# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_contact_author ; Prof. Janusz Lewi\'nski, Department of Chemistry Warsaw University of Technology Noakowskiego 3, PL-00-664 Warszawa Poland ; _publ_contact_author_phone '048 22 2347315' _publ_contact_author_fax '048 22 2347279' _publ_contact_author_email lewin@ch.pw.edu.pl #====================================================== # 2. TITLE AND AUTHOR LIST _publ_section_title ; Development of Chiral N,N-Ditopic Metalloligands Based on Cinchona Alkaloids for Constructing Homochiral Coordination Polymers ; loop_ _publ_author_name _publ_author_address J.Lewinski ; Department of Chemistry Warsaw University of Technology Noakowskiego 3, PL-00-664 Warszawa Poland e-mail: lewin@ch.pw.edu.pl ; 'Tomasz Kaczorowski' ; Department of Chemistry Warsaw University of Technology Noakowskiego 3, PL-00-664 Warszawa Poland ; 'Iwona Justyniak' ; Institute of Physical Chemistry, Polish Academy of Sciences Kasprzaka 44/52, PL-01-224 Warszawa Poland ; 'Daniel Prochowicz' ; Department of Chemistry Warsaw University of Technology Noakowskiego 3, PL-00-664 Warszawa Poland ; _publ_contact_author_name 'Prof. Janusz Lewinski,' # Attachment 'comp2b_rev.cif' data_comp2b_rev _database_code_depnum_ccdc_archive 'CCDC 758470' #TrackingRef 'comp2b_rev.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C57 H80 Al2 N4 O2 Zn' _chemical_formula_weight 972.60 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 9.5132(10) _cell_length_b 18.4101(16) _cell_length_c 30.0492(19) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5262.6(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 21663 _cell_measurement_theta_min 1.018 _cell_measurement_theta_max 21.967 _exptl_crystal_description pillar-shaped _exptl_crystal_colour orange _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.228 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2088 _exptl_absorpt_coefficient_mu 0.545 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3934 _exptl_absorpt_correction_T_max 0.8956 _exptl_absorpt_process_details 'Scalepak (Otwinowski, Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device '\k-geometry diffractometr' _diffrn_measurement_device_type 'Nonius Kappa-CCD' _diffrn_measurement_method 'area detector \w scans' _diffrn_measurement_details ; 82 frames, \w rotation 2\% per frame (170s per frame) 20 frames, \w rotation 2\% per frame (170s per frame) ; _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6380 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0712 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.36 _diffrn_reflns_theta_max 21.97 _reflns_number_total 6380 _reflns_number_gt 4311 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Collect (Nonius B.V. 1998)' _computing_cell_refinement 'Denzo & Scalepak (Otwinowski, Minor, 1997)' _computing_data_reduction 'Denzo & Scalepak (Otwinowski, Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; DIAMOND v2.1 (Brandenburg, 1999) Ortep-3 for Windows, L.J.Farrugia (1997) J.Appl.Cryst. 30, 565, ORTEP III (Burnett, Johnson, 1996) ; _computing_publication_material ; SHELXL-97 (Sheldrick, 1997), ; _refine_special_details ; The structure contained additional molecules of toluene. The toluene molecules appear to be highly disordered and it was difficult to model their positions and distribution reliably. Therefore, the SQUEEZE function of PLATON (van der Sluis & Spek, 1990; Spek, 2001) was used to eliminate the contribution of the electron density in the solvent region from the intensity data, and the model with one toluene molecule was employed for the final refinement. 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^)+(0.0837P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _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 0.00(2) _refine_ls_number_reflns 6380 _refine_ls_number_parameters 595 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0943 _refine_ls_R_factor_gt 0.0706 _refine_ls_wR_factor_ref 0.1642 _refine_ls_wR_factor_gt 0.1496 _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_restrained_S_all 0.999 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.001 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 -0.2061(10) 1.0624(4) -0.0376(3) 0.049(2) Uani 1 1 d . . . H1A H -0.2075 1.0473 -0.0692 0.059 Uiso 1 1 calc R . . H1B H -0.2984 1.0492 -0.0247 0.059 Uiso 1 1 calc R . . C2 C -0.1937(14) 1.1467(5) -0.0364(3) 0.090(4) Uani 1 1 d . . . H2A H -0.2726 1.1682 -0.0527 0.135 Uiso 1 1 calc R . . H2B H -0.1051 1.1616 -0.0504 0.135 Uiso 1 1 calc R . . H2C H -0.1956 1.1635 -0.0055 0.135 Uiso 1 1 calc R . . C3 C -0.0693(9) 0.8968(4) -0.0170(3) 0.047(2) Uani 1 1 d . . . H3A H 0.0157 0.8828 -0.0339 0.057 Uiso 1 1 calc R . . H3B H -0.0630 0.8728 0.0125 0.057 Uiso 1 1 calc R . . C4 C -0.1964(12) 0.8656(5) -0.0411(3) 0.068(3) Uani 1 1 d . . . H4A H -0.1857 0.8128 -0.0439 0.102 Uiso 1 1 calc R . . H4B H -0.2034 0.8873 -0.0708 0.102 Uiso 1 1 calc R . . H4C H -0.2818 0.8765 -0.0241 0.102 Uiso 1 1 calc R . . C5 C 0.3050(13) 1.1501(5) -0.0143(3) 0.069(3) Uani 1 1 d . . . H5A H 0.3071 1.1695 -0.0451 0.083 Uiso 1 1 calc R . . H5B H 0.2306 1.1765 0.0021 0.083 Uiso 1 1 calc R . . C6 C 0.4274(13) 1.1636(7) 0.0048(4) 0.103(4) Uani 1 1 d . . . H6A H 0.4448 1.2161 0.0047 0.155 Uiso 1 1 calc R . . H6B H 0.5023 1.1389 -0.0117 0.155 Uiso 1 1 calc R . . H6C H 0.4257 1.1459 0.0356 0.155 Uiso 1 1 calc R . . C7 C 0.3753(13) 0.9766(8) 0.0143(4) 0.125(6) Uani 1 1 d . . . H7A H 0.4681 0.9822 -0.0003 0.150 Uiso 1 1 calc R . . H7B H 0.3836 0.9978 0.0445 0.150 Uiso 1 1 calc R . . C8 C 0.3457(17) 0.8902(5) 0.0200(4) 0.144(7) Uani 1 1 d . . . H8A H 0.4222 0.8681 0.0371 0.216 Uiso 1 1 calc R . . H8B H 0.3404 0.8674 -0.0094 0.216 Uiso 1 1 calc R . . H8C H 0.2565 0.8830 0.0357 0.216 Uiso 1 1 calc R . . C9 C 0.1026(8) 1.0084(5) 0.0719(2) 0.041(2) Uani 1 1 d . . . H9 H 0.1658 0.9651 0.0703 0.049 Uiso 1 1 calc R . . C10 C 0.1763(9) 1.0634(4) 0.1017(2) 0.036(2) Uani 1 1 d . . . C11 C 0.1679(9) 1.1361(5) 0.0950(2) 0.041(2) Uani 1 1 d . . . H11 H 0.1161 1.1547 0.0705 0.049 Uiso 1 1 calc R . . C12 C 0.2369(8) 1.1840(4) 0.1248(2) 0.038(2) Uani 1 1 d . . . H12 H 0.2293 1.2346 0.1189 0.046 Uiso 1 1 calc R . . C13 C 0.3232(9) 1.0912(4) 0.1662(2) 0.041(2) Uani 1 1 d . . . C14 C 0.4064(9) 1.0665(5) 0.2030(2) 0.041(2) Uani 1 1 d . . . H14 H 0.4525 1.1011 0.2213 0.050 Uiso 1 1 calc R . . C15 C 0.4208(9) 0.9938(5) 0.2122(3) 0.047(2) Uani 1 1 d . . . H15 H 0.4742 0.9783 0.2372 0.057 Uiso 1 1 calc R . . C16 C 0.3565(10) 0.9430(5) 0.1847(3) 0.052(3) Uani 1 1 d . . . H16 H 0.3695 0.8928 0.1908 0.062 Uiso 1 1 calc R . . C17 C 0.2751(9) 0.9625(4) 0.1491(3) 0.045(2) Uani 1 1 d . . . H17 H 0.2309 0.9264 0.1313 0.053 Uiso 1 1 calc R . . C18 C 0.2571(8) 1.0385(4) 0.1389(2) 0.036(2) Uani 1 1 d . . . C19 C -0.0443(8) 0.9799(5) 0.0892(3) 0.036(2) Uani 1 1 d . . . H19 H -0.0412 0.9257 0.0875 0.044 Uiso 1 1 calc R . . C20 C -0.0849(8) 0.9993(5) 0.1375(2) 0.047(2) Uani 1 1 d . . . H20A H -0.0561 0.9598 0.1580 0.057 Uiso 1 1 calc R . . H20B H -0.0372 1.0446 0.1468 0.057 Uiso 1 1 calc R . . C21 C -0.2450(8) 1.0093(5) 0.1390(3) 0.048(2) Uani 1 1 d . . . H21 H -0.2784 1.0111 0.1706 0.058 Uiso 1 1 calc R . . C22 C -0.3139(11) 0.9469(5) 0.1145(2) 0.046(2) Uani 1 1 d . . . H22A H -0.4170 0.9484 0.1189 0.056 Uiso 1 1 calc R . . H22B H -0.2782 0.9000 0.1260 0.056 Uiso 1 1 calc R . . C23 C -0.2780(9) 0.9549(5) 0.0647(2) 0.044(2) Uani 1 1 d . . . H23A H -0.2556 0.9065 0.0523 0.053 Uiso 1 1 calc R . . H23B H -0.3609 0.9741 0.0487 0.053 Uiso 1 1 calc R . . C24 C -0.2055(9) 1.0786(4) 0.0701(2) 0.041(2) Uani 1 1 d . . . H24A H -0.2697 1.0970 0.0467 0.049 Uiso 1 1 calc R . . H24B H -0.1234 1.1116 0.0714 0.049 Uiso 1 1 calc R . . C25 C -0.2817(10) 1.0801(4) 0.1150(2) 0.049(2) Uani 1 1 d . . . H25 H -0.3846 1.0779 0.1083 0.059 Uiso 1 1 calc R . . C26 C -0.2583(11) 1.1490(6) 0.1420(3) 0.076(3) Uani 1 1 d . . . H26 H -0.2856 1.1472 0.1723 0.091 Uiso 1 1 calc R . . C27 C -0.2065(13) 1.2087(6) 0.1285(3) 0.077(3) Uani 1 1 d . . . H27A H -0.1773 1.2137 0.0984 0.093 Uiso 1 1 calc R . . H27B H -0.1969 1.2483 0.1485 0.093 Uiso 1 1 calc R . . C28 C 0.0843(8) 0.9959(4) -0.0948(2) 0.0268(19) Uani 1 1 d . . . H28 H 0.0155 0.9548 -0.0947 0.032 Uiso 1 1 calc R . . C29 C 0.0193(8) 1.0554(5) -0.1260(2) 0.031(2) Uani 1 1 d . . . C30 C 0.0421(8) 1.1265(4) -0.1176(2) 0.031(2) Uani 1 1 d . . . H30 H 0.1027 1.1411 -0.0941 0.037 Uiso 1 1 calc R . . C31 C -0.0265(9) 1.1787(4) -0.1445(3) 0.040(2) Uani 1 1 d . . . H31 H -0.0084 1.2285 -0.1386 0.048 Uiso 1 1 calc R . . C32 C -0.1377(9) 1.0909(4) -0.1860(3) 0.036(2) Uani 1 1 d . . . C33 C -0.2334(8) 1.0738(4) -0.2202(3) 0.040(2) Uani 1 1 d . . . H33 H -0.2796 1.1115 -0.2361 0.049 Uiso 1 1 calc R . . C34 C -0.2593(9) 1.0031(5) -0.2305(2) 0.045(2) Uani 1 1 d . . . H34 H -0.3240 0.9919 -0.2535 0.053 Uiso 1 1 calc R . . C35 C -0.1916(9) 0.9461(4) -0.2074(2) 0.035(2) Uani 1 1 d . . . H35 H -0.2099 0.8971 -0.2154 0.042 Uiso 1 1 calc R . . C36 C -0.1021(8) 0.9609(4) -0.1744(2) 0.034(2) Uani 1 1 d . . . H36 H -0.0594 0.9217 -0.1588 0.041 Uiso 1 1 calc R . . C37 C -0.0684(8) 1.0331(5) -0.1618(2) 0.035(2) Uani 1 1 d . . . C38 C 0.2256(8) 0.9625(4) -0.1073(2) 0.033(2) Uani 1 1 d . . . H38 H 0.2266 0.9120 -0.0950 0.039 Uiso 1 1 calc R . . C39 C 0.2612(8) 0.9565(4) -0.1575(2) 0.038(2) Uani 1 1 d . . . H39A H 0.2333 0.9081 -0.1687 0.046 Uiso 1 1 calc R . . H39B H 0.2084 0.9937 -0.1743 0.046 Uiso 1 1 calc R . . C40 C 0.4208(8) 0.9677(4) -0.1643(3) 0.035(2) Uani 1 1 d . . . H40 H 0.4496 0.9539 -0.1952 0.042 Uiso 1 1 calc R . . C41 C 0.4992(10) 0.9228(5) -0.1298(2) 0.053(3) Uani 1 1 d . . . H41A H 0.6016 0.9245 -0.1357 0.064 Uiso 1 1 calc R . . H41B H 0.4683 0.8715 -0.1313 0.064 Uiso 1 1 calc R . . C42 C 0.4677(10) 0.9542(7) -0.0831(3) 0.068(3) Uani 1 1 d . . . H42A H 0.4497 0.9139 -0.0621 0.082 Uiso 1 1 calc R . . H42B H 0.5507 0.9815 -0.0723 0.082 Uiso 1 1 calc R . . C43 C 0.3858(10) 1.0675(5) -0.1101(3) 0.059(3) Uani 1 1 d . . . H43A H 0.4540 1.0962 -0.0925 0.071 Uiso 1 1 calc R . . H43B H 0.3028 1.0986 -0.1158 0.071 Uiso 1 1 calc R . . C44 C 0.4537(10) 1.0461(4) -0.1551(3) 0.049(3) Uani 1 1 d . . . H44 H 0.5580 1.0506 -0.1518 0.059 Uiso 1 1 calc R . . C45 C 0.4075(13) 1.0991(6) -0.1909(4) 0.078(4) Uani 1 1 d . . . H45 H 0.3996 1.1488 -0.1827 0.094 Uiso 1 1 calc R . . C46 C 0.3784(12) 1.0826(6) -0.2310(5) 0.087(4) Uani 1 1 d . . . H46A H 0.3850 1.0335 -0.2406 0.105 Uiso 1 1 calc R . . H46B H 0.3502 1.1193 -0.2513 0.105 Uiso 1 1 calc R . . C47 C -0.3994(8) 1.2589(4) -0.2225(3) 0.039(2) Uani 1 1 d . . . H47A H -0.4336 1.2206 -0.2429 0.047 Uiso 1 1 calc R . . H47B H -0.4364 1.2481 -0.1924 0.047 Uiso 1 1 calc R . . C48 C -0.4585(10) 1.3325(5) -0.2378(3) 0.058(3) Uani 1 1 d . . . H48A H -0.5615 1.3304 -0.2380 0.086 Uiso 1 1 calc R . . H48B H -0.4246 1.3431 -0.2679 0.086 Uiso 1 1 calc R . . H48C H -0.4273 1.3707 -0.2174 0.086 Uiso 1 1 calc R . . C49 C -0.0269(10) 1.2590(5) -0.2638(3) 0.057(3) Uani 1 1 d . . . H49A H -0.0464 1.2231 -0.2876 0.069 Uiso 1 1 calc R . . H49B H -0.0282 1.3075 -0.2780 0.069 Uiso 1 1 calc R . . C50 C 0.1143(11) 1.2461(5) -0.2484(3) 0.070(3) Uani 1 1 d . . . H50A H 0.1799 1.2506 -0.2734 0.105 Uiso 1 1 calc R . . H50B H 0.1207 1.1972 -0.2358 0.105 Uiso 1 1 calc R . . H50C H 0.1383 1.2820 -0.2255 0.105 Uiso 1 1 calc R . . C60 C 0.3665(12) 0.2457(7) 0.3914(3) 0.084(3) Uani 1 1 d . . . H60A H 0.4084 0.2465 0.3616 0.127 Uiso 1 1 calc R . . H60B H 0.3863 0.1989 0.4056 0.127 Uiso 1 1 calc R . . H60C H 0.4069 0.2849 0.4094 0.127 Uiso 1 1 calc R . . C61 C 0.2088(12) 0.2562(6) 0.3878(3) 0.066(3) Uani 1 1 d . . . C62 C 0.1411(13) 0.2691(5) 0.3467(3) 0.065(3) Uani 1 1 d . . . H62 H 0.1960 0.2721 0.3204 0.078 Uiso 1 1 calc R . . C63 C -0.0026(13) 0.2775(5) 0.3438(4) 0.069(3) Uani 1 1 d . . . H63 H -0.0456 0.2846 0.3156 0.083 Uiso 1 1 calc R . . C64 C -0.0830(14) 0.2755(5) 0.3814(4) 0.074(3) Uani 1 1 d . . . H64 H -0.1818 0.2821 0.3794 0.089 Uiso 1 1 calc R . . C65 C -0.0208(16) 0.2640(6) 0.4223(4) 0.080(4) Uani 1 1 d . . . H65 H -0.0779 0.2620 0.4482 0.096 Uiso 1 1 calc R . . C66 C 0.1218(14) 0.2555(6) 0.4262(3) 0.067(3) Uani 1 1 d . . . H66 H 0.1627 0.2490 0.4547 0.081 Uiso 1 1 calc R . . O1 O 0.0878(5) 1.0346(3) 0.02739(15) 0.0410(15) Uani 1 1 d . . . O2 O 0.0898(5) 1.0215(3) -0.05068(15) 0.0332(13) Uani 1 1 d . . . N1 N -0.1897(8) 1.3354(3) -0.15971(18) 0.0393(17) Uani 1 1 d . . . N2 N -0.1567(7) 1.0044(3) 0.05759(18) 0.0345(17) Uani 1 1 d . . . N3 N 0.3421(7) 1.0040(5) -0.0841(2) 0.050(2) Uani 1 1 d . . . N4 N -0.1135(7) 1.1630(4) -0.1770(2) 0.0399(18) Uani 1 1 d . . . Zn1 Zn -0.19036(11) 1.25518(5) -0.22053(3) 0.0445(3) Uani 1 1 d . . . Al1 Al -0.0615(3) 1.00380(14) -0.00702(7) 0.0367(6) Uani 1 1 d . . . Al2 Al 0.2479(3) 1.0321(3) -0.01709(9) 0.0966(15) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.055(6) 0.038(5) 0.055(5) 0.008(4) 0.015(5) 0.014(5) C2 0.136(11) 0.060(7) 0.073(7) 0.029(5) 0.051(8) 0.030(8) C3 0.067(7) 0.041(5) 0.034(4) 0.010(4) 0.010(5) -0.013(5) C4 0.105(9) 0.055(6) 0.044(5) -0.006(4) 0.005(6) -0.021(7) C5 0.076(8) 0.047(6) 0.085(7) 0.002(5) 0.019(7) -0.005(6) C6 0.112(12) 0.088(10) 0.110(10) -0.024(8) 0.013(9) 0.013(9) C7 0.075(9) 0.199(18) 0.100(9) -0.028(10) -0.004(8) 0.014(10) C8 0.29(2) 0.024(6) 0.118(9) -0.037(6) 0.143(12) -0.068(9) C9 0.038(6) 0.055(6) 0.030(4) -0.005(4) -0.003(4) -0.005(5) C10 0.043(6) 0.032(5) 0.031(4) -0.003(4) 0.012(4) -0.005(5) C11 0.040(6) 0.056(6) 0.026(4) 0.003(4) 0.002(4) 0.003(5) C12 0.044(6) 0.039(5) 0.032(5) 0.001(4) 0.010(4) 0.000(4) C13 0.038(6) 0.052(6) 0.033(4) 0.000(4) 0.008(5) 0.000(5) C14 0.039(6) 0.052(6) 0.033(5) 0.001(4) 0.004(4) 0.005(5) C15 0.046(6) 0.065(7) 0.030(5) 0.003(5) 0.000(4) 0.008(5) C16 0.072(7) 0.050(6) 0.033(5) 0.005(5) 0.003(5) 0.002(6) C17 0.057(6) 0.042(6) 0.035(5) -0.003(4) 0.001(5) 0.004(5) C18 0.034(5) 0.051(6) 0.025(4) 0.002(4) 0.006(4) 0.000(4) C19 0.027(5) 0.045(6) 0.037(5) 0.005(4) -0.012(4) 0.000(4) C20 0.038(6) 0.078(7) 0.026(5) -0.006(5) 0.003(4) -0.008(5) C21 0.038(6) 0.082(7) 0.023(4) -0.005(5) 0.002(4) -0.008(5) C22 0.039(6) 0.062(6) 0.038(5) -0.001(4) 0.003(5) -0.009(6) C23 0.036(6) 0.057(6) 0.041(5) -0.006(4) 0.001(4) 0.005(5) C24 0.037(5) 0.042(5) 0.043(5) -0.001(4) 0.007(5) 0.006(4) C25 0.052(7) 0.051(6) 0.045(5) -0.010(4) -0.002(5) -0.004(5) C26 0.107(10) 0.068(8) 0.051(6) -0.027(5) 0.024(6) 0.003(7) C27 0.103(10) 0.056(7) 0.073(7) -0.015(6) 0.024(7) 0.011(7) C28 0.021(5) 0.034(5) 0.025(4) -0.001(4) -0.008(4) -0.003(4) C29 0.023(5) 0.049(6) 0.022(4) -0.004(4) -0.001(4) 0.009(4) C30 0.033(5) 0.035(5) 0.024(4) 0.007(4) 0.008(4) -0.007(4) C31 0.048(6) 0.023(5) 0.047(5) 0.000(4) 0.015(5) 0.001(4) C32 0.042(6) 0.034(6) 0.033(5) -0.011(4) 0.000(5) 0.002(4) C33 0.039(6) 0.045(6) 0.038(5) -0.004(4) 0.004(5) 0.007(4) C34 0.044(6) 0.061(6) 0.030(5) -0.004(4) 0.009(4) -0.004(5) C35 0.042(5) 0.038(5) 0.026(4) -0.007(4) 0.006(4) 0.007(5) C36 0.043(6) 0.030(5) 0.028(5) -0.002(4) 0.000(4) -0.002(4) C37 0.032(5) 0.051(6) 0.022(4) 0.010(4) 0.007(4) 0.004(5) C38 0.036(6) 0.033(5) 0.030(4) -0.004(3) -0.003(4) -0.001(4) C39 0.059(6) 0.032(5) 0.025(4) -0.003(4) -0.003(4) 0.002(4) C40 0.023(5) 0.046(6) 0.036(5) -0.004(4) 0.011(4) -0.005(4) C41 0.055(7) 0.058(6) 0.046(5) -0.002(5) -0.004(5) 0.008(5) C42 0.039(6) 0.138(10) 0.028(5) -0.010(6) -0.005(5) 0.020(7) C43 0.031(6) 0.064(7) 0.082(7) -0.048(6) 0.015(5) -0.015(5) C44 0.047(6) 0.027(5) 0.073(7) -0.018(5) 0.018(5) -0.017(5) C45 0.096(10) 0.048(7) 0.091(8) -0.011(7) 0.058(8) -0.004(7) C46 0.064(8) 0.045(7) 0.153(12) 0.034(7) 0.003(8) 0.016(6) C47 0.048(5) 0.037(5) 0.032(4) -0.003(5) 0.002(4) -0.009(5) C48 0.056(7) 0.058(7) 0.059(6) -0.001(5) -0.023(5) 0.001(5) C49 0.062(7) 0.062(7) 0.048(5) 0.028(5) -0.002(5) 0.006(6) C50 0.085(8) 0.053(6) 0.072(6) -0.008(6) 0.024(6) -0.014(7) C60 0.109(10) 0.077(8) 0.067(6) 0.006(7) -0.020(6) -0.029(9) C61 0.080(8) 0.056(6) 0.063(7) 0.003(6) -0.001(6) -0.026(7) C62 0.090(10) 0.066(7) 0.040(6) 0.003(5) 0.008(6) -0.027(6) C63 0.070(9) 0.072(8) 0.066(8) 0.010(5) -0.003(7) -0.018(6) C64 0.106(10) 0.043(7) 0.073(8) 0.003(5) 0.015(8) 0.003(6) C65 0.131(12) 0.046(7) 0.062(8) -0.006(6) 0.028(8) -0.029(8) C66 0.108(9) 0.045(6) 0.049(6) -0.010(5) -0.008(6) -0.028(8) O1 0.038(3) 0.062(4) 0.022(3) -0.011(3) 0.005(3) -0.003(3) O2 0.039(3) 0.038(3) 0.023(3) 0.000(2) -0.003(2) -0.002(3) N1 0.050(5) 0.042(5) 0.026(4) 0.005(3) -0.004(4) 0.000(4) N2 0.035(4) 0.038(4) 0.030(3) -0.008(3) 0.000(3) -0.006(4) N3 0.025(5) 0.086(6) 0.039(4) -0.020(4) 0.002(4) -0.010(5) N4 0.035(5) 0.053(5) 0.032(4) -0.004(3) 0.001(4) 0.000(4) Zn1 0.0512(6) 0.0457(6) 0.0365(5) 0.0038(5) 0.0015(5) 0.0059(6) Al1 0.0365(16) 0.0416(16) 0.0320(13) -0.0001(11) 0.0018(12) 0.0019(13) Al2 0.0321(18) 0.225(5) 0.0329(16) -0.018(2) -0.0015(14) -0.004(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 C1 C2 1.558(11) . ? C1 Al1 1.974(9) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 C4 1.523(12) . ? C3 Al1 1.993(8) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.322(14) . ? C5 Al2 2.242(10) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.626(16) . ? C7 Al2 1.844(13) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 O1 1.429(9) . ? C9 C10 1.523(10) . ? C9 C19 1.581(11) . ? C9 H9 1.0000 . ? C10 C11 1.354(10) . ? C10 C18 1.431(11) . ? C11 C12 1.418(10) . ? C11 H11 0.9500 . ? C12 N1 1.311(9) 3_575 ? C12 H12 0.9500 . ? C13 N1 1.371(9) 3_575 ? C13 C18 1.418(11) . ? C13 C14 1.432(11) . ? C14 C15 1.374(11) . ? C14 H14 0.9500 . ? C15 C16 1.391(11) . ? C15 H15 0.9500 . ? C16 C17 1.369(10) . ? C16 H16 0.9500 . ? C17 C18 1.443(10) . ? C17 H17 0.9500 . ? C19 N2 1.499(9) . ? C19 C20 1.544(11) . ? C19 H19 1.0000 . ? C20 C21 1.534(11) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.513(11) . ? C21 C25 1.530(12) . ? C21 H21 1.0000 . ? C22 C23 1.542(10) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 N2 1.486(10) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 N2 1.492(9) . ? C24 C25 1.532(10) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.522(12) . ? C25 H25 1.0000 . ? C26 C27 1.270(13) . ? C26 H26 0.9500 . ? C27 H27A 0.9500 . ? C27 H27B 0.9500 . ? C28 O2 1.409(8) . ? C28 C38 1.525(10) . ? C28 C29 1.569(10) . ? C28 H28 1.0000 . ? C29 C30 1.351(10) . ? C29 C37 1.421(10) . ? C30 C31 1.415(10) . ? C30 H30 0.9500 . ? C31 N4 1.314(10) . ? C31 H31 0.9500 . ? C32 N4 1.374(10) . ? C32 C33 1.410(10) . ? C32 C37 1.447(11) . ? C33 C34 1.360(11) . ? C33 H33 0.9500 . ? C34 C35 1.415(11) . ? C34 H34 0.9500 . ? C35 C36 1.334(10) . ? C35 H35 0.9500 . ? C36 C37 1.419(11) . ? C36 H36 0.9500 . ? C38 N3 1.516(10) . ? C38 C39 1.548(9) . ? C38 H38 1.0000 . ? C39 C40 1.546(10) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C44 1.503(10) . ? C40 C41 1.523(10) . ? C40 H40 1.0000 . ? C41 C42 1.547(11) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 N3 1.506(12) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 N3 1.466(11) . ? C43 C44 1.551(11) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.517(14) . ? C44 H44 1.0000 . ? C45 C46 1.274(14) . ? C45 H45 0.9500 . ? C46 H46A 0.9500 . ? C46 H46B 0.9500 . ? C47 C48 1.537(11) . ? C47 Zn1 1.990(8) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C50 1.440(12) . ? C49 Zn1 2.029(9) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C60 C61 1.517(14) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 C62 1.411(13) . ? C61 C66 1.420(13) . ? C62 C63 1.378(14) . ? C62 H62 0.9500 . ? C63 C64 1.363(13) . ? C63 H63 0.9500 . ? C64 C65 1.381(15) . ? C64 H64 0.9500 . ? C65 C66 1.370(14) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? O1 Al1 1.847(5) . ? O1 Al2 2.027(6) . ? O2 Al2 1.822(6) . ? O2 Al1 1.975(5) . ? N1 C12 1.311(9) 3_475 ? N1 C13 1.371(9) 3_475 ? N1 Zn1 2.350(6) . ? N2 Al1 2.142(6) . ? N3 Al2 2.263(7) . ? N4 Zn1 2.264(7) . ? 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 C2 C1 Al1 118.8(7) . . ? C2 C1 H1A 107.6 . . ? Al1 C1 H1A 107.6 . . ? C2 C1 H1B 107.6 . . ? Al1 C1 H1B 107.6 . . ? H1A C1 H1B 107.1 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C4 C3 Al1 118.3(6) . . ? C4 C3 H3A 107.7 . . ? Al1 C3 H3A 107.7 . . ? C4 C3 H3B 107.7 . . ? Al1 C3 H3B 107.7 . . ? H3A C3 H3B 107.1 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 Al2 114.3(9) . . ? C6 C5 H5A 108.7 . . ? Al2 C5 H5A 108.7 . . ? C6 C5 H5B 108.7 . . ? Al2 C5 H5B 108.7 . . ? H5A C5 H5B 107.6 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C8 C7 Al2 118.8(10) . . ? C8 C7 H7A 107.6 . . ? Al2 C7 H7A 107.6 . . ? C8 C7 H7B 107.6 . . ? Al2 C7 H7B 107.6 . . ? H7A C7 H7B 107.1 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? O1 C9 C10 111.8(6) . . ? O1 C9 C19 109.4(6) . . ? C10 C9 C19 115.7(6) . . ? O1 C9 H9 106.4 . . ? C10 C9 H9 106.4 . . ? C19 C9 H9 106.4 . . ? C11 C10 C18 117.6(7) . . ? C11 C10 C9 122.8(7) . . ? C18 C10 C9 119.5(7) . . ? C10 C11 C12 119.6(7) . . ? C10 C11 H11 120.2 . . ? C12 C11 H11 120.2 . . ? N1 C12 C11 125.5(7) 3_575 . ? N1 C12 H12 117.2 3_575 . ? C11 C12 H12 117.2 . . ? N1 C13 C18 123.4(7) 3_575 . ? N1 C13 C14 118.2(8) 3_575 . ? C18 C13 C14 118.3(7) . . ? C15 C14 C13 121.4(8) . . ? C15 C14 H14 119.3 . . ? C13 C14 H14 119.3 . . ? C14 C15 C16 119.4(8) . . ? C14 C15 H15 120.3 . . ? C16 C15 H15 120.3 . . ? C17 C16 C15 122.5(8) . . ? C17 C16 H16 118.7 . . ? C15 C16 H16 118.7 . . ? C16 C17 C18 119.2(8) . . ? C16 C17 H17 120.4 . . ? C18 C17 H17 120.4 . . ? C13 C18 C10 118.1(7) . . ? C13 C18 C17 119.2(7) . . ? C10 C18 C17 122.7(7) . . ? N2 C19 C20 110.4(6) . . ? N2 C19 C9 108.8(6) . . ? C20 C19 C9 117.0(6) . . ? N2 C19 H19 106.7 . . ? C20 C19 H19 106.7 . . ? C9 C19 H19 106.7 . . ? C21 C20 C19 107.7(6) . . ? C21 C20 H20A 110.2 . . ? C19 C20 H20A 110.2 . . ? C21 C20 H20B 110.2 . . ? C19 C20 H20B 110.2 . . ? H20A C20 H20B 108.5 . . ? C22 C21 C25 108.5(7) . . ? C22 C21 C20 108.9(8) . . ? C25 C21 C20 108.4(8) . . ? C22 C21 H21 110.3 . . ? C25 C21 H21 110.3 . . ? C20 C21 H21 110.3 . . ? C21 C22 C23 107.7(7) . . ? C21 C22 H22A 110.2 . . ? C23 C22 H22A 110.2 . . ? C21 C22 H22B 110.2 . . ? C23 C22 H22B 110.2 . . ? H22A C22 H22B 108.5 . . ? N2 C23 C22 111.8(6) . . ? N2 C23 H23A 109.3 . . ? C22 C23 H23A 109.3 . . ? N2 C23 H23B 109.3 . . ? C22 C23 H23B 109.3 . . ? H23A C23 H23B 107.9 . . ? N2 C24 C25 112.7(6) . . ? N2 C24 H24A 109.1 . . ? C25 C24 H24A 109.1 . . ? N2 C24 H24B 109.1 . . ? C25 C24 H24B 109.1 . . ? H24A C24 H24B 107.8 . . ? C26 C25 C21 115.2(7) . . ? C26 C25 C24 114.5(7) . . ? C21 C25 C24 107.0(7) . . ? C26 C25 H25 106.5 . . ? C21 C25 H25 106.5 . . ? C24 C25 H25 106.5 . . ? C27 C26 C25 127.5(9) . . ? C27 C26 H26 116.3 . . ? C25 C26 H26 116.2 . . ? C26 C27 H27A 120.0 . . ? C26 C27 H27B 120.0 . . ? H27A C27 H27B 120.0 . . ? O2 C28 C38 109.5(5) . . ? O2 C28 C29 110.1(6) . . ? C38 C28 C29 118.8(6) . . ? O2 C28 H28 105.9 . . ? C38 C28 H28 105.9 . . ? C29 C28 H28 105.9 . . ? C30 C29 C37 121.1(7) . . ? C30 C29 C28 120.0(6) . . ? C37 C29 C28 118.8(7) . . ? C29 C30 C31 118.4(7) . . ? C29 C30 H30 120.8 . . ? C31 C30 H30 120.8 . . ? N4 C31 C30 124.5(8) . . ? N4 C31 H31 117.7 . . ? C30 C31 H31 117.7 . . ? N4 C32 C33 117.8(7) . . ? N4 C32 C37 122.4(7) . . ? C33 C32 C37 119.8(7) . . ? C34 C33 C32 119.7(8) . . ? C34 C33 H33 120.2 . . ? C32 C33 H33 120.2 . . ? C33 C34 C35 121.1(8) . . ? C33 C34 H34 119.4 . . ? C35 C34 H34 119.4 . . ? C36 C35 C34 120.2(8) . . ? C36 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? C35 C36 C37 122.2(7) . . ? C35 C36 H36 118.9 . . ? C37 C36 H36 118.9 . . ? C36 C37 C29 127.2(7) . . ? C36 C37 C32 116.9(7) . . ? C29 C37 C32 115.8(8) . . ? N3 C38 C28 109.1(6) . . ? N3 C38 C39 108.9(6) . . ? C28 C38 C39 117.5(6) . . ? N3 C38 H38 106.9 . . ? C28 C38 H38 106.9 . . ? C39 C38 H38 106.9 . . ? C40 C39 C38 109.6(6) . . ? C40 C39 H39A 109.8 . . ? C38 C39 H39A 109.8 . . ? C40 C39 H39B 109.8 . . ? C38 C39 H39B 109.8 . . ? H39A C39 H39B 108.2 . . ? C44 C40 C41 107.1(7) . . ? C44 C40 C39 108.0(7) . . ? C41 C40 C39 108.5(6) . . ? C44 C40 H40 111.0 . . ? C41 C40 H40 111.0 . . ? C39 C40 H40 111.0 . . ? C40 C41 C42 108.6(7) . . ? C40 C41 H41A 110.0 . . ? C42 C41 H41A 110.0 . . ? C40 C41 H41B 110.0 . . ? C42 C41 H41B 110.0 . . ? H41A C41 H41B 108.4 . . ? N3 C42 C41 111.4(7) . . ? N3 C42 H42A 109.4 . . ? C41 C42 H42A 109.4 . . ? N3 C42 H42B 109.4 . . ? C41 C42 H42B 109.4 . . ? H42A C42 H42B 108.0 . . ? N3 C43 C44 112.4(7) . . ? N3 C43 H43A 109.1 . . ? C44 C43 H43A 109.1 . . ? N3 C43 H43B 109.1 . . ? C44 C43 H43B 109.1 . . ? H43A C43 H43B 107.9 . . ? C40 C44 C45 115.3(8) . . ? C40 C44 C43 108.5(7) . . ? C45 C44 C43 109.6(8) . . ? C40 C44 H44 107.8 . . ? C45 C44 H44 107.8 . . ? C43 C44 H44 107.8 . . ? C46 C45 C44 125.5(10) . . ? C46 C45 H45 117.3 . . ? C44 C45 H45 117.3 . . ? C45 C46 H46A 120.0 . . ? C45 C46 H46B 120.0 . . ? H46A C46 H46B 120.0 . . ? C48 C47 Zn1 113.9(6) . . ? C48 C47 H47A 108.8 . . ? Zn1 C47 H47A 108.8 . . ? C48 C47 H47B 108.8 . . ? Zn1 C47 H47B 108.8 . . ? H47A C47 H47B 107.7 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C50 C49 Zn1 120.2(6) . . ? C50 C49 H49A 107.3 . . ? Zn1 C49 H49A 107.3 . . ? C50 C49 H49B 107.3 . . ? Zn1 C49 H49B 107.3 . . ? H49A C49 H49B 106.9 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C61 C60 H60A 109.5 . . ? C61 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C61 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C62 C61 C66 116.5(10) . . ? C62 C61 C60 122.5(10) . . ? C66 C61 C60 121.1(10) . . ? C63 C62 C61 121.8(10) . . ? C63 C62 H62 119.1 . . ? C61 C62 H62 119.1 . . ? C64 C63 C62 120.0(11) . . ? C64 C63 H63 120.0 . . ? C62 C63 H63 120.0 . . ? C63 C64 C65 120.0(12) . . ? C63 C64 H64 120.0 . . ? C65 C64 H64 120.0 . . ? C66 C65 C64 121.2(11) . . ? C66 C65 H65 119.4 . . ? C64 C65 H65 119.4 . . ? C65 C66 C61 120.4(10) . . ? C65 C66 H66 119.8 . . ? C61 C66 H66 119.8 . . ? C9 O1 Al1 119.7(5) . . ? C9 O1 Al2 122.4(5) . . ? Al1 O1 Al2 101.6(2) . . ? C28 O2 Al2 126.0(4) . . ? C28 O2 Al1 122.9(4) . . ? Al2 O2 Al1 104.6(2) . . ? C12 N1 C13 115.6(7) 3_475 3_475 ? C12 N1 Zn1 116.7(5) 3_475 . ? C13 N1 Zn1 120.6(5) 3_475 . ? C23 N2 C24 106.5(6) . . ? C23 N2 C19 106.2(6) . . ? C24 N2 C19 109.7(6) . . ? C23 N2 Al1 117.2(4) . . ? C24 N2 Al1 111.4(4) . . ? C19 N2 Al1 105.8(5) . . ? C43 N3 C42 105.7(7) . . ? C43 N3 C38 111.3(6) . . ? C42 N3 C38 106.4(7) . . ? C43 N3 Al2 113.8(5) . . ? C42 N3 Al2 115.9(5) . . ? C38 N3 Al2 103.6(4) . . ? C31 N4 C32 117.7(7) . . ? C31 N4 Zn1 117.9(6) . . ? C32 N4 Zn1 123.9(5) . . ? C47 Zn1 C49 138.2(3) . . ? C47 Zn1 N4 111.4(3) . . ? C49 Zn1 N4 98.6(3) . . ? C47 Zn1 N1 90.2(3) . . ? C49 Zn1 N1 118.4(3) . . ? N4 Zn1 N1 91.2(2) . . ? O1 Al1 C1 128.9(3) . . ? O1 Al1 O2 76.1(2) . . ? C1 Al1 O2 96.2(3) . . ? O1 Al1 C3 114.6(3) . . ? C1 Al1 C3 116.4(4) . . ? O2 Al1 C3 95.2(3) . . ? O1 Al1 N2 79.4(2) . . ? C1 Al1 N2 97.2(3) . . ? O2 Al1 N2 155.4(2) . . ? C3 Al1 N2 97.2(3) . . ? O2 Al2 C7 140.1(6) . . ? O2 Al2 O1 75.4(2) . . ? C7 Al2 O1 99.8(5) . . ? O2 Al2 C5 108.9(4) . . ? C7 Al2 C5 111.0(6) . . ? O1 Al2 C5 97.8(3) . . ? O2 Al2 N3 79.0(2) . . ? C7 Al2 N3 93.9(5) . . ? O1 Al2 N3 152.8(3) . . ? C5 Al2 N3 99.1(4) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 21.97 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.839 _refine_diff_density_min -0.568 _refine_diff_density_rms 0.067 #======================================================= # 3. data comp 2a data_comp2a_rev _database_code_depnum_ccdc_archive 'CCDC 791383' #TrackingRef 'comp2a_rev.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C88 H120 Al4 N8 O4 Zn2' _chemical_formula_weight 1592.63 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' O O 0.0106 0.0060 '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' Al Al 0.0645 0.0514 '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 orthorhombic _symmetry_space_group_name_H-M 'P 21 21 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' _cell_length_a 25.1451(4) _cell_length_b 31.1622(7) _cell_length_c 14.4981(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 11360.4(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7863 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 24.108 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.931 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3392 _exptl_absorpt_coefficient_mu 0.493 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3853 _exptl_absorpt_correction_T_max 0.8285 _exptl_absorpt_process_details 'Scalepak (Otwinowski, Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa-CCD' _diffrn_measurement_method 'area detector \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12367 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0463 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.75 _diffrn_reflns_theta_max 21.26 _reflns_number_total 12367 _reflns_number_gt 10415 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Collect (Nonius B.V. 1998)' _computing_cell_refinement 'Denzo & Scalepak (Otwinowski, Minor, 1997)' _computing_data_reduction 'Denzo & Scalepak (Otwinowski, Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; DIAMOND v2.1 (Brandenburg, 1999) Ortep-3 for Windows, L.J.Farrugia (1997) J.Appl.Cryst. 30, 565, ORTEP III (Burnett, Johnson, 1996) ; _computing_publication_material ; SHELXL-97 (Sheldrick, 1997), ; _refine_special_details ; The structure contained molecules of toluene. The toluene molecules appear to be highly disordered and it was difficult to model their positions and distribution reliably. Therefore, the SQUEEZE function of PLATON (van der Sluis & Spek, 1990; Spek, 2001) was used to eliminate the contribution of the electron density in the solvent region from the intensity data. 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^)+(0.0577P)^2^+46.8914P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.12(2) _refine_ls_number_reflns 12367 _refine_ls_number_parameters 960 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0955 _refine_ls_R_factor_gt 0.0736 _refine_ls_wR_factor_ref 0.1894 _refine_ls_wR_factor_gt 0.1797 _refine_ls_goodness_of_fit_ref 1.136 _refine_ls_restrained_S_all 1.138 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C -0.1238(5) -0.2509(4) -0.7724(8) 0.090(4) Uani 1 1 d . . . H1A H -0.1392 -0.2225 -0.7607 0.136 Uiso 1 1 calc R . . H1B H -0.0879 -0.2476 -0.7980 0.136 Uiso 1 1 calc R . . H1C H -0.1218 -0.2670 -0.7144 0.136 Uiso 1 1 calc R . . C2 C -0.1359(6) -0.3304(4) -0.9333(8) 0.092(4) Uani 1 1 d . . . H2A H -0.1593 -0.3389 -0.9842 0.137 Uiso 1 1 calc R . . H2B H -0.1303 -0.3551 -0.8923 0.137 Uiso 1 1 calc R . . H2C H -0.1017 -0.3208 -0.9580 0.137 Uiso 1 1 calc R . . C3 C -0.2637(5) -0.2335(3) -0.6824(7) 0.063(3) Uani 1 1 d . . . H3A H -0.2298 -0.2305 -0.6496 0.095 Uiso 1 1 calc R . . H3B H -0.2931 -0.2315 -0.6383 0.095 Uiso 1 1 calc R . . H3C H -0.2669 -0.2105 -0.7283 0.095 Uiso 1 1 calc R . . C4 C -0.3365(4) -0.3126(3) -0.7823(7) 0.069(3) Uani 1 1 d . . . H4A H -0.3495 -0.2967 -0.8361 0.103 Uiso 1 1 calc R . . H4B H -0.3617 -0.3094 -0.7313 0.103 Uiso 1 1 calc R . . H4C H -0.3329 -0.3430 -0.7980 0.103 Uiso 1 1 calc R . . C5 C -0.4019(4) -0.5300(3) -0.3172(7) 0.059(3) Uani 1 1 d . . . H5A H -0.4267 -0.5340 -0.2658 0.089 Uiso 1 1 calc R . . H5B H -0.4199 -0.5368 -0.3754 0.089 Uiso 1 1 calc R . . H5C H -0.3897 -0.5002 -0.3185 0.089 Uiso 1 1 calc R . . C6 C -0.3393(5) -0.6087(4) -0.1912(7) 0.073(3) Uani 1 1 d . . . H6A H -0.3715 -0.6036 -0.1546 0.109 Uiso 1 1 calc R . . H6B H -0.3078 -0.6032 -0.1532 0.109 Uiso 1 1 calc R . . H6C H -0.3388 -0.6386 -0.2123 0.109 Uiso 1 1 calc R . . C7 C -0.1769(6) -0.5315(5) -0.3971(9) 0.123(6) Uani 1 1 d . . . H7A H -0.1457 -0.5502 -0.4016 0.184 Uiso 1 1 calc R . . H7B H -0.1654 -0.5019 -0.3860 0.184 Uiso 1 1 calc R . . H7C H -0.1971 -0.5328 -0.4549 0.184 Uiso 1 1 calc R . . C8 C -0.1973(6) -0.6005(3) -0.2218(9) 0.096(4) Uani 1 1 d . . . H8A H -0.2230 -0.6065 -0.1727 0.144 Uiso 1 1 calc R . . H8B H -0.1626 -0.5940 -0.1945 0.144 Uiso 1 1 calc R . . H8C H -0.1941 -0.6257 -0.2620 0.144 Uiso 1 1 calc R . . C9 C -0.2955(6) -0.5524(3) -0.8732(9) 0.105(5) Uani 1 1 d . . . H9A H -0.3141 -0.5382 -0.8223 0.158 Uiso 1 1 calc R . . H9B H -0.3074 -0.5823 -0.8778 0.158 Uiso 1 1 calc R . . H9C H -0.3034 -0.5374 -0.9311 0.158 Uiso 1 1 calc R . . C10 C -0.1547(8) -0.5681(5) -0.9178(10) 0.134(7) Uani 1 1 d . . . H10A H -0.1233 -0.5609 -0.8809 0.201 Uiso 1 1 calc R . . H10B H -0.1531 -0.5529 -0.9768 0.201 Uiso 1 1 calc R . . H10C H -0.1554 -0.5991 -0.9292 0.201 Uiso 1 1 calc R . . C11 C -0.4987(5) -0.3264(4) -0.1699(9) 0.091(4) Uani 1 1 d . . . H11A H -0.4979 -0.3432 -0.1128 0.136 Uiso 1 1 calc R . . H11B H -0.5233 -0.3398 -0.2137 0.136 Uiso 1 1 calc R . . H11C H -0.5105 -0.2971 -0.1562 0.136 Uiso 1 1 calc R . . C12 C -0.3911(7) -0.3010(4) -0.3375(9) 0.108(5) Uani 1 1 d . . . H12A H -0.3532 -0.3086 -0.3379 0.162 Uiso 1 1 calc R . . H12B H -0.3948 -0.2697 -0.3378 0.162 Uiso 1 1 calc R . . H12C H -0.4083 -0.3130 -0.3923 0.162 Uiso 1 1 calc R . . C13 C -0.2636(5) -0.2342(3) -0.9182(6) 0.057(3) Uani 1 1 d . . . H13 H -0.2852 -0.2160 -0.8755 0.068 Uiso 1 1 calc R . . C14 C -0.3007(5) -0.2530(3) -0.9891(7) 0.056(3) Uani 1 1 d . . . C15 C -0.2942(4) -0.2949(3) -1.0220(7) 0.055(3) Uani 1 1 d . . . H15 H -0.2653 -0.3118 -1.0007 0.066 Uiso 1 1 calc R . . C16 C -0.3297(5) -0.3119(3) -1.0859(7) 0.058(3) Uani 1 1 d . . . H16 H -0.3221 -0.3395 -1.1102 0.069 Uiso 1 1 calc R . . C17 C -0.3814(5) -0.2516(3) -1.0830(7) 0.061(3) Uani 1 1 d . . . C18 C -0.4300(5) -0.2318(3) -1.1117(7) 0.068(3) Uani 1 1 d . . . H18 H -0.4541 -0.2462 -1.1514 0.082 Uiso 1 1 calc R . . C19 C -0.4403(5) -0.1916(4) -1.0802(9) 0.079(4) Uani 1 1 d . . . H19 H -0.4719 -0.1779 -1.1007 0.095 Uiso 1 1 calc R . . C20 C -0.4083(6) -0.1700(4) -1.0216(9) 0.081(4) Uani 1 1 d . . . H20 H -0.4178 -0.1418 -1.0027 0.097 Uiso 1 1 calc R . . C21 C -0.3599(6) -0.1891(3) -0.9872(7) 0.068(4) Uani 1 1 d . . . H21 H -0.3378 -0.1742 -0.9448 0.082 Uiso 1 1 calc R . . C22 C -0.3466(5) -0.2304(3) -1.0186(7) 0.060(3) Uani 1 1 d . . . C23 C -0.2170(5) -0.2067(3) -0.9545(7) 0.071(3) Uani 1 1 d . . . H23 H -0.2069 -0.1871 -0.9027 0.085 Uiso 1 1 calc R . . C24 C -0.2278(5) -0.1780(3) -1.0365(7) 0.065(3) Uani 1 1 d . . . H24A H -0.2381 -0.1491 -1.0146 0.078 Uiso 1 1 calc R . . H24B H -0.2578 -0.1898 -1.0727 0.078 Uiso 1 1 calc R . . C25 C -0.1769(5) -0.1743(4) -1.1002(8) 0.082(4) Uani 1 1 d . . . H25 H -0.1810 -0.1510 -1.1470 0.098 Uiso 1 1 calc R . . C26 C -0.1301(6) -0.1647(4) -1.0318(9) 0.093(4) Uani 1 1 d . . . H26A H -0.0974 -0.1581 -1.0669 0.112 Uiso 1 1 calc R . . H26B H -0.1391 -0.1395 -0.9932 0.112 Uiso 1 1 calc R . . C27 C -0.1208(5) -0.2038(3) -0.9707(8) 0.066(3) Uani 1 1 d . . . H27A H -0.1143 -0.1943 -0.9065 0.079 Uiso 1 1 calc R . . H27B H -0.0889 -0.2194 -0.9923 0.079 Uiso 1 1 calc R . . C28 C -0.1708(5) -0.2522(3) -1.0666(6) 0.065(3) Uani 1 1 d . . . H28A H -0.2043 -0.2685 -1.0741 0.078 Uiso 1 1 calc R . . H28B H -0.1409 -0.2726 -1.0743 0.078 Uiso 1 1 calc R . . C29 C -0.1673(6) -0.2167(3) -1.1447(7) 0.082(4) Uani 1 1 d . . . H29 H -0.1303 -0.2168 -1.1699 0.098 Uiso 1 1 calc R . . C30 C -0.2045(7) -0.2273(4) -1.2213(7) 0.098(5) Uani 1 1 d . . . H30 H -0.2415 -0.2287 -1.2089 0.118 Uiso 1 1 calc R . . C31 C -0.1879(9) -0.2346(4) -1.3038(9) 0.143(8) Uani 1 1 d . . . H31A H -0.1510 -0.2333 -1.3172 0.172 Uiso 1 1 calc R . . H31B H -0.2126 -0.2413 -1.3512 0.172 Uiso 1 1 calc R . . C32 C -0.1787(5) -0.3489(3) -0.7120(7) 0.063(3) Uani 1 1 d . . . H32 H -0.1399 -0.3417 -0.7131 0.075 Uiso 1 1 calc R . . C33 C -0.1856(5) -0.3954(3) -0.7448(7) 0.067(3) Uani 1 1 d . . . C34 C -0.2264(5) -0.4083(3) -0.7994(7) 0.061(3) Uani 1 1 d . . . H34 H -0.2505 -0.3878 -0.8238 0.073 Uiso 1 1 calc R . . C35 C -0.2329(5) -0.4525(3) -0.8197(6) 0.061(3) Uani 1 1 d . . . H35 H -0.2636 -0.4608 -0.8537 0.073 Uiso 1 1 calc R . . C36 C -0.1565(5) -0.4702(4) -0.7443(8) 0.071(3) Uani 1 1 d . . . C37 C -0.1226(5) -0.5042(4) -0.7159(12) 0.101(5) Uani 1 1 d . . . H37 H -0.1308 -0.5331 -0.7317 0.121 Uiso 1 1 calc R . . C38 C -0.0803(8) -0.4953(5) -0.6678(12) 0.128(6) Uani 1 1 d . . . H38 H -0.0572 -0.5184 -0.6528 0.153 Uiso 1 1 calc R . . C39 C -0.0659(5) -0.4530(6) -0.6355(13) 0.124(6) Uani 1 1 d . . . H39 H -0.0359 -0.4476 -0.5974 0.149 Uiso 1 1 calc R . . C40 C -0.1010(6) -0.4200(5) -0.6667(10) 0.098(5) Uani 1 1 d . . . H40 H -0.0925 -0.3911 -0.6521 0.117 Uiso 1 1 calc R . . C41 C -0.1462(5) -0.4278(3) -0.7162(8) 0.069(3) Uani 1 1 d . . . C42 C -0.2004(5) -0.3413(3) -0.6108(7) 0.065(3) Uani 1 1 d . . . H42 H -0.1808 -0.3151 -0.5897 0.078 Uiso 1 1 calc R . . C43 C -0.1888(6) -0.3741(4) -0.5359(8) 0.095(5) Uani 1 1 d . . . H43A H -0.1561 -0.3663 -0.5019 0.114 Uiso 1 1 calc R . . H43B H -0.1841 -0.4030 -0.5631 0.114 Uiso 1 1 calc R . . C44 C -0.2384(8) -0.3734(4) -0.4694(8) 0.108(6) Uani 1 1 d . . . H44 H -0.2308 -0.3916 -0.4141 0.130 Uiso 1 1 calc R . . C45 C -0.2464(7) -0.3277(4) -0.4394(7) 0.110(5) Uani 1 1 d . . . H45A H -0.2122 -0.3149 -0.4200 0.132 Uiso 1 1 calc R . . H45B H -0.2716 -0.3263 -0.3869 0.132 Uiso 1 1 calc R . . C46 C -0.2699(6) -0.3030(4) -0.5262(7) 0.094(5) Uani 1 1 d . . . H46A H -0.3089 -0.3002 -0.5198 0.113 Uiso 1 1 calc R . . H46B H -0.2545 -0.2738 -0.5292 0.113 Uiso 1 1 calc R . . C47 C -0.2908(6) -0.3656(3) -0.6096(7) 0.074(4) Uani 1 1 d . . . H47A H -0.2808 -0.3854 -0.6602 0.089 Uiso 1 1 calc R . . H47B H -0.3283 -0.3570 -0.6194 0.089 Uiso 1 1 calc R . . C48 C -0.2863(6) -0.3897(4) -0.5163(8) 0.078(4) Uani 1 1 d . . . H48 H -0.3179 -0.3819 -0.4779 0.094 Uiso 1 1 calc R . . C49 C -0.2874(8) -0.4371(4) -0.5312(9) 0.114(6) Uani 1 1 d . . . H49 H -0.2562 -0.4522 -0.5491 0.137 Uiso 1 1 calc R . . C50 C -0.3331(8) -0.4576(5) -0.5187(18) 0.192(12) Uani 1 1 d . . . H50A H -0.3640 -0.4421 -0.5009 0.230 Uiso 1 1 calc R . . H50B H -0.3350 -0.4877 -0.5277 0.230 Uiso 1 1 calc R . . C51 C -0.2684(4) -0.6137(3) -0.4256(7) 0.054(3) Uani 1 1 d . . . H51 H -0.2387 -0.6306 -0.3976 0.064 Uiso 1 1 calc R . . C52 C -0.2527(5) -0.6019(3) -0.5222(6) 0.060(3) Uani 1 1 d . . . C53 C -0.2623(4) -0.5621(3) -0.5558(6) 0.057(3) Uani 1 1 d . . . H53 H -0.2798 -0.5417 -0.5178 0.068 Uiso 1 1 calc R . . C54 C -0.2467(4) -0.5503(3) -0.6464(7) 0.062(3) Uani 1 1 d . . . H54 H -0.2545 -0.5220 -0.6667 0.075 Uiso 1 1 calc R . . C55 C -0.2079(5) -0.6167(3) -0.6717(6) 0.064(3) Uani 1 1 d . . . C56 C -0.1812(5) -0.6441(3) -0.7318(7) 0.070(3) Uani 1 1 d . . . H56 H -0.1733 -0.6352 -0.7929 0.084 Uiso 1 1 calc R . . C57 C -0.1665(5) -0.6836(3) -0.7021(8) 0.081(4) Uani 1 1 d . . . H57 H -0.1489 -0.7029 -0.7429 0.098 Uiso 1 1 calc R . . C58 C -0.1772(6) -0.6960(3) -0.6112(8) 0.081(4) Uani 1 1 d . . . H58 H -0.1637 -0.7227 -0.5900 0.098 Uiso 1 1 calc R . . C59 C -0.2059(5) -0.6717(3) -0.5523(7) 0.072(3) Uani 1 1 d . . . H59 H -0.2148 -0.6820 -0.4927 0.086 Uiso 1 1 calc R . . C60 C -0.2223(5) -0.6305(3) -0.5818(7) 0.057(3) Uani 1 1 d . . . C61 C -0.3217(5) -0.6423(3) -0.4210(7) 0.070(4) Uani 1 1 d . . . H61 H -0.3175 -0.6611 -0.3655 0.084 Uiso 1 1 calc R . . C62 C -0.3322(6) -0.6732(4) -0.5028(7) 0.080(4) Uani 1 1 d . . . H62A H -0.3130 -0.6634 -0.5584 0.096 Uiso 1 1 calc R . . H62B H -0.3199 -0.7025 -0.4873 0.096 Uiso 1 1 calc R . . C63 C -0.3917(6) -0.6733(4) -0.5203(8) 0.077(4) Uani 1 1 d . . . H63 H -0.4011 -0.6962 -0.5659 0.093 Uiso 1 1 calc R . . C64 C -0.4230(6) -0.6797(4) -0.4320(8) 0.093(4) Uani 1 1 d . . . H64A H -0.4122 -0.7069 -0.4021 0.111 Uiso 1 1 calc R . . H64B H -0.4615 -0.6814 -0.4461 0.111 Uiso 1 1 calc R . . C65 C -0.4123(5) -0.6420(3) -0.3673(7) 0.069(3) Uani 1 1 d . . . H65A H -0.4450 -0.6244 -0.3617 0.083 Uiso 1 1 calc R . . H65B H -0.4034 -0.6531 -0.3052 0.083 Uiso 1 1 calc R . . C66 C -0.3883(5) -0.5949(3) -0.4868(7) 0.067(3) Uani 1 1 d . . . H66A H -0.3594 -0.5782 -0.5161 0.080 Uiso 1 1 calc R . . H66B H -0.4172 -0.5747 -0.4710 0.080 Uiso 1 1 calc R . . C67 C -0.4097(5) -0.6281(3) -0.5577(6) 0.062(3) Uani 1 1 d . . . H67 H -0.4494 -0.6267 -0.5595 0.075 Uiso 1 1 calc R . . C68 C -0.3871(5) -0.6190(4) -0.6546(7) 0.082(4) Uani 1 1 d D . . H68 H -0.3510 -0.6257 -0.6669 0.098 Uiso 1 1 calc R . . C69 C -0.4161(8) -0.6024(7) -0.7205(10) 0.184(10) Uani 1 1 d D . . H69A H -0.4524 -0.5955 -0.7095 0.221 Uiso 1 1 calc R . . H69B H -0.4009 -0.5972 -0.7795 0.221 Uiso 1 1 calc R . . C70 C -0.2912(4) -0.5044(3) -0.1700(6) 0.047(3) Uani 1 1 d . . . H70 H -0.3116 -0.5237 -0.1276 0.057 Uiso 1 1 calc R . . C71 C -0.3240(5) -0.4643(3) -0.1819(6) 0.053(3) Uani 1 1 d . . . C72 C -0.3300(4) -0.4439(3) -0.2626(6) 0.047(2) Uani 1 1 d . . . H72 H -0.3134 -0.4550 -0.3164 0.056 Uiso 1 1 calc R . . C73 C -0.3615(4) -0.4053(3) -0.2686(7) 0.049(3) Uani 1 1 d . . . H73 H -0.3641 -0.3914 -0.3268 0.059 Uiso 1 1 calc R . . C74 C -0.3849(4) -0.4100(3) -0.1184(6) 0.051(3) Uani 1 1 d . . . C75 C -0.4121(4) -0.3920(3) -0.0422(6) 0.051(3) Uani 1 1 d . . . H75 H -0.4312 -0.3660 -0.0506 0.061 Uiso 1 1 calc R . . C76 C -0.4117(4) -0.4102(3) 0.0411(6) 0.051(3) Uani 1 1 d . . . H76 H -0.4322 -0.3984 0.0900 0.061 Uiso 1 1 calc R . . C77 C -0.3802(4) -0.4479(3) 0.0559(6) 0.052(3) Uani 1 1 d . . . H77 H -0.3787 -0.4606 0.1154 0.063 Uiso 1 1 calc R . . C78 C -0.3523(4) -0.4654(3) -0.0154(6) 0.046(3) Uani 1 1 d . . . H78 H -0.3315 -0.4903 -0.0046 0.055 Uiso 1 1 calc R . . C79 C -0.3536(4) -0.4476(3) -0.1051(6) 0.048(3) Uani 1 1 d . . . C80 C -0.2357(4) -0.4998(3) -0.1289(6) 0.047(3) Uani 1 1 d . . . H80 H -0.2297 -0.5258 -0.0899 0.056 Uiso 1 1 calc R . . C81 C -0.2247(6) -0.4605(4) -0.0663(7) 0.086(4) Uani 1 1 d . . . H81A H -0.2269 -0.4694 -0.0008 0.104 Uiso 1 1 calc R . . H81B H -0.2521 -0.4384 -0.0774 0.104 Uiso 1 1 calc R . . C82 C -0.1686(5) -0.4413(3) -0.0858(10) 0.092(4) Uani 1 1 d D . . H82 H -0.1596 -0.4185 -0.0396 0.110 Uiso 1 1 calc R . . C83 C -0.1285(5) -0.4773(4) -0.0825(9) 0.085(4) Uani 1 1 d D . . H83A H -0.1297 -0.4917 -0.0217 0.102 Uiso 1 1 calc R . . H83B H -0.0921 -0.4659 -0.0922 0.102 Uiso 1 1 calc R . . C84 C -0.1429(5) -0.5088(4) -0.1590(9) 0.085(4) Uani 1 1 d . . . H84A H -0.1149 -0.5075 -0.2071 0.102 Uiso 1 1 calc R . . H84B H -0.1426 -0.5382 -0.1330 0.102 Uiso 1 1 calc R . . C85 C -0.1907(4) -0.4578(3) -0.2484(8) 0.068(3) Uani 1 1 d . . . H85A H -0.2263 -0.4489 -0.2701 0.082 Uiso 1 1 calc R . . H85B H -0.1674 -0.4602 -0.3031 0.082 Uiso 1 1 calc R . . C86 C -0.1685(6) -0.4225(4) -0.1850(9) 0.097(5) Uani 1 1 d . . . H86 H -0.1315 -0.4147 -0.2040 0.116 Uiso 1 1 calc R . . C87 C -0.2052(11) -0.3834(5) -0.1913(10) 0.165(9) Uani 1 1 d D . . H87 H -0.2416 -0.3873 -0.1758 0.199 Uiso 1 1 calc R . . C88 C -0.1903(13) -0.3451(5) -0.2162(11) 0.273(19) Uani 1 1 d D . . H88A H -0.1542 -0.3399 -0.2322 0.328 Uiso 1 1 calc R . . H88B H -0.2154 -0.3224 -0.2184 0.328 Uiso 1 1 calc R . . O1 O -0.2405(3) -0.26786(18) -0.8653(4) 0.0560(19) Uani 1 1 d . . . O2 O -0.2056(3) -0.3198(2) -0.7690(4) 0.0604(18) Uani 1 1 d . . . O3 O -0.2782(3) -0.57859(17) -0.3698(4) 0.0542(17) Uani 1 1 d . . . O4 O -0.2865(3) -0.52684(18) -0.2569(4) 0.0497(16) Uani 1 1 d . . . N1 N -0.1689(4) -0.2339(3) -0.9728(6) 0.061(2) Uani 1 1 d . . . N2 N -0.3725(3) -0.2929(2) -1.1150(5) 0.049(2) Uani 1 1 d . . . N3 N -0.2568(4) -0.3272(3) -0.6140(5) 0.061(2) Uani 1 1 d . . . N4 N -0.2003(4) -0.4822(3) -0.7956(6) 0.064(2) Uani 1 1 d . . . N5 N -0.3679(4) -0.6143(2) -0.4010(5) 0.057(2) Uani 1 1 d . . . N6 N -0.2225(4) -0.5761(3) -0.7033(6) 0.069(3) Uani 1 1 d . . . N7 N -0.1953(4) -0.5014(3) -0.2037(6) 0.068(3) Uani 1 1 d . . . N8 N -0.3859(3) -0.3887(2) -0.2003(5) 0.0416(19) Uani 1 1 d . . . Al1 Al -0.16955(16) -0.28287(10) -0.8626(2) 0.0675(10) Uani 1 1 d . . . Al2 Al -0.26602(15) -0.28941(9) -0.74460(19) 0.0601(9) Uani 1 1 d . . . Al3 Al -0.33887(14) -0.56943(9) -0.30070(19) 0.0549(8) Uani 1 1 d . . . Al4 Al -0.22202(15) -0.55065(11) -0.2952(2) 0.0690(9) Uani 1 1 d . . . Zn1 Zn -0.21935(7) -0.55108(4) -0.85065(8) 0.0801(5) Uani 1 1 d . . . Zn2 Zn -0.42498(5) -0.32459(4) -0.22541(8) 0.0608(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.115(10) 0.104(9) 0.052(7) 0.021(7) -0.014(7) -0.060(8) C2 0.140(12) 0.072(8) 0.063(8) -0.009(7) 0.013(8) 0.003(8) C3 0.103(9) 0.042(6) 0.045(6) -0.004(5) 0.015(6) -0.018(6) C4 0.097(9) 0.062(7) 0.048(6) 0.008(5) 0.006(6) -0.004(6) C5 0.074(8) 0.065(7) 0.039(6) -0.014(5) 0.005(5) -0.013(6) C6 0.093(9) 0.079(8) 0.046(6) -0.002(6) -0.009(6) -0.031(7) C7 0.105(11) 0.189(16) 0.075(9) -0.086(10) 0.014(8) -0.033(11) C8 0.143(12) 0.056(7) 0.090(9) -0.026(7) -0.026(9) 0.019(7) C9 0.188(15) 0.041(6) 0.087(9) 0.021(6) -0.059(10) 0.016(8) C10 0.25(2) 0.086(10) 0.070(9) 0.018(8) 0.021(12) 0.037(12) C11 0.083(9) 0.069(8) 0.120(11) -0.009(8) -0.006(8) 0.001(7) C12 0.190(16) 0.055(7) 0.080(9) 0.010(7) 0.032(10) 0.031(9) C13 0.101(9) 0.032(5) 0.038(6) 0.009(5) -0.009(6) -0.012(6) C14 0.092(9) 0.028(6) 0.048(6) -0.001(5) 0.009(6) -0.014(6) C15 0.072(8) 0.022(5) 0.071(7) -0.003(5) -0.011(6) -0.025(5) C16 0.081(8) 0.027(5) 0.065(7) 0.003(5) -0.007(6) -0.008(6) C17 0.100(10) 0.032(6) 0.052(7) 0.006(5) 0.002(7) -0.003(6) C18 0.098(10) 0.050(7) 0.058(7) -0.013(6) -0.008(7) 0.008(7) C19 0.079(9) 0.087(10) 0.072(8) -0.007(7) -0.030(7) 0.015(7) C20 0.124(12) 0.040(7) 0.078(9) 0.020(7) 0.034(9) 0.029(8) C21 0.128(11) 0.036(7) 0.039(6) -0.010(5) 0.022(7) -0.024(7) C22 0.094(9) 0.042(6) 0.044(6) 0.010(5) 0.004(6) -0.011(7) C23 0.109(10) 0.058(7) 0.045(6) -0.004(5) 0.000(7) -0.038(8) C24 0.114(10) 0.029(5) 0.052(6) 0.010(5) -0.017(7) -0.012(6) C25 0.114(11) 0.074(8) 0.056(7) 0.003(7) -0.001(8) -0.013(8) C26 0.147(13) 0.069(9) 0.064(8) -0.005(7) 0.023(9) -0.026(8) C27 0.080(8) 0.055(7) 0.062(7) -0.015(6) 0.004(6) -0.029(6) C28 0.103(9) 0.059(7) 0.033(6) -0.004(5) 0.021(6) -0.010(6) C29 0.143(12) 0.060(7) 0.043(7) -0.003(6) 0.002(7) -0.026(8) C30 0.193(15) 0.079(8) 0.022(6) -0.002(6) 0.004(8) -0.042(9) C31 0.33(3) 0.053(8) 0.051(9) 0.020(7) -0.023(12) -0.022(11) C32 0.088(8) 0.051(6) 0.049(7) 0.010(5) 0.010(6) -0.002(6) C33 0.118(10) 0.040(6) 0.041(6) 0.005(5) 0.026(7) 0.006(7) C34 0.102(9) 0.042(6) 0.038(6) 0.004(5) 0.001(7) -0.001(6) C35 0.090(9) 0.061(7) 0.031(5) -0.003(5) 0.009(6) -0.022(7) C36 0.069(8) 0.087(9) 0.056(7) 0.015(7) -0.003(7) 0.009(7) C37 0.073(9) 0.076(9) 0.153(14) -0.002(10) -0.019(10) -0.005(8) C38 0.139(15) 0.074(10) 0.170(16) -0.020(10) -0.075(13) 0.028(10) C39 0.046(9) 0.139(14) 0.187(17) -0.029(14) -0.008(10) 0.001(10) C40 0.065(9) 0.105(11) 0.124(12) -0.037(9) -0.014(9) -0.025(9) C41 0.096(10) 0.043(7) 0.069(8) -0.023(6) 0.012(7) 0.003(7) C42 0.102(10) 0.054(7) 0.038(6) -0.017(5) 0.000(6) -0.002(6) C43 0.186(16) 0.056(7) 0.043(7) 0.006(6) -0.013(8) 0.015(8) C44 0.203(18) 0.070(9) 0.052(8) 0.030(7) 0.062(11) 0.070(11) C45 0.218(17) 0.083(9) 0.029(6) 0.007(6) 0.009(8) 0.024(10) C46 0.164(14) 0.072(8) 0.046(7) -0.006(6) 0.012(8) 0.039(9) C47 0.125(11) 0.053(7) 0.044(6) 0.006(5) 0.010(7) -0.008(7) C48 0.102(10) 0.075(9) 0.058(8) 0.027(6) 0.006(8) -0.008(8) C49 0.201(18) 0.061(9) 0.080(9) 0.014(7) 0.058(11) -0.006(11) C50 0.127(16) 0.058(10) 0.39(4) 0.050(16) -0.019(19) -0.003(11) C51 0.070(7) 0.042(6) 0.049(6) 0.000(5) 0.006(6) 0.019(6) C52 0.099(9) 0.051(6) 0.031(5) 0.010(5) -0.005(5) 0.029(6) C53 0.083(8) 0.049(6) 0.039(6) -0.006(5) -0.004(5) 0.018(6) C54 0.099(9) 0.041(6) 0.047(6) -0.003(5) 0.004(6) 0.007(6) C55 0.116(10) 0.039(6) 0.039(6) 0.000(5) -0.019(6) 0.024(6) C56 0.110(10) 0.058(7) 0.042(6) -0.007(6) 0.004(7) 0.022(7) C57 0.144(12) 0.042(7) 0.058(8) -0.011(6) 0.009(7) 0.032(7) C58 0.156(13) 0.028(6) 0.060(8) 0.011(6) -0.013(8) 0.012(7) C59 0.134(11) 0.045(6) 0.037(6) 0.002(5) 0.002(7) 0.019(7) C60 0.087(8) 0.033(5) 0.050(6) 0.000(5) -0.015(6) 0.025(6) C61 0.127(11) 0.046(6) 0.036(6) -0.014(5) -0.022(7) 0.055(7) C62 0.127(11) 0.064(7) 0.049(7) -0.023(6) -0.030(7) 0.017(8) C63 0.128(12) 0.056(7) 0.048(7) -0.018(6) -0.029(7) 0.011(8) C64 0.150(12) 0.060(7) 0.069(8) -0.021(7) -0.048(9) 0.006(8) C65 0.100(10) 0.063(7) 0.046(6) -0.002(6) -0.027(7) -0.003(7) C66 0.095(9) 0.049(6) 0.055(7) 0.013(6) -0.002(6) -0.004(6) C67 0.100(9) 0.063(7) 0.023(5) -0.002(5) -0.009(6) -0.003(6) C68 0.120(10) 0.088(9) 0.037(6) -0.011(6) -0.022(7) 0.037(8) C69 0.193(19) 0.30(3) 0.061(10) 0.008(14) -0.017(13) 0.11(2) C70 0.060(7) 0.041(5) 0.040(6) -0.010(4) 0.001(5) 0.018(5) C71 0.103(9) 0.038(5) 0.018(5) 0.007(4) -0.014(5) 0.001(6) C72 0.052(6) 0.050(6) 0.039(6) 0.001(5) -0.005(5) 0.002(5) C73 0.078(7) 0.038(5) 0.031(6) 0.013(5) 0.002(6) 0.000(5) C74 0.074(8) 0.040(6) 0.039(6) 0.007(5) 0.001(5) -0.023(6) C75 0.077(8) 0.038(5) 0.037(6) 0.001(5) -0.009(5) 0.003(5) C76 0.070(8) 0.044(6) 0.039(6) -0.003(5) 0.006(5) -0.013(5) C77 0.068(7) 0.060(7) 0.029(6) -0.003(5) 0.007(5) 0.001(6) C78 0.071(7) 0.030(5) 0.035(6) -0.006(4) 0.001(5) -0.017(5) C79 0.086(8) 0.032(5) 0.026(5) -0.010(4) -0.011(5) 0.001(5) C80 0.069(7) 0.040(5) 0.031(5) 0.010(4) -0.006(5) 0.012(5) C81 0.146(13) 0.071(8) 0.043(6) -0.022(6) -0.006(8) 0.000(8) C82 0.084(9) 0.063(8) 0.128(12) 0.024(8) -0.040(9) -0.029(8) C83 0.086(9) 0.074(8) 0.096(10) -0.004(7) -0.036(8) -0.017(8) C84 0.107(11) 0.080(9) 0.068(8) -0.011(7) -0.015(8) 0.018(8) C85 0.068(7) 0.069(7) 0.068(8) 0.022(6) -0.001(6) -0.009(6) C86 0.142(13) 0.059(8) 0.089(10) 0.033(7) -0.038(9) -0.048(9) C87 0.35(3) 0.069(10) 0.082(11) 0.006(8) -0.012(15) -0.029(15) C88 0.64(6) 0.103(14) 0.077(12) 0.024(11) -0.13(2) -0.06(2) O1 0.095(5) 0.040(4) 0.033(4) -0.005(3) 0.009(4) -0.023(4) O2 0.090(5) 0.056(4) 0.036(3) 0.009(3) -0.004(4) -0.010(4) O3 0.089(5) 0.035(3) 0.038(3) -0.008(3) -0.006(4) 0.009(4) O4 0.074(5) 0.047(3) 0.028(3) -0.005(3) -0.002(3) 0.003(3) N1 0.088(7) 0.047(5) 0.048(5) -0.004(4) 0.004(5) -0.037(5) N2 0.055(6) 0.038(5) 0.055(5) 0.000(4) -0.013(4) -0.004(4) N3 0.101(7) 0.045(5) 0.036(5) -0.009(4) 0.006(5) 0.002(5) N4 0.078(7) 0.058(6) 0.057(6) -0.004(5) 0.007(5) 0.009(5) N5 0.091(7) 0.042(5) 0.040(5) -0.002(4) -0.008(5) 0.001(5) N6 0.101(7) 0.058(5) 0.047(5) -0.004(5) -0.010(5) 0.012(5) N7 0.079(7) 0.085(7) 0.041(5) 0.004(5) -0.011(5) 0.002(5) N8 0.056(5) 0.050(5) 0.019(4) -0.009(4) 0.002(4) -0.007(4) Al1 0.101(3) 0.058(2) 0.0438(19) 0.0024(16) 0.0064(19) -0.0231(19) Al2 0.103(3) 0.0363(15) 0.0413(17) -0.0001(13) 0.0081(17) -0.0146(17) Al3 0.089(2) 0.0411(16) 0.0345(16) 0.0018(13) -0.0057(16) -0.0002(16) Al4 0.082(2) 0.076(2) 0.0491(19) -0.0195(17) -0.0086(18) 0.011(2) Zn1 0.1497(15) 0.0456(7) 0.0449(7) 0.0011(6) 0.0017(9) 0.0106(9) Zn2 0.0856(9) 0.0474(7) 0.0494(7) 0.0026(6) -0.0104(7) 0.0044(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 Al1 2.007(11) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 Al1 1.990(12) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 Al2 1.964(9) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 Al2 1.989(11) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 Al3 2.019(11) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 Al3 2.005(11) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 Al4 1.956(14) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 Al4 1.983(12) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 Zn1 1.943(15) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 Zn1 1.969(16) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 Zn2 2.021(12) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 Zn2 1.977(13) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 O1 1.422(11) . ? C13 C14 1.505(14) . ? C13 C23 1.546(14) . ? C13 H13 1.0000 . ? C14 C15 1.399(13) . ? C14 C22 1.417(15) . ? C15 C16 1.393(14) . ? C15 H15 0.9500 . ? C16 N2 1.297(12) . ? C16 H16 0.9500 . ? C17 N2 1.386(12) . ? C17 C18 1.431(16) . ? C17 C22 1.440(15) . ? C18 C19 1.356(15) . ? C18 H18 0.9500 . ? C19 C20 1.350(16) . ? C19 H19 0.9500 . ? C20 C21 1.443(17) . ? C20 H20 0.9500 . ? C21 C22 1.407(14) . ? C21 H21 0.9500 . ? C23 N1 1.501(15) . ? C23 C24 1.512(13) . ? C23 H23 1.0000 . ? C24 C25 1.582(16) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C29 1.490(16) . ? C25 C26 1.568(17) . ? C25 H25 1.0000 . ? C26 C27 1.525(16) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 N1 1.530(12) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 N1 1.475(12) . ? C28 C29 1.584(14) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.488(17) . ? C29 H29 1.0000 . ? C30 C31 1.287(18) . ? C30 H30 0.9500 . ? C31 H31A 0.9500 . ? C31 H31B 0.9500 . ? C32 O2 1.400(12) . ? C32 C33 1.536(14) . ? C32 C42 1.583(14) . ? C32 H32 1.0000 . ? C33 C34 1.355(15) . ? C33 C41 1.473(16) . ? C34 C35 1.419(14) . ? C34 H34 0.9500 . ? C35 N4 1.285(13) . ? C35 H35 0.9500 . ? C36 N4 1.381(14) . ? C36 C41 1.409(15) . ? C36 C37 1.420(16) . ? C37 C38 1.302(18) . ? C37 H37 0.9500 . ? C38 C39 1.45(2) . ? C38 H38 0.9500 . ? C39 C40 1.43(2) . ? C39 H39 0.9500 . ? C40 C41 1.366(16) . ? C40 H40 0.9500 . ? C42 N3 1.487(14) . ? C42 C43 1.519(15) . ? C42 H42 1.0000 . ? C43 C44 1.576(18) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C48 1.47(2) . ? C44 C45 1.502(16) . ? C44 H44 1.0000 . ? C45 C46 1.589(16) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 N3 1.515(13) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 N3 1.473(13) . ? C47 C48 1.551(14) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.493(17) . ? C48 H48 1.0000 . ? C49 C50 1.33(2) . ? C49 H49 0.9500 . ? C50 H50A 0.9500 . ? C50 H50B 0.9500 . ? C51 O3 1.383(10) . ? C51 C52 1.501(13) . ? C51 C61 1.611(16) . ? C51 H51 1.0000 . ? C52 C53 1.352(13) . ? C52 C60 1.458(14) . ? C53 C54 1.419(14) . ? C53 H53 0.9500 . ? C54 N6 1.304(12) . ? C54 H54 0.9500 . ? C55 N6 1.393(12) . ? C55 C56 1.393(14) . ? C55 C60 1.420(14) . ? C56 C57 1.357(14) . ? C56 H56 0.9500 . ? C57 C58 1.399(15) . ? C57 H57 0.9500 . ? C58 C59 1.350(15) . ? C58 H58 0.9500 . ? C59 C60 1.414(13) . ? C59 H59 0.9500 . ? C61 N5 1.481(13) . ? C61 C62 1.550(13) . ? C61 H61 1.0000 . ? C62 C63 1.518(17) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.515(17) . ? C63 C67 1.576(15) . ? C63 H63 1.0000 . ? C64 C65 1.528(14) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 N5 1.494(14) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 N5 1.476(12) . ? C66 C67 1.553(14) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.541(15) . ? C67 H67 1.0000 . ? C68 C69 1.31(2) . ? C68 H68 0.9500 . ? C69 H69A 0.9500 . ? C69 H69B 0.9500 . ? C70 O4 1.446(10) . ? C70 C71 1.508(13) . ? C70 C80 1.525(13) . ? C70 H70 1.0000 . ? C71 C72 1.339(12) . ? C71 C79 1.437(13) . ? C72 C73 1.443(12) . ? C72 H72 0.9500 . ? C73 N8 1.275(11) . ? C73 H73 0.9500 . ? C74 N8 1.361(11) . ? C74 C75 1.415(13) . ? C74 C79 1.423(13) . ? C75 C76 1.335(13) . ? C75 H75 0.9500 . ? C76 C77 1.431(14) . ? C76 H76 0.9500 . ? C77 C78 1.364(13) . ? C77 H77 0.9500 . ? C78 C79 1.415(12) . ? C78 H78 0.9500 . ? C80 N7 1.486(12) . ? C80 C81 1.547(13) . ? C80 H80 1.0000 . ? C81 C82 1.560(17) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 C83 1.509(9) . ? C82 C86 1.551(17) . ? C82 H82 1.0000 . ? C83 C84 1.527(15) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 N7 1.487(14) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 N7 1.510(13) . ? C85 C86 1.537(15) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 C87 1.53(2) . ? C86 H86 1.0000 . ? C87 C88 1.30(2) . ? C87 H87 0.9500 . ? C88 H88A 0.9500 . ? C88 H88B 0.9500 . ? O1 Al1 1.845(8) . ? O1 Al2 1.981(6) . ? O2 Al2 1.825(8) . ? O2 Al1 1.997(7) . ? O3 Al3 1.848(7) . ? O3 Al4 1.980(7) . ? O4 Al4 1.868(7) . ? O4 Al3 1.974(7) . ? N1 Al1 2.210(9) . ? N2 Zn2 2.298(8) 1_554 ? N3 Al2 2.242(8) . ? N4 Zn1 2.339(9) . ? N5 Al3 2.146(8) . ? N6 Zn1 2.276(8) . ? N7 Al4 2.137(9) . ? N8 Zn2 2.257(7) . ? Al1 Al2 2.975(5) . ? Al3 Al4 2.997(5) . ? Zn2 N2 2.298(8) 1_556 ? 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 Al1 C1 H1A 109.5 . . ? Al1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Al1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Al1 C2 H2A 109.5 . . ? Al1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Al1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? Al2 C3 H3A 109.5 . . ? Al2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Al2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? Al2 C4 H4A 109.5 . . ? Al2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? Al2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? Al3 C5 H5A 109.5 . . ? Al3 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? Al3 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? Al3 C6 H6A 109.5 . . ? Al3 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? Al3 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? Al4 C7 H7A 109.5 . . ? Al4 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? Al4 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? Al4 C8 H8A 109.5 . . ? Al4 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? Al4 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? Zn1 C9 H9A 109.5 . . ? Zn1 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? Zn1 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? Zn1 C10 H10A 109.5 . . ? Zn1 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? Zn1 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? Zn2 C11 H11A 109.5 . . ? Zn2 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? Zn2 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? Zn2 C12 H12A 109.5 . . ? Zn2 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? Zn2 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O1 C13 C14 109.6(7) . . ? O1 C13 C23 106.4(9) . . ? C14 C13 C23 116.9(8) . . ? O1 C13 H13 107.9 . . ? C14 C13 H13 107.9 . . ? C23 C13 H13 107.9 . . ? C15 C14 C22 117.1(10) . . ? C15 C14 C13 121.5(10) . . ? C22 C14 C13 121.2(9) . . ? C16 C15 C14 120.4(10) . . ? C16 C15 H15 119.8 . . ? C14 C15 H15 119.8 . . ? N2 C16 C15 125.1(9) . . ? N2 C16 H16 117.5 . . ? C15 C16 H16 117.5 . . ? N2 C17 C18 116.1(10) . . ? N2 C17 C22 123.0(10) . . ? C18 C17 C22 120.7(10) . . ? C19 C18 C17 117.6(11) . . ? C19 C18 H18 121.2 . . ? C17 C18 H18 121.2 . . ? C20 C19 C18 124.0(12) . . ? C20 C19 H19 118.0 . . ? C18 C19 H19 118.0 . . ? C19 C20 C21 120.9(11) . . ? C19 C20 H20 119.6 . . ? C21 C20 H20 119.6 . . ? C22 C21 C20 117.9(11) . . ? C22 C21 H21 121.1 . . ? C20 C21 H21 121.1 . . ? C21 C22 C14 123.4(11) . . ? C21 C22 C17 118.9(11) . . ? C14 C22 C17 117.6(10) . . ? N1 C23 C24 109.9(9) . . ? N1 C23 C13 111.0(8) . . ? C24 C23 C13 117.3(10) . . ? N1 C23 H23 105.9 . . ? C24 C23 H23 105.9 . . ? C13 C23 H23 105.9 . . ? C23 C24 C25 110.8(10) . . ? C23 C24 H24A 109.5 . . ? C25 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? C25 C24 H24B 109.5 . . ? H24A C24 H24B 108.1 . . ? C29 C25 C26 108.7(11) . . ? C29 C25 C24 108.7(10) . . ? C26 C25 C24 104.6(9) . . ? C29 C25 H25 111.5 . . ? C26 C25 H25 111.5 . . ? C24 C25 H25 111.5 . . ? C27 C26 C25 109.3(10) . . ? C27 C26 H26A 109.8 . . ? C25 C26 H26A 109.8 . . ? C27 C26 H26B 109.8 . . ? C25 C26 H26B 109.8 . . ? H26A C26 H26B 108.3 . . ? C26 C27 N1 110.9(10) . . ? C26 C27 H27A 109.5 . . ? N1 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? N1 C27 H27B 109.5 . . ? H27A C27 H27B 108.0 . . ? N1 C28 C29 112.7(8) . . ? N1 C28 H28A 109.0 . . ? C29 C28 H28A 109.0 . . ? N1 C28 H28B 109.0 . . ? C29 C28 H28B 109.0 . . ? H28A C28 H28B 107.8 . . ? C30 C29 C25 114.7(12) . . ? C30 C29 C28 110.1(9) . . ? C25 C29 C28 107.5(9) . . ? C30 C29 H29 108.1 . . ? C25 C29 H29 108.1 . . ? C28 C29 H29 108.1 . . ? C31 C30 C29 122.0(17) . . ? C31 C30 H30 119.0 . . ? C29 C30 H30 119.0 . . ? C30 C31 H31A 120.0 . . ? C30 C31 H31B 120.0 . . ? H31A C31 H31B 120.0 . . ? O2 C32 C33 111.9(9) . . ? O2 C32 C42 106.5(8) . . ? C33 C32 C42 112.9(8) . . ? O2 C32 H32 108.4 . . ? C33 C32 H32 108.4 . . ? C42 C32 H32 108.4 . . ? C34 C33 C41 118.1(10) . . ? C34 C33 C32 123.0(10) . . ? C41 C33 C32 118.8(11) . . ? C33 C34 C35 119.7(11) . . ? C33 C34 H34 120.2 . . ? C35 C34 H34 120.2 . . ? N4 C35 C34 124.7(11) . . ? N4 C35 H35 117.6 . . ? C34 C35 H35 117.6 . . ? N4 C36 C41 123.8(11) . . ? N4 C36 C37 115.7(12) . . ? C41 C36 C37 120.5(12) . . ? C38 C37 C36 119.1(13) . . ? C38 C37 H37 120.5 . . ? C36 C37 H37 120.5 . . ? C37 C38 C39 125.0(14) . . ? C37 C38 H38 117.5 . . ? C39 C38 H38 117.5 . . ? C40 C39 C38 113.5(14) . . ? C40 C39 H39 123.2 . . ? C38 C39 H39 123.2 . . ? C41 C40 C39 123.5(13) . . ? C41 C40 H40 118.2 . . ? C39 C40 H40 118.2 . . ? C40 C41 C36 118.1(12) . . ? C40 C41 C33 125.9(11) . . ? C36 C41 C33 116.0(11) . . ? N3 C42 C43 113.8(10) . . ? N3 C42 C32 110.1(8) . . ? C43 C42 C32 119.7(9) . . ? N3 C42 H42 103.7 . . ? C43 C42 H42 103.7 . . ? C32 C42 H42 103.7 . . ? C42 C43 C44 106.1(10) . . ? C42 C43 H43A 110.5 . . ? C44 C43 H43A 110.5 . . ? C42 C43 H43B 110.5 . . ? C44 C43 H43B 110.5 . . ? H43A C43 H43B 108.7 . . ? C48 C44 C45 110.6(13) . . ? C48 C44 C43 111.1(11) . . ? C45 C44 C43 107.2(12) . . ? C48 C44 H44 109.3 . . ? C45 C44 H44 109.3 . . ? C43 C44 H44 109.3 . . ? C44 C45 C46 106.2(10) . . ? C44 C45 H45A 110.5 . . ? C46 C45 H45A 110.5 . . ? C44 C45 H45B 110.5 . . ? C46 C45 H45B 110.5 . . ? H45A C45 H45B 108.7 . . ? N3 C46 C45 110.1(9) . . ? N3 C46 H46A 109.6 . . ? C45 C46 H46A 109.6 . . ? N3 C46 H46B 109.6 . . ? C45 C46 H46B 109.6 . . ? H46A C46 H46B 108.2 . . ? N3 C47 C48 112.8(10) . . ? N3 C47 H47A 109.0 . . ? C48 C47 H47A 109.0 . . ? N3 C47 H47B 109.0 . . ? C48 C47 H47B 109.0 . . ? H47A C47 H47B 107.8 . . ? C44 C48 C49 115.0(13) . . ? C44 C48 C47 107.2(10) . . ? C49 C48 C47 110.6(11) . . ? C44 C48 H48 107.9 . . ? C49 C48 H48 107.9 . . ? C47 C48 H48 107.9 . . ? C50 C49 C48 118.1(16) . . ? C50 C49 H49 121.0 . . ? C48 C49 H49 121.0 . . ? C49 C50 H50A 120.0 . . ? C49 C50 H50B 120.0 . . ? H50A C50 H50B 120.0 . . ? O3 C51 C52 113.5(8) . . ? O3 C51 C61 105.5(8) . . ? C52 C51 C61 113.2(9) . . ? O3 C51 H51 108.2 . . ? C52 C51 H51 108.2 . . ? C61 C51 H51 108.2 . . ? C53 C52 C60 116.2(9) . . ? C53 C52 C51 120.9(9) . . ? C60 C52 C51 122.7(8) . . ? C52 C53 C54 121.5(9) . . ? C52 C53 H53 119.3 . . ? C54 C53 H53 119.3 . . ? N6 C54 C53 123.7(9) . . ? N6 C54 H54 118.2 . . ? C53 C54 H54 118.2 . . ? N6 C55 C56 118.5(9) . . ? N6 C55 C60 120.7(9) . . ? C56 C55 C60 120.7(9) . . ? C57 C56 C55 119.4(10) . . ? C57 C56 H56 120.3 . . ? C55 C56 H56 120.3 . . ? C56 C57 C58 119.7(10) . . ? C56 C57 H57 120.1 . . ? C58 C57 H57 120.1 . . ? C59 C58 C57 122.9(10) . . ? C59 C58 H58 118.5 . . ? C57 C58 H58 118.5 . . ? C58 C59 C60 118.3(9) . . ? C58 C59 H59 120.8 . . ? C60 C59 H59 120.8 . . ? C59 C60 C55 118.6(9) . . ? C59 C60 C52 122.0(9) . . ? C55 C60 C52 119.4(8) . . ? N5 C61 C62 112.5(9) . . ? N5 C61 C51 109.5(8) . . ? C62 C61 C51 117.0(10) . . ? N5 C61 H61 105.6 . . ? C62 C61 H61 105.6 . . ? C51 C61 H61 105.6 . . ? C63 C62 C61 107.3(10) . . ? C63 C62 H62A 110.3 . . ? C61 C62 H62A 110.3 . . ? C63 C62 H62B 110.3 . . ? C61 C62 H62B 110.3 . . ? H62A C62 H62B 108.5 . . ? C64 C63 C62 111.7(10) . . ? C64 C63 C67 105.0(10) . . ? C62 C63 C67 109.8(11) . . ? C64 C63 H63 110.1 . . ? C62 C63 H63 110.1 . . ? C67 C63 H63 110.1 . . ? C63 C64 C65 109.1(11) . . ? C63 C64 H64A 109.9 . . ? C65 C64 H64A 109.9 . . ? C63 C64 H64B 109.9 . . ? C65 C64 H64B 109.9 . . ? H64A C64 H64B 108.3 . . ? N5 C65 C64 112.0(10) . . ? N5 C65 H65A 109.2 . . ? C64 C65 H65A 109.2 . . ? N5 C65 H65B 109.2 . . ? C64 C65 H65B 109.2 . . ? H65A C65 H65B 107.9 . . ? N5 C66 C67 113.9(8) . . ? N5 C66 H66A 108.8 . . ? C67 C66 H66A 108.8 . . ? N5 C66 H66B 108.8 . . ? C67 C66 H66B 108.8 . . ? H66A C66 H66B 107.7 . . ? C68 C67 C66 110.7(9) . . ? C68 C67 C63 111.8(9) . . ? C66 C67 C63 105.6(8) . . ? C68 C67 H67 109.5 . . ? C66 C67 H67 109.5 . . ? C63 C67 H67 109.5 . . ? C69 C68 C67 122.3(14) . . ? C69 C68 H68 118.9 . . ? C67 C68 H68 118.9 . . ? C68 C69 H69A 120.0 . . ? C68 C69 H69B 120.0 . . ? H69A C69 H69B 120.0 . . ? O4 C70 C71 110.2(7) . . ? O4 C70 C80 108.2(7) . . ? C71 C70 C80 117.8(8) . . ? O4 C70 H70 106.7 . . ? C71 C70 H70 106.7 . . ? C80 C70 H70 106.7 . . ? C72 C71 C79 116.5(9) . . ? C72 C71 C70 123.7(9) . . ? C79 C71 C70 119.7(7) . . ? C71 C72 C73 120.7(9) . . ? C71 C72 H72 119.7 . . ? C73 C72 H72 119.7 . . ? N8 C73 C72 123.7(9) . . ? N8 C73 H73 118.2 . . ? C72 C73 H73 118.2 . . ? N8 C74 C75 118.6(9) . . ? N8 C74 C79 121.9(9) . . ? C75 C74 C79 119.2(8) . . ? C76 C75 C74 122.3(9) . . ? C76 C75 H75 118.9 . . ? C74 C75 H75 118.9 . . ? C75 C76 C77 119.2(9) . . ? C75 C76 H76 120.4 . . ? C77 C76 H76 120.4 . . ? C78 C77 C76 120.0(9) . . ? C78 C77 H77 120.0 . . ? C76 C77 H77 120.0 . . ? C77 C78 C79 121.8(9) . . ? C77 C78 H78 119.1 . . ? C79 C78 H78 119.1 . . ? C78 C79 C74 117.4(9) . . ? C78 C79 C71 123.9(9) . . ? C74 C79 C71 118.7(8) . . ? N7 C80 C70 109.7(7) . . ? N7 C80 C81 109.5(9) . . ? C70 C80 C81 117.9(9) . . ? N7 C80 H80 106.4 . . ? C70 C80 H80 106.4 . . ? C81 C80 H80 106.4 . . ? C80 C81 C82 111.1(10) . . ? C80 C81 H81A 109.4 . . ? C82 C81 H81A 109.4 . . ? C80 C81 H81B 109.4 . . ? C82 C81 H81B 109.4 . . ? H81A C81 H81B 108.0 . . ? C83 C82 C86 108.0(12) . . ? C83 C82 C81 108.2(9) . . ? C86 C82 C81 108.3(10) . . ? C83 C82 H82 110.8 . . ? C86 C82 H82 110.8 . . ? C81 C82 H82 110.8 . . ? C82 C83 C84 107.3(10) . . ? C82 C83 H83A 110.3 . . ? C84 C83 H83A 110.3 . . ? C82 C83 H83B 110.3 . . ? C84 C83 H83B 110.3 . . ? H83A C83 H83B 108.5 . . ? N7 C84 C83 115.3(9) . . ? N7 C84 H84A 108.5 . . ? C83 C84 H84A 108.5 . . ? N7 C84 H84B 108.5 . . ? C83 C84 H84B 108.5 . . ? H84A C84 H84B 107.5 . . ? N7 C85 C86 114.5(9) . . ? N7 C85 H85A 108.6 . . ? C86 C85 H85A 108.6 . . ? N7 C85 H85B 108.6 . . ? C86 C85 H85B 108.6 . . ? H85A C85 H85B 107.6 . . ? C87 C86 C85 108.3(11) . . ? C87 C86 C82 110.7(12) . . ? C85 C86 C82 106.6(9) . . ? C87 C86 H86 110.4 . . ? C85 C86 H86 110.4 . . ? C82 C86 H86 110.4 . . ? C88 C87 C86 125(2) . . ? C88 C87 H87 117.6 . . ? C86 C87 H87 117.6 . . ? C87 C88 H88A 120.0 . . ? C87 C88 H88B 120.0 . . ? H88A C88 H88B 120.0 . . ? C13 O1 Al1 126.4(6) . . ? C13 O1 Al2 126.4(6) . . ? Al1 O1 Al2 102.0(3) . . ? C32 O2 Al2 128.6(6) . . ? C32 O2 Al1 123.7(6) . . ? Al2 O2 Al1 102.1(3) . . ? C51 O3 Al3 125.9(6) . . ? C51 O3 Al4 122.8(6) . . ? Al3 O3 Al4 103.0(3) . . ? C70 O4 Al4 121.4(6) . . ? C70 O4 Al3 123.4(6) . . ? Al4 O4 Al3 102.5(3) . . ? C28 N1 C23 110.9(9) . . ? C28 N1 C27 106.3(8) . . ? C23 N1 C27 106.6(8) . . ? C28 N1 Al1 113.6(6) . . ? C23 N1 Al1 104.8(6) . . ? C27 N1 Al1 114.5(7) . . ? C16 N2 C17 116.6(9) . . ? C16 N2 Zn2 120.4(6) . 1_554 ? C17 N2 Zn2 122.7(7) . 1_554 ? C47 N3 C42 108.2(8) . . ? C47 N3 C46 104.0(9) . . ? C42 N3 C46 109.1(9) . . ? C47 N3 Al2 113.8(6) . . ? C42 N3 Al2 106.2(6) . . ? C46 N3 Al2 115.2(6) . . ? C35 N4 C36 117.5(10) . . ? C35 N4 Zn1 115.9(8) . . ? C36 N4 Zn1 126.5(8) . . ? C66 N5 C61 110.4(8) . . ? C66 N5 C65 104.6(8) . . ? C61 N5 C65 108.1(8) . . ? C66 N5 Al3 115.0(6) . . ? C61 N5 Al3 104.5(6) . . ? C65 N5 Al3 114.1(6) . . ? C54 N6 C55 118.3(9) . . ? C54 N6 Zn1 113.5(7) . . ? C55 N6 Zn1 127.6(7) . . ? C80 N7 C84 107.0(8) . . ? C80 N7 C85 109.5(8) . . ? C84 N7 C85 105.0(9) . . ? C80 N7 Al4 105.3(6) . . ? C84 N7 Al4 115.9(7) . . ? C85 N7 Al4 113.8(6) . . ? C73 N8 C74 118.2(8) . . ? C73 N8 Zn2 116.3(6) . . ? C74 N8 Zn2 125.5(6) . . ? O1 Al1 C2 126.0(5) . . ? O1 Al1 O2 73.8(3) . . ? C2 Al1 O2 96.5(4) . . ? O1 Al1 C1 116.3(5) . . ? C2 Al1 C1 117.5(6) . . ? O2 Al1 C1 96.0(4) . . ? O1 Al1 N1 79.4(3) . . ? C2 Al1 N1 98.0(4) . . ? O2 Al1 N1 153.3(4) . . ? C1 Al1 N1 97.1(4) . . ? O1 Al1 Al2 40.6(2) . . ? C2 Al1 Al2 126.2(4) . . ? O2 Al1 Al2 36.9(2) . . ? C1 Al1 Al2 97.3(4) . . ? N1 Al1 Al2 118.0(3) . . ? O2 Al2 C3 121.6(4) . . ? O2 Al2 O1 74.7(3) . . ? C3 Al2 O1 95.4(3) . . ? O2 Al2 C4 120.0(4) . . ? C3 Al2 C4 118.4(5) . . ? O1 Al2 C4 99.7(4) . . ? O2 Al2 N3 78.8(3) . . ? C3 Al2 N3 94.3(4) . . ? O1 Al2 N3 153.0(4) . . ? C4 Al2 N3 97.7(4) . . ? O2 Al2 Al1 41.0(2) . . ? C3 Al2 Al1 100.3(3) . . ? O1 Al2 Al1 37.4(2) . . ? C4 Al2 Al1 126.4(3) . . ? N3 Al2 Al1 116.0(3) . . ? O3 Al3 O4 74.2(3) . . ? O3 Al3 C6 109.8(4) . . ? O4 Al3 C6 99.2(4) . . ? O3 Al3 C5 132.7(4) . . ? O4 Al3 C5 98.8(4) . . ? C6 Al3 C5 117.5(5) . . ? O3 Al3 N5 79.2(3) . . ? O4 Al3 N5 152.0(3) . . ? C6 Al3 N5 97.8(4) . . ? C5 Al3 N5 92.8(4) . . ? O3 Al3 Al4 40.1(2) . . ? O4 Al3 Al4 37.5(2) . . ? C6 Al3 Al4 95.9(4) . . ? C5 Al3 Al4 130.9(3) . . ? N5 Al3 Al4 118.6(3) . . ? O4 Al4 C7 127.4(6) . . ? O4 Al4 O3 73.6(3) . . ? C7 Al4 O3 97.8(4) . . ? O4 Al4 C8 115.1(5) . . ? C7 Al4 C8 117.6(7) . . ? O3 Al4 C8 99.9(4) . . ? O4 Al4 N7 78.6(3) . . ? C7 Al4 N7 93.9(5) . . ? O3 Al4 N7 151.5(4) . . ? C8 Al4 N7 97.5(4) . . ? O4 Al4 Al3 40.0(2) . . ? C7 Al4 Al3 127.4(5) . . ? O3 Al4 Al3 36.9(2) . . ? C8 Al4 Al3 99.7(4) . . ? N7 Al4 Al3 117.7(3) . . ? C9 Zn1 C10 136.5(7) . . ? C9 Zn1 N6 96.7(5) . . ? C10 Zn1 N6 113.6(5) . . ? C9 Zn1 N4 106.2(4) . . ? C10 Zn1 N4 104.3(5) . . ? N6 Zn1 N4 90.1(3) . . ? C12 Zn2 C11 137.2(6) . . ? C12 Zn2 N8 105.9(4) . . ? C11 Zn2 N8 108.0(4) . . ? C12 Zn2 N2 99.5(5) . 1_556 ? C11 Zn2 N2 105.1(4) . 1_556 ? N8 Zn2 N2 91.1(3) . 1_556 ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 21.26 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.371 _refine_diff_density_min -0.395 _refine_diff_density_rms 0.071