2 104.0(2) . . . 2_657 ? O1 Al1 Zn1 O2 -151.2(3) . . . . ? N1 Al1 Zn1 O2 -177.3(3) . . . . ? O4 Al1 Zn1 O2 103.1(2) . . . . ? N2 Al1 Zn1 O2 24.8(3) . . . . ? O5 Al1 Zn1 O2 -76.0(2) . . . . ? O2 Al1 Zn1 Al1 -129(100) . . . 2_657 ? O1 Al1 Zn1 Al1 80(100) . . . 2_657 ? N1 Al1 Zn1 Al1 54(100) . . . 2_657 ? O4 Al1 Zn1 Al1 -26(100) . . . 2_657 ? N2 Al1 Zn1 Al1 -104(100) . . . 2_657 ? O5 Al1 Zn1 Al1 155(100) . . . 2_657 ? O4 C29 O3 Zn1 -2.8(9) . . . . ? C28 C29 O3 Zn1 173.8(4) . . . . ? O1 Zn1 O3 C29 38.6(5) . . . . ? O1 Zn1 O3 C29 -141.4(5) 2_657 . . . ? O3 Zn1 O3 C29 -65(100) 2_657 . . . ? O2 Zn1 O3 C29 146.5(5) 2_657 . . . ? O2 Zn1 O3 C29 -33.5(5) . . . . ? Al1 Zn1 O3 C29 -177.5(5) 2_657 . . . ? Al1 Zn1 O3 C29 2.5(5) . . . . ? O3 C29 O4 Al1 0.6(10) . . . . ? C28 C29 O4 Al1 -176.1(4) . . . . ? O2 Al1 O4 C29 44.1(6) . . . . ? O1 Al1 O4 C29 -39.3(6) . . . . ? N1 Al1 O4 C29 -131.0(6) . . . . ? N2 Al1 O4 C29 135.8(6) . . . . ? O5 Al1 O4 C29 156(6) . . . . ? Zn1 Al1 O4 C29 1.0(6) . . . . ? O2 Al1 O5 C30 139.7(5) . . . . ? O1 Al1 O5 C30 -136.9(5) . . . . ? N1 Al1 O5 C30 -45.3(6) . . . . ? O4 Al1 O5 C30 28(6) . . . . ? N2 Al1 O5 C30 47.9(6) . . . . ? Zn1 Al1 O5 C30 -177.5(5) . . . . ? C35 N3 C32 C33 -0.4(6) . . . . ? Al2 N3 C32 C33 -172.1(4) . . . . ? C35 N3 C32 C41 -177.2(5) . . . . ? Al2 N3 C32 C41 11.1(8) . . . . ? N3 C32 C33 C34 1.3(7) . . . . ? C41 C32 C33 C34 177.9(5) . . . . ? C32 C33 C34 C35 -1.6(7) . . . . ? C32 N3 C35 C36 173.7(5) . . . . ? Al2 N3 C35 C36 -14.8(8) . . . . ? C32 N3 C35 C34 -0.6(6) . . . . ? Al2 N3 C35 C34 171.0(4) . . . . ? C33 C34 C35 C36 -172.4(6) . . . . ? C33 C34 C35 N3 1.4(7) . . . . ? N3 C35 C36 C37 -1.4(9) . . . . ? C34 C35 C36 C37 171.7(6) . . . . ? N3 C35 C36 C53 -178.8(5) . . . . ? C34 C35 C36 C53 -5.7(9) . . . . ? C40 N4 C37 C38 -1.9(6) . . . . ? Al2 N4 C37 C38 -177.4(4) . . . . ? C40 N4 C37 C36 177.9(6) . . . . ? Al2 N4 C37 C36 2.4(8) . . . . ? C35 C36 C37 N4 7.7(9) . . . . ? C53 C36 C37 N4 -174.8(5) . . . . ? C35 C36 C37 C38 -172.6(6) . . . . ? C53 C36 C37 C38 5.0(9) . . . . ? N4 C37 C38 C39 1.4(7) . . . . ? C36 C37 C38 C39 -178.4(6) . . . . ? C37 C38 C39 C40 -0.4(7) . . . . ? C37 N4 C40 C39 1.7(6) . . . . ? Al2 N4 C40 C39 177.2(4) . . . . ? C37 N4 C40 C47 -178.1(5) . . . . ? Al2 N4 C40 C47 -2.6(8) . . . . ? C38 C39 C40 N4 -0.8(7) . . . . ? C38 C39 C40 C47 179.0(6) . . . . ? N3 C32 C41 C46 162.9(5) . . . . ? C33 C32 C41 C46 -13.3(9) . . . . ? N3 C32 C41 C42 -16.1(8) . . . . ? C33 C32 C41 C42 167.7(6) . . . . ? Al2 O7 C42 C43 -149.3(4) . . . . ? Zn2 O7 C42 C43 20.3(8) . . . . ? Al2 O7 C42 C41 30.6(7) . . . . ? Zn2 O7 C42 C41 -159.8(4) . . . . ? C46 C41 C42 O7 176.0(5) . . . . ? C32 C41 C42 O7 -5.0(8) . . . . ? C46 C41 C42 C43 -4.1(8) . . . . ? C32 C41 C42 C43 174.9(5) . . . . ? O7 C42 C43 C44 -176.0(5) . . . . ? C41 C42 C43 C44 4.1(9) . . . . ? C42 C43 C44 C45 -1.6(9) . . . . ? C43 C44 C45 C46 -0.9(9) . . . . ? C44 C45 C46 C41 0.8(9) . . . . ? C42 C41 C46 C45 1.7(9) . . . . ? C32 C41 C46 C45 -177.4(5) . . . . ? N4 C40 C47 C52 -173.1(5) . . . . ? C39 C40 C47 C52 7.1(9) . . . . ? N4 C40 C47 C48 7.3(9) . . . . ? C39 C40 C47 C48 -172.5(6) . . . . ? Al2 O8 C48 C49 165.2(4) . . . . ? Zn2 O8 C48 C49 -18.9(7) . . . . ? Al2 O8 C48 C47 -16.3(8) . . . . ? Zn2 O8 C48 C47 159.5(4) . . . . ? C52 C47 C48 O8 -177.8(5) . . . . ? C40 C47 C48 O8 1.8(9) . . . . ? C52 C47 C48 C49 0.6(8) . . . . ? C40 C47 C48 C49 -179.8(5) . . . . ? O8 C48 C49 C50 177.3(5) . . . . ? C47 C48 C49 C50 -1.1(9) . . . . ? C48 C49 C50 C51 0.5(9) . . . . ? C49 C50 C51 C52 0.7(9) . . . . ? C50 C51 C52 C47 -1.2(10) . . . . ? C48 C47 C52 C51 0.6(9) . . . . ? C40 C47 C52 C51 -179.0(6) . . . . ? C35 C36 C53 C58 -99.7(7) . . . . ? C37 C36 C53 C58 82.6(8) . . . . ? C35 C36 C53 C54 83.6(8) . . . . ? C37 C36 C53 C54 -94.1(8) . . . . ? C58 C53 C54 C55 -3.3(10) . . . . ? C36 C53 C54 C55 173.5(6) . . . . ? C53 C54 C55 C56 1.7(11) . . . . ? C54 C55 C56 C57 1.0(11) . . . . ? C55 C56 C57 C58 -2.0(11) . . . . ? C56 C57 C58 C53 0.3(11) . . . . ? C54 C53 C58 C57 2.3(10) . . . . ? C36 C53 C58 C57 -174.5(6) . . . . ? C48 O8 Al2 O7 -162.5(5) . . . . ? Zn2 O8 Al2 O7 20.78(17) . . . . ? C48 O8 Al2 O10 105.0(5) . . . . ? Zn2 O8 Al2 O10 -71.76(18) . . . . ? C48 O8 Al2 N3 -158(3) . . . . ? Zn2 O8 Al2 N3 25(3) . . . . ? C48 O8 Al2 N4 16.7(5) . . . . ? Zn2 O8 Al2 N4 -160.07(18) . . . . ? C48 O8 Al2 O11 -72.3(5) . . . . ? Zn2 O8 Al2 O11 110.96(18) . . . . ? C48 O8 Al2 Zn2 176.7(6) . . . . ? C42 O7 Al2 O8 151.3(4) . . . . ? Zn2 O7 Al2 O8 -21.04(17) . . . . ? C42 O7 Al2 O10 -117.1(4) . . . . ? Zn2 O7 Al2 O10 70.58(19) . . . . ? C42 O7 Al2 N3 -28.4(4) . . . . ? Zn2 O7 Al2 N3 159.29(19) . . . . ? C42 O7 Al2 N4 140(2) . . . . ? Zn2 O7 Al2 N4 -32(3) . . . . ? C42 O7 Al2 O11 62.0(4) . . . . ? Zn2 O7 Al2 O11 -110.35(18) . . . . ? C42 O7 Al2 Zn2 172.3(5) . . . . ? C32 N3 Al2 O8 3(3) . . . . ? C35 N3 Al2 O8 -167(3) . . . . ? C32 N3 Al2 O7 7.6(5) . . . . ? C35 N3 Al2 O7 -162.4(5) . . . . ? C32 N3 Al2 O10 100.3(5) . . . . ? C35 N3 Al2 O10 -69.7(5) . . . . ? C32 N3 Al2 N4 -171.5(5) . . . . ? C35 N3 Al2 N4 18.4(5) . . . . ? C32 N3 Al2 O11 -82.5(5) . . . . ? C35 N3 Al2 O11 107.5(5) . . . . ? C32 N3 Al2 Zn2 26.7(5) . . . . ? C35 N3 Al2 Zn2 -143.3(4) . . . . ? C40 N4 Al2 O8 -6.7(5) . . . . ? C37 N4 Al2 O8 168.0(5) . . . . ? C40 N4 Al2 O7 4(3) . . . . ? C37 N4 Al2 O7 179(100) . . . . ? C40 N4 Al2 O10 -98.5(5) . . . . ? C37 N4 Al2 O10 76.1(5) . . . . ? C40 N4 Al2 N3 172.9(5) . . . . ? C37 N4 Al2 N3 -12.4(5) . . . . ? C40 N4 Al2 O11 82.6(5) . . . . ? C37 N4 Al2 O11 -102.7(5) . . . . ? C40 N4 Al2 Zn2 -25.5(6) . . . . ? C37 N4 Al2 Zn2 149.2(4) . . . . ? C42 O7 Zn2 O9 -62.3(5) . . . 2_656 ? Al2 O7 Zn2 O9 109.30(18) . . . 2_656 ? C42 O7 Zn2 O9 117.7(5) . . . . ? Al2 O7 Zn2 O9 -70.70(18) . . . . ? C42 O7 Zn2 O7 159(100) . . . 2_656 ? Al2 O7 Zn2 O7 -29(100) . . . 2_656 ? C42 O7 Zn2 O8 27.5(5) . . . 2_656 ? Al2 O7 Zn2 O8 -160.96(16) . . . 2_656 ? C42 O7 Zn2 O8 -152.5(5) . . . . ? Al2 O7 Zn2 O8 19.04(16) . . . . ? C42 O7 Zn2 Al2 8.4(6) . . . 2_656 ? Al2 O7 Zn2 Al2 180.0 . . . 2_656 ? C42 O7 Zn2 Al2 -171.6(6) . . . . ? C48 O8 Zn2 O9 72.4(5) . . . 2_656 ? Al2 O8 Zn2 O9 -110.74(19) . . . 2_656 ? C48 O8 Zn2 O9 -107.6(5) . . . . ? Al2 O8 Zn2 O9 69.26(19) . . . . ? C48 O8 Zn2 O7 -16.0(5) . . . 2_656 ? Al2 O8 Zn2 O7 160.84(16) . . . 2_656 ? C48 O8 Zn2 O7 164.0(5) . . . . ? Al2 O8 Zn2 O7 -19.16(16) . . . . ? C48 O8 Zn2 O8 -83(78) . . . 2_656 ? Al2 O8 Zn2 O8 94(78) . . . 2_656 ? C48 O8 Zn2 Al2 3.2(5) . . . 2_656 ? Al2 O8 Zn2 Al2 180.0 . . . 2_656 ? C48 O8 Zn2 Al2 -176.8(5) . . . . ? O8 Al2 Zn2 O9 73.6(2) . . . 2_656 ? O7 Al2 Zn2 O9 -75.4(2) . . . 2_656 ? O10 Al2 Zn2 O9 178.31(18) . . . 2_656 ? N3 Al2 Zn2 O9 -103.9(2) . . . 2_656 ? N4 Al2 Zn2 O9 101.3(2) . . . 2_656 ? O11 Al2 Zn2 O9 -0.48(19) . . . 2_656 ? O8 Al2 Zn2 O9 -106.4(2) . . . . ? O7 Al2 Zn2 O9 104.6(2) . . . . ? O10 Al2 Zn2 O9 -1.69(18) . . . . ? N3 Al2 Zn2 O9 76.1(2) . . . . ? N4 Al2 Zn2 O9 -78.7(2) . . . . ? O11 Al2 Zn2 O9 179.52(19) . . . . ? O8 Al2 Zn2 O7 -31.0(3) . . . 2_656 ? O7 Al2 Zn2 O7 180.0 . . . 2_656 ? O10 Al2 Zn2 O7 73.7(2) . . . 2_656 ? N3 Al2 Zn2 O7 151.5(3) . . . 2_656 ? N4 Al2 Zn2 O7 -3.2(3) . . . 2_656 ? O11 Al2 Zn2 O7 -105.1(2) . . . 2_656 ? O8 Al2 Zn2 O7 149.0(3) . . . . ? O10 Al2 Zn2 O7 -106.3(2) . . . . ? N3 Al2 Zn2 O7 -28.5(3) . . . . ? N4 Al2 Zn2 O7 176.8(3) . . . . ? O11 Al2 Zn2 O7 74.9(2) . . . . ? O8 Al2 Zn2 O8 180.0 . . . 2_656 ? O7 Al2 Zn2 O8 31.0(3) . . . 2_656 ? O10 Al2 Zn2 O8 -75.3(2) . . . 2_656 ? N3 Al2 Zn2 O8 2.4(3) . . . 2_656 ? N4 Al2 Zn2 O8 -152.3(3) . . . 2_656 ? O11 Al2 Zn2 O8 105.9(2) . . . 2_656 ? O7 Al2 Zn2 O8 -149.0(3) . . . . ? O10 Al2 Zn2 O8 104.7(2) . . . . ? N3 Al2 Zn2 O8 -177.6(3) . . . . ? N4 Al2 Zn2 O8 27.7(3) . . . . ? O11 Al2 Zn2 O8 -74.1(2) . . . . ? O8 Al2 Zn2 Al2 -37(100) . . . 2_656 ? O7 Al2 Zn2 Al2 174(100) . . . 2_656 ? O10 Al2 Zn2 Al2 68(100) . . . 2_656 ? N3 Al2 Zn2 Al2 146(100) . . . 2_656 ? N4 Al2 Zn2 Al2 -9(100) . . . 2_656 ? O11 Al2 Zn2 Al2 -111(100) . . . 2_656 ? O10 C60 O9 Zn2 -5.9(9) . . . . ? C59 C60 O9 Zn2 172.2(4) . . . . ? O9 Zn2 O9 C60 -50(100) 2_656 . . . ? O7 Zn2 O9 C60 -140.1(5) 2_656 . . . ? O7 Zn2 O9 C60 39.9(5) . . . . ? O8 Zn2 O9 C60 149.2(5) 2_656 . . . ? O8 Zn2 O9 C60 -30.8(5) . . . . ? Al2 Zn2 O9 C60 -175.8(5) 2_656 . . . ? Al2 Zn2 O9 C60 4.2(5) . . . . ? O9 C60 O10 Al2 3.4(10) . . . . ? C59 C60 O10 Al2 -174.8(4) . . . . ? O8 Al2 O10 C60 42.1(6) . . . . ? O7 Al2 O10 C60 -41.2(6) . . . . ? N3 Al2 O10 C60 -133.7(6) . . . . ? N4 Al2 O10 C60 134.4(6) . . . . ? O11 Al2 O10 C60 157(4) . . . . ? Zn2 Al2 O10 C60 0.0(5) . . . . ? O8 Al2 O11 C61 159.4(5) . . . . ? O7 Al2 O11 C61 -117.5(5) . . . . ? O10 Al2 O11 C61 44(4) . . . . ? N3 Al2 O11 C61 -24.9(5) . . . . ? N4 Al2 O11 C61 67.0(5) . . . . ? Zn2 Al2 O11 C61 -158.8(5) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 1.096 _refine_diff_density_min -1.409 _refine_diff_density_rms 0.139