# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_author_name P.Mukherjee _publ_contact_author_name 'Mukherjee, Partha' _publ_contact_author_email psm@ipc.iisc.ernet.in data_bght76a _database_code_depnum_ccdc_archive 'CCDC 835355' #TrackingRef '- CIFinal.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H14 O16 Zn4, 3(C4 H9 N O), 3(C2 H6 O), 6(O)' _chemical_formula_sum 'C52 H59 N3 O28 Zn4' _chemical_formula_weight 1435.58 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 21.312(3) _cell_length_b 11.2949(15) _cell_length_c 29.097(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7004.1(17) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.361 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2944.0 _exptl_absorpt_coefficient_mu 1.430 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.773 _exptl_absorpt_correction_T_max 0.879 _exptl_absorpt_process_details 'SADABS: Blessing, R. (1995), Acta Cryst., A51, 33' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7027 _diffrn_reflns_av_R_equivalents 0.0373 _diffrn_reflns_av_sigmaI/netI 0.0027 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -3 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.40 _diffrn_reflns_theta_max 26.00 _reflns_number_total 7028 _reflns_number_gt 7023 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'SHELXS97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXL97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1999)' _computing_publication_material WinGX _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^ > 2\s(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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.4896P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.001(8) _refine_ls_number_reflns 7024 _refine_ls_number_parameters 796 _refine_ls_number_restraints 23 _refine_ls_R_factor_all 0.0215 _refine_ls_R_factor_gt 0.0215 _refine_ls_wR_factor_ref 0.0723 _refine_ls_wR_factor_gt 0.0723 _refine_ls_goodness_of_fit_ref 1.122 _refine_ls_restrained_S_all 1.220 _refine_ls_shift/su_max 7.071 _refine_ls_shift/su_mean 0.872 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.16450(3) 0.38376(4) 0.32562(14) 0.02681(15) Uani 1 1 d . . . Zn2 Zn 0.09925(2) 0.24182(4) 0.24062(13) 0.02688(14) Uani 1 1 d . . . Zn3 Zn 0.10486(2) 0.51473(4) 0.23911(14) 0.02964(15) Uani 1 1 d . . . Zn4 Zn 0.01585(3) 0.34597(6) 0.31439(14) 0.04057(16) Uani 1 1 d . . . O1 O 0.09147(15) 0.3779(2) 0.28064(19) 0.0257(6) Uani 1 1 d . . . O2 O 0.1036(2) 0.3668(4) 0.3855(2) 0.0522(11) Uani 1 1 d . . . O3 O 0.0254(3) 0.2476(5) 0.3694(2) 0.0679(14) Uani 1 1 d . . . O4 O -0.01632(14) -0.1898(3) 0.71856(19) 0.0349(7) Uani 1 1 d . . . O5 O 0.04327(18) -0.2466(4) 0.77767(18) 0.0476(10) Uani 1 1 d . . . O6 O 0.2326(2) 0.3749(4) 0.2777(2) 0.0456(10) Uani 1 1 d . . . O7 O 0.19975(15) 0.5037(3) 0.22339(18) 0.0334(7) Uani 1 1 d . . . O8 O 0.14349(18) 0.2643(4) 0.18156(19) 0.0443(9) Uani 1 1 d . . . O9 O 0.09676(19) 0.4465(4) 0.17256(18) 0.0473(9) Uani 1 1 d . . . O10 O 0.16321(18) 0.5637(3) 0.33482(19) 0.0381(8) Uani 1 1 d . . . O11 O 0.12062(18) 0.6621(3) 0.27549(19) 0.0374(8) Uani 1 1 d . . . O12 O 0.1679(2) 0.1950(3) 0.3318(2) 0.0481(10) Uani 1 1 d . . . O13 O 0.13007(17) 0.0967(3) 0.26998(17) 0.0300(7) Uani 1 1 d . . . O14 O 0.2354(3) 0.3855(4) 0.3762(3) 0.0644(15) Uani 1 1 d . . . O15 O 0.0158(2) 0.5836(4) 0.2281(2) 0.0560(11) Uani 1 1 d . . . O16 O -0.0342(3) 0.4805(6) 0.3378(3) 0.0798(16) Uani 1 1 d . . . C1 C 0.0707(3) 0.2823(6) 0.3947(2) 0.0536(15) Uani 1 1 d . . . C2 C 0.0850(3) 0.2183(5) 0.4394(3) 0.0475(12) Uani 1 1 d . . . C3 C 0.0393(4) 0.1354(10) 0.4564(3) 0.088(3) Uani 1 1 d . . . H3 H 0.0025 0.1206 0.4402 0.106 Uiso 1 1 calc R . . C4 C 0.0520(4) 0.0770(9) 0.4985(3) 0.084(3) Uani 1 1 d . . . H4 H 0.0223 0.0253 0.5106 0.101 Uiso 1 1 calc R . . C5 C 0.1089(4) 0.0957(8) 0.5225(3) 0.0601(17) Uani 1 1 d . . . C6 C 0.1497(4) 0.1727(10) 0.5029(3) 0.077(3) Uani 1 1 d . . . H6 H 0.1883 0.1834 0.5172 0.092 Uiso 1 1 calc R . . C7 C 0.1377(3) 0.2395(7) 0.4614(3) 0.0608(17) Uani 1 1 d . . . H7 H 0.1662 0.2954 0.4507 0.073 Uiso 1 1 calc R . . C8 C 0.1152(4) 0.0498(6) 0.5682(3) 0.065(2) Uani 1 1 d . . . C9 C 0.1249(4) 0.0109(6) 0.6035(3) 0.0563(15) Uani 1 1 d . . . C10 C 0.1340(3) -0.0449(6) 0.6494(2) 0.0500(14) Uani 1 1 d . . . C11 C 0.0855(2) -0.0911(6) 0.6714(2) 0.0479(13) Uani 1 1 d . . . H11 H 0.0463 -0.0895 0.6574 0.057 Uiso 1 1 calc R . . C12 C 0.0912(2) -0.1428(5) 0.7155(2) 0.0374(10) Uani 1 1 d . . . C13 C 0.1488(2) -0.1364(5) 0.7397(3) 0.0381(10) Uani 1 1 d . . . H13 H 0.1540 -0.1718 0.7683 0.046 Uiso 1 1 calc R . . C14 C 0.1983(2) -0.0733(4) 0.7180(2) 0.0328(9) Uani 1 1 d . . . C15 C 0.1906(3) -0.0240(6) 0.6726(2) 0.0491(13) Uani 1 1 d . . . H15 H 0.2223 0.0205 0.6591 0.059 Uiso 1 1 calc R . . C16 C 0.0341(2) -0.1953(4) 0.7379(2) 0.0349(9) Uani 1 1 d . . . C17 C 0.24031(19) 0.4344(4) 0.2418(2) 0.0326(9) Uani 1 1 d . . . C18 C 0.1326(3) 0.3624(5) 0.1593(2) 0.0397(11) Uani 1 1 d . . . C19 C 0.1589(2) 0.3672(5) 0.1131(2) 0.0340(10) Uani 1 1 d . . . C20 C 0.1864(5) 0.2744(7) 0.0930(3) 0.073(2) Uani 1 1 d . . . H20 H 0.1881 0.2032 0.1090 0.088 Uiso 1 1 calc R . . C21 C 0.2120(3) 0.2791(6) 0.0504(2) 0.0528(14) Uani 1 1 d . . . H21 H 0.2227 0.2087 0.0358 0.063 Uiso 1 1 calc R . . C22 C 0.2221(5) 0.3789(5) 0.0292(3) 0.065(2) Uani 1 1 d . . . C23 C 0.1909(6) 0.4811(6) 0.0479(3) 0.092(4) Uani 1 1 d . . . H23 H 0.1880 0.5507 0.0309 0.110 Uiso 1 1 calc R . . C24 C 0.1654(3) 0.4745(6) 0.0915(3) 0.0475(13) Uani 1 1 d . . . H24 H 0.1525 0.5433 0.1063 0.057 Uiso 1 1 calc R . . C25 C 0.2511(4) 0.3878(6) -0.0148(3) 0.064(2) Uani 1 1 d . . . C26 C 0.2689(4) 0.3865(5) -0.0537(3) 0.0586(19) Uani 1 1 d . . . C27 C 0.2043(4) 0.8820(5) 0.4001(3) 0.0559(18) Uani 1 1 d . . . C28 C 0.1899(3) 0.7784(4) 0.3789(2) 0.0398(12) Uani 1 1 d . . . H28 H 0.1970 0.7073 0.3941 0.048 Uiso 1 1 calc R . . C29 C 0.1654(2) 0.7766(4) 0.3359(2) 0.0325(10) Uani 1 1 d . . . C30 C 0.1527(3) 0.8834(4) 0.3132(3) 0.0370(12) Uani 1 1 d . . . H30 H 0.1349 0.8811 0.2841 0.044 Uiso 1 1 calc R . . C31 C 0.1659(2) -0.0076(4) 0.3329(2) 0.0341(10) Uani 1 1 d . . . C32 C 0.1913(3) 0.9889(4) 0.3774(2) 0.0358(11) Uani 1 1 d . . . H32 H 0.1998 1.0599 0.3924 0.043 Uiso 1 1 calc R . . C33 C 0.1479(2) 0.6578(4) 0.3134(2) 0.0339(10) Uani 1 1 d . . . C34 C 0.1565(2) 0.0984(5) 0.3105(3) 0.0345(11) Uani 1 1 d . . . O1A O -0.0240(5) 0.6964(5) 0.3045(3) 0.111(3) Uani 1 1 d . . . N1A N -0.0109(18) 0.910(3) 0.3135(12) 0.266(17) Uani 1 1 d D . . C1A C -0.0031(11) 0.807(3) 0.3394(9) 0.27(2) Uani 1 1 d D . . C2A C -0.0132(9) 0.915(2) 0.2673(11) 0.192(10) Uani 1 1 d D . . H2A1 H -0.0188 0.9963 0.2580 0.287 Uiso 1 1 calc R . . H2A2 H -0.0476 0.8687 0.2563 0.287 Uiso 1 1 calc R . . H2A3 H 0.0253 0.8856 0.2547 0.287 Uiso 1 1 calc R . . C3A C 0.0128(16) 0.780(3) 0.3860(7) 0.218(14) Uani 1 1 d D . . H3A1 H 0.0135 0.6958 0.3902 0.327 Uiso 1 1 calc R . . H3A2 H -0.0179 0.8144 0.4062 0.327 Uiso 1 1 calc R . . H3A3 H 0.0534 0.8121 0.3930 0.327 Uiso 1 1 calc R . . C4A C -0.001(2) 1.013(3) 0.3415(15) 0.38(4) Uani 1 1 d D . . H4A1 H -0.0005 0.9907 0.3734 0.571 Uiso 1 1 calc R . . H4A2 H -0.0334 1.0694 0.3361 0.571 Uiso 1 1 calc R . . H4A3 H 0.0392 1.0477 0.3338 0.571 Uiso 1 1 calc R . . C7A C 0.353(4) 0.524(4) 0.364(3) 0.27(3) Uani 1 1 d D . . H7A1 H 0.3670 0.4882 0.3923 0.404 Uiso 1 1 calc R . . H7A2 H 0.3843 0.5144 0.3409 0.404 Uiso 1 1 calc R . . H7A3 H 0.3147 0.4863 0.3544 0.404 Uiso 1 1 calc R . . N6A N 0.1114(17) 0.854(4) 0.1536(12) 0.232(13) Uani 1 1 d D . . C21A C 0.0651(14) 0.913(5) 0.1808(19) 0.44(4) Uani 1 1 d . . . H21A H 0.0392 0.9615 0.1613 0.661 Uiso 1 1 calc R . . H21B H 0.0855 0.9627 0.2032 0.661 Uiso 1 1 calc R . . H21C H 0.0395 0.8558 0.1963 0.661 Uiso 1 1 calc R . . C22A C 0.1569(19) 0.773(2) 0.1621(16) 0.263(18) Uani 1 1 d . . . H22A H 0.1440 0.7227 0.1868 0.394 Uiso 1 1 calc R . . H22B H 0.1949 0.8134 0.1704 0.394 Uiso 1 1 calc R . . H22C H 0.1640 0.7268 0.1350 0.394 Uiso 1 1 calc R . . C3S C -0.0460(13) 0.671(5) 0.5236(14) 0.39(6) Uani 1 1 d D . . H3S1 H -0.0845 0.6481 0.5389 0.468 Uiso 1 1 calc R . . H3S2 H -0.0568 0.7266 0.4993 0.468 Uiso 1 1 calc R . . C1S C -0.114(2) 0.353(2) 0.4116(19) 0.48(6) Uani 1 1 d D . . H1S1 H -0.0837 0.3045 0.3951 0.570 Uiso 1 1 calc R . . H1S2 H -0.1491 0.3651 0.3911 0.570 Uiso 1 1 calc R . . O5A O 0.2453(15) 0.5251(18) 0.4508(7) 0.293(16) Uani 1 1 d D . . O3A O 0.9152(13) 0.433(3) 0.1804(19) 0.42(4) Uani 1 1 d D . . O21W O 0.1317(4) 0.6611(8) 0.5065(3) 0.097(2) Uani 1 1 d . . . O22W O 0.0638(4) 0.3200(8) 0.6105(3) 0.101(2) Uani 1 1 d . . . O23W O 0.1278(4) 0.4382(8) 0.5529(3) 0.101(2) Uani 1 1 d . . . C2S C -0.0865(15) 0.461(3) 0.4184(13) 0.221(11) Uani 1 1 d D . . H2S1 H -0.0575 0.4767 0.3939 0.331 Uiso 1 1 calc R . . H2S2 H -0.0645 0.4609 0.4472 0.331 Uiso 1 1 calc R . . H2S3 H -0.1183 0.5211 0.4188 0.331 Uiso 1 1 calc R . . O7W O 0.250(2) 0.459(3) 0.5371(16) 0.39(3) Uani 1 1 d D . . O8W O 0.211(3) 0.316(3) 0.6215(9) 0.42(4) Uani 1 1 d . . . O1S O -0.137(2) 0.282(3) 0.450(2) 0.50(4) Uani 1 1 d D . . C23A C 0.121(2) 0.931(4) 0.1171(18) 0.28(2) Uani 1 1 d D . . C4S C -0.019(3) 0.577(5) 0.505(3) 0.61(7) Uani 1 1 d D . . H4S1 H -0.0473 0.5400 0.4841 0.922 Uiso 1 1 calc R . . H4S2 H -0.0087 0.5215 0.5294 0.922 Uiso 1 1 calc R . . H4S3 H 0.0187 0.5998 0.4897 0.922 Uiso 1 1 calc R . . C8A C 0.372(4) 0.676(9) 0.413(3) 0.35(5) Uani 1 1 d D . . H8A1 H 0.3813 0.6058 0.4301 0.525 Uiso 1 1 calc R . . H8A2 H 0.3459 0.7275 0.4305 0.525 Uiso 1 1 calc R . . H8A3 H 0.4110 0.7163 0.4057 0.525 Uiso 1 1 calc R . . C10A C 0.8181(11) 0.4142(13) 0.2084(8) 0.167(8) Uani 1 1 d . . . H10A H 0.7755 0.3900 0.2032 0.251 Uiso 1 1 calc R . . H10B H 0.8187 0.4950 0.2187 0.251 Uiso 1 1 calc R . . H10C H 0.8366 0.3645 0.2315 0.251 Uiso 1 1 calc R . . O6A O 0.092(2) 0.866(4) 0.0712(14) 0.40(3) Uani 1 1 d . . . O2A O 0.344(2) 0.819(6) 0.3554(18) 0.35(3) Uani 1 1 d D . . C24A C 0.085(5) 1.036(8) 0.120(3) 0.62(12) Uani 1 1 d D . . H24A H 0.0949 1.0866 0.0948 0.937 Uiso 1 1 calc R . . H24B H 0.0952 1.0757 0.1486 0.937 Uiso 1 1 calc R . . H24C H 0.0414 1.0164 0.1199 0.937 Uiso 1 1 calc R . . O4S O -0.007(2) 0.726(4) 0.5543(16) 0.43(5) Uani 1 1 d D . . C9A C 0.859(2) 0.402(3) 0.160(2) 0.44(5) Uani 1 1 d D . . H9A1 H 0.8592 0.3222 0.1475 0.531 Uiso 1 1 calc R . . H9A2 H 0.8456 0.4579 0.1363 0.531 Uiso 1 1 calc R . . C6A C 0.303(6) 0.689(15) 0.287(3) 0.69(11) Uani 1 1 d D . . H6A1 H 0.2936 0.7619 0.2712 1.040 Uiso 1 1 calc R . . H6A2 H 0.2658 0.6397 0.2867 1.040 Uiso 1 1 calc R . . H6A3 H 0.3363 0.6488 0.2716 1.040 Uiso 1 1 calc R . . N2A N 0.342(3) 0.645(5) 0.372(3) 0.47(8) Uani 1 1 d D . . H3S H 0.927(5) 0.483(10) 0.208(3) 0.02(2) Uiso 1 1 d . . . H2S H 0.013(3) 0.686(7) 0.585(2) 0.06(2) Uiso 1 1 d D . . H1S H -0.111(3) 0.321(8) 0.4726(17) 0.057(19) Uiso 1 1 d D . . C5A C 0.321(11) 0.714(6) 0.335(4) 1.18(19) Uani 1 1 d 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 Zn1 0.0363(3) 0.0164(3) 0.0278(3) 0.00126(17) -0.0063(2) -0.00454(15) Zn2 0.0385(3) 0.0216(2) 0.0206(2) 0.00000(19) 0.0015(2) -0.00281(16) Zn3 0.0325(2) 0.0241(2) 0.0323(3) -0.0043(2) -0.0087(2) 0.00127(16) Zn4 0.0473(3) 0.0409(3) 0.0335(3) -0.0046(3) 0.0007(2) -0.0061(2) O1 0.0249(14) 0.0193(14) 0.0330(17) 0.0027(10) -0.0052(13) 0.0053(10) O2 0.061(3) 0.064(3) 0.032(2) 0.0082(18) -0.0044(18) -0.0070(19) O3 0.087(3) 0.081(3) 0.036(2) 0.015(2) -0.001(2) -0.011(3) O4 0.0278(14) 0.0388(17) 0.0383(19) 0.0000(15) -0.0073(13) -0.0057(12) O5 0.0401(18) 0.077(3) 0.0256(16) 0.0193(18) 0.0041(14) -0.0148(17) O6 0.045(2) 0.054(2) 0.037(2) 0.0155(16) -0.0012(18) 0.0161(16) O7 0.0279(14) 0.0360(17) 0.0363(16) 0.0049(13) 0.0061(13) -0.0051(12) O8 0.0402(18) 0.064(2) 0.0286(17) 0.0113(16) 0.0138(15) 0.0032(17) O9 0.053(2) 0.065(2) 0.0247(16) 0.0020(17) 0.0022(14) 0.0248(19) O10 0.064(2) 0.0167(15) 0.0338(18) -0.0034(13) -0.0239(15) -0.0035(13) O11 0.0443(18) 0.0197(15) 0.048(2) -0.0025(14) -0.0101(16) -0.0008(13) O12 0.077(2) 0.0066(13) 0.061(3) 0.0041(16) -0.023(2) -0.0074(13) O13 0.0520(19) 0.0201(12) 0.0179(14) -0.0046(11) -0.0106(13) -0.0003(13) O14 0.061(3) 0.061(3) 0.071(4) 0.012(2) -0.033(3) 0.003(2) O15 0.056(2) 0.050(2) 0.062(3) -0.013(2) -0.009(2) 0.0263(19) O16 0.081(3) 0.081(4) 0.078(4) 0.001(3) 0.027(3) 0.012(3) C1 0.047(3) 0.072(4) 0.041(3) -0.014(3) -0.011(2) -0.012(3) C2 0.051(3) 0.040(2) 0.052(3) 0.006(2) -0.002(3) -0.002(2) C3 0.070(5) 0.153(8) 0.041(4) 0.043(4) -0.028(3) -0.067(5) C4 0.070(4) 0.106(7) 0.077(5) 0.062(5) 0.031(4) 0.001(4) C5 0.068(4) 0.073(4) 0.039(3) 0.029(3) 0.006(3) -0.005(3) C6 0.059(4) 0.136(8) 0.035(3) 0.019(4) -0.005(3) 0.010(5) C7 0.053(3) 0.078(5) 0.052(4) 0.013(3) 0.007(3) -0.006(3) C8 0.121(6) 0.038(3) 0.038(3) -0.003(3) 0.030(4) -0.004(3) C9 0.068(4) 0.057(3) 0.044(4) 0.016(3) -0.010(3) 0.006(3) C10 0.043(3) 0.076(4) 0.031(2) 0.030(3) 0.012(2) 0.001(3) C11 0.027(2) 0.072(3) 0.044(3) 0.023(3) -0.015(2) -0.015(2) C12 0.039(2) 0.034(2) 0.039(3) 0.009(2) -0.004(2) -0.008(2) C13 0.0222(18) 0.044(2) 0.048(3) 0.005(2) -0.002(2) -0.0020(17) C14 0.040(2) 0.033(2) 0.026(2) 0.0160(18) 0.0109(18) -0.0012(17) C15 0.035(3) 0.063(3) 0.049(3) 0.019(3) -0.010(2) 0.001(2) C16 0.037(2) 0.041(2) 0.027(2) -0.002(2) 0.0011(19) -0.0205(19) C17 0.0269(17) 0.0258(18) 0.045(2) 0.0112(19) -0.0018(19) 0.0086(14) C18 0.043(3) 0.054(3) 0.022(2) 0.001(2) -0.0077(19) -0.015(2) C19 0.042(2) 0.036(2) 0.025(2) -0.0090(19) 0.0059(19) -0.0026(17) C20 0.093(6) 0.063(4) 0.064(4) 0.029(4) 0.021(4) 0.005(4) C21 0.076(4) 0.050(3) 0.032(3) -0.012(2) 0.014(3) 0.009(3) C22 0.137(8) 0.037(3) 0.022(3) -0.0024(19) 0.007(4) -0.001(3) C23 0.192(10) 0.034(3) 0.050(4) 0.002(3) 0.076(6) 0.032(4) C24 0.056(3) 0.047(3) 0.040(3) 0.013(3) 0.010(2) 0.002(2) C25 0.078(5) 0.062(4) 0.051(4) 0.014(3) 0.050(4) 0.006(3) C26 0.080(5) 0.036(3) 0.060(5) -0.003(2) 0.032(4) -0.001(2) C27 0.081(5) 0.051(4) 0.035(3) 0.006(2) -0.035(3) -0.002(3) C28 0.081(4) 0.0151(19) 0.023(2) 0.0075(16) -0.020(2) 0.010(2) C29 0.043(2) 0.018(2) 0.036(3) -0.0030(18) -0.0013(18) -0.0097(17) C30 0.045(3) 0.037(3) 0.029(3) 0.0022(19) -0.010(2) 0.0056(17) C31 0.049(3) 0.021(2) 0.032(2) 0.0039(19) -0.0039(19) -0.0119(17) C32 0.061(3) 0.0183(19) 0.028(2) 0.0069(17) -0.024(2) -0.0013(18) C33 0.046(2) 0.024(2) 0.032(2) -0.0143(19) 0.005(2) -0.0122(18) C34 0.041(2) 0.027(2) 0.036(3) -0.002(2) 0.000(2) 0.0003(17) O1A 0.203(9) 0.048(3) 0.083(5) -0.021(3) 0.019(5) 0.001(4) N1A 0.25(4) 0.37(5) 0.17(3) -0.02(3) -0.05(3) 0.08(3) C1A 0.127(15) 0.31(4) 0.38(7) 0.10(5) -0.01(3) 0.08(2) C2A 0.098(11) 0.17(2) 0.31(3) -0.01(2) -0.029(14) -0.037(12) C3A 0.27(3) 0.30(4) 0.085(11) 0.023(17) -0.041(15) 0.05(3) C4A 0.24(4) 0.19(3) 0.71(12) -0.12(6) -0.09(6) 0.01(3) C7A 0.28(9) 0.24(4) 0.29(7) -0.03(5) 0.07(6) 0.00(5) N6A 0.23(3) 0.29(4) 0.18(3) 0.02(3) -0.03(2) -0.01(3) C21A 0.18(2) 0.65(8) 0.49(7) 0.02(6) 0.15(3) 0.27(4) C22A 0.30(4) 0.14(2) 0.35(4) 0.03(2) -0.05(3) 0.09(2) C3S 0.18(2) 0.78(15) 0.21(5) -0.23(7) 0.09(3) -0.23(5) C1S 0.85(12) 0.17(2) 0.41(14) 0.07(4) 0.32(10) 0.29(5) O5A 0.49(4) 0.177(16) 0.207(18) -0.043(13) -0.21(2) -0.07(2) O3A 0.169(16) 0.24(3) 0.85(10) 0.33(5) 0.04(4) 0.09(2) O21W 0.098(5) 0.094(5) 0.098(5) 0.003(4) -0.002(4) 0.002(4) O22W 0.102(5) 0.102(5) 0.099(5) 0.001(4) 0.000(4) -0.002(4) O23W 0.101(5) 0.106(6) 0.096(5) -0.004(5) 0.001(4) 0.000(4) C2S 0.25(3) 0.19(2) 0.22(3) -0.01(2) 0.03(2) 0.02(2) O7W 0.41(5) 0.25(3) 0.51(7) 0.14(4) -0.05(5) -0.01(3) O8W 0.77(11) 0.32(3) 0.181(19) 0.11(2) -0.02(4) 0.23(5) O1S 0.58(7) 0.39(6) 0.52(11) 0.06(7) -0.03(7) 0.27(5) C23A 0.23(3) 0.25(5) 0.35(7) -0.01(5) -0.03(4) -0.06(4) C4S 0.59(9) 0.39(7) 0.87(17) 0.11(10) 0.38(11) 0.36(7) C8A 0.32(10) 0.36(11) 0.37(8) -0.14(8) 0.11(7) 0.01(9) C10A 0.202(18) 0.064(6) 0.24(2) 0.066(10) -0.017(16) 0.029(10) O6A 0.40(6) 0.53(7) 0.28(4) 0.00(4) -0.18(4) -0.24(5) O2A 0.22(4) 0.56(8) 0.26(5) -0.07(6) -0.03(3) -0.06(4) C24A 0.5(2) 0.69(18) 0.64(19) 0.32(16) -0.32(17) -0.07(15) O4S 0.35(9) 0.55(7) 0.40(11) -0.13(8) 0.00(9) -0.04(6) C9A 0.63(10) 0.33(5) 0.36(8) 0.03(5) 0.11(8) 0.32(6) C6A 0.65(13) 0.7(2) 0.7(2) 0.22(19) -0.10(15) -0.51(14) N2A 0.29(7) 0.49(16) 0.6(2) -0.2(2) 0.18(11) -0.14(10) C5A 2.0(5) 0.8(4) 0.8(4) -0.3(4) -1.0(3) 0.1(3) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O6 2.015(6) . ? Zn1 O1 2.034(4) . ? Zn1 O10 2.050(4) . ? Zn1 O14 2.109(6) . ? Zn1 O12 2.141(4) . ? Zn1 O2 2.181(6) . ? Zn2 O1 1.935(4) . ? Zn2 O13 1.962(4) . ? Zn2 O4 1.970(4) 2_554 ? Zn2 O8 1.977(4) . ? Zn2 Zn4 3.0250(11) . ? Zn2 Zn3 3.0850(9) . ? Zn3 O1 1.983(4) . ? Zn3 O11 2.001(4) . ? Zn3 O15 2.075(5) . ? Zn3 O7 2.077(4) . ? Zn3 O9 2.091(5) . ? Zn4 O1 1.921(4) . ? Zn4 O3 1.958(6) . ? Zn4 O16 1.977(7) . ? Zn4 O5 1.997(4) 2_554 ? O2 C1 1.214(10) . ? O3 C1 1.276(10) . ? O4 C16 1.214(8) . ? O4 Zn2 1.970(4) 2 ? O5 C16 1.309(8) . ? O5 Zn4 1.997(4) 2 ? O6 C17 1.251(8) . ? O7 C17 1.284(7) . ? O8 C18 1.304(9) . ? O9 C18 1.279(9) . ? O10 C33 1.274(9) . ? O11 C33 1.248(9) . ? O12 C34 1.278(9) . ? O13 C34 1.306(8) . ? C1 C2 1.518(11) . ? C2 C7 1.315(13) . ? C2 C3 1.438(11) . ? C3 C4 1.419(12) . ? C4 C5 1.415(16) . ? C5 C6 1.356(15) . ? C5 C8 1.434(11) . ? C6 C7 1.447(13) . ? C8 C9 1.136(12) . ? C9 C10 1.488(9) . ? C10 C11 1.324(9) . ? C10 C15 1.402(10) . ? C11 C12 1.415(10) . ? C12 C13 1.418(9) . ? C12 C16 1.501(8) . ? C13 C14 1.421(8) . ? C14 C15 1.443(8) . ? C14 C17 1.483(8) 4_545 ? C17 C14 1.483(8) 4_554 ? C18 C19 1.458(9) . ? C19 C20 1.335(13) . ? C19 C24 1.373(10) . ? C20 C21 1.357(12) . ? C21 C22 1.303(12) . ? C22 C25 1.425(12) . ? C22 C23 1.440(11) . ? C23 C24 1.382(10) . ? C25 C26 1.194(13) . ? C26 C27 1.460(11) 4_544 ? C27 C28 1.359(10) . ? C27 C32 1.404(9) . ? C27 C26 1.460(11) 4 ? C28 C29 1.353(9) . ? C29 C30 1.402(9) . ? C29 C33 1.539(7) . ? C30 C31 1.386(9) 1_565 ? C31 C34 1.378(9) . ? C31 C30 1.386(9) 1_545 ? C31 C32 1.404(8) 1_545 ? C32 C31 1.404(8) 1_565 ? O1A C1A 1.67(4) . ? N1A C2A 1.35(4) . ? N1A C1A 1.394(17) . ? N1A C4A 1.440(19) . ? C1A C3A 1.430(17) . ? C7A N2A 1.410(18) . ? N6A C22A 1.35(4) . ? N6A C23A 1.390(18) . ? N6A C21A 1.43(5) . ? C3S C4S 1.326(14) . ? C3S O4S 1.361(18) . ? C1S C2S 1.37(2) . ? C1S O1S 1.47(4) . ? O3A C9A 1.387(18) . ? C23A C24A 1.41(2) . ? C23A O6A 1.64(6) . ? C8A N2A 1.41(2) . ? C10A C9A 1.67(6) . ? O2A C5A 1.42(2) . ? C6A C5A 1.47(6) . ? N2A C5A 1.40(2) . ? 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 O6 Zn1 O1 96.0(2) . . ? O6 Zn1 O10 98.6(2) . . ? O1 Zn1 O10 96.10(14) . . ? O6 Zn1 O14 88.2(3) . . ? O1 Zn1 O14 175.6(3) . . ? O10 Zn1 O14 84.8(2) . . ? O6 Zn1 O12 89.1(2) . . ? O1 Zn1 O12 92.69(17) . . ? O10 Zn1 O12 167.6(2) . . ? O14 Zn1 O12 85.8(2) . . ? O6 Zn1 O2 167.7(2) . . ? O1 Zn1 O2 93.2(2) . . ? O10 Zn1 O2 88.6(2) . . ? O14 Zn1 O2 82.5(3) . . ? O12 Zn1 O2 82.3(2) . . ? O1 Zn2 O13 115.48(17) . . ? O1 Zn2 O4 110.87(18) . 2_554 ? O13 Zn2 O4 101.12(19) . 2_554 ? O1 Zn2 O8 117.5(2) . . ? O13 Zn2 O8 109.0(2) . . ? O4 Zn2 O8 100.5(2) 2_554 . ? O1 Zn2 Zn4 38.18(12) . . ? O13 Zn2 Zn4 102.28(13) . . ? O4 Zn2 Zn4 79.64(13) 2_554 . ? O8 Zn2 Zn4 147.92(16) . . ? O1 Zn2 Zn3 38.60(13) . . ? O13 Zn2 Zn3 145.91(12) . . ? O4 Zn2 Zn3 109.17(14) 2_554 . ? O8 Zn2 Zn3 80.84(16) . . ? Zn4 Zn2 Zn3 69.17(2) . . ? O1 Zn3 O11 110.5(2) . . ? O1 Zn3 O15 104.8(2) . . ? O11 Zn3 O15 85.6(2) . . ? O1 Zn3 O7 103.15(16) . . ? O11 Zn3 O7 90.16(19) . . ? O15 Zn3 O7 151.5(2) . . ? O1 Zn3 O9 105.4(2) . . ? O11 Zn3 O9 144.1(2) . . ? O15 Zn3 O9 85.4(2) . . ? O7 Zn3 O9 81.63(19) . . ? O1 Zn3 Zn2 37.51(12) . . ? O11 Zn3 Zn2 146.10(14) . . ? O15 Zn3 Zn2 109.95(19) . . ? O7 Zn3 Zn2 88.91(11) . . ? O9 Zn3 Zn2 69.00(15) . . ? O1 Zn4 O3 115.9(3) . . ? O1 Zn4 O16 119.0(3) . . ? O3 Zn4 O16 102.1(3) . . ? O1 Zn4 O5 111.17(19) . 2_554 ? O3 Zn4 O5 100.6(3) . 2_554 ? O16 Zn4 O5 106.0(3) . 2_554 ? O1 Zn4 Zn2 38.50(11) . . ? O3 Zn4 Zn2 107.3(2) . . ? O16 Zn4 Zn2 149.3(2) . . ? O5 Zn4 Zn2 76.85(14) 2_554 . ? Zn2 O1 Zn4 103.33(17) . . ? Zn2 O1 Zn3 103.9(2) . . ? Zn4 O1 Zn3 125.34(18) . . ? Zn2 O1 Zn1 110.34(17) . . ? Zn4 O1 Zn1 108.6(2) . . ? Zn3 O1 Zn1 104.86(17) . . ? C1 O2 Zn1 126.0(6) . . ? C1 O3 Zn4 112.1(6) . . ? C16 O4 Zn2 128.9(4) . 2 ? C16 O5 Zn4 128.9(4) . 2 ? C17 O6 Zn1 130.2(4) . . ? C17 O7 Zn3 126.9(4) . . ? C18 O8 Zn2 117.1(5) . . ? C18 O9 Zn3 120.2(4) . . ? C33 O10 Zn1 140.0(4) . . ? C33 O11 Zn3 120.9(4) . . ? C34 O12 Zn1 143.4(5) . . ? C34 O13 Zn2 121.6(4) . . ? O2 C1 O3 123.5(8) . . ? O2 C1 C2 116.5(6) . . ? O3 C1 C2 119.9(7) . . ? C7 C2 C3 121.8(8) . . ? C7 C2 C1 120.1(7) . . ? C3 C2 C1 118.0(7) . . ? C4 C3 C2 118.2(8) . . ? C3 C4 C5 121.3(8) . . ? C6 C5 C8 124.2(10) . . ? C6 C5 C4 116.0(8) . . ? C8 C5 C4 118.9(8) . . ? C5 C6 C7 124.8(9) . . ? C2 C7 C6 117.6(9) . . ? C9 C8 C5 174.6(12) . . ? C8 C9 C10 176.4(11) . . ? C11 C10 C15 120.2(6) . . ? C11 C10 C9 119.9(7) . . ? C15 C10 C9 118.3(7) . . ? C10 C11 C12 122.4(6) . . ? C13 C12 C11 120.2(6) . . ? C13 C12 C16 120.5(6) . . ? C11 C12 C16 119.2(6) . . ? C12 C13 C14 116.6(7) . . ? C13 C14 C15 121.1(6) . . ? C13 C14 C17 118.4(5) . 4_545 ? C15 C14 C17 120.4(5) . 4_545 ? C10 C15 C14 118.3(6) . . ? O4 C16 O5 124.4(5) . . ? O4 C16 C12 119.7(6) . . ? O5 C16 C12 115.9(5) . . ? O6 C17 O7 125.9(5) . . ? O6 C17 C14 118.3(5) . 4_554 ? O7 C17 C14 115.8(5) . 4_554 ? O9 C18 O8 126.0(6) . . ? O9 C18 C19 118.7(6) . . ? O8 C18 C19 114.9(7) . . ? C20 C19 C24 116.7(7) . . ? C20 C19 C18 122.9(7) . . ? C24 C19 C18 119.6(6) . . ? C19 C20 C21 123.0(9) . . ? C22 C21 C20 122.3(8) . . ? C21 C22 C25 124.0(8) . . ? C21 C22 C23 116.0(9) . . ? C25 C22 C23 118.9(7) . . ? C24 C23 C22 119.0(8) . . ? C23 C24 C19 120.5(8) . . ? C26 C25 C22 171.4(13) . . ? C25 C26 C27 175.4(13) . 4_544 ? C28 C27 C32 118.8(6) . . ? C28 C27 C26 122.5(6) . 4 ? C32 C27 C26 118.7(7) . 4 ? C27 C28 C29 121.3(5) . . ? C28 C29 C30 119.7(6) . . ? C28 C29 C33 120.0(6) . . ? C30 C29 C33 120.2(6) . . ? C31 C30 C29 122.1(7) 1_565 . ? C34 C31 C30 123.1(6) . 1_545 ? C34 C31 C32 121.1(6) . 1_545 ? C30 C31 C32 115.7(6) 1_545 1_545 ? C27 C32 C31 122.3(6) . 1_565 ? O10 C33 O11 125.7(5) . . ? O10 C33 C29 117.1(6) . . ? O11 C33 C29 117.1(6) . . ? O12 C34 O13 122.2(6) . . ? O12 C34 C31 118.9(7) . . ? O13 C34 C31 118.5(6) . . ? C2A N1A C1A 126(3) . . ? C2A N1A C4A 122(3) . . ? C1A N1A C4A 111(4) . . ? N1A C1A C3A 136(4) . . ? N1A C1A O1A 105(2) . . ? C3A C1A O1A 119(3) . . ? C22A N6A C23A 117(4) . . ? C22A N6A C21A 135(4) . . ? C23A N6A C21A 103(5) . . ? C4S C3S O4S 111(6) . . ? C2S C1S O1S 121(4) . . ? C24A C23A N6A 113(6) . . ? C24A C23A O6A 103(5) . . ? N6A C23A O6A 107(3) . . ? O3A C9A C10A 94(4) . . ? C5A N2A C8A 131(7) . . ? C5A N2A C7A 119(8) . . ? C8A N2A C7A 107(8) . . ? N2A C5A O2A 92(6) . . ? N2A C5A C6A 134(10) . . ? O2A C5A C6A 131(9) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.726 _refine_diff_density_min -0.314 _refine_diff_density_rms 0.069