# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'K. Travis Holman' _publ_contact_author_address ; Department of Chemistry Georgetown University 37th and O St. NW Washington, DC USA 20057 ; _publ_contact_author_email kth7@georgetown.edu _publ_contact_author_phone '202 687 4027' _publ_contact_author_fax '202 687 6209' loop_ _publ_author_name 'K. Travis Holman' 'Jason P. Moran' 'Onome Ugono' data_07121s2 _database_code_depnum_ccdc_archive 'CCDC 662426' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C444 H507 N7 O191 Zn16' _chemical_formula_weight 10043.49 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' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M R-3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 44.783(6) _cell_length_b 44.783(6) _cell_length_c 22.093(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 38373(12) _cell_formula_units_Z 3 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used 8256 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 23.08 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 1.20 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.304 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 15684 _exptl_absorpt_coefficient_mu 0.827 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.4370 _exptl_absorpt_correction_T_max 0.8455 _exptl_absorpt_process_details 'SADABS, G. Sheldrick (1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 85(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 'Siemens SMART 1K CCD' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33517 _diffrn_reflns_av_R_equivalents 0.1169 _diffrn_reflns_av_sigmaI/netI 0.1192 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_h_max 45 _diffrn_reflns_limit_k_min -45 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 21.00 _reflns_number_total 9145 _reflns_number_gt 4599 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART, Bruker-AXS' _computing_cell_refinement 'SAINT, Bruker-AXS' _computing_data_reduction 'SAINT, Bruker-AXS' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-SEED, L.Barbour (1999); http://x-seed.net/' _computing_publication_material ? _refine_special_details ; Residual highly disordered solvent was removed from the refinement model and was modelled with the SQUEEZE subroutine of PLATON. SQUEEZE estimates a residual electron density of 2074 electrons/cell within a void volume of 8294 cubic angstroms. The squeezed volume accounts for seven nitrate anions and residual solvent per nanocapsule. The residual solvent molecules were considered to be waters for the sake of density calculation. Thus, 7 nitrate anions (224 e-), and 47 water molecules (470 e-) per capsule ( 3 capsules per unit cell) were included in the D(calc), F000 & Mol.weight determination. References: P. Vandersluis, A. L. Spek, Acta Crystallogr. Sect. A. 1990, 46, 194-201. Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13. 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^)+(0.1783P)^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_number_reflns 9145 _refine_ls_number_parameters 424 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1467 _refine_ls_R_factor_gt 0.0913 _refine_ls_wR_factor_ref 0.2726 _refine_ls_wR_factor_gt 0.2431 _refine_ls_goodness_of_fit_ref 0.914 _refine_ls_restrained_S_all 0.914 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.0000 0.0000 0.23864(8) 0.0354(5) Uani 1 3 d S . . Zn2 Zn 0.0000 0.0000 0.08012(8) 0.0558(6) Uani 1 3 d S . . Zn3 Zn 0.10917(3) 0.12646(3) 0.58619(5) 0.0451(4) Uani 1 1 d . . . Zn4 Zn 0.17553(3) 0.20549(3) 0.64016(6) 0.0650(5) Uani 1 1 d . . . O1 O 0.0000 0.0000 0.3241(8) 0.133(6) Uiso 1 3 d S . . O2 O 0.0000 0.0000 0.0000 0.130(8) Uiso 1 6 d S . . O3 O 0.0730(3) 0.0829(3) 0.5570(5) 0.109(4) Uiso 0.75 1 d P A 1 O4 O 0.2171(4) 0.2492(4) 0.6596(7) 0.248(7) Uiso 1 1 d . B 1 O1A O 0.1578(3) 0.2073(3) 0.5625(6) 0.069(4) Uiso 0.50 1 d P . 2 O2A O 0.1249(4) 0.1570(4) 0.5203(6) 0.057(4) Uiso 0.50 1 d P . 2 O03A O 0.1196(3) 0.2228(4) 0.4458(6) 0.049(3) Uiso 0.50 1 d P . 2 O4A O 0.2015(3) 0.1861(3) 0.4713(5) 0.053(3) Uiso 0.50 1 d P . 2 O1B O 0.2024(3) 0.0723(3) 0.3745(6) 0.067(4) Uiso 0.50 1 d P . 2 O2B O 0.1487(3) 0.0627(3) 0.3811(6) 0.050(4) Uiso 0.50 1 d P . 2 O3B O 0.2123(3) 0.1462(3) 0.4207(5) 0.034(3) Uiso 0.50 1 d P . 2 O4B O 0.1692(3) 0.0780(3) 0.2461(5) 0.050(3) Uiso 0.50 1 d P . 2 O1C O 0.0457(3) 0.0333(3) 0.1160(6) 0.062(4) Uiso 0.50 1 d P . 2 O2C O 0.0423(3) 0.0417(3) 0.2155(5) 0.043(4) Uiso 0.50 1 d P . 2 O3C O 0.1250(4) 0.0655(3) 0.1747(6) 0.048(3) Uiso 0.50 1 d P . 2 O4C O 0.0466(3) 0.1060(3) 0.1435(5) 0.048(3) Uiso 0.50 1 d P . 2 O1D O 0.0013(4) 0.1682(4) 0.3118(6) 0.076(4) Uiso 0.50 1 d P . 2 O2D O 0.0179(4) 0.1357(4) 0.3533(8) 0.063(5) Uiso 0.50 1 d P . 2 O3D O 0.0317(3) 0.1401(3) 0.1988(6) 0.051(3) Uiso 0.50 1 d P . 2 O4D O 0.0772(3) 0.2124(3) 0.3736(5) 0.046(3) Uiso 0.50 1 d P . 2 O1E O 0.1868(3) 0.1959(3) 0.5575(5) 0.059(4) Uiso 0.50 1 d P . 1 O2E O 0.1391(3) 0.1529(3) 0.5141(5) 0.038(3) Uiso 0.50 1 d P . 1 O3E O 0.1485(3) 0.2224(3) 0.4633(6) 0.038(3) Uiso 0.50 1 d P . 1 O4E O 0.2114(3) 0.1639(3) 0.4395(5) 0.040(3) Uiso 0.50 1 d P . 1 O1F O 0.1855(3) 0.0499(3) 0.3054(6) 0.070(4) Uiso 0.50 1 d P . 1 O2F O 0.1434(3) 0.0550(3) 0.3490(7) 0.053(4) Uiso 0.50 1 d P . 1 O3F O 0.2102(3) 0.1245(3) 0.3681(5) 0.048(3) Uiso 0.50 1 d P . 1 O4F O 0.1438(3) 0.0669(3) 0.1975(5) 0.041(3) Uiso 0.50 1 d P . 1 O1G O 0.0186(3) 0.0455(3) 0.1147(5) 0.052(3) Uiso 0.50 1 d P . 1 O2G O 0.0306(3) 0.0480(3) 0.2120(5) 0.046(4) Uiso 0.50 1 d P . 1 O3G O 0.0984(3) 0.0671(3) 0.1422(5) 0.045(3) Uiso 0.50 1 d P . 1 O4G O 0.0331(3) 0.1222(3) 0.1685(5) 0.038(3) Uiso 0.50 1 d P . 1 O1H O 0.0189(3) 0.1887(3) 0.3669(6) 0.063(4) Uiso 0.50 1 d P . 1 O2H O 0.0255(3) 0.1422(3) 0.3755(6) 0.036(4) Uiso 0.50 1 d P . 1 O3H O 0.0355(3) 0.1640(3) 0.2373(5) 0.047(3) Uiso 0.50 1 d P . 1 O4H O 0.1004(3) 0.2187(3) 0.4151(5) 0.042(3) Uiso 0.50 1 d P . 1 O5S O 0.0823(7) 0.1195(8) 0.4069(13) 0.083(9) Uiso 0.25 1 d P . . O6S O 0.0570(6) 0.0952(6) 0.3237(10) 0.052(7) Uiso 0.25 1 d P . . O7S O 0.0874(7) 0.0751(7) 0.3296(13) 0.078(9) Uiso 0.25 1 d P . . O8S O 0.1125(8) 0.1038(8) 0.3981(14) 0.091(10) Uiso 0.25 1 d P . . O9S O 0.20999(17) 0.24411(18) 0.1765(3) 0.073(2) Uiso 1 1 d . . -1 C1A C 0.1618(4) 0.2335(4) 0.3649(8) 0.038(5) Uiso 0.50 1 d P . 2 C2A C 0.1472(4) 0.2206(4) 0.4230(9) 0.037(5) Uiso 0.50 1 d P . 2 C3A C 0.1613(4) 0.2042(4) 0.4548(7) 0.029(4) Uiso 0.50 1 d P . 2 C4A C 0.1889(6) 0.2033(6) 0.4318(11) 0.055(6) Uiso 0.50 1 d P . 2 C5A C 0.2021(4) 0.2150(4) 0.3773(7) 0.031(4) Uiso 0.50 1 d P . 2 C6A C 0.1875(4) 0.2300(4) 0.3425(9) 0.035(4) Uiso 0.50 1 d P . 2 H6A H 0.1958 0.2378 0.3027 0.042 Uiso 0.50 1 calc PR . 2 C7A C 0.1472(5) 0.1869(5) 0.5153(8) 0.048(5) Uiso 0.50 1 d P . 2 C8A C 0.1901(5) 0.1506(5) 0.4600(8) 0.042(5) Uiso 0.50 1 d P . 2 H8A1 H 0.1667 0.1396 0.4420 0.050 Uiso 0.50 1 calc PR . 2 H8A2 H 0.1885 0.1389 0.4988 0.050 Uiso 0.50 1 calc PR . 2 C9A C 0.2312(5) 0.2098(5) 0.3562(8) 0.052(5) Uiso 0.50 1 d P . 2 H9A H 0.2440 0.2092 0.3927 0.062 Uiso 0.50 1 calc PR . 2 C10A C 0.2560(5) 0.2403(5) 0.3171(9) 0.058(6) Uiso 0.50 1 d P . 2 H10A H 0.2584 0.2311 0.2777 0.070 Uiso 0.50 1 calc PR . 2 H10B H 0.2454 0.2546 0.3089 0.070 Uiso 0.50 1 calc PR . 2 C11A C 0.2894(4) 0.2429(4) 0.3070(7) 0.060(4) Uiso 0.67 1 d P . 1 H11A H 0.2994 0.2297 0.3254 0.072 Uiso 0.67 1 calc PR . 1 H11B H 0.2848 0.2553 0.3394 0.072 Uiso 0.67 1 calc PR . 1 C12A C 0.3158(2) 0.27808(17) 0.2799(5) 0.078(7) Uiso 0.50 1 d PG . 2 C13A C 0.3324(2) 0.30860(17) 0.3127(5) 0.123(10) Uiso 0.50 1 d PG . 2 H13A H 0.3269 0.3088 0.3542 0.147 Uiso 0.50 1 calc PR . 2 C14A C 0.3572(3) 0.33875(18) 0.2850(6) 0.121(10) Uiso 0.50 1 d PG . 2 H14A H 0.3686 0.3596 0.3075 0.146 Uiso 0.50 1 calc PR . 2 C15A C 0.3654(2) 0.33839(19) 0.2244(6) 0.166(15) Uiso 0.50 1 d PG . 2 H15A H 0.3823 0.3590 0.2055 0.199 Uiso 0.50 1 calc PR . 2 C16A C 0.3488(2) 0.3079(2) 0.1915(6) 0.091(8) Uiso 0.50 1 d PG . 2 H16A H 0.3543 0.3076 0.1501 0.109 Uiso 0.50 1 calc PR . 2 C17A C 0.32398(19) 0.27772(18) 0.2193(5) 0.095(8) Uiso 0.50 1 d PG . 2 H17A H 0.3126 0.2569 0.1968 0.114 Uiso 0.50 1 calc PR . 2 C18A C 0.2833(2) 0.25798(17) 0.3361(4) 0.16(4) Uiso 0.17 1 d PG . 2 H18A H 0.2895 0.2442 0.3630 0.191 Uiso 0.17 1 calc PR . 2 H18B H 0.2829 0.2761 0.3611 0.191 Uiso 0.17 1 calc PR . 2 C1B C 0.21577(16) 0.17398(16) 0.3234(3) 0.047(5) Uiso 0.50 1 d PG . 2 C2B C 0.20679(19) 0.14442(18) 0.3591(3) 0.043(5) Uiso 0.50 1 d PG . 2 C3B C 0.19049(17) 0.11318(16) 0.3326(3) 0.037(5) Uiso 0.50 1 d PG . 2 C4B C 0.18451(15) 0.11115(15) 0.2705(3) 0.039(5) Uiso 0.50 1 d PG . 2 C5B C 0.19403(14) 0.14048(15) 0.2373(3) 0.027(4) Uiso 0.50 1 d PG . 2 C6B C 0.20997(14) 0.17267(15) 0.2621(3) 0.036(4) Uiso 0.50 1 d PG . 2 H6B H 0.2166 0.1928 0.2386 0.043 Uiso 0.50 1 calc PR . 2 C7B C 0.1788(2) 0.07987(18) 0.3653(4) 0.051(5) Uiso 0.50 1 d PG . 2 C8B C 0.13269(18) 0.06014(16) 0.2362(4) 0.041(5) Uiso 0.50 1 d PG . 2 H8B1 H 0.1217 0.0687 0.2650 0.049 Uiso 0.50 1 calc PR . 2 H8B2 H 0.1231 0.0352 0.2436 0.049 Uiso 0.50 1 calc PR . 2 C9B C 0.18276(19) 0.13279(18) 0.1706(3) 0.040(5) Uiso 0.50 1 d PG . 2 H9B H 0.1830 0.1114 0.1585 0.048 Uiso 0.50 1 calc PR . 2 C10B C 0.2100(2) 0.1641(2) 0.1283(3) 0.067(6) Uiso 0.50 1 d PG . 2 H10C H 0.1996 0.1628 0.0882 0.080 Uiso 0.50 1 calc PR . 2 H10D H 0.2160 0.1865 0.1471 0.080 Uiso 0.50 1 calc PR . 2 C11B C 0.2408(2) 0.1615(2) 0.1215(3) 0.077(14) Uiso 0.25 1 d PG . 2 H11C H 0.2344 0.1391 0.1023 0.092 Uiso 0.25 1 calc PR . 2 H11D H 0.2502 0.1617 0.1621 0.092 Uiso 0.25 1 calc PR . 2 C12B C 0.27050(17) 0.1919(3) 0.0815(7) 0.114(13) Uiso 0.37 1 d PG . 2 C13B C 0.30402(16) 0.2144(4) 0.1006(8) 0.28(4) Uiso 0.37 1 d PG . 2 H13B H 0.3104 0.2139 0.1414 0.334 Uiso 0.37 1 calc PR . 2 C14B C 0.32820(18) 0.2375(4) 0.0599(9) 0.21(2) Uiso 0.37 1 d PG . 2 H14B H 0.3511 0.2528 0.0729 0.247 Uiso 0.37 1 calc PR . 2 C15B C 0.3189(2) 0.2382(4) 0.0001(9) 0.141(15) Uiso 0.37 1 d PG . 2 H15B H 0.3354 0.2539 -0.0277 0.169 Uiso 0.37 1 calc PR . 2 C16B C 0.2853(3) 0.2157(4) -0.0189(8) 0.159(18) Uiso 0.37 1 d PG . 2 H16B H 0.2789 0.2162 -0.0598 0.190 Uiso 0.37 1 calc PR . 2 C17B C 0.2611(2) 0.1926(3) 0.0218(7) 0.150 Uiso 0.37 1 d PG . 2 H17B H 0.2382 0.1773 0.0088 0.180 Uiso 0.37 1 calc PR . 2 C1C C 0.14669(15) 0.12712(17) 0.1590(3) 0.048(5) Uiso 0.50 1 d PG . 2 C2C C 0.11933(18) 0.09293(16) 0.1657(3) 0.039(5) Uiso 0.50 1 d PG . 2 C3C C 0.08690(16) 0.08658(14) 0.1563(3) 0.037(5) Uiso 0.50 1 d PG . 2 C4C C 0.07975(14) 0.11259(15) 0.1492(3) 0.036(5) Uiso 0.50 1 d PG . 2 C5C C 0.10774(14) 0.14829(14) 0.1430(2) 0.023(4) Uiso 0.50 1 d PG . 2 C6C C 0.14071(14) 0.15258(15) 0.1487(3) 0.032(4) Uiso 0.50 1 d PG . 2 H6C H 0.1599 0.1752 0.1449 0.038 Uiso 0.50 1 calc PR . 2 C7C C 0.05504(19) 0.04983(15) 0.1645(4) 0.035(4) Uiso 0.50 1 d PG . 2 C8C C 0.03067(16) 0.1076(2) 0.1970(4) 0.051(5) Uiso 0.50 1 d PG . 2 H8C1 H 0.0429 0.1054 0.2325 0.061 Uiso 0.50 1 calc PR . 2 H8C2 H 0.0065 0.0885 0.1982 0.061 Uiso 0.50 1 calc PR . 2 C9C C 0.09932(17) 0.17600(16) 0.1366(4) 0.048(5) Uiso 0.50 1 d PG . 2 H9C H 0.0772 0.1664 0.1135 0.058 Uiso 0.50 1 calc PR . 2 C10C C 0.1261(2) 0.20759(16) 0.1028(4) 0.043(5) Uiso 0.50 1 d PG . 2 H10E H 0.1214 0.2268 0.1079 0.052 Uiso 0.50 1 calc PR . 2 H10F H 0.1494 0.2150 0.1193 0.052 Uiso 0.50 1 calc PR . 2 C11C C 0.1248(2) 0.1987(2) 0.0363(4) 0.060(6) Uiso 0.50 1 d PG . 2 H11E H 0.1302 0.1800 0.0302 0.072 Uiso 0.50 1 calc PR . 2 H11F H 0.1018 0.1915 0.0189 0.072 Uiso 0.50 1 calc PR . 2 C12C C 0.1515(2) 0.2312(3) 0.0091(3) 0.065(6) Uiso 0.50 1 d PG . 2 C13C C 0.1812(3) 0.2313(3) -0.0088(3) 0.109(9) Uiso 0.50 1 d PG . 2 H13C H 0.1841 0.2122 0.0007 0.131 Uiso 0.50 1 calc PR . 2 C14C C 0.2067(3) 0.2592(3) -0.0405(3) 0.111(9) Uiso 0.50 1 d PG . 2 H14C H 0.2271 0.2592 -0.0527 0.133 Uiso 0.50 1 calc PR . 2 C15C C 0.2025(3) 0.2871(3) -0.0543(3) 0.113(10) Uiso 0.50 1 d PG . 2 H15C H 0.2199 0.3062 -0.0760 0.135 Uiso 0.50 1 calc PR . 2 C16C C 0.1727(3) 0.2871(3) -0.0365(3) 0.123(10) Uiso 0.50 1 d PG . 2 H16C H 0.1698 0.3062 -0.0460 0.148 Uiso 0.50 1 calc PR . 2 C17C C 0.1472(2) 0.2591(3) -0.0048(3) 0.088(7) Uiso 0.50 1 d PG . 2 H17C H 0.1268 0.2591 0.0074 0.105 Uiso 0.50 1 calc PR . 2 C1D C 0.09344(16) 0.18744(14) 0.1977(3) 0.038(5) Uiso 0.50 1 d PG . 2 C2D C 0.06211(16) 0.16877(16) 0.2257(3) 0.042(5) Uiso 0.50 1 d PG . 2 C3D C 0.05774(15) 0.17822(17) 0.2845(3) 0.031(4) Uiso 0.50 1 d PG . 2 C4D C 0.08317(16) 0.20360(16) 0.3160(2) 0.049(5) Uiso 0.50 1 d PG . 2 C5D C 0.11510(15) 0.22151(15) 0.2906(2) 0.036(4) Uiso 0.50 1 d PG . 2 C6D C 0.12207(14) 0.21456(14) 0.2329(2) 0.034(4) Uiso 0.50 1 d PG . 2 H6D H 0.1447 0.2269 0.2165 0.041 Uiso 0.50 1 calc PR . 2 C7D C 0.02182(16) 0.1575(2) 0.3181(3) 0.046(5) Uiso 0.50 1 d PG . 2 C8D C 0.0842(2) 0.1981(2) 0.4217(2) 0.044(5) Uiso 0.50 1 d PG . 2 H8D1 H 0.0832 0.1763 0.4091 0.053 Uiso 0.50 1 calc PR . 2 H8D2 H 0.0668 0.1926 0.4538 0.053 Uiso 0.50 1 calc PR . 2 C9D C 0.14436(17) 0.25070(19) 0.3268(3) 0.037(5) Uiso 0.50 1 d PG . 2 H9D H 0.1339 0.2600 0.3558 0.044 Uiso 0.50 1 calc PR . 2 C10D C 0.17267(19) 0.28217(19) 0.2879(3) 0.060(6) Uiso 0.50 1 d PG . 2 H10G H 0.1909 0.2991 0.3149 0.072 Uiso 0.50 1 calc PR . 2 H10H H 0.1835 0.2738 0.2585 0.072 Uiso 0.50 1 calc PR . 2 C11D C 0.1566(2) 0.29796(14) 0.2569(3) 0.100(8) Uiso 0.50 1 d PG . 2 H11G H 0.1491 0.3100 0.2853 0.121 Uiso 0.50 1 calc PR . 2 H11H H 0.1365 0.2809 0.2333 0.121 Uiso 0.50 1 calc PR . 2 C12D C 0.1857(2) 0.3237(2) 0.2150(4) 0.106(9) Uiso 0.50 1 d PG . 2 C13D C 0.1845(3) 0.3114(2) 0.1568(4) 0.120(10) Uiso 0.50 1 d PG . 2 H13D H 0.1691 0.2878 0.1477 0.144 Uiso 0.50 1 calc PR . 2 C14D C 0.2059(3) 0.3335(3) 0.1120(4) 0.085(7) Uiso 0.50 1 d PG . 2 H14D H 0.2051 0.3251 0.0722 0.103 Uiso 0.50 1 calc PR . 2 C15D C 0.2285(3) 0.3680(3) 0.1253(5) 0.130(11) Uiso 0.50 1 d PG . 2 H15D H 0.2431 0.3831 0.0946 0.156 Uiso 0.50 1 calc PR . 2 C16D C 0.2297(3) 0.3803(2) 0.1835(5) 0.081(7) Uiso 0.50 1 d PG . 2 H16D H 0.2451 0.4039 0.1926 0.098 Uiso 0.50 1 calc PR . 2 C17D C 0.2083(3) 0.3582(2) 0.2283(5) 0.100(8) Uiso 0.50 1 d PG . 2 H17D H 0.2091 0.3667 0.2681 0.120 Uiso 0.50 1 calc PR . 2 C1E C 0.18081(15) 0.23012(15) 0.3685(3) 0.025(5) Uiso 0.50 1 d PG . 1 C2E C 0.16965(19) 0.21648(18) 0.4241(3) 0.048(5) Uiso 0.50 1 d PG . 1 C3E C 0.18107(19) 0.19538(17) 0.4472(3) 0.023(6) Uiso 0.50 1 d PG . 1 C4E C 0.20202(17) 0.18845(15) 0.4157(3) 0.033(4) Uiso 0.50 1 d PG . 1 C5E C 0.21236(16) 0.20138(15) 0.3573(3) 0.036(5) Uiso 0.50 1 d PG . 1 C6E C 0.20079(14) 0.22348(14) 0.3352(2) 0.034(5) Uiso 0.50 1 d PG . 1 H6E H 0.2076 0.2335 0.2961 0.040 Uiso 0.50 1 calc PR . 1 C7E C 0.1683(3) 0.1787(2) 0.5132(3) 0.040(5) Uiso 0.50 1 d PG . 1 C8E C 0.1934(2) 0.12899(17) 0.4196(4) 0.050(6) Uiso 0.50 1 d PG . 1 H8E1 H 0.1695 0.1225 0.4087 0.060 Uiso 0.50 1 calc PR . 1 H8E2 H 0.1925 0.1137 0.4527 0.060 Uiso 0.50 1 calc PR . 1 C9E C 0.2350(2) 0.1920(2) 0.3188(3) 0.056(5) Uiso 0.50 1 d PG . 1 H9E H 0.2485 0.1855 0.3465 0.067 Uiso 0.50 1 calc PR . 1 C10E C 0.2609(2) 0.2223(2) 0.2766(4) 0.072(6) Uiso 0.50 1 d PG . 1 H10I H 0.2667 0.2127 0.2409 0.087 Uiso 0.50 1 calc PR . 1 H10J H 0.2501 0.2356 0.2620 0.087 Uiso 0.50 1 calc PR . 1 C11E C 0.2825(3) 0.2176(3) 0.2700(5) 0.08(2) Uiso 0.17 1 d PG . 3 C12E C 0.3142(2) 0.2686(2) 0.2576(5) 0.120(10) Uiso 0.50 1 d PG . 1 C13E C 0.3319(3) 0.3025(2) 0.2779(6) 0.140(12) Uiso 0.50 1 d PG . 1 H13E H 0.3297 0.3077 0.3188 0.168 Uiso 0.50 1 calc PR . 1 C14E C 0.3528(3) 0.3289(2) 0.2382(7) 0.148(13) Uiso 0.50 1 d PG . 1 H14E H 0.3649 0.3521 0.2521 0.177 Uiso 0.50 1 calc PR . 1 C15E C 0.3560(3) 0.3214(2) 0.1784(7) 0.166(15) Uiso 0.50 1 d PG . 1 H15E H 0.3702 0.3394 0.1513 0.199 Uiso 0.50 1 calc PR . 1 C16E C 0.3383(2) 0.2874(2) 0.1581(6) 0.160(13) Uiso 0.50 1 d PG . 1 H16E H 0.3405 0.2823 0.1172 0.192 Uiso 0.50 1 calc PR . 1 C17E C 0.31742(19) 0.2611(2) 0.1978(5) 0.166(14) Uiso 0.50 1 d PG . 1 H17E H 0.3053 0.2379 0.1839 0.199 Uiso 0.50 1 calc PR . 1 C1F C 0.20858(17) 0.15895(17) 0.2825(3) 0.035(4) Uiso 0.50 1 d PG . 1 C2F C 0.19946(18) 0.12694(18) 0.3107(3) 0.038(5) Uiso 0.50 1 d PG . 1 C3F C 0.17808(17) 0.09745(17) 0.2838(3) 0.042(5) Uiso 0.50 1 d PG . 1 C4F C 0.16663(15) 0.09925(15) 0.2238(3) 0.049(5) Uiso 0.50 1 d PG . 1 C5F C 0.17837(14) 0.13072(15) 0.2002(3) 0.052(5) Uiso 0.50 1 d PG . 1 C6F C 0.19975(14) 0.16073(15) 0.2260(3) 0.027(4) Uiso 0.50 1 d PG . 1 H6F H 0.2082 0.1820 0.2053 0.033 Uiso 0.50 1 calc PR . 1 C7F C 0.1661(2) 0.06337(19) 0.3146(4) 0.052(5) Uiso 0.50 1 d PG . 1 C8F C 0.10807(17) 0.05629(18) 0.1932(4) 0.043(5) Uiso 0.50 1 d PG . 1 H8F1 H 0.0946 0.0308 0.1947 0.052 Uiso 0.50 1 calc PR . 1 H8F2 H 0.1017 0.0650 0.2293 0.052 Uiso 0.50 1 calc PR . 1 C9F C 0.16227(18) 0.12882(18) 0.1358(3) 0.042(5) Uiso 0.50 1 d PG . 1 H9F H 0.1572 0.1066 0.1166 0.050 Uiso 0.50 1 calc PR . 1 C10F C 0.1893(2) 0.1602(2) 0.0919(3) 0.063(6) Uiso 0.50 1 d PG . 1 H10K H 0.1775 0.1602 0.0540 0.075 Uiso 0.50 1 calc PR . 1 H10L H 0.1972 0.1826 0.1125 0.075 Uiso 0.50 1 calc PR . 1 C11F C 0.2175(2) 0.1567(2) 0.0782(3) 0.075(6) Uiso 0.60 1 d PG . 1 H11I H 0.2095 0.1367 0.0507 0.090 Uiso 0.60 1 calc PR . 1 H11J H 0.2250 0.1507 0.1162 0.090 Uiso 0.60 1 calc PR . 1 C12F C 0.2502(2) 0.1878(3) 0.0486(7) 0.084(10) Uiso 0.37 1 d PG . 1 C13F C 0.28172(18) 0.2102(4) 0.0754(8) 0.19(2) Uiso 0.37 1 d PG . 1 H13F H 0.2883 0.2039 0.1120 0.231 Uiso 0.37 1 calc PR . 1 C14F C 0.30360(19) 0.2419(4) 0.0487(8) 0.150 Uiso 0.37 1 d PG . 1 H14F H 0.3251 0.2573 0.0670 0.180 Uiso 0.37 1 calc PR . 1 C15F C 0.2940(2) 0.2512(4) -0.0048(8) 0.150 Uiso 0.37 1 d PG . 1 H15F H 0.3090 0.2728 -0.0230 0.180 Uiso 0.37 1 calc PR . 1 C16F C 0.2625(3) 0.2287(3) -0.0316(7) 0.24(3) Uiso 0.37 1 d PG . 1 H16F H 0.2559 0.2351 -0.0681 0.289 Uiso 0.37 1 calc PR . 1 C17F C 0.2406(2) 0.1971(3) -0.0049(6) 0.163(18) Uiso 0.37 1 d PG . 1 H17F H 0.2191 0.1817 -0.0232 0.195 Uiso 0.37 1 calc PR . 1 C1G C 0.12849(16) 0.12925(17) 0.1397(3) 0.033(4) Uiso 0.50 1 d PG . 1 C2G C 0.09908(18) 0.09923(15) 0.1476(3) 0.039(5) Uiso 0.50 1 d PG . 1 C3G C 0.06723(17) 0.09615(14) 0.1554(3) 0.032(4) Uiso 0.50 1 d PG . 1 C4G C 0.06623(14) 0.12671(15) 0.1589(3) 0.035(4) Uiso 0.50 1 d PG . 1 C5G C 0.09537(14) 0.15801(14) 0.1514(2) 0.030(4) Uiso 0.50 1 d PG . 1 C6G C 0.12818(14) 0.15962(15) 0.1439(2) 0.038(5) Uiso 0.50 1 d PG . 1 H6G H 0.1490 0.1812 0.1420 0.045 Uiso 0.50 1 calc PR . 1 C7G C 0.03564(19) 0.06004(15) 0.1617(4) 0.036(4) Uiso 0.50 1 d PG . 1 C8G C 0.02451(18) 0.1275(2) 0.2305(4) 0.046(5) Uiso 0.50 1 d PG . 1 H8G1 H -0.0006 0.1133 0.2374 0.055 Uiso 0.50 1 calc PR . 1 H8G2 H 0.0365 0.1207 0.2604 0.055 Uiso 0.50 1 calc PR . 1 C9G C 0.09326(17) 0.19089(15) 0.1569(4) 0.034(4) Uiso 0.50 1 d PG . 1 H9G H 0.0697 0.1857 0.1442 0.041 Uiso 0.50 1 calc PR . 1 C10G C 0.1207(2) 0.22311(15) 0.1201(4) 0.050(5) Uiso 0.50 1 d PG . 1 H10M H 0.1185 0.2436 0.1291 0.060 Uiso 0.50 1 calc PR . 1 H10N H 0.1444 0.2284 0.1304 0.060 Uiso 0.50 1 calc PR . 1 C11G C 0.1135(2) 0.2138(2) 0.0579(4) 0.074(7) Uiso 0.50 1 d PG . 1 H11K H 0.0905 0.2106 0.0477 0.089 Uiso 0.50 1 calc PR . 1 H11L H 0.1126 0.1915 0.0511 0.089 Uiso 0.50 1 calc PR . 1 C12G C 0.1425(3) 0.2430(3) 0.0134(3) 0.124(10) Uiso 0.50 1 d PG . 1 C13G C 0.1391(3) 0.2721(3) 0.0091(3) 0.178(15) Uiso 0.50 1 d PG . 1 H13G H 0.1194 0.2719 0.0257 0.213 Uiso 0.50 1 calc PR . 1 C14G C 0.1645(3) 0.3016(4) -0.0195(4) 0.198(17) Uiso 0.50 1 d PG . 1 H14G H 0.1622 0.3215 -0.0224 0.237 Uiso 0.50 1 calc PR . 1 C15G C 0.1933(3) 0.3019(4) -0.0438(4) 0.110(9) Uiso 0.50 1 d PG . 1 H15G H 0.2107 0.3220 -0.0633 0.132 Uiso 0.50 1 calc PR . 1 C16G C 0.1967(3) 0.2728(4) -0.0395(3) 0.148(13) Uiso 0.50 1 d PG . 1 H16G H 0.2164 0.2730 -0.0561 0.178 Uiso 0.50 1 calc PR . 1 C17G C 0.1713(3) 0.2433(4) -0.0109(3) 0.123(10) Uiso 0.50 1 d PG . 1 H17G H 0.1736 0.2234 -0.0080 0.147 Uiso 0.50 1 calc PR . 1 C1H C 0.09772(17) 0.19954(16) 0.2273(3) 0.035(4) Uiso 0.50 1 d PG . 1 C2H C 0.06694(16) 0.18363(19) 0.2591(3) 0.055(6) Uiso 0.50 1 d PG . 1 C3H C 0.06942(16) 0.19021(19) 0.3243(3) 0.035(4) Uiso 0.50 1 d PG . 1 C4H C 0.10043(16) 0.21285(17) 0.3502(3) 0.041(5) Uiso 0.50 1 d PG . 1 C5H C 0.12944(15) 0.22841(16) 0.3147(3) 0.037(5) Uiso 0.50 1 d PG . 1 C6H C 0.12770(15) 0.22167(15) 0.2566(3) 0.045(5) Uiso 0.50 1 d PG . 1 H6H H 0.1484 0.2328 0.2336 0.054 Uiso 0.50 1 calc PR . 1 C7H C 0.03507(17) 0.1724(3) 0.3601(4) 0.054(5) Uiso 0.50 1 d PG . 1 C8H C 0.1123(2) 0.2051(2) 0.4521(3) 0.039(5) Uiso 0.50 1 d PG . 1 H8H1 H 0.1054 0.1817 0.4370 0.046 Uiso 0.50 1 calc PR . 1 H8H2 H 0.1006 0.2022 0.4915 0.046 Uiso 0.50 1 calc PR . 1 C9H C 0.16444(17) 0.2528(2) 0.3450(3) 0.040(5) Uiso 0.50 1 d PG . 1 H9H H 0.1603 0.2639 0.3807 0.047 Uiso 0.50 1 calc PR . 1 C10H C 0.18707(17) 0.2800(2) 0.3018(3) 0.059(6) Uiso 0.50 1 d PG . 1 H10O H 0.1987 0.2710 0.2754 0.071 Uiso 0.50 1 calc PR . 1 H10P H 0.1728 0.2860 0.2758 0.071 Uiso 0.50 1 calc PR . 1 C11H C 0.2068(2) 0.3035(2) 0.3251(4) 0.178(15) Uiso 0.50 1 d PG . 1 H11M H 0.2186 0.2962 0.3544 0.214 Uiso 0.50 1 calc PR . 1 H11N H 0.1944 0.3125 0.3491 0.214 Uiso 0.50 1 calc PR . 1 C12H C 0.2387(7) 0.3380(5) 0.2839(8) 0.192(16) Uiso 0.50 1 d PG . 1 C13H C 0.2323(5) 0.3625(5) 0.2579(10) 0.123(10) Uiso 0.50 1 d PG . 1 H13H H 0.2124 0.3636 0.2691 0.147 Uiso 0.50 1 calc PR . 1 C14H C 0.2551(6) 0.3855(4) 0.2154(8) 0.117(10) Uiso 0.50 1 d PG . 1 H14H H 0.2508 0.4022 0.1975 0.140 Uiso 0.50 1 calc PR . 1 C15H C 0.2842(6) 0.3839(4) 0.1989(10) 0.201(17) Uiso 0.50 1 d PG . 1 H15H H 0.2998 0.3996 0.1698 0.241 Uiso 0.50 1 calc PR . 1 C16H C 0.2906(4) 0.3594(6) 0.2249(13) 0.26(2) Uiso 0.50 1 d PG . 1 H16H H 0.3105 0.3583 0.2137 0.312 Uiso 0.50 1 calc PR . 1 C17H C 0.2678(7) 0.3364(5) 0.2675(10) 0.23(2) Uiso 0.50 1 d PG . 1 H17H H 0.2722 0.3196 0.2853 0.275 Uiso 0.50 1 calc PR . 1 C11I C 0.1945(15) 0.1442(8) 0.052(2) 0.057(18) Uiso 0.15 1 d PG . 3 C12I C 0.2296(4) 0.1759(3) 0.0094(5) 0.14(2) Uiso 0.25 1 d PG . 3 C13I C 0.2619(4) 0.2045(3) 0.0197(6) 0.16(3) Uiso 0.25 1 d PG . 3 H13I H 0.2699 0.2113 0.0599 0.190 Uiso 0.25 1 calc PR . 3 C14I C 0.2824(4) 0.2234(3) -0.0289(6) 0.150 Uiso 0.25 1 d PG . 3 H14I H 0.3044 0.2430 -0.0219 0.180 Uiso 0.25 1 calc PR . 3 C15I C 0.2706(5) 0.2135(3) -0.0878(6) 0.16(3) Uiso 0.25 1 d PG . 3 H15I H 0.2846 0.2264 -0.1210 0.191 Uiso 0.25 1 calc PR . 3 C16I C 0.2383(5) 0.1848(3) -0.0980(5) 0.24(4) Uiso 0.25 1 d PG . 3 H16I H 0.2303 0.1781 -0.1383 0.284 Uiso 0.25 1 calc PR . 3 C17I C 0.2179(5) 0.1660(3) -0.0494(5) 0.20(3) Uiso 0.25 1 d PG . 3 H17I H 0.1958 0.1464 -0.0564 0.235 Uiso 0.25 1 calc PR . 3 C1S C 0.11733(16) 0.13822(16) 0.3138(3) 0.061(3) Uiso 1 1 d G . 5 C2S C 0.09185(17) 0.10855(17) 0.3539(3) 0.116(5) Uiso 1 1 d G . 5 C3S C 0.07949(19) 0.09245(19) 0.4054(3) 0.171(15) Uiso 0.50 1 d PG . . C4S C 0.0637(2) 0.07932(19) 0.3535(4) 0.197(17) Uiso 0.50 1 d PG . . C10S C 0.2400(2) 0.27294(19) 0.1611(4) 0.079(7) Uiso 0.50 1 d PG . -1 C11S C 0.2590(3) 0.30144(19) 0.1987(4) 0.081(7) Uiso 0.50 1 d PG . -1 C12S C 0.2249(2) 0.26687(19) 0.1399(4) 0.081(7) Uiso 0.50 1 d PG . -1 C13S C 0.2127(3) 0.2949(2) 0.1266(5) 0.133(11) Uiso 0.50 1 d PG . -1 C14S C 0.2518(2) 0.2741(2) 0.1045(4) 0.142(6) Uiso 1 1 d G . -1 O17S O 0.1096(2) 0.0797(3) 0.5183(4) 0.097(10) Uiso 0.25 1 d PG . 3 O18S O 0.0647(3) 0.0754(3) 0.6388(4) 0.106(11) Uiso 0.25 1 d PG A 3 O19S O 0.0407(4) 0.0469(4) 0.6856(4) 0.117(12) Uiso 0.25 1 d PG A 3 O16S O 0.0608(3) 0.1131(2) 0.5216(4) 0.174(18) Uiso 0.25 1 d PG . 3 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 0.0318(7) 0.0318(7) 0.0428(11) 0.000 0.000 0.0159(4) Zn2 0.0646(9) 0.0646(9) 0.0382(12) 0.000 0.000 0.0323(5) Zn3 0.0442(7) 0.0475(8) 0.0516(7) 0.0065(6) 0.0024(6) 0.0289(6) Zn4 0.0544(9) 0.0618(9) 0.0719(9) 0.0069(7) 0.0003(7) 0.0239(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 Zn1 O1 1.889(17) . ? Zn1 O2C 1.948(12) . ? Zn1 O2C 1.948(12) 3 ? Zn1 O2C 1.948(12) 2 ? Zn1 O2G 1.976(12) 2 ? Zn1 O2G 1.976(12) 3 ? Zn1 O2G 1.976(12) . ? Zn2 O2 1.7702(19) . ? Zn2 O1G 1.932(12) . ? Zn2 O1G 1.932(12) 2 ? Zn2 O1G 1.932(12) 3 ? Zn2 O1C 1.998(13) . ? Zn2 O1C 1.998(13) 3 ? Zn2 O1C 1.998(13) 2 ? Zn3 O2A 1.875(13) . ? Zn3 O2B 1.903(12) 12_556 ? Zn3 O2H 1.934(12) 11_556 ? Zn3 O3 1.919(12) . ? Zn3 O2D 1.950(15) 11_556 ? Zn3 O2E 2.036(12) . ? Zn3 O2F 2.049(13) 12_556 ? Zn3 O16S 2.407(13) . ? Zn3 O18S 2.449(9) . ? Zn4 O1A 1.910(13) . ? Zn4 O1D 1.912(14) 11_556 ? Zn4 O4 1.959(17) . ? Zn4 O1H 1.965(13) 11_556 ? Zn4 O1F 1.963(13) 12_556 ? Zn4 O1E 1.999(12) . ? Zn4 O1B 1.996(13) 12_556 ? O2 Zn2 1.7702(19) 10 ? O1A C7A 1.31(2) . ? O1A O1B 1.804(18) 12_556 ? O2A C7A 1.21(2) . ? O03A C2A 1.38(2) . ? O03A C8D 1.506(16) . ? O4A C8A 1.425(19) . ? O4A C4A 1.45(2) . ? O1B C7B 1.277(15) . ? O1B O1A 1.804(18) 11_556 ? O1B Zn4 1.996(13) 11_556 ? O2B C7B 1.223(14) . ? O2B Zn3 1.903(12) 11_556 ? O3B C2B 1.378(12) . ? O3B C8A 1.41(2) . ? O4B C4B 1.394(12) . ? O4B C8B 1.433(13) . ? O1C C7C 1.249(14) . ? O2C C7C 1.234(13) . ? O3C C2C 1.389(13) . ? O3C C8B 1.452(15) . ? O4C C4C 1.369(13) . ? O4C C8C 1.400(13) . ? O1D C7D 1.239(15) . ? O1D Zn4 1.912(14) 12_556 ? O2D C7D 1.191(16) . ? O2D Zn3 1.950(15) 12_556 ? O3D C8C 1.436(15) . ? O3D C2D 1.451(14) . ? O4D C8D 1.356(13) . ? O4D C4D 1.397(12) . ? O1E C7E 1.262(14) . ? O2E C7E 1.242(14) . ? O3E C2E 1.401(13) . ? O3E C8H 1.427(14) . ? O4E C8E 1.423(14) . ? O4E C4E 1.460(13) . ? O1F C7F 1.297(15) . ? O1F Zn4 1.963(13) 11_556 ? O2F C7F 1.171(14) . ? O2F Zn3 2.049(13) 11_556 ? O3F C2F 1.381(12) . ? O3F C8E 1.433(14) . ? O4F C4F 1.416(12) . ? O4F C8F 1.426(15) . ? O1G C7G 1.258(14) . ? O2G C7G 1.206(14) . ? O3G C8F 1.379(14) . ? O3G C2G 1.428(12) . ? O4G C4G 1.410(12) . ? O4G C8G 1.473(14) . ? O1H C7H 1.269(15) . ? O1H Zn4 1.965(13) 12_556 ? O2H C7H 1.246(14) . ? O2H Zn3 1.934(12) 12_556 ? O3H C2H 1.321(12) . ? O3H C8G 1.459(14) . ? O4H C8H 1.282(15) . ? O4H C4H 1.459(13) . ? O5S C3S 1.16(3) . ? O5S C2S 1.42(3) . ? O6S C4S 1.11(2) . ? O6S C2S 1.52(2) . ? O7S C4S 1.28(3) . ? O7S C2S 1.51(3) . ? O8S C3S 1.31(3) . ? O8S C2S 1.43(3) . ? O9S C12S 1.208(8) . ? O9S C10S 1.363(9) . ? C1A C6A 1.33(2) . ? C1A C2A 1.43(2) . ? C1A C9D 1.586(19) . ? C2A C3A 1.38(2) . ? C3A C4A 1.36(2) . ? C3A C7A 1.52(2) . ? C4A C5A 1.33(3) . ? C5A C6A 1.38(2) . ? C5A C9A 1.50(2) . ? C9A C10A 1.53(2) . ? C9A C1B 1.571(19) . ? C10A C18A 1.15(2) . ? C11A C10E 1.325(17) . ? C11A C12E 1.572(17) . ? C12A C13A 1.3900 . ? C12A C17A 1.3900 . ? C12A C18A 1.7785 . ? C13A C14A 1.3900 . ? C14A C15A 1.3900 . ? C15A C16A 1.3900 . ? C16A C17A 1.3900 . ? C1B C6B 1.3750 . ? C1B C2B 1.4157 . ? C2B C3B 1.3458 . ? C3B C4B 1.3938 . ? C3B C7B 1.4962 . ? C4B C5B 1.3729 . ? C5B C6B 1.3631 . ? C5B C9B 1.5394 . ? C9B C1C 1.526(10) . ? C9B C10B 1.6171 . ? C10B C11B 1.4481 . ? C11B C12B 1.611(12) . ? C12B C13B 1.3900 . ? C12B C17B 1.3900 . ? C13B C14B 1.3900 . ? C14B C15B 1.3900 . ? C15B C16B 1.3900 . ? C16B C17B 1.3900 . ? C1C C6C 1.3152 . ? C1C C2C 1.4112 . ? C2C C3C 1.3490 . ? C3C C4C 1.3627 . ? C3C C7C 1.5586 . ? C4C C5C 1.4632 . ? C5C C6C 1.3957 . ? C5C C9C 1.4733 . ? C9C C1D 1.512(9) . ? C9C C10C 1.5172 . ? C10C C11C 1.5160 . ? C11C C12C 1.474(11) . ? C12C C13C 1.3900 . ? C12C C17C 1.3900 . ? C13C C14C 1.3900 . ? C14C C15C 1.3900 . ? C15C C16C 1.3900 . ? C16C C17C 1.3900 . ? C1D C2D 1.3702 . ? C1D C6D 1.4713 . ? C2D C3D 1.4095 . ? C3D C4D 1.3343 . ? C3D C7D 1.5834 . ? C4D C5D 1.3623 . ? C5D C6D 1.3853 . ? C5D C9D 1.5330 . ? C9D C10D 1.5948 . ? C10D C11D 1.4113 . ? C11D C12D 1.544(11) . ? C12D C13D 1.3900 . ? C12D C17D 1.3900 . ? C13D C14D 1.3900 . ? C14D C15D 1.3900 . ? C15D C16D 1.3900 . ? C16D C17D 1.3900 . ? C1E C6E 1.3035 . ? C1E C2E 1.3513 . ? C1E C9H 1.606(10) . ? C2E C3E 1.3772 . ? C3E C4E 1.3231 . ? C3E C7E 1.6080 . ? C4E C5E 1.3946 . ? C5E C6E 1.4140 . ? C5E C9E 1.5338 . ? C9E C1F 1.574(11) . ? C9E C10E 1.5777 . ? C12E C13E 1.3900 . ? C12E C17E 1.3900 . ? C13E C14E 1.3900 . ? C14E C15E 1.3900 . ? C15E C16E 1.3900 . ? C16E C17E 1.3900 . ? C1F C6F 1.3244 . ? C1F C2F 1.4222 . ? C2F C3F 1.3226 . ? C3F C4F 1.4377 . ? C3F C7F 1.5039 . ? C4F C5F 1.3394 . ? C5F C6F 1.3270 . ? C5F C9F 1.5771 . ? C9F C1G 1.525(10) . ? C9F C10F 1.6389 . ? C10F C11F 1.3816 . ? C11F C12F 1.572(12) . ? C12F C13F 1.3900 . ? C12F C17F 1.3900 . ? C13F C14F 1.3900 . ? C14F C15F 1.3900 . ? C15F C16F 1.3900 . ? C16F C17F 1.3900 . ? C1G C2G 1.3424 . ? C1G C6G 1.3701 . ? C2G C3G 1.3734 . ? C3G C4G 1.3937 . ? C3G C7G 1.5323 . ? C4G C5G 1.3660 . ? C5G C6G 1.4441 . ? C5G C9G 1.5268 . ? C9G C10G 1.5754 . ? C9G C1H 1.592(10) . ? C10G C11G 1.4251 . ? C11G C12G 1.635(11) . ? C12G C13G 1.3900 . ? C12G C17G 1.3900 . ? C13G C14G 1.3900 . ? C14G C15G 1.3900 . ? C15G C16G 1.3900 . ? C16G C17G 1.3900 . ? C1H C6H 1.3682 . ? C1H C2H 1.3851 . ? C2H C3H 1.4635 . ? C3H C4H 1.3696 . ? C3H C7H 1.5502 . ? C4H C5H 1.3719 . ? C5H C6H 1.3131 . ? C5H C9H 1.5443 . ? C9H C10H 1.4791 . ? C10H C11H 1.1047 . ? C11H C12H 1.75(2) . ? C12H C13H 1.3900 . ? C12H C17H 1.3900 . ? C13H C14H 1.3900 . ? C14H C15H 1.3900 . ? C15H C16H 1.3900 . ? C16H C17H 1.3900 . ? C11I C12I 1.77(6) . ? C12I C13I 1.3900 . ? C12I C17I 1.3900 . ? C13I C14I 1.3900 . ? C14I C15I 1.3900 . ? C15I C16I 1.3900 . ? C16I C17I 1.3900 . ? C1S C2S 1.5276 . ? C2S C4S 1.2858 . ? C2S C3S 1.3122 . ? C3S C4S 1.3218 . ? C10S C14S 1.3473 . ? C10S C11S 1.3993 . ? C12S C14S 1.3338 . ? C12S C13S 1.6238 . ? O17S O16S 1.58(2) 11_556 ? O18S O19S 1.5743 . ? O16S O17S 1.582(19) 12_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 O1 Zn1 O2C 105.2(3) . . ? O1 Zn1 O2C 105.2(3) . 3 ? O2C Zn1 O2C 113.4(3) . 3 ? O1 Zn1 O2C 105.2(3) . 2 ? O2C Zn1 O2C 113.4(3) . 2 ? O2C Zn1 O2C 113.4(3) 3 2 ? O1 Zn1 O2G 107.3(4) . 2 ? O2C Zn1 O2G 130.2(4) . 2 ? O2C Zn1 O2G 93.1(4) 3 2 ? O2C Zn1 O2G 20.9(4) 2 2 ? O1 Zn1 O2G 107.3(4) . 3 ? O2C Zn1 O2G 93.1(4) . 3 ? O2C Zn1 O2G 20.9(4) 3 3 ? O2C Zn1 O2G 130.2(4) 2 3 ? O2G Zn1 O2G 111.5(3) 2 3 ? O1 Zn1 O2G 107.3(4) . . ? O2C Zn1 O2G 20.9(4) . . ? O2C Zn1 O2G 130.2(4) 3 . ? O2C Zn1 O2G 93.1(4) 2 . ? O2G Zn1 O2G 111.5(3) 2 . ? O2G Zn1 O2G 111.5(3) 3 . ? O2 Zn2 O1G 113.3(3) . . ? O2 Zn2 O1G 113.3(3) . 2 ? O1G Zn2 O1G 105.4(4) . 2 ? O2 Zn2 O1G 113.3(3) . 3 ? O1G Zn2 O1G 105.4(4) . 3 ? O1G Zn2 O1G 105.4(4) 2 3 ? O2 Zn2 O1C 113.4(4) . . ? O1G Zn2 O1C 46.8(5) . . ? O1G Zn2 O1C 132.6(5) 2 . ? O1G Zn2 O1C 62.5(5) 3 . ? O2 Zn2 O1C 113.4(4) . 3 ? O1G Zn2 O1C 132.6(5) . 3 ? O1G Zn2 O1C 62.5(5) 2 3 ? O1G Zn2 O1C 46.8(5) 3 3 ? O1C Zn2 O1C 105.3(4) . 3 ? O2 Zn2 O1C 113.4(4) . 2 ? O1G Zn2 O1C 62.5(5) . 2 ? O1G Zn2 O1C 46.8(5) 2 2 ? O1G Zn2 O1C 132.6(5) 3 2 ? O1C Zn2 O1C 105.3(4) . 2 ? O1C Zn2 O1C 105.3(4) 3 2 ? O2A Zn3 O2B 91.0(6) . 12_556 ? O2A Zn3 O2H 116.9(6) . 11_556 ? O2B Zn3 O2H 129.1(6) 12_556 11_556 ? O2A Zn3 O3 107.4(5) . . ? O2B Zn3 O3 104.8(5) 12_556 . ? O2H Zn3 O3 105.6(5) 11_556 . ? O2A Zn3 O2D 129.3(7) . 11_556 ? O2B Zn3 O2D 112.9(7) 12_556 11_556 ? O2H Zn3 O2D 17.3(5) 11_556 11_556 ? O3 Zn3 O2D 108.4(6) . 11_556 ? O2A Zn3 O2E 21.8(4) . . ? O2B Zn3 O2E 111.5(5) 12_556 . ? O2H Zn3 O2E 96.8(5) 11_556 . ? O3 Zn3 O2E 107.6(5) . . ? O2D Zn3 O2E 111.3(6) 11_556 . ? O2A Zn3 O2F 110.3(6) . 12_556 ? O2B Zn3 O2F 22.1(4) 12_556 12_556 ? O2H Zn3 O2F 108.6(6) 11_556 12_556 ? O3 Zn3 O2F 107.6(5) . 12_556 ? O2D Zn3 O2F 91.7(6) 11_556 12_556 ? O2E Zn3 O2F 128.4(5) . 12_556 ? O2A Zn3 O16S 71.6(5) . . ? O2B Zn3 O16S 72.4(5) 12_556 . ? O2H Zn3 O16S 153.9(4) 11_556 . ? O3 Zn3 O16S 49.5(4) . . ? O2D Zn3 O16S 156.7(5) 11_556 . ? O2E Zn3 O16S 85.9(4) . . ? O2F Zn3 O16S 89.3(4) 12_556 . ? O2A Zn3 O18S 151.9(5) . . ? O2B Zn3 O18S 84.6(5) 12_556 . ? O2H Zn3 O18S 86.5(5) 11_556 . ? O3 Zn3 O18S 48.0(4) . . ? O2D Zn3 O18S 77.4(6) 11_556 . ? O2E Zn3 O18S 154.9(4) . . ? O2F Zn3 O18S 72.9(5) 12_556 . ? O16S Zn3 O18S 80.7(4) . . ? O1A Zn4 O1D 130.5(6) . 11_556 ? O1A Zn4 O4 111.3(6) . . ? O1D Zn4 O4 115.5(7) 11_556 . ? O1A Zn4 O1H 105.3(6) . 11_556 ? O1D Zn4 O1H 45.2(5) 11_556 11_556 ? O4 Zn4 O1H 107.9(6) . 11_556 ? O1A Zn4 O1F 105.4(6) . 12_556 ? O1D Zn4 O1F 62.7(6) 11_556 12_556 ? O4 Zn4 O1F 121.1(6) . 12_556 ? O1H Zn4 O1F 104.7(5) 11_556 12_556 ? O1A Zn4 O1E 48.9(5) . . ? O1D Zn4 O1E 105.1(5) 11_556 . ? O4 Zn4 O1E 101.5(6) . . ? O1H Zn4 O1E 62.7(5) 11_556 . ? O1F Zn4 O1E 137.1(5) 12_556 . ? O1A Zn4 O1B 55.0(5) . 12_556 ? O1D Zn4 O1B 108.6(6) 11_556 12_556 ? O4 Zn4 O1B 122.1(6) . 12_556 ? O1H Zn4 O1B 129.9(5) 11_556 12_556 ? O1F Zn4 O1B 53.3(5) 12_556 12_556 ? O1E Zn4 O1B 101.3(5) . 12_556 ? Zn2 O2 Zn2 180.0 . 10 ? C7A O1A O1B 123.0(13) . 12_556 ? C7A O1A Zn4 134.5(13) . . ? O1B O1A Zn4 64.9(6) 12_556 . ? C7A O2A Zn3 132.7(13) . . ? C2A O03A C8D 118.0(12) . . ? C8A O4A C4A 117.8(14) . . ? C7B O1B O1A 128.5(10) . 11_556 ? C7B O1B Zn4 133.4(9) . 11_556 ? O1A O1B Zn4 60.1(6) 11_556 11_556 ? C7B O2B Zn3 127.1(9) . 11_556 ? C2B O3B C8A 119.8(11) . . ? C4B O4B C8B 118.0(9) . . ? C7C O1C Zn2 134.1(9) . . ? C7C O2C Zn1 127.4(9) . . ? C2C O3C C8B 116.3(9) . . ? C4C O4C C8C 115.9(9) . . ? C7D O1D Zn4 138.9(10) . 12_556 ? C7D O2D Zn3 133.7(12) . 12_556 ? C8C O3D C2D 116.6(9) . . ? C8D O4D C4D 117.2(10) . . ? C7E O1E Zn4 132.8(9) . . ? C7E O2E Zn3 129.4(8) . . ? C2E O3E C8H 118.8(10) . . ? C8E O4E C4E 119.8(9) . . ? C7F O1F Zn4 132.8(9) . 11_556 ? C7F O2F Zn3 128.4(10) . 11_556 ? C2F O3F C8E 119.3(9) . . ? C4F O4F C8F 118.9(9) . . ? C7G O1G Zn2 134.6(9) . . ? C7G O2G Zn1 129.3(9) . . ? C8F O3G C2G 115.7(9) . . ? C4G O4G C8G 117.3(9) . . ? C7H O1H Zn4 133.4(9) . 12_556 ? C7H O2H Zn3 128.5(9) . 12_556 ? C2H O3H C8G 115.7(9) . . ? C8H O4H C4H 120.2(10) . . ? C3S O5S C2S 60.3(13) . . ? C4S O6S C2S 56.0(10) . . ? C4S O7S C2S 54.2(11) . . ? C3S O8S C2S 57.0(12) . . ? C12S O9S C10S 33.4(2) . . ? C6A C1A C2A 122.4(16) . . ? C6A C1A C9D 121.7(14) . . ? C2A C1A C9D 115.8(13) . . ? C3A C2A O03A 121.1(17) . . ? C3A C2A C1A 115.7(16) . . ? O03A C2A C1A 123.2(16) . . ? C4A C3A C2A 119.6(18) . . ? C4A C3A C7A 117.8(18) . . ? C2A C3A C7A 122.6(16) . . ? C5A C4A C3A 124.2(19) . . ? C5A C4A O4A 122.4(18) . . ? C3A C4A O4A 113(2) . . ? C4A C5A C6A 117.9(17) . . ? C4A C5A C9A 118.1(16) . . ? C6A C5A C9A 124.0(16) . . ? C1A C6A C5A 119.9(18) . . ? O2A C7A O1A 120.5(17) . . ? O2A C7A C3A 123.2(17) . . ? O1A C7A C3A 115.8(16) . . ? O4A C8A O3B 112.2(16) . . ? C5A C9A C10A 109.8(15) . . ? C5A C9A C1B 109.1(14) . . ? C10A C9A C1B 113.8(14) . . ? C18A C10A C9A 117.3(17) . . ? C10E C11A C12E 103.8(10) . . ? C13A C12A C17A 120.0 . . ? C13A C12A C18A 91.9 . . ? C17A C12A C18A 145.1 . . ? C12A C13A C14A 120.0 . . ? C15A C14A C13A 120.0 . . ? C14A C15A C16A 120.0 . . ? C17A C16A C15A 120.0 . . ? C16A C17A C12A 120.0 . . ? C10A C18A C12A 114.3(10) . . ? C6B C1B C2B 123.4 . . ? C6B C1B C9A 118.4(8) . . ? C2B C1B C9A 118.2(8) . . ? C3B C2B O3B 118.6(6) . . ? C3B C2B C1B 118.9 . . ? O3B C2B C1B 122.5(6) . . ? C2B C3B C4B 118.9 . . ? C2B C3B C7B 124.4 . . ? C4B C3B C7B 116.8 . . ? C5B C4B O4B 124.4(6) . . ? C5B C4B C3B 120.4 . . ? O4B C4B C3B 115.2(6) . . ? C6B C5B C4B 123.0 . . ? C6B C5B C9B 124.1 . . ? C4B C5B C9B 112.7 . . ? C5B C6B C1B 115.4 . . ? O2B C7B O1B 125.9(10) . . ? O2B C7B C3B 119.5(7) . . ? O1B C7B C3B 114.6(7) . . ? O4B C8B O3C 110.4(9) . . ? C1C C9B C5B 113.5(4) . . ? C1C C9B C10B 108.9(4) . . ? C5B C9B C10B 109.7 . . ? C11B C10B C9B 109.1 . . ? C10B C11B C12B 113.9(6) . . ? C13B C12B C17B 120.0 . . ? C13B C12B C11B 125.7(6) . . ? C17B C12B C11B 114.1(6) . . ? C14B C13B C12B 120.0 . . ? C13B C14B C15B 120.0 . . ? C14B C15B C16B 120.0 . . ? C17B C16B C15B 120.0 . . ? C16B C17B C12B 120.0 . . ? C6C C1C C2C 121.1 . . ? C6C C1C C9B 122.8(4) . . ? C2C C1C C9B 115.8(4) . . ? C3C C2C O3C 119.4(7) . . ? C3C C2C C1C 118.2 . . ? O3C C2C C1C 122.1(7) . . ? C2C C3C C4C 121.7 . . ? C2C C3C C7C 121.7 . . ? C4C C3C C7C 115.7 . . ? O4C C4C C3C 121.4(6) . . ? O4C C4C C5C 118.1(6) . . ? C3C C4C C5C 120.4 . . ? C6C C5C C4C 114.3 . . ? C6C C5C C9C 126.2 . . ? C4C C5C C9C 119.3 . . ? C1C C6C C5C 123.8 . . ? O2C C7C O1C 129.8(9) . . ? O2C C7C C3C 117.5(7) . . ? O1C C7C C3C 112.6(7) . . ? O4C C8C O3D 108.3(9) . . ? C5C C9C C1D 111.2(4) . . ? C5C C9C C10C 114.6 . . ? C1D C9C C10C 108.3(4) . . ? C11C C10C C9C 108.9 . . ? C12C C11C C10C 103.3(6) . . ? C13C C12C C17C 120.0 . . ? C13C C12C C11C 114.8(5) . . ? C17C C12C C11C 124.9(5) . . ? C12C C13C C14C 120.0 . . ? C13C C14C C15C 120.0 . . ? C16C C15C C14C 120.0 . . ? C17C C16C C15C 120.0 . . ? C16C C17C C12C 120.0 . . ? C2D C1D C6D 118.0 . . ? C2D C1D C9C 119.6(4) . . ? C6D C1D C9C 121.6(4) . . ? C1D C2D C3D 119.1 . . ? C1D C2D O3D 125.3(6) . . ? C3D C2D O3D 115.6(6) . . ? C4D C3D C2D 123.3 . . ? C4D C3D C7D 116.0 . . ? C2D C3D C7D 120.6 . . ? C3D C4D C5D 119.0 . . ? C3D C4D O4D 120.9(6) . . ? C5D C4D O4D 120.2(6) . . ? C4D C5D C6D 122.3 . . ? C4D C5D C9D 119.0 . . ? C6D C5D C9D 118.6 . . ? C5D C6D C1D 118.1 . . ? O2D C7D O1D 123.7(11) . . ? O2D C7D C3D 118.6(9) . . ? O1D C7D C3D 116.9(7) . . ? O4D C8D O03A 109.7(9) . . ? C5D C9D C1A 106.4(7) . . ? C5D C9D C10D 115.9 . . ? C1A C9D C10D 110.3(7) . . ? C11D C10D C9D 109.0 . . ? C10D C11D C12D 102.5(5) . . ? C13D C12D C17D 120.0 . . ? C13D C12D C11D 114.0(5) . . ? C17D C12D C11D 125.2(5) . . ? C14D C13D C12D 120.0 . . ? C13D C14D C15D 120.0 . . ? C14D C15D C16D 120.0 . . ? C15D C16D C17D 120.0 . . ? C16D C17D C12D 120.0 . . ? C6E C1E C2E 123.5 . . ? C6E C1E C9H 122.9(3) . . ? C2E C1E C9H 113.4(3) . . ? C1E C2E C3E 117.8 . . ? C1E C2E O3E 127.4(6) . . ? C3E C2E O3E 114.8(6) . . ? C4E C3E C2E 121.1 . . ? C4E C3E C7E 119.8 . . ? C2E C3E C7E 119.1 . . ? C3E C4E C5E 121.0 . . ? C3E C4E O4E 119.6(6) . . ? C5E C4E O4E 119.1(6) . . ? C4E C5E C6E 116.7 . . ? C4E C5E C9E 121.7 . . ? C6E C5E C9E 121.6 . . ? C1E C6E C5E 119.8 . . ? O2E C7E O1E 128.3(9) . . ? O2E C7E C3E 114.2(7) . . ? O1E C7E C3E 116.7(7) . . ? O4E C8E O3F 110.5(9) . . ? C5E C9E C1F 104.6(4) . . ? C5E C9E C10E 113.3 . . ? C1F C9E C10E 113.0(4) . . ? C11A C10E C9E 109.7(7) . . ? C13E C12E C17E 120.0 . . ? C13E C12E C11A 112.6(6) . . ? C17E C12E C11A 127.1(6) . . ? C12E C13E C14E 120.0 . . ? C15E C14E C13E 120.0 . . ? C16E C15E C14E 120.0 . . ? C15E C16E C17E 120.0 . . ? C16E C17E C12E 120.0 . . ? C6F C1F C2F 121.9 . . ? C6F C1F C9E 122.0(4) . . ? C2F C1F C9E 115.3(4) . . ? C3F C2F O3F 116.2(6) . . ? C3F C2F C1F 120.7 . . ? O3F C2F C1F 123.0(6) . . ? C2F C3F C4F 117.3 . . ? C2F C3F C7F 121.5 . . ? C4F C3F C7F 121.2 . . ? C5F C4F O4F 128.3(6) . . ? C5F C4F C3F 117.0 . . ? O4F C4F C3F 114.6(6) . . ? C6F C5F C4F 127.1 . . ? C6F C5F C9F 121.4 . . ? C4F C5F C9F 111.5 . . ? C1F C6F C5F 115.5 . . ? O2F C7F O1F 129.1(10) . . ? O2F C7F C3F 115.5(8) . . ? O1F C7F C3F 114.7(7) . . ? O3G C8F O4F 115.7(9) . . ? C1G C9F C5F 112.3(4) . . ? C1G C9F C10F 109.6(4) . . ? C5F C9F C10F 111.4 . . ? C11F C10F C9F 110.9 . . ? C10F C11F C12F 119.3(6) . . ? C13F C12F C17F 120.0 . . ? C13F C12F C11F 128.5(6) . . ? C17F C12F C11F 109.1(6) . . ? C14F C13F C12F 120.0 . . ? C13F C14F C15F 120.0 . . ? C16F C15F C14F 120.0 . . ? C17F C16F C15F 120.0 . . ? C16F C17F C12F 120.0 . . ? C2G C1G C6G 119.6 . . ? C2G C1G C9F 118.5(4) . . ? C6G C1G C9F 121.2(4) . . ? C1G C2G C3G 124.5 . . ? C1G C2G O3G 120.9(6) . . ? C3G C2G O3G 114.3(6) . . ? C2G C3G C4G 116.7 . . ? C2G C3G C7G 118.8 . . ? C4G C3G C7G 124.4 . . ? C5G C4G C3G 121.2 . . ? C5G C4G O4G 124.2(6) . . ? C3G C4G O4G 114.6(6) . . ? C4G C5G C6G 119.4 . . ? C4G C5G C9G 119.5 . . ? C6G C5G C9G 120.9 . . ? C1G C6G C5G 118.2 . . ? O2G C7G O1G 126.8(9) . . ? O2G C7G C3G 115.0(7) . . ? O1G C7G C3G 118.1(7) . . ? O3H C8G O4G 107.9(8) . . ? C5G C9G C10G 116.5 . . ? C5G C9G C1H 104.5(4) . . ? C10G C9G C1H 109.6(4) . . ? C11G C10G C9G 105.6 . . ? C10G C11G C12G 111.8(6) . . ? C13G C12G C17G 120.0 . . ? C13G C12G C11G 112.1(5) . . ? C17G C12G C11G 127.1(5) . . ? C12G C13G C14G 120.0 . . ? C15G C14G C13G 120.0 . . ? C16G C15G C14G 120.0 . . ? C15G C16G C17G 120.0 . . ? C16G C17G C12G 120.0 . . ? C6H C1H C2H 119.8 . . ? C6H C1H C9G 126.6(4) . . ? C2H C1H C9G 113.5(4) . . ? O3H C2H C1H 127.8(6) . . ? O3H C2H C3H 116.1(6) . . ? C1H C2H C3H 116.1 . . ? C4H C3H C2H 120.5 . . ? C4H C3H C7H 123.0 . . ? C2H C3H C7H 116.3 . . ? C3H C4H C5H 119.3 . . ? C3H C4H O4H 117.0(6) . . ? C5H C4H O4H 123.7(6) . . ? C6H C5H C4H 120.6 . . ? C6H C5H C9H 120.6 . . ? C4H C5H C9H 118.7 . . ? C5H C6H C1H 123.6 . . ? O2H C7H O1H 127.4(9) . . ? O2H C7H C3H 114.3(7) . . ? O1H C7H C3H 118.1(7) . . ? O4H C8H O3E 118.8(10) . . ? C10H C9H C5H 109.7 . . ? C10H C9H C1E 112.8(4) . . ? C5H C9H C1E 108.5(4) . . ? C11H C10H C9H 112.1 . . ? C10H C11H C12H 120.7(6) . . ? C13H C12H C17H 120.0 . . ? C13H C12H C11H 120.9(17) . . ? C17H C12H C11H 117.8(16) . . ? C12H C13H C14H 120.0 . . ? C15H C14H C13H 120.0 . . ? C14H C15H C16H 120.0 . . ? C15H C16H C17H 120.0 . . ? C16H C17H C12H 120.0 . . ? C13I C12I C17I 120.0 . . ? C13I C12I C11I 138.8(15) . . ? C17I C12I C11I 101.2(15) . . ? C12I C13I C14I 120.0 . . ? C13I C14I C15I 120.0 . . ? C16I C15I C14I 120.0 . . ? C15I C16I C17I 120.0 . . ? C16I C17I C12I 120.0 . . ? C4S C2S C3S 61.2 . . ? C4S C2S O8S 103.4(13) . . ? C3S C2S O8S 56.8(13) . . ? C4S C2S O5S 92.6(12) . . ? C3S C2S O5S 49.9(12) . . ? O8S C2S O5S 79.5(17) . . ? C4S C2S O7S 53.9(11) . . ? C3S C2S O7S 87.3(11) . . ? O8S C2S O7S 82.6(16) . . ? O5S C2S O7S 136.6(16) . . ? C4S C2S O6S 45.9(9) . . ? C3S C2S O6S 95.5(9) . . ? O8S C2S O6S 148.7(16) . . ? O5S C2S O6S 93.9(15) . . ? O7S C2S O6S 81.6(14) . . ? C4S C2S C1S 143.8 . . ? C3S C2S C1S 155.0 . . ? O8S C2S C1S 105.5(13) . . ? O5S C2S C1S 113.6(12) . . ? O7S C2S C1S 109.1(11) . . ? O6S C2S C1S 105.2(9) . . ? O5S C3S C2S 69.8(15) . . ? O5S C3S O8S 95(2) . . ? C2S C3S O8S 66.2(13) . . ? O5S C3S C4S 104.2(15) . . ? C2S C3S C4S 58.4 . . ? O8S C3S C4S 108.4(14) . . ? O6S C4S C2S 78.0(12) . . ? O6S C4S O7S 111.0(18) . . ? C2S C4S O7S 71.9(13) . . ? O6S C4S C3S 118.8(13) . . ? C2S C4S C3S 60.4 . . ? O7S C4S C3S 97.1(13) . . ? C14S C10S O9S 116.9(4) . . ? C14S C10S C11S 117.9 . . ? O9S C10S C11S 125.2(4) . . ? O9S C12S C14S 130.4(5) . . ? O9S C12S C13S 121.0(5) . . ? C14S C12S C13S 108.6 . . ? C12S C14S C10S 32.6 . . ? O19S O18S Zn3 167.1(2) . . ? O17S O16S Zn3 171.7(5) 12_556 . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 21.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.936 _refine_diff_density_min -0.432 _refine_diff_density_rms 0.106