# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'Chao Qin' 'Xinlong Wang' _publ_contact_author_name 'Qin, Chao' _publ_contact_author_email qinc703@hotmail.com data_www _database_code_depnum_ccdc_archive 'CCDC 774745' #TrackingRef '- CCDC-774745.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H56 N18 O30 Zn7' _chemical_formula_weight 1774.66 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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.781(2) _cell_length_b 11.905(2) _cell_length_c 15.220(3) _cell_angle_alpha 96.50(3) _cell_angle_beta 99.07(3) _cell_angle_gamma 112.41(3) _cell_volume 1588.6(6) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 12474 _cell_measurement_theta_min 3.19 _cell_measurement_theta_max 25.00 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.855 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 896 _exptl_absorpt_coefficient_mu 2.700 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6702 _exptl_absorpt_correction_T_max 0.7202 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 APEX CCD area-detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12474 _diffrn_reflns_av_R_equivalents 0.0324 _diffrn_reflns_av_sigmaI/netI 0.0423 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.19 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5549 _reflns_number_gt 4781 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1997)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^)+(0.0655P)^2^+3.0476P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5549 _refine_ls_number_parameters 467 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0481 _refine_ls_R_factor_gt 0.0403 _refine_ls_wR_factor_ref 0.1153 _refine_ls_wR_factor_gt 0.1100 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.008 _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 0.5000 0.5000 0.5000 0.01282(15) Uani 1 2 d S . . Zn2 Zn -0.01127(5) 0.57029(5) 0.29485(3) 0.02077(14) Uani 1 1 d . . . Zn3 Zn 0.10931(5) 0.31173(5) 0.32978(3) 0.02221(14) Uani 1 1 d . . . Zn4 Zn 0.43913(5) 0.60484(5) 0.07046(3) 0.02049(14) Uani 1 1 d . . . C1 C -0.3396(5) 0.1593(4) 0.1939(3) 0.0242(9) Uani 1 1 d . . . C2 C -0.3790(5) 0.0345(4) 0.1629(3) 0.0268(10) Uani 1 1 d . . . H2A H -0.3080 0.0013 0.1764 0.032 Uiso 1 1 calc R . . C3 C -0.5220(5) -0.0409(4) 0.1123(3) 0.0318(10) Uani 1 1 d . . . C4 C -0.6262(6) 0.0103(5) 0.0913(4) 0.0430(13) Uani 1 1 d . . . H4A H -0.7231 -0.0396 0.0575 0.052 Uiso 1 1 calc R . . C5 C -0.5869(6) 0.1342(5) 0.1202(4) 0.0457(14) Uani 1 1 d . . . H5A H -0.6563 0.1682 0.1042 0.055 Uiso 1 1 calc R . . C6 C -0.4449(5) 0.2087(5) 0.1731(3) 0.0320(10) Uani 1 1 d . . . H6A H -0.4203 0.2919 0.1945 0.038 Uiso 1 1 calc R . . C7 C -0.1871(5) 0.2390(4) 0.2521(3) 0.0265(10) Uani 1 1 d . . . C8 C -0.5645(6) -0.1754(5) 0.0834(3) 0.0364(12) Uani 1 1 d . . . C9 C 0.3999(5) 0.1315(4) 0.3719(3) 0.0232(9) Uani 1 1 d . . . C10 C 0.2989(5) 0.0090(4) 0.3546(3) 0.0248(9) Uani 1 1 d . . . H10A H 0.1960 -0.0114 0.3349 0.030 Uiso 1 1 calc R . . C11 C 0.3485(5) -0.0843(4) 0.3659(3) 0.0256(9) Uani 1 1 d . . . C12 C 0.5042(5) -0.0526(5) 0.3922(3) 0.0318(11) Uani 1 1 d . . . H12A H 0.5395 -0.1139 0.3997 0.038 Uiso 1 1 calc R . . C13 C 0.6050(5) 0.0688(5) 0.4070(4) 0.0337(11) Uani 1 1 d . . . H13A H 0.7085 0.0889 0.4228 0.040 Uiso 1 1 calc R . . C14 C 0.5542(5) 0.1621(4) 0.3985(3) 0.0272(10) Uani 1 1 d . . . H14A H 0.6230 0.2444 0.4105 0.033 Uiso 1 1 calc R . . C15 C 0.3425(5) 0.2305(4) 0.3631(3) 0.0248(9) Uani 1 1 d . . . C16 C 0.2384(5) -0.2151(4) 0.3541(3) 0.0260(9) Uani 1 1 d . . . C17 C 0.1931(5) 0.5721(4) 0.1712(3) 0.0273(10) Uani 1 1 d . . . H17A H 0.1725 0.6331 0.1462 0.033 Uiso 1 1 calc R . . C18 C 0.2881(5) 0.4478(5) 0.2024(3) 0.0283(10) Uani 1 1 d . . . H18A H 0.3480 0.4030 0.2037 0.034 Uiso 1 1 calc R . . C19 C 0.0315(5) 0.3701(4) 0.5077(3) 0.0232(9) Uani 1 1 d . . . H19A H -0.0714 0.3216 0.4860 0.028 Uiso 1 1 calc R . . C20 C 0.2392(5) 0.4866(4) 0.5922(3) 0.0245(9) Uani 1 1 d . . . H20A H 0.3126 0.5381 0.6426 0.029 Uiso 1 1 calc R . . C21 C -0.2884(5) 0.5959(5) 0.1877(3) 0.0316(11) Uani 1 1 d . . . H21A H -0.2915 0.6504 0.2354 0.038 Uiso 1 1 calc R . . C22 C -0.2236(5) 0.4766(4) 0.1096(3) 0.0258(10) Uani 1 1 d . . . H22A H -0.1715 0.4305 0.0911 0.031 Uiso 1 1 calc R . . N1 N 0.1834(4) 0.4321(3) 0.2497(2) 0.0232(8) Uani 1 1 d . . . N2 N 0.1212(4) 0.5139(3) 0.2285(2) 0.0228(8) Uani 1 1 d . . . N3 N 0.2999(4) 0.5347(4) 0.1521(2) 0.0246(8) Uani 1 1 d . . . N4 N 0.1332(4) 0.3853(3) 0.4582(2) 0.0238(8) Uani 1 1 d . . . N5 N 0.2701(4) 0.4609(3) 0.5143(2) 0.0230(8) Uani 1 1 d . . . N6 N 0.0925(4) 0.4323(3) 0.5928(2) 0.0222(7) Uani 1 1 d . . . N7 N -0.1839(4) 0.5492(4) 0.1911(2) 0.0247(8) Uani 1 1 d . . . N8 N -0.3450(4) 0.4777(3) 0.0582(2) 0.0222(8) Uani 1 1 d . . . N9 N -0.3879(4) 0.5557(4) 0.1084(2) 0.0271(8) Uani 1 1 d . . . O1 O -0.1538(4) 0.3488(3) 0.2818(2) 0.0361(8) Uani 1 1 d . . . O2 O -0.0940(4) 0.1880(3) 0.2696(2) 0.0356(8) Uani 1 1 d . . . O3 O -0.4631(4) -0.2159(3) 0.1057(3) 0.0440(9) Uani 1 1 d . . . O4 O -0.6941(4) -0.2454(3) 0.0426(3) 0.0463(9) Uani 1 1 d . . . O5 O 0.4291(3) 0.3418(3) 0.3852(2) 0.0316(7) Uani 1 1 d . . . O6 O 0.2015(4) 0.1930(3) 0.3313(3) 0.0370(8) Uani 1 1 d . . . O7 O 0.1070(3) -0.2449(3) 0.3042(2) 0.0316(7) Uani 1 1 d . . . O8 O 0.2724(4) -0.2904(3) 0.3921(2) 0.0360(8) Uani 1 1 d . . . O1W O 0.5046(4) 0.3795(3) 0.5926(2) 0.0354(8) Uani 1 1 d . . . H1 H 0.5775 0.3598 0.5891 0.035 Uiso 1 1 d R . . H2 H 0.4287 0.3147 0.5916 0.035 Uiso 1 1 d R . . OW1 O 0.9984(8) 0.7293(9) 0.9881(7) 0.158(4) Uani 1 1 d . . . OW2 O 0.9696(11) 0.9066(11) 0.8850(7) 0.161(4) Uani 1 1 d . . . OW3 O 0.9957(11) 0.8475(11) 0.1537(9) 0.183(5) Uani 1 1 d . . . OW4 O 0.7687(6) 0.8112(6) 0.4113(6) 0.100(2) Uani 1 1 d . . . OW5 O 0.8992(13) 0.9774(11) 0.3420(10) 0.081(3) Uani 0.50 1 d PU A 1 OW6 O 0.9654(14) 1.0030(13) 0.4412(9) 0.095(4) Uani 0.50 1 d P . 1 OW5' O 0.828(3) 0.9009(16) 0.3051(12) 0.196(12) Uani 0.50 1 d P B 2 OW6' O 0.8739(18) 0.8937(18) 0.4637(12) 0.119(5) Uani 0.50 1 d P B 2 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 0.0092(3) 0.0108(3) 0.0194(3) 0.0045(2) 0.0055(2) 0.0036(2) Zn2 0.0190(2) 0.0262(3) 0.0189(3) 0.0019(2) 0.00391(19) 0.0119(2) Zn3 0.0258(3) 0.0216(3) 0.0203(3) 0.0036(2) 0.0036(2) 0.0116(2) Zn4 0.0200(2) 0.0240(3) 0.0183(3) 0.0006(2) 0.00321(19) 0.0112(2) C1 0.027(2) 0.024(2) 0.022(2) 0.0064(18) 0.0085(18) 0.0083(19) C2 0.029(2) 0.024(2) 0.027(2) 0.0060(19) 0.0042(19) 0.0109(19) C3 0.036(2) 0.024(3) 0.029(2) 0.001(2) 0.005(2) 0.007(2) C4 0.029(2) 0.037(3) 0.049(3) -0.001(3) -0.004(2) 0.006(2) C5 0.033(3) 0.035(3) 0.067(4) 0.006(3) 0.000(3) 0.016(2) C6 0.031(2) 0.026(3) 0.038(3) 0.004(2) 0.005(2) 0.013(2) C7 0.027(2) 0.024(3) 0.029(2) 0.0056(19) 0.0067(19) 0.0095(19) C8 0.045(3) 0.028(3) 0.028(2) 0.001(2) 0.012(2) 0.006(2) C9 0.026(2) 0.025(2) 0.022(2) 0.0046(18) 0.0049(17) 0.0136(19) C10 0.023(2) 0.025(2) 0.027(2) 0.0056(19) 0.0033(18) 0.0112(18) C11 0.026(2) 0.024(2) 0.027(2) 0.0035(19) 0.0041(18) 0.0109(19) C12 0.029(2) 0.032(3) 0.040(3) 0.009(2) 0.004(2) 0.018(2) C13 0.020(2) 0.035(3) 0.044(3) 0.007(2) 0.004(2) 0.010(2) C14 0.025(2) 0.024(2) 0.030(2) 0.0066(19) 0.0059(19) 0.0072(19) C15 0.024(2) 0.024(3) 0.025(2) 0.0005(18) 0.0038(18) 0.0106(19) C16 0.030(2) 0.023(2) 0.028(2) 0.0028(19) 0.0065(19) 0.0134(19) C17 0.031(2) 0.032(3) 0.032(2) 0.016(2) 0.015(2) 0.020(2) C18 0.029(2) 0.036(3) 0.029(2) 0.008(2) 0.010(2) 0.022(2) C19 0.0192(19) 0.027(2) 0.021(2) 0.0008(18) 0.0012(17) 0.0094(18) C20 0.024(2) 0.024(2) 0.021(2) 0.0022(18) 0.0033(17) 0.0070(18) C21 0.030(2) 0.041(3) 0.024(2) -0.006(2) -0.0016(19) 0.021(2) C22 0.026(2) 0.030(3) 0.023(2) 0.0001(19) 0.0030(19) 0.016(2) N1 0.0248(18) 0.023(2) 0.0239(18) 0.0030(15) 0.0049(15) 0.0129(15) N2 0.0235(17) 0.026(2) 0.0260(19) 0.0064(16) 0.0077(15) 0.0161(16) N3 0.0255(18) 0.032(2) 0.0231(18) 0.0071(16) 0.0082(15) 0.0167(16) N4 0.0234(17) 0.026(2) 0.0198(18) 0.0001(15) 0.0026(15) 0.0102(15) N5 0.0220(17) 0.021(2) 0.0231(18) 0.0011(15) 0.0056(15) 0.0068(15) N6 0.0239(17) 0.0210(19) 0.0218(18) 0.0006(15) 0.0054(15) 0.0101(15) N7 0.0231(17) 0.028(2) 0.0229(18) 0.0025(16) 0.0009(15) 0.0132(16) N8 0.0216(17) 0.025(2) 0.0187(17) -0.0006(15) 0.0019(15) 0.0096(15) N9 0.0247(18) 0.038(2) 0.0220(19) -0.0011(17) 0.0023(15) 0.0188(17) O1 0.0315(17) 0.026(2) 0.043(2) -0.0050(16) 0.0059(15) 0.0070(14) O2 0.0254(16) 0.0277(19) 0.048(2) 0.0039(16) -0.0041(15) 0.0107(14) O3 0.045(2) 0.0213(19) 0.059(2) -0.0003(17) 0.0106(19) 0.0082(16) O4 0.048(2) 0.028(2) 0.041(2) -0.0046(16) 0.0055(17) -0.0035(17) O5 0.0298(16) 0.0180(17) 0.0425(19) 0.0017(14) 0.0055(15) 0.0069(14) O6 0.0275(17) 0.0235(18) 0.061(2) 0.0035(16) 0.0024(16) 0.0147(14) O7 0.0236(16) 0.0225(17) 0.045(2) 0.0012(15) -0.0011(15) 0.0099(13) O8 0.0378(18) 0.0252(18) 0.044(2) 0.0111(16) 0.0022(16) 0.0135(15) O1W 0.0282(16) 0.033(2) 0.046(2) 0.0124(16) 0.0060(15) 0.0139(15) OW1 0.082(5) 0.131(7) 0.198(9) -0.024(6) -0.026(5) 0.015(5) OW2 0.143(7) 0.208(11) 0.147(8) 0.035(7) 0.050(6) 0.082(8) OW3 0.150(8) 0.174(10) 0.244(12) 0.124(10) 0.056(8) 0.057(7) OW4 0.048(3) 0.057(4) 0.179(7) 0.009(4) 0.015(4) 0.012(3) OW5 0.078(6) 0.052(6) 0.109(7) 0.039(6) 0.023(5) 0.016(5) OW6 0.078(7) 0.088(9) 0.099(9) 0.026(8) 0.018(7) 0.012(7) OW5' 0.25(2) 0.111(12) 0.170(15) -0.116(12) -0.164(16) 0.138(14) OW6' 0.104(11) 0.135(14) 0.136(14) 0.050(12) 0.049(10) 0.052(11) _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 O1W 2.130(3) 2_666 ? Zn1 O1W 2.130(3) . ? Zn1 N5 2.168(3) . ? Zn1 N5 2.168(3) 2_666 ? Zn1 O5 2.226(3) 2_666 ? Zn1 O5 2.226(3) . ? Zn2 N6 1.994(4) 2_566 ? Zn2 N2 2.018(3) . ? Zn2 O7 2.034(3) 1_565 ? Zn2 N7 2.039(3) . ? Zn2 O1 2.435(4) . ? Zn3 O6 1.946(3) . ? Zn3 O2 1.962(3) . ? Zn3 N1 1.986(4) . ? Zn3 N4 1.988(4) . ? Zn4 O3 1.944(4) 1_665 ? Zn4 N8 1.989(4) 2_565 ? Zn4 N3 1.999(4) . ? Zn4 N9 2.014(3) 1_655 ? C1 C2 1.388(6) . ? C1 C6 1.382(6) . ? C1 C7 1.491(6) . ? C2 C3 1.379(7) . ? C2 H2A 0.9300 . ? C3 C4 1.388(7) . ? C3 C8 1.485(7) . ? C4 C5 1.373(8) . ? C4 H4A 0.9300 . ? C5 C6 1.382(7) . ? C5 H5A 0.9300 . ? C6 H6A 0.9300 . ? C7 O1 1.231(6) . ? C7 O2 1.284(5) . ? C8 O4 1.232(6) . ? C8 O3 1.276(6) . ? C9 C10 1.380(6) . ? C9 C14 1.389(6) . ? C9 C15 1.496(6) . ? C10 C11 1.388(6) . ? C10 H10A 0.9300 . ? C11 C12 1.399(6) . ? C11 C16 1.488(6) . ? C12 C13 1.372(7) . ? C12 H12A 0.9300 . ? C13 C14 1.389(7) . ? C13 H13A 0.9300 . ? C14 H14A 0.9300 . ? C15 O5 1.242(5) . ? C15 O6 1.267(5) . ? C16 O8 1.237(5) . ? C16 O7 1.280(5) . ? C17 N2 1.302(6) . ? C17 N3 1.339(5) . ? C17 H17A 0.9300 . ? C18 N1 1.311(6) . ? C18 N3 1.336(6) . ? C18 H18A 0.9300 . ? C19 N4 1.312(5) . ? C19 N6 1.336(5) . ? C19 H19A 0.9300 . ? C20 N5 1.301(6) . ? C20 N6 1.333(6) . ? C20 H20A 0.9300 . ? C21 N7 1.334(6) . ? C21 N9 1.333(6) . ? C21 H21A 0.9300 . ? C22 N8 1.320(5) . ? C22 N7 1.337(6) . ? C22 H22A 0.9300 . ? N1 N2 1.372(5) . ? N4 N5 1.371(5) . ? N6 Zn2 1.994(4) 2_566 ? N8 N9 1.364(5) . ? N8 Zn4 1.989(4) 2_565 ? N9 Zn4 2.014(3) 1_455 ? O3 Zn4 1.944(4) 1_445 ? O7 Zn2 2.034(3) 1_545 ? O1W H1 0.8378 . ? O1W H2 0.8386 . ? OW4 OW6' 1.206(19) . ? OW4 OW5' 2.07(3) . ? OW5 OW6 1.493(17) . ? OW6 OW6 1.83(3) 2_776 ? 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 O1W Zn1 O1W 180.000(1) 2_666 . ? O1W Zn1 N5 93.21(13) 2_666 . ? O1W Zn1 N5 86.79(13) . . ? O1W Zn1 N5 86.79(13) 2_666 2_666 ? O1W Zn1 N5 93.21(13) . 2_666 ? N5 Zn1 N5 180.000(1) . 2_666 ? O1W Zn1 O5 89.47(13) 2_666 2_666 ? O1W Zn1 O5 90.53(13) . 2_666 ? N5 Zn1 O5 86.17(13) . 2_666 ? N5 Zn1 O5 93.83(13) 2_666 2_666 ? O1W Zn1 O5 90.53(13) 2_666 . ? O1W Zn1 O5 89.47(13) . . ? N5 Zn1 O5 93.83(13) . . ? N5 Zn1 O5 86.17(13) 2_666 . ? O5 Zn1 O5 180.0 2_666 . ? N6 Zn2 N2 144.40(14) 2_566 . ? N6 Zn2 O7 101.11(15) 2_566 1_565 ? N2 Zn2 O7 96.96(14) . 1_565 ? N6 Zn2 N7 106.39(14) 2_566 . ? N2 Zn2 N7 101.62(15) . . ? O7 Zn2 N7 96.64(15) 1_565 . ? N6 Zn2 O1 79.39(14) 2_566 . ? N2 Zn2 O1 82.82(13) . . ? O7 Zn2 O1 179.35(13) 1_565 . ? N7 Zn2 O1 82.82(14) . . ? O6 Zn3 O2 94.54(14) . . ? O6 Zn3 N1 113.33(15) . . ? O2 Zn3 N1 109.05(15) . . ? O6 Zn3 N4 106.92(16) . . ? O2 Zn3 N4 115.63(16) . . ? N1 Zn3 N4 115.54(16) . . ? O3 Zn4 N8 121.39(16) 1_665 2_565 ? O3 Zn4 N3 109.98(16) 1_665 . ? N8 Zn4 N3 111.39(15) 2_565 . ? O3 Zn4 N9 102.03(17) 1_665 1_655 ? N8 Zn4 N9 106.59(15) 2_565 1_655 ? N3 Zn4 N9 103.42(15) . 1_655 ? C2 C1 C6 119.4(4) . . ? C2 C1 C7 120.6(4) . . ? C6 C1 C7 119.9(4) . . ? C3 C2 C1 120.9(4) . . ? C3 C2 H2A 119.5 . . ? C1 C2 H2A 119.5 . . ? C2 C3 C4 118.9(5) . . ? C2 C3 C8 120.2(4) . . ? C4 C3 C8 120.8(4) . . ? C5 C4 C3 120.4(5) . . ? C5 C4 H4A 119.8 . . ? C3 C4 H4A 119.8 . . ? C4 C5 C6 120.5(5) . . ? C4 C5 H5A 119.8 . . ? C6 C5 H5A 119.8 . . ? C5 C6 C1 119.8(5) . . ? C5 C6 H6A 120.1 . . ? C1 C6 H6A 120.1 . . ? O1 C7 O2 122.2(4) . . ? O1 C7 C1 120.6(4) . . ? O2 C7 C1 117.2(4) . . ? O4 C8 O3 121.5(5) . . ? O4 C8 C3 121.2(5) . . ? O3 C8 C3 117.3(4) . . ? C10 C9 C14 119.7(4) . . ? C10 C9 C15 119.9(4) . . ? C14 C9 C15 120.4(4) . . ? C9 C10 C11 121.1(4) . . ? C9 C10 H10A 119.5 . . ? C11 C10 H10A 119.5 . . ? C10 C11 C12 118.7(4) . . ? C10 C11 C16 120.9(4) . . ? C12 C11 C16 120.4(4) . . ? C13 C12 C11 120.2(4) . . ? C13 C12 H12A 119.9 . . ? C11 C12 H12A 119.9 . . ? C12 C13 C14 120.7(4) . . ? C12 C13 H13A 119.7 . . ? C14 C13 H13A 119.7 . . ? C9 C14 C13 119.5(4) . . ? C9 C14 H14A 120.2 . . ? C13 C14 H14A 120.2 . . ? O5 C15 O6 122.9(4) . . ? O5 C15 C9 121.4(4) . . ? O6 C15 C9 115.7(4) . . ? O8 C16 O7 122.0(4) . . ? O8 C16 C11 121.2(4) . . ? O7 C16 C11 116.7(4) . . ? N2 C17 N3 112.9(4) . . ? N2 C17 H17A 123.5 . . ? N3 C17 H17A 123.5 . . ? N1 C18 N3 113.1(4) . . ? N1 C18 H18A 123.4 . . ? N3 C18 H18A 123.4 . . ? N4 C19 N6 112.4(4) . . ? N4 C19 H19A 123.8 . . ? N6 C19 H19A 123.8 . . ? N5 C20 N6 113.7(4) . . ? N5 C20 H20A 123.2 . . ? N6 C20 H20A 123.2 . . ? N7 C21 N9 112.6(4) . . ? N7 C21 H21A 123.7 . . ? N9 C21 H21A 123.7 . . ? N8 C22 N7 112.5(4) . . ? N8 C22 H22A 123.7 . . ? N7 C22 H22A 123.7 . . ? C18 N1 N2 105.4(3) . . ? C18 N1 Zn3 130.7(3) . . ? N2 N1 Zn3 123.8(3) . . ? C17 N2 N1 106.3(3) . . ? C17 N2 Zn2 124.0(3) . . ? N1 N2 Zn2 127.8(3) . . ? C18 N3 C17 102.3(3) . . ? C18 N3 Zn4 132.4(3) . . ? C17 N3 Zn4 125.2(3) . . ? C19 N4 N5 106.2(3) . . ? C19 N4 Zn3 130.0(3) . . ? N5 N4 Zn3 123.8(3) . . ? C20 N5 N4 105.3(3) . . ? C20 N5 Zn1 121.9(3) . . ? N4 N5 Zn1 131.1(3) . . ? C19 N6 C20 102.4(4) . . ? C19 N6 Zn2 132.9(3) . 2_566 ? C20 N6 Zn2 123.8(3) . 2_566 ? C21 N7 C22 103.1(4) . . ? C21 N7 Zn2 130.3(3) . . ? C22 N7 Zn2 126.5(3) . . ? C22 N8 N9 106.4(3) . . ? C22 N8 Zn4 127.8(3) . 2_565 ? N9 N8 Zn4 125.6(3) . 2_565 ? C21 N9 N8 105.4(3) . . ? C21 N9 Zn4 126.8(3) . 1_455 ? N8 N9 Zn4 127.7(3) . 1_455 ? C7 O1 Zn2 154.1(3) . . ? C7 O2 Zn3 111.2(3) . . ? C8 O3 Zn4 106.8(3) . 1_445 ? C15 O5 Zn1 139.7(3) . . ? C15 O6 Zn3 119.5(3) . . ? C16 O7 Zn2 107.4(3) . 1_545 ? Zn1 O1W H1 108.2 . . ? Zn1 O1W H2 121.9 . . ? H1 O1W H2 107.8 . . ? OW6' OW4 OW5' 90.2(9) . . ? OW5 OW6 OW6 167.2(15) . 2_776 ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.523 _refine_diff_density_min -0.683 _refine_diff_density_rms 0.108