Supplementary Material (ESI) for Dalton Transactions This journal is (C) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Florian Mertens' _publ_contact_author_email FLORIAN.MERTENS@CHEMIE.TU-FREIBERG.DE _publ_section_title ; Extra large pores generated by the combination of different inorganic units in a zinc hydroxide ethynylene diisophthalate MOF ; loop_ _publ_author_name 'Florian Mertens' 'Steffen Hausdorf' 'Wilhelm Seichter' 'Edwin Weber' # Attachment 'BAF_2a_rev.cif' data_mert7xnew _database_code_depnum_ccdc_archive 'CCDC 670433' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C150 H166 N12 O56 Zn12' _chemical_formula_sum 'C150 H166 N12 O56 Zn12' _chemical_formula_weight 3817.39 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 orthorhombic _symmetry_space_group_name_H-M 'P c a 21' _symmetry_space_group_name_Hall 'P 2c -2ac' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _cell_length_a 27.4099(6) _cell_length_b 45.3338(8) _cell_length_c 20.1308(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 25014.4(9) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 9416 _cell_measurement_theta_min 2.54 _cell_measurement_theta_max 2358 _exptl_crystal_description octahedral _exptl_crystal_colour colourless _exptl_crystal_size_max 0.56 _exptl_crystal_size_mid 0.48 _exptl_crystal_size_min 0.45 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.014 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7832 _exptl_absorpt_coefficient_mu 1.187 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.5563 _exptl_absorpt_correction_T_max 0.6173 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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_% <1% _diffrn_reflns_number 447889 _diffrn_reflns_av_R_equivalents 0.0851 _diffrn_reflns_av_sigmaI/netI 0.0489 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -58 _diffrn_reflns_limit_k_max 58 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 0.87 _diffrn_reflns_theta_max 27.10 _reflns_number_total 54739 _reflns_number_gt 41016 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kappa APEX II (Bruker-AXS)' _computing_cell_refinement 'SAINT-NT (Bruker, 2003)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1497P)^2^+3.1204P] 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 0.0(1) _refine_ls_number_reflns 54739 _refine_ls_number_parameters 1688 _refine_ls_number_restraints 52 _refine_ls_R_factor_all 0.0986 _refine_ls_R_factor_gt 0.0644 _refine_ls_wR_factor_ref 0.2213 _refine_ls_wR_factor_gt 0.1975 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.089 _refine_ls_shift/su_max 0.010 _refine_ls_shift/su_mean 0.003 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 0.75097(3) 0.409812(15) 0.31364(4) 0.04131(17) Uani 1 1 d . . . Zn2 Zn 0.87102(2) 0.415994(12) 0.27102(3) 0.03215(14) Uani 1 1 d . . . Zn3 Zn 0.81361(2) 0.352789(12) 0.25962(3) 0.02954(13) Uani 1 1 d . . . Zn4 Zn 0.68000(3) 0.650812(13) 0.47464(3) 0.03629(16) Uani 1 1 d . . . Zn5 Zn 0.71248(2) 0.584837(12) 0.54082(3) 0.03103(14) Uani 1 1 d . . . Zn6 Zn 0.63342(3) 0.587034(13) 0.42392(4) 0.04138(17) Uani 1 1 d . . . Zn7 Zn 0.75094(3) 0.914833(13) 0.40922(3) 0.03422(15) Uani 1 1 d . . . Zn8 Zn 0.62813(2) 0.917029(12) 0.43158(3) 0.03203(14) Uani 1 1 d . . . Zn9 Zn 0.68850(2) 0.855991(12) 0.45605(3) 0.02873(13) Uani 1 1 d . . . Zn10 Zn 0.82384(3) 1.149189(15) 0.24742(4) 0.04538(18) Uani 1 1 d . . . Zn11 Zn 0.81417(3) 1.082512(13) 0.17275(4) 0.03898(16) Uani 1 1 d . . . Zn12 Zn 0.81142(3) 1.084724(14) 0.32939(4) 0.04339(18) Uani 1 1 d . . . O1 O 0.7931(3) 0.88244(10) 0.0921(2) 0.0651(16) Uani 1 1 d . . . O2 O 0.79531(18) 0.83860(8) 0.04030(19) 0.0425(10) Uani 1 1 d . . . O3 O 0.73576(19) 0.88394(8) 0.32992(19) 0.0440(11) Uani 1 1 d . . . O4 O 0.72222(19) 0.84026(9) 0.37920(19) 0.0469(12) Uani 1 1 d . . . O5 O 0.7430(2) 0.61821(10) 0.3570(3) 0.0642(16) Uani 1 1 d . . . O6 O 0.72732(19) 0.66225(9) 0.4006(2) 0.0476(11) Uani 1 1 d . . . O7 O 0.7756(2) 0.61104(8) 0.1161(2) 0.0495(12) Uani 1 1 d . . . O8 O 0.7713(2) 0.65236(11) 0.0535(2) 0.0621(14) Uani 1 1 d . . . O10 O 0.80854(14) 0.39618(8) 0.25227(19) 0.0317(8) Uani 1 1 d . . . H10E H 0.8007 0.4002 0.2124 0.040 Uiso 1 1 calc R . . C1 C 0.7647(3) 0.79387(12) 0.2135(3) 0.055(2) Uani 1 1 d . . . C2 C 0.7767(3) 0.80911(13) 0.1554(3) 0.054(2) Uani 1 1 d . . . H2 H 0.7852 0.7987 0.1174 0.065 Uiso 1 1 calc R . . C3 C 0.7759(3) 0.83934(12) 0.1541(3) 0.0434(15) Uani 1 1 d . . . C4 C 0.7632(3) 0.85510(12) 0.2113(3) 0.0424(15) Uani 1 1 d . . . H4 H 0.7628 0.8756 0.2105 0.051 Uiso 1 1 calc R . . C5 C 0.7510(3) 0.84009(12) 0.2693(3) 0.0432(15) Uani 1 1 d . . . C6 C 0.7522(3) 0.80964(13) 0.2705(3) 0.056(2) Uani 1 1 d . . . H6 H 0.7445 0.7996 0.3094 0.067 Uiso 1 1 calc R . . C7 C 0.7893(3) 0.85568(12) 0.0920(3) 0.0402(15) Uani 1 1 d . . . C8 C 0.7347(3) 0.85619(13) 0.3305(3) 0.0408(14) Uani 1 1 d . . . C9 C 0.7629(4) 0.70469(13) 0.2232(3) 0.062(2) Uani 1 1 d . . . C10 C 0.7538(3) 0.69065(13) 0.2834(3) 0.058(2) Uani 1 1 d . . . H10 H 0.7489 0.7021 0.3211 0.070 Uiso 1 1 calc R . . C11 C 0.7518(3) 0.66050(13) 0.2890(3) 0.0471(16) Uani 1 1 d . . . C12 C 0.7582(3) 0.64352(12) 0.2313(3) 0.0465(16) Uani 1 1 d . . . H12 H 0.7569 0.6231 0.2337 0.056 Uiso 1 1 calc R . . C13 C 0.7663(3) 0.65700(13) 0.1710(3) 0.0529(19) Uani 1 1 d . . . C14 C 0.7688(4) 0.68746(13) 0.1659(4) 0.067(3) Uani 1 1 d . . . H14 H 0.7744 0.6963 0.1249 0.081 Uiso 1 1 calc R . . C15 C 0.7403(3) 0.64594(13) 0.3543(3) 0.0481(17) Uani 1 1 d . . . C16 C 0.7711(3) 0.63879(14) 0.1093(3) 0.0483(16) Uani 1 1 d . . . C17 C 0.7672(5) 0.76190(15) 0.2163(4) 0.089(4) Uani 1 1 d . . . C18 C 0.7647(4) 0.73584(13) 0.2189(3) 0.078(3) Uani 1 1 d . . . O1A O 0.41710(18) 0.61553(9) 0.2982(3) 0.0505(12) Uani 1 1 d . . . O2A O 0.38298(17) 0.65880(9) 0.2727(3) 0.0551(13) Uani 1 1 d . . . O3A O 0.5795(2) 0.61151(10) 0.3966(3) 0.0642(15) Uani 1 1 d . . . O4A O 0.6231(2) 0.65269(11) 0.4032(4) 0.079(2) Uani 1 1 d . . . O5A O 0.58783(18) 0.88370(8) 0.3972(2) 0.0479(11) Uani 1 1 d . . . O6A O 0.62179(18) 0.84218(9) 0.4335(3) 0.0510(12) Uani 1 1 d . . . O7A O 0.4275(2) 0.88171(10) 0.2881(4) 0.0731(19) Uani 1 1 d . . . O8A O 0.39272(18) 0.83809(9) 0.2666(3) 0.0571(13) Uani 1 1 d . . . C1A C 0.5050(3) 0.70334(13) 0.3445(5) 0.065(2) Uani 1 1 d . . . C2A C 0.4641(2) 0.68897(12) 0.3196(4) 0.056(2) Uani 1 1 d . . . H2A H 0.4383 0.6999 0.3027 0.067 Uiso 1 1 calc R . . C3A C 0.4616(2) 0.65878(11) 0.3198(3) 0.0444(15) Uani 1 1 d . . . C4A C 0.5010(3) 0.64223(12) 0.3434(4) 0.0469(15) Uani 1 1 d . . . H4A H 0.4994 0.6217 0.3427 0.056 Uiso 1 1 calc R . . C5A C 0.5420(3) 0.65592(14) 0.3674(4) 0.0536(18) Uani 1 1 d . . . C6A C 0.5438(3) 0.68705(13) 0.3670(5) 0.063(2) Uani 1 1 d . . . H6A H 0.5716 0.6966 0.3823 0.076 Uiso 1 1 calc R . . C7A C 0.4172(2) 0.64292(12) 0.2952(3) 0.0406(14) Uani 1 1 d . . . C8A C 0.5858(3) 0.63912(14) 0.3909(4) 0.0547(18) Uani 1 1 d . . . C9A C 0.5094(3) 0.79260(12) 0.3483(4) 0.059(2) Uani 1 1 d . . . C10A C 0.5481(2) 0.80856(13) 0.3767(4) 0.0534(19) Uani 1 1 d . . . H10A H 0.5741 0.7988 0.3965 0.064 Uiso 1 1 calc R . . C11A C 0.5469(2) 0.83923(12) 0.3747(3) 0.0430(15) Uani 1 1 d . . . C12A C 0.5078(2) 0.85378(12) 0.3471(4) 0.0445(15) Uani 1 1 d . . . H12A H 0.5073 0.8743 0.3473 0.053 Uiso 1 1 calc R . . C13A C 0.4698(2) 0.83876(12) 0.3197(4) 0.0469(16) Uani 1 1 d . . . C14A C 0.4711(2) 0.80772(12) 0.3193(4) 0.055(2) Uani 1 1 d . . . H14A H 0.4459 0.7972 0.2993 0.066 Uiso 1 1 calc R . . C15A C 0.5894(2) 0.85657(11) 0.4056(3) 0.0356(13) Uani 1 1 d . . . C16A C 0.4260(3) 0.85469(14) 0.2900(4) 0.0493(16) Uani 1 1 d . . . C17A C 0.5071(3) 0.73457(14) 0.3468(6) 0.080(3) Uani 1 1 d . . . C18A C 0.5096(3) 0.76115(14) 0.3489(6) 0.075(3) Uani 1 1 d . . . O1B O 0.7281(2) 1.37977(9) -0.1109(2) 0.0559(13) Uani 1 1 d . . . O2B O 0.7133(2) 1.33621(9) -0.1605(2) 0.0543(13) Uani 1 1 d . . . O3B O 0.7853(3) 1.37904(9) 0.1260(2) 0.0674(17) Uani 1 1 d . . . O4B O 0.79347(18) 1.33490(8) 0.1769(2) 0.0415(10) Uani 1 1 d . . . O5B O 0.7974(2) 1.10905(11) 0.1016(3) 0.0677(15) Uani 1 1 d . . . O6B O 0.8290(3) 1.14979(12) 0.1456(3) 0.0799(19) Uani 1 1 d . . . O7B O 0.7218(3) 1.11057(11) -0.1112(3) 0.0745(17) Uani 1 1 d . . . O8B O 0.6946(3) 1.15340(14) -0.1549(4) 0.104(3) Uani 1 1 d . . . C1B C 0.7581(4) 1.28955(13) 0.0043(4) 0.065(2) Uani 1 1 d . . . C2B C 0.7433(4) 1.30517(14) -0.0510(3) 0.065(2) Uani 1 1 d . . . H2B H 0.7337 1.2951 -0.0890 0.077 Uiso 1 1 calc R . . C3B C 0.7426(3) 1.33596(12) -0.0502(3) 0.0498(18) Uani 1 1 d . . . C4B C 0.7551(3) 1.35114(12) 0.0081(3) 0.0469(17) Uani 1 1 d . . . H4B H 0.7537 1.3716 0.0092 0.056 Uiso 1 1 calc R . . C5B C 0.7694(3) 1.33549(12) 0.0644(3) 0.0472(16) Uani 1 1 d . . . C6B C 0.7713(3) 1.30477(12) 0.0612(3) 0.058(2) Uani 1 1 d . . . H6B H 0.7817 1.2942 0.0982 0.070 Uiso 1 1 calc R . . C7B C 0.7261(3) 1.35267(13) -0.1118(3) 0.0463(16) Uani 1 1 d . . . C8B C 0.7837(3) 1.35145(12) 0.1270(3) 0.0436(15) Uani 1 1 d . . . C9B C 0.7620(4) 1.20017(13) -0.0012(4) 0.070(3) Uani 1 1 d . . . C10B C 0.7813(4) 1.18420(15) 0.0492(4) 0.067(2) Uani 1 1 d . . . H10B H 0.7937 1.1941 0.0859 0.080 Uiso 1 1 calc R . . C11B C 0.7832(3) 1.15345(14) 0.0484(4) 0.062(2) Uani 1 1 d . . . C12B C 0.7620(3) 1.13928(14) -0.0061(4) 0.061(2) Uani 1 1 d . . . H12B H 0.7627 1.1188 -0.0084 0.073 Uiso 1 1 calc R . . C13B C 0.7404(4) 1.15483(15) -0.0560(4) 0.068(2) Uani 1 1 d . . . C14B C 0.7408(4) 1.18490(16) -0.0554(4) 0.069(2) Uani 1 1 d . . . H14B H 0.7272 1.1954 -0.0906 0.082 Uiso 1 1 calc R . . C15B C 0.8049(4) 1.13664(15) 0.1025(4) 0.062(2) Uani 1 1 d . . . C16B C 0.7165(4) 1.13854(17) -0.1120(4) 0.065(2) Uani 1 1 d . . . C17B C 0.7600(4) 1.25845(14) 0.0027(4) 0.070(3) Uani 1 1 d . . . C18B C 0.7601(5) 1.23178(15) 0.0010(4) 0.084(3) Uani 1 1 d . . . O1C O 0.77005(19) 1.05144(10) 0.3053(2) 0.0550(12) Uani 1 1 d . . . O2C O 0.75204(18) 1.06299(10) 0.1997(3) 0.0539(12) Uani 1 1 d . . . O3C O 0.71426(17) 0.94809(9) 0.3602(2) 0.0452(11) Uani 1 1 d . . . O4C O 0.63417(17) 0.94087(9) 0.3511(2) 0.0465(11) Uani 1 1 d . . . O5C O 0.35005(19) 0.94975(11) 0.1352(3) 0.0643(15) Uani 1 1 d . . . O6C O 0.4074(4) 0.9420(2) 0.2079(6) 0.162(5) Uani 1 1 d . . . O7C O 0.3551(2) 1.03866(14) -0.0034(3) 0.0777(19) Uani 1 1 d . . . O8C O 0.42023(19) 1.06723(10) -0.0033(3) 0.0549(12) Uani 1 1 d . . . C1C C 0.6229(2) 1.01242(15) 0.2203(3) 0.0456(15) Uani 1 1 d . . . C2C C 0.6620(3) 1.03143(12) 0.2168(3) 0.0425(14) Uani 1 1 d . . . H2C H 0.6605 1.0476 0.1886 0.051 Uiso 1 1 calc R . . C3C C 0.7028(2) 1.02695(12) 0.2536(3) 0.0396(13) Uani 1 1 d . . . C4C C 0.7075(2) 1.00209(12) 0.2947(3) 0.0378(13) Uani 1 1 d . . . H4C H 0.7355 0.9992 0.3199 0.045 Uiso 1 1 calc R . . C5C C 0.6690(2) 0.98166(12) 0.2968(3) 0.0354(12) Uani 1 1 d . . . C6C C 0.6270(2) 0.98706(13) 0.2612(3) 0.0417(14) Uani 1 1 d . . . H6C H 0.6011 0.9739 0.2640 0.050 Uiso 1 1 calc R . . C7C C 0.7457(2) 1.04906(13) 0.2519(3) 0.0432(14) Uani 1 1 d . . . C8C C 0.6734(2) 0.95475(12) 0.3398(3) 0.0354(13) Uani 1 1 d . . . C9C C 0.4901(2) 1.01189(15) 0.1355(3) 0.0473(16) Uani 1 1 d . . . C10C C 0.4643(3) 0.98729(16) 0.1576(4) 0.0550(18) Uani 1 1 d . . . H10C H 0.4784 0.9747 0.1887 0.066 Uiso 1 1 calc R . . C11C C 0.4179(2) 0.98134(14) 0.1335(3) 0.0453(15) Uani 1 1 d . . . C12C C 0.3976(2) 0.99949(14) 0.0873(3) 0.0429(14) Uani 1 1 d . . . H12C H 0.3671 0.9950 0.0697 0.051 Uiso 1 1 calc R . . C13C C 0.4220(2) 1.02468(12) 0.0662(3) 0.0407(13) Uani 1 1 d . . . C14C C 0.4679(2) 1.03114(14) 0.0897(3) 0.0469(15) Uani 1 1 d . . . H14C H 0.4841 1.0480 0.0754 0.056 Uiso 1 1 calc R . . C15C C 0.3899(3) 0.95576(15) 0.1609(4) 0.0561(18) Uani 1 1 d . . . C16C C 0.3969(3) 1.04461(15) 0.0173(3) 0.0478(16) Uani 1 1 d . . . C17C C 0.5778(3) 1.01642(15) 0.1860(4) 0.0542(18) Uani 1 1 d . . . C18C C 0.5387(3) 1.01658(16) 0.1612(4) 0.0576(19) Uani 1 1 d . . . O40 O 0.69081(14) 0.60565(8) 0.46094(19) 0.0345(8) Uani 1 1 d . . . H40A H 0.7134 0.6038 0.4323 0.041 Uiso 1 1 calc R . . O1D O 1.16055(17) 0.44177(9) 0.5740(2) 0.0464(11) Uani 1 1 d . . . O2D O 1.10805(19) 0.44081(10) 0.4878(3) 0.0580(13) Uani 1 1 d . . . O3D O 1.1563(2) 0.53553(15) 0.7078(4) 0.094(2) Uani 1 1 d . . . O4D O 1.0909(2) 0.56352(10) 0.7037(3) 0.0619(14) Uani 1 1 d . . . O5D O 0.72548(19) 0.53991(11) 0.4527(3) 0.0634(15) Uani 1 1 d . . . O6D O 0.77092(16) 0.56108(9) 0.5308(3) 0.0483(11) Uani 1 1 d . . . O7D O 0.78576(16) 0.44579(9) 0.3539(2) 0.0425(10) Uani 1 1 d . . . O8D O 0.86625(17) 0.43824(10) 0.3536(2) 0.0492(11) Uani 1 1 d . . . C1D C 1.0223(3) 0.50590(15) 0.5717(4) 0.0526(17) Uani 1 1 d . . . C2D C 1.0496(2) 0.48175(14) 0.5475(4) 0.0486(16) Uani 1 1 d . . . H2D H 1.0362 0.4692 0.5159 0.058 Uiso 1 1 calc R . . C3D C 1.0963(2) 0.47679(12) 0.5710(3) 0.0419(14) Uani 1 1 d . . . C4D C 1.1166(3) 0.49508(15) 0.6176(3) 0.0486(16) Uani 1 1 d . . . H4D H 1.1472 0.4908 0.6351 0.058 Uiso 1 1 calc R . . C5D C 1.0916(3) 0.52000(14) 0.6386(3) 0.0492(16) Uani 1 1 d . . . C6D C 1.0440(2) 0.52484(14) 0.6159(3) 0.0467(16) Uani 1 1 d . . . H6D H 1.0268 0.5412 0.6311 0.056 Uiso 1 1 calc R . . C7D C 1.1236(2) 0.45072(12) 0.5421(3) 0.0416(14) Uani 1 1 d . . . C8D C 1.1148(3) 0.54047(14) 0.6875(4) 0.0498(17) Uani 1 1 d . . . C9D C 0.8878(2) 0.50506(15) 0.4903(4) 0.0476(16) Uani 1 1 d . . . C10D C 0.8495(3) 0.52491(14) 0.5020(3) 0.0463(16) Uani 1 1 d . . . H10D H 0.8542 0.5407 0.5308 0.056 Uiso 1 1 calc R . . C11D C 0.8051(2) 0.52128(13) 0.4716(3) 0.0417(14) Uani 1 1 d . . . C12D C 0.7981(2) 0.49744(12) 0.4285(3) 0.0385(13) Uani 1 1 d . . . H12D H 0.7681 0.4949 0.4077 0.046 Uiso 1 1 calc R . . C13D C 0.8355(2) 0.47766(12) 0.4168(3) 0.0400(13) Uani 1 1 d . . . C14D C 0.8802(2) 0.48207(15) 0.4473(4) 0.0487(16) Uani 1 1 d . . . H14D H 0.9057 0.4691 0.4385 0.058 Uiso 1 1 calc R . . C15D C 0.7634(2) 0.54179(14) 0.4848(4) 0.0474(15) Uani 1 1 d . . . C16D C 0.8274(2) 0.45192(12) 0.3705(3) 0.0378(13) Uani 1 1 d . . . C17D C 0.9742(3) 0.50940(15) 0.5461(4) 0.059(2) Uani 1 1 d . . . C18D C 0.9346(3) 0.50856(16) 0.5226(4) 0.060(2) Uani 1 1 d . . . O1E O 0.6901(2) 0.42129(18) 0.3698(5) 0.093(2) Uani 1 1 d D . . N1E N 0.6601(15) 0.4499(10) 0.434(3) 0.44(3) Uiso 1 1 d D . . C1E C 0.6947(12) 0.4304(7) 0.4269(8) 0.238(13) Uiso 1 1 d D . . H1E H 0.7178 0.4247 0.4581 0.285 Uiso 1 1 calc R . . O1F O 0.7122(2) 0.37297(17) 0.2734(4) 0.092(2) Uani 1 1 d D . . N1F N 0.6427(8) 0.3464(4) 0.2624(12) 0.216(7) Uiso 1 1 d D . . C1F C 0.6702(4) 0.3677(4) 0.2859(10) 0.148(5) Uiso 1 1 d D . . H1F H 0.6553 0.3803 0.3161 0.178 Uiso 1 1 calc R . . O1G O 0.7173(3) 0.43346(18) 0.2411(4) 0.098(2) Uani 1 1 d D . . N1G N 0.7151(6) 0.4522(4) 0.1409(8) 0.167(5) Uiso 1 1 d D . . C1G C 0.7368(6) 0.4454(3) 0.1968(7) 0.123(4) Uiso 1 1 d D . . H1G H 0.7695 0.4504 0.2016 0.147 Uiso 1 1 calc R . . C2G C 0.7426(10) 0.4662(6) 0.0846(13) 0.219(9) Uiso 1 1 d D . . C3G C 0.6644(7) 0.4419(6) 0.1344(16) 0.217(9) Uiso 1 1 d D . . O1H O 0.6654(3) 0.69491(12) 0.4951(3) 0.0837(19) Uani 1 1 d D . . N1H N 0.6718(6) 0.7425(3) 0.4819(9) 0.159(5) Uiso 1 1 d D . . C1H C 0.6858(5) 0.7152(3) 0.4693(8) 0.129(5) Uiso 1 1 d D . . H1H H 0.7116 0.7117 0.4403 0.155 Uiso 1 1 calc R . . C2H C 0.6985(13) 0.7663(8) 0.445(2) 0.318(16) Uiso 1 1 d D . . C3H C 0.6389(10) 0.7505(6) 0.5389(13) 0.223(10) Uiso 1 1 d D . . C4H C 0.7540(13) 0.7617(7) 0.453(2) 0.253(11) Uiso 1 1 d D . . O1I O 0.6259(3) 0.63577(16) 0.5434(4) 0.102(3) Uani 1 1 d D . . N1I N 0.5873(10) 0.6428(5) 0.6415(11) 0.246(8) Uiso 1 1 d D . . C1I C 0.6057(7) 0.6511(4) 0.5837(8) 0.147(5) Uiso 1 1 d D . . H1I H 0.6026 0.6710 0.5730 0.177 Uiso 1 1 calc R . . O1J O 0.7927(2) 0.88246(12) 0.4538(3) 0.0638(14) Uani 1 1 d D . . N1J N 0.8656(4) 0.8598(3) 0.4666(8) 0.161(6) Uani 1 1 d D . . C1J C 0.8373(3) 0.8820(3) 0.4545(8) 0.116(4) Uani 1 1 d D . . H1J H 0.8528 0.8998 0.4452 0.139 Uiso 1 1 calc R . . C2J C 0.8437(14) 0.8358(7) 0.5097(18) 0.284(13) Uiso 1 1 d D . . O1K O 0.81167(19) 0.92914(14) 0.3540(3) 0.0640(14) Uani 1 1 d D . . N1K N 0.8340(4) 0.9473(2) 0.2563(4) 0.115(4) Uani 1 1 d D . . C1K C 0.8091(4) 0.9301(2) 0.2937(4) 0.080(3) Uani 1 1 d D . . H1K H 0.7873 0.9173 0.2731 0.096 Uiso 1 1 calc R . . C2K C 0.8271(6) 0.9464(3) 0.1829(6) 0.136(5) Uiso 1 1 d D . . H2K1 H 0.8169 0.9268 0.1695 0.163 Uiso 1 1 calc R . . H2K2 H 0.8578 0.9508 0.1611 0.163 Uiso 1 1 calc R . . C3K C 0.7884(6) 0.9691(4) 0.1614(10) 0.159(6) Uiso 1 1 d D . . H3K1 H 0.7757 0.9789 0.1999 0.239 Uiso 1 1 calc R . . H3K2 H 0.7624 0.9591 0.1387 0.239 Uiso 1 1 calc R . . H3K3 H 0.8030 0.9833 0.1322 0.239 Uiso 1 1 calc R . . C4K C 0.8782(6) 0.9639(4) 0.2800(13) 0.202(8) Uiso 1 1 d D . . H4K1 H 0.9015 0.9662 0.2441 0.242 Uiso 1 1 calc R . . H4K2 H 0.8938 0.9534 0.3161 0.242 Uiso 1 1 calc R . . C5K C 0.8605(10) 0.9943(5) 0.3037(15) 0.222(10) Uiso 1 1 d D . . H5K1 H 0.8320 0.9999 0.2790 0.333 Uiso 1 1 calc R . . H5K2 H 0.8858 1.0086 0.2970 0.333 Uiso 1 1 calc R . . H5K3 H 0.8526 0.9933 0.3502 0.333 Uiso 1 1 calc R . . O1L O 0.7730(2) 0.94449(11) 0.4824(3) 0.0648(14) Uani 1 1 d D . . N1L N 0.7860(4) 0.9917(2) 0.5132(8) 0.147(6) Uani 1 1 d D . . C1L C 0.7605(3) 0.97069(15) 0.4837(5) 0.069(2) Uani 1 1 d D . . H1L H 0.7314 0.9759 0.4629 0.083 Uiso 1 1 calc R . . C2L C 0.8342(5) 0.9852(4) 0.5471(9) 0.141(5) Uiso 1 1 d D . . H2L1 H 0.8359 0.9649 0.5617 0.169 Uiso 1 1 calc R . . H2L2 H 0.8393 0.9981 0.5849 0.169 Uiso 1 1 calc R . . C3L C 0.7571(7) 1.0166(4) 0.5436(11) 0.168(6) Uiso 1 1 d D . . H3L1 H 0.7625 1.0181 0.5911 0.201 Uiso 1 1 calc R . . H3L2 H 0.7225 1.0146 0.5349 0.201 Uiso 1 1 calc R . . C4L C 0.8714(10) 0.9915(7) 0.4917(14) 0.257(12) Uiso 1 1 d D . . H4L1 H 0.8545 0.9960 0.4512 0.386 Uiso 1 1 calc R . . H4L2 H 0.8916 0.9744 0.4851 0.386 Uiso 1 1 calc R . . H4L3 H 0.8915 1.0080 0.5041 0.386 Uiso 1 1 calc R . . C5L C 0.7789(12) 1.0427(5) 0.5067(16) 0.258(11) Uiso 1 1 d D . . H5L1 H 0.8117 1.0381 0.4936 0.387 Uiso 1 1 calc R . . H5L2 H 0.7792 1.0597 0.5353 0.387 Uiso 1 1 calc R . . H5L3 H 0.7597 1.0469 0.4680 0.387 Uiso 1 1 calc R . . O1M O 0.8652(2) 1.06895(16) 0.3831(3) 0.0754(17) Uani 1 1 d D . . N1M N 0.9446(3) 1.0615(2) 0.4008(4) 0.086(2) Uani 1 1 d D . . C1M C 0.9069(3) 1.06424(17) 0.3627(4) 0.067(2) Uani 1 1 d D . . H1M H 0.9116 1.0625 0.3171 0.081 Uiso 1 1 calc R . . C2M C 0.9405(6) 1.0662(3) 0.4739(5) 0.129(5) Uiso 1 1 d D . . H2M1 H 0.9621 1.0527 0.4969 0.154 Uiso 1 1 calc R . . H2M2 H 0.9073 1.0622 0.4881 0.154 Uiso 1 1 calc R . . C3M C 0.9934(4) 1.0567(3) 0.3706(7) 0.111(4) Uiso 1 1 d D . . H3M1 H 1.0168 1.0704 0.3895 0.133 Uiso 1 1 calc R . . H3M2 H 0.9919 1.0602 0.3231 0.133 Uiso 1 1 calc R . . C4M C 1.0097(8) 1.0248(3) 0.3841(11) 0.171(7) Uiso 1 1 d D . . H4M1 H 1.0220 1.0233 0.4286 0.257 Uiso 1 1 calc R . . H4M2 H 1.0349 1.0194 0.3532 0.257 Uiso 1 1 calc R . . H4M3 H 0.9824 1.0118 0.3789 0.257 Uiso 1 1 calc R . . C5M C 0.9536(9) 1.0974(4) 0.4913(12) 0.195(8) Uiso 1 1 d D . . H5M1 H 0.9880 1.1003 0.4851 0.292 Uiso 1 1 calc R . . H5M2 H 0.9453 1.1011 0.5369 0.292 Uiso 1 1 calc R . . H5M3 H 0.9359 1.1107 0.4632 0.292 Uiso 1 1 calc R . . O1N O 0.7491(3) 1.13670(18) 0.2279(6) 0.119(3) Uani 1 1 d D . . N1N N 0.6724(8) 1.1438(4) 0.2305(12) 0.203(7) Uiso 1 1 d D . . C1N C 0.7160(7) 1.1515(5) 0.2482(13) 0.204(8) Uiso 1 1 d D . . H1N H 0.7214 1.1677 0.2756 0.245 Uiso 1 1 calc R . . O1O O 0.8020(3) 1.19384(14) 0.2397(5) 0.109(3) Uani 1 1 d D . . N1O N 0.8064(8) 1.2390(4) 0.2606(14) 0.218(7) Uiso 1 1 d D . . C1O C 0.8298(6) 1.2138(2) 0.2513(14) 0.198(12) Uani 1 1 d D . . H1O H 0.8635 1.2117 0.2534 0.238 Uiso 1 1 calc R . . C2O C 0.8332(12) 1.2672(6) 0.2745(18) 0.257(11) Uiso 1 1 d D . . H2O1 H 0.8120 1.2843 0.2746 0.308 Uiso 1 1 calc R . . H2O2 H 0.8605 1.2703 0.2446 0.308 Uiso 1 1 calc R . . C3O C 0.7573(10) 1.2446(6) 0.2298(17) 0.233(11) Uiso 1 1 d D . . H3O1 H 0.7525 1.2333 0.1894 0.280 Uiso 1 1 calc R . . H3O2 H 0.7519 1.2654 0.2210 0.280 Uiso 1 1 calc R . . C4O C 0.7255(18) 1.2332(11) 0.288(2) 0.395(18) Uiso 1 1 d D . . H4O1 H 0.7315 1.2125 0.2943 0.592 Uiso 1 1 calc R . . H4O2 H 0.6916 1.2361 0.2774 0.592 Uiso 1 1 calc R . . H4O3 H 0.7335 1.2437 0.3276 0.592 Uiso 1 1 calc R . . C5O C 0.8495(17) 1.2580(8) 0.345(2) 0.327(15) Uiso 1 1 d D . . H5O1 H 0.8318 1.2407 0.3584 0.491 Uiso 1 1 calc R . . H5O2 H 0.8429 1.2737 0.3755 0.491 Uiso 1 1 calc R . . H5O3 H 0.8838 1.2538 0.3448 0.491 Uiso 1 1 calc R . . O1P O 0.6481(3) 0.56741(15) 0.3388(3) 0.0822(19) Uani 1 1 d D A . N1P1 N 0.6967(13) 0.5386(5) 0.2816(16) 0.129(15) Uiso 0.39(4) 1 d PD A 1 N1P2 N 0.6995(6) 0.5563(4) 0.2555(6) 0.100(8) Uiso 0.61(4) 1 d PD A 2 C1P C 0.6893(4) 0.5620(3) 0.3177(5) 0.102(4) Uani 1 1 d D . . H1P H 0.7151 0.5747 0.3274 0.123 Uiso 1 1 calc R A 1 C2P C 0.7502(14) 0.5290(7) 0.248(2) 0.278(13) Uiso 1 1 d . . . C3P C 0.6596(13) 0.5532(9) 0.2038(18) 0.307(13) Uiso 1 1 d D . . O70 O 0.68986(13) 0.89917(7) 0.46132(17) 0.0265(7) Uani 1 1 d . . . H70A H 0.6937 0.9038 0.5019 0.032 Uiso 1 1 calc R . . O80 O 0.83731(15) 1.10412(8) 0.2509(2) 0.0393(9) Uani 1 1 d . . . H80A H 0.8681 1.1020 0.2521 0.047 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0421(4) 0.0351(3) 0.0467(4) -0.0088(3) 0.0019(3) -0.0009(3) Zn2 0.0391(4) 0.0190(3) 0.0383(3) 0.0036(2) 0.0044(3) 0.0020(2) Zn3 0.0423(4) 0.0233(3) 0.0230(3) -0.0005(2) -0.0023(3) -0.0010(2) Zn4 0.0497(4) 0.0225(3) 0.0367(3) 0.0027(2) 0.0027(3) 0.0027(3) Zn5 0.0370(4) 0.0206(3) 0.0355(3) -0.0004(2) -0.0042(3) 0.0024(2) Zn6 0.0529(4) 0.0263(3) 0.0450(4) 0.0085(3) -0.0112(3) -0.0035(3) Zn7 0.0376(4) 0.0275(3) 0.0376(3) 0.0029(2) -0.0011(3) -0.0003(2) Zn8 0.0349(3) 0.0192(3) 0.0420(3) -0.0017(2) 0.0042(3) -0.0017(2) Zn9 0.0430(4) 0.0217(3) 0.0216(3) 0.0017(2) -0.0024(3) 0.0006(2) Zn10 0.0466(4) 0.0319(3) 0.0576(5) -0.0073(3) -0.0014(4) -0.0051(3) Zn11 0.0511(4) 0.0236(3) 0.0423(4) -0.0006(3) -0.0043(3) -0.0007(3) Zn12 0.0549(5) 0.0299(3) 0.0454(4) -0.0042(3) -0.0054(3) -0.0030(3) O1 0.135(5) 0.032(2) 0.029(2) 0.0049(17) 0.009(3) -0.010(3) O2 0.078(3) 0.0308(19) 0.0191(17) 0.0007(15) 0.011(2) 0.0004(19) O3 0.085(3) 0.0215(18) 0.0257(19) -0.0044(14) 0.010(2) 0.0014(19) O4 0.087(4) 0.030(2) 0.024(2) 0.0025(16) 0.014(2) -0.001(2) O5 0.114(5) 0.031(2) 0.048(3) 0.0099(19) 0.033(3) 0.007(2) O6 0.077(3) 0.035(2) 0.031(2) -0.0023(17) 0.014(2) -0.009(2) O7 0.088(4) 0.0210(19) 0.039(2) -0.0053(16) 0.004(2) 0.001(2) O8 0.105(4) 0.048(3) 0.033(2) 0.0006(19) 0.008(3) 0.012(3) O10 0.043(2) 0.0254(17) 0.0268(17) -0.0003(14) 0.0015(16) 0.0007(15) C1 0.113(6) 0.016(2) 0.036(3) 0.002(2) 0.022(4) 0.004(3) C2 0.110(6) 0.030(3) 0.022(3) -0.003(2) 0.016(3) -0.001(3) C3 0.076(5) 0.029(3) 0.025(3) 0.000(2) 0.005(3) 0.000(3) C4 0.072(5) 0.025(3) 0.030(3) -0.001(2) 0.007(3) 0.003(3) C5 0.070(5) 0.030(3) 0.029(3) -0.002(2) 0.010(3) -0.001(3) C6 0.111(6) 0.031(3) 0.026(3) -0.002(2) 0.022(3) -0.011(3) C7 0.068(5) 0.030(3) 0.023(3) 0.000(2) 0.009(3) -0.001(3) C8 0.068(4) 0.037(3) 0.017(2) -0.006(2) 0.005(3) -0.004(3) C9 0.123(7) 0.020(3) 0.042(4) -0.006(2) 0.025(4) -0.004(3) C10 0.115(7) 0.025(3) 0.035(3) -0.004(2) 0.018(4) -0.004(3) C11 0.078(5) 0.030(3) 0.033(3) 0.002(2) 0.016(3) 0.004(3) C12 0.081(5) 0.022(3) 0.036(3) 0.000(2) 0.008(3) -0.002(3) C13 0.097(6) 0.028(3) 0.034(3) -0.001(2) 0.026(4) -0.003(3) C14 0.137(8) 0.026(3) 0.040(4) -0.004(3) 0.030(4) 0.005(4) C15 0.080(5) 0.034(3) 0.031(3) 0.005(2) 0.011(3) -0.002(3) C16 0.073(5) 0.038(3) 0.033(3) 0.000(2) 0.008(3) 0.005(3) C17 0.200(11) 0.028(3) 0.039(4) -0.003(3) 0.055(5) -0.014(5) C18 0.180(10) 0.018(3) 0.036(4) -0.004(2) 0.032(5) -0.002(4) O1A 0.052(3) 0.029(2) 0.070(3) -0.0018(19) -0.021(2) -0.0068(18) O2A 0.045(3) 0.032(2) 0.089(4) 0.007(2) -0.024(3) -0.0053(18) O3A 0.061(3) 0.036(2) 0.095(4) 0.019(2) -0.028(3) 0.001(2) O4A 0.055(3) 0.048(3) 0.134(6) 0.044(3) -0.031(3) 0.002(2) O5A 0.057(3) 0.0199(18) 0.067(3) 0.0015(18) -0.018(2) -0.0088(17) O6A 0.054(3) 0.033(2) 0.066(3) 0.008(2) -0.020(2) -0.0099(19) O7A 0.056(3) 0.031(2) 0.132(6) 0.003(3) -0.028(3) 0.008(2) O8A 0.050(3) 0.037(2) 0.085(4) -0.005(2) -0.022(3) 0.006(2) C1A 0.053(4) 0.021(3) 0.120(7) 0.007(3) -0.038(4) -0.009(3) C2A 0.046(4) 0.019(3) 0.101(6) 0.003(3) -0.033(4) 0.001(2) C3A 0.052(4) 0.020(2) 0.062(4) -0.003(2) -0.016(3) -0.004(2) C4A 0.053(4) 0.026(3) 0.062(4) 0.011(3) -0.010(3) -0.004(3) C5A 0.046(4) 0.034(3) 0.081(5) 0.009(3) -0.024(4) -0.001(3) C6A 0.046(4) 0.027(3) 0.116(7) 0.005(3) -0.041(4) -0.008(3) C7A 0.050(4) 0.022(2) 0.050(4) 0.000(2) -0.007(3) -0.004(2) C8A 0.058(5) 0.040(3) 0.066(5) 0.017(3) -0.023(4) -0.004(3) C9A 0.060(5) 0.017(3) 0.099(6) 0.003(3) -0.031(4) -0.003(3) C10A 0.038(4) 0.026(3) 0.096(6) 0.000(3) -0.028(4) -0.006(2) C11A 0.046(4) 0.021(2) 0.062(4) 0.003(2) -0.015(3) -0.011(2) C12A 0.043(4) 0.022(2) 0.069(4) 0.004(3) -0.012(3) -0.001(2) C13A 0.048(4) 0.023(3) 0.070(4) 0.003(3) -0.020(3) 0.002(2) C14A 0.041(4) 0.026(3) 0.099(6) -0.001(3) -0.032(4) -0.003(2) C15A 0.046(4) 0.023(2) 0.037(3) 0.002(2) -0.006(3) -0.011(2) C16A 0.050(4) 0.039(3) 0.059(4) 0.010(3) -0.011(3) -0.003(3) C17A 0.063(5) 0.023(3) 0.154(9) 0.006(4) -0.059(6) -0.006(3) C18A 0.063(5) 0.024(3) 0.138(8) 0.001(4) -0.052(5) -0.006(3) O1B 0.105(4) 0.028(2) 0.035(2) 0.0027(17) -0.010(2) 0.008(2) O2B 0.094(4) 0.037(2) 0.032(2) 0.0065(18) -0.020(2) 0.006(2) O3B 0.142(5) 0.024(2) 0.036(2) 0.0041(17) -0.030(3) -0.005(3) O4B 0.065(3) 0.0286(19) 0.031(2) -0.0013(16) -0.009(2) 0.0013(18) O5B 0.097(4) 0.038(3) 0.069(3) 0.010(2) -0.014(3) -0.004(3) O6B 0.117(5) 0.050(3) 0.073(4) 0.024(3) -0.037(4) -0.024(3) O7B 0.106(5) 0.042(3) 0.075(4) -0.023(3) -0.025(3) 0.004(3) O8B 0.155(7) 0.057(3) 0.100(5) -0.036(3) -0.078(5) 0.039(4) C1B 0.126(8) 0.022(3) 0.046(4) 0.000(3) -0.031(4) -0.001(4) C2B 0.129(8) 0.032(3) 0.034(3) -0.006(3) -0.035(4) 0.004(4) C3B 0.095(6) 0.025(3) 0.029(3) -0.004(2) -0.019(3) 0.006(3) C4B 0.094(5) 0.019(2) 0.028(3) -0.003(2) -0.017(3) 0.005(3) C5B 0.082(5) 0.026(3) 0.034(3) -0.002(2) -0.015(3) -0.001(3) C6B 0.124(7) 0.019(2) 0.031(3) -0.002(2) -0.034(4) 0.000(3) C7B 0.074(5) 0.034(3) 0.031(3) -0.006(2) -0.010(3) 0.007(3) C8B 0.074(5) 0.029(3) 0.028(3) -0.001(2) -0.017(3) 0.001(3) C9B 0.125(8) 0.018(3) 0.066(5) -0.008(3) -0.041(5) 0.004(3) C10B 0.112(7) 0.035(3) 0.054(4) 0.005(3) -0.031(4) -0.006(4) C11B 0.093(6) 0.030(3) 0.063(5) 0.007(3) -0.030(4) -0.005(3) C12B 0.087(6) 0.029(3) 0.066(5) -0.001(3) -0.030(4) -0.001(3) C13B 0.115(7) 0.035(3) 0.055(4) -0.013(3) -0.027(4) 0.003(4) C14B 0.118(7) 0.040(4) 0.048(4) -0.003(3) -0.037(4) 0.008(4) C15B 0.102(6) 0.037(3) 0.047(4) 0.010(3) -0.022(4) -0.009(4) C16B 0.093(6) 0.050(4) 0.051(4) -0.021(3) -0.014(4) 0.003(4) C17B 0.139(9) 0.026(3) 0.044(4) -0.003(3) -0.041(5) 0.007(4) C18B 0.168(10) 0.029(3) 0.056(4) -0.001(3) -0.057(6) 0.001(5) O1C 0.064(3) 0.045(2) 0.057(3) 0.010(2) -0.022(2) -0.022(2) O2C 0.048(3) 0.044(2) 0.070(3) 0.020(2) -0.001(2) -0.012(2) O3C 0.046(3) 0.034(2) 0.055(3) 0.0123(19) -0.011(2) 0.0007(18) O4C 0.052(3) 0.029(2) 0.058(3) 0.0115(19) -0.006(2) -0.0103(18) O5C 0.052(3) 0.053(3) 0.088(4) 0.018(3) -0.015(3) -0.016(2) O6C 0.147(8) 0.147(7) 0.191(9) 0.130(7) -0.112(7) -0.102(6) O7C 0.051(3) 0.079(4) 0.103(5) 0.055(3) -0.030(3) -0.009(3) O8C 0.064(3) 0.038(2) 0.062(3) 0.019(2) -0.018(2) -0.004(2) C1C 0.038(4) 0.048(4) 0.050(4) 0.018(3) -0.012(3) -0.003(3) C2C 0.053(4) 0.028(3) 0.046(3) 0.010(2) -0.011(3) -0.002(3) C3C 0.038(3) 0.030(3) 0.051(3) 0.011(3) 0.000(3) -0.003(2) C4C 0.036(3) 0.027(3) 0.051(3) 0.008(2) -0.006(3) 0.000(2) C5C 0.044(3) 0.025(2) 0.037(3) 0.003(2) -0.002(3) -0.004(2) C6C 0.040(3) 0.036(3) 0.049(3) 0.012(3) -0.008(3) -0.011(2) C7C 0.044(4) 0.036(3) 0.050(4) 0.011(3) -0.001(3) -0.005(2) C8C 0.041(4) 0.036(3) 0.029(3) -0.001(2) -0.004(2) -0.012(2) C9C 0.032(3) 0.057(4) 0.053(4) 0.019(3) -0.013(3) -0.006(3) C10C 0.044(4) 0.051(4) 0.069(5) 0.021(3) -0.015(3) -0.009(3) C11C 0.039(4) 0.043(3) 0.054(4) 0.004(3) -0.008(3) -0.001(3) C12C 0.033(3) 0.042(3) 0.054(4) 0.006(3) -0.007(3) -0.006(3) C13C 0.036(3) 0.036(3) 0.050(3) 0.013(3) -0.003(3) 0.007(2) C14C 0.041(4) 0.045(3) 0.055(4) 0.019(3) 0.000(3) -0.008(3) C15C 0.058(5) 0.038(3) 0.072(5) 0.019(3) -0.012(4) -0.004(3) C16C 0.044(4) 0.045(4) 0.054(4) 0.015(3) -0.002(3) 0.002(3) C17C 0.046(4) 0.042(3) 0.074(5) 0.017(3) -0.017(4) -0.008(3) C18C 0.049(4) 0.060(4) 0.063(4) 0.029(4) -0.016(4) -0.009(3) O40 0.043(2) 0.0236(17) 0.037(2) 0.0044(15) -0.0025(17) 0.0055(15) O1D 0.051(3) 0.039(2) 0.049(3) -0.0085(19) -0.001(2) 0.011(2) O2D 0.057(3) 0.044(3) 0.073(3) -0.024(2) -0.013(3) 0.007(2) O3D 0.062(4) 0.096(5) 0.123(6) -0.071(4) -0.037(4) 0.018(3) O4D 0.074(4) 0.041(2) 0.071(3) -0.025(2) -0.027(3) 0.007(2) O5D 0.051(3) 0.058(3) 0.081(4) -0.034(3) -0.022(3) 0.019(2) O6D 0.045(3) 0.031(2) 0.069(3) -0.017(2) -0.004(2) 0.0112(18) O7D 0.042(3) 0.032(2) 0.053(3) -0.0118(18) 0.001(2) -0.0021(18) O8D 0.049(3) 0.043(2) 0.056(3) -0.017(2) -0.010(2) 0.012(2) C1D 0.041(4) 0.048(4) 0.069(5) -0.025(3) -0.005(3) 0.007(3) C2D 0.039(3) 0.042(3) 0.066(4) -0.026(3) -0.015(3) 0.008(3) C3D 0.037(3) 0.031(3) 0.058(4) -0.014(3) -0.002(3) 0.003(2) C4D 0.044(4) 0.048(4) 0.054(4) -0.019(3) -0.008(3) -0.003(3) C5D 0.049(4) 0.043(3) 0.055(4) -0.021(3) -0.014(3) 0.003(3) C6D 0.040(4) 0.038(3) 0.062(4) -0.021(3) -0.007(3) 0.013(3) C7D 0.046(4) 0.030(3) 0.049(3) -0.011(3) -0.003(3) -0.002(2) C8D 0.049(4) 0.040(3) 0.061(4) -0.020(3) -0.013(3) -0.001(3) C9D 0.041(4) 0.047(4) 0.054(4) -0.011(3) -0.010(3) 0.009(3) C10D 0.045(4) 0.041(3) 0.053(4) -0.021(3) -0.010(3) 0.008(3) C11D 0.042(4) 0.035(3) 0.048(4) -0.013(3) -0.004(3) 0.008(2) C12D 0.036(3) 0.033(3) 0.046(3) -0.006(3) -0.009(3) -0.001(2) C13D 0.041(3) 0.034(3) 0.045(3) -0.009(2) -0.002(3) 0.007(2) C14D 0.040(4) 0.049(4) 0.058(4) -0.016(3) 0.001(3) 0.009(3) C15D 0.042(4) 0.039(3) 0.062(4) -0.015(3) -0.005(3) 0.004(3) C16D 0.045(4) 0.028(3) 0.040(3) -0.008(2) -0.002(3) 0.000(2) C17D 0.041(4) 0.050(4) 0.086(5) -0.040(4) -0.013(4) 0.010(3) C18D 0.051(5) 0.051(4) 0.076(5) -0.032(4) -0.012(4) 0.010(3) O1E 0.063(4) 0.107(6) 0.110(6) -0.035(5) 0.015(4) -0.012(4) O1F 0.061(4) 0.098(5) 0.115(6) -0.030(4) -0.007(4) -0.018(3) O1G 0.097(5) 0.108(6) 0.089(5) -0.009(4) -0.023(4) 0.032(4) O1H 0.122(6) 0.045(3) 0.084(4) 0.003(3) 0.019(4) 0.017(3) O1I 0.110(6) 0.088(5) 0.108(6) 0.009(4) 0.062(5) 0.012(4) O1J 0.059(3) 0.060(3) 0.073(3) 0.011(3) -0.014(3) 0.012(2) N1J 0.070(7) 0.230(17) 0.182(14) 0.047(12) -0.011(8) 0.072(9) C1J 0.088(9) 0.099(8) 0.160(13) 0.046(8) -0.006(8) 0.017(7) O1K 0.049(3) 0.077(4) 0.066(4) 0.006(3) 0.012(3) -0.011(3) N1K 0.145(9) 0.116(7) 0.084(6) 0.014(6) 0.035(6) -0.057(7) C1K 0.106(8) 0.076(6) 0.060(5) 0.000(4) 0.026(5) -0.021(5) O1L 0.082(4) 0.055(3) 0.057(3) -0.009(2) -0.022(3) -0.005(3) N1L 0.154(11) 0.066(6) 0.220(15) -0.053(7) -0.080(10) 0.015(6) C1L 0.070(6) 0.064(5) 0.075(6) -0.022(4) -0.016(4) -0.003(4) O1M 0.073(4) 0.094(5) 0.059(3) 0.011(3) -0.014(3) 0.007(3) N1M 0.066(5) 0.104(6) 0.089(6) 0.011(5) -0.026(4) 0.005(4) C1M 0.074(6) 0.056(4) 0.073(5) 0.007(4) -0.014(5) -0.009(4) O1N 0.058(4) 0.092(5) 0.206(10) -0.042(6) -0.009(5) 0.003(4) O1O 0.124(6) 0.049(4) 0.155(8) -0.012(4) -0.025(6) 0.025(4) C1O 0.22(2) 0.040(6) 0.33(3) 0.021(12) -0.07(2) 0.002(9) O1P 0.085(5) 0.093(5) 0.069(4) -0.028(3) -0.010(4) -0.006(4) C1P 0.120(10) 0.113(9) 0.074(7) -0.038(6) 0.021(7) -0.012(7) O70 0.038(2) 0.0218(16) 0.0198(16) -0.0016(13) -0.0013(14) 0.0013(14) O80 0.043(2) 0.0322(19) 0.043(2) -0.0030(17) -0.0025(19) -0.0052(16) _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 O1G 2.033(10) . ? Zn1 O7D 2.056(6) . ? Zn1 O1E 2.080(11) . ? Zn1 O10 2.097(6) . ? Zn1 O1B 2.120(7) 4_645 ? Zn1 O1F 2.139(10) . ? Zn2 O4D 1.947(8) 2_764 ? Zn2 O8D 1.948(7) . ? Zn2 O10 1.970(6) . ? Zn2 O1A 1.984(7) 3_565 ? Zn3 O2B 1.922(6) 4_645 ? Zn3 O4B 1.933(6) 1_545 ? Zn3 O10 1.977(5) . ? Zn3 O2A 1.990(7) 3_565 ? Zn4 O6 2.043(7) . ? Zn4 O8 2.075(8) 4_655 ? Zn4 O1H 2.080(8) . ? Zn4 O40 2.087(5) . ? Zn4 O4A 2.125(9) . ? Zn4 O1I 2.141(10) . ? Zn5 O6D 1.941(6) . ? Zn5 O7 1.953(6) 4_655 ? Zn5 O40 1.957(6) . ? Zn5 O1D 1.982(7) 3_465 ? Zn6 O3A 1.928(7) . ? Zn6 O40 1.934(6) . ? Zn6 O2D 1.932(8) 3_465 ? Zn6 O1P 1.971(10) . ? Zn7 O3C 2.064(6) . ? Zn7 O1J 2.067(8) . ? Zn7 O1L 2.084(8) . ? Zn7 O70 2.099(5) . ? Zn7 O1K 2.104(8) . ? Zn7 O3 2.164(6) . ? Zn8 O4C 1.954(7) . ? Zn8 O70 1.969(5) . ? Zn8 O5A 1.995(6) . ? Zn8 O8C 1.996(8) 2_675 ? Zn8 O7C 2.441(9) 2_675 ? Zn8 C16C 2.545(11) 2_675 ? Zn9 O2 1.922(6) 4_655 ? Zn9 O4 1.938(6) . ? Zn9 O70 1.961(5) . ? Zn9 O6A 1.985(7) . ? Zn10 O8A 2.011(7) 3_575 ? Zn10 O8B 2.040(10) 4_655 ? Zn10 O6B 2.054(10) . ? Zn10 O80 2.077(6) . ? Zn10 O1O 2.117(10) . ? Zn10 O1N 2.161(11) . ? Zn11 O5C 1.917(8) 3_575 ? Zn11 O5B 1.926(8) . ? Zn11 O80 1.958(6) . ? Zn11 O2C 1.995(7) . ? Zn12 O7B 1.907(8) 4_655 ? Zn12 O80 1.943(6) . ? Zn12 O1C 1.949(7) . ? Zn12 O1M 1.962(9) . ? O1 C7 1.217(11) . ? O2 C7 1.307(11) . ? O2 Zn9 1.922(6) 4_654 ? O3 C8 1.258(10) . ? O4 C8 1.265(11) . ? O5 C15 1.260(11) . ? O6 C15 1.243(12) . ? O7 C16 1.271(11) . ? O7 Zn5 1.953(6) 4_654 ? O8 C16 1.280(12) . ? O8 Zn4 2.075(8) 4_654 ? O10 H10E 0.8500 . ? C1 C2 1.398(13) . ? C1 C6 1.394(13) . ? C1 C17 1.452(13) . ? C2 C3 1.371(13) . ? C2 H2 0.9300 . ? C3 C4 1.399(13) . ? C3 C7 1.500(12) . ? C4 C5 1.393(13) . ? C4 H4 0.9300 . ? C5 C6 1.381(13) . ? C5 C8 1.500(12) . ? C6 H6 0.9300 . ? C9 C10 1.392(14) . ? C9 C14 1.403(14) . ? C9 C18 1.416(12) . ? C10 C11 1.373(12) . ? C10 H10 0.9300 . ? C11 C12 1.406(13) . ? C11 C15 1.502(12) . ? C12 C13 1.376(13) . ? C12 H12 0.9300 . ? C13 C14 1.386(13) . ? C13 C16 1.498(13) . ? C14 H14 0.9300 . ? C17 C18 1.184(14) . ? O1A C7A 1.243(10) . ? O1A Zn2 1.984(7) 3_465 ? O2A C7A 1.265(12) . ? O2A Zn3 1.990(7) 3_465 ? O3A C8A 1.268(12) . ? O4A C8A 1.218(14) . ? O5A C15A 1.242(10) . ? O6A C15A 1.236(12) . ? O7A C16A 1.226(12) . ? O8A C16A 1.272(13) . ? O8A Zn10 2.011(7) 3_475 ? C1A C6A 1.372(15) . ? C1A C2A 1.389(14) . ? C1A C17A 1.418(13) . ? C2A C3A 1.370(12) . ? C2A H2A 0.9300 . ? C3A C4A 1.398(14) . ? C3A C7A 1.498(13) . ? C4A C5A 1.371(15) . ? C4A H4A 0.9300 . ? C5A C6A 1.412(13) . ? C5A C8A 1.498(14) . ? C6A H6A 0.9300 . ? C9A C14A 1.383(14) . ? C9A C10A 1.405(14) . ? C9A C18A 1.426(12) . ? C10A C11A 1.391(12) . ? C10A H10A 0.9300 . ? C11A C12A 1.375(14) . ? C11A C15A 1.539(12) . ? C12A C13A 1.360(13) . ? C12A H12A 0.9300 . ? C13A C14A 1.408(12) . ? C13A C16A 1.525(14) . ? C14A H14A 0.9300 . ? C17A C18A 1.208(14) . ? O1B C7B 1.230(11) . ? O1B Zn1 2.120(7) 4_664 ? O2B C7B 1.281(12) . ? O2B Zn3 1.922(6) 4_664 ? O3B C8B 1.252(11) . ? O4B C8B 1.281(11) . ? O4B Zn3 1.933(6) 1_565 ? O5B C15B 1.268(12) . ? O6B C15B 1.243(13) . ? O7B C16B 1.277(12) . ? O7B Zn12 1.907(8) 4_654 ? O8B C16B 1.248(13) . ? O8B Zn10 2.040(10) 4_654 ? C1B C2B 1.379(15) . ? C1B C6B 1.386(13) . ? C1B C17B 1.411(12) . ? C2B C3B 1.396(13) . ? C2B H2B 0.9300 . ? C3B C4B 1.403(13) . ? C3B C7B 1.522(13) . ? C4B C5B 1.393(13) . ? C4B H4B 0.9300 . ? C5B C6B 1.395(12) . ? C5B C8B 1.506(12) . ? C6B H6B 0.9300 . ? C9B C10B 1.353(16) . ? C9B C14B 1.418(15) . ? C9B C18B 1.435(14) . ? C10B C11B 1.395(14) . ? C10B H10B 0.9300 . ? C11B C12B 1.397(16) . ? C11B C15B 1.456(15) . ? C12B C13B 1.363(16) . ? C12B H12B 0.9300 . ? C13B C14B 1.363(15) . ? C13B C16B 1.498(16) . ? C14B H14B 0.9300 . ? C17B C18B 1.210(14) . ? O1C C7C 1.269(13) . ? O2C C7C 1.238(13) . ? O3C C8C 1.230(12) . ? O4C C8C 1.266(11) . ? O5C C15C 1.238(14) . ? O5C Zn11 1.917(8) 3_475 ? O6C C15C 1.232(18) . ? O7C C16C 1.251(14) . ? O7C Zn8 2.441(9) 2_674 ? O8C C16C 1.278(13) . ? O8C Zn8 1.996(8) 2_674 ? C1C C2C 1.377(14) . ? C1C C6C 1.418(13) . ? C1C C17C 1.427(15) . ? C2C C3C 1.356(14) . ? C2C H2C 0.9300 . ? C3C C4C 1.404(12) . ? C3C C7C 1.546(13) . ? C4C C5C 1.404(13) . ? C4C H4C 0.9300 . ? C5C C6C 1.378(13) . ? C5C C8C 1.501(12) . ? C6C H6C 0.9300 . ? C9C C10C 1.392(15) . ? C9C C14C 1.408(15) . ? C9C C18C 1.443(16) . ? C10C C11C 1.389(15) . ? C10C H10C 0.9300 . ? C11C C12C 1.361(15) . ? C11C C15C 1.496(15) . ? C12C C13C 1.391(13) . ? C12C H12C 0.9300 . ? C13C C14C 1.376(14) . ? C13C C16C 1.502(14) . ? C14C H14C 0.9300 . ? C16C Zn8 2.545(11) 2_674 ? C17C C18C 1.184(16) . ? O40 H40A 0.8500 . ? O1D C7D 1.265(12) . ? O1D Zn5 1.982(7) 3_565 ? O2D C7D 1.256(13) . ? O2D Zn6 1.932(8) 3_565 ? O3D C8D 1.229(14) . ? O4D C8D 1.277(13) . ? O4D Zn2 1.947(8) 2_765 ? O5D C15D 1.227(13) . ? O6D C15D 1.290(12) . ? O7D C16D 1.222(12) . ? O8D C16D 1.278(12) . ? C1D C6D 1.373(15) . ? C1D C2D 1.413(14) . ? C1D C17D 1.423(16) . ? C2D C3D 1.384(14) . ? C2D H2D 0.9300 . ? C3D C4D 1.369(14) . ? C3D C7D 1.515(13) . ? C4D C5D 1.388(15) . ? C4D H4D 0.9300 . ? C5D C6D 1.398(15) . ? C5D C8D 1.495(15) . ? C6D H6D 0.9300 . ? C9D C14D 1.370(14) . ? C9D C10D 1.403(14) . ? C9D C18D 1.447(16) . ? C10D C11D 1.372(14) . ? C10D H10D 0.9300 . ? C11D C12D 1.399(12) . ? C11D C15D 1.497(13) . ? C12D C13D 1.383(13) . ? C12D H12D 0.9300 . ? C13D C14D 1.386(14) . ? C13D C16D 1.510(12) . ? C14D H14D 0.9300 . ? C17D C18D 1.186(16) . ? O1E C1E 1.228(10) . ? N1E C1E 1.304(10) . ? C1E H1E 0.9300 . ? O1F C1F 1.204(9) . ? N1F C1F 1.310(9) . ? C1F H1F 0.9300 . ? O1G C1G 1.173(9) . ? N1G C1G 1.309(9) . ? N1G C3G 1.472(10) . ? N1G C2G 1.502(10) . ? C1G H1G 0.9300 . ? O1H C1H 1.194(9) . ? N1H C1H 1.320(9) . ? N1H C2H 1.500(10) . ? N1H C3H 1.504(10) . ? C1H H1H 0.9300 . ? C2H C4H 1.546(10) . ? O1I C1I 1.204(9) . ? N1I C1I 1.322(10) . ? C1I H1I 0.9300 . ? O1J C1J 1.222(9) . ? N1J C1J 1.293(9) . ? N1J C2J 1.517(10) . ? C1J H1J 0.9300 . ? O1K C1K 1.216(9) . ? N1K C1K 1.281(9) . ? N1K C2K 1.490(10) . ? N1K C4K 1.505(10) . ? C1K H1K 0.9300 . ? C2K C3K 1.537(9) . ? C2K H2K1 0.9700 . ? C2K H2K2 0.9700 . ? C3K H3K1 0.9604 . ? C3K H3K2 0.9605 . ? C3K H3K3 0.9604 . ? C4K C5K 1.534(10) . ? C4K H4K1 0.9700 . ? C4K H4K2 0.9700 . ? C5K H5K1 0.9618 . ? C5K H5K2 0.9616 . ? C5K H5K3 0.9617 . ? O1L C1L 1.237(8) . ? N1L C1L 1.321(9) . ? N1L C3L 1.510(9) . ? N1L C2L 1.515(9) . ? C1L H1L 0.9300 . ? C2L C4L 1.539(10) . ? C2L H2L1 0.9700 . ? C2L H2L2 0.9700 . ? C3L C5L 1.519(10) . ? C3L H3L1 0.9700 . ? C3L H3L2 0.9700 . ? C4L H4L1 0.9606 . ? C4L H4L2 0.9606 . ? C4L H4L3 0.9606 . ? C5L H5L1 0.9603 . ? C5L H5L2 0.9602 . ? C5L H5L3 0.9603 . ? O1M C1M 1.236(9) . ? N1M C1M 1.292(9) . ? N1M C3M 1.486(9) . ? N1M C2M 1.491(9) . ? C1M H1M 0.9300 . ? C2M C5M 1.501(10) . ? C2M H2M1 0.9700 . ? C2M H2M2 0.9700 . ? C3M C4M 1.538(9) . ? C3M H3M1 0.9700 . ? C3M H3M2 0.9700 . ? C4M H4M1 0.9601 . ? C4M H4M2 0.9601 . ? C4M H4M3 0.9601 . ? C5M H5M1 0.9613 . ? C5M H5M2 0.9614 . ? C5M H5M3 0.9613 . ? O1N C1N 1.200(10) . ? N1N C1N 1.294(10) . ? C1N H1N 0.9300 . ? O1O C1O 1.205(10) . ? N1O C1O 1.326(10) . ? N1O C2O 1.499(10) . ? N1O C3O 1.504(10) . ? C1O H1O 0.9300 . ? C2O C5O 1.544(8) . ? C2O H2O1 0.9700 . ? C2O H2O2 0.9700 . ? C3O C4O 1.548(10) . ? C3O H3O1 0.9700 . ? C3O H3O2 0.9700 . ? C4O H4O1 1.0449 . ? C4O H4O2 1.0842 . ? C4O H4O3 1.0406 . ? C5O H5O1 0.9752 . ? C5O H5O2 0.9695 . ? C5O H5O3 0.9693 . ? O1P C1P 1.234(9) . ? N1P1 C1P 1.303(10) . ? N1P1 C2P 1.67(5) . ? N1P2 C1P 1.307(9) . ? N1P2 C3P 1.516(10) . ? N1P2 C2P 1.87(4) . ? C1P H1P 0.9300 . ? O70 H70A 0.8500 . ? O80 H80A 0.8500 . ? 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 O1G Zn1 O7D 94.3(4) . . ? O1G Zn1 O1E 83.9(5) . . ? O7D Zn1 O1E 87.6(4) . . ? O1G Zn1 O10 94.2(3) . . ? O7D Zn1 O10 96.7(2) . . ? O1E Zn1 O10 175.4(3) . . ? O1G Zn1 O1B 167.6(4) . 4_645 ? O7D Zn1 O1B 95.8(3) . 4_645 ? O1E Zn1 O1B 89.3(4) . 4_645 ? O10 Zn1 O1B 91.7(3) . 4_645 ? O1G Zn1 O1F 85.1(5) . . ? O7D Zn1 O1F 177.8(3) . . ? O1E Zn1 O1F 90.2(4) . . ? O10 Zn1 O1F 85.4(3) . . ? O1B Zn1 O1F 84.5(4) 4_645 . ? O4D Zn2 O8D 112.5(3) 2_764 . ? O4D Zn2 O10 123.4(3) 2_764 . ? O8D Zn2 O10 109.9(2) . . ? O4D Zn2 O1A 101.2(3) 2_764 3_565 ? O8D Zn2 O1A 100.4(3) . 3_565 ? O10 Zn2 O1A 106.1(3) . 3_565 ? O2B Zn3 O4B 116.6(3) 4_645 1_545 ? O2B Zn3 O10 115.1(3) 4_645 . ? O4B Zn3 O10 109.4(2) 1_545 . ? O2B Zn3 O2A 98.8(4) 4_645 3_565 ? O4B Zn3 O2A 106.0(3) 1_545 3_565 ? O10 Zn3 O2A 109.8(3) . 3_565 ? O6 Zn4 O8 98.1(3) . 4_655 ? O6 Zn4 O1H 91.3(3) . . ? O8 Zn4 O1H 86.5(3) 4_655 . ? O6 Zn4 O40 93.6(2) . . ? O8 Zn4 O40 92.5(2) 4_655 . ? O1H Zn4 O40 175.1(3) . . ? O6 Zn4 O4A 87.8(4) . . ? O8 Zn4 O4A 171.6(4) 4_655 . ? O1H Zn4 O4A 87.4(4) . . ? O40 Zn4 O4A 93.1(2) . . ? O6 Zn4 O1I 173.1(4) . . ? O8 Zn4 O1I 87.8(4) 4_655 . ? O1H Zn4 O1I 92.6(4) . . ? O40 Zn4 O1I 82.6(3) . . ? O4A Zn4 O1I 86.6(4) . . ? O6D Zn5 O7 106.3(3) . 4_655 ? O6D Zn5 O40 115.6(3) . . ? O7 Zn5 O40 113.3(2) 4_655 . ? O6D Zn5 O1D 106.9(3) . 3_465 ? O7 Zn5 O1D 103.2(3) 4_655 3_465 ? O40 Zn5 O1D 110.6(3) . 3_465 ? O3A Zn6 O40 118.8(2) . . ? O3A Zn6 O2D 106.9(3) . 3_465 ? O40 Zn6 O2D 108.7(3) . 3_465 ? O3A Zn6 O1P 99.7(4) . . ? O40 Zn6 O1P 111.5(4) . . ? O2D Zn6 O1P 110.9(4) 3_465 . ? O3C Zn7 O1J 175.3(3) . . ? O3C Zn7 O1L 90.5(3) . . ? O1J Zn7 O1L 89.5(3) . . ? O3C Zn7 O70 95.6(2) . . ? O1J Zn7 O70 89.1(3) . . ? O1L Zn7 O70 95.6(3) . . ? O3C Zn7 O1K 84.7(3) . . ? O1J Zn7 O1K 90.6(4) . . ? O1L Zn7 O1K 86.8(4) . . ? O70 Zn7 O1K 177.6(3) . . ? O3C Zn7 O3 91.5(2) . . ? O1J Zn7 O3 88.1(3) . . ? O1L Zn7 O3 174.1(3) . . ? O70 Zn7 O3 89.8(2) . . ? O1K Zn7 O3 87.8(3) . . ? O4C Zn8 O70 114.0(3) . . ? O4C Zn8 O5A 100.3(3) . . ? O70 Zn8 O5A 105.6(2) . . ? O4C Zn8 O8C 113.7(3) . 2_675 ? O70 Zn8 O8C 121.2(3) . 2_675 ? O5A Zn8 O8C 97.5(3) . 2_675 ? O4C Zn8 O7C 88.5(3) . 2_675 ? O70 Zn8 O7C 90.8(2) . 2_675 ? O5A Zn8 O7C 156.0(3) . 2_675 ? O8C Zn8 O7C 58.6(3) 2_675 2_675 ? O4C Zn8 C16C 102.0(3) . 2_675 ? O70 Zn8 C16C 107.9(3) . 2_675 ? O5A Zn8 C16C 127.1(3) . 2_675 ? O8C Zn8 C16C 29.7(3) 2_675 2_675 ? O7C Zn8 C16C 29.0(3) 2_675 2_675 ? O2 Zn9 O4 116.3(3) 4_655 . ? O2 Zn9 O70 110.9(2) 4_655 . ? O4 Zn9 O70 113.7(2) . . ? O2 Zn9 O6A 106.6(3) 4_655 . ? O4 Zn9 O6A 98.1(3) . . ? O70 Zn9 O6A 110.2(2) . . ? O8A Zn10 O8B 91.2(4) 3_575 4_655 ? O8A Zn10 O6B 97.1(4) 3_575 . ? O8B Zn10 O6B 167.8(5) 4_655 . ? O8A Zn10 O80 96.2(2) 3_575 . ? O8B Zn10 O80 96.0(3) 4_655 . ? O6B Zn10 O80 92.0(3) . . ? O8A Zn10 O1O 90.3(4) 3_575 . ? O8B Zn10 O1O 84.9(5) 4_655 . ? O6B Zn10 O1O 86.2(4) . . ? O80 Zn10 O1O 173.3(4) . . ? O8A Zn10 O1N 178.4(4) 3_575 . ? O8B Zn10 O1N 88.0(5) 4_655 . ? O6B Zn10 O1N 83.5(5) . . ? O80 Zn10 O1N 85.2(4) . . ? O1O Zn10 O1N 88.2(5) . . ? O5C Zn11 O5B 107.8(3) 3_575 . ? O5C Zn11 O80 122.1(3) 3_575 . ? O5B Zn11 O80 111.2(3) . . ? O5C Zn11 O2C 101.9(3) 3_575 . ? O5B Zn11 O2C 106.0(3) . . ? O80 Zn11 O2C 106.2(3) . . ? O7B Zn12 O80 114.0(3) 4_655 . ? O7B Zn12 O1C 110.7(3) 4_655 . ? O80 Zn12 O1C 111.1(3) . . ? O7B Zn12 O1M 103.7(4) 4_655 . ? O80 Zn12 O1M 109.8(4) . . ? O1C Zn12 O1M 107.0(4) . . ? C7 O2 Zn9 119.2(5) . 4_654 ? C8 O3 Zn7 130.1(6) . . ? C8 O4 Zn9 122.5(6) . . ? C15 O6 Zn4 125.4(6) . . ? C16 O7 Zn5 122.3(6) . 4_654 ? C16 O8 Zn4 131.1(8) . 4_654 ? Zn2 O10 Zn3 112.2(3) . . ? Zn2 O10 Zn1 114.0(3) . . ? Zn3 O10 Zn1 107.6(3) . . ? C2 C1 C6 119.5(8) . . ? C2 C1 C17 121.0(8) . . ? C6 C1 C17 119.5(8) . . ? C3 C2 C1 120.4(8) . . ? C3 C2 H2 119.8 . . ? C1 C2 H2 119.7 . . ? C2 C3 C4 119.9(8) . . ? C2 C3 C7 120.4(8) . . ? C4 C3 C7 119.7(8) . . ? C5 C4 C3 120.0(8) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C6 C5 C4 119.8(8) . . ? C6 C5 C8 118.6(8) . . ? C4 C5 C8 121.5(8) . . ? C5 C6 C1 120.3(8) . . ? C5 C6 H6 119.8 . . ? C1 C6 H6 119.9 . . ? O1 C7 O2 125.5(8) . . ? O1 C7 C3 120.8(8) . . ? O2 C7 C3 113.7(7) . . ? O3 C8 O4 125.7(8) . . ? O3 C8 C5 118.2(8) . . ? O4 C8 C5 116.1(8) . . ? C10 C9 C14 118.8(9) . . ? C10 C9 C18 121.0(9) . . ? C14 C9 C18 120.1(9) . . ? C11 C10 C9 122.3(9) . . ? C11 C10 H10 118.8 . . ? C9 C10 H10 118.8 . . ? C10 C11 C12 118.1(8) . . ? C10 C11 C15 121.2(8) . . ? C12 C11 C15 120.6(8) . . ? C13 C12 C11 120.4(8) . . ? C13 C12 H12 119.8 . . ? C11 C12 H12 119.8 . . ? C14 C13 C12 121.1(9) . . ? C14 C13 C16 118.9(8) . . ? C12 C13 C16 120.0(8) . . ? C13 C14 C9 119.2(9) . . ? C13 C14 H14 120.4 . . ? C9 C14 H14 120.4 . . ? O6 C15 O5 125.3(8) . . ? O6 C15 C11 117.0(8) . . ? O5 C15 C11 117.6(8) . . ? O7 C16 O8 124.7(9) . . ? O7 C16 C13 117.6(8) . . ? O8 C16 C13 117.6(8) . . ? C18 C17 C1 174.0(19) . . ? C17 C18 C9 178.3(19) . . ? C7A O1A Zn2 135.0(7) . 3_465 ? C7A O2A Zn3 127.2(6) . 3_465 ? C8A O3A Zn6 119.3(7) . . ? C8A O4A Zn4 137.2(7) . . ? C15A O5A Zn8 133.1(6) . . ? C15A O6A Zn9 126.7(6) . . ? C16A O8A Zn10 125.0(6) . 3_475 ? C6A C1A C2A 119.5(8) . . ? C6A C1A C17A 119.7(9) . . ? C2A C1A C17A 120.9(9) . . ? C3A C2A C1A 120.5(9) . . ? C3A C2A H2A 119.7 . . ? C1A C2A H2A 119.7 . . ? C2A C3A C4A 119.9(9) . . ? C2A C3A C7A 121.3(8) . . ? C4A C3A C7A 118.9(8) . . ? C5A C4A C3A 120.6(8) . . ? C5A C4A H4A 119.7 . . ? C3A C4A H4A 119.7 . . ? C4A C5A C6A 118.6(9) . . ? C4A C5A C8A 122.5(9) . . ? C6A C5A C8A 118.8(9) . . ? C1A C6A C5A 120.9(9) . . ? C1A C6A H6A 119.5 . . ? C5A C6A H6A 119.6 . . ? O1A C7A O2A 125.7(9) . . ? O1A C7A C3A 117.7(9) . . ? O2A C7A C3A 116.6(7) . . ? O4A C8A O3A 126.4(10) . . ? O4A C8A C5A 118.6(9) . . ? O3A C8A C5A 114.9(9) . . ? C14A C9A C10A 119.3(8) . . ? C14A C9A C18A 120.1(9) . . ? C10A C9A C18A 120.7(9) . . ? C11A C10A C9A 119.0(9) . . ? C11A C10A H10A 120.5 . . ? C9A C10A H10A 120.6 . . ? C12A C11A C10A 120.7(8) . . ? C12A C11A C15A 120.6(7) . . ? C10A C11A C15A 118.7(8) . . ? C13A C12A C11A 121.2(8) . . ? C13A C12A H12A 119.4 . . ? C11A C12A H12A 119.4 . . ? C12A C13A C14A 119.0(8) . . ? C12A C13A C16A 121.7(8) . . ? C14A C13A C16A 119.4(8) . . ? C9A C14A C13A 120.8(9) . . ? C9A C14A H14A 119.7 . . ? C13A C14A H14A 119.6 . . ? O6A C15A O5A 127.6(8) . . ? O6A C15A C11A 117.3(7) . . ? O5A C15A C11A 115.1(8) . . ? O7A C16A O8A 127.2(10) . . ? O7A C16A C13A 117.2(9) . . ? O8A C16A C13A 115.5(8) . . ? C18A C17A C1A 179(2) . . ? C17A C18A C9A 175.8(12) . . ? C7B O1B Zn1 130.0(7) . 4_664 ? C7B O2B Zn3 121.2(6) . 4_664 ? C8B O4B Zn3 119.3(5) . 1_565 ? C15B O5B Zn11 124.6(7) . . ? C15B O6B Zn10 130.9(8) . . ? C16B O7B Zn12 123.2(7) . 4_654 ? C16B O8B Zn10 137.4(7) . 4_654 ? C2B C1B C6B 119.2(8) . . ? C2B C1B C17B 120.4(9) . . ? C6B C1B C17B 120.4(9) . . ? C1B C2B C3B 120.6(9) . . ? C1B C2B H2B 119.7 . . ? C3B C2B H2B 119.7 . . ? C2B C3B C4B 119.8(8) . . ? C2B C3B C7B 119.5(8) . . ? C4B C3B C7B 120.7(8) . . ? C5B C4B C3B 119.9(8) . . ? C5B C4B H4B 120.0 . . ? C3B C4B H4B 120.0 . . ? C6B C5B C4B 118.8(8) . . ? C6B C5B C8B 120.5(8) . . ? C4B C5B C8B 120.6(8) . . ? C5B C6B C1B 121.7(8) . . ? C5B C6B H6B 119.2 . . ? C1B C6B H6B 119.2 . . ? O1B C7B O2B 127.3(9) . . ? O1B C7B C3B 118.1(8) . . ? O2B C7B C3B 114.6(8) . . ? O3B C8B O4B 126.2(8) . . ? O3B C8B C5B 118.4(8) . . ? O4B C8B C5B 115.4(7) . . ? C10B C9B C14B 118.4(9) . . ? C10B C9B C18B 121.7(10) . . ? C14B C9B C18B 119.7(10) . . ? C9B C10B C11B 122.7(10) . . ? C9B C10B H10B 118.7 . . ? C11B C10B H10B 118.6 . . ? C10B C11B C12B 116.9(10) . . ? C10B C11B C15B 122.0(10) . . ? C12B C11B C15B 121.1(9) . . ? C13B C12B C11B 121.4(9) . . ? C13B C12B H12B 119.3 . . ? C11B C12B H12B 119.3 . . ? C12B C13B C14B 120.5(10) . . ? C12B C13B C16B 119.3(10) . . ? C14B C13B C16B 120.2(11) . . ? C13B C14B C9B 119.8(10) . . ? C13B C14B H14B 120.0 . . ? C9B C14B H14B 120.1 . . ? O6B C15B O5B 124.6(9) . . ? O6B C15B C11B 119.2(9) . . ? O5B C15B C11B 116.1(9) . . ? O7B C16B O8B 126.9(9) . . ? O7B C16B C13B 115.4(10) . . ? O8B C16B C13B 117.7(9) . . ? C18B C17B C1B 177.9(18) . . ? C17B C18B C9B 178(2) . . ? C7C O1C Zn12 125.6(6) . . ? C7C O2C Zn11 125.2(7) . . ? C8C O3C Zn7 141.4(6) . . ? C8C O4C Zn8 119.7(6) . . ? C15C O5C Zn11 117.1(8) . 3_475 ? C16C O7C Zn8 80.1(6) . 2_674 ? C16C O8C Zn8 99.7(7) . 2_674 ? C2C C1C C6C 118.4(9) . . ? C2C C1C C17C 124.7(9) . . ? C6C C1C C17C 116.9(9) . . ? C3C C2C C1C 121.3(8) . . ? C3C C2C H2C 119.4 . . ? C1C C2C H2C 119.4 . . ? C2C C3C C4C 121.2(8) . . ? C2C C3C C7C 121.2(8) . . ? C4C C3C C7C 117.6(8) . . ? C3C C4C C5C 118.6(9) . . ? C3C C4C H4C 120.7 . . ? C5C C4C H4C 120.7 . . ? C6C C5C C4C 119.6(8) . . ? C6C C5C C8C 120.7(8) . . ? C4C C5C C8C 119.6(8) . . ? C5C C6C C1C 120.8(8) . . ? C5C C6C H6C 119.6 . . ? C1C C6C H6C 119.6 . . ? O2C C7C O1C 127.0(9) . . ? O2C C7C C3C 117.1(9) . . ? O1C C7C C3C 115.9(9) . . ? O3C C8C O4C 126.3(9) . . ? O3C C8C C5C 117.6(8) . . ? O4C C8C C5C 116.1(8) . . ? C10C C9C C14C 119.1(9) . . ? C10C C9C C18C 118.1(10) . . ? C14C C9C C18C 122.8(9) . . ? C9C C10C C11C 120.6(10) . . ? C9C C10C H10C 119.7 . . ? C11C C10C H10C 119.7 . . ? C12C C11C C10C 119.7(10) . . ? C12C C11C C15C 120.7(9) . . ? C10C C11C C15C 119.5(10) . . ? C11C C12C C13C 120.5(9) . . ? C11C C12C H12C 119.7 . . ? C13C C12C H12C 119.7 . . ? C14C C13C C12C 120.7(9) . . ? C14C C13C C16C 121.0(9) . . ? C12C C13C C16C 118.3(9) . . ? C13C C14C C9C 119.2(9) . . ? C13C C14C H14C 120.4 . . ? C9C C14C H14C 120.4 . . ? O5C C15C O6C 123.6(13) . . ? O5C C15C C11C 118.0(10) . . ? O6C C15C C11C 118.4(12) . . ? O7C C16C O8C 121.5(10) . . ? O7C C16C C13C 120.6(10) . . ? O8C C16C C13C 117.9(9) . . ? O7C C16C Zn8 70.9(6) . 2_674 ? O8C C16C Zn8 50.6(5) . 2_674 ? C13C C16C Zn8 168.2(7) . 2_674 ? C18C C17C C1C 171.8(12) . . ? C17C C18C C9C 170.4(12) . . ? Zn6 O40 Zn5 110.7(3) . . ? Zn6 O40 Zn4 111.3(3) . . ? Zn5 O40 Zn4 114.0(3) . . ? C7D O1D Zn5 126.7(7) . 3_565 ? C7D O2D Zn6 133.7(7) . 3_565 ? C8D O4D Zn2 107.0(7) . 2_765 ? C15D O6D Zn5 108.6(6) . . ? C16D O7D Zn1 136.2(6) . . ? C16D O8D Zn2 122.3(6) . . ? C6D C1D C2D 118.6(10) . . ? C6D C1D C17D 124.5(10) . . ? C2D C1D C17D 116.9(10) . . ? C3D C2D C1D 119.9(10) . . ? C3D C2D H2D 120.1 . . ? C1D C2D H2D 120.0 . . ? C4D C3D C2D 120.7(9) . . ? C4D C3D C7D 122.3(9) . . ? C2D C3D C7D 116.9(9) . . ? C3D C4D C5D 120.1(10) . . ? C3D C4D H4D 120.0 . . ? C5D C4D H4D 119.9 . . ? C4D C5D C6D 119.2(10) . . ? C4D C5D C8D 119.7(10) . . ? C6D C5D C8D 121.0(9) . . ? C1D C6D C5D 121.2(9) . . ? C1D C6D H6D 119.4 . . ? C5D C6D H6D 119.4 . . ? O2D C7D O1D 126.8(9) . . ? O2D C7D C3D 116.4(9) . . ? O1D C7D C3D 116.7(9) . . ? O3D C8D O4D 122.7(11) . . ? O3D C8D C5D 120.0(10) . . ? O4D C8D C5D 117.2(10) . . ? C14D C9D C10D 118.8(9) . . ? C14D C9D C18D 120.1(9) . . ? C10D C9D C18D 121.1(9) . . ? C11D C10D C9D 120.7(9) . . ? C11D C10D H10D 119.6 . . ? C9D C10D H10D 119.6 . . ? C10D C11D C12D 119.5(8) . . ? C10D C11D C15D 121.5(8) . . ? C12D C11D C15D 119.0(9) . . ? C13D C12D C11D 120.3(9) . . ? C13D C12D H12D 119.9 . . ? C11D C12D H12D 119.9 . . ? C14D C13D C12D 119.2(8) . . ? C14D C13D C16D 121.0(8) . . ? C12D C13D C16D 119.8(9) . . ? C9D C14D C13D 121.5(9) . . ? C9D C14D H14D 119.2 . . ? C13D C14D H14D 119.2 . . ? O5D C15D O6D 124.0(9) . . ? O5D C15D C11D 120.7(9) . . ? O6D C15D C11D 115.3(9) . . ? O7D C16D O8D 126.5(8) . . ? O7D C16D C13D 118.8(8) . . ? O8D C16D C13D 114.7(8) . . ? C18D C17D C1D 171.5(11) . . ? C17D C18D C9D 174.4(11) . . ? C1E O1E Zn1 121(2) . . ? O1E C1E N1E 105(4) . . ? O1E C1E H1E 127.1 . . ? N1E C1E H1E 127.8 . . ? C1F O1F Zn1 123.5(11) . . ? O1F C1F N1F 128(2) . . ? O1F C1F H1F 115.4 . . ? N1F C1F H1F 116.1 . . ? C1G O1G Zn1 125.7(10) . . ? C1G N1G C3G 115.5(19) . . ? C1G N1G C2G 121.3(18) . . ? C3G N1G C2G 123(2) . . ? O1G C1G N1G 123.8(16) . . ? O1G C1G H1G 118.0 . . ? N1G C1G H1G 118.2 . . ? C1H O1H Zn4 124.4(9) . . ? C1H N1H C2H 116(2) . . ? C1H N1H C3H 123.3(18) . . ? C2H N1H C3H 120(2) . . ? O1H C1H N1H 120.1(15) . . ? O1H C1H H1H 119.8 . . ? N1H C1H H1H 120.1 . . ? N1H C2H C4H 109(3) . . ? C1I O1I Zn4 124.7(11) . . ? O1I C1I N1I 127(2) . . ? O1I C1I H1I 115.9 . . ? N1I C1I H1I 117.0 . . ? C1J O1J Zn7 124.9(9) . . ? C1J N1J C2J 115.4(19) . . ? O1J C1J N1J 128.0(14) . . ? O1J C1J H1J 116.1 . . ? N1J C1J H1J 115.8 . . ? C1K O1K Zn7 119.4(8) . . ? C1K N1K C2K 119.9(14) . . ? C1K N1K C4K 123.3(14) . . ? C2K N1K C4K 115.4(14) . . ? O1K C1K N1K 125.1(13) . . ? O1K C1K H1K 117.4 . . ? N1K C1K H1K 117.5 . . ? N1K C2K C3K 110.5(13) . . ? N1K C2K H2K1 109.7 . . ? C3K C2K H2K1 109.4 . . ? N1K C2K H2K2 109.5 . . ? C3K C2K H2K2 109.6 . . ? H2K1 C2K H2K2 108.1 . . ? C2K C3K H3K1 109.4 . . ? C2K C3K H3K2 109.6 . . ? H3K1 C3K H3K2 109.4 . . ? C2K C3K H3K3 109.5 . . ? H3K1 C3K H3K3 109.4 . . ? H3K2 C3K H3K3 109.4 . . ? N1K C4K C5K 107.1(17) . . ? N1K C4K H4K1 110.2 . . ? C5K C4K H4K1 110.3 . . ? N1K C4K H4K2 110.4 . . ? C5K C4K H4K2 110.5 . . ? H4K1 C4K H4K2 108.4 . . ? C4K C5K H5K1 110.1 . . ? C4K C5K H5K2 109.2 . . ? H5K1 C5K H5K2 109.3 . . ? C4K C5K H5K3 109.6 . . ? H5K1 C5K H5K3 109.3 . . ? H5K2 C5K H5K3 109.3 . . ? C1L O1L Zn7 123.7(7) . . ? C1L N1L C3L 116.3(12) . . ? C1L N1L C2L 121.7(10) . . ? C3L N1L C2L 114.7(13) . . ? O1L C1L N1L 123.6(12) . . ? O1L C1L H1L 118.2 . . ? N1L C1L H1L 118.2 . . ? N1L C2L C4L 102.5(17) . . ? N1L C2L H2L1 111.3 . . ? C4L C2L H2L1 111.4 . . ? N1L C2L H2L2 111.5 . . ? C4L C2L H2L2 111.0 . . ? H2L1 C2L H2L2 109.2 . . ? N1L C3L C5L 100.3(16) . . ? N1L C3L H3L1 112.2 . . ? C5L C3L H3L1 112.5 . . ? N1L C3L H3L2 111.2 . . ? C5L C3L H3L2 111.1 . . ? H3L1 C3L H3L2 109.4 . . ? C2L C4L H4L1 109.3 . . ? C2L C4L H4L2 109.5 . . ? H4L1 C4L H4L2 109.4 . . ? C2L C4L H4L3 109.8 . . ? H4L1 C4L H4L3 109.4 . . ? H4L2 C4L H4L3 109.4 . . ? C3L C5L H5L1 109.7 . . ? C3L C5L H5L2 108.6 . . ? H5L1 C5L H5L2 109.4 . . ? C3L C5L H5L3 110.2 . . ? H5L1 C5L H5L3 109.4 . . ? H5L2 C5L H5L3 109.5 . . ? C1M O1M Zn12 125.1(8) . . ? C1M N1M C3M 119.4(10) . . ? C1M N1M C2M 120.8(10) . . ? C3M N1M C2M 119.6(10) . . ? O1M C1M N1M 124.0(12) . . ? O1M C1M H1M 118.0 . . ? N1M C1M H1M 118.0 . . ? N1M C2M C5M 110.3(13) . . ? N1M C2M H2M1 109.6 . . ? C5M C2M H2M1 109.4 . . ? N1M C2M H2M2 109.7 . . ? C5M C2M H2M2 109.7 . . ? H2M1 C2M H2M2 108.2 . . ? N1M C3M C4M 109.1(12) . . ? N1M C3M H3M1 109.8 . . ? C4M C3M H3M1 110.1 . . ? N1M C3M H3M2 109.8 . . ? C4M C3M H3M2 109.7 . . ? H3M1 C3M H3M2 108.3 . . ? C3M C4M H4M1 109.3 . . ? C3M C4M H4M2 109.5 . . ? H4M1 C4M H4M2 109.5 . . ? C3M C4M H4M3 109.7 . . ? H4M1 C4M H4M3 109.5 . . ? H4M2 C4M H4M3 109.5 . . ? C2M C5M H5M1 109.7 . . ? C2M C5M H5M2 109.8 . . ? H5M1 C5M H5M2 109.3 . . ? C2M C5M H5M3 109.3 . . ? H5M1 C5M H5M3 109.4 . . ? H5M2 C5M H5M3 109.3 . . ? C1N O1N Zn10 120.6(13) . . ? O1N C1N N1N 117(2) . . ? O1N C1N H1N 121.0 . . ? N1N C1N H1N 121.8 . . ? C1O O1O Zn10 121.5(10) . . ? C1O N1O C2O 122(2) . . ? C1O N1O C3O 121(2) . . ? C2O N1O C3O 112(2) . . ? O1O C1O N1O 111.6(17) . . ? O1O C1O H1O 124.5 . . ? N1O C1O H1O 123.9 . . ? N1O C2O C5O 95(3) . . ? N1O C2O H2O1 111.8 . . ? C5O C2O H2O1 111.1 . . ? N1O C2O H2O2 114.0 . . ? C5O C2O H2O2 115.0 . . ? H2O1 C2O H2O2 109.6 . . ? N1O C3O C4O 98(3) . . ? N1O C3O H3O1 111.9 . . ? C4O C3O H3O1 109.8 . . ? N1O C3O H3O2 112.3 . . ? C4O C3O H3O2 114.7 . . ? H3O1 C3O H3O2 109.9 . . ? C3O C4O H4O1 117.1 . . ? C3O C4O H4O2 122.4 . . ? H4O1 C4O H4O2 99.1 . . ? C3O C4O H4O3 116.5 . . ? H4O1 C4O H4O3 100.2 . . ? H4O2 C4O H4O3 97.5 . . ? C2O C5O H5O1 113.8 . . ? C2O C5O H5O2 109.0 . . ? H5O1 C5O H5O2 108.9 . . ? C2O C5O H5O3 108.8 . . ? H5O1 C5O H5O3 107.7 . . ? H5O2 C5O H5O3 108.6 . . ? C1P O1P Zn6 125.2(9) . . ? C1P N1P1 C2P 125(3) . . ? C1P N1P2 C3P 121(2) . . ? C1P N1P2 C2P 111.3(18) . . ? C3P N1P2 C2P 115(2) . . ? O1P C1P N1P1 119.7(19) . . ? O1P C1P N1P2 124.4(15) . . ? N1P1 C1P N1P2 43.4(17) . . ? O1P C1P H1P 120.2 . . ? N1P1 C1P H1P 120.0 . . ? N1P2 C1P H1P 98.9 . . ? N1P1 C2P N1P2 31.0(15) . . ? Zn9 O70 Zn8 112.2(3) . . ? Zn9 O70 Zn7 109.0(2) . . ? Zn8 O70 Zn7 113.2(2) . . ? Zn12 O80 Zn11 108.0(3) . . ? Zn12 O80 Zn10 114.0(3) . . ? Zn11 O80 Zn10 114.1(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O3C Zn7 O3 C8 -157.6(9) . . . . ? O1J Zn7 O3 C8 27.1(9) . . . . ? O1L Zn7 O3 C8 93(2) . . . . ? O70 Zn7 O3 C8 -62.0(9) . . . . ? O1K Zn7 O3 C8 117.7(9) . . . . ? O2 Zn9 O4 C8 -144.7(8) 4_655 . . . ? O70 Zn9 O4 C8 -14.0(9) . . . . ? O6A Zn9 O4 C8 102.2(8) . . . . ? O8 Zn4 O6 C15 114.0(9) 4_655 . . . ? O1H Zn4 O6 C15 -159.3(9) . . . . ? O40 Zn4 O6 C15 21.0(9) . . . . ? O4A Zn4 O6 C15 -72.0(9) . . . . ? O1I Zn4 O6 C15 -35(3) . . . . ? O4D Zn2 O10 Zn3 111.3(3) 2_764 . . . ? O8D Zn2 O10 Zn3 -112.1(3) . . . . ? O1A Zn2 O10 Zn3 -4.3(4) 3_565 . . . ? O4D Zn2 O10 Zn1 -126.1(3) 2_764 . . . ? O8D Zn2 O10 Zn1 10.5(3) . . . . ? O1A Zn2 O10 Zn1 118.3(3) 3_565 . . . ? O2B Zn3 O10 Zn2 103.2(4) 4_645 . . . ? O4B Zn3 O10 Zn2 -123.3(3) 1_545 . . . ? O2A Zn3 O10 Zn2 -7.2(4) 3_565 . . . ? O2B Zn3 O10 Zn1 -23.0(4) 4_645 . . . ? O4B Zn3 O10 Zn1 110.6(3) 1_545 . . . ? O2A Zn3 O10 Zn1 -133.4(3) 3_565 . . . ? O1G Zn1 O10 Zn2 106.7(4) . . . . ? O7D Zn1 O10 Zn2 11.8(3) . . . . ? O1E Zn1 O10 Zn2 173(5) . . . . ? O1B Zn1 O10 Zn2 -84.2(3) 4_645 . . . ? O1F Zn1 O10 Zn2 -168.6(4) . . . . ? O1G Zn1 O10 Zn3 -128.2(4) . . . . ? O7D Zn1 O10 Zn3 136.9(3) . . . . ? O1E Zn1 O10 Zn3 -62(5) . . . . ? O1B Zn1 O10 Zn3 40.9(3) 4_645 . . . ? O1F Zn1 O10 Zn3 -43.5(4) . . . . ? C6 C1 C2 C3 0(2) . . . . ? C17 C1 C2 C3 -177.7(14) . . . . ? C1 C2 C3 C4 0.2(19) . . . . ? C1 C2 C3 C7 179.2(12) . . . . ? C2 C3 C4 C5 -0.5(17) . . . . ? C7 C3 C4 C5 -179.5(10) . . . . ? C3 C4 C5 C6 0.8(17) . . . . ? C3 C4 C5 C8 -176.8(10) . . . . ? C4 C5 C6 C1 -0.9(19) . . . . ? C8 C5 C6 C1 176.7(12) . . . . ? C2 C1 C6 C5 1(2) . . . . ? C17 C1 C6 C5 178.1(14) . . . . ? Zn9 O2 C7 O1 0.0(16) 4_654 . . . ? Zn9 O2 C7 C3 178.9(7) 4_654 . . . ? C2 C3 C7 O1 -173.1(12) . . . . ? C4 C3 C7 O1 5.9(17) . . . . ? C2 C3 C7 O2 8.0(16) . . . . ? C4 C3 C7 O2 -173.0(10) . . . . ? Zn7 O3 C8 O4 32.0(17) . . . . ? Zn7 O3 C8 C5 -146.0(8) . . . . ? Zn9 O4 C8 O3 14.1(16) . . . . ? Zn9 O4 C8 C5 -167.9(7) . . . . ? C6 C5 C8 O3 177.1(11) . . . . ? C4 C5 C8 O3 -5.3(16) . . . . ? C6 C5 C8 O4 -1.1(16) . . . . ? C4 C5 C8 O4 176.5(10) . . . . ? C14 C9 C10 C11 2(2) . . . . ? C18 C9 C10 C11 179.9(14) . . . . ? C9 C10 C11 C12 -1(2) . . . . ? C9 C10 C11 C15 -178.0(13) . . . . ? C10 C11 C12 C13 0.1(19) . . . . ? C15 C11 C12 C13 176.9(12) . . . . ? C11 C12 C13 C14 1(2) . . . . ? C11 C12 C13 C16 -177.6(12) . . . . ? C12 C13 C14 C9 0(2) . . . . ? C16 C13 C14 C9 178.0(13) . . . . ? C10 C9 C14 C13 -1(2) . . . . ? C18 C9 C14 C13 -179.2(15) . . . . ? Zn4 O6 C15 O5 -29.1(18) . . . . ? Zn4 O6 C15 C11 148.4(8) . . . . ? C10 C11 C15 O6 8.1(18) . . . . ? C12 C11 C15 O6 -168.6(11) . . . . ? C10 C11 C15 O5 -174.3(12) . . . . ? C12 C11 C15 O5 9.1(18) . . . . ? Zn5 O7 C16 O8 3.8(17) 4_654 . . . ? Zn5 O7 C16 C13 -174.9(8) 4_654 . . . ? Zn4 O8 C16 O7 -51.3(17) 4_654 . . . ? Zn4 O8 C16 C13 127.4(10) 4_654 . . . ? C14 C13 C16 O7 170.4(12) . . . . ? C12 C13 C16 O7 -11.5(18) . . . . ? C14 C13 C16 O8 -8.4(19) . . . . ? C12 C13 C16 O8 169.7(12) . . . . ? C2 C1 C17 C18 -111(15) . . . . ? C6 C1 C17 C18 72(16) . . . . ? C1 C17 C18 C9 -141(100) . . . . ? C10 C9 C18 C17 64(100) . . . . ? C14 C9 C18 C17 -117(100) . . . . ? O40 Zn6 O3A C8A 13.8(11) . . . . ? O2D Zn6 O3A C8A 137.1(9) 3_465 . . . ? O1P Zn6 O3A C8A -107.4(9) . . . . ? O6 Zn4 O4A C8A 142.7(15) . . . . ? O8 Zn4 O4A C8A -82(2) 4_655 . . . ? O1H Zn4 O4A C8A -125.9(15) . . . . ? O40 Zn4 O4A C8A 49.3(15) . . . . ? O1I Zn4 O4A C8A -33.1(15) . . . . ? O4C Zn8 O5A C15A 138.2(9) . . . . ? O70 Zn8 O5A C15A 19.5(10) . . . . ? O8C Zn8 O5A C15A -105.9(10) 2_675 . . . ? O7C Zn8 O5A C15A -112.0(9) 2_675 . . . ? C16C Zn8 O5A C15A -108.2(9) 2_675 . . . ? O2 Zn9 O6A C15A 142.9(9) 4_655 . . . ? O4 Zn9 O6A C15A -96.5(9) . . . . ? O70 Zn9 O6A C15A 22.5(9) . . . . ? C6A C1A C2A C3A 2(2) . . . . ? C17A C1A C2A C3A -177.6(15) . . . . ? C1A C2A C3A C4A -2.0(19) . . . . ? C1A C2A C3A C7A 178.1(12) . . . . ? C2A C3A C4A C5A 1.2(18) . . . . ? C7A C3A C4A C5A -178.8(11) . . . . ? C3A C4A C5A C6A -0.9(19) . . . . ? C3A C4A C5A C8A -177.8(11) . . . . ? C2A C1A C6A C5A -2(2) . . . . ? C17A C1A C6A C5A 177.8(15) . . . . ? C4A C5A C6A C1A 1(2) . . . . ? C8A C5A C6A C1A 178.4(13) . . . . ? Zn2 O1A C7A O2A 2.1(18) 3_465 . . . ? Zn2 O1A C7A C3A -177.6(8) 3_465 . . . ? Zn3 O2A C7A O1A 18.7(16) 3_465 . . . ? Zn3 O2A C7A C3A -161.7(7) 3_465 . . . ? C2A C3A C7A O1A -178.5(11) . . . . ? C4A C3A C7A O1A 1.5(15) . . . . ? C2A C3A C7A O2A 1.8(16) . . . . ? C4A C3A C7A O2A -178.2(10) . . . . ? Zn4 O4A C8A O3A -37(2) . . . . ? Zn4 O4A C8A C5A 142.1(10) . . . . ? Zn6 O3A C8A O4A -2.6(19) . . . . ? Zn6 O3A C8A C5A 178.3(8) . . . . ? C4A C5A C8A O4A 170.3(13) . . . . ? C6A C5A C8A O4A -7(2) . . . . ? C4A C5A C8A O3A -10.5(18) . . . . ? C6A C5A C8A O3A 172.7(12) . . . . ? C14A C9A C10A C11A 0(2) . . . . ? C18A C9A C10A C11A 179.5(14) . . . . ? C9A C10A C11A C12A 2.0(18) . . . . ? C9A C10A C11A C15A -179.8(11) . . . . ? C10A C11A C12A C13A -1.6(18) . . . . ? C15A C11A C12A C13A -179.8(10) . . . . ? C11A C12A C13A C14A -0.5(18) . . . . ? C11A C12A C13A C16A 179.1(11) . . . . ? C10A C9A C14A C13A -2(2) . . . . ? C18A C9A C14A C13A 178.5(14) . . . . ? C12A C13A C14A C9A 2(2) . . . . ? C16A C13A C14A C9A -177.4(12) . . . . ? Zn9 O6A C15A O5A -15.0(16) . . . . ? Zn9 O6A C15A C11A 162.2(7) . . . . ? Zn8 O5A C15A O6A -9.2(17) . . . . ? Zn8 O5A C15A C11A 173.6(7) . . . . ? C12A C11A C15A O6A 175.2(10) . . . . ? C10A C11A C15A O6A -3.1(15) . . . . ? C12A C11A C15A O5A -7.3(15) . . . . ? C10A C11A C15A O5A 174.4(10) . . . . ? Zn10 O8A C16A O7A -21.5(18) 3_475 . . . ? Zn10 O8A C16A C13A 162.3(8) 3_475 . . . ? C12A C13A C16A O7A 4.2(18) . . . . ? C14A C13A C16A O7A -176.2(12) . . . . ? C12A C13A C16A O8A -179.2(11) . . . . ? C14A C13A C16A O8A 0.4(17) . . . . ? C6A C1A C17A C18A 14(89) . . . . ? C2A C1A C17A C18A -166(100) . . . . ? C1A C17A C18A C9A 153(83) . . . . ? C14A C9A C18A C17A 7(27) . . . . ? C10A C9A C18A C17A -172(100) . . . . ? O5C Zn11 O5B C15B -129.8(10) 3_575 . . . ? O80 Zn11 O5B C15B 6.6(11) . . . . ? O2C Zn11 O5B C15B 121.6(10) . . . . ? O8A Zn10 O6B C15B 156.7(11) 3_575 . . . ? O8B Zn10 O6B C15B -70.6(19) 4_655 . . . ? O80 Zn10 O6B C15B 60.2(11) . . . . ? O1O Zn10 O6B C15B -113.4(11) . . . . ? O1N Zn10 O6B C15B -24.8(11) . . . . ? C6B C1B C2B C3B 1(2) . . . . ? C17B C1B C2B C3B -178.2(15) . . . . ? C1B C2B C3B C4B -3(2) . . . . ? C1B C2B C3B C7B -179.9(13) . . . . ? C2B C3B C4B C5B 2(2) . . . . ? C7B C3B C4B C5B 179.0(11) . . . . ? C3B C4B C5B C6B 0.3(19) . . . . ? C3B C4B C5B C8B 178.9(11) . . . . ? C4B C5B C6B C1B -2(2) . . . . ? C8B C5B C6B C1B 179.7(13) . . . . ? C2B C1B C6B C5B 1(2) . . . . ? C17B C1B C6B C5B -179.5(14) . . . . ? Zn1 O1B C7B O2B -36.7(19) 4_664 . . . ? Zn1 O1B C7B C3B 140.4(9) 4_664 . . . ? Zn3 O2B C7B O1B -7.8(18) 4_664 . . . ? Zn3 O2B C7B C3B 175.0(8) 4_664 . . . ? C2B C3B C7B O1B -176.6(12) . . . . ? C4B C3B C7B O1B 6.3(18) . . . . ? C2B C3B C7B O2B 0.8(17) . . . . ? C4B C3B C7B O2B -176.3(12) . . . . ? Zn3 O4B C8B O3B -0.9(17) 1_565 . . . ? Zn3 O4B C8B C5B 178.8(8) 1_565 . . . ? C6B C5B C8B O3B 174.2(13) . . . . ? C4B C5B C8B O3B -4.3(18) . . . . ? C6B C5B C8B O4B -5.5(17) . . . . ? C4B C5B C8B O4B 176.0(11) . . . . ? C14B C9B C10B C11B 3(2) . . . . ? C18B C9B C10B C11B 179.6(17) . . . . ? C9B C10B C11B C12B -3(2) . . . . ? C9B C10B C11B C15B 178.8(15) . . . . ? C10B C11B C12B C13B 0(2) . . . . ? C15B C11B C12B C13B 178.1(15) . . . . ? C11B C12B C13B C14B 3(2) . . . . ? C11B C12B C13B C16B -177.5(14) . . . . ? C12B C13B C14B C9B -3(3) . . . . ? C16B C13B C14B C9B 177.8(15) . . . . ? C10B C9B C14B C13B 0(2) . . . . ? C18B C9B C14B C13B -176.8(17) . . . . ? Zn10 O6B C15B O5B -52.1(19) . . . . ? Zn10 O6B C15B C11B 127.9(10) . . . . ? Zn11 O5B C15B O6B 8.8(19) . . . . ? Zn11 O5B C15B C11B -171.2(9) . . . . ? C10B C11B C15B O6B -11(2) . . . . ? C12B C11B C15B O6B 170.5(13) . . . . ? C10B C11B C15B O5B 168.7(13) . . . . ? C12B C11B C15B O5B -10(2) . . . . ? Zn12 O7B C16B O8B -9.4(19) 4_654 . . . ? Zn12 O7B C16B C13B 172.4(9) 4_654 . . . ? Zn10 O8B C16B O7B -24(2) 4_654 . . . ? Zn10 O8B C16B C13B 153.8(11) 4_654 . . . ? C12B C13B C16B O7B -6(2) . . . . ? C14B C13B C16B O7B 174.0(14) . . . . ? C12B C13B C16B O8B 176.0(13) . . . . ? C14B C13B C16B O8B -4(2) . . . . ? C2B C1B C17B C18B -60(100) . . . . ? C6B C1B C17B C18B 120(100) . . . . ? C1B C17B C18B C9B 167(100) . . . . ? C10B C9B C18B C17B 66(27) . . . . ? C14B C9B C18B C17B -118(27) . . . . ? O7B Zn12 O1C C7C 99.6(9) 4_655 . . . ? O80 Zn12 O1C C7C -28.2(10) . . . . ? O1M Zn12 O1C C7C -148.1(9) . . . . ? O5C Zn11 O2C C7C 82.6(9) 3_575 . . . ? O5B Zn11 O2C C7C -164.6(8) . . . . ? O80 Zn11 O2C C7C -46.2(9) . . . . ? O1J Zn7 O3C C8C 148(4) . . . . ? O1L Zn7 O3C C8C -122.5(11) . . . . ? O70 Zn7 O3C C8C -26.9(11) . . . . ? O1K Zn7 O3C C8C 150.7(11) . . . . ? O3 Zn7 O3C C8C 63.1(11) . . . . ? O70 Zn8 O4C C8C -32.1(8) . . . . ? O5A Zn8 O4C C8C -144.5(7) . . . . ? O8C Zn8 O4C C8C 112.5(7) 2_675 . . . ? O7C Zn8 O4C C8C 58.1(7) 2_675 . . . ? C16C Zn8 O4C C8C 83.9(8) 2_675 . . . ? C6C C1C C2C C3C -3.0(17) . . . . ? C17C C1C C2C C3C 176.5(11) . . . . ? C1C C2C C3C C4C 2.7(17) . . . . ? C1C C2C C3C C7C -177.3(10) . . . . ? C2C C3C C4C C5C 0.3(15) . . . . ? C7C C3C C4C C5C -179.7(9) . . . . ? C3C C4C C5C C6C -2.9(15) . . . . ? C3C C4C C5C C8C 179.4(9) . . . . ? C4C C5C C6C C1C 2.6(16) . . . . ? C8C C5C C6C C1C -179.8(9) . . . . ? C2C C1C C6C C5C 0.3(16) . . . . ? C17C C1C C6C C5C -179.2(10) . . . . ? Zn11 O2C C7C O1C 22.5(16) . . . . ? Zn11 O2C C7C C3C -159.4(7) . . . . ? Zn12 O1C C7C O2C 18.6(17) . . . . ? Zn12 O1C C7C C3C -159.5(7) . . . . ? C2C C3C C7C O2C -29.7(15) . . . . ? C4C C3C C7C O2C 150.3(10) . . . . ? C2C C3C C7C O1C 148.6(11) . . . . ? C4C C3C C7C O1C -31.4(14) . . . . ? Zn7 O3C C8C O4C 7.9(18) . . . . ? Zn7 O3C C8C C5C -171.4(7) . . . . ? Zn8 O4C C8C O3C 26.4(13) . . . . ? Zn8 O4C C8C C5C -154.4(6) . . . . ? C6C C5C C8C O3C 166.5(9) . . . . ? C4C C5C C8C O3C -15.9(13) . . . . ? C6C C5C C8C O4C -12.9(13) . . . . ? C4C C5C C8C O4C 164.8(9) . . . . ? C14C C9C C10C C11C 1.6(16) . . . . ? C18C C9C C10C C11C -178.7(10) . . . . ? C9C C10C C11C C12C 0.9(17) . . . . ? C9C C10C C11C C15C -176.5(10) . . . . ? C10C C11C C12C C13C -2.9(16) . . . . ? C15C C11C C12C C13C 174.4(10) . . . . ? C11C C12C C13C C14C 2.5(15) . . . . ? C11C C12C C13C C16C -177.4(10) . . . . ? C12C C13C C14C C9C 0.0(15) . . . . ? C16C C13C C14C C9C 179.8(9) . . . . ? C10C C9C C14C C13C -2.0(15) . . . . ? C18C C9C C14C C13C 178.2(10) . . . . ? Zn11 O5C C15C O6C 1.0(18) 3_475 . . . ? Zn11 O5C C15C C11C -178.5(8) 3_475 . . . ? C12C C11C C15C O5C 7.7(17) . . . . ? C10C C11C C15C O5C -175.0(11) . . . . ? C12C C11C C15C O6C -171.8(12) . . . . ? C10C C11C C15C O6C 5.5(17) . . . . ? Zn8 O7C C16C O8C 1.2(9) 2_674 . . . ? Zn8 O7C C16C C13C -176.9(9) 2_674 . . . ? Zn8 O8C C16C O7C -1.5(11) 2_674 . . . ? Zn8 O8C C16C C13C 176.7(8) 2_674 . . . ? C14C C13C C16C O7C -179.6(10) . . . . ? C12C C13C C16C O7C 0.2(15) . . . . ? C14C C13C C16C O8C 2.2(15) . . . . ? C12C C13C C16C O8C -178.0(9) . . . . ? C14C C13C C16C Zn8 15(4) . . . 2_674 ? C12C C13C C16C Zn8 -166(3) . . . 2_674 ? C2C C1C C17C C18C -179(100) . . . . ? C6C C1C C17C C18C 1(10) . . . . ? C1C C17C C18C C9C -10(15) . . . . ? C10C C9C C18C C17C 11(7) . . . . ? C14C C9C C18C C17C -170(7) . . . . ? O3A Zn6 O40 Zn5 134.5(3) . . . . ? O2D Zn6 O40 Zn5 12.0(4) 3_465 . . . ? O1P Zn6 O40 Zn5 -110.5(4) . . . . ? O3A Zn6 O40 Zn4 6.6(4) . . . . ? O2D Zn6 O40 Zn4 -115.9(3) 3_465 . . . ? O1P Zn6 O40 Zn4 121.5(4) . . . . ? O6D Zn5 O40 Zn6 106.3(3) . . . . ? O7 Zn5 O40 Zn6 -130.7(3) 4_655 . . . ? O1D Zn5 O40 Zn6 -15.4(4) 3_465 . . . ? O6D Zn5 O40 Zn4 -127.3(3) . . . . ? O7 Zn5 O40 Zn4 -4.3(4) 4_655 . . . ? O1D Zn5 O40 Zn4 111.0(3) 3_465 . . . ? O6 Zn4 O40 Zn6 -110.4(3) . . . . ? O8 Zn4 O40 Zn6 151.3(3) 4_655 . . . ? O1H Zn4 O40 Zn6 73(5) . . . . ? O4A Zn4 O40 Zn6 -22.3(3) . . . . ? O1I Zn4 O40 Zn6 63.9(5) . . . . ? O6 Zn4 O40 Zn5 123.6(3) . . . . ? O8 Zn4 O40 Zn5 25.2(3) 4_655 . . . ? O1H Zn4 O40 Zn5 -53(5) . . . . ? O4A Zn4 O40 Zn5 -148.4(3) . . . . ? O1I Zn4 O40 Zn5 -62.2(5) . . . . ? O7 Zn5 O6D C15D 175.2(7) 4_655 . . . ? O40 Zn5 O6D C15D -58.2(8) . . . . ? O1D Zn5 O6D C15D 65.5(8) 3_465 . . . ? O1G Zn1 O7D C16D -130.3(10) . . . . ? O1E Zn1 O7D C16D 146.0(10) . . . . ? O10 Zn1 O7D C16D -35.5(10) . . . . ? O1B Zn1 O7D C16D 56.9(10) 4_645 . . . ? O1F Zn1 O7D C16D 155(10) . . . . ? O4D Zn2 O8D C16D 104.6(8) 2_764 . . . ? O10 Zn2 O8D C16D -37.1(8) . . . . ? O1A Zn2 O8D C16D -148.6(7) 3_565 . . . ? C6D C1D C2D C3D 3.2(16) . . . . ? C17D C1D C2D C3D -179.1(10) . . . . ? C1D C2D C3D C4D -0.1(15) . . . . ? C1D C2D C3D C7D -179.2(9) . . . . ? C2D C3D C4D C5D -4.2(16) . . . . ? C7D C3D C4D C5D 174.9(10) . . . . ? C3D C4D C5D C6D 5.2(16) . . . . ? C3D C4D C5D C8D -177.6(10) . . . . ? C2D C1D C6D C5D -2.1(16) . . . . ? C17D C1D C6D C5D -179.7(11) . . . . ? C4D C5D C6D C1D -2.0(16) . . . . ? C8D C5D C6D C1D -179.2(10) . . . . ? Zn6 O2D C7D O1D -8.7(16) 3_565 . . . ? Zn6 O2D C7D C3D 169.1(7) 3_565 . . . ? Zn5 O1D C7D O2D 13.2(14) 3_565 . . . ? Zn5 O1D C7D C3D -164.6(6) 3_565 . . . ? C4D C3D C7D O2D -160.2(10) . . . . ? C2D C3D C7D O2D 18.9(13) . . . . ? C4D C3D C7D O1D 17.8(14) . . . . ? C2D C3D C7D O1D -163.1(9) . . . . ? Zn2 O4D C8D O3D -6.8(13) 2_765 . . . ? Zn2 O4D C8D C5D 176.8(7) 2_765 . . . ? C4D C5D C8D O3D 1.5(16) . . . . ? C6D C5D C8D O3D 178.6(11) . . . . ? C4D C5D C8D O4D 178.0(10) . . . . ? C6D C5D C8D O4D -4.9(15) . . . . ? C14D C9D C10D C11D 0.5(18) . . . . ? C18D C9D C10D C11D -179.4(12) . . . . ? C9D C10D C11D C12D 0.2(17) . . . . ? C9D C10D C11D C15D 178.5(11) . . . . ? C10D C11D C12D C13D 0.1(16) . . . . ? C15D C11D C12D C13D -178.2(10) . . . . ? C11D C12D C13D C14D -1.1(15) . . . . ? C11D C12D C13D C16D 179.7(9) . . . . ? C10D C9D C14D C13D -1.6(18) . . . . ? C18D C9D C14D C13D 178.4(12) . . . . ? C12D C13D C14D C9D 1.9(17) . . . . ? C16D C13D C14D C9D -178.9(10) . . . . ? Zn5 O6D C15D O5D 1.4(15) . . . . ? Zn5 O6D C15D C11D -179.1(8) . . . . ? C10D C11D C15D O5D 173.3(11) . . . . ? C12D C11D C15D O5D -8.4(17) . . . . ? C10D C11D C15D O6D -6.2(16) . . . . ? C12D C11D C15D O6D 172.1(10) . . . . ? Zn1 O7D C16D O8D 16.5(16) . . . . ? Zn1 O7D C16D C13D -162.1(7) . . . . ? Zn2 O8D C16D O7D 26.8(14) . . . . ? Zn2 O8D C16D C13D -154.6(7) . . . . ? C14D C13D C16D O7D 167.3(10) . . . . ? C12D C13D C16D O7D -13.5(14) . . . . ? C14D C13D C16D O8D -11.5(14) . . . . ? C12D C13D C16D O8D 167.7(9) . . . . ? C6D C1D C17D C18D -162(9) . . . . ? C2D C1D C17D C18D 20(10) . . . . ? C1D C17D C18D C9D -23(23) . . . . ? C14D C9D C18D C17D 3(16) . . . . ? C10D C9D C18D C17D -177(100) . . . . ? O1G Zn1 O1E C1E -134(2) . . . . ? O7D Zn1 O1E C1E -40(2) . . . . ? O10 Zn1 O1E C1E 159(4) . . . . ? O1B Zn1 O1E C1E 56(2) 4_645 . . . ? O1F Zn1 O1E C1E 141(2) . . . . ? Zn1 O1E C1E N1E 145(3) . . . . ? O1G Zn1 O1F C1F -80.8(13) . . . . ? O7D Zn1 O1F C1F -6(11) . . . . ? O1E Zn1 O1F C1F 3.1(13) . . . . ? O10 Zn1 O1F C1F -175.5(13) . . . . ? O1B Zn1 O1F C1F 92.4(13) 4_645 . . . ? Zn1 O1F C1F N1F 177.4(18) . . . . ? O7D Zn1 O1G C1G 66.6(12) . . . . ? O1E Zn1 O1G C1G 153.7(12) . . . . ? O10 Zn1 O1G C1G -30.5(12) . . . . ? O1B Zn1 O1G C1G -148.7(13) 4_645 . . . ? O1F Zn1 O1G C1G -115.6(12) . . . . ? Zn1 O1G C1G N1G 157.3(13) . . . . ? C3G N1G C1G O1G -4(3) . . . . ? C2G N1G C1G O1G -177.0(18) . . . . ? O6 Zn4 O1H C1H -5.3(12) . . . . ? O8 Zn4 O1H C1H 92.8(12) 4_655 . . . ? O40 Zn4 O1H C1H 171(4) . . . . ? O4A Zn4 O1H C1H -93.0(12) . . . . ? O1I Zn4 O1H C1H -179.5(12) . . . . ? Zn4 O1H C1H N1H 175.2(12) . . . . ? C2H N1H C1H O1H -178(2) . . . . ? C3H N1H C1H O1H 14(3) . . . . ? C1H N1H C2H C4H -51(4) . . . . ? C3H N1H C2H C4H 117(3) . . . . ? O6 Zn4 O1I C1I -136(2) . . . . ? O8 Zn4 O1I C1I 74.6(14) 4_655 . . . ? O1H Zn4 O1I C1I -11.8(14) . . . . ? O40 Zn4 O1I C1I 167.4(14) . . . . ? O4A Zn4 O1I C1I -99.0(14) . . . . ? Zn4 O1I C1I N1I -152(2) . . . . ? O3C Zn7 O1J C1J 19(5) . . . . ? O1L Zn7 O1J C1J -69.9(17) . . . . ? O70 Zn7 O1J C1J -165.5(16) . . . . ? O1K Zn7 O1J C1J 17.0(17) . . . . ? O3 Zn7 O1J C1J 104.7(16) . . . . ? Zn7 O1J C1J N1J -161.9(19) . . . . ? C2J N1J C1J O1J -26(3) . . . . ? O3C Zn7 O1K C1K -56.0(12) . . . . ? O1J Zn7 O1K C1K 123.8(12) . . . . ? O1L Zn7 O1K C1K -146.7(12) . . . . ? O70 Zn7 O1K C1K 41(8) . . . . ? O3 Zn7 O1K C1K 35.7(12) . . . . ? Zn7 O1K C1K N1K 153.4(16) . . . . ? C2K N1K C1K O1K -179.5(16) . . . . ? C4K N1K C1K O1K 15(3) . . . . ? C1K N1K C2K C3K 92(2) . . . . ? C4K N1K C2K C3K -100.8(19) . . . . ? C1K N1K C4K C5K -92(2) . . . . ? C2K N1K C4K C5K 101(2) . . . . ? O3C Zn7 O1L C1L 3.1(11) . . . . ? O1J Zn7 O1L C1L 178.3(12) . . . . ? O70 Zn7 O1L C1L -92.6(11) . . . . ? O1K Zn7 O1L C1L 87.7(11) . . . . ? O3 Zn7 O1L C1L 113(2) . . . . ? Zn7 O1L C1L N1L -155.0(16) . . . . ? C3L N1L C1L O1L -147.4(15) . . . . ? C2L N1L C1L O1L 1(3) . . . . ? C1L N1L C2L C4L 93(2) . . . . ? C3L N1L C2L C4L -118(2) . . . . ? C1L N1L C3L C5L -122(2) . . . . ? C2L N1L C3L C5L 87(2) . . . . ? O7B Zn12 O1M C1M -141.5(11) 4_655 . . . ? O80 Zn12 O1M C1M -19.3(12) . . . . ? O1C Zn12 O1M C1M 101.4(11) . . . . ? Zn12 O1M C1M N1M 160.7(11) . . . . ? C3M N1M C1M O1M -178.3(12) . . . . ? C2M N1M C1M O1M -5(2) . . . . ? C1M N1M C2M C5M -94.6(16) . . . . ? C3M N1M C2M C5M 79.2(17) . . . . ? C1M N1M C3M C4M -108.8(14) . . . . ? C2M N1M C3M C4M 77.4(16) . . . . ? O8A Zn10 O1N C1N -10(23) 3_575 . . . ? O8B Zn10 O1N C1N 50.1(18) 4_655 . . . ? O6B Zn10 O1N C1N -121.2(18) . . . . ? O80 Zn10 O1N C1N 146.3(18) . . . . ? O1O Zn10 O1N C1N -34.8(18) . . . . ? Zn10 O1N C1N N1N 175.0(17) . . . . ? O8A Zn10 O1O C1O -5(2) 3_575 . . . ? O8B Zn10 O1O C1O 86(2) 4_655 . . . ? O6B Zn10 O1O C1O -102(2) . . . . ? O80 Zn10 O1O C1O -176(4) . . . . ? O1N Zn10 O1O C1O 175(3) . . . . ? Zn10 O1O C1O N1O -163.5(18) . . . . ? C2O N1O C1O O1O -179(3) . . . . ? C3O N1O C1O O1O -26(4) . . . . ? C1O N1O C2O C5O -70(4) . . . . ? C3O N1O C2O C5O 135(3) . . . . ? C1O N1O C3O C4O 91(4) . . . . ? C2O N1O C3O C4O -114(3) . . . . ? O3A Zn6 O1P C1P 140.5(14) . . . . ? O40 Zn6 O1P C1P 14.2(15) . . . . ? O2D Zn6 O1P C1P -107.2(14) 3_465 . . . ? Zn6 O1P C1P N1P1 147(2) . . . . ? Zn6 O1P C1P N1P2 -161.2(13) . . . . ? C2P N1P1 C1P O1P 178(3) . . . . ? C2P N1P1 C1P N1P2 68(4) . . . . ? C3P N1P2 C1P O1P -5(3) . . . . ? C2P N1P2 C1P O1P -145.7(17) . . . . ? C3P N1P2 C1P N1P1 93(3) . . . . ? C2P N1P2 C1P N1P1 -47(3) . . . . ? C1P N1P1 C2P N1P2 -60(3) . . . . ? C1P N1P2 C2P N1P1 50(2) . . . . ? C3P N1P2 C2P N1P1 -93(3) . . . . ? O2 Zn9 O70 Zn8 -125.4(3) 4_655 . . . ? O4 Zn9 O70 Zn8 101.3(3) . . . . ? O6A Zn9 O70 Zn8 -7.6(3) . . . . ? O2 Zn9 O70 Zn7 108.4(3) 4_655 . . . ? O4 Zn9 O70 Zn7 -24.9(3) . . . . ? O6A Zn9 O70 Zn7 -133.8(3) . . . . ? O4C Zn8 O70 Zn9 -114.8(3) . . . . ? O5A Zn8 O70 Zn9 -5.7(3) . . . . ? O8C Zn8 O70 Zn9 103.4(3) 2_675 . . . ? O7C Zn8 O70 Zn9 156.5(3) 2_675 . . . ? C16C Zn8 O70 Zn9 132.7(3) 2_675 . . . ? O4C Zn8 O70 Zn7 9.1(4) . . . . ? O5A Zn8 O70 Zn7 118.2(3) . . . . ? O8C Zn8 O70 Zn7 -132.6(3) 2_675 . . . ? O7C Zn8 O70 Zn7 -79.6(3) 2_675 . . . ? C16C Zn8 O70 Zn7 -103.4(3) 2_675 . . . ? O3C Zn7 O70 Zn9 134.7(3) . . . . ? O1J Zn7 O70 Zn9 -44.9(3) . . . . ? O1L Zn7 O70 Zn9 -134.2(3) . . . . ? O1K Zn7 O70 Zn9 38(8) . . . . ? O3 Zn7 O70 Zn9 43.3(2) . . . . ? O3C Zn7 O70 Zn8 9.1(3) . . . . ? O1J Zn7 O70 Zn8 -170.5(3) . . . . ? O1L Zn7 O70 Zn8 100.1(3) . . . . ? O1K Zn7 O70 Zn8 -88(8) . . . . ? O3 Zn7 O70 Zn8 -82.4(2) . . . . ? O7B Zn12 O80 Zn11 -127.7(4) 4_655 . . . ? O1C Zn12 O80 Zn11 -1.7(4) . . . . ? O1M Zn12 O80 Zn11 116.5(4) . . . . ? O7B Zn12 O80 Zn10 0.2(4) 4_655 . . . ? O1C Zn12 O80 Zn10 126.2(4) . . . . ? O1M Zn12 O80 Zn10 -115.7(4) . . . . ? O5C Zn11 O80 Zn12 -89.9(4) 3_575 . . . ? O5B Zn11 O80 Zn12 141.0(3) . . . . ? O2C Zn11 O80 Zn12 26.0(4) . . . . ? O5C Zn11 O80 Zn10 142.2(4) 3_575 . . . ? O5B Zn11 O80 Zn10 13.1(4) . . . . ? O2C Zn11 O80 Zn10 -101.8(3) . . . . ? O8A Zn10 O80 Zn12 107.4(3) 3_575 . . . ? O8B Zn10 O80 Zn12 15.6(4) 4_655 . . . ? O6B Zn10 O80 Zn12 -155.2(4) . . . . ? O1O Zn10 O80 Zn12 -82(4) . . . . ? O1N Zn10 O80 Zn12 -71.9(5) . . . . ? O8A Zn10 O80 Zn11 -127.9(3) 3_575 . . . ? O8B Zn10 O80 Zn11 140.3(4) 4_655 . . . ? O6B Zn10 O80 Zn11 -30.5(4) . . . . ? O1O Zn10 O80 Zn11 43(4) . . . . ? O1N Zn10 O80 Zn11 52.8(5) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.137 _refine_diff_density_min -0.702 _refine_diff_density_rms 0.233