# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_contact_author_name 'Dr. Denis G. Samsonenko' _publ_contact_author_address ;Institute of Inorganic Chemistry SB RAS Acad. Lavrentiev Ave., 3 Novosibirsk, 630090 Rusiia ; _publ_contact_author_email denis@niic.nsc.ru _publ_contact_author_phone '7 (383) 3165845' _publ_contact_author_fax '7 (383) 3309489' loop_ _publ_author_name _publ_author_address S.A.Sapchenko ;Institute of Inorganic Chemistry SB RAS Acad. Lavrentiev Ave., 3 Novosibirsk, 630090 Rusiia ; D.G.Samsonenko ;Institute of Inorganic Chemistry SB RAS Acad. Lavrentiev Ave., 3 Novosibirsk, 630090 Rusiia ; D.N.Dybtsev ;Institute of Inorganic Chemistry SB RAS Acad. Lavrentiev Ave., 3 Novosibirsk, 630090 Rusiia ; M.S.Melgunov ;Boreskov Institute of Catalysis SB RAS Acad. Lavrentiev Ave., 5 630090, Novosibirsk Russia ; ; V.P.Fedin ; ;Institute of Inorganic Chemistry SB RAS Acad. Lavrentiev Ave., 3 Novosibirsk, 630090 Rusiia ; data_compound1 _database_code_depnum_ccdc_archive 'CCDC 787927' #TrackingRef '2065_web_deposit_cif_file_0_DenisG.Samsonenko_1281333071.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_structural '(Zn4 (C3 H7 N O) (C6 H12 N4)2 (C12 H6 O4)4) . 5(C3 H7 N O) . (H2 O)' _chemical_formula_sum 'C78 H92 N14 O23 Zn4' _chemical_formula_weight 1855.14 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.3274(5) _cell_length_b 30.5413(19) _cell_length_c 24.7472(15) _cell_angle_alpha 90.00 _cell_angle_beta 98.232(1) _cell_angle_gamma 90.00 _cell_volume 9221.2(9) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9823 _cell_measurement_theta_min 2.58 _cell_measurement_theta_max 25.39 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.336 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3848 _exptl_absorpt_coefficient_mu 1.103 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7192 _exptl_absorpt_correction_T_max 0.9268 _exptl_absorpt_process_details 'SADABS (Bruker-AXS, 2004)' _exptl_special_details ; ? ; _diffrn_radiation_probe x-ray _diffrn_ambient_temperature 150(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 'Bruker Nonius X8Apex CCD' _diffrn_measurement_method '\f scans' _diffrn_detector_area_resol_mean 25 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 57408 _diffrn_reflns_av_R_equivalents 0.0555 _diffrn_reflns_av_sigmaI/netI 0.0722 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 26.39 _reflns_number_total 18509 _reflns_number_gt 13012 _reflns_threshold_expression >2\s(I) _computing_data_collection 'APEX2 (Bruker-AXS, 2004)' _computing_cell_refinement 'SAINT (Bruker-AXS, 2004)' _computing_data_reduction 'SAINT (Bruker-AXS, 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1998)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1998)' _computing_molecular_graphics 'SHELXTL (Bruker-AXS, 2004)' _computing_publication_material 'CIFTAB-97 (Sheldrick, 1998)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1029P)^2^+125.1549P] 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 0 _refine_ls_number_reflns 18509 _refine_ls_number_parameters 1090 _refine_ls_number_restraints 299 _refine_ls_R_factor_all 0.1451 _refine_ls_R_factor_gt 0.1079 _refine_ls_wR_factor_ref 0.2973 _refine_ls_wR_factor_gt 0.2833 _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_restrained_S_all 1.115 _refine_ls_shift/su_max 0.000 _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 0.57587(7) 0.26574(3) 0.20133(3) 0.0174(2) Uani 1 1 d . . . Zn2 Zn 0.37240(7) 0.27439(3) 0.24839(4) 0.0179(2) Uani 1 1 d . . . Zn3 Zn 0.28292(9) 0.35266(3) 0.56212(4) 0.0298(3) Uani 1 1 d . . . Zn4 Zn 0.19285(9) 0.36963(3) 0.41863(4) 0.0323(3) Uani 1 1 d . . . N11 N 0.7089(5) 0.2594(2) 0.1597(3) 0.0199(14) Uani 1 1 d . . . N12 N 0.7934(5) 0.2096(2) 0.0995(3) 0.0222(14) Uani 1 1 d . . . N13 N 0.9078(7) 0.2593(3) 0.1608(4) 0.049(3) Uani 1 1 d . . . N14 N 0.7887(7) 0.2888(2) 0.0822(4) 0.036(2) Uani 1 1 d . . . C11 C 0.7040(7) 0.2153(3) 0.1332(3) 0.0206(16) Uani 1 1 d . . . H11A H 0.7099 0.1923 0.1617 0.025 Uiso 1 1 calc R . . H11B H 0.6323 0.2118 0.1098 0.025 Uiso 1 1 calc R . . C12 C 0.8186(7) 0.2641(4) 0.1947(4) 0.040(3) Uani 1 1 d . . . H12A H 0.8237 0.2932 0.2125 0.049 Uiso 1 1 calc R . . H12B H 0.8265 0.2415 0.2236 0.049 Uiso 1 1 calc R . . C13 C 0.7011(8) 0.2935(3) 0.1151(4) 0.030(2) Uani 1 1 d . . . H13A H 0.6296 0.2906 0.0914 0.036 Uiso 1 1 calc R . . H13B H 0.7046 0.3230 0.1316 0.036 Uiso 1 1 calc R . . C14 C 0.8994(8) 0.2158(4) 0.1354(4) 0.037(2) Uani 1 1 d . . . H14A H 0.9073 0.1932 0.1643 0.044 Uiso 1 1 calc R . . H14B H 0.9601 0.2120 0.1135 0.044 Uiso 1 1 calc R . . C15 C 0.7828(8) 0.2453(3) 0.0575(4) 0.0287(19) Uani 1 1 d . . . H15A H 0.8421 0.2423 0.0347 0.034 Uiso 1 1 calc R . . H15B H 0.7119 0.2422 0.0334 0.034 Uiso 1 1 calc R . . C16 C 0.8914(9) 0.2929(4) 0.1173(5) 0.050(3) Uani 1 1 d . . . H16A H 0.8956 0.3223 0.1343 0.060 Uiso 1 1 calc R . . H16B H 0.9517 0.2906 0.0949 0.060 Uiso 1 1 calc R . . N21 N 0.2393(5) 0.2765(2) 0.2904(3) 0.0215(14) Uani 1 1 d . . . N22 N 0.1673(6) 0.3151(2) 0.3637(3) 0.0226(14) Uani 1 1 d . . . N23 N 0.1474(8) 0.2361(3) 0.3545(4) 0.048(3) Uani 1 1 d . . . N24 N 0.0415(7) 0.2844(5) 0.2895(4) 0.065(4) Uani 1 1 d . . . C21 C 0.2561(6) 0.3134(3) 0.3297(3) 0.0187(16) Uani 1 1 d . . . H21A H 0.3273 0.3098 0.3534 0.022 Uiso 1 1 calc R . . H21B H 0.2582 0.3413 0.3095 0.022 Uiso 1 1 calc R . . C22 C 0.2337(8) 0.2352(3) 0.3205(4) 0.033(2) Uani 1 1 d . . . H22A H 0.2205 0.2107 0.2943 0.040 Uiso 1 1 calc R . . H22B H 0.3049 0.2300 0.3437 0.040 Uiso 1 1 calc R . . C23 C 0.1302(8) 0.2830(5) 0.2557(4) 0.049(3) Uani 1 1 d . . . H23A H 0.1311 0.3108 0.2351 0.058 Uiso 1 1 calc R . . H23B H 0.1166 0.2588 0.2290 0.058 Uiso 1 1 calc R . . C24 C 0.1678(8) 0.2721(3) 0.3948(4) 0.033(2) Uani 1 1 d . . . H24A H 0.2395 0.2679 0.4179 0.039 Uiso 1 1 calc R . . H24B H 0.1099 0.2725 0.4188 0.039 Uiso 1 1 calc R . . C25 C 0.0611(8) 0.3204(4) 0.3277(4) 0.046(3) Uani 1 1 d . . . H25A H 0.0010 0.3217 0.3503 0.055 Uiso 1 1 calc R . . H25B H 0.0613 0.3482 0.3073 0.055 Uiso 1 1 calc R . . C26 C 0.0435(10) 0.2428(5) 0.3203(6) 0.074(5) Uani 1 1 d . . . H26A H -0.0159 0.2431 0.3433 0.089 Uiso 1 1 calc R . . H26B H 0.0295 0.2182 0.2943 0.089 Uiso 1 1 calc R . . O11 O 0.4865(5) 0.2616(2) 0.3163(2) 0.0282(13) Uani 1 1 d . . . O12 O 0.6430(5) 0.2676(2) 0.2801(2) 0.0264(13) Uani 1 1 d U . . C101 C 0.5895(7) 0.2622(3) 0.3198(3) 0.0231(17) Uani 1 1 d . . . C102 C 0.6556(7) 0.2558(3) 0.3752(3) 0.0226(17) Uani 1 1 d . . . C103 C 0.6038(6) 0.2486(3) 0.4206(3) 0.0242(18) Uani 1 1 d . . . H103 H 0.5260 0.2480 0.4165 0.029 Uiso 1 1 calc R . . C104 C 0.6633(6) 0.2424(3) 0.4716(3) 0.0216(17) Uani 1 1 d . . . C105 C 0.6145(7) 0.2352(4) 0.5188(4) 0.035(2) Uani 1 1 d . . . H105 H 0.5369 0.2336 0.5156 0.042 Uiso 1 1 calc R . . C106 C 0.6749(7) 0.2303(4) 0.5688(4) 0.034(2) Uani 1 1 d . . . H106 H 0.6393 0.2260 0.6000 0.041 Uiso 1 1 calc R . . C107 C 0.7900(7) 0.2317(3) 0.5745(3) 0.0238(17) Uani 1 1 d . . . C108 C 0.8438(7) 0.2383(3) 0.5310(3) 0.0236(17) Uani 1 1 d . . . H108 H 0.9216 0.2395 0.5356 0.028 Uiso 1 1 calc R . . C109 C 0.7800(6) 0.2438(3) 0.4771(3) 0.0224(17) Uani 1 1 d . . . C110 C 0.8307(7) 0.2521(3) 0.4311(3) 0.031(2) Uani 1 1 d . . . H110 H 0.9084 0.2530 0.4346 0.038 Uiso 1 1 calc R . . C111 C 0.7703(7) 0.2589(3) 0.3813(3) 0.032(2) Uani 1 1 d . . . H111 H 0.8057 0.2657 0.3507 0.039 Uiso 1 1 calc R . . C112 C 0.8566(7) 0.2272(3) 0.6307(3) 0.0224(17) Uani 1 1 d . . . O13 O 0.9586(5) 0.2350(2) 0.6351(2) 0.0275(13) Uani 1 1 d . . . O14 O 0.8070(5) 0.2160(2) 0.6689(2) 0.0342(15) Uani 1 1 d . . . O21 O 0.3714(5) 0.2098(2) 0.2320(3) 0.0352(15) Uani 1 1 d . . . O22 O 0.5408(5) 0.20075(19) 0.2111(3) 0.0299(14) Uani 1 1 d . . . C201 C 0.4487(7) 0.1864(3) 0.2189(3) 0.0226(17) Uani 1 1 d . . . C202 C 0.4289(8) 0.1383(3) 0.2128(4) 0.030(2) Uani 1 1 d . . . C203 C 0.3294(10) 0.1207(4) 0.2251(6) 0.061(4) Uani 1 1 d . . . H203 H 0.2795 0.1393 0.2400 0.073 Uiso 1 1 calc R . . C204 C 0.3034(11) 0.0782(4) 0.2160(7) 0.071(4) Uani 1 1 d . . . H204 H 0.2360 0.0673 0.2249 0.085 Uiso 1 1 calc R . . C205 C 0.3755(12) 0.0497(3) 0.1933(5) 0.058(3) Uani 1 1 d . . . C206 C 0.3489(14) 0.0061(4) 0.1805(6) 0.072(4) Uani 1 1 d . . . H206 H 0.2818 -0.0055 0.1890 0.086 Uiso 1 1 calc R . . C207 C 0.4175(15) -0.0203(4) 0.1561(6) 0.073(4) Uani 1 1 d DU . . C208 C 0.5124(15) -0.0034(5) 0.1443(6) 0.082(4) Uani 1 1 d U . . H208 H 0.5589 -0.0219 0.1269 0.099 Uiso 1 1 calc R . . C209 C 0.5466(14) 0.0397(4) 0.1561(6) 0.072(4) Uani 1 1 d U . . H209 H 0.6159 0.0497 0.1486 0.086 Uiso 1 1 calc R . . C210 C 0.4750(10) 0.0680(3) 0.1796(5) 0.046(3) Uani 1 1 d . . . C211 C 0.5005(9) 0.1117(3) 0.1914(4) 0.036(2) Uani 1 1 d . . . H211 H 0.5689 0.1230 0.1844 0.043 Uiso 1 1 calc R . . C212 C 0.3788(14) -0.0659(4) 0.1389(7) 0.094(5) Uani 1 1 d DU . . O23 O 0.4406(14) -0.0874(4) 0.1129(6) 0.134(5) Uani 1 1 d DU . . O24 O 0.2949(11) -0.0806(4) 0.1536(6) 0.109(4) Uani 1 1 d DU . . O31 O 0.4257(5) 0.3370(2) 0.2542(3) 0.0334(15) Uani 1 1 d . . . O32 O 0.5629(6) 0.3323(2) 0.2045(3) 0.0375(16) Uani 1 1 d . . . C301 C 0.5073(8) 0.3518(3) 0.2350(4) 0.032(2) Uani 1 1 d . . . C302 C 0.5413(9) 0.3983(3) 0.2515(4) 0.041(2) Uani 1 1 d . . . C303 C 0.4884(9) 0.4211(3) 0.2878(4) 0.040(2) Uani 1 1 d . . . H303 H 0.4277 0.4082 0.3016 0.049 Uiso 1 1 calc R . . C304 C 0.5231(11) 0.4630(3) 0.3047(5) 0.050(3) Uani 1 1 d . . . C305 C 0.4783(12) 0.4869(4) 0.3453(5) 0.062(4) Uani 1 1 d . . . H305 H 0.4204 0.4744 0.3617 0.075 Uiso 1 1 calc R . . C306 C 0.5167(13) 0.5274(4) 0.3613(6) 0.071(4) Uani 1 1 d . . . H306 H 0.4834 0.5430 0.3878 0.085 Uiso 1 1 calc R . . C307 C 0.6030(14) 0.5461(4) 0.3398(6) 0.074(5) Uani 1 1 d . . . C308 C 0.6537(12) 0.5248(4) 0.3024(6) 0.067(4) Uani 1 1 d U . . H308 H 0.7144 0.5376 0.2887 0.080 Uiso 1 1 calc R . . C309 C 0.6139(12) 0.4823(4) 0.2840(6) 0.066(4) Uani 1 1 d . . . C310 C 0.6656(14) 0.4581(5) 0.2466(7) 0.080(4) Uani 1 1 d U . . H310 H 0.7265 0.4704 0.2325 0.096 Uiso 1 1 calc R . . C311 C 0.6300(13) 0.4172(4) 0.2300(6) 0.072(4) Uani 1 1 d U . . H311 H 0.6651 0.4016 0.2042 0.086 Uiso 1 1 calc R . . C312 C 0.6573(12) 0.5906(4) 0.3606(6) 0.065(4) Uani 1 1 d . . . O33 O 0.7211(8) 0.6088(3) 0.3368(4) 0.074(3) Uani 1 1 d . . . O34 O 0.6225(9) 0.6031(3) 0.4040(5) 0.090(4) Uani 1 1 d . . . O41 O 0.3550(6) 0.3670(2) 0.4265(3) 0.0384(16) Uani 1 1 d . . . O42 O 0.3753(6) 0.3340(2) 0.5074(3) 0.0375(16) Uani 1 1 d . . . C401 C 0.4118(7) 0.3527(3) 0.4683(4) 0.029(2) Uani 1 1 d . . . C402 C 0.5332(8) 0.3567(3) 0.4698(5) 0.043(3) Uani 1 1 d . . . C403 C 0.6026(10) 0.3518(3) 0.5170(6) 0.051(3) Uani 1 1 d . . . H403 H 0.5744 0.3465 0.5501 0.061 Uiso 1 1 calc R . . C404 C 0.7227(10) 0.3546(3) 0.5169(4) 0.042(3) Uani 1 1 d . . . C405 C 0.7913(9) 0.3484(4) 0.5636(5) 0.051(3) Uani 1 1 d . . . H405 H 0.7636 0.3435 0.5970 0.061 Uiso 1 1 calc R . . C406 C 0.9020(9) 0.3492(4) 0.5620(5) 0.052(3) Uani 1 1 d . . . H406 H 0.9515 0.3460 0.5949 0.062 Uiso 1 1 calc R . . C407 C 0.9443(8) 0.3549(3) 0.5107(5) 0.038(2) Uani 1 1 d . . . C408 C 0.8757(9) 0.3607(3) 0.4653(5) 0.044(3) Uani 1 1 d . . . H408 H 0.9038 0.3643 0.4318 0.053 Uiso 1 1 calc R . . C409 C 0.7538(10) 0.3616(3) 0.4655(4) 0.040(2) Uani 1 1 d . . . C410 C 0.6834(10) 0.3667(4) 0.4174(5) 0.049(3) Uani 1 1 d . . . H410 H 0.7110 0.3710 0.3838 0.059 Uiso 1 1 calc R . . C411 C 0.5749(10) 0.3656(4) 0.4189(5) 0.051(3) Uani 1 1 d . . . H411 H 0.5251 0.3707 0.3865 0.061 Uiso 1 1 calc R . . C412 C 1.0636(7) 0.3517(3) 0.5111(4) 0.0281(19) Uani 1 1 d . . . O43 O 1.1232(5) 0.3588(2) 0.5563(3) 0.0323(14) Uani 1 1 d . . . O44 O 1.1016(5) 0.3408(2) 0.4688(3) 0.0345(15) Uani 1 1 d . . . O1D O 0.2247(11) 0.4209(3) 0.4870(5) 0.100(3) Uani 1 1 d U . . C1D C 0.2721(18) 0.4534(5) 0.4740(9) 0.108(4) Uani 1 1 d U . . H1D H 0.3181 0.4517 0.4464 0.130 Uiso 1 1 calc R . . N1D N 0.2590(14) 0.4909(4) 0.4986(7) 0.106(4) Uani 1 1 d DU . . C2D C 0.1784(18) 0.5060(6) 0.5268(10) 0.131(5) Uani 1 1 d DU . . H2D1 H 0.1937 0.5365 0.5377 0.196 Uiso 1 1 calc R . . H2D2 H 0.1767 0.4880 0.5594 0.196 Uiso 1 1 calc R . . H2D3 H 0.1073 0.5043 0.5034 0.196 Uiso 1 1 calc R . . C3D C 0.3400(18) 0.5224(6) 0.4889(9) 0.121(5) Uani 1 1 d DU . . H3D1 H 0.3257 0.5502 0.5063 0.181 Uiso 1 1 calc R . . H3D2 H 0.3371 0.5269 0.4495 0.181 Uiso 1 1 calc R . . H3D3 H 0.4129 0.5116 0.5042 0.181 Uiso 1 1 calc R . . O1S O 0.0618(10) 0.2065(4) 0.4793(5) 0.087(3) Uani 1 1 d DU . . C11S C 0.1220(15) 0.1766(5) 0.4751(7) 0.088(4) Uani 1 1 d DU . . H11S H 0.1820 0.1802 0.4553 0.106 Uiso 1 1 calc R . . N1S N 0.1049(15) 0.1375(5) 0.4985(7) 0.116(4) Uani 1 1 d DU . . C12S C 0.0174(17) 0.1289(7) 0.5339(9) 0.121(5) Uani 1 1 d DU . . H12C H 0.0197 0.0980 0.5448 0.181 Uiso 1 1 calc R . . H12D H -0.0547 0.1356 0.5134 0.181 Uiso 1 1 calc R . . H12E H 0.0302 0.1474 0.5666 0.181 Uiso 1 1 calc R . . C13S C 0.196(2) 0.1051(7) 0.5031(10) 0.132(5) Uani 1 1 d U . . H13C H 0.1732 0.0779 0.5190 0.198 Uiso 1 1 calc R . . H13D H 0.2603 0.1171 0.5265 0.198 Uiso 1 1 calc R . . H13E H 0.2155 0.0991 0.4667 0.198 Uiso 1 1 calc R . . O2S O 0.8131(14) 0.3955(4) 0.1370(7) 0.131(4) Uani 1 1 d DU . . C21S C 0.8475(17) 0.4337(6) 0.1410(8) 0.114(4) Uani 1 1 d DU . . H21S H 0.8267 0.4542 0.1125 0.137 Uiso 1 1 calc R . . N2S N 0.9143(15) 0.4457(4) 0.1861(6) 0.107(4) Uani 1 1 d DU . . C22S C 0.9506(18) 0.4908(5) 0.1927(8) 0.110(5) Uani 1 1 d DU . . H22C H 0.9994 0.4940 0.2274 0.165 Uiso 1 1 calc R . . H22D H 0.8869 0.5100 0.1927 0.165 Uiso 1 1 calc R . . H22E H 0.9900 0.4989 0.1625 0.165 Uiso 1 1 calc R . . C23S C 0.946(2) 0.4133(6) 0.2274(8) 0.122(5) Uani 1 1 d DU . . H23C H 0.9946 0.4266 0.2577 0.182 Uiso 1 1 calc R . . H23D H 0.9841 0.3893 0.2119 0.182 Uiso 1 1 calc R . . H23E H 0.8803 0.4019 0.2408 0.182 Uiso 1 1 calc R . . O3S O -0.2119(14) 0.0536(5) 0.3559(7) 0.148(5) Uani 1 1 d DU . . C31S C -0.2280(15) 0.0848(7) 0.3221(10) 0.133(5) Uani 1 1 d DU . . H31S H -0.2643 0.0786 0.2864 0.160 Uiso 1 1 calc R . . N3S N -0.1982(11) 0.1236(6) 0.3335(7) 0.127(4) Uani 1 1 d DU . . C32S C -0.2175(16) 0.1579(6) 0.2941(8) 0.117(5) Uani 1 1 d DU . . H32A H -0.1951 0.1860 0.3114 0.175 Uiso 1 1 calc R . . H32B H -0.2957 0.1590 0.2795 0.175 Uiso 1 1 calc R . . H32C H -0.1750 0.1524 0.2642 0.175 Uiso 1 1 calc R . . C33S C -0.143(2) 0.1377(8) 0.3854(9) 0.149(6) Uani 1 1 d DU . . H33A H -0.1314 0.1695 0.3849 0.223 Uiso 1 1 calc R . . H33B H -0.0713 0.1230 0.3930 0.223 Uiso 1 1 calc R . . H33C H -0.1869 0.1303 0.4140 0.223 Uiso 1 1 calc R . . O4S O 0.0570(17) 0.1515(6) 0.2521(8) 0.192(7) Uani 1 1 d DU . . C41S C 0.046(2) 0.1125(8) 0.2623(12) 0.205(8) Uani 1 1 d DU . . H41S H -0.0002 0.0965 0.2351 0.246 Uiso 1 1 calc R . . N4S N 0.0881(16) 0.0893(8) 0.3061(10) 0.213(7) Uani 1 1 d DU . . C42S C 0.067(3) 0.0437(8) 0.3118(13) 0.213(9) Uani 1 1 d DU . . H42A H 0.1040 0.0334 0.3472 0.320 Uiso 1 1 calc R . . H42B H 0.0943 0.0274 0.2825 0.320 Uiso 1 1 calc R . . H42C H -0.0122 0.0390 0.3098 0.320 Uiso 1 1 calc R . . C43S C 0.159(3) 0.1102(11) 0.3500(12) 0.220(9) Uani 1 1 d DU . . H43A H 0.1812 0.0888 0.3790 0.330 Uiso 1 1 calc R . . H43B H 0.1196 0.1344 0.3646 0.330 Uiso 1 1 calc R . . H43C H 0.2240 0.1216 0.3362 0.330 Uiso 1 1 calc R . . O5S O 0.285(3) -0.0069(14) 0.3742(18) 0.373(14) Uani 1 1 d DU . . C51S C 0.330(3) -0.0434(17) 0.391(2) 0.370(14) Uani 1 1 d DU . . H51S H 0.3783 -0.0444 0.4242 0.444 Uiso 1 1 calc R . . N5S N 0.311(3) -0.0800(19) 0.361(2) 0.367(14) Uani 1 1 d DU . . C52S C 0.372(4) -0.1149(18) 0.390(2) 0.367(14) Uani 1 1 d DU . . H52A H 0.3552 -0.1425 0.3701 0.550 Uiso 1 1 calc R . . H52B H 0.3527 -0.1173 0.4267 0.550 Uiso 1 1 calc R . . H52C H 0.4508 -0.1088 0.3921 0.550 Uiso 1 1 calc R . . C53S C 0.240(4) -0.0816(19) 0.310(2) 0.367(14) Uani 1 1 d DU . . H53A H 0.2355 -0.1117 0.2960 0.551 Uiso 1 1 calc R . . H53B H 0.2685 -0.0625 0.2834 0.551 Uiso 1 1 calc R . . H53C H 0.1661 -0.0717 0.3148 0.551 Uiso 1 1 calc R . . O1W O 0.3723(13) 0.1892(7) 0.4363(7) 0.066(6) Uani 0.50 1 d P . . O2W O 0.466(4) 0.1371(17) 0.424(2) 0.102(15) Uani 0.25 1 d PU . . O3W O -0.071(3) 0.0109(12) 0.5216(16) 0.068(10) Uani 0.25 1 d PU . . 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 0.0140(4) 0.0245(5) 0.0133(4) -0.0039(3) 0.0011(3) -0.0026(3) Zn2 0.0148(4) 0.0242(5) 0.0146(4) -0.0050(3) 0.0018(3) -0.0026(3) Zn3 0.0290(6) 0.0290(5) 0.0343(6) 0.0037(4) 0.0143(4) -0.0005(4) Zn4 0.0399(6) 0.0280(5) 0.0336(6) -0.0074(4) 0.0207(5) -0.0078(5) N11 0.015(3) 0.027(4) 0.017(3) -0.005(3) 0.001(3) -0.004(3) N12 0.017(3) 0.025(4) 0.025(4) -0.003(3) 0.005(3) 0.001(3) N13 0.022(4) 0.078(7) 0.046(5) -0.033(5) 0.005(4) -0.005(4) N14 0.040(5) 0.026(4) 0.049(5) -0.003(3) 0.032(4) -0.004(3) C11 0.021(4) 0.021(4) 0.021(4) -0.004(3) 0.006(3) -0.001(3) C12 0.013(4) 0.077(8) 0.031(5) -0.027(5) 0.002(4) -0.007(4) C13 0.045(6) 0.018(4) 0.033(5) -0.004(3) 0.027(4) -0.001(4) C14 0.024(5) 0.055(6) 0.032(5) -0.002(4) 0.006(4) 0.010(4) C15 0.031(5) 0.030(5) 0.029(5) 0.003(4) 0.016(4) 0.004(4) C16 0.050(7) 0.042(6) 0.069(8) -0.022(6) 0.040(6) -0.018(5) N21 0.013(3) 0.031(4) 0.020(3) -0.006(3) 0.001(3) -0.002(3) N22 0.020(3) 0.033(4) 0.016(3) -0.002(3) 0.005(3) 0.002(3) N23 0.059(6) 0.032(4) 0.063(6) -0.023(4) 0.049(5) -0.027(4) N24 0.015(4) 0.129(11) 0.052(6) -0.043(7) 0.004(4) 0.002(5) C21 0.016(4) 0.026(4) 0.015(4) -0.004(3) 0.002(3) -0.004(3) C22 0.037(5) 0.021(4) 0.049(6) -0.010(4) 0.027(5) -0.006(4) C23 0.020(5) 0.097(9) 0.027(5) -0.024(5) -0.005(4) 0.007(5) C24 0.043(6) 0.026(4) 0.035(5) -0.004(4) 0.024(4) -0.010(4) C25 0.017(5) 0.079(8) 0.042(6) -0.019(6) 0.003(4) 0.011(5) C26 0.034(7) 0.104(12) 0.092(11) -0.071(10) 0.037(7) -0.045(7) O11 0.023(3) 0.049(4) 0.011(3) 0.001(2) -0.005(2) -0.005(3) O12 0.019(3) 0.050(4) 0.007(2) -0.003(2) -0.010(2) -0.003(3) C101 0.019(4) 0.033(5) 0.016(4) -0.001(3) -0.004(3) 0.002(3) C102 0.018(4) 0.036(5) 0.013(4) -0.004(3) -0.003(3) 0.002(3) C103 0.011(4) 0.038(5) 0.023(4) 0.002(4) 0.001(3) 0.001(3) C104 0.015(4) 0.034(5) 0.016(4) -0.002(3) 0.000(3) -0.003(3) C105 0.015(4) 0.067(7) 0.024(5) 0.001(4) 0.004(3) -0.003(4) C106 0.017(4) 0.066(7) 0.019(4) 0.008(4) 0.001(3) -0.001(4) C107 0.025(4) 0.026(4) 0.021(4) 0.002(3) 0.005(3) -0.001(3) C108 0.019(4) 0.038(5) 0.013(4) 0.002(3) -0.001(3) 0.001(3) C109 0.014(4) 0.035(5) 0.017(4) -0.002(3) -0.001(3) -0.005(3) C110 0.011(4) 0.063(6) 0.017(4) 0.005(4) -0.005(3) -0.005(4) C111 0.026(5) 0.055(6) 0.016(4) -0.001(4) 0.004(3) -0.005(4) C112 0.023(4) 0.028(4) 0.016(4) 0.001(3) 0.000(3) -0.002(3) O13 0.023(3) 0.042(4) 0.016(3) 0.004(2) -0.004(2) 0.001(3) O14 0.028(3) 0.056(4) 0.018(3) 0.009(3) 0.002(3) -0.003(3) O21 0.029(3) 0.028(3) 0.050(4) -0.012(3) 0.013(3) -0.006(3) O22 0.027(3) 0.024(3) 0.040(4) 0.000(3) 0.011(3) 0.003(3) C201 0.025(4) 0.023(4) 0.019(4) -0.003(3) 0.002(3) -0.004(3) C202 0.038(5) 0.025(4) 0.029(5) -0.003(4) 0.010(4) -0.007(4) C203 0.052(7) 0.032(6) 0.106(11) -0.009(6) 0.039(7) -0.007(5) C204 0.055(8) 0.036(6) 0.128(13) -0.004(7) 0.036(8) -0.017(6) C205 0.085(9) 0.026(5) 0.063(8) 0.001(5) 0.015(7) -0.018(6) C206 0.112(12) 0.029(6) 0.069(9) -0.004(6) -0.002(8) -0.024(7) C207 0.111(9) 0.046(6) 0.064(7) 0.000(5) 0.011(7) -0.013(6) C208 0.120(9) 0.057(7) 0.077(8) -0.014(6) 0.041(7) 0.016(7) C209 0.101(8) 0.048(6) 0.078(7) -0.003(5) 0.052(7) 0.001(6) C210 0.069(8) 0.022(5) 0.050(6) -0.004(4) 0.021(6) 0.000(5) C211 0.047(6) 0.023(4) 0.042(6) -0.004(4) 0.018(5) -0.004(4) C212 0.127(10) 0.076(8) 0.081(8) -0.004(7) 0.016(8) 0.008(8) O23 0.200(10) 0.089(7) 0.123(8) -0.014(6) 0.056(8) -0.012(7) O24 0.120(8) 0.064(6) 0.132(8) -0.015(6) -0.022(7) -0.012(6) O31 0.040(4) 0.027(3) 0.036(4) -0.004(3) 0.013(3) -0.014(3) O32 0.051(4) 0.022(3) 0.043(4) -0.012(3) 0.018(3) -0.008(3) C301 0.046(6) 0.029(5) 0.023(4) -0.003(4) 0.009(4) -0.004(4) C302 0.048(6) 0.029(5) 0.049(6) -0.014(4) 0.022(5) -0.015(4) C303 0.058(7) 0.030(5) 0.038(6) -0.005(4) 0.020(5) -0.012(5) C304 0.086(9) 0.026(5) 0.043(6) -0.015(4) 0.033(6) -0.012(5) C305 0.091(10) 0.048(7) 0.060(8) -0.027(6) 0.050(7) -0.024(7) C306 0.101(11) 0.051(7) 0.069(9) -0.039(7) 0.044(8) -0.023(7) C307 0.111(12) 0.047(7) 0.073(9) -0.023(7) 0.044(9) -0.035(8) C308 0.076(7) 0.052(6) 0.076(7) -0.024(6) 0.025(6) -0.025(6) C309 0.087(10) 0.040(6) 0.081(9) -0.027(6) 0.044(8) -0.030(6) C310 0.090(8) 0.066(7) 0.095(8) -0.022(6) 0.049(7) -0.033(6) C311 0.083(8) 0.055(6) 0.088(8) -0.025(6) 0.046(6) -0.022(6) C312 0.077(10) 0.041(7) 0.085(10) -0.021(7) 0.042(8) -0.001(6) O33 0.075(7) 0.050(5) 0.101(8) -0.020(5) 0.027(6) -0.027(5) O34 0.098(8) 0.051(5) 0.135(10) -0.047(6) 0.066(7) -0.032(5) O41 0.039(4) 0.046(4) 0.033(4) -0.006(3) 0.015(3) -0.004(3) O42 0.039(4) 0.026(3) 0.053(4) 0.008(3) 0.027(3) 0.002(3) C401 0.027(5) 0.025(4) 0.038(5) -0.008(4) 0.013(4) -0.006(4) C402 0.029(5) 0.024(5) 0.081(8) 0.000(5) 0.024(5) -0.003(4) C403 0.046(7) 0.035(6) 0.074(8) -0.005(5) 0.022(6) -0.005(5) C404 0.061(7) 0.036(5) 0.033(5) 0.007(4) 0.019(5) 0.016(5) C405 0.043(6) 0.062(7) 0.055(7) 0.010(6) 0.029(6) 0.009(5) C406 0.039(6) 0.054(7) 0.067(8) -0.007(6) 0.026(6) -0.001(5) C407 0.033(5) 0.028(5) 0.055(7) -0.013(4) 0.013(5) 0.003(4) C408 0.050(7) 0.037(6) 0.050(7) -0.003(5) 0.019(5) 0.003(5) C409 0.065(7) 0.029(5) 0.028(5) 0.006(4) 0.014(5) -0.005(5) C410 0.058(7) 0.051(7) 0.045(6) -0.003(5) 0.028(6) -0.004(5) C411 0.044(6) 0.054(7) 0.061(7) -0.002(6) 0.026(6) -0.007(5) C412 0.033(5) 0.020(4) 0.035(5) 0.003(4) 0.018(4) 0.003(4) O43 0.030(3) 0.036(4) 0.032(4) 0.005(3) 0.009(3) 0.001(3) O44 0.042(4) 0.028(3) 0.040(4) -0.006(3) 0.029(3) -0.003(3) O1D 0.133(7) 0.056(5) 0.127(7) -0.013(5) 0.073(6) -0.026(5) C1D 0.149(9) 0.056(6) 0.131(8) -0.020(6) 0.057(7) -0.019(7) N1D 0.157(9) 0.044(5) 0.126(8) -0.031(6) 0.049(7) -0.012(6) C2D 0.166(12) 0.089(9) 0.146(11) -0.032(9) 0.052(10) -0.036(9) C3D 0.158(12) 0.078(8) 0.138(11) -0.009(8) 0.060(10) -0.011(9) O1S 0.086(7) 0.081(7) 0.096(7) 0.005(6) 0.018(6) -0.007(5) C11S 0.090(8) 0.073(7) 0.102(8) 0.001(7) 0.013(7) 0.003(6) N1S 0.117(8) 0.089(7) 0.138(9) -0.007(7) 0.010(7) -0.002(7) C12S 0.121(11) 0.094(9) 0.143(12) -0.003(9) 0.002(10) -0.021(9) C13S 0.133(11) 0.098(10) 0.160(12) -0.006(10) 0.009(10) 0.017(9) O2S 0.166(11) 0.087(7) 0.150(10) -0.037(7) 0.055(8) -0.032(8) C21S 0.150(10) 0.076(7) 0.124(9) -0.025(7) 0.046(8) -0.027(7) N2S 0.147(9) 0.074(6) 0.104(8) -0.012(6) 0.029(7) -0.013(7) C22S 0.145(12) 0.077(8) 0.109(10) -0.011(8) 0.024(9) -0.013(9) C23S 0.171(12) 0.081(9) 0.111(11) 0.006(8) 0.017(10) -0.005(9) O3S 0.176(11) 0.102(9) 0.160(11) 0.014(8) 0.011(10) 0.000(9) C31S 0.162(10) 0.093(8) 0.140(9) 0.015(8) 0.004(9) -0.004(8) N3S 0.143(7) 0.107(6) 0.126(7) 0.007(6) 0.002(6) -0.005(6) C32S 0.125(8) 0.104(8) 0.117(8) 0.008(7) 0.000(7) 0.001(7) C33S 0.165(9) 0.133(8) 0.143(9) 0.002(7) 0.001(7) -0.003(7) O4S 0.235(16) 0.153(13) 0.197(14) -0.085(12) 0.058(13) -0.105(13) C41S 0.249(16) 0.168(14) 0.205(15) -0.078(12) 0.057(13) -0.102(13) N4S 0.265(16) 0.175(14) 0.207(15) -0.067(12) 0.066(13) -0.111(13) C42S 0.265(18) 0.173(16) 0.211(17) -0.065(14) 0.063(15) -0.114(15) C43S 0.277(18) 0.182(16) 0.209(17) -0.065(14) 0.064(15) -0.111(15) O5S 0.370(16) 0.372(17) 0.377(16) -0.005(11) 0.056(11) -0.005(11) C51S 0.369(15) 0.369(15) 0.373(15) -0.003(8) 0.054(8) -0.001(8) N5S 0.367(15) 0.363(15) 0.370(15) 0.000(7) 0.051(8) -0.003(7) C52S 0.368(17) 0.362(17) 0.370(17) 0.004(11) 0.054(11) -0.004(11) C53S 0.367(17) 0.362(17) 0.371(17) -0.003(11) 0.046(11) -0.006(11) O1W 0.035(9) 0.106(15) 0.053(10) 0.034(10) -0.010(7) -0.037(9) O2W 0.102(17) 0.100(17) 0.099(17) 0.008(10) -0.001(10) -0.007(10) O3W 0.065(13) 0.058(12) 0.083(13) 0.000(9) 0.020(9) -0.004(9) _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 Zn2 2.9246(12) . ? Zn1 N11 2.067(6) . yes Zn1 O12 2.006(5) . yes Zn1 O13 2.024(6) 4_565 yes Zn1 O22 2.053(6) . yes Zn1 O32 2.041(6) . yes Zn2 N21 2.065(6) . yes Zn2 O11 2.069(6) . yes Zn2 O14 2.038(6) 4_565 yes Zn2 O21 2.013(6) . yes Zn2 O31 2.021(6) . yes Zn3 N12 2.111(7) 4_566 yes Zn3 O34 1.899(9) 3_666 yes Zn3 O42 1.974(6) . yes Zn3 O43 1.962(6) 1_455 yes Zn4 N22 2.143(7) . yes Zn4 C212 2.516(14) 2 ? Zn4 O23 2.161(16) 2 yes Zn4 O24 2.367(13) 2 yes Zn4 O41 1.982(7) . yes Zn4 O44 1.997(6) 1_455 yes Zn4 O1D 2.297(11) . yes N11 C11 1.496(10) . ? N11 C12 1.504(11) . ? N11 C13 1.512(11) . ? N12 Zn3 2.111(7) 4_665 ? N12 C11 1.484(10) . ? N12 C14 1.482(12) . ? N12 C15 1.500(11) . ? N13 C12 1.482(12) . ? N13 C14 1.467(13) . ? N13 C16 1.480(16) . ? N14 C13 1.450(10) . ? N14 C15 1.459(11) . ? N14 C16 1.435(15) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? N21 C21 1.485(10) . ? N21 C22 1.472(11) . ? N21 C23 1.502(11) . ? N22 C21 1.474(9) . ? N22 C24 1.522(11) . ? N22 C25 1.483(12) . ? N23 C22 1.448(11) . ? N23 C24 1.483(12) . ? N23 C26 1.446(18) . ? N24 C23 1.469(13) . ? N24 C25 1.448(15) . ? N24 C26 1.48(2) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? O11 C101 1.261(10) . ? O12 C101 1.269(10) . ? C101 C102 1.505(11) . ? C102 C103 1.386(11) . ? C102 C111 1.404(12) . ? C103 H103 0.9500 . ? C103 C104 1.379(11) . ? C104 C105 1.406(12) . ? C104 C109 1.427(11) . ? C105 H105 0.9500 . ? C105 C106 1.359(13) . ? C106 H106 0.9500 . ? C106 C107 1.407(12) . ? C107 C108 1.359(11) . ? C107 C112 1.515(11) . ? C108 H108 0.9500 . ? C108 C109 1.458(11) . ? C109 C110 1.398(12) . ? C110 H110 0.9500 . ? C110 C111 1.361(12) . ? C111 H111 0.9500 . ? C112 O13 1.268(10) . ? C112 O14 1.247(10) . ? O13 Zn1 2.024(6) 4_666 ? O14 Zn2 2.038(6) 4_666 ? O21 C201 1.270(10) . ? O22 C201 1.258(10) . ? C201 C202 1.492(11) . ? C202 C203 1.412(14) . ? C202 C211 1.363(13) . ? C203 H203 0.9500 . ? C203 C204 1.349(16) . ? C204 H204 0.9500 . ? C204 C205 1.416(18) . ? C205 C206 1.397(15) . ? C205 C210 1.433(17) . ? C206 H206 0.9500 . ? C206 C207 1.37(2) . ? C207 C208 1.35(2) . ? C207 C212 1.511(9) . ? C208 H208 0.9500 . ? C208 C209 1.40(2) . ? C209 H209 0.9500 . ? C209 C210 1.419(16) . ? C210 C211 1.391(13) . ? C211 H211 0.9500 . ? C212 Zn4 2.516(14) 2_545 ? C212 O23 1.251(9) . ? C212 O24 1.230(9) . ? O23 Zn4 2.161(16) 2_545 ? O24 Zn4 2.367(13) 2_545 ? O31 C301 1.256(11) . ? O32 C301 1.242(11) . ? C301 C302 1.521(13) . ? C302 C303 1.373(14) . ? C302 C311 1.405(16) . ? C303 H303 0.9500 . ? C303 C304 1.394(13) . ? C304 C305 1.415(14) . ? C304 C309 1.423(16) . ? C305 H305 0.9500 . ? C305 C306 1.364(16) . ? C306 H306 0.9500 . ? C306 C307 1.380(18) . ? C307 C308 1.355(18) . ? C307 C312 1.568(17) . ? C308 H308 0.9500 . ? C308 C309 1.438(16) . ? C309 C310 1.408(18) . ? C310 H310 0.9500 . ? C310 C311 1.367(18) . ? C311 H311 0.9500 . ? C312 O33 1.187(15) . ? C312 O34 1.271(15) . ? O34 Zn3 1.899(9) 3_666 ? O41 C401 1.243(12) . ? O42 C401 1.261(11) . ? C401 C402 1.497(13) . ? C402 C403 1.353(17) . ? C402 C411 1.453(16) . ? C403 H403 0.9500 . ? C403 C404 1.483(16) . ? C404 C405 1.344(16) . ? C404 C409 1.397(13) . ? C405 H405 0.9500 . ? C405 C406 1.371(15) . ? C406 H406 0.9500 . ? C406 C407 1.450(15) . ? C407 C408 1.318(16) . ? C407 C412 1.473(13) . ? C408 H408 0.9500 . ? C408 C409 1.503(16) . ? C409 C410 1.379(16) . ? C410 H410 0.9500 . ? C410 C411 1.344(16) . ? C411 H411 0.9500 . ? C412 O43 1.266(11) . ? C412 O44 1.251(10) . ? O43 Zn3 1.962(6) 1_655 ? O44 Zn4 1.997(6) 1_655 ? O1D C1D 1.218(19) . ? C1D H1D 0.9500 . ? C1D N1D 1.32(2) . ? N1D C2D 1.373(16) . ? N1D C3D 1.431(16) . ? C2D H2D1 0.9800 . ? C2D H2D2 0.9800 . ? C2D H2D3 0.9800 . ? C3D H3D1 0.9800 . ? C3D H3D2 0.9800 . ? C3D H3D3 0.9800 . ? O1S C11S 1.189(14) . ? C11S H11S 0.9500 . ? C11S N1S 1.358(15) . ? N1S C12S 1.508(16) . ? N1S C13S 1.49(2) . ? C12S H12C 0.9800 . ? C12S H12D 0.9800 . ? C12S H12E 0.9800 . ? C13S H13C 0.9800 . ? C13S H13D 0.9800 . ? C13S H13E 0.9800 . ? O2S C21S 1.242(15) . ? C21S H21S 0.9500 . ? C21S N2S 1.340(16) . ? N2S C22S 1.451(15) . ? N2S C23S 1.433(15) . ? C22S H22C 0.9800 . ? C22S H22D 0.9800 . ? C22S H22E 0.9800 . ? C23S H23C 0.9800 . ? C23S H23D 0.9800 . ? C23S H23E 0.9800 . ? O3S C31S 1.263(16) . ? C31S H31S 0.9500 . ? C31S N3S 1.26(3) . ? N3S C32S 1.428(16) . ? N3S C33S 1.435(17) . ? C32S H32A 0.9800 . ? C32S H32B 0.9800 . ? C32S H32C 0.9800 . ? C33S H33A 0.9800 . ? C33S H33B 0.9800 . ? C33S H33C 0.9800 . ? O4S C41S 1.230(18) . ? C41S H41S 0.9500 . ? C41S N4S 1.338(18) . ? N4S C42S 1.429(18) . ? N4S C43S 1.440(18) . ? C42S H42A 0.9800 . ? C42S H42B 0.9800 . ? C42S H42C 0.9800 . ? C43S H43A 0.9800 . ? C43S H43B 0.9800 . ? C43S H43C 0.9800 . ? O5S C51S 1.28(2) . ? C51S H51S 0.9500 . ? C51S N5S 1.34(2) . ? N5S C52S 1.43(2) . ? N5S C53S 1.44(2) . ? C52S H52A 0.9800 . ? C52S H52B 0.9800 . ? C52S H52C 0.9800 . ? C53S H53A 0.9800 . ? C53S H53B 0.9800 . ? C53S H53C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N11 Zn1 Zn2 173.64(18) . . ? O12 Zn1 Zn2 82.46(17) . . ? O12 Zn1 N11 103.9(2) . . yes O12 Zn1 O13 159.1(2) . 4_565 yes O12 Zn1 O22 88.7(3) . . yes O12 Zn1 O32 87.6(3) . . yes O13 Zn1 Zn2 76.67(17) 4_565 . ? O13 Zn1 N11 97.0(2) 4_565 . yes O13 Zn1 O22 86.9(3) 4_565 . yes O13 Zn1 O32 89.5(3) 4_565 . yes O22 Zn1 Zn2 80.44(17) . . ? O22 Zn1 N11 99.4(2) . . yes O32 Zn1 Zn2 79.54(19) . . ? O32 Zn1 N11 100.6(3) . . yes O32 Zn1 O22 160.0(3) . . yes N21 Zn2 Zn1 172.6(2) . . ? N21 Zn2 O11 95.4(2) . . yes O11 Zn2 Zn1 77.57(16) . . ? O14 Zn2 Zn1 82.66(18) 4_565 . ? O14 Zn2 N21 104.3(3) 4_565 . yes O14 Zn2 O11 160.2(2) 4_565 . yes O21 Zn2 Zn1 79.16(18) . . ? O21 Zn2 N21 98.6(3) . . yes O21 Zn2 O11 87.9(3) . . yes O21 Zn2 O14 87.5(3) . 4_565 yes O21 Zn2 O31 159.1(3) . . yes O31 Zn2 Zn1 79.92(19) . . ? O31 Zn2 N21 102.1(3) . . yes O31 Zn2 O11 86.8(3) . . yes O31 Zn2 O14 90.7(3) . 4_565 yes O34 Zn3 N12 116.9(4) 3_666 4_566 yes O34 Zn3 O42 97.4(4) 3_666 . yes O34 Zn3 O43 120.7(4) 3_666 1_455 yes O42 Zn3 N12 92.1(3) . 4_566 yes O43 Zn3 N12 96.7(3) 1_455 4_566 yes O43 Zn3 O42 130.5(3) 1_455 . yes N22 Zn4 C212 104.0(5) . 2 ? N22 Zn4 O23 102.0(5) . 2 yes N22 Zn4 O24 92.3(4) . 2 yes N22 Zn4 O1D 172.0(4) . . yes O23 Zn4 C212 29.8(3) 2 2 ? O23 Zn4 O24 57.6(4) 2 2 yes O23 Zn4 O1D 83.9(5) 2 . yes O24 Zn4 C212 29.0(2) 2 2 ? O41 Zn4 N22 94.9(3) . . yes O41 Zn4 C212 110.8(4) . 2 ? O41 Zn4 O23 139.9(4) . 2 yes O41 Zn4 O24 85.9(4) . 2 yes O41 Zn4 O44 124.8(3) . 1_455 yes O41 Zn4 O1D 83.8(4) . . yes O44 Zn4 N22 90.4(3) 1_455 . yes O44 Zn4 C212 120.9(4) 1_455 2 ? O44 Zn4 O23 91.5(4) 1_455 2 yes O44 Zn4 O24 148.8(4) 1_455 2 yes O44 Zn4 O1D 84.0(3) 1_455 . yes O1D Zn4 C212 83.8(5) . 2 ? O1D Zn4 O24 95.5(4) . 2 yes C11 N11 Zn1 108.5(4) . . ? C11 N11 C12 108.4(7) . . ? C11 N11 C13 107.8(6) . . ? C12 N11 Zn1 114.6(5) . . ? C12 N11 C13 108.2(7) . . ? C13 N11 Zn1 109.1(5) . . ? C11 N12 Zn3 110.3(5) . 4_665 ? C11 N12 C15 107.8(6) . . ? C14 N12 Zn3 111.8(5) . 4_665 ? C14 N12 C11 108.2(6) . . ? C14 N12 C15 107.6(7) . . ? C15 N12 Zn3 111.0(5) . 4_665 ? C14 N13 C12 108.7(8) . . ? C14 N13 C16 108.6(8) . . ? C16 N13 C12 108.0(9) . . ? C13 N14 C15 109.1(7) . . ? C16 N14 C13 108.4(8) . . ? C16 N14 C15 108.6(8) . . ? N11 C11 H11A 109.4 . . ? N11 C11 H11B 109.4 . . ? N12 C11 N11 111.4(6) . . ? N12 C11 H11A 109.4 . . ? N12 C11 H11B 109.4 . . ? H11A C11 H11B 108.0 . . ? N11 C12 H12A 109.6 . . ? N11 C12 H12B 109.6 . . ? N13 C12 N11 110.1(7) . . ? N13 C12 H12A 109.6 . . ? N13 C12 H12B 109.6 . . ? H12A C12 H12B 108.2 . . ? N11 C13 H13A 109.3 . . ? N11 C13 H13B 109.3 . . ? N14 C13 N11 111.6(7) . . ? N14 C13 H13A 109.3 . . ? N14 C13 H13B 109.3 . . ? H13A C13 H13B 108.0 . . ? N12 C14 H14A 109.2 . . ? N12 C14 H14B 109.2 . . ? N13 C14 N12 112.1(7) . . ? N13 C14 H14A 109.2 . . ? N13 C14 H14B 109.2 . . ? H14A C14 H14B 107.9 . . ? N12 C15 H15A 109.2 . . ? N12 C15 H15B 109.2 . . ? N14 C15 N12 112.2(7) . . ? N14 C15 H15A 109.2 . . ? N14 C15 H15B 109.2 . . ? H15A C15 H15B 107.9 . . ? N13 C16 H16A 108.9 . . ? N13 C16 H16B 108.9 . . ? N14 C16 N13 113.4(8) . . ? N14 C16 H16A 108.9 . . ? N14 C16 H16B 108.9 . . ? H16A C16 H16B 107.7 . . ? C21 N21 Zn2 107.9(4) . . ? C21 N21 C23 107.6(7) . . ? C22 N21 Zn2 109.1(5) . . ? C22 N21 C21 109.3(6) . . ? C22 N21 C23 107.6(8) . . ? C23 N21 Zn2 115.3(5) . . ? C21 N22 Zn4 109.7(5) . . ? C21 N22 C24 108.0(6) . . ? C21 N22 C25 108.9(7) . . ? C24 N22 Zn4 111.1(5) . . ? C25 N22 Zn4 109.5(6) . . ? C25 N22 C24 109.6(8) . . ? C22 N23 C24 109.7(7) . . ? C26 N23 C22 109.0(9) . . ? C26 N23 C24 109.8(9) . . ? C23 N24 C26 108.1(10) . . ? C25 N24 C23 109.0(10) . . ? C25 N24 C26 109.0(10) . . ? N21 C21 H21A 109.5 . . ? N21 C21 H21B 109.5 . . ? N22 C21 N21 110.9(6) . . ? N22 C21 H21A 109.5 . . ? N22 C21 H21B 109.5 . . ? H21A C21 H21B 108.0 . . ? N21 C22 H22A 109.3 . . ? N21 C22 H22B 109.3 . . ? N23 C22 N21 111.7(7) . . ? N23 C22 H22A 109.3 . . ? N23 C22 H22B 109.3 . . ? H22A C22 H22B 107.9 . . ? N21 C23 H23A 109.5 . . ? N21 C23 H23B 109.5 . . ? N24 C23 N21 110.9(8) . . ? N24 C23 H23A 109.5 . . ? N24 C23 H23B 109.5 . . ? H23A C23 H23B 108.0 . . ? N22 C24 H24A 110.1 . . ? N22 C24 H24B 110.1 . . ? N23 C24 N22 108.2(7) . . ? N23 C24 H24A 110.1 . . ? N23 C24 H24B 110.1 . . ? H24A C24 H24B 108.4 . . ? N22 C25 H25A 109.4 . . ? N22 C25 H25B 109.4 . . ? N24 C25 N22 111.2(8) . . ? N24 C25 H25A 109.4 . . ? N24 C25 H25B 109.4 . . ? H25A C25 H25B 108.0 . . ? N23 C26 N24 111.9(8) . . ? N23 C26 H26A 109.2 . . ? N23 C26 H26B 109.2 . . ? N24 C26 H26A 109.2 . . ? N24 C26 H26B 109.2 . . ? H26A C26 H26B 107.9 . . ? C101 O11 Zn2 127.8(5) . . ? C101 O12 Zn1 124.1(5) . . ? O11 C101 O12 125.4(7) . . ? O11 C101 C102 117.9(7) . . ? O12 C101 C102 116.7(7) . . ? C103 C102 C101 120.5(7) . . ? C103 C102 C111 119.8(7) . . ? C111 C102 C101 119.6(7) . . ? C102 C103 H103 119.4 . . ? C104 C103 C102 121.1(7) . . ? C104 C103 H103 119.4 . . ? C103 C104 C105 123.2(8) . . ? C103 C104 C109 118.7(7) . . ? C105 C104 C109 118.1(7) . . ? C104 C105 H105 119.0 . . ? C106 C105 C104 122.1(8) . . ? C106 C105 H105 119.0 . . ? C105 C106 H106 120.0 . . ? C105 C106 C107 120.1(8) . . ? C107 C106 H106 120.0 . . ? C106 C107 C112 119.7(7) . . ? C108 C107 C106 121.7(8) . . ? C108 C107 C112 118.6(7) . . ? C107 C108 H108 120.6 . . ? C107 C108 C109 118.8(8) . . ? C109 C108 H108 120.6 . . ? C104 C109 C108 119.2(7) . . ? C110 C109 C104 119.3(7) . . ? C110 C109 C108 121.4(7) . . ? C109 C110 H110 119.5 . . ? C111 C110 C109 121.0(8) . . ? C111 C110 H110 119.5 . . ? C102 C111 H111 120.0 . . ? C110 C111 C102 119.9(8) . . ? C110 C111 H111 120.0 . . ? O13 C112 C107 117.6(7) . . ? O14 C112 C107 117.4(7) . . ? O14 C112 O13 125.0(7) . . ? C112 O13 Zn1 130.8(5) . 4_666 ? C112 O14 Zn2 121.6(6) . 4_666 ? C201 O21 Zn2 128.3(5) . . ? C201 O22 Zn1 124.4(5) . . ? O21 C201 C202 117.5(7) . . ? O22 C201 O21 124.8(8) . . ? O22 C201 C202 117.7(7) . . ? C203 C202 C201 119.1(8) . . ? C211 C202 C201 121.5(8) . . ? C211 C202 C203 119.1(9) . . ? C202 C203 H203 119.2 . . ? C204 C203 C202 121.6(11) . . ? C204 C203 H203 119.2 . . ? C203 C204 H204 119.6 . . ? C203 C204 C205 120.7(11) . . ? C205 C204 H204 119.6 . . ? C204 C205 C210 117.4(10) . . ? C206 C205 C204 122.4(13) . . ? C206 C205 C210 120.0(13) . . ? C205 C206 H206 119.3 . . ? C207 C206 C205 121.4(14) . . ? C207 C206 H206 119.3 . . ? C206 C207 C212 118.4(14) . . ? C208 C207 C206 118.7(12) . . ? C208 C207 C212 122.6(14) . . ? C207 C208 H208 118.0 . . ? C207 C208 C209 124.0(14) . . ? C209 C208 H208 118.0 . . ? C208 C209 H209 120.9 . . ? C208 C209 C210 118.2(14) . . ? C210 C209 H209 120.9 . . ? C209 C210 C205 117.5(10) . . ? C211 C210 C205 120.0(10) . . ? C211 C210 C209 122.4(11) . . ? C202 C211 C210 121.0(9) . . ? C202 C211 H211 119.5 . . ? C210 C211 H211 119.5 . . ? C207 C212 Zn4 162.0(12) . 2_545 ? O23 C212 Zn4 59.2(10) . 2_545 ? O23 C212 C207 116.0(14) . . ? O24 C212 Zn4 68.8(9) . 2_545 ? O24 C212 C207 119.9(13) . . ? O24 C212 O23 123.9(15) . . ? C212 O23 Zn4 91.0(11) . 2_545 ? C212 O24 Zn4 82.2(10) . 2_545 ? C301 O31 Zn2 125.7(6) . . ? C301 O32 Zn1 123.7(6) . . ? O31 C301 C302 116.1(8) . . ? O32 C301 O31 126.7(9) . . ? O32 C301 C302 117.2(8) . . ? C303 C302 C301 120.7(9) . . ? C303 C302 C311 120.6(9) . . ? C311 C302 C301 118.7(9) . . ? C302 C303 H303 119.8 . . ? C302 C303 C304 120.4(10) . . ? C304 C303 H303 119.8 . . ? C303 C304 C305 123.4(10) . . ? C303 C304 C309 119.7(9) . . ? C305 C304 C309 116.7(10) . . ? C304 C305 H305 119.3 . . ? C306 C305 C304 121.3(11) . . ? C306 C305 H305 119.3 . . ? C305 C306 H306 119.4 . . ? C305 C306 C307 121.2(11) . . ? C307 C306 H306 119.4 . . ? C306 C307 C312 123.2(11) . . ? C308 C307 C306 121.4(11) . . ? C308 C307 C312 115.1(12) . . ? C307 C308 H308 120.7 . . ? C307 C308 C309 118.7(12) . . ? C309 C308 H308 120.7 . . ? C304 C309 C308 120.7(11) . . ? C310 C309 C304 118.2(10) . . ? C310 C309 C308 121.1(12) . . ? C309 C310 H310 119.3 . . ? C311 C310 C309 121.5(13) . . ? C311 C310 H310 119.3 . . ? C302 C311 H311 120.2 . . ? C310 C311 C302 119.6(12) . . ? C310 C311 H311 120.2 . . ? O33 C312 C307 121.7(11) . . ? O33 C312 O34 127.3(12) . . ? O34 C312 C307 111.0(11) . . ? C312 O34 Zn3 109.1(9) . 3_666 ? C401 O41 Zn4 122.5(6) . . ? C401 O42 Zn3 134.6(6) . . ? O41 C401 O42 125.3(9) . . ? O41 C401 C402 115.8(9) . . ? O42 C401 C402 118.8(9) . . ? C403 C402 C401 121.3(10) . . ? C403 C402 C411 120.7(10) . . ? C411 C402 C401 118.0(11) . . ? C402 C403 H403 120.0 . . ? C402 C403 C404 120.0(11) . . ? C404 C403 H403 120.0 . . ? C405 C404 C403 119.8(10) . . ? C405 C404 C409 125.7(11) . . ? C409 C404 C403 114.5(11) . . ? C404 C405 H405 120.7 . . ? C404 C405 C406 118.6(11) . . ? C406 C405 H405 120.7 . . ? C405 C406 H406 119.6 . . ? C405 C406 C407 120.8(12) . . ? C407 C406 H406 119.6 . . ? C406 C407 C412 118.1(10) . . ? C408 C407 C406 119.7(10) . . ? C408 C407 C412 122.2(10) . . ? C407 C408 H408 119.4 . . ? C407 C408 C409 121.3(10) . . ? C409 C408 H408 119.4 . . ? C404 C409 C408 113.9(10) . . ? C410 C409 C404 125.7(11) . . ? C410 C409 C408 120.3(9) . . ? C409 C410 H410 120.7 . . ? C411 C410 C409 118.6(11) . . ? C411 C410 H410 120.7 . . ? C402 C411 H411 119.8 . . ? C410 C411 C402 120.4(12) . . ? C410 C411 H411 119.8 . . ? O43 C412 C407 116.6(8) . . ? O44 C412 C407 120.4(9) . . ? O44 C412 O43 123.0(9) . . ? C412 O43 Zn3 119.9(6) . 1_655 ? C412 O44 Zn4 135.6(6) . 1_655 ? C1D O1D Zn4 113.5(12) . . ? O1D C1D H1D 120.3 . . ? O1D C1D N1D 119.4(18) . . ? N1D C1D H1D 120.3 . . ? C1D N1D C2D 132.2(17) . . ? C1D N1D C3D 111.8(16) . . ? C2D N1D C3D 115.7(15) . . ? N1D C2D H2D1 109.5 . . ? N1D C2D H2D2 109.5 . . ? N1D C2D H2D3 109.5 . . ? H2D1 C2D H2D2 109.5 . . ? H2D1 C2D H2D3 109.5 . . ? H2D2 C2D H2D3 109.5 . . ? N1D C3D H3D1 109.5 . . ? N1D C3D H3D2 109.5 . . ? N1D C3D H3D3 109.5 . . ? H3D1 C3D H3D2 109.5 . . ? H3D1 C3D H3D3 109.5 . . ? H3D2 C3D H3D3 109.5 . . ? O1S C11S H11S 120.0 . . ? O1S C11S N1S 120.0(18) . . ? N1S C11S H11S 120.0 . . ? C11S N1S C12S 124.8(17) . . ? C11S N1S C13S 117.0(17) . . ? C13S N1S C12S 115.8(17) . . ? N1S C12S H12C 109.5 . . ? N1S C12S H12D 109.5 . . ? N1S C12S H12E 109.5 . . ? H12C C12S H12D 109.5 . . ? H12C C12S H12E 109.5 . . ? H12D C12S H12E 109.5 . . ? N1S C13S H13C 109.5 . . ? N1S C13S H13D 109.5 . . ? N1S C13S H13E 109.5 . . ? H13C C13S H13D 109.5 . . ? H13C C13S H13E 109.5 . . ? H13D C13S H13E 109.5 . . ? O2S C21S H21S 120.5 . . ? O2S C21S N2S 119(2) . . ? N2S C21S H21S 120.5 . . ? C21S N2S C22S 119.7(16) . . ? C21S N2S C23S 118.5(16) . . ? C23S N2S C22S 121.8(17) . . ? N2S C22S H22C 109.5 . . ? N2S C22S H22D 109.5 . . ? N2S C22S H22E 109.5 . . ? H22C C22S H22D 109.5 . . ? H22C C22S H22E 109.5 . . ? H22D C22S H22E 109.5 . . ? N2S C23S H23C 109.5 . . ? N2S C23S H23D 109.5 . . ? N2S C23S H23E 109.5 . . ? H23C C23S H23D 109.5 . . ? H23C C23S H23E 109.5 . . ? H23D C23S H23E 109.5 . . ? O3S C31S H31S 118.4 . . ? N3S C31S O3S 123(2) . . ? N3S C31S H31S 118.4 . . ? C31S N3S C32S 122(2) . . ? C31S N3S C33S 125(2) . . ? C32S N3S C33S 113.8(19) . . ? N3S C32S H32A 109.5 . . ? N3S C32S H32B 109.5 . . ? N3S C32S H32C 109.5 . . ? H32A C32S H32B 109.5 . . ? H32A C32S H32C 109.5 . . ? H32B C32S H32C 109.5 . . ? N3S C33S H33A 109.5 . . ? N3S C33S H33B 109.5 . . ? N3S C33S H33C 109.5 . . ? H33A C33S H33B 109.5 . . ? H33A C33S H33C 109.5 . . ? H33B C33S H33C 109.5 . . ? O4S C41S H41S 115.2 . . ? O4S C41S N4S 130(3) . . ? N4S C41S H41S 115.2 . . ? C41S N4S C42S 123(3) . . ? C41S N4S C43S 120(3) . . ? C42S N4S C43S 117(3) . . ? N4S C42S H42A 109.5 . . ? N4S C42S H42B 109.5 . . ? N4S C42S H42C 109.5 . . ? H42A C42S H42B 109.5 . . ? H42A C42S H42C 109.5 . . ? H42B C42S H42C 109.5 . . ? N4S C43S H43A 109.5 . . ? N4S C43S H43B 109.5 . . ? N4S C43S H43C 109.5 . . ? H43A C43S H43B 109.5 . . ? H43A C43S H43C 109.5 . . ? H43B C43S H43C 109.5 . . ? O5S C51S H51S 119.3 . . ? O5S C51S N5S 121(6) . . ? N5S C51S H51S 119.3 . . ? C51S N5S C52S 108(5) . . ? C51S N5S C53S 123(6) . . ? C52S N5S C53S 129(6) . . ? N5S C52S H52A 109.5 . . ? N5S C52S H52B 109.5 . . ? N5S C52S H52C 109.5 . . ? H52A C52S H52B 109.5 . . ? H52A C52S H52C 109.5 . . ? H52B C52S H52C 109.5 . . ? N5S C53S H53A 109.5 . . ? N5S C53S H53B 109.5 . . ? N5S C53S H53C 109.5 . . ? H53A C53S H53B 109.5 . . ? H53A C53S H53C 109.5 . . ? H53B C53S H53C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 1.704 _refine_diff_density_min -0.950 _refine_diff_density_rms 0.168 data_compound2 _database_code_depnum_ccdc_archive 'CCDC 787928' #TrackingRef '2065_web_deposit_cif_file_0_DenisG.Samsonenko_1281333071.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_structural 'Zn4 (C3 H7 N O) (C6 H12 N4)2 (C12 H6 O4)4' _chemical_formula_sum 'C63 H55 N9 O17 Zn4' _chemical_formula_weight 1471.64 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M Cc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 24.8414(6) _cell_length_b 31.1031(8) _cell_length_c 12.3400(3) _cell_angle_alpha 90.00 _cell_angle_beta 97.318(1) _cell_angle_gamma 90.00 _cell_volume 9456.8(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9715 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 30.52 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.034 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3008 _exptl_absorpt_coefficient_mu 1.054 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7027 _exptl_absorpt_correction_T_max 0.8664 _exptl_absorpt_process_details 'SADABS (Bruker-AXS, 2004)' _exptl_special_details ; ? ; _diffrn_radiation_probe x-ray _diffrn_ambient_temperature 150(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 'Bruker Nonius X8Apex CCD' _diffrn_measurement_method '\f scans' _diffrn_detector_area_resol_mean 25 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 61839 _diffrn_reflns_av_R_equivalents 0.0171 _diffrn_reflns_av_sigmaI/netI 0.0217 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -44 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 30.54 _reflns_number_total 25216 _reflns_number_gt 23012 _reflns_threshold_expression >2\s(I) _computing_data_collection 'APEX2 (Bruker-AXS, 2004)' _computing_cell_refinement 'SAINT (Bruker-AXS, 2004)' _computing_data_reduction 'SAINT (Bruker-AXS, 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1998)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1998)' _computing_molecular_graphics 'SHELXTL (Bruker-AXS, 2004)' _computing_publication_material 'CIFTAB-97 (Sheldrick, 1998)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+6.3199P] 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 0 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.472(8) _refine_ls_number_reflns 25216 _refine_ls_number_parameters 839 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0423 _refine_ls_R_factor_gt 0.0374 _refine_ls_wR_factor_ref 0.1311 _refine_ls_wR_factor_gt 0.1271 _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_restrained_S_all 1.097 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.179252(12) 0.255647(10) 0.38810(2) 0.01475(7) Uani 1 1 d . . . Zn2 Zn 0.228409(12) 0.245275(10) 0.19120(2) 0.01520(7) Uani 1 1 d . . . Zn3 Zn 0.026024(14) 0.365803(10) 0.58950(2) 0.01861(7) Uani 1 1 d . . . Zn4 Zn -0.118024(14) 0.369264(11) 0.49994(2) 0.01874(8) Uani 1 1 d . . . O1D O -0.05270(19) 0.42060(7) 0.5379(3) 0.0572(9) Uani 1 1 d . . . C1D C -0.06136(18) 0.45240(12) 0.5914(4) 0.0467(9) Uani 1 1 d . . . H1 H -0.0829 0.4489 0.6491 0.056 Uiso 1 1 calc R . . N1D N -0.04294(17) 0.49083(10) 0.5745(3) 0.0533(10) Uani 1 1 d . . . C2D C -0.0506(3) 0.52631(16) 0.6519(7) 0.093(2) Uani 1 1 d . . . H2A H -0.0338 0.5526 0.6282 0.139 Uiso 1 1 calc R . . H2B H -0.0336 0.5185 0.7253 0.139 Uiso 1 1 calc R . . H2C H -0.0895 0.5312 0.6533 0.139 Uiso 1 1 calc R . . C3D C -0.0133(4) 0.5010(2) 0.4858(7) 0.107(3) Uani 1 1 d . . . H3A H -0.0029 0.5314 0.4898 0.161 Uiso 1 1 calc R . . H3B H -0.0361 0.4954 0.4164 0.161 Uiso 1 1 calc R . . H3C H 0.0194 0.4831 0.4904 0.161 Uiso 1 1 calc R . . N11 N 0.14120(11) 0.26467(9) 0.5264(2) 0.0197(5) Uani 1 1 d . . . N12 N 0.07635(12) 0.30939(8) 0.6085(2) 0.0204(5) Uani 1 1 d . . . N13 N 0.07710(17) 0.23115(11) 0.6338(3) 0.0440(9) Uani 1 1 d . . . N14 N 0.15009(16) 0.27425(13) 0.7240(2) 0.0442(9) Uani 1 1 d . . . C11 C 0.10622(12) 0.30359(9) 0.5140(2) 0.0166(5) Uani 1 1 d . . . H11A H 0.1290 0.3292 0.5062 0.020 Uiso 1 1 calc R . . H11B H 0.0801 0.3009 0.4467 0.020 Uiso 1 1 calc R . . C12 C 0.10604(16) 0.22642(10) 0.5397(3) 0.0299(7) Uani 1 1 d . . . H12A H 0.0796 0.2229 0.4731 0.036 Uiso 1 1 calc R . . H12B H 0.1288 0.2002 0.5484 0.036 Uiso 1 1 calc R . . C13 C 0.17986(16) 0.26961(14) 0.6280(3) 0.0338(8) Uani 1 1 d . . . H13A H 0.2039 0.2441 0.6378 0.041 Uiso 1 1 calc R . . H13B H 0.2028 0.2953 0.6218 0.041 Uiso 1 1 calc R . . C14 C 0.04226(18) 0.26978(11) 0.6177(4) 0.0355(9) Uani 1 1 d . . . H14A H 0.0212 0.2730 0.6801 0.043 Uiso 1 1 calc R . . H14B H 0.0163 0.2664 0.5504 0.043 Uiso 1 1 calc R . . C15 C 0.1169(3) 0.23702(16) 0.7313(4) 0.0584(15) Uani 1 1 d . . . H15A H 0.0975 0.2397 0.7962 0.070 Uiso 1 1 calc R . . H15B H 0.1404 0.2113 0.7414 0.070 Uiso 1 1 calc R . . C16 C 0.11595(17) 0.31287(13) 0.7089(3) 0.0348(8) Uani 1 1 d . . . H16A H 0.1392 0.3384 0.7035 0.042 Uiso 1 1 calc R . . H16B H 0.0962 0.3167 0.7730 0.042 Uiso 1 1 calc R . . N21 N 0.26440(10) 0.23369(8) 0.0520(2) 0.0171(4) Uani 1 1 d . . . N22 N 0.33009(11) 0.18744(8) -0.0262(2) 0.0204(5) Uani 1 1 d . . . N23 N 0.32616(16) 0.26442(10) -0.0656(3) 0.0394(8) Uani 1 1 d . . . N24 N 0.25124(14) 0.21741(12) -0.1430(2) 0.0377(7) Uani 1 1 d . . . C21 C 0.30085(12) 0.19553(9) 0.0695(2) 0.0165(5) Uani 1 1 d . . . H21A H 0.3276 0.2003 0.1351 0.020 Uiso 1 1 calc R . . H21B H 0.2791 0.1699 0.0830 0.020 Uiso 1 1 calc R . . C22 C 0.29781(16) 0.27143(10) 0.0285(3) 0.0310(7) Uani 1 1 d . . . H22A H 0.2740 0.2969 0.0152 0.037 Uiso 1 1 calc R . . H22B H 0.3246 0.2775 0.0931 0.037 Uiso 1 1 calc R . . C23 C 0.22453(15) 0.22538(12) -0.0482(3) 0.0287(7) Uani 1 1 d . . . H23A H 0.2018 0.2002 -0.0350 0.034 Uiso 1 1 calc R . . H23B H 0.2003 0.2506 -0.0621 0.034 Uiso 1 1 calc R . . C24 C 0.36119(15) 0.22715(10) -0.0466(3) 0.0301(7) Uani 1 1 d . . . H24A H 0.3887 0.2327 0.0172 0.036 Uiso 1 1 calc R . . H24B H 0.3805 0.2225 -0.1110 0.036 Uiso 1 1 calc R . . C25 C 0.2844(2) 0.25490(15) -0.1616(4) 0.0526(13) Uani 1 1 d . . . H25A H 0.2605 0.2802 -0.1767 0.063 Uiso 1 1 calc R . . H25B H 0.3030 0.2497 -0.2269 0.063 Uiso 1 1 calc R . . C26 C 0.28753(16) 0.18034(12) -0.1223(3) 0.0319(7) Uani 1 1 d . . . H26A H 0.3055 0.1747 -0.1881 0.038 Uiso 1 1 calc R . . H26B H 0.2658 0.1547 -0.1086 0.038 Uiso 1 1 calc R . . O11 O 0.25876(11) 0.26405(11) 0.4472(2) 0.0358(6) Uani 1 1 d . . . O12 O 0.29832(12) 0.25322(9) 0.2953(2) 0.0318(6) Uani 1 1 d . . . C101 C 0.29988(14) 0.26003(10) 0.3963(3) 0.0234(6) Uani 1 1 d . . . C102 C 0.35467(14) 0.26263(11) 0.4646(3) 0.0231(6) Uani 1 1 d . . . C103 C 0.40025(14) 0.26009(13) 0.4185(3) 0.0285(7) Uani 1 1 d . . . H103 H 0.3981 0.2580 0.3413 0.034 Uiso 1 1 calc R . . C104 C 0.45238(15) 0.26039(13) 0.4829(3) 0.0268(7) Uani 1 1 d . . . C105 C 0.45508(13) 0.26350(11) 0.5970(3) 0.0226(6) Uani 1 1 d . . . C106 C 0.40604(16) 0.26735(19) 0.6442(3) 0.0459(11) Uani 1 1 d . . . H106 H 0.4072 0.2698 0.7212 0.055 Uiso 1 1 calc R . . C107 C 0.35690(17) 0.26760(19) 0.5788(3) 0.0451(10) Uani 1 1 d . . . H107 H 0.3243 0.2711 0.6105 0.054 Uiso 1 1 calc R . . C108 C 0.50068(16) 0.2570(2) 0.4366(3) 0.0598(17) Uani 1 1 d . . . H108 H 0.4993 0.2544 0.3596 0.072 Uiso 1 1 calc R . . C109 C 0.54972(16) 0.2574(2) 0.5001(3) 0.0556(15) Uani 1 1 d . . . H109 H 0.5820 0.2557 0.4664 0.067 Uiso 1 1 calc R . . C110 C 0.55368(14) 0.26029(11) 0.6150(3) 0.0245(6) Uani 1 1 d . . . C111 C 0.50624(13) 0.26236(12) 0.6618(3) 0.0239(6) Uani 1 1 d . . . H111 H 0.5080 0.2630 0.7391 0.029 Uiso 1 1 calc R . . C112 C 0.60809(13) 0.25821(10) 0.6821(3) 0.0212(6) Uani 1 1 d . . . O13 O 0.64808(11) 0.25860(10) 0.6319(2) 0.0342(6) Uani 1 1 d . . . O14 O 0.60921(10) 0.25578(8) 0.78440(19) 0.0252(5) Uani 1 1 d . . . O21 O 0.17711(11) 0.31637(7) 0.3296(2) 0.0296(5) Uani 1 1 d . . . O22 O 0.22065(13) 0.30959(8) 0.1823(2) 0.0364(6) Uani 1 1 d . . . C201 C 0.19445(15) 0.33074(10) 0.2462(3) 0.0257(7) Uani 1 1 d . . . C202 C 0.18267(16) 0.37747(10) 0.2177(3) 0.0294(7) Uani 1 1 d . . . C203 C 0.1984(3) 0.39442(14) 0.1206(5) 0.075(2) Uani 1 1 d . . . H203 H 0.2171 0.3769 0.0744 0.090 Uiso 1 1 calc R . . C204 C 0.1864(3) 0.43646(15) 0.0934(5) 0.081(2) Uani 1 1 d . . . H204 H 0.1975 0.4481 0.0286 0.097 Uiso 1 1 calc R . . C205 C 0.1578(2) 0.46268(13) 0.1596(4) 0.0459(11) Uani 1 1 d . . . C206 C 0.14224(17) 0.44546(10) 0.2559(3) 0.0309(7) Uani 1 1 d . . . C207 C 0.15571(15) 0.40203(10) 0.2837(3) 0.0271(7) Uani 1 1 d . . . H207 H 0.1457 0.3902 0.3492 0.032 Uiso 1 1 calc R . . C208 C 0.1444(2) 0.50557(13) 0.1294(4) 0.0534(12) Uani 1 1 d . . . H208 H 0.1573 0.5179 0.0673 0.064 Uiso 1 1 calc R . . C209 C 0.1127(2) 0.52919(12) 0.1898(4) 0.0419(9) Uani 1 1 d . . . C210 C 0.09621(19) 0.51198(12) 0.2851(4) 0.0427(10) Uani 1 1 d . . . H210 H 0.0750 0.5289 0.3278 0.051 Uiso 1 1 calc R . . C211 C 0.1105(2) 0.47101(12) 0.3170(4) 0.0409(9) Uani 1 1 d . . . H211 H 0.0988 0.4596 0.3815 0.049 Uiso 1 1 calc R . . C212 C 0.0935(2) 0.57341(12) 0.1479(4) 0.0461(11) Uani 1 1 d . . . O23 O 0.1168(2) 0.59127(10) 0.0751(3) 0.0758(12) Uani 1 1 d . . . O24 O 0.05476(13) 0.58869(9) 0.1869(3) 0.0505(8) Uani 1 1 d . . . O31 O 0.19325(11) 0.19150(8) 0.4041(2) 0.0325(6) Uani 1 1 d . . . O41 O -0.10964(10) 0.36134(8) 0.66147(19) 0.0255(5) Uani 1 1 d . . . O42 O -0.02361(10) 0.34035(7) 0.68567(19) 0.0253(5) Uani 1 1 d . . . C401 C -0.06686(13) 0.35170(9) 0.7207(2) 0.0195(6) Uani 1 1 d . . . C402 C -0.06774(14) 0.35312(11) 0.8423(2) 0.0226(6) Uani 1 1 d . . . C403 C -0.02031(15) 0.35427(12) 0.9105(3) 0.0261(7) Uani 1 1 d . . . H403 H 0.0132 0.3542 0.8811 0.031 Uiso 1 1 calc R . . C404 C -0.02053(14) 0.35558(12) 1.0260(3) 0.0260(6) Uani 1 1 d . . . C405 C -0.07137(13) 0.35449(11) 1.0687(3) 0.0238(6) Uani 1 1 d . . . C406 C -0.12041(15) 0.35414(13) 0.9950(3) 0.0301(7) Uani 1 1 d . . . H406 H -0.1544 0.3546 1.0224 0.036 Uiso 1 1 calc R . . C407 C -0.11848(14) 0.35318(13) 0.8846(3) 0.0289(7) Uani 1 1 d . . . H407 H -0.1513 0.3526 0.8358 0.035 Uiso 1 1 calc R . . C408 C 0.02793(17) 0.35589(15) 1.0998(3) 0.0354(8) Uani 1 1 d . . . H408 H 0.0619 0.3559 1.0720 0.042 Uiso 1 1 calc R . . C409 C 0.02699(15) 0.35610(14) 1.2101(3) 0.0313(7) Uani 1 1 d . . . H409 H 0.0599 0.3575 1.2583 0.038 Uiso 1 1 calc R . . C410 C -0.02349(14) 0.35428(10) 1.2524(2) 0.0219(6) Uani 1 1 d . . . C411 C -0.07124(14) 0.35404(12) 1.1823(3) 0.0242(6) Uani 1 1 d . . . H411 H -0.1048 0.3536 1.2115 0.029 Uiso 1 1 calc R . . C412 C -0.02424(14) 0.35373(9) 1.3724(2) 0.0199(6) Uani 1 1 d . . . O43 O 0.01936(11) 0.36483(8) 1.43041(19) 0.0272(5) Uani 1 1 d . . . O44 O -0.06647(10) 0.34096(7) 1.4101(2) 0.0251(5) Uani 1 1 d . . . O32 O 0.22656(12) 0.18385(7) 0.2459(2) 0.0317(6) Uani 1 1 d . . . C301 C 0.21444(13) 0.17013(10) 0.3352(3) 0.0230(6) Uani 1 1 d . . . C302 C 0.22885(17) 0.12468(11) 0.3630(3) 0.0308(7) Uani 1 1 d . . . C303 C 0.25376(15) 0.09938(10) 0.2920(3) 0.0260(6) Uani 1 1 d . . . H303 H 0.2601 0.1107 0.2232 0.031 Uiso 1 1 calc R . . C304 C 0.26990(16) 0.05701(10) 0.3202(3) 0.0284(7) Uani 1 1 d . . . C305 C 0.2598(2) 0.03995(12) 0.4208(4) 0.0442(10) Uani 1 1 d . . . C306 C 0.2328(3) 0.06552(14) 0.4913(4) 0.0685(18) Uani 1 1 d . . . H306 H 0.2247 0.0539 0.5586 0.082 Uiso 1 1 calc R . . C307 C 0.2181(2) 0.10694(14) 0.4637(4) 0.0520(12) Uani 1 1 d . . . H307 H 0.2004 0.1239 0.5127 0.062 Uiso 1 1 calc R . . C308 C 0.29783(19) 0.03154(12) 0.2493(4) 0.0403(9) Uani 1 1 d . . . H308 H 0.3056 0.0431 0.1817 0.048 Uiso 1 1 calc R . . C309 C 0.3135(2) -0.00959(13) 0.2780(4) 0.0474(11) Uani 1 1 d . . . H309 H 0.3318 -0.0264 0.2298 0.057 Uiso 1 1 calc R . . C310 C 0.30276(19) -0.02724(12) 0.3776(4) 0.0422(10) Uani 1 1 d . . . C311 C 0.2775(2) -0.00289(13) 0.4474(4) 0.0504(12) Uani 1 1 d . . . H311 H 0.2713 -0.0147 0.5157 0.061 Uiso 1 1 calc R . . C312 C 0.3248(2) -0.07010(12) 0.4131(5) 0.0539(13) Uani 1 1 d . . . O33 O 0.35205(16) -0.09115(10) 0.3509(4) 0.0689(12) Uani 1 1 d . . . O34 O 0.32034(14) -0.08403(9) 0.5056(3) 0.0534(8) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.01141(16) 0.01898(14) 0.01362(14) 0.00092(11) 0.00067(11) 0.00272(11) Zn2 0.01079(16) 0.02009(14) 0.01443(15) 0.00077(11) 0.00054(11) 0.00252(12) Zn3 0.01888(17) 0.02252(15) 0.01448(15) -0.00234(11) 0.00231(12) 0.00102(12) Zn4 0.01919(18) 0.02270(15) 0.01449(15) 0.00031(11) 0.00278(12) -0.00061(12) O1D 0.096(3) 0.0295(10) 0.0559(15) -0.0135(14) 0.0463(17) -0.0207(16) C1D 0.052(2) 0.0375(17) 0.053(2) -0.0067(16) 0.0152(18) -0.0082(15) N1D 0.0509(19) 0.0271(13) 0.084(3) -0.0027(14) 0.016(2) -0.0033(14) C2D 0.089(4) 0.037(2) 0.152(6) -0.034(3) 0.015(4) 0.002(2) C3D 0.149(7) 0.078(4) 0.107(6) 0.003(4) 0.061(5) -0.045(5) N11 0.0205(13) 0.0245(11) 0.0145(11) 0.0035(9) 0.0038(9) 0.0082(10) N12 0.0243(14) 0.0232(11) 0.0144(11) 0.0023(8) 0.0046(9) 0.0068(10) N13 0.060(2) 0.0272(14) 0.054(2) 0.0158(14) 0.0411(19) 0.0164(14) N14 0.052(2) 0.065(2) 0.0150(12) 0.0055(13) 0.0028(13) 0.0375(17) C11 0.0178(14) 0.0190(12) 0.0136(12) 0.0002(9) 0.0038(10) 0.0017(10) C12 0.0371(19) 0.0180(12) 0.0399(18) 0.0058(11) 0.0253(15) 0.0045(12) C13 0.0328(19) 0.054(2) 0.0138(13) -0.0008(13) -0.0012(12) 0.0245(16) C14 0.045(2) 0.0245(14) 0.044(2) 0.0082(13) 0.0308(17) 0.0091(14) C15 0.089(4) 0.060(3) 0.035(2) 0.0302(18) 0.041(2) 0.050(3) C16 0.0380(19) 0.051(2) 0.0144(13) -0.0054(12) 0.0001(13) 0.0233(16) N21 0.0142(12) 0.0211(10) 0.0161(11) 0.0025(8) 0.0028(9) 0.0022(9) N22 0.0202(13) 0.0252(11) 0.0169(11) 0.0027(9) 0.0067(9) 0.0048(10) N23 0.0431(19) 0.0297(14) 0.052(2) 0.0223(13) 0.0317(16) 0.0160(13) N24 0.0371(16) 0.0601(19) 0.0153(12) 0.0052(11) 0.0016(11) 0.0249(14) C21 0.0137(14) 0.0203(12) 0.0152(12) 0.0025(9) 0.0005(10) 0.0039(10) C22 0.0312(18) 0.0193(13) 0.046(2) 0.0076(12) 0.0185(15) 0.0051(12) C23 0.0234(16) 0.0434(18) 0.0178(14) -0.0018(12) -0.0038(12) 0.0104(13) C24 0.0242(16) 0.0249(14) 0.046(2) 0.0121(13) 0.0206(14) 0.0060(11) C25 0.067(3) 0.064(3) 0.031(2) 0.0309(18) 0.023(2) 0.042(2) C26 0.0315(17) 0.0462(18) 0.0162(14) -0.0015(12) -0.0030(12) 0.0144(14) O11 0.0125(12) 0.0629(17) 0.0310(13) 0.0020(12) -0.0014(9) 0.0010(11) O12 0.0203(14) 0.0488(15) 0.0240(12) -0.0036(10) -0.0066(10) -0.0008(10) C101 0.0169(16) 0.0267(14) 0.0247(15) 0.0030(11) -0.0051(12) -0.0010(11) C102 0.0116(14) 0.0376(16) 0.0185(13) 0.0035(11) -0.0040(10) -0.0001(12) C103 0.0153(16) 0.053(2) 0.0158(14) -0.0063(13) -0.0034(12) 0.0009(14) C104 0.0129(15) 0.051(2) 0.0159(13) -0.0016(13) -0.0005(11) 0.0008(13) C105 0.0123(14) 0.0386(16) 0.0161(13) 0.0030(11) -0.0010(10) -0.0007(12) C106 0.0164(17) 0.102(3) 0.0191(16) 0.0056(18) 0.0022(13) 0.0006(18) C107 0.0153(17) 0.102(3) 0.0186(15) 0.0076(18) 0.0023(12) 0.0018(18) C108 0.0117(17) 0.154(5) 0.0123(15) -0.005(2) -0.0025(12) 0.007(2) C109 0.0088(16) 0.139(5) 0.0189(16) -0.002(2) 0.0003(12) 0.0034(19) C110 0.0131(15) 0.0406(17) 0.0191(14) 0.0019(12) -0.0002(11) 0.0024(12) C111 0.0133(15) 0.0428(17) 0.0149(13) 0.0014(12) -0.0009(11) -0.0006(12) C112 0.0074(14) 0.0348(16) 0.0204(14) -0.0004(11) -0.0015(11) -0.0007(10) O13 0.0127(12) 0.0675(18) 0.0218(12) 0.0033(11) -0.0003(9) 0.0001(11) O14 0.0117(12) 0.0441(13) 0.0183(11) 0.0017(9) -0.0042(9) 0.0021(9) O21 0.0390(14) 0.0208(10) 0.0303(12) 0.0059(9) 0.0092(10) 0.0020(9) O22 0.0479(16) 0.0224(10) 0.0426(15) 0.0073(10) 0.0200(12) 0.0128(10) C201 0.0279(18) 0.0184(13) 0.0311(16) 0.0039(11) 0.0054(13) 0.0025(12) C202 0.037(2) 0.0176(12) 0.0359(18) 0.0086(12) 0.0152(15) 0.0082(13) C203 0.140(6) 0.0284(19) 0.072(3) 0.027(2) 0.074(4) 0.038(3) C204 0.155(6) 0.036(2) 0.064(3) 0.029(2) 0.066(4) 0.034(3) C205 0.068(3) 0.0262(16) 0.047(2) 0.0122(15) 0.020(2) 0.0137(16) C206 0.0375(19) 0.0192(13) 0.0364(18) 0.0027(12) 0.0057(15) 0.0057(12) C207 0.0317(19) 0.0188(13) 0.0311(16) 0.0055(11) 0.0056(13) 0.0044(12) C208 0.085(4) 0.0283(17) 0.050(2) 0.0153(16) 0.018(2) 0.0159(19) C209 0.057(3) 0.0215(14) 0.044(2) 0.0043(13) -0.0044(18) 0.0096(15) C210 0.049(2) 0.0251(15) 0.055(2) 0.0009(15) 0.0129(19) 0.0129(15) C211 0.054(3) 0.0256(15) 0.047(2) 0.0047(15) 0.0197(18) 0.0061(16) C212 0.061(3) 0.0254(15) 0.047(2) -0.0013(14) -0.0132(19) 0.0061(16) O23 0.142(4) 0.0370(15) 0.0494(19) 0.0192(13) 0.014(2) 0.032(2) O24 0.0479(16) 0.0307(12) 0.073(2) 0.0145(13) 0.0083(15) 0.0091(12) O31 0.0393(14) 0.0245(10) 0.0362(13) 0.0051(9) 0.0148(11) 0.0111(9) O41 0.0201(12) 0.0415(12) 0.0147(10) -0.0036(8) 0.0018(8) -0.0037(9) O42 0.0315(13) 0.0262(10) 0.0204(10) 0.0034(8) 0.0119(9) 0.0050(9) C401 0.0214(15) 0.0213(12) 0.0162(12) -0.0019(9) 0.0043(11) -0.0041(10) C402 0.0234(16) 0.0324(15) 0.0124(12) -0.0001(10) 0.0037(11) 0.0002(12) C403 0.0186(16) 0.0394(17) 0.0206(15) 0.0011(12) 0.0034(12) -0.0021(13) C404 0.0204(16) 0.0414(17) 0.0173(13) 0.0033(12) 0.0067(11) -0.0016(13) C405 0.0133(14) 0.0384(16) 0.0192(13) 0.0013(11) 0.0005(11) 0.0007(12) C406 0.0140(15) 0.057(2) 0.0197(15) -0.0030(14) 0.0024(11) -0.0029(14) C407 0.0165(16) 0.0488(19) 0.0211(14) -0.0021(13) 0.0016(12) 0.0025(13) C408 0.0158(16) 0.073(2) 0.0179(14) 0.0010(16) 0.0058(11) -0.0032(17) C409 0.0187(16) 0.059(2) 0.0154(14) 0.0031(13) -0.0003(12) 0.0011(14) C410 0.0196(15) 0.0295(14) 0.0168(13) 0.0040(10) 0.0026(11) -0.0005(11) C411 0.0168(15) 0.0395(17) 0.0173(14) 0.0013(12) 0.0064(11) -0.0008(12) C412 0.0249(16) 0.0194(12) 0.0159(12) 0.0047(9) 0.0048(11) 0.0039(11) O43 0.0204(12) 0.0433(13) 0.0172(10) 0.0026(8) -0.0005(9) 0.0061(9) O44 0.0262(12) 0.0260(10) 0.0256(11) -0.0022(8) 0.0130(9) -0.0053(9) O32 0.0424(15) 0.0191(10) 0.0359(13) 0.0051(9) 0.0141(11) 0.0036(10) C301 0.0174(15) 0.0217(13) 0.0302(16) 0.0038(11) 0.0036(12) 0.0041(11) C302 0.038(2) 0.0247(14) 0.0313(17) 0.0066(12) 0.0089(15) 0.0091(13) C303 0.0276(17) 0.0234(13) 0.0281(15) 0.0033(11) 0.0074(13) 0.0036(12) C304 0.0328(18) 0.0224(13) 0.0308(16) 0.0025(11) 0.0072(13) 0.0078(12) C305 0.074(3) 0.0260(16) 0.0352(19) 0.0065(13) 0.0159(19) 0.0196(17) C306 0.138(5) 0.034(2) 0.043(2) 0.0167(18) 0.047(3) 0.033(3) C307 0.087(3) 0.037(2) 0.038(2) 0.0108(16) 0.032(2) 0.027(2) C308 0.051(2) 0.0265(16) 0.047(2) -0.0026(14) 0.0218(18) 0.0070(15) C309 0.049(3) 0.0310(17) 0.067(3) -0.0055(18) 0.026(2) 0.0084(16) C310 0.043(2) 0.0242(15) 0.057(3) -0.0007(15) -0.0006(18) 0.0141(14) C311 0.083(3) 0.0311(17) 0.039(2) 0.0110(14) 0.015(2) 0.0237(19) C312 0.051(2) 0.0214(15) 0.083(3) -0.0030(17) -0.016(2) 0.0103(15) O33 0.065(2) 0.0292(13) 0.119(3) 0.0048(16) 0.037(2) 0.0209(13) O34 0.069(2) 0.0297(12) 0.0560(18) 0.0053(11) -0.0126(15) 0.0176(12) _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 Zn2 2.8730(3) . ? Zn1 N11 2.073(3) . yes Zn1 O11 2.033(3) . yes Zn1 O14 2.055(2) 4_454 yes Zn1 O21 2.020(2) . yes Zn1 O31 2.031(2) . yes Zn2 N21 2.067(3) . yes Zn2 O12 2.039(3) . yes Zn2 O13 2.040(3) 4_454 yes Zn2 O22 2.011(2) . yes Zn2 O32 2.029(2) . yes Zn3 N12 2.150(3) . yes Zn3 O24 1.934(3) 2_565 yes Zn3 O42 1.982(2) . yes Zn3 O43 1.949(2) 1_554 yes Zn4 O1D 2.282(4) . yes Zn4 N22 2.184(3) 4_455 yes Zn4 O41 1.993(2) . yes Zn4 O44 2.002(2) 1_554 yes Zn4 O33 2.259(4) 3_455 yes Zn4 O34 2.118(3) 3_455 yes O1D C1D 1.223(5) . ? C1D H1 0.9500 . ? C1D N1D 1.306(5) . ? N1D C2D 1.488(6) . ? N1D C3D 1.431(8) . ? C2D H2A 0.9800 . ? C2D H2B 0.9800 . ? C2D H2C 0.9800 . ? C3D H3A 0.9800 . ? C3D H3B 0.9800 . ? C3D H3C 0.9800 . ? N11 C11 1.486(4) . ? N11 C12 1.497(4) . ? N11 C13 1.487(4) . ? N12 C11 1.471(4) . ? N12 C14 1.507(5) . ? N12 C16 1.485(4) . ? N13 C12 1.449(5) . ? N13 C14 1.479(5) . ? N13 C15 1.468(8) . ? N14 C13 1.482(5) . ? N14 C15 1.431(8) . ? N14 C16 1.469(5) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? N21 C21 1.492(4) . ? N21 C22 1.487(4) . ? N21 C23 1.505(4) . ? N22 Zn4 2.184(3) 4_554 ? N22 C21 1.485(4) . ? N22 C24 1.495(4) . ? N22 C26 1.501(4) . ? N23 C22 1.449(5) . ? N23 C24 1.450(4) . ? N23 C25 1.501(7) . ? N24 C23 1.438(5) . ? N24 C25 1.463(7) . ? N24 C26 1.466(5) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? O11 C101 1.271(5) . ? O12 C101 1.260(4) . ? C101 C102 1.509(4) . ? C102 C103 1.333(5) . ? C102 C107 1.411(5) . ? C103 H103 0.9500 . ? C103 C104 1.431(5) . ? C104 C105 1.404(3) . ? C104 C108 1.398(6) . ? C105 C106 1.421(5) . ? C105 C111 1.413(4) . ? C106 H106 0.9500 . ? C106 C107 1.375(5) . ? C107 H107 0.9500 . ? C108 H108 0.9500 . ? C108 C109 1.362(5) . ? C109 H109 0.9500 . ? C109 C110 1.411(5) . ? C110 C111 1.378(5) . ? C110 C112 1.494(4) . ? C111 H111 0.9500 . ? C112 O13 1.236(4) . ? C112 O14 1.262(4) . ? O13 Zn2 2.040(3) 4 ? O14 Zn1 2.055(2) 4 ? O21 C201 1.247(4) . ? O22 C201 1.268(4) . ? C201 C202 1.515(4) . ? C202 C203 1.409(6) . ? C202 C207 1.355(5) . ? C203 H203 0.9500 . ? C203 C204 1.374(6) . ? C204 H204 0.9500 . ? C204 C205 1.408(7) . ? C205 C206 1.402(6) . ? C205 C208 1.413(5) . ? C206 C207 1.423(4) . ? C206 C211 1.405(6) . ? C207 H207 0.9500 . ? C208 H208 0.9500 . ? C208 C209 1.364(7) . ? C209 C210 1.400(7) . ? C209 C212 1.525(5) . ? C210 H210 0.9500 . ? C210 C211 1.367(5) . ? C211 H211 0.9500 . ? C212 Zn3 2.567(4) 2_564 ? C212 O23 1.258(6) . ? C212 O24 1.225(6) . ? O24 Zn3 1.933(3) 2_564 ? O31 C301 1.248(4) . ? O41 C401 1.247(4) . ? O42 C401 1.258(4) . ? C401 C402 1.504(4) . ? C402 C403 1.359(5) . ? C402 C407 1.425(5) . ? C403 H403 0.9500 . ? C403 C404 1.426(5) . ? C404 C405 1.430(3) . ? C404 C408 1.414(5) . ? C405 C406 1.425(5) . ? C405 C411 1.401(4) . ? C406 H406 0.9500 . ? C406 C407 1.369(5) . ? C407 H407 0.9500 . ? C408 H408 0.9500 . ? C408 C409 1.364(5) . ? C409 H409 0.9500 . ? C409 C410 1.420(5) . ? C410 C411 1.377(5) . ? C410 C412 1.483(4) . ? C411 H411 0.9500 . ? C412 O43 1.268(4) . ? C412 O44 1.264(4) . ? O43 Zn3 1.949(2) 1_556 ? O44 Zn4 2.002(2) 1_556 ? O32 C301 1.253(4) . ? C301 C302 1.488(4) . ? C302 C303 1.381(5) . ? C302 C307 1.417(5) . ? C303 H303 0.9500 . ? C303 C304 1.409(4) . ? C304 C305 1.401(5) . ? C304 C308 1.425(5) . ? C305 C306 1.410(6) . ? C305 C311 1.427(5) . ? C306 H306 0.9500 . ? C306 C307 1.370(6) . ? C307 H307 0.9500 . ? C308 H308 0.9500 . ? C308 C309 1.370(6) . ? C309 H309 0.9500 . ? C309 C310 1.402(7) . ? C310 C311 1.359(6) . ? C310 C312 1.486(5) . ? C311 H311 0.9500 . ? C312 Zn4 2.517(4) 3_545 ? C312 O33 1.269(6) . ? C312 O34 1.239(6) . ? O33 Zn4 2.259(4) 3_545 ? O34 Zn4 2.118(3) 3_545 ? 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 N11 Zn1 Zn2 177.56(7) . . ? O11 Zn1 Zn2 79.61(8) . . ? O11 Zn1 N11 102.20(11) . . yes O11 Zn1 O14 162.21(11) . 4_454 yes O14 Zn1 Zn2 82.61(7) 4_454 . ? O14 Zn1 N11 95.58(11) 4_454 . yes O21 Zn1 Zn2 78.30(8) . . ? O21 Zn1 N11 100.01(10) . . yes O21 Zn1 O11 89.33(12) . . yes O21 Zn1 O14 87.56(11) . 4_454 yes O21 Zn1 O31 161.76(10) . . yes O31 Zn1 Zn2 83.46(7) . . ? O31 Zn1 N11 98.23(10) . . yes O31 Zn1 O11 86.84(12) . . yes O31 Zn1 O14 90.67(11) . 4_454 ? N21 Zn2 Zn1 176.34(7) . . ? O12 Zn2 Zn1 82.73(8) . . ? O12 Zn2 N21 96.93(11) . . yes O12 Zn2 O13 161.61(11) . 4_454 yes O13 Zn2 Zn1 78.94(8) 4_454 . ? O13 Zn2 N21 101.45(10) 4_454 . yes O22 Zn2 Zn1 83.46(8) . . ? O22 Zn2 N21 100.19(11) . . yes O22 Zn2 O12 88.95(12) . . yes O22 Zn2 O13 87.51(13) . 4_454 yes O22 Zn2 O32 161.55(11) . . yes O32 Zn2 Zn1 78.12(7) . . ? O32 Zn2 N21 98.23(10) . . yes O32 Zn2 O12 87.60(11) . . yes O32 Zn2 O13 90.07(12) . 4_454 yes O24 Zn3 N12 111.49(12) 2_565 . yes O24 Zn3 O42 97.40(13) 2_565 . yes O24 Zn3 O43 127.92(13) 2_565 1_554 yes O42 Zn3 N12 90.36(10) . . yes O43 Zn3 N12 94.05(10) 1_554 . yes O43 Zn3 O42 128.12(11) 1_554 . yes N22 Zn4 O1 170.44(13) 4_455 . yes N22 Zn4 O33 101.12(12) 4_455 3_455 yes O41 Zn4 O1 84.27(13) . . yes O41 Zn4 N22 91.87(10) . 4_455 yes O41 Zn4 O44 120.47(11) . 1_554 yes O41 Zn4 O33 149.70(12) . 3_455 yes O41 Zn4 O34 92.04(12) . 3_455 yes O44 Zn4 O1D 86.15(11) 1_554 . yes O44 Zn4 N22 88.29(10) 1_554 4_455 yes O44 Zn4 O33 87.48(11) 1_554 3_455 yes O44 Zn4 O34 146.73(12) 1_554 3_455 yes O33 Zn4 O1D 86.41(15) 3_455 . yes O34 Zn4 O1D 90.66(13) 3_455 . yes O34 Zn4 N22 98.23(12) 3_455 4_455 yes O34 Zn4 O33 59.26(12) 3_455 3_455 yes C1D O1D Zn4 120.5(3) . . ? O1D C1D H1 117.8 . . ? O1D C1D N1D 124.4(4) . . ? N1D C1D H1 117.8 . . ? C1D N1D C2D 120.0(5) . . ? C1D N1D C3D 123.3(4) . . ? C3D N1D C2D 116.6(5) . . ? N1D C2D H2A 109.5 . . ? N1D C2D H2B 109.5 . . ? N1D C2D H2C 109.5 . . ? H2A C2D H2B 109.5 . . ? H2A C2D H2C 109.5 . . ? H2B C2D H2C 109.5 . . ? N1D C3D H3A 109.5 . . ? N1D C3D H3B 109.5 . . ? N1D C3D H3C 109.5 . . ? H3A C3D H3B 109.5 . . ? H3A C3D H3C 109.5 . . ? H3B C3D H3C 109.5 . . ? C11 N11 Zn1 110.31(17) . . ? C11 N11 C12 108.5(3) . . ? C11 N11 C13 108.0(2) . . ? C12 N11 Zn1 108.4(2) . . ? C13 N11 Zn1 113.3(2) . . ? C13 N11 C12 108.2(3) . . ? C11 N12 Zn3 111.04(17) . . ? C11 N12 C14 107.7(2) . . ? C11 N12 C16 108.8(3) . . ? C14 N12 Zn3 110.5(2) . . ? C16 N12 Zn3 110.2(2) . . ? C16 N12 C14 108.4(3) . . ? C12 N13 C14 108.4(3) . . ? C12 N13 C15 108.6(4) . . ? C15 N13 C14 109.3(4) . . ? C15 N14 C13 108.8(3) . . ? C15 N14 C16 110.0(4) . . ? C16 N14 C13 108.5(3) . . ? N11 C11 H11A 109.3 . . ? N11 C11 H11B 109.3 . . ? N12 C11 N11 111.4(2) . . ? N12 C11 H11A 109.3 . . ? N12 C11 H11B 109.3 . . ? H11A C11 H11B 108.0 . . ? N11 C12 H12A 109.4 . . ? N11 C12 H12B 109.4 . . ? N13 C12 N11 111.3(3) . . ? N13 C12 H12A 109.4 . . ? N13 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? N11 C13 H13A 109.6 . . ? N11 C13 H13B 109.6 . . ? N14 C13 N11 110.5(3) . . ? N14 C13 H13A 109.6 . . ? N14 C13 H13B 109.6 . . ? H13A C13 H13B 108.1 . . ? N12 C14 H14A 109.6 . . ? N12 C14 H14B 109.6 . . ? N13 C14 N12 110.5(3) . . ? N13 C14 H14A 109.6 . . ? N13 C14 H14B 109.6 . . ? H14A C14 H14B 108.1 . . ? N13 C15 H15A 109.1 . . ? N13 C15 H15B 109.1 . . ? N14 C15 N13 112.5(3) . . ? N14 C15 H15A 109.1 . . ? N14 C15 H15B 109.1 . . ? H15A C15 H15B 107.8 . . ? N12 C16 H16A 109.5 . . ? N12 C16 H16B 109.5 . . ? N14 C16 N12 110.9(3) . . ? N14 C16 H16A 109.5 . . ? N14 C16 H16B 109.5 . . ? H16A C16 H16B 108.0 . . ? C21 N21 Zn2 109.69(17) . . ? C21 N21 C23 107.8(2) . . ? C22 N21 Zn2 109.6(2) . . ? C22 N21 C21 108.2(2) . . ? C22 N21 C23 107.5(3) . . ? C23 N21 Zn2 113.8(2) . . ? C21 N22 Zn4 111.00(17) . 4_554 ? C21 N22 C24 108.0(2) . . ? C21 N22 C26 106.6(3) . . ? C24 N22 Zn4 112.6(2) . 4_554 ? C24 N22 C26 108.4(3) . . ? C26 N22 Zn4 110.0(2) . 4_554 ? C22 N23 C24 109.5(3) . . ? C22 N23 C25 107.8(4) . . ? C24 N23 C25 108.0(3) . . ? C23 N24 C25 108.6(3) . . ? C23 N24 C26 109.4(3) . . ? C25 N24 C26 107.9(3) . . ? N21 C21 H21A 109.3 . . ? N21 C21 H21B 109.3 . . ? N22 C21 N21 111.6(2) . . ? N22 C21 H21A 109.3 . . ? N22 C21 H21B 109.3 . . ? H21A C21 H21B 108.0 . . ? N21 C22 H22A 109.2 . . ? N21 C22 H22B 109.2 . . ? N23 C22 N21 112.2(3) . . ? N23 C22 H22A 109.2 . . ? N23 C22 H22B 109.2 . . ? H22A C22 H22B 107.9 . . ? N21 C23 H23A 109.2 . . ? N21 C23 H23B 109.2 . . ? N24 C23 N21 112.0(3) . . ? N24 C23 H23A 109.2 . . ? N24 C23 H23B 109.2 . . ? H23A C23 H23B 107.9 . . ? N22 C24 H24A 109.2 . . ? N22 C24 H24B 109.2 . . ? N23 C24 N22 112.0(3) . . ? N23 C24 H24A 109.2 . . ? N23 C24 H24B 109.2 . . ? H24A C24 H24B 107.9 . . ? N23 C25 H25A 109.1 . . ? N23 C25 H25B 109.1 . . ? N24 C25 N23 112.3(3) . . ? N24 C25 H25A 109.1 . . ? N24 C25 H25B 109.1 . . ? H25A C25 H25B 107.9 . . ? N22 C26 H26A 109.2 . . ? N22 C26 H26B 109.2 . . ? N24 C26 N22 112.2(3) . . ? N24 C26 H26A 109.2 . . ? N24 C26 H26B 109.2 . . ? H26A C26 H26B 107.9 . . ? C101 O11 Zn1 128.0(2) . . ? C101 O12 Zn2 124.0(3) . . ? O11 C101 C102 116.3(3) . . ? O12 C101 O11 125.4(3) . . ? O12 C101 C102 118.3(3) . . ? C103 C102 C101 120.9(3) . . ? C103 C102 C107 120.4(3) . . ? C107 C102 C101 118.8(3) . . ? C102 C103 H103 119.3 . . ? C102 C103 C104 121.3(3) . . ? C104 C103 H103 119.3 . . ? C105 C104 C103 118.8(3) . . ? C108 C104 C103 122.4(3) . . ? C108 C104 C105 118.8(3) . . ? C104 C105 C106 118.9(2) . . ? C104 C105 C111 119.3(2) . . ? C111 C105 C106 121.8(3) . . ? C105 C106 H106 119.9 . . ? C107 C106 C105 120.2(4) . . ? C107 C106 H106 119.9 . . ? C102 C107 H107 119.8 . . ? C106 C107 C102 120.3(4) . . ? C106 C107 H107 119.8 . . ? C104 C108 H108 119.5 . . ? C109 C108 C104 121.0(4) . . ? C109 C108 H108 119.5 . . ? C108 C109 H109 119.3 . . ? C108 C109 C110 121.5(4) . . ? C110 C109 H109 119.3 . . ? C109 C110 C112 119.8(3) . . ? C111 C110 C109 118.0(3) . . ? C111 C110 C112 122.1(3) . . ? C105 C111 H111 119.3 . . ? C110 C111 C105 121.3(3) . . ? C110 C111 H111 119.3 . . ? O13 C112 C110 116.8(3) . . ? O13 C112 O14 125.8(3) . . ? O14 C112 C110 117.4(3) . . ? C112 O13 Zn2 129.2(2) . 4 ? C112 O14 Zn1 122.8(2) . 4 ? C201 O21 Zn1 129.3(2) . . ? C201 O22 Zn2 122.4(2) . . ? O21 C201 O22 125.8(3) . . ? O21 C201 C202 117.3(3) . . ? O22 C201 C202 116.9(3) . . ? C203 C202 C201 119.3(3) . . ? C207 C202 C201 119.8(3) . . ? C207 C202 C203 120.8(3) . . ? C202 C203 H203 120.4 . . ? C204 C203 C202 119.3(4) . . ? C204 C203 H203 120.4 . . ? C203 C204 H204 119.4 . . ? C203 C204 C205 121.3(4) . . ? C205 C204 H204 119.4 . . ? C204 C205 C208 120.9(4) . . ? C206 C205 C204 119.0(3) . . ? C206 C205 C208 120.1(4) . . ? C205 C206 C207 119.1(3) . . ? C205 C206 C211 118.3(3) . . ? C211 C206 C207 122.5(4) . . ? C202 C207 C206 120.6(3) . . ? C202 C207 H207 119.7 . . ? C206 C207 H207 119.7 . . ? C205 C208 H208 120.1 . . ? C209 C208 C205 119.9(4) . . ? C209 C208 H208 120.1 . . ? C208 C209 C210 120.2(3) . . ? C208 C209 C212 118.6(4) . . ? C210 C209 C212 121.1(4) . . ? C209 C210 H210 119.8 . . ? C211 C210 C209 120.3(4) . . ? C211 C210 H210 119.8 . . ? C206 C211 H211 119.5 . . ? C210 C211 C206 121.0(4) . . ? C210 C211 H211 119.5 . . ? C209 C212 Zn3 157.6(4) . 2_564 ? O23 C212 Zn3 79.5(3) . 2_564 ? O23 C212 C209 119.1(4) . . ? O24 C212 Zn3 46.2(2) . 2_564 ? O24 C212 C209 116.4(4) . . ? O24 C212 O23 124.4(4) . . ? C212 O24 Zn3 106.6(3) . 2_564 ? C301 O31 Zn1 122.6(2) . . ? C401 O41 Zn4 126.0(2) . . ? C401 O42 Zn3 135.8(2) . . ? O41 C401 O42 124.6(3) . . ? O41 C401 C402 117.2(3) . . ? O42 C401 C402 118.2(3) . . ? C403 C402 C401 119.8(3) . . ? C403 C402 C407 120.7(3) . . ? C407 C402 C401 119.5(3) . . ? C402 C403 H403 119.8 . . ? C402 C403 C404 120.5(3) . . ? C404 C403 H403 119.8 . . ? C403 C404 C405 118.9(3) . . ? C408 C404 C403 122.2(3) . . ? C408 C404 C405 118.8(3) . . ? C406 C405 C404 119.2(3) . . ? C411 C405 C404 118.7(2) . . ? C411 C405 C406 122.1(3) . . ? C405 C406 H406 120.0 . . ? C407 C406 C405 120.0(3) . . ? C407 C406 H406 120.0 . . ? C402 C407 H407 119.7 . . ? C406 C407 C402 120.6(3) . . ? C406 C407 H407 119.7 . . ? C404 C408 H408 119.3 . . ? C409 C408 C404 121.4(4) . . ? C409 C408 H408 119.3 . . ? C408 C409 H409 120.2 . . ? C408 C409 C410 119.7(3) . . ? C410 C409 H409 120.2 . . ? C409 C410 C412 119.5(3) . . ? C411 C410 C409 120.0(3) . . ? C411 C410 C412 120.6(3) . . ? C405 C411 H411 119.3 . . ? C410 C411 C405 121.4(3) . . ? C410 C411 H411 119.3 . . ? O43 C412 C410 116.2(3) . . ? O44 C412 C410 119.2(3) . . ? O44 C412 O43 124.5(3) . . ? C412 O43 Zn3 122.0(2) . 1_556 ? C412 O44 Zn4 133.2(2) . 1_556 ? C301 O32 Zn2 129.2(2) . . ? O31 C301 O32 126.0(3) . . ? O31 C301 C302 117.3(3) . . ? O32 C301 C302 116.7(3) . . ? C303 C302 C301 120.6(3) . . ? C303 C302 C307 119.0(3) . . ? C307 C302 C301 120.4(3) . . ? C302 C303 H303 119.6 . . ? C302 C303 C304 120.8(3) . . ? C304 C303 H303 119.6 . . ? C303 C304 C308 120.9(3) . . ? C305 C304 C303 119.8(3) . . ? C305 C304 C308 119.3(3) . . ? C304 C305 C306 119.0(3) . . ? C304 C305 C311 118.2(4) . . ? C306 C305 C311 122.7(4) . . ? C305 C306 H306 119.6 . . ? C307 C306 C305 120.7(4) . . ? C307 C306 H306 119.6 . . ? C302 C307 H307 119.7 . . ? C306 C307 C302 120.6(4) . . ? C306 C307 H307 119.7 . . ? C304 C308 H308 119.9 . . ? C309 C308 C304 120.2(4) . . ? C309 C308 H308 119.9 . . ? C308 C309 H309 119.5 . . ? C308 C309 C310 120.9(4) . . ? C310 C309 H309 119.5 . . ? C309 C310 C312 120.4(4) . . ? C311 C310 C309 119.4(4) . . ? C311 C310 C312 119.7(4) . . ? C305 C311 H311 119.1 . . ? C310 C311 C305 121.8(4) . . ? C310 C311 H311 119.1 . . ? C310 C312 Zn4 164.7(3) . 3_545 ? O33 C312 Zn4 63.6(2) . 3_545 ? O33 C312 C310 119.3(5) . . ? O34 C312 Zn4 57.1(2) . 3_545 ? O34 C312 C310 120.9(4) . . ? O34 C312 O33 119.6(4) . . ? C312 O33 Zn4 86.2(3) . 3_545 ? C312 O34 Zn4 93.4(3) . 3_545 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.230 _refine_diff_density_min -0.406 _refine_diff_density_rms 0.112 data_compound3 _database_code_depnum_ccdc_archive 'CCDC 787929' #TrackingRef '2065_web_deposit_cif_file_0_DenisG.Samsonenko_1281333071.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_structural '(Zn4 (C3 H7 N O) (C6 H12 N4)2 (C12 H6 O4)4) . 6(C6 H6)' _chemical_formula_sum 'C99 H91 N9 O17 Zn4' _chemical_formula_weight 1940.29 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.2527(2) _cell_length_b 31.2515(5) _cell_length_c 24.7184(4) _cell_angle_alpha 90.00 _cell_angle_beta 97.023(1) _cell_angle_gamma 90.00 _cell_volume 9394.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9646 _cell_measurement_theta_min 2.57 _cell_measurement_theta_max 30.49 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.372 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4016 _exptl_absorpt_coefficient_mu 1.080 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8130 _exptl_absorpt_correction_T_max 0.8813 _exptl_absorpt_process_details 'SADABS (Bruker-AXS, 2004)' _exptl_special_details ; ? ; _diffrn_radiation_probe x-ray _diffrn_ambient_temperature 150(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 'Bruker Nonius X8Apex CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 25 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 125023 _diffrn_reflns_av_R_equivalents 0.0279 _diffrn_reflns_av_sigmaI/netI 0.0264 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -44 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 30.52 _reflns_number_total 28654 _reflns_number_gt 23680 _reflns_threshold_expression >2\s(I) _computing_data_collection 'APEX2 (Bruker-AXS, 2004)' _computing_cell_refinement 'SAINT (Bruker-AXS, 2004)' _computing_data_reduction 'SAINT (Bruker-AXS, 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1998)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1998)' _computing_molecular_graphics 'SHELXTL (Bruker-AXS, 2004)' _computing_publication_material 'CIFTAB-97 (Sheldrick, 1998)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+7.9130P] 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 0 _refine_ls_number_reflns 28654 _refine_ls_number_parameters 1162 _refine_ls_number_restraints 90 _refine_ls_R_factor_all 0.0492 _refine_ls_R_factor_gt 0.0367 _refine_ls_wR_factor_ref 0.0916 _refine_ls_wR_factor_gt 0.0879 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.062 _refine_ls_shift/su_max 0.005 _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 0.410385(14) 0.740928(6) 0.793470(7) 0.01289(4) Uani 1 1 d . . . Zn2 Zn 0.612101(14) 0.729109(6) 0.746230(7) 0.01289(4) Uani 1 1 d . . . Zn3 Zn 0.701400(15) 0.638833(6) 0.433855(8) 0.01519(4) Uani 1 1 d . . . Zn4 Zn 0.796961(15) 0.623836(6) 0.581041(8) 0.01514(4) Uani 1 1 d . . . O1D O 0.76157(14) 0.57715(5) 0.51274(7) 0.0401(4) Uani 1 1 d . . . C1D C 0.7049(2) 0.54516(8) 0.51838(11) 0.0437(6) Uani 1 1 d . . . H1D H 0.6463 0.5479 0.5400 0.052 Uiso 1 1 calc R . . N1D N 0.7197(3) 0.50769(7) 0.49667(10) 0.0588(7) Uani 1 1 d . . . C2D C 0.8048(4) 0.50081(14) 0.4630(2) 0.1020(16) Uani 1 1 d . . . H2D1 H 0.8038 0.4708 0.4513 0.153 Uiso 1 1 calc R . . H2D2 H 0.8762 0.5074 0.4837 0.153 Uiso 1 1 calc R . . H2D3 H 0.7928 0.5195 0.4310 0.153 Uiso 1 1 calc R . . C3D C 0.6485(4) 0.47136(12) 0.50532(19) 0.1014(16) Uani 1 1 d . . . H3D1 H 0.6728 0.4462 0.4864 0.152 Uiso 1 1 calc R . . H3D2 H 0.5725 0.4783 0.4909 0.152 Uiso 1 1 calc R . . H3D3 H 0.6527 0.4653 0.5444 0.152 Uiso 1 1 calc R . . N11 N 0.26836(11) 0.75343(4) 0.82882(5) 0.0140(2) Uani 1 1 d . . . N12 N 0.18274(11) 0.80260(4) 0.88902(6) 0.0150(2) Uani 1 1 d . . . N13 N 0.14769(13) 0.72531(5) 0.89230(7) 0.0226(3) Uani 1 1 d . . . N14 N 0.07033(12) 0.76705(5) 0.81313(7) 0.0217(3) Uani 1 1 d . . . C11 C 0.28182(12) 0.79350(5) 0.86165(6) 0.0145(3) Uani 1 1 d . . . H11A H 0.3467 0.7907 0.8895 0.017 Uiso 1 1 calc R . . H11B H 0.2951 0.8178 0.8375 0.017 Uiso 1 1 calc R . . C12 C 0.16921(13) 0.75852(6) 0.78707(7) 0.0185(3) Uani 1 1 d . . . H12A H 0.1816 0.7824 0.7623 0.022 Uiso 1 1 calc R . . H12B H 0.1584 0.7321 0.7650 0.022 Uiso 1 1 calc R . . C13 C 0.24615(14) 0.71732(5) 0.86596(7) 0.0195(3) Uani 1 1 d . . . H13A H 0.2366 0.6905 0.8447 0.023 Uiso 1 1 calc R . . H13B H 0.3101 0.7137 0.8942 0.023 Uiso 1 1 calc R . . C14 C 0.08616(13) 0.80613(6) 0.84544(7) 0.0197(3) Uani 1 1 d . . . H14A H 0.0189 0.8121 0.8626 0.024 Uiso 1 1 calc R . . H14B H 0.0980 0.8304 0.8211 0.024 Uiso 1 1 calc R . . C15 C 0.16310(15) 0.76484(5) 0.92408(7) 0.0211(3) Uani 1 1 d . . . H15A H 0.2266 0.7614 0.9526 0.025 Uiso 1 1 calc R . . H15B H 0.0970 0.7702 0.9424 0.025 Uiso 1 1 calc R . . C16 C 0.05375(15) 0.73121(6) 0.84962(9) 0.0268(4) Uani 1 1 d . . . H16A H 0.0425 0.7046 0.8279 0.032 Uiso 1 1 calc R . . H16B H -0.0136 0.7364 0.8671 0.032 Uiso 1 1 calc R . . N21 N 0.74873(11) 0.72047(4) 0.70623(5) 0.0137(2) Uani 1 1 d . . . N22 N 0.82428(10) 0.67836(4) 0.63538(6) 0.0139(2) Uani 1 1 d . . . N23 N 0.85064(12) 0.75615(5) 0.63988(6) 0.0194(3) Uani 1 1 d . . . N24 N 0.94768(11) 0.71057(5) 0.71024(6) 0.0197(3) Uani 1 1 d . . . C21 C 0.73222(12) 0.68292(5) 0.66890(6) 0.0138(3) Uani 1 1 d . . . H21A H 0.7266 0.6566 0.6907 0.017 Uiso 1 1 calc R . . H21B H 0.6624 0.6864 0.6446 0.017 Uiso 1 1 calc R . . C22 C 0.75942(14) 0.75970(5) 0.67215(7) 0.0174(3) Uani 1 1 d . . . H22A H 0.6903 0.7640 0.6475 0.021 Uiso 1 1 calc R . . H22B H 0.7708 0.7850 0.6963 0.021 Uiso 1 1 calc R . . C23 C 0.85535(13) 0.71433(6) 0.74225(7) 0.0181(3) Uani 1 1 d . . . H23A H 0.8680 0.7389 0.7675 0.022 Uiso 1 1 calc R . . H23B H 0.8509 0.6881 0.7644 0.022 Uiso 1 1 calc R . . C24 C 0.83235(14) 0.71910(5) 0.60403(7) 0.0178(3) Uani 1 1 d . . . H24A H 0.8937 0.7167 0.5816 0.021 Uiso 1 1 calc R . . H24B H 0.7636 0.7233 0.5791 0.021 Uiso 1 1 calc R . . C25 C 0.92864(13) 0.67377(5) 0.67346(7) 0.0184(3) Uani 1 1 d . . . H25A H 0.9249 0.6474 0.6953 0.022 Uiso 1 1 calc R . . H25B H 0.9913 0.6709 0.6519 0.022 Uiso 1 1 calc R . . C26 C 0.95273(14) 0.74961(6) 0.67706(8) 0.0226(4) Uani 1 1 d . . . H26A H 0.9655 0.7747 0.7015 0.027 Uiso 1 1 calc R . . H26B H 1.0155 0.7474 0.6555 0.027 Uiso 1 1 calc R . . O11 O 0.50796(10) 0.74378(4) 0.67597(5) 0.0213(2) Uani 1 1 d . . . O12 O 0.35083(10) 0.73779(4) 0.71368(5) 0.0216(3) Uani 1 1 d . . . C101 C 0.40450(14) 0.74231(5) 0.67341(7) 0.0173(3) Uani 1 1 d . . . C102 C 0.33687(14) 0.74601(6) 0.61880(7) 0.0188(3) Uani 1 1 d . . . C103 C 0.38265(14) 0.76053(6) 0.57422(7) 0.0207(3) Uani 1 1 d . . . H103 H 0.4583 0.7681 0.5779 0.025 Uiso 1 1 calc R . . C104 C 0.31798(14) 0.76433(6) 0.52245(7) 0.0195(3) Uani 1 1 d . . . C105 C 0.36280(15) 0.77948(7) 0.47579(7) 0.0261(4) Uani 1 1 d . . . H105 H 0.4374 0.7884 0.4789 0.031 Uiso 1 1 calc R . . C106 C 0.29892(15) 0.78137(7) 0.42625(7) 0.0248(4) Uani 1 1 d . . . H106 H 0.3301 0.7911 0.3951 0.030 Uiso 1 1 calc R . . C107 C 0.18659(14) 0.76887(6) 0.42099(7) 0.0185(3) Uani 1 1 d . . . C108 C 0.14091(14) 0.75530(6) 0.46583(7) 0.0200(3) Uani 1 1 d . . . H108 H 0.0654 0.7476 0.4623 0.024 Uiso 1 1 calc R . . C109 C 0.20507(14) 0.75258(6) 0.51772(7) 0.0192(3) Uani 1 1 d . . . C110 C 0.16016(14) 0.73752(7) 0.56419(7) 0.0248(4) Uani 1 1 d . . . H110 H 0.0849 0.7295 0.5612 0.030 Uiso 1 1 calc R . . C111 C 0.22409(14) 0.73434(7) 0.61356(7) 0.0239(4) Uani 1 1 d . . . H111 H 0.1927 0.7243 0.6445 0.029 Uiso 1 1 calc R . . C112 C 0.11986(14) 0.76978(5) 0.36550(7) 0.0181(3) Uani 1 1 d . . . O13 O 0.01960(10) 0.75934(4) 0.36235(5) 0.0222(3) Uani 1 1 d . . . O14 O 0.16993(11) 0.78043(5) 0.32619(5) 0.0251(3) Uani 1 1 d . . . O21 O 0.62621(11) 0.79278(4) 0.76145(6) 0.0243(3) Uani 1 1 d . . . O22 O 0.45516(11) 0.80361(4) 0.78192(5) 0.0223(3) Uani 1 1 d . . . C201 C 0.55004(14) 0.81612(5) 0.77496(7) 0.0181(3) Uani 1 1 d . . . C202 C 0.57753(14) 0.86255(5) 0.78490(7) 0.0184(3) Uani 1 1 d . . . C203 C 0.68495(16) 0.87762(6) 0.77905(9) 0.0265(4) Uani 1 1 d . . . H203 H 0.7370 0.8588 0.7662 0.032 Uiso 1 1 calc R . . C204 C 0.71380(16) 0.91894(6) 0.79185(9) 0.0302(4) Uani 1 1 d . . . H204 H 0.7859 0.9286 0.7879 0.036 Uiso 1 1 calc R . . C205 C 0.63723(15) 0.94770(6) 0.81107(8) 0.0229(3) Uani 1 1 d . . . C206 C 0.66534(16) 0.99034(6) 0.82606(9) 0.0271(4) Uani 1 1 d . . . H206 H 0.7369 1.0007 0.8222 0.032 Uiso 1 1 calc R . . C207 C 0.59070(17) 1.01692(6) 0.84609(8) 0.0255(4) Uani 1 1 d . . . C208 C 0.48326(17) 1.00216(6) 0.85133(9) 0.0299(4) Uani 1 1 d . . . H208 H 0.4316 1.0208 0.8647 0.036 Uiso 1 1 calc R . . C209 C 0.45349(16) 0.96094(6) 0.83713(9) 0.0273(4) Uani 1 1 d . . . H209 H 0.3815 0.9512 0.8411 0.033 Uiso 1 1 calc R . . C210 C 0.52931(14) 0.93280(5) 0.81658(7) 0.0199(3) Uani 1 1 d . . . C211 C 0.50129(14) 0.88982(5) 0.80263(7) 0.0197(3) Uani 1 1 d . . . H211 H 0.4291 0.8798 0.8056 0.024 Uiso 1 1 calc R . . C212 C 0.62519(19) 1.06083(6) 0.86594(8) 0.0295(4) Uani 1 1 d . . . O23 O 0.56001(15) 1.08381(5) 0.88829(7) 0.0391(4) Uani 1 1 d . . . O24 O 0.72230(13) 1.07329(5) 0.86244(7) 0.0349(3) Uani 1 1 d . . . O31 O 0.54670(11) 0.67017(4) 0.74177(5) 0.0229(3) Uani 1 1 d . . . O32 O 0.40847(11) 0.67506(4) 0.79315(5) 0.0223(3) Uani 1 1 d . . . C301 C 0.46670(14) 0.65482(5) 0.76294(7) 0.0181(3) Uani 1 1 d . . . C302 C 0.43791(14) 0.60902(5) 0.74934(7) 0.0194(3) Uani 1 1 d . . . C303 C 0.49730(14) 0.58689(5) 0.71463(7) 0.0190(3) Uani 1 1 d . . . H303 H 0.5594 0.6000 0.7020 0.023 Uiso 1 1 calc R . . C304 C 0.46694(14) 0.54487(5) 0.69760(7) 0.0192(3) Uani 1 1 d . . . C305 C 0.52383(16) 0.52234(6) 0.65967(8) 0.0249(4) Uani 1 1 d . . . H305 H 0.5860 0.5350 0.6465 0.030 Uiso 1 1 calc R . . C306 C 0.48927(17) 0.48237(6) 0.64197(8) 0.0275(4) Uani 1 1 d . . . H306 H 0.5271 0.4678 0.6162 0.033 Uiso 1 1 calc R . . C307 C 0.39804(16) 0.46267(6) 0.66170(8) 0.0237(4) Uani 1 1 d . . . C308 C 0.34430(16) 0.48324(6) 0.69977(8) 0.0255(4) Uani 1 1 d . . . H308 H 0.2854 0.4693 0.7142 0.031 Uiso 1 1 calc R . . C309 C 0.37544(15) 0.52508(6) 0.71790(8) 0.0225(3) Uani 1 1 d . . . C310 C 0.31707(17) 0.54824(6) 0.75483(9) 0.0301(4) Uani 1 1 d . . . H310 H 0.2567 0.5352 0.7691 0.036 Uiso 1 1 calc R . . C311 C 0.34707(17) 0.58906(6) 0.76985(9) 0.0284(4) Uani 1 1 d . . . H311 H 0.3069 0.6042 0.7942 0.034 Uiso 1 1 calc R . . C312 C 0.35456(16) 0.42029(6) 0.63898(8) 0.0251(4) Uani 1 1 d . . . O33 O 0.28150(12) 0.40091(5) 0.65956(7) 0.0348(3) Uani 1 1 d . . . O34 O 0.39500(12) 0.40679(5) 0.59671(6) 0.0314(3) Uani 1 1 d . . . O41 O 0.63425(10) 0.63348(4) 0.57274(5) 0.0220(3) Uani 1 1 d . . . O42 O 0.61167(10) 0.66093(4) 0.48867(5) 0.0193(2) Uani 1 1 d . . . C401 C 0.57546(13) 0.64564(5) 0.53037(7) 0.0155(3) Uani 1 1 d . . . C402 C 0.45392(13) 0.64195(6) 0.53028(7) 0.0180(3) Uani 1 1 d . . . C403 C 0.38533(13) 0.64683(6) 0.48254(7) 0.0197(3) Uani 1 1 d . . . H403 H 0.4157 0.6526 0.4497 0.024 Uiso 1 1 calc R . . C404 C 0.26962(13) 0.64342(6) 0.48147(7) 0.0198(3) Uani 1 1 d . . . C405 C 0.19712(14) 0.64894(7) 0.43273(7) 0.0247(4) Uani 1 1 d . . . H405 H 0.2260 0.6535 0.3993 0.030 Uiso 1 1 calc R . . C406 C 0.08567(14) 0.64777(7) 0.43362(7) 0.0231(4) Uani 1 1 d . . . H406 H 0.0375 0.6512 0.4008 0.028 Uiso 1 1 calc R . . C407 C 0.04196(13) 0.64139(6) 0.48358(7) 0.0185(3) Uani 1 1 d . . . C408 C 0.11031(13) 0.63445(6) 0.53121(7) 0.0211(3) Uani 1 1 d . . . H408 H 0.0799 0.6293 0.5641 0.025 Uiso 1 1 calc R . . C409 C 0.22599(14) 0.63499(6) 0.53127(7) 0.0205(3) Uani 1 1 d . . . C410 C 0.29906(14) 0.62936(7) 0.57991(7) 0.0263(4) Uani 1 1 d . . . H410 H 0.2703 0.6232 0.6130 0.032 Uiso 1 1 calc R . . C411 C 0.41035(14) 0.63268(7) 0.57972(7) 0.0240(4) Uani 1 1 d . . . H411 H 0.4584 0.6288 0.6125 0.029 Uiso 1 1 calc R . . C412 C -0.07952(13) 0.64359(5) 0.48480(7) 0.0158(3) Uani 1 1 d . . . O43 O -0.13905(9) 0.63676(4) 0.44016(5) 0.0201(2) Uani 1 1 d . . . O44 O -0.11478(10) 0.65378(4) 0.52865(5) 0.0202(2) Uani 1 1 d . . . C11B C 0.2669(3) 0.46192(10) 0.85593(13) 0.0573(7) Uani 1 1 d . . . H11C H 0.3325 0.4466 0.8522 0.069 Uiso 1 1 calc R . . C12B C 0.1735(3) 0.45479(10) 0.82028(13) 0.0579(8) Uani 1 1 d . . . H12C H 0.1749 0.4345 0.7917 0.069 Uiso 1 1 calc R . . C13B C 0.0779(3) 0.47674(11) 0.82558(13) 0.0614(8) Uani 1 1 d . . . H13C H 0.0141 0.4718 0.8005 0.074 Uiso 1 1 calc R . . C14B C 0.0744(3) 0.50574(10) 0.86695(15) 0.0663(9) Uani 1 1 d . . . H14C H 0.0083 0.5206 0.8709 0.080 Uiso 1 1 calc R . . C15B C 0.1686(3) 0.51321(11) 0.90316(16) 0.0732(10) Uani 1 1 d . . . H15C H 0.1669 0.5332 0.9320 0.088 Uiso 1 1 calc R . . C16B C 0.2646(3) 0.49151(11) 0.89718(15) 0.0683(9) Uani 1 1 d . . . H16C H 0.3292 0.4970 0.9215 0.082 Uiso 1 1 calc R . . C21B C 0.6107(3) 0.51848(11) 0.89870(14) 0.0652(8) Uani 1 1 d . . . H21C H 0.5646 0.5354 0.9183 0.078 Uiso 1 1 calc R . . C22B C 0.5803(3) 0.50933(11) 0.84536(14) 0.0623(8) Uani 1 1 d . . . H22C H 0.5119 0.5195 0.8278 0.075 Uiso 1 1 calc R . . C23B C 0.6470(3) 0.48557(12) 0.81672(16) 0.0747(10) Uani 1 1 d . . . H23C H 0.6254 0.4800 0.7792 0.090 Uiso 1 1 calc R . . C24B C 0.7436(3) 0.46990(13) 0.84115(18) 0.0799(11) Uani 1 1 d . . . H24C H 0.7891 0.4532 0.8208 0.096 Uiso 1 1 calc R . . C25B C 0.7758(3) 0.47793(14) 0.89471(19) 0.0840(12) Uani 1 1 d . . . H25C H 0.8431 0.4666 0.9120 0.101 Uiso 1 1 calc R . . C26B C 0.7096(4) 0.50294(15) 0.92439(15) 0.0823(12) Uani 1 1 d . . . H26C H 0.7320 0.5092 0.9617 0.099 Uiso 1 1 calc R . . C31B C 0.4956(3) 0.57845(11) 1.01734(14) 0.0671(9) Uani 1 1 d . . . H31B H 0.4961 0.5597 1.0476 0.081 Uiso 1 1 calc R . . C32B C 0.5903(3) 0.59848(11) 1.00825(15) 0.0687(9) Uani 1 1 d . . . H32B H 0.6559 0.5936 1.0322 0.082 Uiso 1 1 calc R . . C33B C 0.5914(4) 0.62570(11) 0.96457(19) 0.0819(12) Uani 1 1 d . . . H33B H 0.6569 0.6403 0.9585 0.098 Uiso 1 1 calc R . . C34B C 0.4935(5) 0.63149(14) 0.9290(2) 0.1025(17) Uani 1 1 d . . . H34B H 0.4927 0.6493 0.8978 0.123 Uiso 1 1 calc R . . C35B C 0.4001(4) 0.61133(15) 0.9397(2) 0.0961(14) Uani 1 1 d . . . H35B H 0.3335 0.6157 0.9164 0.115 Uiso 1 1 calc R . . C36B C 0.4011(4) 0.58470(13) 0.98413(17) 0.0793(11) Uani 1 1 d . . . H36B H 0.3355 0.5708 0.9914 0.095 Uiso 1 1 calc R . . C41B C 0.9571(4) 0.58847(10) 0.77837(13) 0.0678(10) Uani 1 1 d . . . H41B H 0.9905 0.5786 0.7480 0.081 Uiso 1 1 calc R . . C42B C 1.0189(4) 0.61007(11) 0.81958(16) 0.0752(10) Uani 1 1 d . . . H42B H 1.0945 0.6156 0.8176 0.090 Uiso 1 1 calc R . . C43B C 0.9696(5) 0.62381(11) 0.86434(15) 0.0889(15) Uani 1 1 d . . . H43B H 1.0114 0.6388 0.8933 0.107 Uiso 1 1 calc R . . C44B C 0.8619(4) 0.61574(13) 0.86644(17) 0.0887(13) Uani 1 1 d U . . H44B H 0.8282 0.6249 0.8971 0.106 Uiso 1 1 calc R . . C45B C 0.8007(4) 0.59441(13) 0.8246(2) 0.0946(14) Uani 1 1 d . . . H45B H 0.7249 0.5890 0.8264 0.114 Uiso 1 1 calc R . . C46B C 0.8489(4) 0.58100(11) 0.78056(14) 0.0750(11) Uani 1 1 d . . . H46B H 0.8065 0.5664 0.7515 0.090 Uiso 1 1 calc R . . C51B C 0.1457(4) 0.86644(11) 0.71641(15) 0.0764(11) Uani 1 1 d U . . H51B H 0.1972 0.8711 0.7478 0.092 Uiso 1 1 calc R . . C52B C 0.0419(4) 0.88041(12) 0.71576(16) 0.0824(11) Uani 1 1 d U . . H52B H 0.0208 0.8952 0.7464 0.099 Uiso 1 1 calc R . . C53B C -0.0344(5) 0.87337(14) 0.6706(2) 0.1030(15) Uani 1 1 d U . . H53B H -0.1082 0.8828 0.6702 0.124 Uiso 1 1 calc R . . C54B C -0.0017(5) 0.85229(14) 0.6258(2) 0.1044(15) Uani 1 1 d U . . H54B H -0.0533 0.8473 0.5946 0.125 Uiso 1 1 calc R . . C55B C 0.1021(5) 0.83904(12) 0.62661(18) 0.0975(13) Uani 1 1 d U . . H55B H 0.1239 0.8251 0.5955 0.117 Uiso 1 1 calc R . . C56B C 0.1787(5) 0.84537(12) 0.67203(18) 0.0929(13) Uani 1 1 d U . . H56B H 0.2521 0.8354 0.6726 0.111 Uiso 1 1 calc R . . C61B C -0.0947(4) 0.35300(12) 0.88100(19) 0.0887(12) Uani 1 1 d U . . H61B H -0.1226 0.3402 0.8473 0.106 Uiso 1 1 calc R . . C62B C -0.1504(4) 0.34774(14) 0.9234(2) 0.0863(11) Uani 1 1 d U . . H62B H -0.2166 0.3316 0.9198 0.104 Uiso 1 1 calc R . . C63B C -0.1106(5) 0.36608(17) 0.9732(2) 0.1056(15) Uani 1 1 d U . . H63B H -0.1489 0.3628 1.0041 0.127 Uiso 1 1 calc R . . C64B C -0.0125(5) 0.38958(17) 0.9767(2) 0.1114(17) Uani 1 1 d U . . H64B H 0.0168 0.4027 1.0100 0.134 Uiso 1 1 calc R . . C65B C 0.0407(4) 0.39329(16) 0.9307(2) 0.1057(16) Uani 1 1 d U . . H65B H 0.1079 0.4087 0.9323 0.127 Uiso 1 1 calc R . . C66B C -0.0033(4) 0.37494(14) 0.8835(2) 0.0963(13) Uani 1 1 d U . . H66B H 0.0326 0.3780 0.8517 0.116 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 0.01246(8) 0.01461(8) 0.01130(8) -0.00230(6) 0.00028(6) 0.00003(6) Zn2 0.01262(8) 0.01472(8) 0.01120(8) -0.00253(6) 0.00093(6) -0.00039(6) Zn3 0.01140(8) 0.01775(9) 0.01651(9) -0.00042(7) 0.00206(6) -0.00131(6) Zn4 0.01178(8) 0.01671(9) 0.01698(9) -0.00133(7) 0.00190(6) -0.00033(6) O1D 0.0444(9) 0.0316(8) 0.0477(10) -0.0128(7) 0.0196(8) -0.0132(7) C1D 0.0501(14) 0.0383(13) 0.0449(14) -0.0101(10) 0.0142(11) -0.0103(11) N1D 0.094(2) 0.0312(11) 0.0549(15) -0.0100(10) 0.0247(14) -0.0036(12) C2D 0.099(3) 0.068(3) 0.151(5) -0.029(3) 0.066(3) -0.003(2) C3D 0.166(5) 0.047(2) 0.102(3) -0.013(2) 0.057(3) -0.038(2) N11 0.0144(6) 0.0137(6) 0.0137(6) -0.0010(5) 0.0007(5) 0.0001(5) N12 0.0133(6) 0.0164(6) 0.0157(6) -0.0008(5) 0.0028(5) 0.0002(5) N13 0.0268(7) 0.0172(7) 0.0260(8) -0.0018(6) 0.0119(6) -0.0037(6) N14 0.0133(6) 0.0252(7) 0.0261(8) -0.0069(6) 0.0005(5) -0.0013(5) C11 0.0132(6) 0.0147(7) 0.0156(7) -0.0026(6) 0.0016(5) -0.0002(5) C12 0.0138(7) 0.0236(8) 0.0173(8) -0.0045(6) -0.0019(6) -0.0002(6) C13 0.0240(8) 0.0152(7) 0.0200(8) 0.0004(6) 0.0062(6) 0.0006(6) C14 0.0135(7) 0.0223(8) 0.0227(8) -0.0040(6) -0.0003(6) 0.0016(6) C15 0.0276(8) 0.0179(8) 0.0194(8) 0.0004(6) 0.0092(7) -0.0018(6) C16 0.0197(8) 0.0245(9) 0.0377(11) -0.0084(8) 0.0093(7) -0.0092(7) N21 0.0139(6) 0.0135(6) 0.0135(6) -0.0019(5) 0.0003(5) -0.0007(5) N22 0.0114(6) 0.0156(6) 0.0151(6) -0.0013(5) 0.0027(5) -0.0012(5) N23 0.0204(7) 0.0162(6) 0.0230(7) -0.0016(5) 0.0073(6) -0.0031(5) N24 0.0120(6) 0.0239(7) 0.0228(7) -0.0063(6) 0.0002(5) -0.0015(5) C21 0.0122(6) 0.0148(7) 0.0145(7) -0.0026(5) 0.0021(5) -0.0011(5) C22 0.0187(7) 0.0136(7) 0.0205(8) 0.0007(6) 0.0053(6) 0.0002(6) C23 0.0139(7) 0.0226(8) 0.0168(8) -0.0038(6) -0.0020(6) -0.0005(6) C24 0.0204(7) 0.0173(7) 0.0166(8) -0.0001(6) 0.0056(6) -0.0019(6) C25 0.0122(7) 0.0202(8) 0.0222(8) -0.0039(6) -0.0001(6) 0.0009(6) C26 0.0168(7) 0.0233(8) 0.0286(9) -0.0068(7) 0.0062(7) -0.0071(6) O11 0.0167(5) 0.0313(7) 0.0149(6) 0.0029(5) -0.0022(4) -0.0002(5) O12 0.0192(6) 0.0318(7) 0.0130(6) -0.0019(5) -0.0008(4) -0.0007(5) C101 0.0182(7) 0.0204(7) 0.0121(7) -0.0009(6) -0.0029(6) 0.0012(6) C102 0.0181(7) 0.0252(8) 0.0121(7) -0.0016(6) -0.0020(6) 0.0016(6) C103 0.0145(7) 0.0307(9) 0.0160(8) 0.0007(7) -0.0017(6) -0.0009(6) C104 0.0156(7) 0.0269(9) 0.0158(8) 0.0004(6) 0.0006(6) -0.0001(6) C105 0.0159(7) 0.0462(12) 0.0159(8) 0.0055(8) 0.0005(6) -0.0042(7) C106 0.0196(8) 0.0394(11) 0.0148(8) 0.0042(7) 0.0001(6) -0.0006(7) C107 0.0197(7) 0.0225(8) 0.0119(7) -0.0005(6) -0.0030(6) 0.0027(6) C108 0.0165(7) 0.0263(8) 0.0161(8) 0.0001(6) -0.0025(6) -0.0014(6) C109 0.0165(7) 0.0256(8) 0.0151(7) 0.0005(6) 0.0001(6) 0.0006(6) C110 0.0155(7) 0.0417(11) 0.0165(8) 0.0024(7) -0.0005(6) -0.0042(7) C111 0.0189(8) 0.0397(11) 0.0129(8) 0.0020(7) 0.0014(6) -0.0017(7) C112 0.0225(8) 0.0186(7) 0.0118(7) 0.0004(6) -0.0035(6) 0.0028(6) O13 0.0207(6) 0.0287(7) 0.0156(6) 0.0026(5) -0.0042(5) -0.0011(5) O14 0.0261(6) 0.0357(7) 0.0126(6) 0.0028(5) -0.0010(5) -0.0034(5) O21 0.0269(6) 0.0177(6) 0.0291(7) -0.0077(5) 0.0068(5) -0.0014(5) O22 0.0241(6) 0.0156(6) 0.0275(7) -0.0008(5) 0.0042(5) -0.0031(5) C201 0.0253(8) 0.0158(7) 0.0130(7) -0.0013(6) 0.0021(6) -0.0017(6) C202 0.0239(8) 0.0142(7) 0.0175(8) -0.0015(6) 0.0044(6) -0.0025(6) C203 0.0255(9) 0.0200(8) 0.0363(11) -0.0049(7) 0.0133(8) -0.0026(7) C204 0.0250(9) 0.0225(9) 0.0459(12) -0.0058(8) 0.0152(8) -0.0054(7) C205 0.0238(8) 0.0164(8) 0.0292(9) -0.0029(7) 0.0061(7) -0.0023(6) C206 0.0274(9) 0.0174(8) 0.0368(11) -0.0040(7) 0.0055(8) -0.0058(7) C207 0.0337(10) 0.0147(8) 0.0280(10) -0.0023(7) 0.0037(8) -0.0022(7) C208 0.0331(10) 0.0181(8) 0.0402(12) -0.0041(8) 0.0105(9) 0.0013(7) C209 0.0245(9) 0.0188(8) 0.0401(11) -0.0026(8) 0.0097(8) -0.0011(7) C210 0.0214(8) 0.0152(7) 0.0232(8) -0.0007(6) 0.0032(6) -0.0010(6) C211 0.0203(8) 0.0164(7) 0.0223(8) -0.0012(6) 0.0028(6) -0.0021(6) C212 0.0453(12) 0.0155(8) 0.0265(10) -0.0013(7) 0.0000(8) -0.0029(8) O23 0.0560(10) 0.0192(7) 0.0452(9) -0.0075(6) 0.0181(8) -0.0028(7) O24 0.0379(8) 0.0209(7) 0.0447(9) -0.0074(6) 0.0004(7) -0.0069(6) O31 0.0241(6) 0.0172(6) 0.0279(7) -0.0036(5) 0.0049(5) -0.0040(5) O32 0.0292(7) 0.0159(6) 0.0226(6) -0.0037(5) 0.0058(5) -0.0006(5) C301 0.0227(8) 0.0138(7) 0.0169(8) -0.0014(6) -0.0012(6) -0.0004(6) C302 0.0225(8) 0.0141(7) 0.0216(8) -0.0023(6) 0.0029(6) -0.0025(6) C303 0.0206(8) 0.0156(7) 0.0208(8) -0.0021(6) 0.0030(6) -0.0025(6) C304 0.0206(8) 0.0155(7) 0.0213(8) -0.0030(6) 0.0025(6) -0.0016(6) C305 0.0261(9) 0.0209(8) 0.0292(10) -0.0055(7) 0.0091(7) -0.0031(7) C306 0.0323(10) 0.0215(9) 0.0301(10) -0.0074(7) 0.0095(8) -0.0008(7) C307 0.0269(9) 0.0172(8) 0.0260(9) -0.0050(7) -0.0008(7) -0.0026(7) C308 0.0244(9) 0.0183(8) 0.0340(10) -0.0062(7) 0.0044(7) -0.0065(7) C309 0.0232(8) 0.0165(8) 0.0282(9) -0.0048(7) 0.0047(7) -0.0044(6) C310 0.0304(10) 0.0217(9) 0.0416(12) -0.0076(8) 0.0182(9) -0.0090(7) C311 0.0303(9) 0.0216(9) 0.0362(11) -0.0084(8) 0.0158(8) -0.0044(7) C312 0.0274(9) 0.0160(8) 0.0292(10) -0.0043(7) -0.0070(7) 0.0018(7) O33 0.0290(7) 0.0218(7) 0.0529(10) -0.0107(6) 0.0028(7) -0.0070(6) O34 0.0361(8) 0.0245(7) 0.0335(8) -0.0094(6) 0.0035(6) -0.0075(6) O41 0.0125(5) 0.0362(7) 0.0170(6) -0.0007(5) 0.0000(4) -0.0011(5) O42 0.0170(5) 0.0204(6) 0.0220(6) 0.0024(5) 0.0078(5) 0.0012(4) C401 0.0124(6) 0.0172(7) 0.0172(7) -0.0040(6) 0.0026(5) -0.0018(5) C402 0.0117(7) 0.0240(8) 0.0183(8) 0.0005(6) 0.0014(6) -0.0009(6) C403 0.0143(7) 0.0291(9) 0.0162(8) 0.0016(6) 0.0039(6) -0.0003(6) C404 0.0132(7) 0.0306(9) 0.0155(8) 0.0006(7) 0.0015(6) 0.0005(6) C405 0.0157(7) 0.0451(11) 0.0135(8) 0.0024(7) 0.0030(6) 0.0005(7) C406 0.0152(7) 0.0395(10) 0.0144(8) 0.0004(7) 0.0005(6) 0.0018(7) C407 0.0124(7) 0.0251(8) 0.0180(8) -0.0017(6) 0.0025(6) 0.0006(6) C408 0.0137(7) 0.0332(9) 0.0168(8) 0.0015(7) 0.0030(6) -0.0001(6) C409 0.0148(7) 0.0304(9) 0.0164(8) 0.0027(7) 0.0018(6) 0.0003(6) C410 0.0155(8) 0.0476(12) 0.0159(8) 0.0074(8) 0.0026(6) 0.0003(7) C411 0.0152(7) 0.0402(11) 0.0161(8) 0.0041(7) -0.0001(6) 0.0006(7) C412 0.0129(7) 0.0155(7) 0.0188(8) 0.0012(6) 0.0016(5) 0.0011(5) O43 0.0128(5) 0.0305(7) 0.0167(6) 0.0020(5) 0.0003(4) 0.0006(5) O44 0.0170(5) 0.0241(6) 0.0208(6) -0.0037(5) 0.0069(5) -0.0012(5) C11B 0.0642(19) 0.0465(16) 0.0611(19) 0.0016(14) 0.0065(15) -0.0013(14) C12B 0.071(2) 0.0556(17) 0.0477(16) 0.0017(13) 0.0112(14) -0.0173(15) C13B 0.066(2) 0.0613(19) 0.0544(18) 0.0110(15) -0.0048(15) -0.0155(16) C14B 0.068(2) 0.0479(17) 0.081(2) 0.0118(16) 0.0009(18) 0.0075(15) C15B 0.089(3) 0.0499(18) 0.076(2) -0.0168(16) -0.011(2) 0.0123(17) C16B 0.071(2) 0.0556(19) 0.071(2) -0.0061(16) -0.0179(17) 0.0042(16) C21B 0.074(2) 0.063(2) 0.062(2) -0.0041(16) 0.0204(17) 0.0025(17) C22B 0.0616(19) 0.0569(18) 0.067(2) -0.0037(15) 0.0017(16) 0.0056(15) C23B 0.084(3) 0.072(2) 0.066(2) -0.0148(18) 0.0025(19) 0.013(2) C24B 0.081(3) 0.077(3) 0.084(3) -0.005(2) 0.018(2) 0.020(2) C25B 0.061(2) 0.093(3) 0.095(3) 0.034(2) -0.003(2) 0.010(2) C26B 0.098(3) 0.099(3) 0.0470(19) 0.0144(19) -0.0009(19) -0.017(2) C31B 0.095(3) 0.0581(19) 0.0486(18) -0.0003(14) 0.0118(18) -0.0058(18) C32B 0.088(3) 0.0560(19) 0.060(2) -0.0035(16) 0.0026(18) -0.0020(18) C33B 0.109(3) 0.0437(18) 0.098(3) 0.0052(19) 0.032(3) -0.0136(19) C34B 0.164(5) 0.063(2) 0.085(3) 0.038(2) 0.028(3) 0.013(3) C35B 0.112(4) 0.075(3) 0.093(3) 0.005(2) -0.022(3) 0.006(3) C36B 0.088(3) 0.065(2) 0.085(3) -0.003(2) 0.010(2) -0.010(2) C41B 0.115(3) 0.0431(16) 0.0467(17) 0.0092(13) 0.0146(19) 0.0172(18) C42B 0.098(3) 0.0477(18) 0.077(3) 0.0166(17) 0.000(2) 0.0032(18) C43B 0.170(5) 0.0383(16) 0.054(2) 0.0012(14) -0.008(2) -0.024(2) C44B 0.143(3) 0.058(2) 0.074(2) -0.0107(17) 0.046(2) -0.018(2) C45B 0.125(4) 0.066(2) 0.100(3) -0.002(2) 0.041(3) -0.028(2) C46B 0.123(4) 0.0507(19) 0.0498(19) 0.0002(15) 0.006(2) -0.008(2) C51B 0.129(3) 0.0496(18) 0.0493(18) 0.0176(14) 0.007(2) -0.006(2) C52B 0.137(4) 0.054(2) 0.057(2) 0.0059(16) 0.012(2) -0.004(2) C53B 0.144(4) 0.063(2) 0.098(3) 0.024(2) -0.004(3) -0.013(3) C54B 0.165(3) 0.065(2) 0.076(2) 0.0155(19) -0.019(3) -0.040(2) C55B 0.189(4) 0.0448(17) 0.062(2) 0.0013(16) 0.028(3) -0.016(2) C56B 0.154(4) 0.0444(18) 0.086(3) 0.0271(18) 0.039(3) 0.008(2) C61B 0.127(3) 0.054(2) 0.085(3) 0.0028(19) 0.011(3) -0.026(2) C62B 0.081(3) 0.075(2) 0.103(3) -0.003(2) 0.008(2) -0.007(2) C63B 0.127(4) 0.100(3) 0.096(3) 0.008(3) 0.037(3) 0.013(3) C64B 0.150(4) 0.094(3) 0.077(3) 0.009(2) -0.038(3) -0.010(3) C65B 0.099(3) 0.088(3) 0.122(4) 0.036(3) -0.018(3) -0.028(2) C66B 0.124(4) 0.067(2) 0.102(3) 0.006(2) 0.028(3) -0.020(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 Zn2 2.8835(3) . ? Zn1 N11 2.0775(14) . yes Zn1 O12 2.0199(12) . yes Zn1 O13 2.0328(12) 4_676 yes Zn1 O22 2.0635(12) . yes Zn1 O32 2.0587(12) . yes Zn2 N21 2.0634(14) . yes Zn2 O11 2.0768(12) . yes Zn2 O14 2.0384(13) 4_676 yes Zn2 O21 2.0286(13) . yes Zn2 O31 2.0063(12) . yes Zn3 N12 2.1376(14) 4_675 yes Zn3 O34 1.9441(14) 3_666 yes Zn3 O42 1.9713(12) . yes Zn3 O43 1.9432(12) 1_655 yes Zn4 O1D 2.2334(16) . yes Zn4 N22 2.1702(14) . yes Zn4 O23 2.2102(17) 2_646 yes Zn4 O24 2.1407(15) 2_646 yes Zn4 O41 2.0018(12) . yes Zn4 O44 2.0163(12) 1_655 yes O1D C1D 1.235(3) . ? C1D H1D 0.9500 . ? C1D N1D 1.310(3) . ? N1D C2D 1.427(4) . ? N1D C3D 1.463(4) . ? C2D H2D1 0.9800 . ? C2D H2D2 0.9800 . ? C2D H2D3 0.9800 . ? C3D H3D1 0.9800 . ? C3D H3D2 0.9800 . ? C3D H3D3 0.9800 . ? N11 C11 1.491(2) . ? N11 C12 1.503(2) . ? N11 C13 1.501(2) . ? N12 Zn3 2.1374(14) 4_576 ? N12 C11 1.488(2) . ? N12 C14 1.504(2) . ? N12 C15 1.501(2) . ? N13 C13 1.461(2) . ? N13 C15 1.464(2) . ? N13 C16 1.475(3) . ? N14 C12 1.464(2) . ? N14 C14 1.459(2) . ? N14 C16 1.468(3) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? N21 C21 1.491(2) . ? N21 C22 1.502(2) . ? N21 C23 1.501(2) . ? N22 C21 1.486(2) . ? N22 C24 1.500(2) . ? N22 C25 1.499(2) . ? N23 C22 1.455(2) . ? N23 C24 1.458(2) . ? N23 C26 1.473(2) . ? N24 C23 1.462(2) . ? N24 C25 1.467(2) . ? N24 C26 1.476(2) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? O11 C101 1.262(2) . ? O12 C101 1.266(2) . ? C101 C102 1.499(2) . ? C102 C103 1.373(2) . ? C102 C111 1.420(2) . ? C103 H103 0.9500 . ? C103 C104 1.425(2) . ? C104 C105 1.418(2) . ? C104 C109 1.422(2) . ? C105 H105 0.9500 . ? C105 C106 1.371(2) . ? C106 H106 0.9500 . ? C106 C107 1.421(2) . ? C107 C108 1.369(2) . ? C107 C112 1.509(2) . ? C108 H108 0.9500 . ? C108 C109 1.423(2) . ? C109 C110 1.414(2) . ? C110 H110 0.9500 . ? C110 C111 1.371(2) . ? C111 H111 0.9500 . ? C112 O13 1.264(2) . ? C112 O14 1.256(2) . ? O13 Zn1 2.0329(12) 4_575 ? O14 Zn2 2.0384(13) 4_575 ? O21 C201 1.261(2) . ? O22 C201 1.258(2) . ? C201 C202 1.503(2) . ? C202 C203 1.422(2) . ? C202 C211 1.375(2) . ? C203 H203 0.9500 . ? C203 C204 1.366(3) . ? C204 H204 0.9500 . ? C204 C205 1.422(3) . ? C205 C206 1.415(2) . ? C205 C210 1.424(2) . ? C206 H206 0.9500 . ? C206 C207 1.372(3) . ? C207 C208 1.416(3) . ? C207 C212 1.501(3) . ? C208 H208 0.9500 . ? C208 C209 1.373(3) . ? C209 H209 0.9500 . ? C209 C210 1.418(3) . ? C210 C211 1.419(2) . ? C211 H211 0.9500 . ? C212 Zn4 2.4897(19) 2_656 ? C212 O23 1.252(3) . ? C212 O24 1.265(3) . ? O23 Zn4 2.2104(17) 2_656 ? O24 Zn4 2.1408(15) 2_656 ? O31 C301 1.261(2) . ? O32 C301 1.264(2) . ? C301 C302 1.502(2) . ? C302 C303 1.377(2) . ? C302 C311 1.422(2) . ? C303 H303 0.9500 . ? C303 C304 1.415(2) . ? C304 C305 1.421(2) . ? C304 C309 1.424(2) . ? C305 H305 0.9500 . ? C305 C306 1.373(3) . ? C306 H306 0.9500 . ? C306 C307 1.414(3) . ? C307 C308 1.373(3) . ? C307 C312 1.510(2) . ? C308 H308 0.9500 . ? C308 C309 1.419(2) . ? C309 C310 1.424(3) . ? C310 H310 0.9500 . ? C310 C311 1.366(3) . ? C311 H311 0.9500 . ? C312 O33 1.240(3) . ? C312 O34 1.281(2) . ? O34 Zn3 1.9442(14) 3_666 ? O41 C401 1.255(2) . ? O42 C401 1.265(2) . ? C401 C402 1.493(2) . ? C402 C403 1.371(2) . ? C402 C411 1.422(2) . ? C403 H403 0.9500 . ? C403 C404 1.419(2) . ? C404 C405 1.417(2) . ? C404 C409 1.425(2) . ? C405 H405 0.9500 . ? C405 C406 1.369(2) . ? C406 H406 0.9500 . ? C406 C407 1.419(2) . ? C407 C408 1.376(2) . ? C407 C412 1.494(2) . ? C408 H408 0.9500 . ? C408 C409 1.417(2) . ? C409 C410 1.420(2) . ? C410 H410 0.9500 . ? C410 C411 1.368(2) . ? C411 H411 0.9500 . ? C412 O43 1.264(2) . ? C412 O44 1.256(2) . ? O43 Zn3 1.9431(12) 1_455 ? O44 Zn4 2.0161(12) 1_455 ? C11B H11C 0.9500 . ? C11B C12B 1.374(4) . ? C11B C16B 1.379(5) . ? C12B H12C 0.9500 . ? C12B C13B 1.378(5) . ? C13B H13C 0.9500 . ? C13B C14B 1.371(5) . ? C14B H14C 0.9500 . ? C14B C15B 1.391(5) . ? C15B H15C 0.9500 . ? C15B C16B 1.381(5) . ? C16B H16C 0.9500 . ? C21B H21C 0.9500 . ? C21B C22B 1.356(5) . ? C21B C26B 1.385(5) . ? C22B H22C 0.9500 . ? C22B C23B 1.365(5) . ? C23B H23C 0.9500 . ? C23B C24B 1.353(5) . ? C24B H24C 0.9500 . ? C24B C25B 1.358(6) . ? C25B H25C 0.9500 . ? C25B C26B 1.397(6) . ? C26B H26C 0.9500 . ? C31B H31B 0.9500 . ? C31B C32B 1.361(5) . ? C31B C36B 1.349(5) . ? C32B H32B 0.9500 . ? C32B C33B 1.376(5) . ? C33B H33B 0.9500 . ? C33B C34B 1.410(7) . ? C34B H34B 0.9500 . ? C34B C35B 1.361(7) . ? C35B H35B 0.9500 . ? C35B C36B 1.376(6) . ? C36B H36B 0.9500 . ? C41B H41B 0.9500 . ? C41B C42B 1.371(5) . ? C41B C46B 1.354(6) . ? C42B H42B 0.9500 . ? C42B C43B 1.392(6) . ? C43B H43B 0.9500 . ? C43B C44B 1.350(6) . ? C44B H44B 0.9500 . ? C44B C45B 1.373(6) . ? C45B H45B 0.9500 . ? C45B C46B 1.367(6) . ? C46B H46B 0.9500 . ? C51B H51B 0.9500 . ? C51B C52B 1.343(6) . ? C51B C56B 1.381(6) . ? C52B H52B 0.9500 . ? C52B C53B 1.383(6) . ? C53B H53B 0.9500 . ? C53B C54B 1.388(7) . ? C54B H54B 0.9500 . ? C54B C55B 1.336(7) . ? C55B H55B 0.9500 . ? C55B C56B 1.387(7) . ? C56B H56B 0.9500 . ? C61B H61B 0.9500 . ? C61B C62B 1.330(6) . ? C61B C66B 1.309(6) . ? C62B H62B 0.9500 . ? C62B C63B 1.390(7) . ? C63B H63B 0.9500 . ? C63B C64B 1.402(7) . ? C64B H64B 0.9500 . ? C64B C65B 1.383(7) . ? C65B H65B 0.9500 . ? C65B C66B 1.352(7) . ? C66B H66B 0.9500 . ? 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 N11 Zn1 Zn2 176.31(4) . . ? O12 Zn1 Zn2 79.84(4) . . ? O12 Zn1 N11 101.45(5) . . yes O12 Zn1 O13 160.02(5) . 4_676 yes O12 Zn1 O22 88.94(5) . . yes O12 Zn1 O32 86.85(5) . . yes O13 Zn1 Zn2 80.19(4) 4_676 . ? O13 Zn1 N11 98.51(5) 4_676 . yes O13 Zn1 O22 87.75(5) 4_676 . yes O13 Zn1 O32 90.30(5) 4_676 . yes O22 Zn1 Zn2 79.05(4) . . ? O22 Zn1 N11 97.48(5) . . yes O32 Zn1 Zn2 83.12(4) . . ? O32 Zn1 N11 100.36(5) . . yes O32 Zn1 O22 162.14(5) . . yes N21 Zn2 Zn1 175.28(4) . . ? N21 Zn2 O11 94.57(5) . . yes O11 Zn2 Zn1 80.85(4) . . ? O14 Zn2 Zn1 80.77(4) 4_676 . ? O14 Zn2 N21 103.84(5) 4_676 . yes O14 Zn2 O11 161.51(5) 4_676 . yes O21 Zn2 Zn1 81.79(4) . . ? O21 Zn2 N21 99.29(5) . . yes O21 Zn2 O11 88.18(6) . . yes O21 Zn2 O14 87.25(6) . 4_676 yes O31 Zn2 Zn1 77.49(4) . . ? O31 Zn2 N21 101.28(5) . . yes O31 Zn2 O11 87.50(5) . . yes O31 Zn2 O14 90.47(6) . 4_676 yes O31 Zn2 O21 159.25(5) . . yes O34 Zn3 N12 113.89(6) 3_666 4_675 yes O34 Zn3 O42 99.24(6) 3_666 . yes O42 Zn3 N12 91.33(5) . 4_675 yes O43 Zn3 N12 96.47(5) 1_655 4_675 yes O43 Zn3 O34 124.35(6) 1_655 3_666 yes O43 Zn3 O42 126.64(5) 1_655 . yes N22 Zn4 O1D 169.05(6) . . yes N22 Zn4 O23 100.15(6) . 2_646 yes O23 Zn4 O1D 87.83(7) 2_646 . yes O24 Zn4 O1D 89.12(6) 2_646 . yes O24 Zn4 N22 101.33(6) 2_646 . yes O24 Zn4 O23 60.31(6) 2_646 2_646 yes O41 Zn4 O1D 85.52(6) . . yes O41 Zn4 N22 91.24(5) . . yes O41 Zn4 O23 149.13(6) . 2_646 yes O41 Zn4 O24 89.44(6) . 2_646 yes O41 Zn4 O44 118.03(5) . 1_655 yes O44 Zn4 O1D 83.54(5) 1_655 . yes O44 Zn4 N22 88.79(5) 1_655 . yes O44 Zn4 O23 91.02(5) 1_655 2_646 yes O44 Zn4 O24 150.72(6) 1_655 2_646 yes C1D O1D Zn4 120.23(16) . . ? O1D C1D H1D 117.6 . . ? O1D C1D N1D 124.7(3) . . ? N1D C1D H1D 117.6 . . ? C1D N1D C2D 121.4(3) . . ? C1D N1D C3D 121.3(3) . . ? C2D N1D C3D 117.3(3) . . ? N1D C2D H2D1 109.5 . . ? N1D C2D H2D2 109.5 . . ? N1D C2D H2D3 109.5 . . ? H2D1 C2D H2D2 109.5 . . ? H2D1 C2D H2D3 109.5 . . ? H2D2 C2D H2D3 109.5 . . ? N1D C3D H3D1 109.5 . . ? N1D C3D H3D2 109.5 . . ? N1D C3D H3D3 109.5 . . ? H3D1 C3D H3D2 109.5 . . ? H3D1 C3D H3D3 109.5 . . ? H3D2 C3D H3D3 109.5 . . ? C11 N11 Zn1 110.14(9) . . ? C11 N11 C12 108.13(12) . . ? C11 N11 C13 108.36(12) . . ? C12 N11 Zn1 112.30(10) . . ? C13 N11 Zn1 109.87(10) . . ? C13 N11 C12 107.93(13) . . ? C11 N12 Zn3 110.97(9) . 4_576 ? C11 N12 C14 107.61(12) . . ? C11 N12 C15 108.04(13) . . ? C14 N12 Zn3 109.49(10) . 4_576 ? C15 N12 Zn3 112.87(10) . 4_576 ? C15 N12 C14 107.67(13) . . ? C13 N13 C15 108.92(14) . . ? C13 N13 C16 108.51(14) . . ? C15 N13 C16 108.46(15) . . ? C12 N14 C16 108.38(14) . . ? C14 N14 C12 109.36(13) . . ? C14 N14 C16 108.75(15) . . ? N11 C11 H11A 109.3 . . ? N11 C11 H11B 109.3 . . ? N12 C11 N11 111.47(12) . . ? N12 C11 H11A 109.3 . . ? N12 C11 H11B 109.3 . . ? H11A C11 H11B 108.0 . . ? N11 C12 H12A 109.4 . . ? N11 C12 H12B 109.4 . . ? N14 C12 N11 111.10(14) . . ? N14 C12 H12A 109.4 . . ? N14 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? N11 C13 H13A 109.3 . . ? N11 C13 H13B 109.3 . . ? N13 C13 N11 111.44(13) . . ? N13 C13 H13A 109.3 . . ? N13 C13 H13B 109.3 . . ? H13A C13 H13B 108.0 . . ? N12 C14 H14A 109.3 . . ? N12 C14 H14B 109.3 . . ? N14 C14 N12 111.79(13) . . ? N14 C14 H14A 109.3 . . ? N14 C14 H14B 109.3 . . ? H14A C14 H14B 107.9 . . ? N12 C15 H15A 109.2 . . ? N12 C15 H15B 109.2 . . ? N13 C15 N12 111.90(14) . . ? N13 C15 H15A 109.2 . . ? N13 C15 H15B 109.2 . . ? H15A C15 H15B 107.9 . . ? N13 C16 H16A 109.1 . . ? N13 C16 H16B 109.1 . . ? N14 C16 N13 112.36(14) . . ? N14 C16 H16A 109.1 . . ? N14 C16 H16B 109.1 . . ? H16A C16 H16B 107.9 . . ? C21 N21 Zn2 110.05(9) . . ? C21 N21 C22 108.04(12) . . ? C21 N21 C23 107.99(12) . . ? C22 N21 Zn2 107.06(9) . . ? C23 N21 Zn2 115.53(10) . . ? C23 N21 C22 107.93(12) . . ? C21 N22 Zn4 110.50(9) . . ? C21 N22 C24 108.01(12) . . ? C21 N22 C25 107.85(12) . . ? C24 N22 Zn4 111.20(10) . . ? C25 N22 Zn4 111.63(10) . . ? C25 N22 C24 107.50(12) . . ? C22 N23 C24 108.81(13) . . ? C22 N23 C26 108.61(14) . . ? C24 N23 C26 108.94(14) . . ? C23 N24 C25 108.86(13) . . ? C23 N24 C26 108.80(14) . . ? C25 N24 C26 108.55(14) . . ? N21 C21 H21A 109.3 . . ? N21 C21 H21B 109.3 . . ? N22 C21 N21 111.45(12) . . ? N22 C21 H21A 109.3 . . ? N22 C21 H21B 109.3 . . ? H21A C21 H21B 108.0 . . ? N21 C22 H22A 109.3 . . ? N21 C22 H22B 109.3 . . ? N23 C22 N21 111.76(13) . . ? N23 C22 H22A 109.3 . . ? N23 C22 H22B 109.3 . . ? H22A C22 H22B 107.9 . . ? N21 C23 H23A 109.4 . . ? N21 C23 H23B 109.4 . . ? N24 C23 N21 111.36(13) . . ? N24 C23 H23A 109.4 . . ? N24 C23 H23B 109.4 . . ? H23A C23 H23B 108.0 . . ? N22 C24 H24A 109.2 . . ? N22 C24 H24B 109.2 . . ? N23 C24 N22 112.02(13) . . ? N23 C24 H24A 109.2 . . ? N23 C24 H24B 109.2 . . ? H24A C24 H24B 107.9 . . ? N22 C25 H25A 109.2 . . ? N22 C25 H25B 109.2 . . ? N24 C25 N22 111.89(13) . . ? N24 C25 H25A 109.2 . . ? N24 C25 H25B 109.2 . . ? H25A C25 H25B 107.9 . . ? N23 C26 N24 111.80(13) . . ? N23 C26 H26A 109.3 . . ? N23 C26 H26B 109.3 . . ? N24 C26 H26A 109.3 . . ? N24 C26 H26B 109.3 . . ? H26A C26 H26B 107.9 . . ? C101 O11 Zn2 122.99(11) . . ? C101 O12 Zn1 127.00(11) . . ? O11 C101 O12 125.42(15) . . ? O11 C101 C102 118.91(15) . . ? O12 C101 C102 115.68(15) . . ? C103 C102 C101 120.85(15) . . ? C103 C102 C111 120.01(15) . . ? C111 C102 C101 119.14(15) . . ? C102 C103 H103 119.6 . . ? C102 C103 C104 120.74(15) . . ? C104 C103 H103 119.6 . . ? C105 C104 C103 122.01(16) . . ? C105 C104 C109 119.27(15) . . ? C109 C104 C103 118.72(16) . . ? C104 C105 H105 119.8 . . ? C106 C105 C104 120.34(16) . . ? C106 C105 H105 119.8 . . ? C105 C106 H106 119.7 . . ? C105 C106 C107 120.68(17) . . ? C107 C106 H106 119.7 . . ? C106 C107 C112 119.27(15) . . ? C108 C107 C106 119.90(15) . . ? C108 C107 C112 120.81(15) . . ? C107 C108 H108 119.6 . . ? C107 C108 C109 120.87(16) . . ? C109 C108 H108 119.6 . . ? C104 C109 C108 118.90(16) . . ? C110 C109 C104 119.38(15) . . ? C110 C109 C108 121.70(16) . . ? C109 C110 H110 119.6 . . ? C111 C110 C109 120.71(16) . . ? C111 C110 H110 119.6 . . ? C102 C111 H111 119.8 . . ? C110 C111 C102 120.43(16) . . ? C110 C111 H111 119.8 . . ? O13 C112 C107 117.74(15) . . ? O14 C112 C107 116.53(15) . . ? O14 C112 O13 125.72(15) . . ? C112 O13 Zn1 125.99(11) . 4_575 ? C112 O14 Zn2 124.52(12) . 4_575 ? C201 O21 Zn2 124.56(12) . . ? C201 O22 Zn1 125.43(11) . . ? O21 C201 C202 116.32(15) . . ? O22 C201 O21 125.63(16) . . ? O22 C201 C202 118.03(15) . . ? C203 C202 C201 119.66(15) . . ? C211 C202 C201 120.20(15) . . ? C211 C202 C203 120.04(16) . . ? C202 C203 H203 119.8 . . ? C204 C203 C202 120.40(17) . . ? C204 C203 H203 119.8 . . ? C203 C204 H204 119.6 . . ? C203 C204 C205 120.82(17) . . ? C205 C204 H204 119.6 . . ? C204 C205 C210 118.92(16) . . ? C206 C205 C204 122.24(17) . . ? C206 C205 C210 118.83(17) . . ? C205 C206 H206 119.6 . . ? C207 C206 C205 120.88(18) . . ? C207 C206 H206 119.6 . . ? C206 C207 C208 120.28(17) . . ? C206 C207 C212 119.88(18) . . ? C208 C207 C212 119.72(18) . . ? C207 C208 H208 119.9 . . ? C209 C208 C207 120.21(18) . . ? C209 C208 H208 119.9 . . ? C208 C209 H209 119.7 . . ? C208 C209 C210 120.57(18) . . ? C210 C209 H209 119.7 . . ? C209 C210 C205 119.23(16) . . ? C209 C210 C211 121.65(16) . . ? C211 C210 C205 119.10(16) . . ? C202 C211 C210 120.70(16) . . ? C202 C211 H211 119.6 . . ? C210 C211 H211 119.6 . . ? O23 C212 C207 120.0(2) . . ? O23 C212 O24 120.65(18) . . ? O24 C212 C207 119.26(19) . . ? C212 O23 Zn4 87.37(13) . 2_656 ? C212 O24 Zn4 90.16(12) . 2_656 ? C301 O31 Zn2 130.70(11) . . ? C301 O32 Zn1 119.72(11) . . ? O31 C301 O32 125.34(16) . . ? O31 C301 C302 116.28(15) . . ? O32 C301 C302 118.36(15) . . ? C303 C302 C301 119.37(15) . . ? C303 C302 C311 119.86(16) . . ? C311 C302 C301 120.70(16) . . ? C302 C303 H303 119.6 . . ? C302 C303 C304 120.78(16) . . ? C304 C303 H303 119.6 . . ? C303 C304 C305 121.58(16) . . ? C303 C304 C309 119.21(16) . . ? C305 C304 C309 119.19(16) . . ? C304 C305 H305 119.9 . . ? C306 C305 C304 120.25(17) . . ? C306 C305 H305 119.9 . . ? C305 C306 H306 119.6 . . ? C305 C306 C307 120.80(18) . . ? C307 C306 H306 119.6 . . ? C306 C307 C312 120.76(17) . . ? C308 C307 C306 119.89(17) . . ? C308 C307 C312 119.26(17) . . ? C307 C308 H308 119.5 . . ? C307 C308 C309 120.99(17) . . ? C309 C308 H308 119.5 . . ? C308 C309 C304 118.80(17) . . ? C308 C309 C310 122.27(17) . . ? C310 C309 C304 118.92(16) . . ? C309 C310 H310 119.7 . . ? C311 C310 C309 120.62(17) . . ? C311 C310 H310 119.7 . . ? C302 C311 H311 119.7 . . ? C310 C311 C302 120.58(17) . . ? C310 C311 H311 119.7 . . ? O33 C312 C307 121.02(18) . . ? O33 C312 O34 122.97(17) . . ? O34 C312 C307 115.98(18) . . ? C312 O34 Zn3 106.33(12) . 3_666 ? C401 O41 Zn4 126.43(11) . . ? C401 O42 Zn3 135.12(11) . . ? O41 C401 O42 124.87(15) . . ? O41 C401 C402 116.63(15) . . ? O42 C401 C402 118.50(15) . . ? C403 C402 C401 119.92(15) . . ? C403 C402 C411 120.49(15) . . ? C411 C402 C401 119.58(15) . . ? C402 C403 H403 119.5 . . ? C402 C403 C404 120.90(16) . . ? C404 C403 H403 119.5 . . ? C403 C404 C409 118.51(15) . . ? C405 C404 C403 121.84(16) . . ? C405 C404 C409 119.63(15) . . ? C404 C405 H405 119.8 . . ? C406 C405 C404 120.39(16) . . ? C406 C405 H405 119.8 . . ? C405 C406 H406 120.0 . . ? C405 C406 C407 120.08(16) . . ? C407 C406 H406 120.0 . . ? C406 C407 C412 119.61(15) . . ? C408 C407 C406 120.78(15) . . ? C408 C407 C412 119.59(15) . . ? C407 C408 H408 119.9 . . ? C407 C408 C409 120.21(16) . . ? C409 C408 H408 119.9 . . ? C408 C409 C404 118.81(15) . . ? C408 C409 C410 121.77(16) . . ? C410 C409 C404 119.35(15) . . ? C409 C410 H410 119.6 . . ? C411 C410 C409 120.88(17) . . ? C411 C410 H410 119.6 . . ? C402 C411 H411 120.1 . . ? C410 C411 C402 119.84(16) . . ? C410 C411 H411 120.1 . . ? O43 C412 C407 116.39(15) . . ? O44 C412 C407 118.54(15) . . ? O44 C412 O43 124.99(15) . . ? C412 O43 Zn3 122.12(11) . 1_455 ? C412 O44 Zn4 134.81(11) . 1_455 ? C12B C11B H11C 120.3 . . ? C12B C11B C16B 119.5(3) . . ? C16B C11B H11C 120.3 . . ? C11B C12B H12C 119.7 . . ? C11B C12B C13B 120.6(3) . . ? C13B C12B H12C 119.7 . . ? C12B C13B H13C 119.9 . . ? C14B C13B C12B 120.3(3) . . ? C14B C13B H13C 119.9 . . ? C13B C14B H14C 120.3 . . ? C13B C14B C15B 119.5(3) . . ? C15B C14B H14C 120.3 . . ? C14B C15B H15C 120.0 . . ? C16B C15B C14B 119.9(3) . . ? C16B C15B H15C 120.0 . . ? C11B C16B C15B 120.2(3) . . ? C11B C16B H16C 119.9 . . ? C15B C16B H16C 119.9 . . ? C22B C21B H21C 120.2 . . ? C22B C21B C26B 119.5(3) . . ? C26B C21B H21C 120.2 . . ? C21B C22B H22C 119.7 . . ? C21B C22B C23B 120.5(3) . . ? C23B C22B H22C 119.7 . . ? C22B C23B H23C 119.6 . . ? C24B C23B C22B 120.8(4) . . ? C24B C23B H23C 119.6 . . ? C23B C24B H24C 119.9 . . ? C23B C24B C25B 120.1(4) . . ? C25B C24B H24C 119.9 . . ? C24B C25B H25C 120.1 . . ? C24B C25B C26B 119.9(4) . . ? C26B C25B H25C 120.1 . . ? C21B C26B C25B 119.1(4) . . ? C21B C26B H26C 120.4 . . ? C25B C26B H26C 120.4 . . ? C32B C31B H31B 119.4 . . ? C36B C31B H31B 119.4 . . ? C36B C31B C32B 121.2(4) . . ? C31B C32B H32B 119.8 . . ? C31B C32B C33B 120.3(4) . . ? C33B C32B H32B 119.8 . . ? C32B C33B H33B 120.7 . . ? C32B C33B C34B 118.6(4) . . ? C34B C33B H33B 120.7 . . ? C33B C34B H34B 120.3 . . ? C35B C34B C33B 119.4(4) . . ? C35B C34B H34B 120.3 . . ? C34B C35B H35B 119.7 . . ? C34B C35B C36B 120.7(4) . . ? C36B C35B H35B 119.7 . . ? C31B C36B C35B 119.7(4) . . ? C31B C36B H36B 120.1 . . ? C35B C36B H36B 120.1 . . ? C42B C41B H41B 119.7 . . ? C46B C41B H41B 119.7 . . ? C46B C41B C42B 120.7(4) . . ? C41B C42B H42B 120.4 . . ? C41B C42B C43B 119.2(4) . . ? C43B C42B H42B 120.4 . . ? C42B C43B H43B 120.2 . . ? C44B C43B C42B 119.6(4) . . ? C44B C43B H43B 120.2 . . ? C43B C44B H44B 119.7 . . ? C43B C44B C45B 120.5(4) . . ? C45B C44B H44B 119.7 . . ? C44B C45B H45B 120.0 . . ? C46B C45B C44B 119.9(5) . . ? C46B C45B H45B 120.0 . . ? C41B C46B C45B 120.0(4) . . ? C41B C46B H46B 120.0 . . ? C45B C46B H46B 120.0 . . ? C52B C51B H51B 119.5 . . ? C52B C51B C56B 120.9(4) . . ? C56B C51B H51B 119.5 . . ? C51B C52B H52B 119.9 . . ? C51B C52B C53B 120.2(4) . . ? C53B C52B H52B 119.9 . . ? C52B C53B H53B 120.5 . . ? C52B C53B C54B 119.1(6) . . ? C54B C53B H53B 120.5 . . ? C53B C54B H54B 119.9 . . ? C55B C54B C53B 120.2(5) . . ? C55B C54B H54B 119.9 . . ? C54B C55B H55B 119.5 . . ? C54B C55B C56B 121.1(5) . . ? C56B C55B H55B 119.5 . . ? C51B C56B C55B 118.4(5) . . ? C51B C56B H56B 120.8 . . ? C55B C56B H56B 120.8 . . ? C62B C61B H61B 118.4 . . ? C66B C61B H61B 118.4 . . ? C66B C61B C62B 123.2(5) . . ? C61B C62B H62B 120.4 . . ? C61B C62B C63B 119.2(5) . . ? C63B C62B H62B 120.4 . . ? C62B C63B H63B 120.8 . . ? C62B C63B C64B 118.5(5) . . ? C64B C63B H63B 120.8 . . ? C63B C64B H64B 120.7 . . ? C65B C64B C63B 118.7(5) . . ? C65B C64B H64B 120.7 . . ? C64B C65B H65B 120.1 . . ? C66B C65B C64B 119.7(5) . . ? C66B C65B H65B 120.1 . . ? C61B C66B C65B 120.7(5) . . ? C61B C66B H66B 119.6 . . ? C65B C66B H66B 119.6 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.980 _refine_diff_density_min -0.795 _refine_diff_density_rms 0.071 data_compound4 _database_code_depnum_ccdc_archive 'CCDC 787930' #TrackingRef '2065_web_deposit_cif_file_0_DenisG.Samsonenko_1281333071.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_structural '(Zn4 (C3 H7 N O) (C6 H12 N4)2 (C12 H6 O4)4) . 4(Fe (C5 H5)2)' _chemical_formula_sum 'C103 H95 Fe4 N9 O17 Zn4' _chemical_formula_weight 2215.76 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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 Monoclinic _symmetry_space_group_name_H-M 'C c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 24.6659(7) _cell_length_b 31.3085(12) _cell_length_c 12.2751(5) _cell_angle_alpha 90.00 _cell_angle_beta 96.306(1) _cell_angle_gamma 90.00 _cell_volume 9422.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used 9624 _cell_measurement_theta_min 2.60 _cell_measurement_theta_max 27.01 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.562 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4544 _exptl_absorpt_coefficient_mu 1.672 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8641 _exptl_absorpt_correction_T_max 0.9064 _exptl_absorpt_process_details 'SADABS (Bruker-AXS, 2004)' _exptl_special_details ; ? ; _diffrn_radiation_probe x-ray _diffrn_ambient_temperature 130(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 'Bruker Nonius X8Apex CCD' _diffrn_measurement_method '\f scans' _diffrn_detector_area_resol_mean 25 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 36506 _diffrn_reflns_av_R_equivalents 0.0335 _diffrn_reflns_av_sigmaI/netI 0.0513 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 27.53 _reflns_number_total 17100 _reflns_number_gt 14533 _reflns_threshold_expression >2\s(I) _computing_data_collection 'APEX2 (Bruker-AXS, 2004)' _computing_cell_refinement 'SAINT (Bruker-AXS, 2004)' _computing_data_reduction 'SAINT (Bruker-AXS, 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1998)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1998)' _computing_molecular_graphics 'SHELXTL (Bruker-AXS, 2004)' _computing_publication_material 'CIFTAB-97 (Sheldrick, 1998)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+4.6880P] 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 0 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.488(7) _refine_ls_number_reflns 17100 _refine_ls_number_parameters 1335 _refine_ls_number_restraints 338 _refine_ls_R_factor_all 0.0482 _refine_ls_R_factor_gt 0.0349 _refine_ls_wR_factor_ref 0.0706 _refine_ls_wR_factor_gt 0.0672 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.138766(16) 0.744858(13) 0.18676(3) 0.01198(9) Uani 1 1 d . . . Zn2 Zn 0.088562(16) 0.755778(13) 0.38620(3) 0.01207(9) Uani 1 1 d . . . Zn3 Zn 0.432659(17) 0.631285(13) 0.07069(3) 0.01367(10) Uani 1 1 d . . . Zn4 Zn 0.287107(17) 0.627448(14) -0.01809(3) 0.01368(10) Uani 1 1 d . . . Fe1 Fe 0.69082(3) 0.40714(2) 0.71065(5) 0.03147(15) Uani 1 1 d . . . C10F C 0.70707(18) 0.38725(17) 0.8697(4) 0.0404(12) Uani 1 1 d . . . H10F H 0.7351 0.3679 0.8965 0.048 Uiso 1 1 calc R . . C11F C 0.7473(2) 0.43033(15) 0.6167(4) 0.0415(12) Uani 1 1 d . . . H11F H 0.7758 0.4499 0.6392 0.050 Uiso 1 1 calc R . . C12F C 0.7003(2) 0.36875(19) 0.5800(5) 0.0554(16) Uani 1 1 d . . . H12F H 0.6911 0.3393 0.5735 0.066 Uiso 1 1 calc R . . C13F C 0.6948(2) 0.44100(19) 0.5710(4) 0.0506(14) Uani 1 1 d . . . H13F H 0.6810 0.4691 0.5579 0.061 Uiso 1 1 calc R . . C14F C 0.7511(2) 0.38495(16) 0.6238(4) 0.0461(13) Uani 1 1 d . . . H14F H 0.7820 0.3688 0.6526 0.055 Uiso 1 1 calc R . . C15F C 0.6653(2) 0.4025(2) 0.5474(4) 0.0549(16) Uani 1 1 d . . . H15F H 0.6286 0.4001 0.5154 0.066 Uiso 1 1 calc R . . C16F C 0.65227(19) 0.37609(15) 0.8285(4) 0.0325(11) Uani 1 1 d . . . H16F H 0.6374 0.3481 0.8240 0.039 Uiso 1 1 calc R . . C17F C 0.6242(2) 0.41417(14) 0.7958(4) 0.0347(11) Uani 1 1 d . . . H17F H 0.5873 0.4161 0.7650 0.042 Uiso 1 1 calc R . . C18F C 0.6606(2) 0.44881(15) 0.8166(4) 0.0404(12) Uani 1 1 d . . . H18F H 0.6523 0.4780 0.8020 0.048 Uiso 1 1 calc R . . C19F C 0.7120(2) 0.43237(18) 0.8634(4) 0.0497(15) Uani 1 1 d . . . H19F H 0.7438 0.4487 0.8861 0.060 Uiso 1 1 calc R . . Fe2 Fe 0.80038(3) 0.41198(2) 0.25028(6) 0.03386(17) Uani 1 1 d . . . C20F C 0.7524(2) 0.45319(16) 0.1551(4) 0.0455(13) Uani 1 1 d . . . H20F H 0.7305 0.4462 0.0890 0.055 Uiso 1 1 calc R . . C21F C 0.8073(2) 0.46680(15) 0.1632(5) 0.0482(14) Uani 1 1 d . . . H21F H 0.8288 0.4705 0.1043 0.058 Uiso 1 1 calc R . . C22F C 0.8242(2) 0.47387(15) 0.2764(6) 0.0541(16) Uani 1 1 d . . . H22F H 0.8591 0.4834 0.3071 0.065 Uiso 1 1 calc R . . C23F C 0.7796(2) 0.46426(14) 0.3346(4) 0.0443(13) Uani 1 1 d . . . H23F H 0.7791 0.4659 0.4118 0.053 Uiso 1 1 calc R . . C24F C 0.73596(19) 0.45174(15) 0.2581(4) 0.0429(13) Uani 1 1 d . . . H24F H 0.7007 0.4436 0.2750 0.052 Uiso 1 1 calc R . . C25F C 0.7999(2) 0.35426(16) 0.1702(5) 0.0506(15) Uani 1 1 d . . . H25F H 0.7845 0.3482 0.0976 0.061 Uiso 1 1 calc R . . C26F C 0.8529(2) 0.36721(15) 0.2004(6) 0.0520(16) Uani 1 1 d . . . H26F H 0.8796 0.3724 0.1517 0.062 Uiso 1 1 calc R . . C27F C 0.7717(2) 0.35148(15) 0.2668(5) 0.0498(15) Uani 1 1 d . . . H27F H 0.7345 0.3441 0.2696 0.060 Uiso 1 1 calc R . . C28F C 0.8108(2) 0.36196(15) 0.3572(5) 0.0457(13) Uani 1 1 d . . . H28F H 0.8049 0.3626 0.4324 0.055 Uiso 1 1 calc R . . C29F C 0.8608(2) 0.37140(14) 0.3124(6) 0.0513(15) Uani 1 1 d . . . H29F H 0.8941 0.3793 0.3537 0.062 Uiso 1 1 calc R . . Fe3 Fe 0.03240(3) 0.58066(2) 0.79788(8) 0.0479(2) Uani 1 1 d . . . C30F C 0.0064(2) 0.53624(16) 0.6820(5) 0.0531(15) Uani 1 1 d . . . H30F H 0.0078 0.5387 0.6052 0.064 Uiso 1 1 calc R . . C31F C -0.0370(2) 0.54920(16) 0.7386(7) 0.068(2) Uani 1 1 d . . . H31F H -0.0701 0.5619 0.7071 0.082 Uiso 1 1 calc R . . C32F C -0.0230(2) 0.53996(17) 0.8518(6) 0.0632(19) Uani 1 1 d . . . H32F H -0.0447 0.5456 0.9095 0.076 Uiso 1 1 calc R . . C33F C 0.0304(2) 0.52052(16) 0.8627(6) 0.0554(16) Uani 1 1 d . . . H33F H 0.0500 0.5107 0.9289 0.067 Uiso 1 1 calc R . . C34F C 0.0481(2) 0.51869(15) 0.7587(6) 0.0556(16) Uani 1 1 d . . . H34F H 0.0821 0.5077 0.7419 0.067 Uiso 1 1 calc R . . C35F C 0.0389(3) 0.63267(19) 0.8986(7) 0.072(2) Uani 1 1 d . . . H35F H 0.0224 0.6360 0.9645 0.087 Uiso 1 1 calc R . . C36F C 0.0913(2) 0.61470(17) 0.8894(6) 0.0573(15) Uani 1 1 d . . . H36F H 0.1161 0.6041 0.9478 0.069 Uiso 1 1 calc R . . C37F C 0.0993(2) 0.61561(16) 0.7775(5) 0.0482(14) Uani 1 1 d . . . H37F H 0.1306 0.6055 0.7469 0.058 Uiso 1 1 calc R . . C38F C 0.0527(2) 0.63404(16) 0.7188(6) 0.0567(17) Uani 1 1 d . . . H38F H 0.0472 0.6385 0.6418 0.068 Uiso 1 1 calc R . . C39F C 0.0160(2) 0.64463(16) 0.7933(7) 0.068(2) Uani 1 1 d . . . H39F H -0.0186 0.6577 0.7757 0.081 Uiso 1 1 calc R . . Fe4 Fe -0.08040(19) 0.60669(16) 0.3004(5) 0.0560(10) Uani 0.323(5) 1 d PU A 1 C40F C -0.0536(8) 0.5640(6) 0.1867(14) 0.0411(14) Uani 0.323(5) 1 d PU A 1 H40A H -0.0527 0.5337 0.1906 0.049 Uiso 0.323(5) 1 calc PR A 1 C41F C -0.0984(9) 0.5913(7) 0.1375(14) 0.0410(14) Uani 0.323(5) 1 d PU A 1 H41A H -0.1331 0.5819 0.1051 0.049 Uiso 0.323(5) 1 calc PR A 1 C42F C -0.0808(8) 0.6328(6) 0.1468(15) 0.0421(14) Uani 0.323(5) 1 d PU A 1 H42A H -0.1011 0.6571 0.1197 0.050 Uiso 0.323(5) 1 calc PR A 1 C43F C -0.0284(7) 0.6339(5) 0.2022(15) 0.0434(15) Uani 0.323(5) 1 d PU A 1 H43A H -0.0075 0.6590 0.2196 0.052 Uiso 0.323(5) 1 calc PR A 1 C44F C -0.0121(7) 0.5933(5) 0.2273(15) 0.0433(15) Uani 0.323(5) 1 d PU A 1 H44A H 0.0220 0.5856 0.2662 0.052 Uiso 0.323(5) 1 calc PR A 1 C45F C -0.0978(8) 0.5754(8) 0.4237(19) 0.0698(19) Uani 0.323(5) 1 d PDU A 1 H45A H -0.0891 0.5460 0.4329 0.084 Uiso 0.323(5) 1 calc PR A 1 C46F C -0.1468(8) 0.5892(6) 0.3752(18) 0.069(2) Uani 0.323(5) 1 d PDU A 1 H46A H -0.1778 0.5728 0.3477 0.083 Uiso 0.323(5) 1 calc PR A 1 C47F C -0.1403(9) 0.6327(6) 0.3760(17) 0.0701(19) Uani 0.323(5) 1 d PDU A 1 H47A H -0.1682 0.6521 0.3492 0.084 Uiso 0.323(5) 1 calc PR A 1 C48F C -0.0880(9) 0.6455(7) 0.4203(18) 0.0724(19) Uani 0.323(5) 1 d PDU A 1 H48A H -0.0737 0.6737 0.4236 0.087 Uiso 0.323(5) 1 calc PR A 1 C49F C -0.0610(8) 0.6079(6) 0.4590(17) 0.0725(18) Uani 0.323(5) 1 d PDU A 1 H49A H -0.0261 0.6053 0.4995 0.087 Uiso 0.323(5) 1 calc PR A 1 Fe5 Fe -0.06947(9) 0.60550(6) 0.25566(18) 0.0403(5) Uani 0.677(5) 1 d PU A 2 C50F C -0.0592(4) 0.5596(3) 0.1427(7) 0.0412(14) Uani 0.677(5) 1 d PU A 2 H50A H -0.0641 0.5298 0.1520 0.049 Uiso 0.677(5) 1 calc PR A 2 C51F C -0.0991(4) 0.5880(3) 0.0981(6) 0.0390(13) Uani 0.677(5) 1 d PU A 2 H51A H -0.1358 0.5812 0.0725 0.047 Uiso 0.677(5) 1 calc PR A 2 C52F C -0.0745(3) 0.6290(3) 0.0982(6) 0.0399(13) Uani 0.677(5) 1 d PU A 2 H52A H -0.0921 0.6546 0.0717 0.048 Uiso 0.677(5) 1 calc PR A 2 C53F C -0.0195(3) 0.6255(2) 0.1445(7) 0.0436(13) Uani 0.677(5) 1 d PU A 2 H53A H 0.0061 0.6482 0.1549 0.052 Uiso 0.677(5) 1 calc PR A 2 C54F C -0.0097(3) 0.5826(3) 0.1721(7) 0.0434(14) Uani 0.677(5) 1 d PU A 2 H54A H 0.0238 0.5709 0.2044 0.052 Uiso 0.677(5) 1 calc PR A 2 C55F C -0.0813(4) 0.5753(4) 0.4014(10) 0.0697(15) Uani 0.677(5) 1 d PU A 2 H55A H -0.0801 0.5455 0.4164 0.084 Uiso 0.677(5) 1 calc PR A 2 C56F C -0.1286(4) 0.6009(3) 0.3590(9) 0.0676(15) Uani 0.677(5) 1 d PU A 2 H56A H -0.1647 0.5903 0.3436 0.081 Uiso 0.677(5) 1 calc PR A 2 C57F C -0.1120(4) 0.6447(4) 0.3440(9) 0.0716(16) Uani 0.677(5) 1 d PU A 2 H57A H -0.1342 0.6677 0.3145 0.086 Uiso 0.677(5) 1 calc PR A 2 C58F C -0.0567(4) 0.6460(4) 0.3822(9) 0.0736(16) Uani 0.677(5) 1 d PU A 2 H58A H -0.0348 0.6710 0.3857 0.088 Uiso 0.677(5) 1 calc PR A 2 C59F C -0.0377(4) 0.6049(3) 0.4151(9) 0.0726(16) Uani 0.677(5) 1 d PU A 2 H59A H -0.0011 0.5982 0.4422 0.087 Uiso 0.677(5) 1 calc PR A 2 N1D N 0.36045(17) 0.50608(11) 0.0562(3) 0.0375(11) Uani 1 1 d . . . C1D C 0.34141(17) 0.54494(13) 0.0672(4) 0.0318(10) Uani 1 1 d . . . H1D H 0.3220 0.5504 0.1284 0.038 Uiso 1 1 calc R . . C2D C 0.3913(3) 0.49580(19) -0.0346(5) 0.0662(18) Uani 1 1 d . . . H2D1 H 0.4023 0.4657 -0.0300 0.099 Uiso 1 1 calc R . . H2D2 H 0.4239 0.5139 -0.0310 0.099 Uiso 1 1 calc R . . H2D3 H 0.3686 0.5009 -0.1040 0.099 Uiso 1 1 calc R . . C3D C 0.3542(2) 0.47236(16) 0.1366(5) 0.0594(16) Uani 1 1 d . . . H3D1 H 0.3711 0.4460 0.1136 0.089 Uiso 1 1 calc R . . H3D2 H 0.3153 0.4673 0.1414 0.089 Uiso 1 1 calc R . . H3D3 H 0.3719 0.4812 0.2084 0.089 Uiso 1 1 calc R . . O1D O 0.34716(12) 0.57510(9) 0.0027(2) 0.0330(7) Uani 1 1 d . . . C11 C 0.02029(15) 0.73164(11) 0.5569(3) 0.0170(8) Uani 1 1 d . . . H11A H -0.0071 0.7242 0.4947 0.020 Uiso 1 1 calc R . . H11B H 0.0450 0.7069 0.5714 0.020 Uiso 1 1 calc R . . C12 C -0.04411(15) 0.77644(12) 0.6324(3) 0.0187(9) Uani 1 1 d . . . H12A H -0.0627 0.7823 0.6983 0.022 Uiso 1 1 calc R . . H12B H -0.0724 0.7693 0.5715 0.022 Uiso 1 1 calc R . . C13 C 0.02853(15) 0.82526(12) 0.6960(3) 0.0186(8) Uani 1 1 d . . . H13A H 0.0496 0.8506 0.6773 0.022 Uiso 1 1 calc R . . H13B H 0.0106 0.8322 0.7621 0.022 Uiso 1 1 calc R . . C14 C 0.03402(16) 0.75157(12) 0.7454(3) 0.0211(9) Uani 1 1 d . . . H14A H 0.0157 0.7574 0.8117 0.025 Uiso 1 1 calc R . . H14B H 0.0590 0.7271 0.7617 0.025 Uiso 1 1 calc R . . C15 C 0.09279(15) 0.78022(12) 0.6235(3) 0.0160(8) Uani 1 1 d . . . H15A H 0.1182 0.7560 0.6389 0.019 Uiso 1 1 calc R . . H15B H 0.1144 0.8054 0.6057 0.019 Uiso 1 1 calc R . . C16 C 0.01458(16) 0.80645(12) 0.5059(3) 0.0144(8) Uani 1 1 d . . . H16A H 0.0354 0.8320 0.4875 0.017 Uiso 1 1 calc R . . H16B H -0.0126 0.8000 0.4425 0.017 Uiso 1 1 calc R . . N11 N 0.05258(12) 0.76946(9) 0.5266(3) 0.0125(7) Uani 1 1 d . . . N12 N -0.00751(13) 0.74004(10) 0.6539(3) 0.0185(7) Uani 1 1 d . . . N13 N 0.06599(12) 0.78930(10) 0.7205(2) 0.0176(7) Uani 1 1 d . . . N14 N -0.01407(12) 0.81565(9) 0.6032(3) 0.0128(7) Uani 1 1 d . . . C21 C 0.14222(16) 0.73433(13) -0.0575(3) 0.0198(9) Uani 1 1 d . . . H21A H 0.1160 0.7104 -0.0570 0.024 Uiso 1 1 calc R . . H21B H 0.1211 0.7612 -0.0663 0.024 Uiso 1 1 calc R . . C22 C 0.20969(15) 0.69462(11) 0.0591(3) 0.0118(8) Uani 1 1 d . . . H22A H 0.2339 0.6947 0.1290 0.014 Uiso 1 1 calc R . . H22B H 0.1840 0.6704 0.0611 0.014 Uiso 1 1 calc R . . C23 C 0.21800(15) 0.77126(12) 0.0441(3) 0.0174(8) Uani 1 1 d . . . H23A H 0.1978 0.7986 0.0369 0.021 Uiso 1 1 calc R . . H23B H 0.2426 0.7722 0.1135 0.021 Uiso 1 1 calc R . . C24 C 0.20541(16) 0.68912(12) -0.1373(3) 0.0195(9) Uani 1 1 d . . . H24A H 0.2270 0.6855 -0.2000 0.023 Uiso 1 1 calc R . . H24B H 0.1796 0.6649 -0.1379 0.023 Uiso 1 1 calc R . . C25 C 0.21334(17) 0.76459(13) -0.1488(3) 0.0264(10) Uani 1 1 d . . . H25A H 0.1928 0.7918 -0.1586 0.032 Uiso 1 1 calc R . . H25B H 0.2352 0.7614 -0.2113 0.032 Uiso 1 1 calc R . . C26 C 0.28072(15) 0.72641(11) -0.0337(3) 0.0180(9) Uani 1 1 d . . . H26A H 0.3053 0.7272 0.0356 0.022 Uiso 1 1 calc R . . H26B H 0.3035 0.7232 -0.0948 0.022 Uiso 1 1 calc R . . N21 N 0.17828(12) 0.73522(10) 0.0489(3) 0.0130(7) Uani 1 1 d . . . N22 N 0.24298(13) 0.68841(9) -0.0324(3) 0.0136(7) Uani 1 1 d . . . N23 N 0.17465(13) 0.72920(11) -0.1501(3) 0.0203(7) Uani 1 1 d . . . N24 N 0.25020(14) 0.76668(10) -0.0469(3) 0.0217(8) Uani 1 1 d . . . C101 C 0.10862(15) 0.83115(12) 0.2462(3) 0.0144(8) Uani 1 1 d . . . C102 C 0.09679(17) 0.87667(12) 0.2144(3) 0.0183(9) Uani 1 1 d . . . C103 C 0.06542(16) 0.90128(12) 0.2757(3) 0.0163(8) Uani 1 1 d . . . H103 H 0.0542 0.8902 0.3417 0.020 Uiso 1 1 calc R . . C104 C 0.04957(17) 0.94327(12) 0.2412(3) 0.0178(9) Uani 1 1 d . . . C105 C 0.01477(17) 0.96851(13) 0.2997(3) 0.0232(9) Uani 1 1 d . . . H105 H 0.0033 0.9581 0.3662 0.028 Uiso 1 1 calc R . . C106 C -0.00230(17) 1.00746(12) 0.2610(3) 0.0236(9) Uani 1 1 d . . . H106 H -0.0268 1.0235 0.2994 0.028 Uiso 1 1 calc R . . C107 C 0.05017(17) 1.00124(13) 0.1085(3) 0.0218(9) Uani 1 1 d . . . H107 H 0.0626 1.0130 0.0444 0.026 Uiso 1 1 calc R . . C108 C 0.10119(18) 0.93376(13) 0.0844(4) 0.0252(10) Uani 1 1 d . . . H108 H 0.1144 0.9446 0.0201 0.030 Uiso 1 1 calc R . . C109 C 0.11459(17) 0.89320(13) 0.1184(4) 0.0235(10) Uani 1 1 d . . . H109 H 0.1363 0.8760 0.0765 0.028 Uiso 1 1 calc R . . C110 C 0.01575(16) 1.02440(12) 0.1648(3) 0.0192(8) Uani 1 1 d . . . C111 C -0.00456(17) 1.06707(12) 0.1215(3) 0.0222(9) Uani 1 1 d . . . C112 C 0.06789(16) 0.95979(12) 0.1439(3) 0.0185(9) Uani 1 1 d . . . O101 O 0.13459(11) 0.80937(8) 0.1838(2) 0.0225(6) Uani 1 1 d . . . O102 O 0.09011(12) 0.81707(9) 0.3307(2) 0.0227(7) Uani 1 1 d . . . O103 O -0.04487(11) 1.08253(9) 0.1646(2) 0.0282(7) Uani 1 1 d . . . O104 O 0.01654(13) 1.08514(8) 0.0471(2) 0.0295(7) Uani 1 1 d . . . C201 C 0.11812(16) 0.67008(13) 0.3298(4) 0.0206(9) Uani 1 1 d . . . C202 C 0.13117(16) 0.62399(12) 0.3524(3) 0.0176(9) Uani 1 1 d . . . C203 C 0.15491(17) 0.59967(12) 0.2762(3) 0.0195(9) Uani 1 1 d . . . H203 H 0.1606 0.6120 0.2076 0.023 Uiso 1 1 calc R . . C204 C 0.17081(16) 0.55712(12) 0.2983(3) 0.0166(8) Uani 1 1 d . . . C205 C 0.16232(18) 0.53870(13) 0.4003(4) 0.0248(10) Uani 1 1 d . . . C206 C 0.1381(2) 0.56447(15) 0.4775(4) 0.0340(12) Uani 1 1 d . . . H206 H 0.1323 0.5528 0.5467 0.041 Uiso 1 1 calc R . . C207 C 0.12297(19) 0.60544(14) 0.4540(4) 0.0268(10) Uani 1 1 d . . . H207 H 0.1067 0.6219 0.5068 0.032 Uiso 1 1 calc R . . C208 C 0.19624(17) 0.53274(13) 0.2214(3) 0.0243(9) Uani 1 1 d . . . H208 H 0.2020 0.5449 0.1527 0.029 Uiso 1 1 calc R . . C209 C 0.21258(17) 0.49184(13) 0.2451(4) 0.0291(10) Uani 1 1 d . . . H209 H 0.2291 0.4756 0.1924 0.035 Uiso 1 1 calc R . . C210 C 0.18062(19) 0.49619(13) 0.4229(4) 0.0295(11) Uani 1 1 d . . . H210 H 0.1758 0.4834 0.4914 0.035 Uiso 1 1 calc R . . C211 C 0.20510(17) 0.47363(13) 0.3466(4) 0.0272(10) Uani 1 1 d . . . C212 C 0.22759(18) 0.42937(14) 0.3746(5) 0.0381(12) Uani 1 1 d . . . O201 O 0.13014(12) 0.68450(9) 0.2399(2) 0.0261(7) Uani 1 1 d . . . O202 O 0.09676(12) 0.69098(8) 0.4008(2) 0.0248(7) Uani 1 1 d . . . O203 O 0.24910(14) 0.40870(10) 0.3051(3) 0.0565(11) Uani 1 1 d . . . O204 O 0.22592(14) 0.41608(10) 0.4715(3) 0.0422(9) Uani 1 1 d . . . C301 C 0.01823(16) 0.74432(12) 0.1794(4) 0.0167(9) Uani 1 1 d . . . C302 C -0.03649(16) 0.74116(12) 0.1114(3) 0.0148(8) Uani 1 1 d . . . C303 C -0.08399(16) 0.74640(13) 0.1585(3) 0.0178(9) Uani 1 1 d . . . H303 H -0.0825 0.7507 0.2354 0.021 Uiso 1 1 calc R . . C304 C -0.13508(16) 0.74544(12) 0.0939(3) 0.0156(8) Uani 1 1 d . . . C305 C -0.18513(16) 0.75066(14) 0.1414(3) 0.0243(10) Uani 1 1 d . . . H305 H -0.1845 0.7549 0.2181 0.029 Uiso 1 1 calc R . . C306 C -0.18852(16) 0.74053(12) -0.0857(3) 0.0156(8) Uani 1 1 d . . . H306 H -0.1901 0.7376 -0.1630 0.019 Uiso 1 1 calc R . . C307 C -0.13700(16) 0.73990(12) -0.0207(3) 0.0158(8) Uani 1 1 d . . . C308 C -0.08774(16) 0.73328(13) -0.0672(3) 0.0199(9) Uani 1 1 d . . . H308 H -0.0885 0.7282 -0.1437 0.024 Uiso 1 1 calc R . . C309 C -0.03866(16) 0.73413(13) -0.0022(3) 0.0201(9) Uani 1 1 d . . . H309 H -0.0058 0.7299 -0.0344 0.024 Uiso 1 1 calc R . . C310 C -0.23578(16) 0.74522(12) -0.0383(3) 0.0174(9) Uani 1 1 d . . . C311 C -0.28937(16) 0.74542(12) -0.1065(3) 0.0154(9) Uani 1 1 d . . . C312 C -0.23351(16) 0.74956(15) 0.0768(3) 0.0255(10) Uani 1 1 d . . . H312 H -0.2665 0.7518 0.1096 0.031 Uiso 1 1 calc R . . O301 O 0.05865(11) 0.74374(10) 0.1264(2) 0.0252(7) Uani 1 1 d . . . O302 O 0.01892(11) 0.74709(9) 0.2812(2) 0.0212(7) Uani 1 1 d . . . O303 O -0.33170(11) 0.74028(9) -0.0565(2) 0.0226(7) Uani 1 1 d . . . O304 O -0.29098(11) 0.75160(9) -0.2075(2) 0.0222(7) Uani 1 1 d . . . C401 C 0.33706(16) 0.64287(12) -0.6771(3) 0.0153(8) Uani 1 1 d . . . C402 C 0.33690(16) 0.64295(12) -0.7984(3) 0.0148(8) Uani 1 1 d . . . C403 C 0.28688(16) 0.64103(13) -0.6314(4) 0.0204(9) Uani 1 1 d . . . H403 H 0.2536 0.6399 -0.6782 0.024 Uiso 1 1 calc R . . C404 C 0.28613(17) 0.64081(13) -0.5208(4) 0.0223(9) Uani 1 1 d . . . H404 H 0.2522 0.6402 -0.4907 0.027 Uiso 1 1 calc R . . C405 C 0.33582(17) 0.64188(13) -0.3348(3) 0.0178(9) Uani 1 1 d . . . H405 H 0.3023 0.6418 -0.3033 0.021 Uiso 1 1 calc R . . C406 C 0.38321(16) 0.64370(11) -0.1465(3) 0.0124(8) Uani 1 1 d . . . C407 C 0.33507(16) 0.64142(13) -0.4507(3) 0.0163(9) Uani 1 1 d . . . C408 C 0.38597(16) 0.64232(13) -0.4957(3) 0.0185(9) Uani 1 1 d . . . C409 C 0.38525(16) 0.64321(13) -0.6104(3) 0.0175(9) Uani 1 1 d . . . H409 H 0.4187 0.6441 -0.6420 0.021 Uiso 1 1 calc R . . C410 C 0.43542(17) 0.64224(14) -0.4238(4) 0.0240(10) Uani 1 1 d . . . H410 H 0.4694 0.6422 -0.4533 0.029 Uiso 1 1 calc R . . C411 C 0.38422(16) 0.64249(12) -0.2671(3) 0.0161(8) Uani 1 1 d . . . C412 C 0.43443(17) 0.64223(14) -0.3133(3) 0.0215(10) Uani 1 1 d . . . H412 H 0.4678 0.6420 -0.2665 0.026 Uiso 1 1 calc R . . O401 O 0.33925(11) 0.65448(8) -0.1097(2) 0.0167(6) Uani 1 1 d . . . O402 O 0.42671(11) 0.63411(9) -0.0885(2) 0.0190(6) Uani 1 1 d . . . O403 O 0.29353(11) 0.63154(9) -0.8549(2) 0.0182(6) Uani 1 1 d . . . O404 O 0.37911(11) 0.65609(8) -0.8382(2) 0.0185(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0086(2) 0.0135(2) 0.0136(2) -0.00020(18) 0.00018(17) 0.00121(17) Zn2 0.0096(2) 0.0133(2) 0.0130(2) -0.00053(18) -0.00010(18) 0.00199(17) Zn4 0.0143(2) 0.0147(2) 0.0121(2) 0.00071(18) 0.00177(18) 0.00058(18) Zn3 0.0150(2) 0.0143(2) 0.0117(2) 0.00165(18) 0.00136(18) 0.00075(18) Fe1 0.0309(3) 0.0288(3) 0.0335(4) -0.0056(3) -0.0019(3) -0.0040(3) C10F 0.028(2) 0.052(3) 0.037(3) 0.010(2) -0.012(2) -0.009(2) C11F 0.047(3) 0.036(3) 0.043(3) -0.005(2) 0.015(2) -0.016(2) C12F 0.049(3) 0.057(4) 0.064(4) -0.027(3) 0.022(3) -0.032(3) C13F 0.052(3) 0.064(4) 0.036(3) 0.007(3) 0.004(3) 0.002(3) C14F 0.032(3) 0.044(3) 0.064(4) -0.008(3) 0.014(2) -0.012(2) C15F 0.037(3) 0.089(5) 0.036(3) -0.011(3) -0.007(2) -0.013(3) C16F 0.035(3) 0.028(2) 0.033(3) 0.003(2) -0.005(2) -0.003(2) C17F 0.043(3) 0.025(2) 0.034(3) -0.002(2) -0.001(2) 0.005(2) C18F 0.057(3) 0.025(2) 0.040(3) -0.006(2) 0.007(2) -0.002(2) C19F 0.058(3) 0.061(4) 0.027(3) -0.010(2) -0.008(2) -0.033(3) Fe2 0.0259(3) 0.0218(3) 0.0526(5) 0.0013(3) -0.0019(3) -0.0029(3) C20F 0.053(3) 0.036(3) 0.046(3) 0.006(2) -0.005(3) 0.009(2) C21F 0.057(4) 0.024(3) 0.067(4) 0.012(2) 0.024(3) 0.005(2) C22F 0.035(3) 0.019(2) 0.105(5) 0.002(3) -0.009(3) -0.003(2) C23F 0.056(3) 0.025(3) 0.050(3) -0.003(2) -0.005(3) 0.007(2) C24F 0.026(2) 0.037(3) 0.065(4) 0.006(3) 0.000(2) 0.002(2) C25F 0.054(4) 0.030(3) 0.067(4) -0.014(3) -0.001(3) -0.014(3) C26F 0.046(3) 0.024(3) 0.088(5) -0.010(3) 0.018(3) -0.004(2) C27F 0.038(3) 0.025(3) 0.083(4) 0.011(3) -0.007(3) -0.008(2) C28F 0.059(4) 0.023(3) 0.054(3) 0.005(2) 0.003(3) 0.001(2) C29F 0.032(3) 0.018(2) 0.100(5) 0.000(3) -0.010(3) 0.002(2) Fe3 0.0274(4) 0.0190(3) 0.0979(7) 0.0020(4) 0.0099(4) -0.0019(3) C30F 0.039(3) 0.030(3) 0.090(5) -0.009(3) 0.003(3) -0.005(2) C31F 0.031(3) 0.023(3) 0.148(7) -0.001(3) 0.003(4) -0.006(2) C32F 0.040(3) 0.029(3) 0.125(6) -0.003(3) 0.033(4) -0.012(2) C33F 0.045(3) 0.029(3) 0.094(5) 0.009(3) 0.013(3) -0.005(2) C34F 0.029(3) 0.026(3) 0.112(5) -0.003(3) 0.005(3) 0.000(2) C35F 0.069(5) 0.038(3) 0.118(6) -0.020(4) 0.043(5) -0.020(3) C36F 0.049(3) 0.038(3) 0.086(5) 0.001(3) 0.010(3) -0.015(3) C37F 0.043(3) 0.031(3) 0.072(4) -0.005(3) 0.013(3) -0.010(2) C38F 0.042(3) 0.023(3) 0.105(5) 0.012(3) 0.010(3) 0.001(2) C39F 0.048(4) 0.018(3) 0.140(7) -0.001(3) 0.022(4) 0.001(2) Fe4 0.0437(18) 0.0496(16) 0.071(2) -0.004(2) -0.0094(18) -0.0067(14) C40F 0.041(2) 0.033(2) 0.045(3) 0.007(3) -0.009(3) -0.003(2) C41F 0.042(2) 0.033(2) 0.044(3) 0.006(3) -0.010(3) -0.002(2) C42F 0.044(2) 0.033(2) 0.045(3) 0.007(3) -0.010(3) -0.003(2) C43F 0.045(3) 0.035(3) 0.047(3) 0.006(3) -0.009(3) -0.007(2) C44F 0.042(3) 0.037(3) 0.047(3) 0.006(3) -0.010(3) -0.005(2) C45F 0.058(4) 0.074(3) 0.075(4) -0.009(3) -0.002(3) -0.009(3) C46F 0.058(4) 0.071(3) 0.076(4) -0.009(3) -0.002(3) -0.011(3) C47F 0.060(4) 0.070(3) 0.078(4) -0.014(3) -0.001(3) -0.011(3) C48F 0.062(4) 0.073(3) 0.080(4) -0.018(3) -0.002(3) -0.011(3) C49F 0.060(3) 0.078(3) 0.077(4) -0.012(3) -0.003(3) -0.010(3) Fe5 0.0460(9) 0.0312(6) 0.0401(10) 0.0046(7) -0.0109(8) -0.0105(6) C50F 0.042(2) 0.032(2) 0.047(3) 0.006(3) -0.009(3) -0.001(2) C51F 0.041(2) 0.031(2) 0.042(3) 0.005(3) -0.009(3) -0.001(2) C52F 0.043(2) 0.032(2) 0.043(3) 0.006(2) -0.007(3) -0.001(2) C53F 0.044(2) 0.036(2) 0.047(3) 0.006(2) -0.007(2) -0.008(2) C54F 0.038(2) 0.038(3) 0.051(3) 0.006(3) -0.008(3) 0.000(2) C55F 0.060(3) 0.073(3) 0.074(3) -0.004(3) -0.003(3) -0.009(3) C56F 0.058(3) 0.069(3) 0.074(3) -0.009(3) -0.001(3) -0.009(3) C57F 0.066(3) 0.070(3) 0.077(3) -0.016(3) 0.003(3) -0.006(3) C58F 0.066(3) 0.074(3) 0.079(3) -0.019(3) 0.001(3) -0.017(3) C59F 0.059(3) 0.082(3) 0.074(3) -0.009(3) -0.006(3) -0.011(3) N1D 0.037(2) 0.0237(19) 0.053(3) 0.0019(18) 0.010(2) 0.0013(18) C1D 0.033(2) 0.025(2) 0.037(3) 0.007(2) 0.007(2) 0.0056(19) C2D 0.083(5) 0.053(4) 0.063(4) -0.012(3) 0.010(3) 0.027(3) C3D 0.066(4) 0.030(3) 0.082(5) 0.017(3) 0.008(3) 0.001(3) O1D 0.045(2) 0.0268(16) 0.0297(18) 0.0090(13) 0.0173(14) 0.0132(14) C11 0.0168(19) 0.0095(18) 0.024(2) -0.0003(15) 0.0006(16) 0.0008(15) C12 0.0142(19) 0.016(2) 0.026(2) 0.0033(16) 0.0047(17) 0.0012(15) C13 0.018(2) 0.022(2) 0.0149(19) 0.0004(16) 0.0000(16) 0.0014(16) C14 0.023(2) 0.023(2) 0.018(2) 0.0096(17) 0.0042(17) 0.0082(16) C15 0.0155(19) 0.018(2) 0.0130(19) 0.0017(15) -0.0045(15) 0.0000(15) C16 0.016(2) 0.0116(19) 0.016(2) 0.0001(16) 0.0021(17) 0.0034(16) N11 0.0133(16) 0.0106(15) 0.0130(16) 0.0005(12) -0.0016(13) 0.0008(13) N12 0.0183(17) 0.0151(16) 0.0235(19) 0.0046(14) 0.0087(15) 0.0022(13) N13 0.0163(16) 0.0232(18) 0.0129(16) 0.0014(13) 0.0004(13) -0.0005(13) N14 0.0112(15) 0.0140(15) 0.0138(16) -0.0020(13) 0.0046(13) 0.0005(13) C21 0.0163(19) 0.025(2) 0.017(2) 0.0011(16) -0.0009(16) 0.0059(16) C22 0.0122(19) 0.0085(18) 0.015(2) 0.0026(15) 0.0029(16) 0.0005(15) C23 0.0157(19) 0.0133(19) 0.024(2) -0.0031(16) 0.0064(17) -0.0036(15) C24 0.022(2) 0.023(2) 0.0142(19) -0.0033(16) 0.0011(16) 0.0050(17) C25 0.034(3) 0.025(2) 0.022(2) 0.0086(18) 0.012(2) 0.0145(19) C26 0.0140(18) 0.0148(18) 0.026(2) 0.0010(16) 0.0073(17) 0.0004(15) N21 0.0109(15) 0.0139(16) 0.0134(16) 0.0010(13) -0.0028(13) 0.0029(13) N22 0.0118(15) 0.0149(15) 0.0139(16) 0.0008(13) 0.0005(13) 0.0014(13) N23 0.0187(18) 0.0296(19) 0.0125(16) 0.0027(14) 0.0011(14) 0.0098(15) N24 0.0248(18) 0.0159(17) 0.026(2) 0.0038(14) 0.0121(15) 0.0036(14) C101 0.0091(18) 0.0154(19) 0.018(2) -0.0014(16) -0.0023(16) 0.0010(15) C102 0.020(2) 0.0122(19) 0.022(2) 0.0029(17) 0.0008(18) -0.0019(17) C103 0.014(2) 0.017(2) 0.018(2) 0.0021(16) 0.0043(16) -0.0012(16) C104 0.020(2) 0.0127(19) 0.021(2) -0.0020(16) 0.0016(17) -0.0009(16) C105 0.029(2) 0.021(2) 0.020(2) 0.0032(17) 0.0035(18) 0.0054(17) C106 0.029(2) 0.0149(19) 0.028(2) -0.0011(17) 0.0094(19) 0.0100(17) C107 0.029(2) 0.019(2) 0.017(2) 0.0021(16) 0.0032(18) -0.0010(17) C108 0.033(2) 0.021(2) 0.025(2) 0.0001(18) 0.0155(19) 0.0030(19) C109 0.025(2) 0.018(2) 0.029(2) 0.0035(18) 0.0114(19) 0.0065(17) C110 0.022(2) 0.0119(18) 0.022(2) 0.0035(16) -0.0048(17) -0.0005(16) C111 0.025(2) 0.0127(19) 0.026(2) -0.0051(17) -0.0089(19) 0.0000(16) C112 0.021(2) 0.0123(18) 0.021(2) 0.0014(16) -0.0004(17) 0.0010(16) O101 0.0218(15) 0.0147(14) 0.0317(16) -0.0003(13) 0.0065(13) 0.0031(12) O102 0.0273(16) 0.0157(14) 0.0259(16) 0.0060(12) 0.0064(13) 0.0039(12) O103 0.0269(16) 0.0212(15) 0.0364(18) 0.0086(13) 0.0035(14) 0.0104(12) O104 0.0479(19) 0.0159(14) 0.0246(16) 0.0081(12) 0.0032(14) 0.0055(13) C201 0.015(2) 0.015(2) 0.029(2) -0.0001(19) -0.0082(19) -0.0051(17) C202 0.014(2) 0.015(2) 0.024(2) 0.0016(17) 0.0000(17) 0.0000(16) C203 0.022(2) 0.015(2) 0.021(2) -0.0008(17) -0.0007(18) 0.0011(17) C204 0.016(2) 0.0147(19) 0.018(2) -0.0005(15) -0.0018(16) -0.0003(15) C205 0.029(2) 0.019(2) 0.026(2) -0.0059(18) 0.0006(19) 0.0026(18) C206 0.055(3) 0.027(2) 0.020(2) 0.0114(19) 0.004(2) 0.005(2) C207 0.040(3) 0.021(2) 0.021(2) -0.0005(18) 0.011(2) 0.008(2) C208 0.025(2) 0.020(2) 0.028(2) -0.0012(18) 0.0041(18) 0.0011(17) C209 0.027(2) 0.020(2) 0.041(3) -0.0100(19) 0.006(2) 0.0021(18) C210 0.043(3) 0.019(2) 0.023(2) 0.0049(18) -0.009(2) 0.002(2) C211 0.025(2) 0.021(2) 0.033(3) -0.0073(19) -0.008(2) 0.0058(18) C212 0.025(2) 0.016(2) 0.069(4) -0.006(2) -0.012(2) 0.0008(19) O201 0.0320(17) 0.0150(15) 0.0326(18) 0.0035(13) 0.0086(14) 0.0001(13) O202 0.0304(17) 0.0147(14) 0.0297(17) -0.0021(13) 0.0051(14) 0.0058(13) O203 0.051(2) 0.0251(18) 0.097(3) -0.009(2) 0.024(2) 0.0124(16) O204 0.047(2) 0.0177(16) 0.056(2) 0.0032(16) -0.0193(19) 0.0095(14) C301 0.011(2) 0.016(2) 0.023(2) 0.0031(17) -0.0044(18) 0.0001(16) C302 0.0110(19) 0.017(2) 0.015(2) 0.0044(16) -0.0021(16) -0.0009(15) C303 0.012(2) 0.025(2) 0.016(2) -0.0008(16) -0.0002(17) 0.0003(16) C304 0.0106(19) 0.021(2) 0.015(2) 0.0006(16) 0.0004(16) -0.0012(15) C305 0.015(2) 0.046(3) 0.0113(19) -0.0034(19) 0.0004(16) 0.0037(19) C306 0.017(2) 0.018(2) 0.012(2) 0.0012(15) 0.0013(17) -0.0016(16) C307 0.0134(19) 0.017(2) 0.016(2) 0.0022(16) -0.0001(17) -0.0021(15) C308 0.016(2) 0.027(2) 0.017(2) 0.0009(17) 0.0029(17) -0.0026(17) C309 0.0097(19) 0.028(2) 0.023(2) 0.0026(17) 0.0024(17) -0.0007(16) C310 0.0083(18) 0.019(2) 0.024(2) 0.0012(17) -0.0041(17) 0.0001(15) C311 0.014(2) 0.0143(19) 0.018(2) -0.0014(16) 0.0003(17) -0.0025(15) C312 0.0099(19) 0.052(3) 0.015(2) 0.000(2) 0.0030(16) 0.0014(19) O301 0.0102(15) 0.0400(19) 0.0249(17) 0.0002(14) 0.0001(13) 0.0006(13) O302 0.0136(15) 0.0319(16) 0.0170(16) -0.0025(13) -0.0031(12) -0.0009(12) O303 0.0100(14) 0.0364(18) 0.0209(16) 0.0001(13) -0.0011(12) -0.0015(12) O304 0.0127(15) 0.0325(17) 0.0203(16) 0.0030(13) -0.0025(12) -0.0016(12) C401 0.019(2) 0.0153(19) 0.0111(19) 0.0001(15) 0.0000(16) -0.0018(16) C402 0.018(2) 0.0117(18) 0.014(2) 0.0006(15) 0.0003(17) 0.0060(16) C403 0.0080(19) 0.029(2) 0.024(2) -0.0011(18) 0.0017(17) -0.0020(17) C404 0.013(2) 0.038(2) 0.016(2) 0.002(2) 0.0014(17) -0.0016(19) C405 0.016(2) 0.022(2) 0.016(2) -0.0013(17) 0.0030(17) -0.0017(17) C406 0.015(2) 0.0095(18) 0.0121(19) 0.0007(15) 0.0006(16) 0.0004(15) C407 0.014(2) 0.023(2) 0.012(2) 0.0030(16) 0.0025(16) -0.0035(17) C408 0.014(2) 0.026(2) 0.015(2) 0.0011(17) 0.0004(17) 0.0006(17) C409 0.0111(19) 0.024(2) 0.017(2) -0.0004(17) 0.0035(17) 0.0004(17) C410 0.013(2) 0.041(3) 0.019(2) -0.003(2) 0.0043(17) 0.0028(19) C411 0.015(2) 0.017(2) 0.017(2) 0.0016(16) 0.0033(17) 0.0002(16) C412 0.017(2) 0.036(3) 0.010(2) -0.0011(18) -0.0052(17) 0.0002(18) O401 0.0216(15) 0.0158(14) 0.0143(14) 0.0036(11) 0.0097(12) 0.0072(11) O402 0.0164(15) 0.0290(16) 0.0120(15) 0.0012(12) 0.0039(12) 0.0003(12) O403 0.0158(15) 0.0259(15) 0.0119(14) -0.0018(12) -0.0034(12) 0.0019(12) O404 0.0196(15) 0.0188(14) 0.0170(14) 0.0013(12) 0.0021(12) 0.0004(12) _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 Zn2 2.8827(5) . ? Zn1 N21 2.065(3) . yes Zn1 O101 2.022(3) . yes Zn1 O201 2.018(3) . yes Zn1 O301 2.033(3) . yes Zn1 O304 2.051(3) 4_565 yes Zn2 N11 2.068(3) . yes Zn2 O102 2.038(3) . yes Zn2 O202 2.045(3) . yes Zn2 O302 2.049(3) . yes Zn2 O303 2.019(3) 4_565 yes Zn4 O1D 2.205(3) . yes Zn4 N22 2.195(3) . yes Zn4 O204 2.027(3) 2_564 yes Zn4 O401 1.988(3) . yes Zn4 O403 1.996(3) 1_556 yes Zn3 N14 2.129(3) 4_564 yes Zn3 O103 1.956(3) 3_545 yes Zn3 O402 1.945(3) . yes Zn3 O404 1.981(3) 1_556 yes Fe1 C10F 2.047(5) . ? Fe1 C11F 2.038(5) . ? Fe1 C12F 2.038(5) . ? Fe1 C13F 2.027(5) . ? Fe1 C14F 2.044(5) . ? Fe1 C15F 2.039(5) . ? Fe1 C16F 2.060(5) . ? Fe1 C17F 2.053(5) . ? Fe1 C18F 2.040(5) . ? Fe1 C19F 2.049(5) . ? C10F H10F 0.9500 . ? C10F C16F 1.433(6) . ? C10F C19F 1.421(7) . ? C11F H11F 0.9500 . ? C11F C13F 1.396(7) . ? C11F C14F 1.426(7) . ? C12F H12F 0.9500 . ? C12F C14F 1.403(7) . ? C12F C15F 1.394(8) . ? C13F H13F 0.9500 . ? C13F C15F 1.422(8) . ? C14F H14F 0.9500 . ? C15F H15F 0.9500 . ? C16F H16F 0.9500 . ? C16F C17F 1.414(6) . ? C17F H17F 0.9500 . ? C17F C18F 1.413(6) . ? C18F H18F 0.9500 . ? C18F C19F 1.429(7) . ? C19F H19F 0.9500 . ? Fe2 C20F 2.031(5) . ? Fe2 C21F 2.039(5) . ? Fe2 C22F 2.040(5) . ? Fe2 C23F 2.032(5) . ? Fe2 C24F 2.029(5) . ? Fe2 C25F 2.056(5) . ? Fe2 C26F 2.048(5) . ? Fe2 C27F 2.040(5) . ? Fe2 C28F 2.041(5) . ? Fe2 C29F 2.041(5) . ? C20F H20F 0.9500 . ? C20F C21F 1.411(7) . ? C20F C24F 1.370(7) . ? C21F H21F 0.9500 . ? C21F C22F 1.423(8) . ? C22F H22F 0.9500 . ? C22F C23F 1.408(7) . ? C23F H23F 0.9500 . ? C23F C24F 1.405(7) . ? C24F H24F 0.9500 . ? C25F H25F 0.9500 . ? C25F C26F 1.381(7) . ? C25F C27F 1.442(8) . ? C26F H26F 0.9500 . ? C26F C29F 1.373(8) . ? C27F H27F 0.9500 . ? C27F C28F 1.427(7) . ? C28F H28F 0.9500 . ? C28F C29F 1.436(7) . ? C29F H29F 0.9500 . ? Fe3 C30F 2.042(6) . ? Fe3 C31F 2.040(5) . ? Fe3 C32F 2.031(5) . ? Fe3 C33F 2.047(5) . ? Fe3 C34F 2.046(5) . ? Fe3 C35F 2.040(6) . ? Fe3 C36F 2.037(6) . ? Fe3 C37F 2.018(5) . ? Fe3 C38F 2.023(6) . ? Fe3 C39F 2.042(5) . ? C30F H30F 0.9500 . ? C30F C31F 1.399(8) . ? C30F C34F 1.428(8) . ? C31F H31F 0.9500 . ? C31F C32F 1.424(9) . ? C32F H32F 0.9500 . ? C32F C33F 1.442(7) . ? C33F H33F 0.9500 . ? C33F C34F 1.395(8) . ? C34F H34F 0.9500 . ? C35F H35F 0.9500 . ? C35F C36F 1.424(8) . ? C35F C39F 1.404(9) . ? C36F H36F 0.9500 . ? C36F C37F 1.410(8) . ? C37F H37F 0.9500 . ? C37F C38F 1.411(7) . ? C38F H38F 0.9500 . ? C38F C39F 1.395(9) . ? C39F H39F 0.9500 . ? C40F H40A 0.9500 . ? C40F C41F 1.47(3) . ? C40F C44F 1.42(2) . ? C41F H41A 0.9500 . ? C41F C42F 1.37(3) . ? C42F H42A 0.9500 . ? C42F C43F 1.39(2) . ? C43F H43A 0.9500 . ? C43F C44F 1.36(2) . ? C44F H44A 0.9500 . ? C45F H45A 0.9500 . ? C45F C46F 1.357(18) . ? C45F C49F 1.400(18) . ? C46F H46A 0.9500 . ? C46F C47F 1.371(17) . ? C47F H47A 0.9500 . ? C47F C48F 1.40(3) . ? C48F H48A 0.9500 . ? C48F C49F 1.409(17) . ? C49F H49A 0.9500 . ? C50F H50A 0.9500 . ? C50F C51F 1.391(12) . ? C50F C54F 1.430(11) . ? C51F H51A 0.9500 . ? C51F C52F 1.420(12) . ? C52F H52A 0.9500 . ? C52F C53F 1.417(11) . ? C53F H53A 0.9500 . ? C53F C54F 1.399(10) . ? C54F H54A 0.9500 . ? C55F H55A 0.9500 . ? C55F C56F 1.462(15) . ? C55F C59F 1.416(13) . ? C56F H56A 0.9500 . ? C56F C57F 1.450(14) . ? C57F H57A 0.9500 . ? C57F C58F 1.395(14) . ? C58F H58A 0.9500 . ? C58F C59F 1.411(14) . ? C59F H59A 0.9500 . ? N1D C1D 1.316(5) . ? N1D C2D 1.454(7) . ? N1D C3D 1.465(6) . ? C1D H1D 0.9500 . ? C1D O1D 1.250(5) . ? C2D H2D1 0.9800 . ? C2D H2D2 0.9800 . ? C2D H2D3 0.9800 . ? C3D H3D1 0.9800 . ? C3D H3D2 0.9800 . ? C3D H3D3 0.9800 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 N11 1.497(5) . ? C11 N12 1.461(5) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 N12 1.460(5) . ? C12 N14 1.498(5) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 N13 1.467(5) . ? C13 N14 1.493(5) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C14 N12 1.480(5) . ? C14 N13 1.471(5) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C15 N11 1.501(5) . ? C15 N13 1.452(5) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 N11 1.494(5) . ? C16 N14 1.481(5) . ? N14 Zn3 2.128(3) 4_465 ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C21 N21 1.498(5) . ? C21 N23 1.468(5) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C22 N21 1.487(5) . ? C22 N22 1.475(5) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C23 N21 1.500(5) . ? C23 N24 1.448(5) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C24 N22 1.502(5) . ? C24 N23 1.466(5) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C25 N23 1.461(5) . ? C25 N24 1.464(5) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C26 N22 1.512(5) . ? C26 N24 1.468(5) . ? C101 C102 1.498(5) . ? C101 O101 1.253(5) . ? C101 O102 1.258(5) . ? C102 C103 1.374(6) . ? C102 C109 1.400(6) . ? C103 H103 0.9500 . ? C103 C104 1.423(5) . ? C104 C105 1.419(6) . ? C104 C112 1.420(6) . ? C105 H105 0.9500 . ? C105 C106 1.358(5) . ? C106 H106 0.9500 . ? C106 C110 1.411(5) . ? C107 H107 0.9500 . ? C107 C110 1.361(6) . ? C107 C112 1.422(5) . ? C108 H108 0.9500 . ? C108 C109 1.366(6) . ? C108 C112 1.415(6) . ? C109 H109 0.9500 . ? C110 C111 1.503(5) . ? C111 Zn3 2.572(4) 3_455 ? C111 O103 1.273(5) . ? C111 O104 1.236(5) . ? O103 Zn3 1.956(3) 3_455 ? C201 C202 1.498(5) . ? C201 O201 1.258(5) . ? C201 O202 1.252(5) . ? C202 C203 1.385(6) . ? C202 C207 1.411(6) . ? C203 H203 0.9500 . ? C203 C204 1.407(5) . ? C204 C205 1.415(6) . ? C204 C208 1.413(6) . ? C205 C206 1.426(6) . ? C205 C210 1.423(6) . ? C206 H206 0.9500 . ? C206 C207 1.358(6) . ? C207 H207 0.9500 . ? C208 H208 0.9500 . ? C208 C209 1.364(6) . ? C209 H209 0.9500 . ? C209 C211 1.401(6) . ? C210 H210 0.9500 . ? C210 C211 1.366(6) . ? C211 C212 1.518(6) . ? C212 Zn4 2.575(5) 2_565 ? C212 O203 1.236(6) . ? C212 O204 1.265(6) . ? O204 Zn4 2.027(3) 2_565 ? C301 C302 1.510(5) . ? C301 O301 1.249(5) . ? C301 O302 1.251(5) . ? C302 C303 1.372(6) . ? C302 C309 1.407(6) . ? C303 H303 0.9500 . ? C303 C304 1.413(5) . ? C304 C305 1.431(6) . ? C304 C307 1.414(4) . ? C305 H305 0.9500 . ? C305 C312 1.359(6) . ? C306 H306 0.9500 . ? C306 C307 1.424(5) . ? C306 C310 1.367(6) . ? C307 C308 1.413(6) . ? C308 H308 0.9500 . ? C308 C309 1.375(5) . ? C309 H309 0.9500 . ? C310 C311 1.485(5) . ? C310 C312 1.413(6) . ? C311 O303 1.278(5) . ? C311 O304 1.252(5) . ? C312 H312 0.9500 . ? O303 Zn2 2.019(3) 4_464 ? O304 Zn1 2.051(3) 4_464 ? C401 C402 1.489(5) . ? C401 C403 1.415(6) . ? C401 C409 1.367(5) . ? C402 O403 1.261(5) . ? C402 O404 1.266(5) . ? C403 H403 0.9500 . ? C403 C404 1.360(6) . ? C404 H404 0.9500 . ? C404 C407 1.403(6) . ? C405 H405 0.9500 . ? C405 C407 1.422(5) . ? C405 C411 1.377(5) . ? C406 C411 1.485(5) . ? C406 O401 1.265(5) . ? C406 O402 1.257(4) . ? C407 C408 1.426(4) . ? C408 C409 1.406(5) . ? C408 C410 1.425(6) . ? C409 H409 0.9500 . ? C410 H410 0.9500 . ? C410 C412 1.359(6) . ? C411 C412 1.417(6) . ? C412 H412 0.9500 . ? O403 Zn4 1.996(3) 1_554 ? O404 Zn3 1.981(3) 1_554 ? 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 O101 Zn1 N21 99.15(12) . . yes O101 Zn1 O301 88.00(12) . . yes O101 Zn1 O304 89.72(11) . 4_565 yes O201 Zn1 N21 101.77(12) . . yes O201 Zn1 O101 159.06(12) . . yes O201 Zn1 O301 88.22(12) . . yes O201 Zn1 O304 87.59(12) . 4_565 yes O301 Zn1 N21 103.07(12) . . yes O301 Zn1 O304 162.08(12) . 4_565 yes O304 Zn1 N21 94.84(12) 4_565 . yes O102 Zn2 N11 96.27(12) . . yes O102 Zn2 O202 163.37(12) . . yes O102 Zn2 O302 87.70(11) . . yes O202 Zn2 N11 100.35(12) . . yes O202 Zn2 O302 89.51(12) . . yes O302 Zn2 N11 98.33(12) . . yes O303 Zn2 N11 100.83(12) 4_565 . yes O303 Zn2 O102 90.32(12) 4_565 . yes O303 Zn2 O202 86.96(12) 4_565 . yes O303 Zn2 O302 160.83(12) 4_565 . yes N22 Zn4 O1D 167.58(11) . . yes O204 Zn4 O1D 89.64(12) 2_564 . yes O204 Zn4 N22 102.73(13) 2_564 . yes O401 Zn4 O1D 85.06(10) . . yes O401 Zn4 N22 86.01(11) . . yes O401 Zn4 O204 140.70(14) . 2_564 yes O401 Zn4 O403 123.74(11) . 1_556 yes O403 Zn4 O1D 87.31(11) 1_556 . yes O403 Zn4 N22 90.49(11) 1_556 . yes O403 Zn4 O204 94.75(14) 1_556 2_564 yes O103 Zn3 N14 111.68(12) 3_545 4_564 yes O103 Zn3 O404 97.84(12) 3_545 1_556 yes O402 Zn3 N14 97.45(12) . 4_564 yes O402 Zn3 O103 127.80(12) . 3_545 yes O402 Zn3 O404 124.61(11) . 1_556 yes O404 Zn3 N14 91.39(11) 1_556 4_564 yes C10F Fe1 C16F 40.85(17) . . ? C10F Fe1 C17F 68.34(19) . . ? C10F Fe1 C19F 40.6(2) . . ? C11F Fe1 C10F 125.0(2) . . ? C11F Fe1 C14F 40.90(19) . . ? C11F Fe1 C15F 68.0(2) . . ? C11F Fe1 C16F 164.3(2) . . ? C11F Fe1 C17F 152.24(19) . . ? C11F Fe1 C18F 116.95(19) . . ? C11F Fe1 C19F 105.0(2) . . ? C12F Fe1 C10F 123.0(2) . . ? C12F Fe1 C11F 67.7(2) . . ? C12F Fe1 C14F 40.2(2) . . ? C12F Fe1 C15F 40.0(2) . . ? C12F Fe1 C16F 112.1(2) . . ? C12F Fe1 C17F 129.12(19) . . ? C12F Fe1 C18F 163.8(2) . . ? C12F Fe1 C19F 155.2(2) . . ? C13F Fe1 C10F 160.6(2) . . ? C13F Fe1 C11F 40.2(2) . . ? C13F Fe1 C12F 67.8(2) . . ? C13F Fe1 C14F 68.4(2) . . ? C13F Fe1 C15F 40.9(2) . . ? C13F Fe1 C16F 155.4(2) . . ? C13F Fe1 C17F 119.3(2) . . ? C13F Fe1 C18F 105.0(2) . . ? C13F Fe1 C19F 122.8(2) . . ? C14F Fe1 C10F 108.5(2) . . ? C14F Fe1 C16F 128.6(2) . . ? C14F Fe1 C17F 166.00(19) . . ? C14F Fe1 C19F 118.8(2) . . ? C15F Fe1 C10F 157.3(2) . . ? C15F Fe1 C14F 68.1(2) . . ? C15F Fe1 C16F 122.7(2) . . ? C15F Fe1 C17F 109.3(2) . . ? C15F Fe1 C18F 125.3(2) . . ? C15F Fe1 C19F 161.3(2) . . ? C17F Fe1 C16F 40.23(17) . . ? C18F Fe1 C10F 68.5(2) . . ? C18F Fe1 C14F 152.6(2) . . ? C18F Fe1 C16F 67.98(19) . . ? C18F Fe1 C17F 40.39(18) . . ? C18F Fe1 C19F 40.9(2) . . ? C19F Fe1 C16F 68.31(19) . . ? C19F Fe1 C17F 68.3(2) . . ? Fe1 C10F H10F 125.7 . . ? C16F C10F Fe1 70.1(3) . . ? C16F C10F H10F 126.1 . . ? C19F C10F Fe1 69.8(3) . . ? C19F C10F H10F 126.1 . . ? C19F C10F C16F 107.8(4) . . ? Fe1 C11F H11F 126.5 . . ? C13F C11F Fe1 69.5(3) . . ? C13F C11F H11F 125.9 . . ? C13F C11F C14F 108.3(4) . . ? C14F C11F Fe1 69.7(3) . . ? C14F C11F H11F 125.9 . . ? Fe1 C12F H12F 126.3 . . ? C14F C12F Fe1 70.1(3) . . ? C14F C12F H12F 125.2 . . ? C15F C12F Fe1 70.0(3) . . ? C15F C12F H12F 125.2 . . ? C15F C12F C14F 109.6(5) . . ? Fe1 C13F H13F 125.3 . . ? C11F C13F Fe1 70.3(3) . . ? C11F C13F H13F 126.0 . . ? C11F C13F C15F 108.1(5) . . ? C15F C13F Fe1 70.0(3) . . ? C15F C13F H13F 126.0 . . ? Fe1 C14F H14F 125.9 . . ? C11F C14F Fe1 69.4(3) . . ? C11F C14F H14F 126.6 . . ? C12F C14F Fe1 69.7(3) . . ? C12F C14F C11F 106.7(5) . . ? C12F C14F H14F 126.6 . . ? Fe1 C15F H15F 126.1 . . ? C12F C15F Fe1 70.0(3) . . ? C12F C15F C13F 107.3(5) . . ? C12F C15F H15F 126.3 . . ? C13F C15F Fe1 69.1(3) . . ? C13F C15F H15F 126.3 . . ? Fe1 C16F H16F 126.8 . . ? C10F C16F Fe1 69.1(3) . . ? C10F C16F H16F 126.1 . . ? C17F C16F Fe1 69.6(3) . . ? C17F C16F C10F 107.9(4) . . ? C17F C16F H16F 126.1 . . ? Fe1 C17F H17F 126.3 . . ? C16F C17F Fe1 70.2(3) . . ? C16F C17F H17F 125.8 . . ? C18F C17F Fe1 69.3(3) . . ? C18F C17F C16F 108.3(4) . . ? C18F C17F H17F 125.8 . . ? Fe1 C18F H18F 125.6 . . ? C17F C18F Fe1 70.3(3) . . ? C17F C18F H18F 125.8 . . ? C17F C18F C19F 108.3(4) . . ? C19F C18F Fe1 69.9(3) . . ? C19F C18F H18F 125.8 . . ? Fe1 C19F H19F 126.5 . . ? C10F C19F Fe1 69.6(3) . . ? C10F C19F C18F 107.6(4) . . ? C10F C19F H19F 126.2 . . ? C18F C19F Fe1 69.2(3) . . ? C18F C19F H19F 126.2 . . ? C20F Fe2 C21F 40.6(2) . . ? C20F Fe2 C22F 68.0(2) . . ? C20F Fe2 C23F 67.5(2) . . ? C20F Fe2 C25F 108.1(2) . . ? C20F Fe2 C26F 127.6(3) . . ? C20F Fe2 C27F 117.4(2) . . ? C20F Fe2 C28F 151.8(2) . . ? C20F Fe2 C29F 164.9(2) . . ? C21F Fe2 C22F 40.8(2) . . ? C21F Fe2 C25F 119.1(2) . . ? C21F Fe2 C26F 109.1(2) . . ? C21F Fe2 C27F 152.1(2) . . ? C21F Fe2 C28F 166.2(2) . . ? C21F Fe2 C29F 128.3(2) . . ? C22F Fe2 C25F 153.7(2) . . ? C22F Fe2 C26F 121.1(2) . . ? C22F Fe2 C27F 164.5(3) . . ? C22F Fe2 C28F 127.9(2) . . ? C22F Fe2 C29F 110.3(2) . . ? C23F Fe2 C21F 68.2(2) . . ? C23F Fe2 C22F 40.5(2) . . ? C23F Fe2 C25F 164.3(2) . . ? C23F Fe2 C26F 155.1(2) . . ? C23F Fe2 C27F 126.0(2) . . ? C23F Fe2 C28F 108.1(2) . . ? C23F Fe2 C29F 121.7(2) . . ? C24F Fe2 C20F 39.46(19) . . ? C24F Fe2 C21F 67.6(2) . . ? C24F Fe2 C22F 67.9(2) . . ? C24F Fe2 C23F 40.5(2) . . ? C24F Fe2 C25F 126.7(2) . . ? C24F Fe2 C26F 163.5(2) . . ? C24F Fe2 C27F 106.4(2) . . ? C24F Fe2 C28F 119.0(2) . . ? C24F Fe2 C29F 155.2(2) . . ? C26F Fe2 C25F 39.3(2) . . ? C27F Fe2 C25F 41.2(2) . . ? C27F Fe2 C26F 68.4(2) . . ? C27F Fe2 C28F 40.9(2) . . ? C27F Fe2 C29F 68.43(19) . . ? C28F Fe2 C25F 68.1(2) . . ? C28F Fe2 C26F 68.2(2) . . ? C29F Fe2 C25F 66.2(2) . . ? C29F Fe2 C26F 39.2(2) . . ? C29F Fe2 C28F 41.2(2) . . ? Fe2 C20F H20F 125.8 . . ? C21F C20F Fe2 70.0(3) . . ? C21F C20F H20F 125.5 . . ? C24F C20F Fe2 70.2(3) . . ? C24F C20F H20F 125.5 . . ? C24F C20F C21F 108.9(5) . . ? Fe2 C21F H21F 126.0 . . ? C20F C21F Fe2 69.4(3) . . ? C20F C21F H21F 126.5 . . ? C20F C21F C22F 106.9(5) . . ? C22F C21F Fe2 69.6(3) . . ? C22F C21F H21F 126.5 . . ? Fe2 C22F H22F 126.3 . . ? C21F C22F Fe2 69.5(3) . . ? C21F C22F H22F 126.2 . . ? C23F C22F Fe2 69.5(3) . . ? C23F C22F C21F 107.5(5) . . ? C23F C22F H22F 126.2 . . ? Fe2 C23F H23F 125.7 . . ? C22F C23F Fe2 70.0(3) . . ? C22F C23F H23F 126.2 . . ? C24F C23F Fe2 69.6(3) . . ? C24F C23F C22F 107.7(5) . . ? C24F C23F H23F 126.2 . . ? Fe2 C24F H24F 125.8 . . ? C20F C24F Fe2 70.3(3) . . ? C20F C24F C23F 108.9(5) . . ? C20F C24F H24F 125.5 . . ? C23F C24F Fe2 69.9(3) . . ? C23F C24F H24F 125.5 . . ? Fe2 C25F H25F 127.3 . . ? C26F C25F Fe2 70.0(3) . . ? C26F C25F H25F 125.5 . . ? C26F C25F C27F 109.1(5) . . ? C27F C25F Fe2 68.8(3) . . ? C27F C25F H25F 125.5 . . ? Fe2 C26F H26F 125.2 . . ? C25F C26F Fe2 70.7(3) . . ? C25F C26F H26F 125.6 . . ? C29F C26F Fe2 70.1(3) . . ? C29F C26F C25F 108.8(5) . . ? C29F C26F H26F 125.6 . . ? Fe2 C27F H27F 125.1 . . ? C25F C27F Fe2 70.0(3) . . ? C25F C27F H27F 126.9 . . ? C28F C27F Fe2 69.6(3) . . ? C28F C27F C25F 106.2(5) . . ? C28F C27F H27F 126.9 . . ? Fe2 C28F H28F 126.0 . . ? C27F C28F Fe2 69.5(3) . . ? C27F C28F H28F 126.7 . . ? C27F C28F C29F 106.6(5) . . ? C29F C28F Fe2 69.4(3) . . ? C29F C28F H28F 126.7 . . ? Fe2 C29F H29F 126.2 . . ? C26F C29F Fe2 70.6(3) . . ? C26F C29F C28F 109.3(5) . . ? C26F C29F H29F 125.3 . . ? C28F C29F Fe2 69.4(3) . . ? C28F C29F H29F 125.3 . . ? C30F Fe3 C33F 68.0(2) . . ? C30F Fe3 C34F 40.9(2) . . ? C30F Fe3 C39F 127.0(3) . . ? C31F Fe3 C30F 40.1(2) . . ? C31F Fe3 C33F 68.8(2) . . ? C31F Fe3 C34F 68.4(2) . . ? C31F Fe3 C35F 127.5(3) . . ? C31F Fe3 C39F 107.9(2) . . ? C32F Fe3 C30F 68.2(3) . . ? C32F Fe3 C31F 41.0(2) . . ? C32F Fe3 C33F 41.4(2) . . ? C32F Fe3 C34F 68.5(2) . . ? C32F Fe3 C35F 108.3(3) . . ? C32F Fe3 C36F 127.8(3) . . ? C32F Fe3 C39F 119.1(2) . . ? C34F Fe3 C33F 39.9(2) . . ? C35F Fe3 C30F 164.5(3) . . ? C35F Fe3 C33F 120.2(3) . . ? C35F Fe3 C34F 153.5(3) . . ? C35F Fe3 C39F 40.2(3) . . ? C36F Fe3 C30F 153.1(2) . . ? C36F Fe3 C31F 165.8(3) . . ? C36F Fe3 C33F 108.3(2) . . ? C36F Fe3 C34F 118.9(2) . . ? C36F Fe3 C35F 40.9(2) . . ? C36F Fe3 C39F 68.2(3) . . ? C37F Fe3 C30F 118.8(2) . . ? C37F Fe3 C31F 152.1(3) . . ? C37F Fe3 C32F 165.6(3) . . ? C37F Fe3 C33F 127.0(2) . . ? C37F Fe3 C34F 107.8(2) . . ? C37F Fe3 C35F 68.4(2) . . ? C37F Fe3 C36F 40.7(2) . . ? C37F Fe3 C38F 40.9(2) . . ? C37F Fe3 C39F 68.1(2) . . ? C38F Fe3 C30F 107.7(3) . . ? C38F Fe3 C31F 118.0(3) . . ? C38F Fe3 C32F 152.3(2) . . ? C38F Fe3 C33F 164.7(2) . . ? C38F Fe3 C34F 127.4(3) . . ? C38F Fe3 C35F 68.0(3) . . ? C38F Fe3 C36F 68.5(3) . . ? C38F Fe3 C39F 40.1(2) . . ? C39F Fe3 C33F 154.1(3) . . ? C39F Fe3 C34F 164.8(3) . . ? Fe3 C30F H30F 126.3 . . ? C31F C30F Fe3 69.9(3) . . ? C31F C30F H30F 125.7 . . ? C31F C30F C34F 108.6(6) . . ? C34F C30F Fe3 69.7(3) . . ? C34F C30F H30F 125.7 . . ? Fe3 C31F H31F 126.3 . . ? C30F C31F Fe3 70.1(3) . . ? C30F C31F H31F 126.0 . . ? C30F C31F C32F 107.9(5) . . ? C32F C31F Fe3 69.2(3) . . ? C32F C31F H31F 126.0 . . ? Fe3 C32F H32F 125.6 . . ? C31F C32F Fe3 69.8(3) . . ? C31F C32F H32F 126.3 . . ? C31F C32F C33F 107.3(5) . . ? C33F C32F Fe3 69.9(3) . . ? C33F C32F H32F 126.3 . . ? Fe3 C33F H33F 126.8 . . ? C32F C33F Fe3 68.7(3) . . ? C32F C33F H33F 126.0 . . ? C34F C33F Fe3 70.1(3) . . ? C34F C33F C32F 107.9(6) . . ? C34F C33F H33F 126.0 . . ? Fe3 C34F H34F 126.1 . . ? C30F C34F Fe3 69.4(3) . . ? C30F C34F H34F 125.9 . . ? C33F C34F Fe3 70.1(3) . . ? C33F C34F C30F 108.2(5) . . ? C33F C34F H34F 125.9 . . ? Fe3 C35F H35F 126.2 . . ? C36F C35F Fe3 69.4(3) . . ? C36F C35F H35F 126.0 . . ? C39F C35F Fe3 70.0(4) . . ? C39F C35F H35F 126.0 . . ? C39F C35F C36F 108.0(6) . . ? Fe3 C36F H36F 126.5 . . ? C35F C36F Fe3 69.7(3) . . ? C35F C36F H36F 126.4 . . ? C37F C36F Fe3 68.9(3) . . ? C37F C36F C35F 107.1(6) . . ? C37F C36F H36F 126.4 . . ? Fe3 C37F H37F 125.5 . . ? C36F C37F Fe3 70.4(3) . . ? C36F C37F H37F 125.9 . . ? C36F C37F C38F 108.2(5) . . ? C38F C37F Fe3 69.8(3) . . ? C38F C37F H37F 125.9 . . ? Fe3 C38F H38F 125.6 . . ? C37F C38F Fe3 69.3(3) . . ? C37F C38F H38F 125.9 . . ? C39F C38F Fe3 70.7(3) . . ? C39F C38F C37F 108.2(6) . . ? C39F C38F H38F 125.9 . . ? Fe3 C39F H39F 126.8 . . ? C35F C39F Fe3 69.8(3) . . ? C35F C39F H39F 125.8 . . ? C38F C39F Fe3 69.2(3) . . ? C38F C39F C35F 108.5(6) . . ? C38F C39F H39F 125.8 . . ? C41F C40F H40A 127.9 . . ? C44F C40F H40A 127.9 . . ? C44F C40F C41F 104.3(16) . . ? C40F C41F H41A 126.2 . . ? C42F C41F C40F 107.5(17) . . ? C42F C41F H41A 126.2 . . ? C41F C42F H42A 125.3 . . ? C41F C42F C43F 109.4(16) . . ? C43F C42F H42A 125.3 . . ? C42F C43F H43A 125.6 . . ? C44F C43F C42F 108.9(15) . . ? C44F C43F H43A 125.6 . . ? C40F C44F H44A 125.1 . . ? C43F C44F C40F 109.9(15) . . ? C43F C44F H44A 125.1 . . ? C46F C45F H45A 122.6 . . ? C46F C45F C49F 115(2) . . ? C49F C45F H45A 122.6 . . ? C45F C46F H46A 128.8 . . ? C45F C46F C47F 102(2) . . ? C47F C46F H46A 128.8 . . ? C46F C47F H47A 123.5 . . ? C46F C47F C48F 113(2) . . ? C48F C47F H47A 123.5 . . ? C47F C48F H48A 127.1 . . ? C47F C48F C49F 105.8(19) . . ? C49F C48F H48A 127.1 . . ? C45F C49F C48F 103.7(19) . . ? C45F C49F H49A 128.2 . . ? C48F C49F H49A 128.2 . . ? C51F C50F H50A 125.5 . . ? C51F C50F C54F 108.9(8) . . ? C54F C50F H50A 125.5 . . ? C50F C51F H51A 126.4 . . ? C50F C51F C52F 107.1(8) . . ? C52F C51F H51A 126.4 . . ? C51F C52F H52A 125.7 . . ? C53F C52F C51F 108.6(7) . . ? C53F C52F H52A 125.7 . . ? C52F C53F H53A 126.1 . . ? C54F C53F C52F 107.7(7) . . ? C54F C53F H53A 126.1 . . ? C50F C54F H54A 126.2 . . ? C53F C54F C50F 107.6(7) . . ? C53F C54F H54A 126.2 . . ? C56F C55F H55A 127.8 . . ? C59F C55F H55A 127.8 . . ? C59F C55F C56F 104.4(10) . . ? C55F C56F H56A 125.1 . . ? C57F C56F C55F 109.9(9) . . ? C57F C56F H56A 125.1 . . ? C56F C57F H57A 127.4 . . ? C58F C57F C56F 105.2(10) . . ? C58F C57F H57A 127.4 . . ? C57F C58F H58A 124.7 . . ? C57F C58F C59F 110.7(9) . . ? C59F C58F H58A 124.7 . . ? C55F C59F H59A 125.1 . . ? C58F C59F C55F 109.8(10) . . ? C58F C59F H59A 125.1 . . ? C1D N1D C2D 120.4(4) . . ? C1D N1D C3D 122.1(4) . . ? C2D N1D C3D 117.4(4) . . ? N1D C1D H1D 117.7 . . ? O1D C1D N1D 124.5(4) . . ? O1D C1D H1D 117.7 . . ? N1D C2D H2D1 109.5 . . ? N1D C2D H2D2 109.5 . . ? N1D C2D H2D3 109.5 . . ? H2D1 C2D H2D2 109.5 . . ? H2D1 C2D H2D3 109.5 . . ? H2D2 C2D H2D3 109.5 . . ? N1D C3D H3D1 109.5 . . ? N1D C3D H3D2 109.5 . . ? N1D C3D H3D3 109.5 . . ? H3D1 C3D H3D2 109.5 . . ? H3D1 C3D H3D3 109.5 . . ? H3D2 C3D H3D3 109.5 . . ? C1D O1D Zn4 120.9(3) . . ? H11A C11 H11B 107.9 . . ? N11 C11 H11A 109.3 . . ? N11 C11 H11B 109.3 . . ? N12 C11 H11A 109.3 . . ? N12 C11 H11B 109.3 . . ? N12 C11 N11 111.8(3) . . ? H12A C12 H12B 107.9 . . ? N12 C12 H12A 109.3 . . ? N12 C12 H12B 109.3 . . ? N12 C12 N14 111.8(3) . . ? N14 C12 H12A 109.3 . . ? N14 C12 H12B 109.3 . . ? H13A C13 H13B 107.9 . . ? N13 C13 H13A 109.2 . . ? N13 C13 H13B 109.2 . . ? N13 C13 N14 112.1(3) . . ? N14 C13 H13A 109.2 . . ? N14 C13 H13B 109.2 . . ? H14A C14 H14B 107.9 . . ? N12 C14 H14A 109.1 . . ? N12 C14 H14B 109.1 . . ? N13 C14 H14A 109.1 . . ? N13 C14 H14B 109.1 . . ? N13 C14 N12 112.3(3) . . ? H15A C15 H15B 107.9 . . ? N11 C15 H15A 109.2 . . ? N11 C15 H15B 109.2 . . ? N13 C15 H15A 109.2 . . ? N13 C15 H15B 109.2 . . ? N13 C15 N11 111.9(3) . . ? H16A C16 H16B 108.0 . . ? N11 C16 H16A 109.4 . . ? N11 C16 H16B 109.4 . . ? N14 C16 H16A 109.4 . . ? N14 C16 H16B 109.4 . . ? N14 C16 N11 111.1(3) . . ? C11 N11 Zn2 109.4(2) . . ? C11 N11 C15 107.7(3) . . ? C15 N11 Zn2 113.6(2) . . ? C16 N11 Zn2 109.7(2) . . ? C16 N11 C11 108.3(3) . . ? C16 N11 C15 107.9(3) . . ? C11 N12 C14 108.4(3) . . ? C12 N12 C11 109.3(3) . . ? C12 N12 C14 108.0(3) . . ? C13 N13 C14 108.6(3) . . ? C15 N13 C13 108.4(3) . . ? C15 N13 C14 108.4(3) . . ? C12 N14 Zn3 111.9(2) . 4_465 ? C13 N14 Zn3 110.7(2) . 4_465 ? C13 N14 C12 107.9(3) . . ? C16 N14 Zn3 109.9(2) . 4_465 ? C16 N14 C12 109.0(3) . . ? C16 N14 C13 107.2(3) . . ? H21A C21 H21B 108.1 . . ? N21 C21 H21A 109.5 . . ? N21 C21 H21B 109.5 . . ? N23 C21 H21A 109.5 . . ? N23 C21 H21B 109.5 . . ? N23 C21 N21 110.8(3) . . ? H22A C22 H22B 107.9 . . ? N21 C22 H22A 109.2 . . ? N21 C22 H22B 109.2 . . ? N22 C22 H22A 109.2 . . ? N22 C22 H22B 109.2 . . ? N22 C22 N21 112.2(3) . . ? H23A C23 H23B 107.9 . . ? N21 C23 H23A 109.3 . . ? N21 C23 H23B 109.3 . . ? N24 C23 H23A 109.3 . . ? N24 C23 H23B 109.3 . . ? N24 C23 N21 111.8(3) . . ? H24A C24 H24B 108.0 . . ? N22 C24 H24A 109.3 . . ? N22 C24 H24B 109.3 . . ? N23 C24 H24A 109.3 . . ? N23 C24 H24B 109.3 . . ? N23 C24 N22 111.6(3) . . ? H25A C25 H25B 107.8 . . ? N23 C25 H25A 109.0 . . ? N23 C25 H25B 109.0 . . ? N23 C25 N24 112.8(3) . . ? N24 C25 H25A 109.0 . . ? N24 C25 H25B 109.0 . . ? H26A C26 H26B 108.0 . . ? N22 C26 H26A 109.3 . . ? N22 C26 H26B 109.3 . . ? N24 C26 H26A 109.3 . . ? N24 C26 H26B 109.3 . . ? N24 C26 N22 111.6(3) . . ? C21 N21 Zn1 115.4(2) . . ? C21 N21 C23 107.9(3) . . ? C22 N21 Zn1 110.2(2) . . ? C22 N21 C21 108.1(3) . . ? C22 N21 C23 108.1(3) . . ? C23 N21 Zn1 106.9(2) . . ? C22 N22 Zn4 111.5(2) . . ? C22 N22 C24 108.0(3) . . ? C22 N22 C26 107.4(3) . . ? C24 N22 Zn4 109.6(2) . . ? C24 N22 C26 107.6(3) . . ? C26 N22 Zn4 112.6(2) . . ? C24 N23 C21 109.3(3) . . ? C25 N23 C21 108.6(3) . . ? C25 N23 C24 108.6(3) . . ? C23 N24 C25 108.8(3) . . ? C23 N24 C26 108.5(3) . . ? C25 N24 C26 108.6(3) . . ? O101 C101 C102 117.2(4) . . ? O101 C101 O102 124.7(4) . . ? O102 C101 C102 118.1(3) . . ? C103 C102 C101 119.7(4) . . ? C103 C102 C109 120.1(4) . . ? C109 C102 C101 120.0(4) . . ? C102 C103 H103 119.7 . . ? C102 C103 C104 120.5(4) . . ? C104 C103 H103 119.7 . . ? C105 C104 C103 121.7(4) . . ? C105 C104 C112 119.3(4) . . ? C112 C104 C103 119.0(4) . . ? C104 C105 H105 119.8 . . ? C106 C105 C104 120.3(4) . . ? C106 C105 H105 119.8 . . ? C105 C106 H106 119.5 . . ? C105 C106 C110 121.0(4) . . ? C110 C106 H106 119.5 . . ? C110 C107 H107 119.4 . . ? C110 C107 C112 121.3(4) . . ? C112 C107 H107 119.4 . . ? C109 C108 H108 119.6 . . ? C109 C108 C112 120.8(4) . . ? C112 C108 H108 119.6 . . ? C102 C109 H109 119.6 . . ? C108 C109 C102 120.8(4) . . ? C108 C109 H109 119.6 . . ? C106 C110 C111 120.5(4) . . ? C107 C110 C106 119.7(4) . . ? C107 C110 C111 119.7(4) . . ? C110 C111 Zn3 161.6(3) . 3_455 ? O103 C111 Zn3 47.67(18) . 3_455 ? O103 C111 C110 115.8(4) . . ? O104 C111 Zn3 75.8(2) . 3_455 ? O104 C111 C110 121.1(4) . . ? O104 C111 O103 123.0(4) . . ? C104 C112 C107 118.3(4) . . ? C108 C112 C104 118.7(4) . . ? C108 C112 C107 123.0(4) . . ? C101 O101 Zn1 124.1(3) . . ? C101 O102 Zn2 128.9(3) . . ? C111 O103 Zn3 103.6(3) . 3_455 ? O201 C201 C202 116.2(4) . . ? O202 C201 C202 118.2(4) . . ? O202 C201 O201 125.5(4) . . ? C203 C202 C201 120.2(4) . . ? C203 C202 C207 118.9(4) . . ? C207 C202 C201 120.8(4) . . ? C202 C203 H203 119.3 . . ? C202 C203 C204 121.3(4) . . ? C204 C203 H203 119.3 . . ? C203 C204 C205 119.4(4) . . ? C203 C204 C208 121.2(4) . . ? C208 C204 C205 119.4(4) . . ? C204 C205 C206 118.1(4) . . ? C204 C205 C210 118.6(4) . . ? C210 C205 C206 123.2(4) . . ? C205 C206 H206 119.4 . . ? C207 C206 C205 121.3(4) . . ? C207 C206 H206 119.4 . . ? C202 C207 H207 119.5 . . ? C206 C207 C202 120.9(4) . . ? C206 C207 H207 119.5 . . ? C204 C208 H208 119.8 . . ? C209 C208 C204 120.4(4) . . ? C209 C208 H208 119.8 . . ? C208 C209 H209 119.8 . . ? C208 C209 C211 120.5(4) . . ? C211 C209 H209 119.8 . . ? C205 C210 H210 119.8 . . ? C211 C210 C205 120.3(4) . . ? C211 C210 H210 119.8 . . ? C209 C211 C212 119.5(4) . . ? C210 C211 C209 120.7(4) . . ? C210 C211 C212 119.7(4) . . ? C211 C212 Zn4 156.9(3) . 2_565 ? O203 C212 Zn4 74.2(3) . 2_565 ? O203 C212 C211 119.7(5) . . ? O203 C212 O204 122.5(4) . . ? O204 C212 Zn4 50.8(2) . 2_565 ? O204 C212 C211 117.7(4) . . ? C201 O201 Zn1 131.6(3) . . ? C201 O202 Zn2 120.2(3) . . ? C212 O204 Zn4 100.4(3) . 2_565 ? O301 C301 C302 115.3(4) . . ? O301 C301 O302 126.7(4) . . ? O302 C301 C302 118.0(4) . . ? C303 C302 C301 120.8(4) . . ? C303 C302 C309 119.7(4) . . ? C309 C302 C301 119.5(4) . . ? C302 C303 H303 119.6 . . ? C302 C303 C304 120.7(4) . . ? C304 C303 H303 119.6 . . ? C303 C304 C305 121.7(4) . . ? C303 C304 C307 119.4(3) . . ? C307 C304 C305 118.9(3) . . ? C304 C305 H305 120.0 . . ? C312 C305 C304 120.1(4) . . ? C312 C305 H305 120.0 . . ? C307 C306 H306 119.6 . . ? C310 C306 H306 119.6 . . ? C310 C306 C307 120.9(4) . . ? C304 C307 C306 119.1(3) . . ? C308 C307 C304 118.9(3) . . ? C308 C307 C306 122.0(4) . . ? C307 C308 H308 119.9 . . ? C309 C308 C307 120.3(4) . . ? C309 C308 H308 119.9 . . ? C302 C309 H309 119.6 . . ? C308 C309 C302 120.9(4) . . ? C308 C309 H309 119.6 . . ? C306 C310 C311 120.5(4) . . ? C306 C310 C312 119.6(4) . . ? C312 C310 C311 119.9(4) . . ? O303 C311 C310 116.9(4) . . ? O304 C311 C310 119.3(4) . . ? O304 C311 O303 123.8(4) . . ? C305 C312 C310 121.4(4) . . ? C305 C312 H312 119.3 . . ? C310 C312 H312 119.3 . . ? C301 O301 Zn1 127.6(3) . . ? C301 O302 Zn2 123.8(3) . . ? C311 O303 Zn2 129.9(3) . 4_464 ? C311 O304 Zn1 124.6(3) . 4_464 ? C403 C401 C402 119.4(3) . . ? C409 C401 C402 120.4(4) . . ? C409 C401 C403 120.2(4) . . ? O403 C402 C401 117.3(4) . . ? O403 C402 O404 124.4(4) . . ? O404 C402 C401 118.3(3) . . ? C401 C403 H403 119.8 . . ? C404 C403 C401 120.3(4) . . ? C404 C403 H403 119.8 . . ? C403 C404 H404 119.8 . . ? C403 C404 C407 120.4(4) . . ? C407 C404 H404 119.8 . . ? C407 C405 H405 119.4 . . ? C411 C405 H405 119.4 . . ? C411 C405 C407 121.2(4) . . ? O401 C406 C411 118.1(3) . . ? O402 C406 C411 116.9(3) . . ? O402 C406 O401 125.0(4) . . ? C404 C407 C405 122.0(4) . . ? C404 C407 C408 119.8(3) . . ? C405 C407 C408 118.2(3) . . ? C409 C408 C407 118.2(3) . . ? C409 C408 C410 122.4(4) . . ? C410 C408 C407 119.3(3) . . ? C401 C409 C408 120.9(4) . . ? C401 C409 H409 119.5 . . ? C408 C409 H409 119.5 . . ? C408 C410 H410 119.7 . . ? C412 C410 C408 120.7(4) . . ? C412 C410 H410 119.7 . . ? C405 C411 C406 119.5(4) . . ? C405 C411 C412 119.8(4) . . ? C412 C411 C406 120.7(3) . . ? C410 C412 C411 120.8(4) . . ? C410 C412 H412 119.6 . . ? C411 C412 H412 119.6 . . ? C406 O401 Zn4 136.2(2) . . ? C406 O402 Zn3 123.0(3) . . ? C402 O403 Zn4 122.6(3) . 1_554 ? C402 O404 Zn3 135.9(2) . 1_554 ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.811 _refine_diff_density_min -0.850 _refine_diff_density_rms 0.073