# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_contact_author_name 'Jian-Fang Ma' _publ_contact_author_address ; Department of Chemistry Northeast Normal University Changchun 130024 P.R.China ; _publ_contact_author_email jianfangma@yahoo.com.cn _publ_contact_author_fax +86-431-85098620 _publ_contact_author_phone +86-431-85098620 loop_ _publ_author_name 'Peng Du' 'Jian-Fang Ma' #============================================================================= data_Compound-1 _database_code_depnum_ccdc_archive 'CCDC 898014' #TrackingRef 'crystals.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H31.5 O19.5 Zn4' _chemical_formula_sum 'C44 H31.5 O19.5 Zn4' _chemical_formula_weight 1133.85 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 10.155(5) _cell_length_b 14.998(5) _cell_length_c 15.195(5) _cell_angle_alpha 101.232(5) _cell_angle_beta 98.832(5) _cell_angle_gamma 102.174(5) _cell_volume 2172.7(15) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3564 _cell_measurement_theta_min 2.8155 _cell_measurement_theta_max 29.2537 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.727 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1136 _exptl_absorpt_coefficient_mu 2.264 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.94014 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlis (Oxford Diffraction, 2006) ; _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 'Oxford Diffraction Gemini R Ultra' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean 10.2375 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16746 _diffrn_reflns_av_R_equivalents 0.0385 _diffrn_reflns_av_sigmaI/netI 0.0700 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.82 _diffrn_reflns_theta_max 25.02 _reflns_number_total 7615 _reflns_number_gt 5335 _reflns_threshold_expression >2\s(I) _computing_data_collection 'CrysAlis (Oxford Diffraction, 2006)' _computing_cell_refinement CrysAlis _computing_data_reduction CrysAlis _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+2.4231P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7615 _refine_ls_number_parameters 636 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.0823 _refine_ls_R_factor_gt 0.0502 _refine_ls_wR_factor_ref 0.1292 _refine_ls_wR_factor_gt 0.1146 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.071 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.86712(6) 0.22772(4) 0.52450(5) 0.03047(19) Uani 1 1 d . . . Zn2 Zn 0.93296(7) 0.17422(5) 0.71662(5) 0.0379(2) Uani 1 1 d . . . Zn3 Zn 0.61685(6) 0.06615(4) 0.58150(4) 0.02634(17) Uani 1 1 d . . . Zn4 Zn 0.61760(7) 0.08975(5) 0.35125(5) 0.0422(2) Uani 1 1 d . . . C1 C 0.5185(5) 0.7113(3) 0.5218(4) 0.0251(12) Uani 1 1 d . . . C2 C 0.6420(5) 0.7332(4) 0.4929(4) 0.0280(13) Uani 1 1 d . . . H2 H 0.6533 0.7754 0.4556 0.034 Uiso 1 1 calc R . . C3 C 0.7478(5) 0.6938(3) 0.5182(4) 0.0272(13) Uani 1 1 d . . . C4 C 0.7294(5) 0.6287(4) 0.5710(4) 0.0317(13) Uani 1 1 d . . . H4 H 0.8005 0.6015 0.5884 0.038 Uiso 1 1 calc R . . C5 C 0.6048(6) 0.6039(4) 0.5983(4) 0.0333(14) Uani 1 1 d . . . C6 C 0.4996(5) 0.6462(4) 0.5750(4) 0.0304(13) Uani 1 1 d . . . H6 H 0.4173 0.6309 0.5948 0.036 Uiso 1 1 calc R . . C7 C 0.4158(5) 0.7655(3) 0.4980(4) 0.0264(12) Uani 1 1 d . . . C8 C 0.8821(6) 0.7251(4) 0.4910(4) 0.0310(13) Uani 1 1 d . . . C9 C 0.4759(6) 0.4990(4) 0.6719(4) 0.0349(14) Uani 1 1 d . . . H9A H 0.4065 0.4698 0.6165 0.042 Uiso 1 1 calc R . . H9B H 0.4440 0.5476 0.7085 0.042 Uiso 1 1 calc R . . C10 C 0.4985(6) 0.4268(4) 0.7252(4) 0.0316(13) Uani 1 1 d . . . C11 C 0.6206(6) 0.4009(4) 0.7391(5) 0.0404(16) Uani 1 1 d . . . H11 H 0.6920 0.4259 0.7124 0.048 Uiso 1 1 calc R . . C12 C 0.6376(6) 0.3380(4) 0.7927(5) 0.0436(16) Uani 1 1 d . . . H12 H 0.7214 0.3219 0.8021 0.052 Uiso 1 1 calc R . . C13 C 0.5334(6) 0.2982(4) 0.8327(4) 0.0326(14) Uani 1 1 d . . . C14 C 0.4094(7) 0.3213(4) 0.8146(5) 0.0467(17) Uani 1 1 d . . . H14 H 0.3364 0.2944 0.8389 0.056 Uiso 1 1 calc R . . C15 C 0.3920(6) 0.3841(4) 0.7608(5) 0.0444(16) Uani 1 1 d . . . H15 H 0.3069 0.3978 0.7484 0.053 Uiso 1 1 calc R . . C16 C 0.5575(6) 0.2344(4) 0.8960(4) 0.0379(15) Uani 1 1 d . . . C17 C 0.6344(7) 0.1695(4) 0.8816(5) 0.0472(17) Uani 1 1 d . . . C18 C 0.6596(9) 0.1188(5) 0.9465(5) 0.067(2) Uani 1 1 d . . . H18 H 0.7158 0.0776 0.9374 0.080 Uiso 1 1 calc R . . C19 C 0.6051(10) 0.1271(6) 1.0230(5) 0.073(2) Uani 1 1 d . . . H19 H 0.6218 0.0913 1.0651 0.087 Uiso 1 1 calc R . . C20 C 0.5255(9) 0.1891(5) 1.0369(5) 0.064(2) Uani 1 1 d . . . H20 H 0.4868 0.1953 1.0888 0.076 Uiso 1 1 calc R . . C21 C 0.5017(8) 0.2427(5) 0.9747(5) 0.0524(18) Uani 1 1 d . . . H21 H 0.4476 0.2850 0.9855 0.063 Uiso 1 1 calc R . . C22 C 0.6914(8) 0.1492(4) 0.7958(5) 0.0463(17) Uani 1 1 d . . . C23 C 1.2178(5) 0.1270(3) 1.2864(4) 0.0234(12) Uani 1 1 d . . . C24 C 1.0968(5) 0.1130(3) 1.3192(4) 0.0254(12) Uani 1 1 d . . . H24 H 1.0897 0.0821 1.3663 0.030 Uiso 1 1 calc R . . C25 C 0.9863(5) 0.1443(4) 1.2829(4) 0.0283(13) Uani 1 1 d . . . C26 C 0.9966(6) 0.1914(4) 1.2132(4) 0.0401(15) Uani 1 1 d . . . H26 H 0.9222 0.2114 1.1874 0.048 Uiso 1 1 calc R . . C27 C 1.1193(6) 0.2081(4) 1.1824(4) 0.0377(15) Uani 1 1 d . . . C28 C 1.2287(6) 0.1772(4) 1.2188(4) 0.0320(13) Uani 1 1 d . . . H28 H 1.3107 0.1899 1.1981 0.038 Uiso 1 1 calc R . . C29 C 1.3343(5) 0.0908(3) 1.3256(4) 0.0246(12) Uani 1 1 d . . . C30 C 0.8562(6) 0.1274(4) 1.3188(4) 0.0310(13) Uani 1 1 d . . . C31 C 1.1474(12) 0.3498(6) 1.1370(6) 0.097(4) Uani 1 1 d . . . H31A H 1.2328 0.3787 1.1812 0.116 Uiso 1 1 calc R . . H31B H 1.0722 0.3633 1.1654 0.116 Uiso 1 1 calc R . . C32 C 1.1490(11) 0.3895(5) 1.0532(5) 0.065(2) Uani 1 1 d . . . C33 C 1.0261(9) 0.3770(4) 0.9931(6) 0.063(2) Uani 1 1 d . . . H33 H 0.9453 0.3424 1.0040 0.076 Uiso 1 1 calc R . . C34 C 1.0209(7) 0.4153(4) 0.9166(5) 0.0461(17) Uani 1 1 d . . . H34 H 0.9372 0.4083 0.8779 0.055 Uiso 1 1 calc R . . C35 C 1.1421(7) 0.4641(4) 0.8988(4) 0.0345(14) Uani 1 1 d . . . C36 C 1.2629(7) 0.4755(4) 0.9596(4) 0.0468(16) Uani 1 1 d . . . H36 H 1.3447 0.5090 0.9490 0.056 Uiso 1 1 calc R . . C37 C 1.2656(9) 0.4383(5) 1.0359(5) 0.060(2) Uani 1 1 d . . . H37 H 1.3489 0.4471 1.0757 0.071 Uiso 1 1 calc R . . C38 C 1.1395(6) 0.5070(4) 0.8179(4) 0.0323(13) Uani 1 1 d . . . C39 C 1.0624(6) 0.4617(4) 0.7299(4) 0.0298(13) Uani 1 1 d . . . C40 C 1.0633(7) 0.5094(4) 0.6593(5) 0.0450(16) Uani 1 1 d . . . H40 H 1.0090 0.4803 0.6016 0.054 Uiso 1 1 calc R . . C41 C 1.1449(7) 0.5998(5) 0.6753(5) 0.0540(19) Uani 1 1 d . . . H41 H 1.1474 0.6304 0.6276 0.065 Uiso 1 1 calc R . . C42 C 1.2215(7) 0.6441(4) 0.7605(5) 0.0461(17) Uani 1 1 d . . . H42 H 1.2762 0.7048 0.7711 0.055 Uiso 1 1 calc R . . C43 C 1.2173(6) 0.5986(4) 0.8308(4) 0.0388(15) Uani 1 1 d . . . H43 H 1.2681 0.6301 0.8889 0.047 Uiso 1 1 calc R . . C44 C 0.9868(6) 0.3602(4) 0.7021(4) 0.0328(14) Uani 1 1 d . . . O1 O 0.4321(4) 0.8112(3) 0.4393(3) 0.0348(10) Uani 1 1 d . . . O2 O 0.3175(4) 0.7655(3) 0.5429(3) 0.0329(9) Uani 1 1 d . . . O3 O 0.9838(4) 0.6966(3) 0.5229(3) 0.0404(10) Uani 1 1 d . . . O4 O 0.8939(4) 0.7805(3) 0.4401(3) 0.0448(11) Uani 1 1 d D . . O5 O 0.6004(4) 0.5386(3) 0.6493(4) 0.0546(13) Uani 1 1 d . . . O6 O 0.8196(5) 0.1599(4) 0.8068(3) 0.0620(14) Uani 1 1 d . . . O7 O 0.6097(5) 0.1218(3) 0.7213(3) 0.0462(11) Uani 1 1 d . . . O8 O 0.7465(4) 0.1316(3) 1.2710(3) 0.0501(12) Uani 1 1 d . . . O9 O 0.8579(4) 0.1080(3) 1.3962(3) 0.0344(9) Uani 1 1 d . . . O10 O 1.3162(4) 0.0462(3) 1.3852(3) 0.0322(9) Uani 1 1 d . . . O11 O 1.4434(3) 0.1089(3) 1.2948(3) 0.0326(9) Uani 1 1 d . . . O12 O 1.1313(5) 0.2537(3) 1.1120(3) 0.0508(12) Uani 1 1 d . . . O13 O 1.0344(4) 0.3047(3) 0.7438(3) 0.0396(10) Uani 1 1 d . . . O14 O 0.8838(4) 0.3341(3) 0.6366(3) 0.0413(10) Uani 1 1 d . . . O15 O 0.8296(4) 0.1250(3) 0.5911(3) 0.0287(10) Uani 1 1 d . . . O16 O 0.5871(4) 0.0101(3) 0.4388(3) 0.0258(9) Uani 1 1 d . . . O1W O 1.0763(5) 0.1097(3) 0.7553(4) 0.0592(13) Uani 1 1 d D . . O2W O 0.6235(10) -0.0472(6) 0.2472(7) 0.064(3) Uani 0.50 1 d P . . O3W O 1.0000 1.0000 0.5000 0.096(3) Uani 1 2 d SU . . O4W O 0.7988(12) 0.9065(7) 0.3816(9) 0.069(3) Uani 0.50 1 d PD . . O4W' O 0.7033(10) 0.8709(6) 0.3325(7) 0.051(2) Uani 0.50 1 d P . . O5W O 1.1286(19) 0.1440(12) 0.9300(10) 0.139(6) Uani 0.50 1 d PDU . . H15O H 0.853(6) 0.088(4) 0.577(4) 0.02(2) Uiso 1 1 d . . . H16O H 0.623(7) -0.020(4) 0.429(5) 0.03(2) Uiso 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 0.0191(3) 0.0424(4) 0.0336(4) 0.0198(3) 0.0072(3) 0.0042(3) Zn2 0.0362(4) 0.0376(4) 0.0385(4) 0.0152(3) -0.0032(3) 0.0079(3) Zn3 0.0180(3) 0.0305(3) 0.0341(4) 0.0166(3) 0.0057(3) 0.0050(3) Zn4 0.0176(3) 0.0663(5) 0.0534(5) 0.0425(4) 0.0081(3) 0.0070(3) C1 0.020(3) 0.027(3) 0.028(3) 0.008(2) 0.007(2) 0.003(2) C2 0.025(3) 0.028(3) 0.031(3) 0.008(3) 0.010(3) 0.004(2) C3 0.019(3) 0.028(3) 0.036(3) 0.005(3) 0.009(3) 0.008(2) C4 0.021(3) 0.032(3) 0.046(4) 0.013(3) 0.007(3) 0.012(2) C5 0.028(3) 0.034(3) 0.046(4) 0.019(3) 0.013(3) 0.010(3) C6 0.018(3) 0.038(3) 0.039(4) 0.015(3) 0.010(3) 0.006(2) C7 0.018(3) 0.028(3) 0.031(3) 0.008(3) 0.001(3) 0.001(2) C8 0.025(3) 0.029(3) 0.035(4) -0.001(3) 0.014(3) 0.000(2) C9 0.025(3) 0.037(3) 0.048(4) 0.018(3) 0.011(3) 0.007(3) C10 0.032(3) 0.028(3) 0.037(4) 0.010(3) 0.010(3) 0.006(2) C11 0.027(3) 0.043(3) 0.059(4) 0.027(3) 0.015(3) 0.007(3) C12 0.033(3) 0.044(3) 0.064(5) 0.030(3) 0.015(3) 0.011(3) C13 0.037(3) 0.025(3) 0.036(4) 0.008(3) 0.012(3) 0.004(3) C14 0.041(4) 0.050(4) 0.061(5) 0.025(4) 0.027(4) 0.014(3) C15 0.029(3) 0.053(4) 0.060(5) 0.026(4) 0.016(3) 0.013(3) C16 0.044(4) 0.036(3) 0.032(4) 0.010(3) 0.010(3) 0.001(3) C17 0.066(5) 0.044(4) 0.040(4) 0.021(3) 0.016(4) 0.018(3) C18 0.100(6) 0.075(5) 0.057(5) 0.048(4) 0.032(5) 0.046(5) C19 0.110(7) 0.072(5) 0.052(5) 0.037(4) 0.024(5) 0.031(5) C20 0.089(6) 0.067(5) 0.034(4) 0.017(4) 0.022(4) 0.004(5) C21 0.064(5) 0.048(4) 0.043(4) 0.011(3) 0.014(4) 0.007(3) C22 0.065(5) 0.045(4) 0.049(5) 0.031(4) 0.025(4) 0.027(4) C23 0.019(3) 0.026(3) 0.023(3) 0.005(2) 0.003(2) 0.004(2) C24 0.025(3) 0.031(3) 0.023(3) 0.010(2) 0.010(2) 0.007(2) C25 0.019(3) 0.043(3) 0.030(3) 0.016(3) 0.011(3) 0.012(2) C26 0.033(3) 0.063(4) 0.039(4) 0.027(3) 0.010(3) 0.027(3) C27 0.036(3) 0.054(4) 0.036(4) 0.026(3) 0.014(3) 0.019(3) C28 0.024(3) 0.045(3) 0.033(3) 0.017(3) 0.011(3) 0.010(3) C29 0.021(3) 0.024(3) 0.029(3) 0.006(2) 0.005(3) 0.005(2) C30 0.025(3) 0.034(3) 0.040(4) 0.010(3) 0.012(3) 0.015(2) C31 0.186(11) 0.067(5) 0.048(5) 0.029(5) 0.031(6) 0.035(6) C32 0.115(8) 0.045(4) 0.041(5) 0.017(4) 0.015(5) 0.024(5) C33 0.095(6) 0.038(4) 0.062(5) 0.015(4) 0.047(5) 0.005(4) C34 0.058(4) 0.037(3) 0.042(4) 0.007(3) 0.020(4) 0.006(3) C35 0.052(4) 0.028(3) 0.026(3) 0.007(3) 0.012(3) 0.011(3) C36 0.056(4) 0.046(4) 0.036(4) 0.012(3) 0.001(3) 0.012(3) C37 0.086(6) 0.064(4) 0.035(4) 0.022(4) 0.006(4) 0.027(4) C38 0.034(3) 0.035(3) 0.036(4) 0.016(3) 0.010(3) 0.017(3) C39 0.029(3) 0.037(3) 0.029(3) 0.014(3) 0.005(3) 0.014(3) C40 0.049(4) 0.052(4) 0.041(4) 0.024(3) 0.010(3) 0.014(3) C41 0.062(5) 0.059(4) 0.055(5) 0.040(4) 0.013(4) 0.018(4) C42 0.050(4) 0.037(3) 0.058(5) 0.023(3) 0.017(4) 0.009(3) C43 0.044(4) 0.032(3) 0.040(4) 0.014(3) 0.006(3) 0.006(3) C44 0.029(3) 0.043(3) 0.031(3) 0.011(3) 0.013(3) 0.012(3) O1 0.028(2) 0.037(2) 0.051(3) 0.024(2) 0.015(2) 0.0152(17) O2 0.021(2) 0.049(2) 0.036(2) 0.019(2) 0.0080(18) 0.0146(17) O3 0.021(2) 0.043(2) 0.062(3) 0.014(2) 0.019(2) 0.0080(18) O4 0.032(2) 0.053(3) 0.050(3) 0.017(2) 0.019(2) 0.001(2) O5 0.031(2) 0.065(3) 0.091(4) 0.060(3) 0.023(3) 0.017(2) O6 0.061(3) 0.090(4) 0.050(3) 0.037(3) 0.019(3) 0.027(3) O7 0.062(3) 0.053(3) 0.035(3) 0.017(2) 0.019(3) 0.027(2) O8 0.024(2) 0.091(3) 0.043(3) 0.023(3) 0.011(2) 0.022(2) O9 0.031(2) 0.040(2) 0.040(3) 0.019(2) 0.018(2) 0.0098(18) O10 0.027(2) 0.042(2) 0.040(2) 0.026(2) 0.0120(19) 0.0152(17) O11 0.0156(19) 0.049(2) 0.042(2) 0.023(2) 0.0098(18) 0.0124(17) O12 0.062(3) 0.074(3) 0.048(3) 0.045(3) 0.032(2) 0.041(3) O13 0.050(3) 0.034(2) 0.035(2) 0.0118(19) 0.003(2) 0.0093(19) O14 0.028(2) 0.053(2) 0.041(3) 0.008(2) 0.001(2) 0.0147(19) O15 0.018(2) 0.038(2) 0.033(3) 0.014(2) 0.0056(18) 0.007(2) O16 0.017(2) 0.034(2) 0.032(2) 0.0165(19) 0.0054(18) 0.0095(19) O1W 0.050(3) 0.049(3) 0.077(4) 0.025(3) -0.010(3) 0.018(2) O2W 0.058(6) 0.060(6) 0.064(7) -0.009(5) 0.020(6) 0.009(5) O3W 0.169(7) 0.095(5) 0.070(5) 0.053(4) 0.051(5) 0.082(5) O4W 0.054(7) 0.054(6) 0.109(10) 0.037(7) 0.020(7) 0.017(5) O4W' 0.041(6) 0.052(6) 0.058(7) 0.003(5) 0.019(5) 0.006(5) O5W 0.170(10) 0.143(9) 0.097(9) 0.021(7) 0.017(8) 0.037(8) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O15 2.005(4) . ? Zn1 O3 2.007(4) 2_766 ? Zn1 O2 2.026(4) 2_666 ? Zn1 O14 2.053(4) . ? Zn1 O9 2.355(4) 1_554 ? Zn1 O4 2.438(4) 2_766 ? Zn1 C8 2.556(5) 2_766 ? Zn2 O6 1.935(5) . ? Zn2 O13 1.941(4) . ? Zn2 O15 1.948(4) . ? Zn2 O1W 1.989(4) . ? Zn3 O10 2.066(3) 2_757 ? Zn3 O1 2.072(4) 2_666 ? Zn3 O16 2.088(4) 2_656 ? Zn3 O16 2.117(4) . ? Zn3 O15 2.126(4) . ? Zn3 O7 2.144(4) . ? Zn4 O11 1.947(4) 1_454 ? Zn4 O16 1.971(4) . ? Zn4 O8 2.009(4) 1_554 ? Zn4 O2 2.334(4) 2_666 ? Zn4 O2W 2.353(9) . ? Zn4 O9 2.373(4) 1_554 ? Zn4 C30 2.516(5) 1_554 ? C1 C6 1.387(7) . ? C1 C2 1.387(7) . ? C1 C7 1.495(7) . ? C2 C3 1.372(7) . ? C2 H2 0.9300 . ? C3 C4 1.380(7) . ? C3 C8 1.493(7) . ? C4 C5 1.391(7) . ? C4 H4 0.9300 . ? C5 O5 1.361(6) . ? C5 C6 1.388(8) . ? C6 H6 0.9300 . ? C7 O1 1.238(6) . ? C7 O2 1.293(6) . ? C8 O4 1.241(7) . ? C8 O3 1.264(7) . ? C8 Zn1 2.556(5) 2_766 ? C9 O5 1.401(6) . ? C9 C10 1.507(7) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.373(8) . ? C10 C15 1.376(7) . ? C11 C12 1.381(8) . ? C11 H11 0.9300 . ? C12 C13 1.386(8) . ? C12 H12 0.9300 . ? C13 C14 1.377(8) . ? C13 C16 1.512(8) . ? C14 C15 1.384(8) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C17 1.376(9) . ? C16 C21 1.395(8) . ? C17 C18 1.383(9) . ? C17 C22 1.509(9) . ? C18 C19 1.359(10) . ? C18 H18 0.9300 . ? C19 C20 1.362(11) . ? C19 H19 0.9300 . ? C20 C21 1.381(9) . ? C20 H20 0.9300 . ? C21 H21 0.9300 . ? C22 O7 1.235(8) . ? C22 O6 1.258(8) . ? C23 C24 1.387(7) . ? C23 C28 1.391(7) . ? C23 C29 1.494(7) . ? C24 C25 1.384(7) . ? C24 H24 0.9300 . ? C25 C26 1.389(7) . ? C25 C30 1.497(7) . ? C26 C27 1.388(8) . ? C26 H26 0.9300 . ? C27 C28 1.373(8) . ? C27 O12 1.384(6) . ? C28 H28 0.9300 . ? C29 O10 1.239(6) . ? C29 O11 1.266(6) . ? C30 O8 1.253(7) . ? C30 O9 1.264(7) . ? C30 Zn4 2.516(5) 1_556 ? C31 O12 1.384(9) . ? C31 C32 1.508(10) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 C37 1.346(11) . ? C32 C33 1.383(11) . ? C33 C34 1.392(9) . ? C33 H33 0.9300 . ? C34 C35 1.386(8) . ? C34 H34 0.9300 . ? C35 C36 1.374(9) . ? C35 C38 1.493(8) . ? C36 C37 1.380(9) . ? C36 H36 0.9300 . ? C37 H37 0.9300 . ? C38 C43 1.393(8) . ? C38 C39 1.402(8) . ? C39 C40 1.400(8) . ? C39 C44 1.497(8) . ? C40 C41 1.386(9) . ? C40 H40 0.9300 . ? C41 C42 1.364(10) . ? C41 H41 0.9300 . ? C42 C43 1.376(8) . ? C42 H42 0.9300 . ? C43 H43 0.9300 . ? C44 O14 1.262(7) . ? C44 O13 1.269(7) . ? O1 Zn3 2.072(4) 2_666 ? O2 Zn1 2.026(4) 2_666 ? O2 Zn4 2.334(4) 2_666 ? O3 Zn1 2.007(3) 2_766 ? O4 Zn1 2.438(4) 2_766 ? O8 Zn4 2.009(4) 1_556 ? O9 Zn1 2.355(4) 1_556 ? O9 Zn4 2.373(4) 1_556 ? O10 Zn3 2.066(3) 2_757 ? O11 Zn4 1.947(4) 1_656 ? O15 H15O 0.66(5) . ? O16 Zn3 2.088(4) 2_656 ? O16 H16O 0.65(6) . ? O4W O4W' 1.089(13) . ? 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 O15 Zn1 O3 142.40(17) . 2_766 ? O15 Zn1 O2 106.85(15) . 2_666 ? O3 Zn1 O2 108.58(16) 2_766 2_666 ? O15 Zn1 O14 94.83(18) . . ? O3 Zn1 O14 93.33(16) 2_766 . ? O2 Zn1 O14 96.51(16) 2_666 . ? O15 Zn1 O9 86.07(17) . 1_554 ? O3 Zn1 O9 84.62(15) 2_766 1_554 ? O2 Zn1 O9 85.35(15) 2_666 1_554 ? O14 Zn1 O9 177.60(14) . 1_554 ? O15 Zn1 O4 84.96(15) . 2_766 ? O3 Zn1 O4 57.74(15) 2_766 2_766 ? O2 Zn1 O4 162.53(14) 2_666 2_766 ? O14 Zn1 O4 95.22(15) . 2_766 ? O9 Zn1 O4 82.63(14) 1_554 2_766 ? O15 Zn1 C8 113.38(19) . 2_766 ? O3 Zn1 C8 29.12(17) 2_766 2_766 ? O2 Zn1 C8 136.51(17) 2_666 2_766 ? O14 Zn1 C8 95.94(17) . 2_766 ? O9 Zn1 C8 81.66(15) 1_554 2_766 ? O4 Zn1 C8 28.65(16) 2_766 2_766 ? O6 Zn2 O13 108.1(2) . . ? O6 Zn2 O15 113.0(2) . . ? O13 Zn2 O15 114.45(17) . . ? O6 Zn2 O1W 101.2(2) . . ? O13 Zn2 O1W 103.11(18) . . ? O15 Zn2 O1W 115.6(2) . . ? O10 Zn3 O1 173.26(16) 2_757 2_666 ? O10 Zn3 O16 90.08(16) 2_757 2_656 ? O1 Zn3 O16 94.97(16) 2_666 2_656 ? O10 Zn3 O16 93.28(16) 2_757 . ? O1 Zn3 O16 91.82(16) 2_666 . ? O16 Zn3 O16 82.46(16) 2_656 . ? O10 Zn3 O15 83.81(16) 2_757 . ? O1 Zn3 O15 91.61(16) 2_666 . ? O16 Zn3 O15 171.45(19) 2_656 . ? O16 Zn3 O15 91.90(16) . . ? O10 Zn3 O7 91.65(16) 2_757 . ? O1 Zn3 O7 83.99(16) 2_666 . ? O16 Zn3 O7 88.94(18) 2_656 . ? O16 Zn3 O7 170.09(17) . . ? O15 Zn3 O7 97.18(18) . . ? O11 Zn4 O16 110.06(15) 1_454 . ? O11 Zn4 O8 103.61(16) 1_454 1_554 ? O16 Zn4 O8 143.41(18) . 1_554 ? O11 Zn4 O2 94.50(15) 1_454 2_666 ? O16 Zn4 O2 97.48(16) . 2_666 ? O8 Zn4 O2 93.70(16) 1_554 2_666 ? O11 Zn4 O2W 99.9(3) 1_454 . ? O16 Zn4 O2W 86.4(3) . . ? O8 Zn4 O2W 73.9(3) 1_554 . ? O2 Zn4 O2W 162.8(3) 2_666 . ? O11 Zn4 O9 160.51(13) 1_454 1_554 ? O16 Zn4 O9 89.02(14) . 1_554 ? O8 Zn4 O9 59.26(15) 1_554 1_554 ? O2 Zn4 O9 78.56(13) 2_666 1_554 ? O2W Zn4 O9 84.8(3) . 1_554 ? O11 Zn4 C30 132.82(17) 1_454 1_554 ? O16 Zn4 C30 116.52(18) . 1_554 ? O8 Zn4 C30 29.53(18) 1_554 1_554 ? O2 Zn4 C30 86.81(16) 2_666 1_554 ? O2W Zn4 C30 76.6(3) . 1_554 ? O9 Zn4 C30 29.78(16) 1_554 1_554 ? C6 C1 C2 119.5(5) . . ? C6 C1 C7 123.5(4) . . ? C2 C1 C7 116.8(4) . . ? C3 C2 C1 121.4(5) . . ? C3 C2 H2 119.3 . . ? C1 C2 H2 119.3 . . ? C2 C3 C4 119.3(5) . . ? C2 C3 C8 119.1(5) . . ? C4 C3 C8 121.5(5) . . ? C3 C4 C5 120.1(5) . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? O5 C5 C6 125.7(5) . . ? O5 C5 C4 113.9(5) . . ? C6 C5 C4 120.4(5) . . ? C1 C6 C5 119.3(5) . . ? C1 C6 H6 120.4 . . ? C5 C6 H6 120.4 . . ? O1 C7 O2 123.2(5) . . ? O1 C7 C1 118.6(4) . . ? O2 C7 C1 118.2(4) . . ? O4 C8 O3 120.9(5) . . ? O4 C8 C3 120.2(5) . . ? O3 C8 C3 118.9(5) . . ? O4 C8 Zn1 70.4(3) . 2_766 ? O3 C8 Zn1 50.6(2) . 2_766 ? C3 C8 Zn1 168.2(4) . 2_766 ? O5 C9 C10 108.8(5) . . ? O5 C9 H9A 109.9 . . ? C10 C9 H9A 109.9 . . ? O5 C9 H9B 109.9 . . ? C10 C9 H9B 109.9 . . ? H9A C9 H9B 108.3 . . ? C11 C10 C15 118.4(5) . . ? C11 C10 C9 122.8(5) . . ? C15 C10 C9 118.7(5) . . ? C10 C11 C12 120.2(5) . . ? C10 C11 H11 119.9 . . ? C12 C11 H11 119.9 . . ? C11 C12 C13 121.8(6) . . ? C11 C12 H12 119.1 . . ? C13 C12 H12 119.1 . . ? C14 C13 C12 117.4(5) . . ? C14 C13 C16 121.8(5) . . ? C12 C13 C16 120.8(6) . . ? C13 C14 C15 120.9(5) . . ? C13 C14 H14 119.6 . . ? C15 C14 H14 119.6 . . ? C10 C15 C14 121.2(6) . . ? C10 C15 H15 119.4 . . ? C14 C15 H15 119.4 . . ? C17 C16 C21 117.8(6) . . ? C17 C16 C13 123.6(5) . . ? C21 C16 C13 118.6(6) . . ? C16 C17 C18 119.8(6) . . ? C16 C17 C22 122.6(5) . . ? C18 C17 C22 117.6(6) . . ? C19 C18 C17 122.2(7) . . ? C19 C18 H18 118.9 . . ? C17 C18 H18 118.9 . . ? C18 C19 C20 118.6(7) . . ? C18 C19 H19 120.7 . . ? C20 C19 H19 120.7 . . ? C19 C20 C21 120.6(7) . . ? C19 C20 H20 119.7 . . ? C21 C20 H20 119.7 . . ? C20 C21 C16 121.0(7) . . ? C20 C21 H21 119.5 . . ? C16 C21 H21 119.5 . . ? O7 C22 O6 125.3(6) . . ? O7 C22 C17 118.2(7) . . ? O6 C22 C17 116.5(7) . . ? C24 C23 C28 118.6(5) . . ? C24 C23 C29 119.9(4) . . ? C28 C23 C29 121.5(4) . . ? C25 C24 C23 121.1(5) . . ? C25 C24 H24 119.5 . . ? C23 C24 H24 119.5 . . ? C24 C25 C26 119.8(5) . . ? C24 C25 C30 120.1(5) . . ? C26 C25 C30 120.1(5) . . ? C27 C26 C25 119.1(5) . . ? C27 C26 H26 120.5 . . ? C25 C26 H26 120.5 . . ? C28 C27 O12 118.9(5) . . ? C28 C27 C26 120.9(5) . . ? O12 C27 C26 120.2(5) . . ? C27 C28 C23 120.4(5) . . ? C27 C28 H28 119.8 . . ? C23 C28 H28 119.8 . . ? O10 C29 O11 125.8(5) . . ? O10 C29 C23 117.6(4) . . ? O11 C29 C23 116.6(4) . . ? O8 C30 O9 120.9(5) . . ? O8 C30 C25 119.4(5) . . ? O9 C30 C25 119.7(5) . . ? O8 C30 Zn4 52.2(3) . 1_556 ? O9 C30 Zn4 68.8(3) . 1_556 ? C25 C30 Zn4 170.4(4) . 1_556 ? O12 C31 C32 109.5(6) . . ? O12 C31 H31A 109.8 . . ? C32 C31 H31A 109.8 . . ? O12 C31 H31B 109.8 . . ? C32 C31 H31B 109.8 . . ? H31A C31 H31B 108.2 . . ? C37 C32 C33 118.8(7) . . ? C37 C32 C31 122.3(9) . . ? C33 C32 C31 118.8(8) . . ? C32 C33 C34 121.3(7) . . ? C32 C33 H33 119.4 . . ? C34 C33 H33 119.4 . . ? C35 C34 C33 119.2(7) . . ? C35 C34 H34 120.4 . . ? C33 C34 H34 120.4 . . ? C36 C35 C34 118.4(6) . . ? C36 C35 C38 121.2(5) . . ? C34 C35 C38 120.4(6) . . ? C35 C36 C37 121.5(7) . . ? C35 C36 H36 119.2 . . ? C37 C36 H36 119.2 . . ? C32 C37 C36 120.8(8) . . ? C32 C37 H37 119.6 . . ? C36 C37 H37 119.6 . . ? C43 C38 C39 117.5(5) . . ? C43 C38 C35 118.1(6) . . ? C39 C38 C35 124.4(5) . . ? C40 C39 C38 119.9(5) . . ? C40 C39 C44 115.7(5) . . ? C38 C39 C44 124.1(5) . . ? C41 C40 C39 120.2(6) . . ? C41 C40 H40 119.9 . . ? C39 C40 H40 119.9 . . ? C42 C41 C40 120.3(6) . . ? C42 C41 H41 119.9 . . ? C40 C41 H41 119.9 . . ? C41 C42 C43 119.7(6) . . ? C41 C42 H42 120.2 . . ? C43 C42 H42 120.2 . . ? C42 C43 C38 122.4(6) . . ? C42 C43 H43 118.8 . . ? C38 C43 H43 118.8 . . ? O14 C44 O13 123.8(5) . . ? O14 C44 C39 118.7(5) . . ? O13 C44 C39 117.4(5) . . ? C7 O1 Zn3 133.7(4) . 2_666 ? C7 O2 Zn1 117.7(3) . 2_666 ? C7 O2 Zn4 105.1(3) . 2_666 ? Zn1 O2 Zn4 100.35(15) 2_666 2_666 ? C8 O3 Zn1 100.3(3) . 2_766 ? C8 O4 Zn1 80.9(3) . 2_766 ? C5 O5 C9 119.7(4) . . ? C22 O6 Zn2 127.6(5) . . ? C22 O7 Zn3 137.0(4) . . ? C30 O8 Zn4 98.3(4) . 1_556 ? C30 O9 Zn1 119.1(3) . 1_556 ? C30 O9 Zn4 81.4(3) . 1_556 ? Zn1 O9 Zn4 90.39(13) 1_556 1_556 ? C29 O10 Zn3 133.8(3) . 2_757 ? C29 O11 Zn4 123.4(3) . 1_656 ? C27 O12 C31 114.9(5) . . ? C44 O13 Zn2 119.0(4) . . ? C44 O14 Zn1 122.5(4) . . ? Zn2 O15 Zn1 107.4(2) . . ? Zn2 O15 Zn3 113.62(19) . . ? Zn1 O15 Zn3 113.8(2) . . ? Zn2 O15 H15O 102(6) . . ? Zn1 O15 H15O 116(5) . . ? Zn3 O15 H15O 104(5) . . ? Zn4 O16 Zn3 113.38(19) . 2_656 ? Zn4 O16 Zn3 122.6(2) . . ? Zn3 O16 Zn3 97.54(16) 2_656 . ? Zn4 O16 H16O 103(6) . . ? Zn3 O16 H16O 107(6) 2_656 . ? Zn3 O16 H16O 113(6) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 -2.1(8) . . . . ? C7 C1 C2 C3 174.0(5) . . . . ? C1 C2 C3 C4 2.2(8) . . . . ? C1 C2 C3 C8 -175.5(5) . . . . ? C2 C3 C4 C5 -0.2(9) . . . . ? C8 C3 C4 C5 177.4(5) . . . . ? C3 C4 C5 O5 179.5(5) . . . . ? C3 C4 C5 C6 -1.9(9) . . . . ? C2 C1 C6 C5 -0.1(8) . . . . ? C7 C1 C6 C5 -175.8(5) . . . . ? O5 C5 C6 C1 -179.5(6) . . . . ? C4 C5 C6 C1 2.0(9) . . . . ? C6 C1 C7 O1 -169.3(5) . . . . ? C2 C1 C7 O1 14.9(7) . . . . ? C6 C1 C7 O2 13.8(8) . . . . ? C2 C1 C7 O2 -162.1(5) . . . . ? C2 C3 C8 O4 -5.6(8) . . . . ? C4 C3 C8 O4 176.8(5) . . . . ? C2 C3 C8 O3 172.2(5) . . . . ? C4 C3 C8 O3 -5.5(8) . . . . ? C2 C3 C8 Zn1 147.0(16) . . . 2_766 ? C4 C3 C8 Zn1 -31(2) . . . 2_766 ? O5 C9 C10 C11 -5.7(8) . . . . ? O5 C9 C10 C15 174.9(5) . . . . ? C15 C10 C11 C12 -4.1(10) . . . . ? C9 C10 C11 C12 176.6(6) . . . . ? C10 C11 C12 C13 0.9(10) . . . . ? C11 C12 C13 C14 2.1(9) . . . . ? C11 C12 C13 C16 -176.0(6) . . . . ? C12 C13 C14 C15 -1.9(10) . . . . ? C16 C13 C14 C15 176.2(6) . . . . ? C11 C10 C15 C14 4.3(10) . . . . ? C9 C10 C15 C14 -176.3(6) . . . . ? C13 C14 C15 C10 -1.3(10) . . . . ? C14 C13 C16 C17 142.9(7) . . . . ? C12 C13 C16 C17 -39.1(9) . . . . ? C14 C13 C16 C21 -38.6(9) . . . . ? C12 C13 C16 C21 139.4(6) . . . . ? C21 C16 C17 C18 -3.3(10) . . . . ? C13 C16 C17 C18 175.3(7) . . . . ? C21 C16 C17 C22 175.5(7) . . . . ? C13 C16 C17 C22 -5.9(10) . . . . ? C16 C17 C18 C19 3.4(13) . . . . ? C22 C17 C18 C19 -175.5(8) . . . . ? C17 C18 C19 C20 -1.5(14) . . . . ? C18 C19 C20 C21 -0.5(13) . . . . ? C19 C20 C21 C16 0.5(12) . . . . ? C17 C16 C21 C20 1.4(10) . . . . ? C13 C16 C21 C20 -177.2(6) . . . . ? C16 C17 C22 O7 -58.6(9) . . . . ? C18 C17 C22 O7 120.2(7) . . . . ? C16 C17 C22 O6 123.0(7) . . . . ? C18 C17 C22 O6 -58.2(9) . . . . ? C28 C23 C24 C25 2.9(8) . . . . ? C29 C23 C24 C25 -178.8(5) . . . . ? C23 C24 C25 C26 -0.6(8) . . . . ? C23 C24 C25 C30 179.3(5) . . . . ? C24 C25 C26 C27 -1.5(9) . . . . ? C30 C25 C26 C27 178.6(6) . . . . ? C25 C26 C27 C28 1.3(10) . . . . ? C25 C26 C27 O12 179.1(6) . . . . ? O12 C27 C28 C23 -176.8(5) . . . . ? C26 C27 C28 C23 1.0(9) . . . . ? C24 C23 C28 C27 -3.1(8) . . . . ? C29 C23 C28 C27 178.7(5) . . . . ? C24 C23 C29 O10 2.2(7) . . . . ? C28 C23 C29 O10 -179.5(5) . . . . ? C24 C23 C29 O11 -177.6(5) . . . . ? C28 C23 C29 O11 0.6(7) . . . . ? C24 C25 C30 O8 -160.3(5) . . . . ? C26 C25 C30 O8 19.7(8) . . . . ? C24 C25 C30 O9 18.8(8) . . . . ? C26 C25 C30 O9 -161.3(5) . . . . ? C24 C25 C30 Zn4 -132(2) . . . 1_556 ? C26 C25 C30 Zn4 48(3) . . . 1_556 ? O12 C31 C32 C37 -105.2(9) . . . . ? O12 C31 C32 C33 76.2(10) . . . . ? C37 C32 C33 C34 -1.2(11) . . . . ? C31 C32 C33 C34 177.5(6) . . . . ? C32 C33 C34 C35 2.3(10) . . . . ? C33 C34 C35 C36 -2.2(9) . . . . ? C33 C34 C35 C38 -179.2(5) . . . . ? C34 C35 C36 C37 1.1(9) . . . . ? C38 C35 C36 C37 178.1(6) . . . . ? C33 C32 C37 C36 0.1(11) . . . . ? C31 C32 C37 C36 -178.5(7) . . . . ? C35 C36 C37 C32 -0.1(11) . . . . ? C36 C35 C38 C43 -42.7(8) . . . . ? C34 C35 C38 C43 134.3(6) . . . . ? C36 C35 C38 C39 138.3(6) . . . . ? C34 C35 C38 C39 -44.8(8) . . . . ? C43 C38 C39 C40 -1.4(8) . . . . ? C35 C38 C39 C40 177.7(5) . . . . ? C43 C38 C39 C44 172.6(5) . . . . ? C35 C38 C39 C44 -8.3(9) . . . . ? C38 C39 C40 C41 2.8(9) . . . . ? C44 C39 C40 C41 -171.6(6) . . . . ? C39 C40 C41 C42 -2.1(10) . . . . ? C40 C41 C42 C43 -0.1(11) . . . . ? C41 C42 C43 C38 1.6(10) . . . . ? C39 C38 C43 C42 -0.9(9) . . . . ? C35 C38 C43 C42 -180.0(6) . . . . ? C40 C39 C44 O14 -31.6(7) . . . . ? C38 C39 C44 O14 154.2(5) . . . . ? C40 C39 C44 O13 145.6(5) . . . . ? C38 C39 C44 O13 -28.6(8) . . . . ? O2 C7 O1 Zn3 27.3(8) . . . 2_666 ? C1 C7 O1 Zn3 -149.5(4) . . . 2_666 ? O1 C7 O2 Zn1 35.9(6) . . . 2_666 ? C1 C7 O2 Zn1 -147.3(4) . . . 2_666 ? O1 C7 O2 Zn4 -74.7(5) . . . 2_666 ? C1 C7 O2 Zn4 102.1(4) . . . 2_666 ? O4 C8 O3 Zn1 4.2(6) . . . 2_766 ? C3 C8 O3 Zn1 -173.6(4) . . . 2_766 ? O3 C8 O4 Zn1 -3.4(5) . . . 2_766 ? C3 C8 O4 Zn1 174.3(5) . . . 2_766 ? C6 C5 O5 C9 9.1(9) . . . . ? C4 C5 O5 C9 -172.3(5) . . . . ? C10 C9 O5 C5 177.9(5) . . . . ? O7 C22 O6 Zn2 20.1(10) . . . . ? C17 C22 O6 Zn2 -161.7(4) . . . . ? O13 Zn2 O6 C22 105.8(6) . . . . ? O15 Zn2 O6 C22 -21.9(6) . . . . ? O1W Zn2 O6 C22 -146.2(6) . . . . ? O6 C22 O7 Zn3 7.7(10) . . . . ? C17 C22 O7 Zn3 -170.5(4) . . . . ? O10 Zn3 O7 C22 59.6(6) 2_757 . . . ? O1 Zn3 O7 C22 -115.2(6) 2_666 . . . ? O16 Zn3 O7 C22 149.7(6) 2_656 . . . ? O16 Zn3 O7 C22 179.4(8) . . . . ? O15 Zn3 O7 C22 -24.3(6) . . . . ? O9 C30 O8 Zn4 -4.7(6) . . . 1_556 ? C25 C30 O8 Zn4 174.3(4) . . . 1_556 ? O8 C30 O9 Zn1 -81.6(6) . . . 1_556 ? C25 C30 O9 Zn1 99.3(5) . . . 1_556 ? Zn4 C30 O9 Zn1 -85.6(3) 1_556 . . 1_556 ? O8 C30 O9 Zn4 4.0(5) . . . 1_556 ? C25 C30 O9 Zn4 -175.1(5) . . . 1_556 ? O11 C29 O10 Zn3 -34.7(8) . . . 2_757 ? C23 C29 O10 Zn3 145.5(4) . . . 2_757 ? O10 C29 O11 Zn4 -11.8(7) . . . 1_656 ? C23 C29 O11 Zn4 168.0(3) . . . 1_656 ? C28 C27 O12 C31 -105.8(8) . . . . ? C26 C27 O12 C31 76.4(9) . . . . ? C32 C31 O12 C27 -176.0(7) . . . . ? O14 C44 O13 Zn2 -7.4(7) . . . . ? C39 C44 O13 Zn2 175.6(3) . . . . ? O6 Zn2 O13 C44 -95.7(4) . . . . ? O15 Zn2 O13 C44 31.2(5) . . . . ? O1W Zn2 O13 C44 157.7(4) . . . . ? O13 C44 O14 Zn1 -51.3(7) . . . . ? C39 C44 O14 Zn1 125.6(4) . . . . ? O15 Zn1 O14 C44 73.4(4) . . . . ? O3 Zn1 O14 C44 -69.9(4) 2_766 . . . ? O2 Zn1 O14 C44 -179.0(4) 2_666 . . . ? O9 Zn1 O14 C44 -38(4) 1_554 . . . ? O4 Zn1 O14 C44 -12.0(4) 2_766 . . . ? C8 Zn1 O14 C44 -40.8(4) 2_766 . . . ? O6 Zn2 O15 Zn1 126.4(2) . . . . ? O13 Zn2 O15 Zn1 2.1(3) . . . . ? O1W Zn2 O15 Zn1 -117.6(2) . . . . ? O6 Zn2 O15 Zn3 -0.4(3) . . . . ? O13 Zn2 O15 Zn3 -124.7(2) . . . . ? O1W Zn2 O15 Zn3 115.6(2) . . . . ? O3 Zn1 O15 Zn2 68.2(4) 2_766 . . . ? O2 Zn1 O15 Zn2 -131.98(19) 2_666 . . . ? O14 Zn1 O15 Zn2 -33.7(2) . . . . ? O9 Zn1 O15 Zn2 144.1(2) 1_554 . . . ? O4 Zn1 O15 Zn2 61.2(2) 2_766 . . . ? C8 Zn1 O15 Zn2 64.9(3) 2_766 . . . ? O3 Zn1 O15 Zn3 -165.1(2) 2_766 . . . ? O2 Zn1 O15 Zn3 -5.3(3) 2_666 . . . ? O14 Zn1 O15 Zn3 93.0(2) . . . . ? O9 Zn1 O15 Zn3 -89.2(2) 1_554 . . . ? O4 Zn1 O15 Zn3 -172.1(2) 2_766 . . . ? C8 Zn1 O15 Zn3 -168.4(2) 2_766 . . . ? O10 Zn3 O15 Zn2 -77.4(2) 2_757 . . . ? O1 Zn3 O15 Zn2 97.6(2) 2_666 . . . ? O16 Zn3 O15 Zn2 -122.0(10) 2_656 . . . ? O16 Zn3 O15 Zn2 -170.5(2) . . . . ? O7 Zn3 O15 Zn2 13.5(3) . . . . ? O10 Zn3 O15 Zn1 159.2(3) 2_757 . . . ? O1 Zn3 O15 Zn1 -25.7(2) 2_666 . . . ? O16 Zn3 O15 Zn1 114.7(10) 2_656 . . . ? O16 Zn3 O15 Zn1 66.1(2) . . . . ? O7 Zn3 O15 Zn1 -109.9(2) . . . . ? O11 Zn4 O16 Zn3 18.6(3) 1_454 . . 2_656 ? O8 Zn4 O16 Zn3 -137.2(3) 1_554 . . 2_656 ? O2 Zn4 O16 Zn3 116.1(2) 2_666 . . 2_656 ? O2W Zn4 O16 Zn3 -80.7(3) . . . 2_656 ? O9 Zn4 O16 Zn3 -165.5(2) 1_554 . . 2_656 ? C30 Zn4 O16 Zn3 -153.7(2) 1_554 . . 2_656 ? O11 Zn4 O16 Zn3 -97.9(2) 1_454 . . . ? O8 Zn4 O16 Zn3 106.3(4) 1_554 . . . ? O2 Zn4 O16 Zn3 -0.3(2) 2_666 . . . ? O2W Zn4 O16 Zn3 162.9(3) . . . . ? O9 Zn4 O16 Zn3 78.0(2) 1_554 . . . ? C30 Zn4 O16 Zn3 89.8(3) 1_554 . . . ? O10 Zn3 O16 Zn4 -146.3(2) 2_757 . . . ? O1 Zn3 O16 Zn4 29.2(2) 2_666 . . . ? O16 Zn3 O16 Zn4 124.0(3) 2_656 . . . ? O15 Zn3 O16 Zn4 -62.4(2) . . . . ? O7 Zn3 O16 Zn4 94.0(9) . . . . ? O10 Zn3 O16 Zn3 89.64(17) 2_757 . . 2_656 ? O1 Zn3 O16 Zn3 -94.77(17) 2_666 . . 2_656 ? O16 Zn3 O16 Zn3 0.0 2_656 . . 2_656 ? O15 Zn3 O16 Zn3 173.55(18) . . . 2_656 ? O7 Zn3 O16 Zn3 -30.0(10) . . . 2_656 ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.964 _refine_diff_density_min -0.848 _refine_diff_density_rms 0.101 #=========================END data_Compound-2 _database_code_depnum_ccdc_archive 'CCDC 898015' #TrackingRef 'crystals.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C46 H33 O21 Zn5 Na' _chemical_formula_sum 'C46 H32 Na O21 Zn5' _chemical_formula_weight 1271.78 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 '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 10.3450(3) _cell_length_b 13.7360(5) _cell_length_c 17.5020(7) _cell_angle_alpha 70.636(3) _cell_angle_beta 88.437(3) _cell_angle_gamma 88.257(2) _cell_volume 2344.85(14) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3464 _cell_measurement_theta_min 3.0121 _cell_measurement_theta_max 29.1610 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.800 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1274 _exptl_absorpt_coefficient_mu 2.614 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.98726 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlis (Oxford Diffraction, 2006) ; _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 'Oxford Diffraction Gemini R Ultra' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean 10.2375 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14769 _diffrn_reflns_av_R_equivalents 0.0446 _diffrn_reflns_av_sigmaI/netI 0.0915 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 25.02 _reflns_number_total 8257 _reflns_number_gt 5653 _reflns_threshold_expression >2\s(I) _computing_data_collection 'CrysAlis (Oxford Diffraction, 2006)' _computing_cell_refinement CrysAlis _computing_data_reduction CrysAlis _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+1.1163P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8257 _refine_ls_number_parameters 662 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0938 _refine_ls_R_factor_gt 0.0548 _refine_ls_wR_factor_ref 0.1148 _refine_ls_wR_factor_gt 0.1001 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _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 0.27369(7) -0.25336(5) -0.50611(4) 0.03018(19) Uani 1 1 d . . . Zn2 Zn 0.42803(7) -0.17632(5) -0.37207(4) 0.02992(19) Uani 1 1 d . . . Zn3 Zn 0.54650(6) 0.04513(5) -0.43589(4) 0.02582(18) Uani 1 1 d . . . Zn4 Zn 0.61299(7) -0.14282(5) -0.24899(4) 0.03127(19) Uani 1 1 d . . . Zn5 Zn 0.74014(6) 0.09168(5) -0.29446(4) 0.02954(19) Uani 1 1 d . . . Na Na 0.1088(3) -0.1646(2) -0.36814(17) 0.0541(8) Uani 1 1 d . . . C1 C -0.3373(5) -0.3150(4) -0.5339(4) 0.0280(14) Uani 1 1 d . . . C2 C -0.2243(5) -0.2835(4) -0.5094(3) 0.0278(14) Uani 1 1 d . . . H2 H -0.2289 -0.2396 -0.4788 0.033 Uiso 1 1 calc R . . C3 C -0.1059(5) -0.3163(4) -0.5297(3) 0.0266(14) Uani 1 1 d . . . C4 C -0.0980(6) -0.3816(5) -0.5749(4) 0.0378(16) Uani 1 1 d . . . H4 H -0.0175 -0.4040 -0.5884 0.045 Uiso 1 1 calc R . . C5 C -0.2097(6) -0.4140(4) -0.6004(4) 0.0333(15) Uani 1 1 d . . . C6 C -0.3288(6) -0.3827(5) -0.5785(4) 0.0350(16) Uani 1 1 d . . . H6 H -0.4039 -0.4067 -0.5936 0.042 Uiso 1 1 calc R . . C7 C -0.4642(6) -0.2736(4) -0.5176(3) 0.0287(14) Uani 1 1 d . . . C8 C 0.0176(6) -0.2784(5) -0.5072(4) 0.0325(15) Uani 1 1 d . . . C9 C -0.0876(6) -0.4899(5) -0.6830(4) 0.0436(18) Uani 1 1 d . . . H9A H -0.0267 -0.5245 -0.6408 0.052 Uiso 1 1 calc R . . H9B H -0.0530 -0.4235 -0.7145 0.052 Uiso 1 1 calc R . . C10 C -0.1054(6) -0.5539(5) -0.7368(4) 0.0346(15) Uani 1 1 d . . . C11 C 0.0025(7) -0.6038(5) -0.7558(4) 0.0482(19) Uani 1 1 d . . . H11 H 0.0831 -0.5945 -0.7373 0.058 Uiso 1 1 calc R . . C12 C -0.0085(6) -0.6682(5) -0.8026(4) 0.0467(19) Uani 1 1 d . . . H12 H 0.0652 -0.6994 -0.8166 0.056 Uiso 1 1 calc R . . C13 C -0.1294(6) -0.6861(5) -0.8284(3) 0.0310(15) Uani 1 1 d . . . C14 C -0.2343(6) -0.6327(5) -0.8109(4) 0.0340(15) Uani 1 1 d . . . H14 H -0.3150 -0.6405 -0.8301 0.041 Uiso 1 1 calc R . . C15 C -0.2232(6) -0.5680(4) -0.7657(4) 0.0345(15) Uani 1 1 d . . . H15 H -0.2963 -0.5335 -0.7547 0.041 Uiso 1 1 calc R . . C16 C -0.1402(6) -0.7602(5) -0.8733(4) 0.0318(15) Uani 1 1 d . . . C17 C -0.0515(7) -0.7576(5) -0.9344(4) 0.0481(19) Uani 1 1 d . . . H17 H 0.0141 -0.7097 -0.9460 0.058 Uiso 1 1 calc R . . C18 C -0.0571(7) -0.8232(6) -0.9781(4) 0.057(2) Uani 1 1 d . . . H18 H 0.0042 -0.8197 -1.0187 0.068 Uiso 1 1 calc R . . C19 C -0.1527(8) -0.8940(6) -0.9622(5) 0.060(2) Uani 1 1 d . . . H19 H -0.1555 -0.9401 -0.9908 0.072 Uiso 1 1 calc R . . C20 C -0.2444(7) -0.8966(5) -0.9035(4) 0.051(2) Uani 1 1 d . . . H20 H -0.3121 -0.9423 -0.8948 0.061 Uiso 1 1 calc R . . C21 C -0.2385(6) -0.8326(5) -0.8569(4) 0.0323(15) Uani 1 1 d . . . C22 C -0.3397(6) -0.8436(5) -0.7918(4) 0.0338(15) Uani 1 1 d . . . C23 C 1.1144(6) 0.1506(4) -0.2519(4) 0.0289(14) Uani 1 1 d . . . C24 C 1.1152(6) 0.2054(5) -0.1985(4) 0.0335(15) Uani 1 1 d . . . H24 H 1.0376 0.2241 -0.1785 0.040 Uiso 1 1 calc R . . C25 C 1.2319(6) 0.2325(5) -0.1746(4) 0.0332(15) Uani 1 1 d . . . C26 C 1.3471(6) 0.2051(4) -0.2041(4) 0.0294(14) Uani 1 1 d . . . H26 H 1.4251 0.2237 -0.1883 0.035 Uiso 1 1 calc R . . C27 C 1.3466(5) 0.1492(4) -0.2581(3) 0.0263(14) Uani 1 1 d . . . C28 C 1.2301(6) 0.1215(4) -0.2798(4) 0.0310(15) Uani 1 1 d . . . H28 H 1.2293 0.0823 -0.3141 0.037 Uiso 1 1 calc R . . C29 C 1.4714(6) 0.1190(5) -0.2890(3) 0.0297(15) Uani 1 1 d . . . C30 C 0.9881(6) 0.1210(5) -0.2787(4) 0.0317(15) Uani 1 1 d . . . C31 C 1.3444(6) 0.3154(5) -0.0983(4) 0.0413(17) Uani 1 1 d . . . H31A H 1.3861 0.3631 -0.1457 0.050 Uiso 1 1 calc R . . H31B H 1.4005 0.2549 -0.0780 0.050 Uiso 1 1 calc R . . C32 C 1.3256(6) 0.3662(5) -0.0340(4) 0.0335(15) Uani 1 1 d . . . C33 C 1.2166(6) 0.4213(5) -0.0259(4) 0.0353(16) Uani 1 1 d . . . H33 H 1.1475 0.4275 -0.0603 0.042 Uiso 1 1 calc R . . C34 C 1.2089(6) 0.4679(5) 0.0333(4) 0.0360(16) Uani 1 1 d . . . H34 H 1.1341 0.5046 0.0386 0.043 Uiso 1 1 calc R . . C35 C 1.3101(6) 0.4606(4) 0.0844(4) 0.0281(14) Uani 1 1 d . . . C36 C 1.4204(6) 0.4060(5) 0.0739(4) 0.0387(16) Uani 1 1 d . . . H36 H 1.4909 0.4019 0.1068 0.046 Uiso 1 1 calc R . . C37 C 1.4292(6) 0.3579(5) 0.0167(4) 0.0383(16) Uani 1 1 d . . . H37 H 1.5034 0.3203 0.0120 0.046 Uiso 1 1 calc R . . C38 C 1.3056(6) 0.5091(4) 0.1491(4) 0.0298(14) Uani 1 1 d . . . C39 C 1.2632(7) 0.6117(5) 0.1309(4) 0.0475(19) Uani 1 1 d . . . H39 H 1.2340 0.6476 0.0791 0.057 Uiso 1 1 calc R . . C40 C 1.2636(8) 0.6604(6) 0.1877(5) 0.062(2) Uani 1 1 d . . . H40 H 1.2345 0.7286 0.1744 0.075 Uiso 1 1 calc R . . C41 C 1.3069(9) 0.6085(6) 0.2644(5) 0.069(3) Uani 1 1 d . . . H41 H 1.3068 0.6417 0.3028 0.083 Uiso 1 1 calc R . . C42 C 1.3509(7) 0.5065(5) 0.2848(4) 0.051(2) Uani 1 1 d . . . H42 H 1.3821 0.4715 0.3363 0.062 Uiso 1 1 calc R . . C43 C 1.3473(6) 0.4578(5) 0.2266(4) 0.0336(15) Uani 1 1 d . . . C44 C 1.3879(6) 0.3443(5) 0.2555(4) 0.0305(15) Uani 1 1 d . . . C45 C 0.7824(11) -0.0841(8) -0.1460(7) 0.109(4) Uani 1 1 d . . . H45A H 0.8640 -0.0513 -0.1458 0.131 Uiso 1 1 calc R . . H45B H 0.7980 -0.1582 -0.1255 0.131 Uiso 1 1 calc R . . C46 C 0.6867(14) -0.0545(11) -0.0885(7) 0.152(6) Uani 1 1 d . . . H46A H 0.7218 -0.0756 -0.0351 0.228 Uiso 1 1 calc R . . H46B H 0.6063 -0.0882 -0.0870 0.228 Uiso 1 1 calc R . . H46C H 0.6722 0.0190 -0.1074 0.228 Uiso 1 1 calc R . . O1 O -0.5641(4) -0.3157(3) -0.5321(3) 0.0370(11) Uani 1 1 d . . . O2 O -0.4686(4) -0.1972(3) -0.4922(2) 0.0325(10) Uani 1 1 d . . . O3 O 0.0143(4) -0.2119(3) -0.4729(3) 0.0462(12) Uani 1 1 d . . . O4 O 0.1208(4) -0.3168(3) -0.5262(3) 0.0395(11) Uani 1 1 d . . . O5 O -0.2082(4) -0.4758(3) -0.6477(3) 0.0478(13) Uani 1 1 d . . . O6 O -0.3096(4) -0.8491(3) -0.7215(2) 0.0336(10) Uani 1 1 d . . . O7 O -0.4556(4) -0.8452(3) -0.8152(2) 0.0383(11) Uani 1 1 d . . . O8 O 0.9909(4) 0.0669(4) -0.3236(3) 0.0516(13) Uani 1 1 d . . . O9 O 0.8831(4) 0.1526(3) -0.2550(3) 0.0352(11) Uani 1 1 d . . . O10 O 1.4662(4) 0.0656(3) -0.3339(3) 0.0400(11) Uani 1 1 d . . . O11 O 1.5748(4) 0.1507(3) -0.2693(2) 0.0353(10) Uani 1 1 d . . . O12 O 1.2240(4) 0.2859(4) -0.1206(3) 0.0478(13) Uani 1 1 d . . . O13 O 1.3152(4) 0.2835(3) 0.2354(2) 0.0359(10) Uani 1 1 d . . . O14 O 1.4868(4) 0.3171(3) 0.2971(2) 0.0377(11) Uani 1 1 d . . . O15 O 0.2854(4) -0.2523(3) -0.3962(2) 0.0296(10) Uani 1 1 d . . . O16 O 0.2760(4) -0.1103(3) -0.5880(3) 0.0278(11) Uani 1 1 d . . . O17 O 0.3869(4) -0.0346(3) -0.4563(2) 0.0238(9) Uani 1 1 d . . . O18 O 0.5977(4) -0.1038(3) -0.3663(2) 0.0245(9) Uani 1 1 d . . . O19 O 0.7393(4) -0.0556(3) -0.2291(2) 0.0354(11) Uani 1 1 d . . . O1W O 0.1215(4) 0.0194(3) -0.4464(3) 0.0543(13) Uani 1 1 d . . . O2W O -0.1015(5) -0.1291(4) -0.3393(4) 0.0778(17) Uani 1 1 d . . . H16O H 0.228(6) -0.084(5) -0.574(4) 0.03(2) Uiso 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 0.0166(4) 0.0412(4) 0.0386(5) -0.0207(3) 0.0001(3) -0.0043(3) Zn2 0.0226(4) 0.0354(4) 0.0329(4) -0.0120(3) -0.0024(3) -0.0067(3) Zn3 0.0216(4) 0.0313(4) 0.0286(4) -0.0155(3) 0.0017(3) -0.0028(3) Zn4 0.0249(4) 0.0375(4) 0.0347(4) -0.0158(3) -0.0006(3) -0.0059(3) Zn5 0.0176(4) 0.0401(4) 0.0373(4) -0.0211(3) -0.0011(3) -0.0028(3) Na 0.0384(17) 0.0711(19) 0.060(2) -0.0319(15) 0.0063(14) 0.0014(14) C1 0.020(3) 0.029(3) 0.042(4) -0.021(3) 0.005(3) -0.003(3) C2 0.020(3) 0.035(3) 0.033(4) -0.018(3) -0.001(3) -0.003(3) C3 0.013(3) 0.036(3) 0.035(4) -0.017(3) 0.000(3) 0.003(3) C4 0.017(3) 0.048(4) 0.061(5) -0.036(4) 0.004(3) 0.003(3) C5 0.027(4) 0.034(4) 0.049(4) -0.027(3) 0.003(3) -0.004(3) C6 0.021(4) 0.042(4) 0.047(4) -0.020(3) -0.001(3) -0.004(3) C7 0.021(4) 0.029(3) 0.033(4) -0.005(3) 0.000(3) -0.002(3) C8 0.018(4) 0.032(4) 0.051(4) -0.018(3) -0.003(3) -0.002(3) C9 0.023(4) 0.057(4) 0.063(5) -0.036(4) 0.004(3) -0.004(3) C10 0.028(4) 0.038(4) 0.041(4) -0.019(3) 0.006(3) -0.002(3) C11 0.026(4) 0.075(5) 0.059(5) -0.043(4) 0.006(3) -0.009(4) C12 0.026(4) 0.059(5) 0.070(5) -0.042(4) 0.012(4) -0.003(3) C13 0.030(4) 0.037(4) 0.027(4) -0.012(3) 0.006(3) -0.004(3) C14 0.026(4) 0.041(4) 0.034(4) -0.011(3) -0.002(3) -0.003(3) C15 0.033(4) 0.033(4) 0.040(4) -0.017(3) 0.006(3) -0.001(3) C16 0.026(4) 0.041(4) 0.031(4) -0.016(3) 0.003(3) 0.001(3) C17 0.044(5) 0.058(5) 0.046(5) -0.022(4) 0.010(4) -0.008(4) C18 0.051(5) 0.081(6) 0.051(5) -0.041(4) 0.021(4) -0.006(4) C19 0.070(6) 0.067(5) 0.058(5) -0.042(4) 0.017(4) -0.016(5) C20 0.049(5) 0.060(5) 0.058(5) -0.040(4) 0.014(4) -0.015(4) C21 0.027(4) 0.044(4) 0.029(4) -0.016(3) 0.001(3) 0.000(3) C22 0.028(4) 0.034(4) 0.043(4) -0.018(3) 0.011(3) -0.008(3) C23 0.018(3) 0.039(4) 0.035(4) -0.019(3) 0.003(3) -0.002(3) C24 0.021(4) 0.045(4) 0.039(4) -0.021(3) 0.002(3) 0.002(3) C25 0.023(4) 0.050(4) 0.036(4) -0.026(3) -0.001(3) -0.002(3) C26 0.018(3) 0.042(4) 0.037(4) -0.024(3) -0.001(3) -0.003(3) C27 0.018(3) 0.038(3) 0.025(3) -0.013(3) 0.002(3) -0.002(3) C28 0.023(4) 0.042(4) 0.036(4) -0.024(3) 0.001(3) -0.003(3) C29 0.026(4) 0.038(4) 0.027(4) -0.013(3) 0.003(3) -0.007(3) C30 0.027(4) 0.037(4) 0.032(4) -0.013(3) 0.002(3) -0.007(3) C31 0.027(4) 0.052(4) 0.050(5) -0.024(4) -0.001(3) -0.003(3) C32 0.033(4) 0.037(4) 0.035(4) -0.018(3) 0.002(3) -0.005(3) C33 0.029(4) 0.046(4) 0.033(4) -0.014(3) -0.007(3) -0.002(3) C34 0.029(4) 0.044(4) 0.041(4) -0.022(3) -0.006(3) 0.007(3) C35 0.027(4) 0.024(3) 0.036(4) -0.013(3) 0.007(3) -0.004(3) C36 0.033(4) 0.051(4) 0.041(4) -0.027(3) -0.006(3) 0.000(3) C37 0.034(4) 0.044(4) 0.043(4) -0.024(3) -0.006(3) 0.006(3) C38 0.034(4) 0.025(3) 0.034(4) -0.014(3) -0.009(3) 0.004(3) C39 0.058(5) 0.046(4) 0.046(5) -0.024(3) -0.012(4) 0.006(4) C40 0.079(6) 0.042(4) 0.071(6) -0.027(4) -0.016(5) 0.015(4) C41 0.096(7) 0.065(6) 0.063(6) -0.044(5) -0.012(5) 0.013(5) C42 0.073(6) 0.054(5) 0.033(4) -0.022(3) -0.009(4) 0.009(4) C43 0.024(4) 0.038(4) 0.042(4) -0.018(3) 0.001(3) 0.003(3) C44 0.025(4) 0.040(4) 0.027(4) -0.012(3) 0.003(3) 0.004(3) C45 0.115(10) 0.087(8) 0.107(9) -0.002(7) -0.048(8) -0.024(7) C46 0.170(15) 0.216(16) 0.092(10) -0.079(11) 0.005(9) -0.028(12) O1 0.014(2) 0.047(3) 0.059(3) -0.030(2) -0.001(2) -0.0002(19) O2 0.022(2) 0.029(2) 0.051(3) -0.021(2) -0.001(2) 0.0014(18) O3 0.026(3) 0.057(3) 0.076(4) -0.049(3) -0.009(2) 0.003(2) O4 0.015(2) 0.052(3) 0.062(3) -0.033(2) 0.002(2) -0.002(2) O5 0.023(3) 0.067(3) 0.078(4) -0.058(3) 0.006(2) -0.004(2) O6 0.031(3) 0.040(2) 0.034(3) -0.019(2) 0.007(2) -0.004(2) O7 0.031(3) 0.051(3) 0.032(3) -0.013(2) 0.005(2) -0.005(2) O8 0.028(3) 0.078(3) 0.073(4) -0.056(3) -0.004(2) -0.002(2) O9 0.016(2) 0.052(3) 0.049(3) -0.032(2) 0.001(2) -0.004(2) O10 0.027(3) 0.059(3) 0.047(3) -0.035(2) 0.015(2) -0.011(2) O11 0.018(2) 0.049(3) 0.047(3) -0.027(2) -0.001(2) 0.000(2) O12 0.021(3) 0.084(4) 0.064(3) -0.058(3) 0.004(2) -0.004(2) O13 0.029(3) 0.039(3) 0.043(3) -0.017(2) -0.009(2) 0.002(2) O14 0.033(3) 0.038(2) 0.040(3) -0.010(2) -0.011(2) -0.003(2) O15 0.017(2) 0.041(2) 0.033(2) -0.0136(19) -0.0043(18) -0.0040(18) O16 0.014(2) 0.039(3) 0.035(3) -0.018(2) 0.004(2) 0.001(2) O17 0.024(2) 0.029(2) 0.020(2) -0.0116(17) 0.0010(17) -0.0046(17) O18 0.023(2) 0.027(2) 0.024(2) -0.0080(17) -0.0015(17) -0.0025(17) O19 0.031(3) 0.040(2) 0.037(3) -0.014(2) -0.008(2) -0.008(2) O1W 0.032(3) 0.055(3) 0.081(4) -0.031(3) 0.000(3) 0.005(2) O2W 0.043(4) 0.100(4) 0.100(5) -0.048(4) 0.005(3) 0.016(3) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O4 1.924(4) . ? Zn1 O15 1.935(4) . ? Zn1 O1 1.971(4) 1_655 ? Zn1 O16 2.013(4) . ? Zn1 Na 3.439(3) . ? Zn2 O15 1.966(3) . ? Zn2 O17 2.055(4) . ? Zn2 O18 2.065(3) . ? Zn2 O14 2.125(4) 2_755 ? Zn2 O6 2.134(4) 2_544 ? Zn2 O2 2.429(4) 1_655 ? Zn2 Zn4 3.0738(9) . ? Zn2 Zn3 3.1467(9) . ? Zn2 Na 3.301(3) . ? Zn3 O17 2.039(4) 2_654 ? Zn3 O10 2.048(4) 1_455 ? Zn3 O18 2.065(4) . ? Zn3 O17 2.111(3) . ? Zn3 O16 2.177(4) 2_654 ? Zn3 O2 2.192(4) 2_554 ? Zn3 Zn3 3.0877(12) 2_654 ? Zn4 O19 1.914(3) . ? Zn4 O7 1.933(4) 2_544 ? Zn4 O18 1.952(4) . ? Zn4 O13 1.990(4) 2_755 ? Zn5 O19 1.966(4) . ? Zn5 O9 1.969(4) . ? Zn5 O11 1.971(4) 1_455 ? Zn5 O16 1.998(4) 2_654 ? Na O15 2.288(5) . ? Na O2W 2.295(6) . ? Na O3 2.380(5) . ? Na O1W 2.449(5) . ? Na O6 2.685(5) 2_544 ? C1 C2 1.384(7) . ? C1 C6 1.399(8) . ? C1 C7 1.473(8) . ? C2 C3 1.370(8) . ? C2 H2 0.9300 . ? C3 C4 1.380(7) . ? C3 C8 1.505(7) . ? C4 C5 1.387(8) . ? C4 H4 0.9300 . ? C5 O5 1.367(6) . ? C5 C6 1.379(8) . ? C6 H6 0.9300 . ? C7 O2 1.268(6) . ? C7 O1 1.271(6) . ? C8 O3 1.248(7) . ? C8 O4 1.262(7) . ? C9 O5 1.414(7) . ? C9 C10 1.504(8) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C15 1.375(8) . ? C10 C11 1.383(9) . ? C11 C12 1.399(8) . ? C11 H11 0.9300 . ? C12 C13 1.397(8) . ? C12 H12 0.9300 . ? C13 C14 1.375(9) . ? C13 C16 1.487(8) . ? C14 C15 1.381(8) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C17 1.381(9) . ? C16 C21 1.401(8) . ? C17 C18 1.365(9) . ? C17 H17 0.9300 . ? C18 C19 1.366(9) . ? C18 H18 0.9300 . ? C19 C20 1.371(9) . ? C19 H19 0.9300 . ? C20 C21 1.387(8) . ? C20 H20 0.9300 . ? C21 C22 1.499(8) . ? C22 O6 1.254(7) . ? C22 O7 1.281(7) . ? C23 C28 1.378(8) . ? C23 C24 1.381(8) . ? C23 C30 1.511(8) . ? C24 C25 1.389(8) . ? C24 H24 0.9300 . ? C25 O12 1.374(6) . ? C25 C26 1.377(8) . ? C26 C27 1.402(7) . ? C26 H26 0.9300 . ? C27 C28 1.375(7) . ? C27 C29 1.487(8) . ? C28 H28 0.9300 . ? C29 O10 1.243(6) . ? C29 O11 1.265(6) . ? C30 O8 1.247(7) . ? C30 O9 1.268(7) . ? C31 O12 1.425(7) . ? C31 C32 1.513(8) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 C33 1.369(9) . ? C32 C37 1.388(8) . ? C33 C34 1.386(8) . ? C33 H33 0.9300 . ? C34 C35 1.375(8) . ? C34 H34 0.9300 . ? C35 C36 1.388(8) . ? C35 C38 1.493(8) . ? C36 C37 1.369(8) . ? C36 H36 0.9300 . ? C37 H37 0.9300 . ? C38 C43 1.379(8) . ? C38 C39 1.396(8) . ? C39 C40 1.371(9) . ? C39 H39 0.9300 . ? C40 C41 1.375(10) . ? C40 H40 0.9300 . ? C41 C42 1.391(10) . ? C41 H41 0.9300 . ? C42 C43 1.394(8) . ? C42 H42 0.9300 . ? C43 C44 1.522(8) . ? C44 O14 1.245(7) . ? C44 O13 1.279(6) . ? C45 O19 1.454(10) . ? C45 C46 1.533(15) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? O1 Zn1 1.971(4) 1_455 ? O2 Zn3 2.192(4) 2_554 ? O2 Zn2 2.429(4) 1_455 ? O6 Zn2 2.134(4) 2_544 ? O6 Na 2.685(5) 2_544 ? O7 Zn4 1.933(4) 2_544 ? O10 Zn3 2.048(4) 1_655 ? O11 Zn5 1.971(4) 1_655 ? O13 Zn4 1.990(4) 2_755 ? O14 Zn2 2.125(4) 2_755 ? O16 Zn5 1.998(4) 2_654 ? O16 Zn3 2.177(4) 2_654 ? O16 H16O 0.69(6) . ? O17 Zn3 2.039(4) 2_654 ? 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 O4 Zn1 O15 114.19(17) . . ? O4 Zn1 O1 113.56(17) . 1_655 ? O15 Zn1 O1 107.53(17) . 1_655 ? O4 Zn1 O16 106.42(18) . . ? O15 Zn1 O16 112.27(17) . . ? O1 Zn1 O16 102.31(18) 1_655 . ? O4 Zn1 Na 91.36(14) . . ? O15 Zn1 Na 39.07(13) . . ? O1 Zn1 Na 146.24(13) 1_655 . ? O16 Zn1 Na 91.20(15) . . ? O15 Zn2 O17 97.85(15) . . ? O15 Zn2 O18 167.98(15) . . ? O17 Zn2 O18 81.33(14) . . ? O15 Zn2 O14 90.33(16) . 2_755 ? O17 Zn2 O14 167.00(16) . 2_755 ? O18 Zn2 O14 88.56(15) . 2_755 ? O15 Zn2 O6 88.54(15) . 2_544 ? O17 Zn2 O6 94.88(15) . 2_544 ? O18 Zn2 O6 103.48(14) . 2_544 ? O14 Zn2 O6 95.42(17) 2_755 2_544 ? O15 Zn2 O2 84.87(14) . 1_655 ? O17 Zn2 O2 79.39(14) . 1_655 ? O18 Zn2 O2 83.20(13) . 1_655 ? O14 Zn2 O2 91.36(15) 2_755 1_655 ? O6 Zn2 O2 170.57(15) 2_544 1_655 ? O15 Zn2 Zn4 149.63(11) . . ? O17 Zn2 Zn4 107.74(9) . . ? O18 Zn2 Zn4 38.73(10) . . ? O14 Zn2 Zn4 67.86(10) 2_755 . ? O6 Zn2 Zn4 73.52(11) 2_544 . ? O2 Zn2 Zn4 115.27(9) 1_655 . ? O15 Zn2 Zn3 139.37(12) . . ? O17 Zn2 Zn3 41.63(9) . . ? O18 Zn2 Zn3 40.38(10) . . ? O14 Zn2 Zn3 128.94(11) 2_755 . ? O6 Zn2 Zn3 96.44(10) 2_544 . ? O2 Zn2 Zn3 84.30(9) 1_655 . ? Zn4 Zn2 Zn3 68.48(2) . . ? O15 Zn2 Na 42.79(13) . . ? O17 Zn2 Na 77.07(11) . . ? O18 Zn2 Na 146.68(12) . . ? O14 Zn2 Na 115.53(12) 2_755 . ? O6 Zn2 Na 54.20(12) 2_544 . ? O2 Zn2 Na 116.79(10) 1_655 . ? Zn4 Zn2 Na 127.65(5) . . ? Zn3 Zn2 Na 111.59(6) . . ? O17 Zn3 O10 174.45(18) 2_654 1_455 ? O17 Zn3 O18 96.36(15) 2_654 . ? O10 Zn3 O18 88.40(16) 1_455 . ? O17 Zn3 O17 83.88(14) 2_654 . ? O10 Zn3 O17 94.18(14) 1_455 . ? O18 Zn3 O17 80.01(14) . . ? O17 Zn3 O16 93.98(16) 2_654 2_654 ? O10 Zn3 O16 88.52(16) 1_455 2_654 ? O18 Zn3 O16 93.87(16) . 2_654 ? O17 Zn3 O16 173.23(17) . 2_654 ? O17 Zn3 O2 85.67(15) 2_654 2_554 ? O10 Zn3 O2 89.28(17) 1_455 2_554 ? O18 Zn3 O2 173.26(14) . 2_554 ? O17 Zn3 O2 93.85(14) . 2_554 ? O16 Zn3 O2 92.40(16) 2_654 2_554 ? O17 Zn3 Zn3 42.83(9) 2_654 2_654 ? O10 Zn3 Zn3 135.00(11) 1_455 2_654 ? O18 Zn3 Zn3 87.39(10) . 2_654 ? O17 Zn3 Zn3 41.05(10) . 2_654 ? O16 Zn3 Zn3 136.46(13) 2_654 2_654 ? O2 Zn3 Zn3 89.77(10) 2_554 2_654 ? O17 Zn3 Zn2 95.71(9) 2_654 . ? O10 Zn3 Zn2 86.06(11) 1_455 . ? O18 Zn3 Zn2 40.38(9) . . ? O17 Zn3 Zn2 40.30(10) . . ? O16 Zn3 Zn2 133.98(13) 2_654 . ? O2 Zn3 Zn2 133.11(10) 2_554 . ? Zn3 Zn3 Zn2 62.88(2) 2_654 . ? O19 Zn4 O7 114.71(18) . 2_544 ? O19 Zn4 O18 107.02(16) . . ? O7 Zn4 O18 117.91(17) 2_544 . ? O19 Zn4 O13 111.98(17) . 2_755 ? O7 Zn4 O13 109.03(17) 2_544 2_755 ? O18 Zn4 O13 94.49(16) . 2_755 ? O19 Zn4 Zn2 146.31(13) . . ? O7 Zn4 Zn2 82.40(12) 2_544 . ? O18 Zn4 Zn2 41.46(10) . . ? O13 Zn4 Zn2 86.76(11) 2_755 . ? O19 Zn5 O9 106.60(17) . . ? O19 Zn5 O11 105.81(17) . 1_455 ? O9 Zn5 O11 108.96(16) . 1_455 ? O19 Zn5 O16 110.68(17) . 2_654 ? O9 Zn5 O16 121.30(17) . 2_654 ? O11 Zn5 O16 102.48(18) 1_455 2_654 ? O15 Na O2W 159.8(2) . . ? O15 Na O3 83.09(16) . . ? O2W Na O3 83.65(19) . . ? O15 Na O1W 110.17(18) . . ? O2W Na O1W 86.2(2) . . ? O3 Na O1W 95.39(19) . . ? O15 Na O6 69.82(14) . 2_544 ? O2W Na O6 123.4(2) . 2_544 ? O3 Na O6 152.66(18) . 2_544 ? O1W Na O6 90.72(16) . 2_544 ? O15 Na Zn2 35.71(9) . . ? O2W Na Zn2 162.55(17) . . ? O3 Na Zn2 113.33(14) . . ? O1W Na Zn2 88.13(13) . . ? O6 Na Zn2 40.13(9) 2_544 . ? O15 Na Zn1 32.21(10) . . ? O2W Na Zn1 137.81(17) . . ? O3 Na Zn1 54.16(12) . . ? O1W Na Zn1 96.60(14) . . ? O6 Na Zn1 98.70(12) 2_544 . ? Zn2 Na Zn1 59.29(5) . . ? C2 C1 C6 118.8(5) . . ? C2 C1 C7 121.0(5) . . ? C6 C1 C7 120.1(5) . . ? C3 C2 C1 120.9(5) . . ? C3 C2 H2 119.6 . . ? C1 C2 H2 119.6 . . ? C2 C3 C4 120.1(5) . . ? C2 C3 C8 121.4(5) . . ? C4 C3 C8 118.4(5) . . ? C3 C4 C5 120.2(6) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? O5 C5 C6 117.4(5) . . ? O5 C5 C4 123.0(6) . . ? C6 C5 C4 119.6(5) . . ? C5 C6 C1 120.3(5) . . ? C5 C6 H6 119.8 . . ? C1 C6 H6 119.8 . . ? O2 C7 O1 123.6(6) . . ? O2 C7 C1 119.0(5) . . ? O1 C7 C1 117.4(5) . . ? O3 C8 O4 123.9(5) . . ? O3 C8 C3 120.3(6) . . ? O4 C8 C3 115.9(5) . . ? O5 C9 C10 109.3(5) . . ? O5 C9 H9A 109.8 . . ? C10 C9 H9A 109.8 . . ? O5 C9 H9B 109.8 . . ? C10 C9 H9B 109.8 . . ? H9A C9 H9B 108.3 . . ? C15 C10 C11 118.6(6) . . ? C15 C10 C9 123.7(6) . . ? C11 C10 C9 117.7(6) . . ? C10 C11 C12 120.5(6) . . ? C10 C11 H11 119.7 . . ? C12 C11 H11 119.7 . . ? C13 C12 C11 120.6(6) . . ? C13 C12 H12 119.7 . . ? C11 C12 H12 119.7 . . ? C14 C13 C12 117.5(5) . . ? C14 C13 C16 122.8(5) . . ? C12 C13 C16 119.8(6) . . ? C13 C14 C15 121.9(6) . . ? C13 C14 H14 119.1 . . ? C15 C14 H14 119.1 . . ? C10 C15 C14 120.9(6) . . ? C10 C15 H15 119.6 . . ? C14 C15 H15 119.6 . . ? C17 C16 C21 118.2(5) . . ? C17 C16 C13 119.4(5) . . ? C21 C16 C13 122.4(5) . . ? C18 C17 C16 122.0(6) . . ? C18 C17 H17 119.0 . . ? C16 C17 H17 119.0 . . ? C17 C18 C19 120.0(7) . . ? C17 C18 H18 120.0 . . ? C19 C18 H18 120.0 . . ? C18 C19 C20 119.4(6) . . ? C18 C19 H19 120.3 . . ? C20 C19 H19 120.3 . . ? C19 C20 C21 121.5(6) . . ? C19 C20 H20 119.3 . . ? C21 C20 H20 119.3 . . ? C20 C21 C16 118.8(6) . . ? C20 C21 C22 117.9(5) . . ? C16 C21 C22 123.2(5) . . ? O6 C22 O7 124.8(6) . . ? O6 C22 C21 121.1(6) . . ? O7 C22 C21 114.1(5) . . ? C28 C23 C24 119.5(5) . . ? C28 C23 C30 120.0(5) . . ? C24 C23 C30 120.6(5) . . ? C23 C24 C25 120.0(6) . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? O12 C25 C26 123.5(5) . . ? O12 C25 C24 116.3(5) . . ? C26 C25 C24 120.2(5) . . ? C25 C26 C27 119.9(5) . . ? C25 C26 H26 120.0 . . ? C27 C26 H26 120.0 . . ? C28 C27 C26 118.9(5) . . ? C28 C27 C29 121.5(5) . . ? C26 C27 C29 119.5(5) . . ? C27 C28 C23 121.4(5) . . ? C27 C28 H28 119.3 . . ? C23 C28 H28 119.3 . . ? O10 C29 O11 124.6(6) . . ? O10 C29 C27 117.2(5) . . ? O11 C29 C27 118.2(5) . . ? O8 C30 O9 122.4(5) . . ? O8 C30 C23 118.9(6) . . ? O9 C30 C23 118.7(5) . . ? O12 C31 C32 111.3(5) . . ? O12 C31 H31A 109.4 . . ? C32 C31 H31A 109.4 . . ? O12 C31 H31B 109.4 . . ? C32 C31 H31B 109.4 . . ? H31A C31 H31B 108.0 . . ? C33 C32 C37 119.8(5) . . ? C33 C32 C31 124.0(6) . . ? C37 C32 C31 116.2(6) . . ? C32 C33 C34 120.2(6) . . ? C32 C33 H33 119.9 . . ? C34 C33 H33 119.9 . . ? C35 C34 C33 121.0(6) . . ? C35 C34 H34 119.5 . . ? C33 C34 H34 119.5 . . ? C34 C35 C36 117.7(5) . . ? C34 C35 C38 122.8(6) . . ? C36 C35 C38 119.6(5) . . ? C37 C36 C35 122.2(6) . . ? C37 C36 H36 118.9 . . ? C35 C36 H36 118.9 . . ? C36 C37 C32 119.0(6) . . ? C36 C37 H37 120.5 . . ? C32 C37 H37 120.5 . . ? C43 C38 C39 117.8(5) . . ? C43 C38 C35 122.4(5) . . ? C39 C38 C35 119.7(5) . . ? C40 C39 C38 121.3(7) . . ? C40 C39 H39 119.3 . . ? C38 C39 H39 119.3 . . ? C39 C40 C41 120.1(7) . . ? C39 C40 H40 120.0 . . ? C41 C40 H40 120.0 . . ? C40 C41 C42 120.4(7) . . ? C40 C41 H41 119.8 . . ? C42 C41 H41 119.8 . . ? C41 C42 C43 118.6(7) . . ? C41 C42 H42 120.7 . . ? C43 C42 H42 120.7 . . ? C38 C43 C42 121.8(6) . . ? C38 C43 C44 122.9(5) . . ? C42 C43 C44 115.3(6) . . ? O14 C44 O13 125.0(6) . . ? O14 C44 C43 118.7(5) . . ? O13 C44 C43 116.3(5) . . ? O19 C45 C46 114.3(10) . . ? O19 C45 H45A 108.7 . . ? C46 C45 H45A 108.7 . . ? O19 C45 H45B 108.7 . . ? C46 C45 H45B 108.7 . . ? H45A C45 H45B 107.6 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C7 O1 Zn1 112.7(4) . 1_455 ? C7 O2 Zn3 122.7(4) . 2_554 ? C7 O2 Zn2 130.7(3) . 1_455 ? Zn3 O2 Zn2 89.31(14) 2_554 1_455 ? C8 O3 Na 143.4(4) . . ? C8 O4 Zn1 113.1(3) . . ? C5 O5 C9 116.5(4) . . ? C22 O6 Zn2 129.0(4) . 2_544 ? C22 O6 Na 142.8(4) . 2_544 ? Zn2 O6 Na 85.67(14) 2_544 2_544 ? C22 O7 Zn4 127.2(4) . 2_544 ? C30 O9 Zn5 107.6(3) . . ? C29 O10 Zn3 143.2(4) . 1_655 ? C29 O11 Zn5 117.9(4) . 1_655 ? C25 O12 C31 115.6(5) . . ? C44 O13 Zn4 116.7(4) . 2_755 ? C44 O14 Zn2 136.9(4) . 2_755 ? Zn1 O15 Zn2 117.50(18) . . ? Zn1 O15 Na 108.73(19) . . ? Zn2 O15 Na 101.49(17) . . ? Zn5 O16 Zn1 119.5(2) 2_654 . ? Zn5 O16 Zn3 111.7(2) 2_654 2_654 ? Zn1 O16 Zn3 104.4(2) . 2_654 ? Zn5 O16 H16O 113(6) 2_654 . ? Zn1 O16 H16O 103(6) . . ? Zn3 O16 H16O 103(5) 2_654 . ? Zn3 O17 Zn2 105.17(17) 2_654 . ? Zn3 O17 Zn3 96.12(14) 2_654 . ? Zn2 O17 Zn3 98.08(15) . . ? Zn4 O18 Zn2 99.81(15) . . ? Zn4 O18 Zn3 121.21(18) . . ? Zn2 O18 Zn3 99.25(16) . . ? C45 O19 Zn4 115.8(4) . . ? C45 O19 Zn5 117.4(4) . . ? Zn4 O19 Zn5 119.6(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O15 Zn2 Zn3 O17 -68.3(2) . . . 2_654 ? O17 Zn2 Zn3 O17 -73.5(2) . . . 2_654 ? O18 Zn2 Zn3 O17 93.11(19) . . . 2_654 ? O14 Zn2 Zn3 O17 94.04(19) 2_755 . . 2_654 ? O6 Zn2 Zn3 O17 -163.64(16) 2_544 . . 2_654 ? O2 Zn2 Zn3 O17 6.91(14) 1_655 . . 2_654 ? Zn4 Zn2 Zn3 O17 126.94(11) . . . 2_654 ? Na Zn2 Zn3 O17 -109.68(12) . . . 2_654 ? O15 Zn2 Zn3 O10 106.4(2) . . . 1_455 ? O17 Zn2 Zn3 O10 101.2(2) . . . 1_455 ? O18 Zn2 Zn3 O10 -92.2(2) . . . 1_455 ? O14 Zn2 Zn3 O10 -91.2(2) 2_755 . . 1_455 ? O6 Zn2 Zn3 O10 11.08(17) 2_544 . . 1_455 ? O2 Zn2 Zn3 O10 -178.37(16) 1_655 . . 1_455 ? Zn4 Zn2 Zn3 O10 -58.34(13) . . . 1_455 ? Na Zn2 Zn3 O10 65.04(14) . . . 1_455 ? O15 Zn2 Zn3 O18 -161.5(2) . . . . ? O17 Zn2 Zn3 O18 -166.6(2) . . . . ? O14 Zn2 Zn3 O18 0.9(2) 2_755 . . . ? O6 Zn2 Zn3 O18 103.25(19) 2_544 . . . ? O2 Zn2 Zn3 O18 -86.20(18) 1_655 . . . ? Zn4 Zn2 Zn3 O18 33.83(15) . . . . ? Na Zn2 Zn3 O18 157.21(16) . . . . ? O15 Zn2 Zn3 O17 5.2(2) . . . . ? O18 Zn2 Zn3 O17 166.6(2) . . . . ? O14 Zn2 Zn3 O17 167.6(2) 2_755 . . . ? O6 Zn2 Zn3 O17 -90.10(19) 2_544 . . . ? O2 Zn2 Zn3 O17 80.44(18) 1_655 . . . ? Zn4 Zn2 Zn3 O17 -159.52(15) . . . . ? Na Zn2 Zn3 O17 -36.15(16) . . . . ? O15 Zn2 Zn3 O16 -169.5(2) . . . 2_654 ? O17 Zn2 Zn3 O16 -174.7(2) . . . 2_654 ? O18 Zn2 Zn3 O16 -8.0(2) . . . 2_654 ? O14 Zn2 Zn3 O16 -7.1(2) 2_755 . . 2_654 ? O6 Zn2 Zn3 O16 95.2(2) 2_544 . . 2_654 ? O2 Zn2 Zn3 O16 -94.2(2) 1_655 . . 2_654 ? Zn4 Zn2 Zn3 O16 25.79(18) . . . 2_654 ? Na Zn2 Zn3 O16 149.16(18) . . . 2_654 ? O15 Zn2 Zn3 O2 21.1(2) . . . 2_554 ? O17 Zn2 Zn3 O2 15.9(2) . . . 2_554 ? O18 Zn2 Zn3 O2 -177.5(2) . . . 2_554 ? O14 Zn2 Zn3 O2 -176.5(2) 2_755 . . 2_554 ? O6 Zn2 Zn3 O2 -74.23(19) 2_544 . . 2_554 ? O2 Zn2 Zn3 O2 96.32(17) 1_655 . . 2_554 ? Zn4 Zn2 Zn3 O2 -143.65(15) . . . 2_554 ? Na Zn2 Zn3 O2 -20.27(16) . . . 2_554 ? O15 Zn2 Zn3 Zn3 -39.89(18) . . . 2_654 ? O17 Zn2 Zn3 Zn3 -45.08(15) . . . 2_654 ? O18 Zn2 Zn3 Zn3 121.56(16) . . . 2_654 ? O14 Zn2 Zn3 Zn3 122.49(15) 2_755 . . 2_654 ? O6 Zn2 Zn3 Zn3 -135.18(12) 2_544 . . 2_654 ? O2 Zn2 Zn3 Zn3 35.36(10) 1_655 . . 2_654 ? Zn4 Zn2 Zn3 Zn3 155.40(3) . . . 2_654 ? Na Zn2 Zn3 Zn3 -81.23(6) . . . 2_654 ? O15 Zn2 Zn4 O19 -169.7(3) . . . . ? O17 Zn2 Zn4 O19 -23.6(3) . . . . ? O18 Zn2 Zn4 O19 25.7(3) . . . . ? O14 Zn2 Zn4 O19 143.4(3) 2_755 . . . ? O6 Zn2 Zn4 O19 -113.5(3) 2_544 . . . ? O2 Zn2 Zn4 O19 62.8(3) 1_655 . . . ? Zn3 Zn2 Zn4 O19 -9.5(2) . . . . ? Na Zn2 Zn4 O19 -110.8(3) . . . . ? O15 Zn2 Zn4 O7 -45.6(3) . . . 2_544 ? O17 Zn2 Zn4 O7 100.46(17) . . . 2_544 ? O18 Zn2 Zn4 O7 149.8(2) . . . 2_544 ? O14 Zn2 Zn4 O7 -92.56(18) 2_755 . . 2_544 ? O6 Zn2 Zn4 O7 10.54(17) 2_544 . . 2_544 ? O2 Zn2 Zn4 O7 -173.14(16) 1_655 . . 2_544 ? Zn3 Zn2 Zn4 O7 114.58(13) . . . 2_544 ? Na Zn2 Zn4 O7 13.32(15) . . . 2_544 ? O15 Zn2 Zn4 O18 164.6(3) . . . . ? O17 Zn2 Zn4 O18 -49.3(2) . . . . ? O14 Zn2 Zn4 O18 117.7(2) 2_755 . . . ? O6 Zn2 Zn4 O18 -139.2(2) 2_544 . . . ? O2 Zn2 Zn4 O18 37.1(2) 1_655 . . . ? Zn3 Zn2 Zn4 O18 -35.21(17) . . . . ? Na Zn2 Zn4 O18 -136.46(18) . . . . ? O15 Zn2 Zn4 O13 64.1(3) . . . 2_755 ? O17 Zn2 Zn4 O13 -149.85(16) . . . 2_755 ? O18 Zn2 Zn4 O13 -100.5(2) . . . 2_755 ? O14 Zn2 Zn4 O13 17.13(17) 2_755 . . 2_755 ? O6 Zn2 Zn4 O13 120.24(16) 2_544 . . 2_755 ? O2 Zn2 Zn4 O13 -63.44(16) 1_655 . . 2_755 ? Zn3 Zn2 Zn4 O13 -135.73(12) . . . 2_755 ? Na Zn2 Zn4 O13 123.02(14) . . . 2_755 ? O17 Zn2 Na O15 117.0(2) . . . . ? O18 Zn2 Na O15 167.9(2) . . . . ? O14 Zn2 Na O15 -59.6(2) 2_755 . . . ? O6 Zn2 Na O15 -137.1(2) 2_544 . . . ? O2 Zn2 Na O15 46.1(2) 1_655 . . . ? Zn4 Zn2 Na O15 -140.41(17) . . . . ? Zn3 Zn2 Na O15 140.72(17) . . . . ? O15 Zn2 Na O2W 159.6(7) . . . . ? O17 Zn2 Na O2W -83.4(6) . . . . ? O18 Zn2 Na O2W -32.5(7) . . . . ? O14 Zn2 Na O2W 100.0(6) 2_755 . . . ? O6 Zn2 Na O2W 22.4(6) 2_544 . . . ? O2 Zn2 Na O2W -154.3(6) 1_655 . . . ? Zn4 Zn2 Na O2W 19.2(7) . . . . ? Zn3 Zn2 Na O2W -59.7(6) . . . . ? O15 Zn2 Na O3 -34.5(2) . . . . ? O17 Zn2 Na O3 82.55(18) . . . . ? O18 Zn2 Na O3 133.4(2) . . . . ? O14 Zn2 Na O3 -94.0(2) 2_755 . . . ? O6 Zn2 Na O3 -171.6(2) 2_544 . . . ? O2 Zn2 Na O3 11.7(2) 1_655 . . . ? Zn4 Zn2 Na O3 -174.88(14) . . . . ? Zn3 Zn2 Na O3 106.26(15) . . . . ? O15 Zn2 Na O1W -129.5(2) . . . . ? O17 Zn2 Na O1W -12.52(16) . . . . ? O18 Zn2 Na O1W 38.4(3) . . . . ? O14 Zn2 Na O1W 170.90(17) 2_755 . . . ? O6 Zn2 Na O1W 93.34(19) 2_544 . . . ? O2 Zn2 Na O1W -83.40(17) 1_655 . . . ? Zn4 Zn2 Na O1W 90.05(14) . . . . ? Zn3 Zn2 Na O1W 11.19(14) . . . . ? O15 Zn2 Na O6 137.1(2) . . . 2_544 ? O17 Zn2 Na O6 -105.86(17) . . . 2_544 ? O18 Zn2 Na O6 -55.0(2) . . . 2_544 ? O14 Zn2 Na O6 77.56(18) 2_755 . . 2_544 ? O2 Zn2 Na O6 -176.74(17) 1_655 . . 2_544 ? Zn4 Zn2 Na O6 -3.29(15) . . . 2_544 ? Zn3 Zn2 Na O6 -82.15(14) . . . 2_544 ? O15 Zn2 Na Zn1 -30.73(17) . . . . ? O17 Zn2 Na Zn1 86.29(10) . . . . ? O18 Zn2 Na Zn1 137.18(19) . . . . ? O14 Zn2 Na Zn1 -90.30(13) 2_755 . . . ? O6 Zn2 Na Zn1 -167.85(15) 2_544 . . . ? O2 Zn2 Na Zn1 15.40(11) 1_655 . . . ? Zn4 Zn2 Na Zn1 -171.14(4) . . . . ? Zn3 Zn2 Na Zn1 110.00(4) . . . . ? O4 Zn1 Na O15 128.4(2) . . . . ? O1 Zn1 Na O15 -10.6(3) 1_655 . . . ? O16 Zn1 Na O15 -125.1(2) . . . . ? O4 Zn1 Na O2W -22.1(3) . . . . ? O15 Zn1 Na O2W -150.5(3) . . . . ? O1 Zn1 Na O2W -161.2(3) 1_655 . . . ? O16 Zn1 Na O2W 84.3(3) . . . . ? O4 Zn1 Na O3 -21.8(2) . . . . ? O15 Zn1 Na O3 -150.2(2) . . . . ? O1 Zn1 Na O3 -160.8(3) 1_655 . . . ? O16 Zn1 Na O3 84.65(19) . . . . ? O4 Zn1 Na O1W -113.70(19) . . . . ? O15 Zn1 Na O1W 117.9(2) . . . . ? O1 Zn1 Na O1W 107.3(3) 1_655 . . . ? O16 Zn1 Na O1W -7.25(17) . . . . ? O4 Zn1 Na O6 154.55(18) . . . 2_544 ? O15 Zn1 Na O6 26.14(18) . . . 2_544 ? O1 Zn1 Na O6 15.5(3) 1_655 . . 2_544 ? O16 Zn1 Na O6 -99.00(16) . . . 2_544 ? O4 Zn1 Na Zn2 162.44(14) . . . . ? O15 Zn1 Na Zn2 34.03(17) . . . . ? O1 Zn1 Na Zn2 23.4(2) 1_655 . . . ? O16 Zn1 Na Zn2 -91.11(12) . . . . ? C6 C1 C2 C3 1.2(9) . . . . ? C7 C1 C2 C3 -175.2(5) . . . . ? C1 C2 C3 C4 -0.1(9) . . . . ? C1 C2 C3 C8 176.8(5) . . . . ? C2 C3 C4 C5 0.3(9) . . . . ? C8 C3 C4 C5 -176.7(6) . . . . ? C3 C4 C5 O5 177.7(6) . . . . ? C3 C4 C5 C6 -1.6(10) . . . . ? O5 C5 C6 C1 -176.6(6) . . . . ? C4 C5 C6 C1 2.8(10) . . . . ? C2 C1 C6 C5 -2.5(9) . . . . ? C7 C1 C6 C5 173.9(6) . . . . ? C2 C1 C7 O2 10.8(9) . . . . ? C6 C1 C7 O2 -165.6(5) . . . . ? C2 C1 C7 O1 -171.0(5) . . . . ? C6 C1 C7 O1 12.7(8) . . . . ? C2 C3 C8 O3 -3.6(9) . . . . ? C4 C3 C8 O3 173.3(6) . . . . ? C2 C3 C8 O4 177.4(6) . . . . ? C4 C3 C8 O4 -5.7(8) . . . . ? O5 C9 C10 C15 18.1(9) . . . . ? O5 C9 C10 C11 -159.6(6) . . . . ? C15 C10 C11 C12 -0.8(10) . . . . ? C9 C10 C11 C12 177.1(6) . . . . ? C10 C11 C12 C13 -2.3(11) . . . . ? C11 C12 C13 C14 4.4(10) . . . . ? C11 C12 C13 C16 -175.9(6) . . . . ? C12 C13 C14 C15 -3.5(9) . . . . ? C16 C13 C14 C15 176.8(6) . . . . ? C11 C10 C15 C14 1.7(10) . . . . ? C9 C10 C15 C14 -176.0(6) . . . . ? C13 C14 C15 C10 0.5(9) . . . . ? C14 C13 C16 C17 135.3(7) . . . . ? C12 C13 C16 C17 -44.4(9) . . . . ? C14 C13 C16 C21 -43.9(9) . . . . ? C12 C13 C16 C21 136.4(7) . . . . ? C21 C16 C17 C18 -0.3(11) . . . . ? C13 C16 C17 C18 -179.5(7) . . . . ? C16 C17 C18 C19 0.2(12) . . . . ? C17 C18 C19 C20 1.7(13) . . . . ? C18 C19 C20 C21 -3.5(13) . . . . ? C19 C20 C21 C16 3.4(11) . . . . ? C19 C20 C21 C22 -177.5(7) . . . . ? C17 C16 C21 C20 -1.5(9) . . . . ? C13 C16 C21 C20 177.7(6) . . . . ? C17 C16 C21 C22 179.5(6) . . . . ? C13 C16 C21 C22 -1.3(10) . . . . ? C20 C21 C22 O6 132.5(7) . . . . ? C16 C21 C22 O6 -48.4(9) . . . . ? C20 C21 C22 O7 -48.4(8) . . . . ? C16 C21 C22 O7 130.7(6) . . . . ? C28 C23 C24 C25 1.3(9) . . . . ? C30 C23 C24 C25 -179.7(6) . . . . ? C23 C24 C25 O12 -179.3(6) . . . . ? C23 C24 C25 C26 0.2(10) . . . . ? O12 C25 C26 C27 179.0(6) . . . . ? C24 C25 C26 C27 -0.4(10) . . . . ? C25 C26 C27 C28 -0.8(9) . . . . ? C25 C26 C27 C29 -179.3(6) . . . . ? C26 C27 C28 C23 2.3(9) . . . . ? C29 C27 C28 C23 -179.2(6) . . . . ? C24 C23 C28 C27 -2.5(9) . . . . ? C30 C23 C28 C27 178.4(5) . . . . ? C28 C27 C29 O10 -1.6(9) . . . . ? C26 C27 C29 O10 176.9(5) . . . . ? C28 C27 C29 O11 177.1(5) . . . . ? C26 C27 C29 O11 -4.4(9) . . . . ? C28 C23 C30 O8 2.8(9) . . . . ? C24 C23 C30 O8 -176.2(6) . . . . ? C28 C23 C30 O9 -176.9(6) . . . . ? C24 C23 C30 O9 4.1(9) . . . . ? O12 C31 C32 C33 -29.5(9) . . . . ? O12 C31 C32 C37 153.0(6) . . . . ? C37 C32 C33 C34 -0.7(9) . . . . ? C31 C32 C33 C34 -178.1(6) . . . . ? C32 C33 C34 C35 0.6(9) . . . . ? C33 C34 C35 C36 0.7(9) . . . . ? C33 C34 C35 C38 -179.7(5) . . . . ? C34 C35 C36 C37 -1.9(9) . . . . ? C38 C35 C36 C37 178.6(6) . . . . ? C35 C36 C37 C32 1.7(10) . . . . ? C33 C32 C37 C36 -0.4(10) . . . . ? C31 C32 C37 C36 177.2(6) . . . . ? C34 C35 C38 C43 135.2(6) . . . . ? C36 C35 C38 C43 -45.2(8) . . . . ? C34 C35 C38 C39 -47.6(9) . . . . ? C36 C35 C38 C39 132.0(6) . . . . ? C43 C38 C39 C40 0.5(10) . . . . ? C35 C38 C39 C40 -176.8(7) . . . . ? C38 C39 C40 C41 0.3(12) . . . . ? C39 C40 C41 C42 0.2(13) . . . . ? C40 C41 C42 C43 -1.4(12) . . . . ? C39 C38 C43 C42 -1.8(9) . . . . ? C35 C38 C43 C42 175.5(6) . . . . ? C39 C38 C43 C44 176.1(6) . . . . ? C35 C38 C43 C44 -6.6(9) . . . . ? C41 C42 C43 C38 2.3(11) . . . . ? C41 C42 C43 C44 -175.8(7) . . . . ? C38 C43 C44 O14 136.9(6) . . . . ? C42 C43 C44 O14 -45.0(8) . . . . ? C38 C43 C44 O13 -44.0(8) . . . . ? C42 C43 C44 O13 134.1(6) . . . . ? O2 C7 O1 Zn1 -2.6(7) . . . 1_455 ? C1 C7 O1 Zn1 179.2(4) . . . 1_455 ? O1 C7 O2 Zn3 -64.8(7) . . . 2_554 ? C1 C7 O2 Zn3 113.4(5) . . . 2_554 ? O1 C7 O2 Zn2 57.4(8) . . . 1_455 ? C1 C7 O2 Zn2 -124.4(5) . . . 1_455 ? O4 C8 O3 Na -42.7(11) . . . . ? C3 C8 O3 Na 138.4(6) . . . . ? O15 Na O3 C8 28.2(7) . . . . ? O2W Na O3 C8 -136.6(7) . . . . ? O1W Na O3 C8 137.9(7) . . . . ? O6 Na O3 C8 35.8(9) 2_544 . . . ? Zn2 Na O3 C8 47.6(7) . . . . ? Zn1 Na O3 C8 43.6(7) . . . . ? O3 C8 O4 Zn1 -5.4(8) . . . . ? C3 C8 O4 Zn1 173.6(4) . . . . ? O15 Zn1 O4 C8 54.2(5) . . . . ? O1 Zn1 O4 C8 178.0(4) 1_655 . . . ? O16 Zn1 O4 C8 -70.2(5) . . . . ? Na Zn1 O4 C8 21.5(4) . . . . ? C6 C5 O5 C9 167.6(6) . . . . ? C4 C5 O5 C9 -11.7(9) . . . . ? C10 C9 O5 C5 -176.4(5) . . . . ? O7 C22 O6 Zn2 -17.6(9) . . . 2_544 ? C21 C22 O6 Zn2 161.4(4) . . . 2_544 ? O7 C22 O6 Na -172.7(4) . . . 2_544 ? C21 C22 O6 Na 6.3(10) . . . 2_544 ? O6 C22 O7 Zn4 -0.5(9) . . . 2_544 ? C21 C22 O7 Zn4 -179.5(4) . . . 2_544 ? O8 C30 O9 Zn5 4.3(7) . . . . ? C23 C30 O9 Zn5 -175.9(4) . . . . ? O19 Zn5 O9 C30 72.4(4) . . . . ? O11 Zn5 O9 C30 -173.8(4) 1_455 . . . ? O16 Zn5 O9 C30 -55.4(5) 2_654 . . . ? O11 C29 O10 Zn3 -38.8(11) . . . 1_655 ? C27 C29 O10 Zn3 139.8(5) . . . 1_655 ? O10 C29 O11 Zn5 -11.7(8) . . . 1_655 ? C27 C29 O11 Zn5 169.8(4) . . . 1_655 ? C26 C25 O12 C31 2.1(9) . . . . ? C24 C25 O12 C31 -178.5(6) . . . . ? C32 C31 O12 C25 -175.5(5) . . . . ? O14 C44 O13 Zn4 -15.2(8) . . . 2_755 ? C43 C44 O13 Zn4 165.8(4) . . . 2_755 ? O13 C44 O14 Zn2 -13.6(10) . . . 2_755 ? C43 C44 O14 Zn2 165.4(4) . . . 2_755 ? O4 Zn1 O15 Zn2 -173.6(2) . . . . ? O1 Zn1 O15 Zn2 59.4(2) 1_655 . . . ? O16 Zn1 O15 Zn2 -52.4(3) . . . . ? Na Zn1 O15 Zn2 -114.4(3) . . . . ? O4 Zn1 O15 Na -59.2(2) . . . . ? O1 Zn1 O15 Na 173.84(17) 1_655 . . . ? O16 Zn1 O15 Na 62.1(2) . . . . ? O17 Zn2 O15 Zn1 57.1(2) . . . . ? O18 Zn2 O15 Zn1 -28.1(9) . . . . ? O14 Zn2 O15 Zn1 -112.7(2) 2_755 . . . ? O6 Zn2 O15 Zn1 151.9(2) 2_544 . . . ? O2 Zn2 O15 Zn1 -21.4(2) 1_655 . . . ? Zn4 Zn2 O15 Zn1 -155.35(10) . . . . ? Zn3 Zn2 O15 Zn1 53.7(3) . . . . ? Na Zn2 O15 Zn1 118.4(3) . . . . ? O17 Zn2 O15 Na -61.22(18) . . . . ? O18 Zn2 O15 Na -146.5(7) . . . . ? O14 Zn2 O15 Na 128.91(18) 2_755 . . . ? O6 Zn2 O15 Na 33.50(18) 2_544 . . . ? O2 Zn2 O15 Na -139.75(18) 1_655 . . . ? Zn4 Zn2 O15 Na 86.3(3) . . . . ? Zn3 Zn2 O15 Na -64.7(2) . . . . ? O2W Na O15 Zn1 73.2(7) . . . . ? O3 Na O15 Zn1 23.94(19) . . . . ? O1W Na O15 Zn1 -69.3(2) . . . . ? O6 Na O15 Zn1 -152.35(19) 2_544 . . . ? Zn2 Na O15 Zn1 -124.5(2) . . . . ? O2W Na O15 Zn2 -162.3(6) . . . . ? O3 Na O15 Zn2 148.44(19) . . . . ? O1W Na O15 Zn2 55.2(2) . . . . ? O6 Na O15 Zn2 -27.85(15) 2_544 . . . ? Zn1 Na O15 Zn2 124.5(2) . . . . ? O4 Zn1 O16 Zn5 -52.6(3) . . . 2_654 ? O15 Zn1 O16 Zn5 -178.3(2) . . . 2_654 ? O1 Zn1 O16 Zn5 66.8(3) 1_655 . . 2_654 ? Na Zn1 O16 Zn5 -144.4(2) . . . 2_654 ? O4 Zn1 O16 Zn3 -178.37(18) . . . 2_654 ? O15 Zn1 O16 Zn3 56.0(2) . . . 2_654 ? O1 Zn1 O16 Zn3 -59.0(2) 1_655 . . 2_654 ? Na Zn1 O16 Zn3 89.86(17) . . . 2_654 ? O15 Zn2 O17 Zn3 -77.97(17) . . . 2_654 ? O18 Zn2 O17 Zn3 89.92(16) . . . 2_654 ? O14 Zn2 O17 Zn3 50.5(7) 2_755 . . 2_654 ? O6 Zn2 O17 Zn3 -167.16(15) 2_544 . . 2_654 ? O2 Zn2 O17 Zn3 5.27(14) 1_655 . . 2_654 ? Zn4 Zn2 O17 Zn3 118.60(11) . . . 2_654 ? Zn3 Zn2 O17 Zn3 98.63(19) . . . 2_654 ? Na Zn2 O17 Zn3 -115.62(14) . . . 2_654 ? O15 Zn2 O17 Zn3 -176.59(15) . . . . ? O18 Zn2 O17 Zn3 -8.71(14) . . . . ? O14 Zn2 O17 Zn3 -48.1(7) 2_755 . . . ? O6 Zn2 O17 Zn3 94.21(15) 2_544 . . . ? O2 Zn2 O17 Zn3 -93.35(15) 1_655 . . . ? Zn4 Zn2 O17 Zn3 19.98(15) . . . . ? Na Zn2 O17 Zn3 145.75(14) . . . . ? O17 Zn3 O17 Zn3 0.0 2_654 . . 2_654 ? O10 Zn3 O17 Zn3 174.78(18) 1_455 . . 2_654 ? O18 Zn3 O17 Zn3 -97.58(16) . . . 2_654 ? O16 Zn3 O17 Zn3 -71.9(13) 2_654 . . 2_654 ? O2 Zn3 O17 Zn3 85.22(16) 2_554 . . 2_654 ? Zn2 Zn3 O17 Zn3 -106.32(19) . . . 2_654 ? O17 Zn3 O17 Zn2 106.32(19) 2_654 . . . ? O10 Zn3 O17 Zn2 -78.90(18) 1_455 . . . ? O18 Zn3 O17 Zn2 8.74(14) . . . . ? O16 Zn3 O17 Zn2 34.4(14) 2_654 . . . ? O2 Zn3 O17 Zn2 -168.45(15) 2_554 . . . ? Zn3 Zn3 O17 Zn2 106.32(19) 2_654 . . . ? O19 Zn4 O18 Zn2 -165.43(17) . . . . ? O7 Zn4 O18 Zn2 -34.4(2) 2_544 . . . ? O13 Zn4 O18 Zn2 79.94(17) 2_755 . . . ? O19 Zn4 O18 Zn3 -58.2(2) . . . . ? O7 Zn4 O18 Zn3 72.8(2) 2_544 . . . ? O13 Zn4 O18 Zn3 -172.9(2) 2_755 . . . ? Zn2 Zn4 O18 Zn3 107.2(3) . . . . ? O15 Zn2 O18 Zn4 -140.0(7) . . . . ? O17 Zn2 O18 Zn4 133.05(17) . . . . ? O14 Zn2 O18 Zn4 -55.15(18) 2_755 . . . ? O6 Zn2 O18 Zn4 40.07(19) 2_544 . . . ? O2 Zn2 O18 Zn4 -146.69(17) 1_655 . . . ? Zn3 Zn2 O18 Zn4 124.1(2) . . . . ? Na Zn2 O18 Zn4 83.1(2) . . . . ? O15 Zn2 O18 Zn3 95.9(8) . . . . ? O17 Zn2 O18 Zn3 8.93(14) . . . . ? O14 Zn2 O18 Zn3 -179.28(17) 2_755 . . . ? O6 Zn2 O18 Zn3 -84.05(17) 2_544 . . . ? O2 Zn2 O18 Zn3 89.18(15) 1_655 . . . ? Zn4 Zn2 O18 Zn3 -124.1(2) . . . . ? Na Zn2 O18 Zn3 -41.0(3) . . . . ? O17 Zn3 O18 Zn4 161.17(19) 2_654 . . . ? O10 Zn3 O18 Zn4 -21.7(2) 1_455 . . . ? O17 Zn3 O18 Zn4 -116.2(2) . . . . ? O16 Zn3 O18 Zn4 66.7(2) 2_654 . . . ? O2 Zn3 O18 Zn4 -91.6(12) 2_554 . . . ? Zn3 Zn3 O18 Zn4 -156.88(18) 2_654 . . . ? Zn2 Zn3 O18 Zn4 -107.5(3) . . . . ? O17 Zn3 O18 Zn2 -91.34(15) 2_654 . . . ? O10 Zn3 O18 Zn2 85.80(16) 1_455 . . . ? O17 Zn3 O18 Zn2 -8.73(14) . . . . ? O16 Zn3 O18 Zn2 174.21(17) 2_654 . . . ? O2 Zn3 O18 Zn2 15.9(13) 2_554 . . . ? Zn3 Zn3 O18 Zn2 -49.39(12) 2_654 . . . ? C46 C45 O19 Zn4 -77.4(9) . . . . ? C46 C45 O19 Zn5 72.7(9) . . . . ? O7 Zn4 O19 C45 57.9(7) 2_544 . . . ? O18 Zn4 O19 C45 -169.3(6) . . . . ? O13 Zn4 O19 C45 -67.1(7) 2_755 . . . ? Zn2 Zn4 O19 C45 173.2(6) . . . . ? O7 Zn4 O19 Zn5 -91.6(3) 2_544 . . . ? O18 Zn4 O19 Zn5 41.2(3) . . . . ? O13 Zn4 O19 Zn5 143.5(2) 2_755 . . . ? Zn2 Zn4 O19 Zn5 23.7(4) . . . . ? O9 Zn5 O19 C45 31.1(7) . . . . ? O11 Zn5 O19 C45 -84.8(6) 1_455 . . . ? O16 Zn5 O19 C45 164.8(6) 2_654 . . . ? O9 Zn5 O19 Zn4 -180.0(2) . . . . ? O11 Zn5 O19 Zn4 64.1(3) 1_455 . . . ? O16 Zn5 O19 Zn4 -46.2(3) 2_654 . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.520 _refine_diff_density_min -0.616 _refine_diff_density_rms 0.107 #=========================END data_Compound-3 _database_code_depnum_ccdc_archive 'CCDC 898016' #TrackingRef 'crystals.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H23 N2 O18.5 Cd4' _chemical_formula_sum 'C48 H23 Cd4 N2 O18.5' _chemical_formula_weight 1373.34 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' Cd Cd -0.8075 1.2024 '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 10.4300(3) _cell_length_b 15.0030(5) _cell_length_c 15.4310(5) _cell_angle_alpha 102.338(3) _cell_angle_beta 93.090(3) _cell_angle_gamma 97.491(3) _cell_volume 2330.41(13) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4111 _cell_measurement_theta_min 2.7566 _cell_measurement_theta_max 29.1888 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.957 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1330 _exptl_absorpt_coefficient_mu 1.882 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.83511 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlis (Oxford Diffraction, 2006) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini R Ultra' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean 10.2375 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14400 _diffrn_reflns_av_R_equivalents 0.0445 _diffrn_reflns_av_sigmaI/netI 0.0802 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.76 _diffrn_reflns_theta_max 25.03 _reflns_number_total 8214 _reflns_number_gt 6345 _reflns_threshold_expression >2\s(I) _computing_data_collection 'CrysAlis (Oxford Diffraction, 2006)' _computing_cell_refinement CrysAlis _computing_data_reduction CrysAlis _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0113P)^2^+8.8064P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8214 _refine_ls_number_parameters 718 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0804 _refine_ls_R_factor_gt 0.0561 _refine_ls_wR_factor_ref 0.1099 _refine_ls_wR_factor_gt 0.1011 _refine_ls_goodness_of_fit_ref 1.135 _refine_ls_restrained_S_all 1.138 _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 Cd1 Cd 0.13215(6) 0.28201(4) -0.01693(3) 0.02641(16) Uani 1 1 d . . . Cd2 Cd 0.05644(7) 0.32911(4) -0.21952(4) 0.03687(19) Uani 1 1 d . . . Cd3 Cd 0.39566(6) 0.43422(4) -0.09087(3) 0.02421(15) Uani 1 1 d . . . Cd4 Cd 0.36531(5) 0.41799(4) 0.16428(3) 0.02385(15) Uani 1 1 d . . . C1 C -0.2493(8) 0.1971(5) 0.0292(5) 0.0264(18) Uani 1 1 d . . . C2 C -0.3541(8) 0.2366(5) 0.0005(5) 0.0279(19) Uani 1 1 d . . . H2 H -0.3403 0.2806 -0.0336 0.033 Uiso 1 1 calc R . . C3 C -0.4771(8) 0.2104(5) 0.0227(5) 0.0253(18) Uani 1 1 d . . . C4 C -0.4999(8) 0.1431(6) 0.0726(5) 0.033(2) Uani 1 1 d . . . H4 H -0.5831 0.1261 0.0881 0.040 Uiso 1 1 calc R . . C5 C -0.3976(9) 0.1021(6) 0.0984(6) 0.039(2) Uani 1 1 d . . . C6 C -0.2725(8) 0.1284(6) 0.0773(5) 0.032(2) Uani 1 1 d . . . H6 H -0.2043 0.1004 0.0951 0.039 Uiso 1 1 calc R . . C7 C -0.1147(8) 0.2296(6) 0.0109(5) 0.0273(19) Uani 1 1 d . . . C8 C -0.5833(8) 0.2618(5) -0.0021(5) 0.030(2) Uani 1 1 d . . . C9 C -0.5313(9) 0.0032(6) 0.1695(6) 0.043(2) Uani 1 1 d . . . H9A H -0.5881 -0.0277 0.1169 0.052 Uiso 1 1 calc R . . H9B H -0.5695 0.0556 0.1999 0.052 Uiso 1 1 calc R . . C10 C -0.5186(8) -0.0617(6) 0.2295(5) 0.0292(19) Uani 1 1 d . . . C11 C -0.6096(8) -0.1365(6) 0.2250(5) 0.032(2) Uani 1 1 d . . . H11 H -0.6793 -0.1488 0.1819 0.039 Uiso 1 1 calc R . . C12 C -0.6014(9) -0.1950(6) 0.2829(5) 0.038(2) Uani 1 1 d . . . H12 H -0.6661 -0.2451 0.2783 0.045 Uiso 1 1 calc R . . C13 C -0.4982(8) -0.1803(5) 0.3477(5) 0.0258(18) Uani 1 1 d . . . C14 C -0.4064(9) -0.1033(6) 0.3527(5) 0.037(2) Uani 1 1 d . . . H14 H -0.3369 -0.0904 0.3959 0.044 Uiso 1 1 calc R . . C15 C -0.4159(9) -0.0455(6) 0.2948(6) 0.040(2) Uani 1 1 d . . . H15 H -0.3523 0.0053 0.2996 0.049 Uiso 1 1 calc R . . C16 C -0.4885(8) -0.2400(5) 0.4117(5) 0.0293(19) Uani 1 1 d . . . C17 C -0.5049(11) -0.3352(6) 0.3857(5) 0.046(3) Uani 1 1 d . . . C18' C -0.538(3) -0.388(2) 0.4477(17) 0.044(7) Uani 0.50 1 d P . . C18 C -0.467(2) -0.3883(19) 0.4546(17) 0.039(6) Uani 0.50 1 d P . . C19 C -0.443(2) -0.3421(16) 0.5442(13) 0.043(5) Uani 0.50 1 d PU . . C19' C -0.515(2) -0.3502(16) 0.5379(15) 0.046(6) Uani 0.50 1 d PU . . C20 C -0.4646(11) -0.2509(7) 0.5668(6) 0.053(3) Uani 1 1 d . . . C21 C -0.4715(9) -0.1984(6) 0.5037(5) 0.040(2) Uani 1 1 d . . . H21 H -0.4647 -0.1346 0.5219 0.048 Uiso 1 1 calc R . . C22 C -0.5231(11) -0.3905(6) 0.2903(6) 0.048(3) Uani 1 1 d . . . C23 C -0.0206(7) 0.3460(5) 0.2249(5) 0.0253(18) Uani 1 1 d . . . C24 C -0.1272(8) 0.3802(5) 0.1962(5) 0.0277(19) Uani 1 1 d . . . H24 H -0.1193 0.4175 0.1552 0.033 Uiso 1 1 calc R . . C25 C -0.2466(8) 0.3592(5) 0.2281(5) 0.0266(18) Uani 1 1 d . . . C26 C -0.2574(8) 0.3029(6) 0.2884(5) 0.032(2) Uani 1 1 d . . . H26 H -0.3373 0.2886 0.3100 0.039 Uiso 1 1 calc R . . C27 C -0.1503(8) 0.2675(6) 0.3170(5) 0.035(2) Uani 1 1 d . . . C28 C -0.0320(8) 0.2899(6) 0.2859(5) 0.034(2) Uani 1 1 d . . . H28 H 0.0405 0.2673 0.3056 0.040 Uiso 1 1 calc R . . C29 C 0.1122(8) 0.3694(5) 0.1946(5) 0.0283(19) Uani 1 1 d . . . C30 C -0.3630(9) 0.3945(6) 0.1951(5) 0.031(2) Uani 1 1 d . . . C31 C -0.0633(9) 0.1734(6) 0.4030(6) 0.041(2) Uani 1 1 d . . . H31A H 0.0143 0.2188 0.4167 0.049 Uiso 1 1 calc R . . H31B H -0.0489 0.1253 0.3530 0.049 Uiso 1 1 calc R . . C32 C -0.0886(9) 0.1326(6) 0.4821(5) 0.033(2) Uani 1 1 d . . . C33 C -0.2101(9) 0.0998(6) 0.5027(5) 0.035(2) Uani 1 1 d . . . H33 H -0.2828 0.1052 0.4677 0.042 Uiso 1 1 calc R . . C34 C -0.2259(9) 0.0591(6) 0.5743(5) 0.035(2) Uani 1 1 d . . . H34 H -0.3090 0.0378 0.5871 0.042 Uiso 1 1 calc R . . C35 C -0.1182(8) 0.0496(5) 0.6281(5) 0.0280(19) Uani 1 1 d . . . C36 C 0.0040(8) 0.0844(5) 0.6091(5) 0.032(2) Uani 1 1 d . . . H36 H 0.0767 0.0804 0.6449 0.038 Uiso 1 1 calc R . . C37 C 0.0185(8) 0.1249(5) 0.5374(5) 0.031(2) Uani 1 1 d . . . H37 H 0.1014 0.1477 0.5255 0.037 Uiso 1 1 calc R . . C38 C -0.1316(8) 0.0034(5) 0.7045(5) 0.0285(19) Uani 1 1 d . . . C39 C -0.2028(9) -0.0834(5) 0.6917(5) 0.035(2) Uani 1 1 d . . . H39 H -0.2468 -0.1104 0.6364 0.042 Uiso 1 1 calc R . . C40 C -0.2102(9) -0.1318(6) 0.7601(6) 0.042(2) Uani 1 1 d . . . H40 H -0.2604 -0.1895 0.7506 0.050 Uiso 1 1 calc R . . C41 C -0.1442(9) -0.0940(6) 0.8394(6) 0.045(3) Uani 1 1 d . . . H41 H -0.1465 -0.1267 0.8843 0.054 Uiso 1 1 calc R . . C42 C -0.0727(9) -0.0069(6) 0.8551(6) 0.047(3) Uani 1 1 d . . . H42 H -0.0284 0.0187 0.9107 0.056 Uiso 1 1 calc R . . C43 C -0.0664(8) 0.0429(6) 0.7888(5) 0.031(2) Uani 1 1 d . . . C44 C 0.0010(9) 0.1413(6) 0.8132(5) 0.032(2) Uani 1 1 d . . . C45 C -0.100(2) 0.4113(17) -0.3522(15) 0.044(6) Uani 0.50 1 d P . . C45' C -0.059(3) 0.3787(18) -0.397(2) 0.062(7) Uani 0.50 1 d P . . C46 C -0.027(3) 0.397(2) -0.477(2) 0.039(7) Uani 0.50 1 d P . . C46' C 0.021(4) 0.411(2) -0.468(2) 0.045(9) Uani 0.50 1 d PU . . C47 C 0.154(3) 0.399(3) -0.391(2) 0.053(8) Uani 0.50 1 d P . . C47' C 0.084(3) 0.387(2) -0.398(2) 0.049(7) Uani 0.50 1 d P . . C48 C -0.193(2) 0.5601(19) -0.4645(14) 0.071(7) Uani 0.50 1 d P . . C48' C -0.216(2) 0.4557(16) -0.4766(13) 0.062(6) Uani 0.50 1 d P . . O1 O -0.0230(5) 0.1951(4) 0.0375(4) 0.0356(14) Uani 1 1 d . . . O2 O -0.0969(6) 0.2944(4) -0.0300(4) 0.0380(14) Uani 1 1 d . . . O3 O -0.5738(6) 0.2935(4) -0.0698(3) 0.0368(14) Uani 1 1 d . . . O4 O -0.6783(5) 0.2682(4) 0.0477(3) 0.0292(13) Uani 1 1 d . . . O5 O -0.4089(6) 0.0340(5) 0.1443(4) 0.0540(18) Uani 1 1 d . . . O6 O -0.4366(7) -0.3766(4) 0.2401(4) 0.0441(16) Uani 1 1 d . . . O7 O -0.6264(8) -0.4459(4) 0.2679(5) 0.072(2) Uani 1 1 d . . . O8 O 0.2090(5) 0.3596(4) 0.2407(3) 0.0322(13) Uani 1 1 d . . . O9 O 0.1239(5) 0.3985(4) 0.1233(3) 0.0332(14) Uani 1 1 d . . . O10 O -0.3522(6) 0.4366(4) 0.1339(4) 0.0455(16) Uani 1 1 d . . . O11 O -0.4692(6) 0.3756(5) 0.2286(4) 0.0468(17) Uani 1 1 d . . . O12 O -0.1710(6) 0.2160(5) 0.3797(4) 0.0513(18) Uani 1 1 d . . . O13 O -0.0565(6) 0.1983(4) 0.7823(4) 0.0400(15) Uani 1 1 d . . . O14 O 0.1047(6) 0.1605(4) 0.8612(4) 0.0398(15) Uani 1 1 d . . . O15 O 0.1763(5) 0.3906(3) -0.0961(3) 0.0246(12) Uani 1 1 d . . . O16 O 0.3942(5) 0.4972(4) 0.0584(3) 0.0278(13) Uani 1 1 d . . . N1 N 0.0294(11) 0.3815(6) -0.3378(6) 0.063(3) Uani 1 1 d . . . N2 N 0.113(2) 0.4114(14) -0.4696(12) 0.062(6) Uani 0.50 1 d P . . N2' N -0.1027(18) 0.4252(12) -0.4341(12) 0.048(4) Uani 0.50 1 d P . . O1W O 0.2271(6) 0.2513(5) -0.2673(4) 0.0575(19) Uani 1 1 d . . . O2W O -0.1363(7) 0.3880(5) -0.1619(5) 0.074(2) Uani 1 1 d . . . O3W O 0.0000 0.5000 0.0000 0.098(4) Uani 1 2 d SU . . 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 Cd1 0.0179(3) 0.0359(4) 0.0265(3) 0.0129(3) 0.0010(2) -0.0015(3) Cd2 0.0373(4) 0.0352(4) 0.0370(4) 0.0125(3) -0.0086(3) -0.0010(3) Cd3 0.0188(3) 0.0278(3) 0.0267(3) 0.0115(2) -0.0001(2) -0.0021(2) Cd4 0.0157(3) 0.0307(3) 0.0263(3) 0.0106(2) 0.0030(2) 0.0000(3) C1 0.019(5) 0.031(4) 0.034(4) 0.013(4) 0.009(3) 0.007(4) C2 0.032(5) 0.027(4) 0.029(4) 0.015(3) 0.011(4) 0.004(4) C3 0.019(4) 0.033(5) 0.027(4) 0.008(3) 0.005(3) 0.009(4) C4 0.023(5) 0.043(5) 0.042(5) 0.025(4) 0.007(4) 0.009(4) C5 0.032(6) 0.048(6) 0.047(5) 0.027(4) 0.015(4) 0.014(4) C6 0.021(5) 0.044(5) 0.041(5) 0.024(4) 0.006(4) 0.013(4) C7 0.019(5) 0.033(5) 0.029(4) 0.009(4) 0.010(3) -0.005(4) C8 0.032(5) 0.025(4) 0.032(5) 0.009(4) -0.009(4) 0.001(4) C9 0.037(6) 0.046(6) 0.054(6) 0.025(5) 0.010(4) 0.006(5) C10 0.024(5) 0.041(5) 0.027(4) 0.014(4) 0.012(3) 0.007(4) C11 0.035(5) 0.038(5) 0.028(4) 0.020(4) -0.002(4) 0.003(4) C12 0.043(6) 0.036(5) 0.033(5) 0.011(4) 0.006(4) -0.005(4) C13 0.023(5) 0.029(4) 0.024(4) 0.002(3) 0.006(3) 0.003(4) C14 0.031(5) 0.042(5) 0.036(5) 0.014(4) -0.005(4) -0.004(4) C15 0.045(6) 0.031(5) 0.047(5) 0.014(4) 0.010(4) 0.000(4) C16 0.029(5) 0.031(5) 0.027(4) 0.005(4) 0.004(3) 0.001(4) C17 0.085(8) 0.033(5) 0.021(4) 0.005(4) 0.017(5) 0.004(5) C18' 0.056(18) 0.048(13) 0.042(13) 0.017(10) 0.022(14) 0.037(16) C18 0.037(15) 0.044(13) 0.042(12) 0.020(9) 0.000(13) 0.013(14) C19 0.050(10) 0.050(9) 0.030(8) 0.019(7) 0.001(8) -0.003(8) C19' 0.051(10) 0.053(9) 0.042(9) 0.023(7) 0.009(8) 0.018(8) C20 0.072(8) 0.056(7) 0.033(5) 0.016(5) 0.002(5) 0.004(6) C21 0.047(6) 0.039(5) 0.026(5) -0.001(4) 0.003(4) -0.005(4) C22 0.070(8) 0.029(5) 0.041(5) 0.004(4) 0.011(5) 0.001(5) C23 0.017(4) 0.032(4) 0.029(4) 0.012(3) 0.008(3) 0.001(4) C24 0.025(5) 0.038(5) 0.022(4) 0.010(3) 0.005(3) 0.003(4) C25 0.020(5) 0.036(5) 0.030(4) 0.017(4) 0.003(3) 0.006(4) C26 0.017(5) 0.055(6) 0.032(4) 0.020(4) 0.015(3) 0.007(4) C27 0.032(5) 0.054(6) 0.030(4) 0.030(4) 0.009(4) 0.008(4) C28 0.030(5) 0.046(5) 0.031(4) 0.024(4) 0.002(4) 0.005(4) C29 0.033(5) 0.021(4) 0.028(4) 0.002(3) 0.011(4) -0.008(4) C30 0.030(5) 0.037(5) 0.025(4) 0.001(4) -0.003(4) 0.012(4) C31 0.039(6) 0.049(6) 0.046(5) 0.030(4) 0.010(4) 0.013(5) C32 0.040(6) 0.035(5) 0.030(4) 0.010(4) 0.010(4) 0.012(4) C33 0.029(5) 0.041(5) 0.036(5) 0.016(4) -0.002(4) 0.005(4) C34 0.034(5) 0.034(5) 0.037(5) 0.008(4) 0.002(4) 0.007(4) C35 0.036(5) 0.019(4) 0.030(4) 0.008(3) 0.002(4) 0.004(4) C36 0.032(5) 0.034(5) 0.030(4) 0.011(4) -0.003(4) 0.002(4) C37 0.028(5) 0.033(5) 0.037(5) 0.017(4) 0.003(4) 0.003(4) C38 0.033(5) 0.030(5) 0.023(4) 0.006(3) 0.006(3) 0.004(4) C39 0.045(6) 0.022(4) 0.036(5) 0.007(4) 0.003(4) 0.004(4) C40 0.033(6) 0.029(5) 0.066(6) 0.019(4) 0.006(5) -0.002(4) C41 0.038(6) 0.052(6) 0.055(6) 0.043(5) 0.000(5) -0.003(5) C42 0.044(6) 0.052(6) 0.042(5) 0.018(5) -0.018(5) -0.005(5) C43 0.027(5) 0.036(5) 0.034(5) 0.014(4) 0.002(4) 0.005(4) C44 0.042(6) 0.034(5) 0.015(4) 0.003(3) -0.002(4) 0.000(4) C45 0.048(15) 0.056(15) 0.046(13) 0.036(11) 0.011(11) 0.031(12) C45' 0.053(19) 0.050(16) 0.09(2) 0.040(16) -0.014(17) 0.010(13) C46 0.007(13) 0.069(18) 0.040(14) 0.018(11) -0.010(11) -0.008(13) C46' 0.048(13) 0.052(11) 0.040(11) 0.020(8) 0.003(10) 0.003(10) C47 0.049(18) 0.080(19) 0.047(15) 0.033(13) 0.036(16) 0.031(19) C47' 0.05(2) 0.053(16) 0.062(17) 0.032(12) 0.031(19) 0.029(18) C48 0.058(16) 0.12(2) 0.064(14) 0.062(14) 0.023(12) 0.030(15) C48' 0.064(16) 0.086(17) 0.054(13) 0.032(12) -0.004(11) 0.048(13) O1 0.016(3) 0.048(4) 0.049(3) 0.021(3) 0.010(3) 0.008(3) O2 0.030(4) 0.048(4) 0.046(3) 0.026(3) 0.017(3) 0.007(3) O3 0.045(4) 0.040(3) 0.032(3) 0.016(3) 0.006(3) 0.014(3) O4 0.012(3) 0.042(3) 0.036(3) 0.010(3) 0.005(2) 0.011(3) O5 0.035(4) 0.065(4) 0.086(5) 0.060(4) 0.020(3) 0.018(3) O6 0.055(5) 0.042(4) 0.031(3) 0.005(3) 0.007(3) -0.008(3) O7 0.082(6) 0.037(4) 0.075(5) -0.023(3) 0.045(4) -0.029(4) O8 0.017(3) 0.045(4) 0.039(3) 0.020(3) 0.002(3) 0.003(3) O9 0.033(4) 0.039(3) 0.032(3) 0.016(3) 0.013(3) 0.001(3) O10 0.052(4) 0.056(4) 0.042(3) 0.026(3) 0.008(3) 0.030(3) O11 0.017(4) 0.081(5) 0.050(4) 0.025(3) 0.004(3) 0.015(3) O12 0.031(4) 0.080(5) 0.064(4) 0.056(4) 0.012(3) 0.016(3) O13 0.042(4) 0.032(3) 0.041(3) 0.002(3) -0.003(3) -0.003(3) O14 0.032(4) 0.049(4) 0.032(3) 0.002(3) -0.003(3) -0.002(3) O15 0.016(3) 0.033(3) 0.024(3) 0.012(2) -0.004(2) -0.004(2) O16 0.018(3) 0.037(3) 0.029(3) 0.014(2) 0.002(2) -0.004(2) N1 0.094(8) 0.053(6) 0.042(5) 0.023(4) -0.016(6) -0.002(5) N2 0.071(16) 0.077(14) 0.058(12) 0.036(10) 0.015(11) 0.042(13) N2' 0.035(11) 0.060(12) 0.053(11) 0.031(9) 0.001(9) -0.003(9) O1W 0.040(4) 0.062(4) 0.062(4) -0.005(3) 0.019(3) 0.000(4) O2W 0.058(5) 0.067(5) 0.118(6) 0.056(5) 0.017(5) 0.024(4) O3W 0.148(9) 0.078(7) 0.085(7) 0.024(5) 0.033(6) 0.057(7) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 O4 2.219(5) 1_655 ? Cd1 O15 2.252(5) . ? Cd1 O1 2.255(6) . ? Cd1 O14 2.298(5) 1_554 ? Cd1 O2 2.421(6) . ? Cd1 O9 2.488(5) . ? Cd1 C7 2.677(8) . ? Cd1 Cd2 3.4234(8) . ? Cd2 N1 2.155(8) . ? Cd2 O13 2.159(6) 1_554 ? Cd2 O15 2.176(4) . ? Cd2 O1W 2.321(7) . ? Cd2 O2W 2.436(8) . ? Cd3 O3 2.262(5) 1_655 ? Cd3 O10 2.270(6) 2_565 ? Cd3 O16 2.277(5) 2_665 ? Cd3 O15 2.288(5) . ? Cd3 O16 2.296(5) . ? Cd3 O6 2.363(6) 2 ? Cd4 O11 2.177(6) 1_655 ? Cd4 O16 2.227(5) . ? Cd4 O8 2.257(5) . ? Cd4 O7 2.297(6) 1_665 ? Cd4 O9 2.526(6) . ? Cd4 O4 2.532(5) 1_655 ? Cd4 C29 2.738(8) . ? C1 C6 1.397(11) . ? C1 C2 1.404(11) . ? C1 C7 1.487(11) . ? C2 C3 1.375(11) . ? C3 C4 1.400(11) . ? C3 C8 1.506(11) . ? C4 C5 1.381(11) . ? C5 O5 1.358(10) . ? C5 C6 1.390(12) . ? C7 O1 1.237(9) . ? C7 O2 1.267(9) . ? C8 O3 1.240(9) . ? C8 O4 1.288(10) . ? C9 O5 1.404(11) . ? C9 C10 1.493(11) . ? C10 C11 1.359(11) . ? C10 C15 1.391(11) . ? C11 C12 1.387(11) . ? C12 C13 1.391(11) . ? C13 C14 1.386(11) . ? C13 C16 1.476(11) . ? C14 C15 1.379(11) . ? C16 C17 1.384(11) . ? C16 C21 1.414(10) . ? C17 C18' 1.40(3) . ? C17 C22 1.516(11) . ? C17 C18 1.52(3) . ? C18' C18 0.74(2) . ? C18' C19' 1.38(3) . ? C18' C19 1.70(3) . ? C18 C19 1.40(3) . ? C18 C19' 1.43(3) . ? C19 C19' 0.74(3) . ? C19 C20 1.39(2) . ? C19' C20 1.48(3) . ? C20 C21 1.382(12) . ? C22 O6 1.246(11) . ? C22 O7 1.254(11) . ? C23 C24 1.375(11) . ? C23 C28 1.390(10) . ? C23 C29 1.508(11) . ? C24 C25 1.387(11) . ? C25 C26 1.383(10) . ? C25 C30 1.493(11) . ? C26 C27 1.388(11) . ? C27 O12 1.371(9) . ? C27 C28 1.375(11) . ? C29 O8 1.245(9) . ? C29 O9 1.274(9) . ? C30 O10 1.245(10) . ? C30 O11 1.272(10) . ? C31 O12 1.429(10) . ? C31 C32 1.498(11) . ? C32 C33 1.377(12) . ? C32 C37 1.401(11) . ? C33 C34 1.380(11) . ? C34 C35 1.401(11) . ? C35 C36 1.383(11) . ? C35 C38 1.494(10) . ? C36 C37 1.377(10) . ? C38 C39 1.380(11) . ? C38 C43 1.406(10) . ? C39 C40 1.403(11) . ? C40 C41 1.343(11) . ? C41 C42 1.383(12) . ? C42 C43 1.389(11) . ? C43 C44 1.510(11) . ? C44 O14 1.242(9) . ? C44 O13 1.263(10) . ? C45 C45' 0.91(3) . ? C45 N2' 1.32(3) . ? C45 N1 1.49(3) . ? C45' N2' 1.12(3) . ? C45' N1 1.25(3) . ? C45' C46 1.37(4) . ? C45' C47' 1.49(4) . ? C45' C46' 1.54(5) . ? C46 C46' 0.52(3) . ? C46 N2' 1.12(3) . ? C46 N2 1.45(3) . ? C46 C47' 1.68(4) . ? C46' N2 0.96(3) . ? C46' C47' 1.37(5) . ? C46' N2' 1.44(4) . ? C46' C47 1.83(4) . ? C47 C47' 0.73(3) . ? C47 N2 1.32(4) . ? C47 N1 1.60(3) . ? C47' N1 1.13(3) . ? C47' N2 1.27(4) . ? C48 N2 1.45(3) 2_564 ? C48 C48' 1.52(3) . ? C48' N2' 1.49(2) . ? O3 Cd3 2.262(5) 1_455 ? O4 Cd1 2.219(5) 1_455 ? O4 Cd4 2.532(5) 1_455 ? O6 Cd3 2.363(6) 2 ? O7 Cd4 2.297(6) 1_445 ? O10 Cd3 2.270(6) 2_565 ? O11 Cd4 2.177(6) 1_455 ? O13 Cd2 2.159(6) 1_556 ? O14 Cd1 2.298(5) 1_556 ? O16 Cd3 2.277(5) 2_665 ? N2 C48 1.45(3) 2_564 ? 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 O4 Cd1 O15 105.63(19) 1_655 . ? O4 Cd1 O1 107.3(2) 1_655 . ? O15 Cd1 O1 146.43(19) . . ? O4 Cd1 O14 102.2(2) 1_655 1_554 ? O15 Cd1 O14 94.74(19) . 1_554 ? O1 Cd1 O14 84.7(2) . 1_554 ? O4 Cd1 O2 157.75(19) 1_655 . ? O15 Cd1 O2 90.91(18) . . ? O1 Cd1 O2 55.59(19) . . ? O14 Cd1 O2 90.9(2) 1_554 . ? O4 Cd1 O9 83.02(19) 1_655 . ? O15 Cd1 O9 92.87(17) . . ? O1 Cd1 O9 84.75(19) . . ? O14 Cd1 O9 169.2(2) 1_554 . ? O2 Cd1 O9 81.36(19) . . ? O4 Cd1 C7 133.5(2) 1_655 . ? O15 Cd1 C7 119.1(2) . . ? O1 Cd1 C7 27.4(2) . . ? O14 Cd1 C7 87.0(2) 1_554 . ? O2 Cd1 C7 28.2(2) . . ? O9 Cd1 C7 82.6(2) . . ? O4 Cd1 Cd2 130.55(14) 1_655 . ? O15 Cd1 Cd2 38.56(11) . . ? O1 Cd1 Cd2 116.86(14) . . ? O14 Cd1 Cd2 62.83(15) 1_554 . ? O2 Cd1 Cd2 71.47(13) . . ? O9 Cd1 Cd2 120.78(12) . . ? C7 Cd1 Cd2 94.45(17) . . ? N1 Cd2 O13 116.8(3) . 1_554 ? N1 Cd2 O15 129.9(3) . . ? O13 Cd2 O15 113.24(19) 1_554 . ? N1 Cd2 O1W 95.3(4) . . ? O13 Cd2 O1W 88.9(2) 1_554 . ? O15 Cd2 O1W 87.6(2) . . ? N1 Cd2 O2W 91.2(4) . . ? O13 Cd2 O2W 82.3(2) 1_554 . ? O15 Cd2 O2W 93.2(2) . . ? O1W Cd2 O2W 170.7(2) . . ? N1 Cd2 Cd1 170.0(2) . . ? O13 Cd2 Cd1 73.09(14) 1_554 . ? O15 Cd2 Cd1 40.17(13) . . ? O1W Cd2 Cd1 85.61(17) . . ? O2W Cd2 Cd1 89.07(17) . . ? O3 Cd3 O10 171.0(2) 1_655 2_565 ? O3 Cd3 O16 97.2(2) 1_655 2_665 ? O10 Cd3 O16 87.7(2) 2_565 2_665 ? O3 Cd3 O15 89.2(2) 1_655 . ? O10 Cd3 O15 87.6(2) 2_565 . ? O16 Cd3 O15 166.85(18) 2_665 . ? O3 Cd3 O16 93.96(19) 1_655 . ? O10 Cd3 O16 94.4(2) 2_565 . ? O16 Cd3 O16 79.6(2) 2_665 . ? O15 Cd3 O16 88.54(17) . . ? O3 Cd3 O6 85.5(2) 1_655 2 ? O10 Cd3 O6 86.9(2) 2_565 2 ? O16 Cd3 O6 90.6(2) 2_665 2 ? O15 Cd3 O6 101.4(2) . 2 ? O16 Cd3 O6 170.0(2) . 2 ? O11 Cd4 O16 120.2(2) 1_655 . ? O11 Cd4 O8 98.2(2) 1_655 . ? O16 Cd4 O8 141.63(19) . . ? O11 Cd4 O7 94.4(3) 1_655 1_665 ? O16 Cd4 O7 89.6(2) . 1_665 ? O8 Cd4 O7 86.5(2) . 1_665 ? O11 Cd4 O9 149.9(2) 1_655 . ? O16 Cd4 O9 88.24(17) . . ? O8 Cd4 O9 54.30(17) . . ? O7 Cd4 O9 95.5(2) 1_665 . ? O11 Cd4 O4 92.6(2) 1_655 1_655 ? O16 Cd4 O4 90.46(18) . 1_655 ? O8 Cd4 O4 88.41(19) . 1_655 ? O7 Cd4 O4 171.8(2) 1_665 1_655 ? O9 Cd4 O4 76.34(17) . 1_655 ? O11 Cd4 C29 124.4(2) 1_655 . ? O16 Cd4 C29 115.3(2) . . ? O8 Cd4 C29 26.7(2) . . ? O7 Cd4 C29 89.9(2) 1_665 . ? O9 Cd4 C29 27.63(19) . . ? O4 Cd4 C29 82.70(19) 1_655 . ? C6 C1 C2 119.2(7) . . ? C6 C1 C7 120.3(7) . . ? C2 C1 C7 120.5(7) . . ? C3 C2 C1 120.2(7) . . ? C2 C3 C4 120.6(7) . . ? C2 C3 C8 117.8(7) . . ? C4 C3 C8 121.5(7) . . ? C5 C4 C3 119.3(8) . . ? O5 C5 C4 124.4(8) . . ? O5 C5 C6 114.8(8) . . ? C4 C5 C6 120.8(8) . . ? C5 C6 C1 119.9(8) . . ? O1 C7 O2 121.5(7) . . ? O1 C7 C1 119.9(7) . . ? O2 C7 C1 118.5(7) . . ? O1 C7 Cd1 57.0(4) . . ? O2 C7 Cd1 64.6(4) . . ? C1 C7 Cd1 176.9(6) . . ? O3 C8 O4 124.8(8) . . ? O3 C8 C3 117.6(8) . . ? O4 C8 C3 117.6(7) . . ? O5 C9 C10 110.1(7) . . ? C11 C10 C15 117.5(7) . . ? C11 C10 C9 121.4(7) . . ? C15 C10 C9 121.1(8) . . ? C10 C11 C12 121.8(7) . . ? C11 C12 C13 121.3(8) . . ? C14 C13 C12 116.7(7) . . ? C14 C13 C16 120.8(7) . . ? C12 C13 C16 122.4(7) . . ? C15 C14 C13 121.5(8) . . ? C14 C15 C10 121.3(8) . . ? C17 C16 C21 118.8(7) . . ? C17 C16 C13 122.6(7) . . ? C21 C16 C13 118.5(7) . . ? C16 C17 C18' 119.4(13) . . ? C16 C17 C22 125.5(8) . . ? C18' C17 C22 113.4(13) . . ? C16 C17 C18 117.5(12) . . ? C18' C17 C18 28.8(11) . . ? C22 C17 C18 115.0(12) . . ? C18 C18' C19' 79(4) . . ? C18 C18' C17 85(4) . . ? C19' C18' C17 121(2) . . ? C18 C18' C19 54(3) . . ? C19' C18' C19 25.2(13) . . ? C17 C18' C19 109(2) . . ? C18' C18 C19 101(4) . . ? C18' C18 C19' 71(4) . . ? C19 C18 C19' 30.3(12) . . ? C18' C18 C17 66(3) . . ? C19 C18 C17 119(2) . . ? C19' C18 C17 109.5(19) . . ? C19' C19 C20 82(3) . . ? C19' C19 C18 77(3) . . ? C20 C19 C18 117.7(18) . . ? C19' C19 C18' 52(3) . . ? C20 C19 C18' 104.5(16) . . ? C18 C19 C18' 25.1(11) . . ? C19 C19' C18' 102(3) . . ? C19 C19' C18 73(3) . . ? C18' C19' C18 30.3(11) . . ? C19 C19' C20 69(3) . . ? C18' C19' C20 118(2) . . ? C18 C19' C20 110(2) . . ? C21 C20 C19 121.5(11) . . ? C21 C20 C19' 117.0(11) . . ? C19 C20 C19' 29.8(11) . . ? C20 C21 C16 121.1(8) . . ? O6 C22 O7 125.2(9) . . ? O6 C22 C17 118.1(9) . . ? O7 C22 C17 116.7(9) . . ? C24 C23 C28 120.2(8) . . ? C24 C23 C29 122.2(7) . . ? C28 C23 C29 117.6(7) . . ? C23 C24 C25 120.2(7) . . ? C26 C25 C24 119.4(7) . . ? C26 C25 C30 120.5(7) . . ? C24 C25 C30 120.1(7) . . ? C25 C26 C27 120.7(8) . . ? O12 C27 C28 124.7(8) . . ? O12 C27 C26 115.6(7) . . ? C28 C27 C26 119.5(7) . . ? C27 C28 C23 120.1(8) . . ? O8 C29 O9 121.3(8) . . ? O8 C29 C23 118.6(7) . . ? O9 C29 C23 120.1(7) . . ? O8 C29 Cd4 54.6(4) . . ? O9 C29 Cd4 66.9(4) . . ? C23 C29 Cd4 172.0(5) . . ? O10 C30 O11 123.9(8) . . ? O10 C30 C25 118.6(8) . . ? O11 C30 C25 117.5(7) . . ? O12 C31 C32 110.4(7) . . ? C33 C32 C37 117.7(7) . . ? C33 C32 C31 124.3(8) . . ? C37 C32 C31 118.0(8) . . ? C32 C33 C34 121.2(8) . . ? C33 C34 C35 120.7(8) . . ? C36 C35 C34 118.3(7) . . ? C36 C35 C38 119.6(7) . . ? C34 C35 C38 122.1(8) . . ? C37 C36 C35 120.4(7) . . ? C36 C37 C32 121.6(8) . . ? C39 C38 C43 118.1(7) . . ? C39 C38 C35 119.9(7) . . ? C43 C38 C35 121.9(7) . . ? C38 C39 C40 121.6(8) . . ? C41 C40 C39 119.4(8) . . ? C40 C41 C42 120.7(8) . . ? C41 C42 C43 120.6(8) . . ? C42 C43 C38 119.5(8) . . ? C42 C43 C44 117.9(7) . . ? C38 C43 C44 122.4(7) . . ? O14 C44 O13 125.3(8) . . ? O14 C44 C43 119.5(8) . . ? O13 C44 C43 115.2(7) . . ? C45' C45 N2' 56(2) . . ? C45' C45 N1 57(2) . . ? N2' C45 N1 104.4(18) . . ? C45 C45' N2' 81(3) . . ? C45 C45' N1 86(3) . . ? N2' C45' N1 140(3) . . ? C45 C45' C46 131(4) . . ? N2' C45' C46 52(2) . . ? N1 C45' C46 119(3) . . ? C45 C45' C47' 123(4) . . ? N2' C45' C47' 113(3) . . ? N1 C45' C47' 48.0(17) . . ? C46 C45' C47' 72(2) . . ? C45 C45' C46' 131(3) . . ? N2' C45' C46' 64(2) . . ? N1 C45' C46' 100(2) . . ? C46 C45' C46' 19.6(14) . . ? C47' C45' C46' 54(2) . . ? C46' C46 N2' 118(8) . . ? C46' C46 C45' 98(7) . . ? N2' C46 C45' 51.9(19) . . ? C46' C46 N2 17(6) . . ? N2' C46 N2 134(3) . . ? C45' C46 N2 104(2) . . ? C46' C46 C47' 46(6) . . ? N2' C46 C47' 100(2) . . ? C45' C46 C47' 57.2(18) . . ? N2 C46 C47' 47.2(14) . . ? C46 C46' N2 154(9) . . ? C46 C46' C47' 119(8) . . ? N2 C46' C47' 63(3) . . ? C46 C46' N2' 43(6) . . ? N2 C46' N2' 160(4) . . ? C47' C46' N2' 101(3) . . ? C46 C46' C45' 62(6) . . ? N2 C46' C45' 124(3) . . ? C47' C46' C45' 61(2) . . ? N2' C46' C45' 43.8(15) . . ? C46 C46' C47 138(8) . . ? N2 C46' C47 44(2) . . ? C47' C46' C47 20.4(17) . . ? N2' C46' C47 119(2) . . ? C45' C46' C47 81(2) . . ? C47' C47 N2 70(5) . . ? C47' C47 N1 39(4) . . ? N2 C47 N1 108(2) . . ? C47' C47 C46' 41(4) . . ? N2 C47 C46' 30.4(15) . . ? N1 C47 C46' 77.4(17) . . ? C47 C47' N1 117(6) . . ? C47 C47' N2 78(5) . . ? N1 C47' N2 159(3) . . ? C47 C47' C46' 119(6) . . ? N1 C47' C46' 118(3) . . ? N2 C47' C46' 42.5(18) . . ? C47 C47' C45' 168(6) . . ? N1 C47' C45' 55.3(17) . . ? N2 C47' C45' 107(3) . . ? C46' C47' C45' 65(2) . . ? C47 C47' C46 134(5) . . ? N1 C47' C46 106(2) . . ? N2 C47' C46 56.7(18) . . ? C46' C47' C46 15.8(19) . . ? C45' C47' C46 51.0(18) . . ? N2 C48 C48' 112(2) 2_564 . ? N2' C48' C48 109.6(18) . . ? C7 O1 Cd1 95.7(5) . . ? C7 O2 Cd1 87.2(5) . . ? C8 O3 Cd3 129.7(5) . 1_455 ? C8 O4 Cd1 116.6(5) . 1_455 ? C8 O4 Cd4 109.8(5) . 1_455 ? Cd1 O4 Cd4 100.7(2) 1_455 1_455 ? C5 O5 C9 119.1(7) . . ? C22 O6 Cd3 137.4(6) . 2 ? C22 O7 Cd4 121.8(7) . 1_445 ? C29 O8 Cd4 98.7(5) . . ? C29 O9 Cd1 117.5(5) . . ? C29 O9 Cd4 85.5(5) . . ? Cd1 O9 Cd4 93.94(19) . . ? C30 O10 Cd3 143.5(6) . 2_565 ? C30 O11 Cd4 113.5(5) . 1_455 ? C27 O12 C31 115.2(7) . . ? C44 O13 Cd2 117.1(5) . 1_556 ? C44 O14 Cd1 120.2(6) . 1_556 ? Cd2 O15 Cd1 101.27(19) . . ? Cd2 O15 Cd3 123.0(2) . . ? Cd1 O15 Cd3 110.32(19) . . ? Cd4 O16 Cd3 102.55(19) . 2_665 ? Cd4 O16 Cd3 125.6(2) . . ? Cd3 O16 Cd3 100.4(2) 2_665 . ? C47' N1 C45' 77(2) . . ? C47' N1 C45 107.5(19) . . ? C45' N1 C45 37.5(14) . . ? C47' N1 C47 24(2) . . ? C45' N1 C47 100.3(19) . . ? C45 N1 C47 126.9(15) . . ? C47' N1 Cd2 137.0(17) . . ? C45' N1 Cd2 138.3(15) . . ? C45 N1 Cd2 115.2(11) . . ? C47 N1 Cd2 117.2(12) . . ? C46' N2 C47' 74(3) . . ? C46' N2 C47 105(3) . . ? C47' N2 C47 32.4(14) . . ? C46' N2 C46 9(3) . . ? C47' N2 C46 76(2) . . ? C47 N2 C46 108(2) . . ? C46' N2 C48 127(3) . 2_564 ? C47' N2 C48 159(3) . 2_564 ? C47 N2 C48 127(2) . 2_564 ? C46 N2 C48 125(2) . 2_564 ? C45' N2' C46 76(3) . . ? C45' N2' C45 42.9(17) . . ? C46 N2' C45 117(2) . . ? C45' N2' C46' 73(2) . . ? C46 N2' C46' 19(2) . . ? C45 N2' C46' 108(2) . . ? C45' N2' C48' 152(2) . . ? C46 N2' C48' 119(2) . . ? C45 N2' C48' 123(2) . . ? C46' N2' C48' 129(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O4 Cd1 Cd2 N1 -64.1(18) 1_655 . . . ? O15 Cd1 Cd2 N1 -4.4(18) . . . . ? O1 Cd1 Cd2 N1 145.3(18) . . . . ? O14 Cd1 Cd2 N1 -146.9(18) 1_554 . . . ? O2 Cd1 Cd2 N1 112.2(18) . . . . ? O9 Cd1 Cd2 N1 44.8(18) . . . . ? C7 Cd1 Cd2 N1 128.8(18) . . . . ? O4 Cd1 Cd2 O13 122.0(3) 1_655 . . 1_554 ? O15 Cd1 Cd2 O13 -178.3(3) . . . 1_554 ? O1 Cd1 Cd2 O13 -28.6(2) . . . 1_554 ? O14 Cd1 Cd2 O13 39.2(2) 1_554 . . 1_554 ? O2 Cd1 Cd2 O13 -61.7(2) . . . 1_554 ? O9 Cd1 Cd2 O13 -129.1(2) . . . 1_554 ? C7 Cd1 Cd2 O13 -45.1(3) . . . 1_554 ? O4 Cd1 Cd2 O15 -59.7(3) 1_655 . . . ? O1 Cd1 Cd2 O15 149.7(3) . . . . ? O14 Cd1 Cd2 O15 -142.5(3) 1_554 . . . ? O2 Cd1 Cd2 O15 116.6(3) . . . . ? O9 Cd1 Cd2 O15 49.2(3) . . . . ? C7 Cd1 Cd2 O15 133.2(3) . . . . ? O4 Cd1 Cd2 O1W 31.8(2) 1_655 . . . ? O15 Cd1 Cd2 O1W 91.5(3) . . . . ? O1 Cd1 Cd2 O1W -118.8(2) . . . . ? O14 Cd1 Cd2 O1W -50.9(2) 1_554 . . . ? O2 Cd1 Cd2 O1W -151.9(2) . . . . ? O9 Cd1 Cd2 O1W 140.7(2) . . . . ? C7 Cd1 Cd2 O1W -135.3(2) . . . . ? O4 Cd1 Cd2 O2W -155.8(3) 1_655 . . . ? O15 Cd1 Cd2 O2W -96.1(3) . . . . ? O1 Cd1 Cd2 O2W 53.6(2) . . . . ? O14 Cd1 Cd2 O2W 121.4(2) 1_554 . . . ? O2 Cd1 Cd2 O2W 20.5(2) . . . . ? O9 Cd1 Cd2 O2W -46.9(2) . . . . ? C7 Cd1 Cd2 O2W 37.1(2) . . . . ? C6 C1 C2 C3 2.6(11) . . . . ? C7 C1 C2 C3 -175.8(7) . . . . ? C1 C2 C3 C4 -1.2(11) . . . . ? C1 C2 C3 C8 174.0(7) . . . . ? C2 C3 C4 C5 -0.8(12) . . . . ? C8 C3 C4 C5 -175.9(7) . . . . ? C3 C4 C5 O5 -177.7(8) . . . . ? C3 C4 C5 C6 1.5(13) . . . . ? O5 C5 C6 C1 179.2(8) . . . . ? C4 C5 C6 C1 0.0(13) . . . . ? C2 C1 C6 C5 -2.0(12) . . . . ? C7 C1 C6 C5 176.4(7) . . . . ? C6 C1 C7 O1 0.7(11) . . . . ? C2 C1 C7 O1 179.1(7) . . . . ? C6 C1 C7 O2 -177.4(7) . . . . ? C2 C1 C7 O2 1.0(11) . . . . ? C6 C1 C7 Cd1 -3(11) . . . . ? C2 C1 C7 Cd1 175(10) . . . . ? O4 Cd1 C7 O1 -19.9(6) 1_655 . . . ? O15 Cd1 C7 O1 177.9(4) . . . . ? O14 Cd1 C7 O1 84.2(5) 1_554 . . . ? O2 Cd1 C7 O1 -178.4(8) . . . . ? O9 Cd1 C7 O1 -92.9(5) . . . . ? Cd2 Cd1 C7 O1 146.6(4) . . . . ? O4 Cd1 C7 O2 158.5(4) 1_655 . . . ? O15 Cd1 C7 O2 -3.7(5) . . . . ? O1 Cd1 C7 O2 178.4(8) . . . . ? O14 Cd1 C7 O2 -97.4(4) 1_554 . . . ? O9 Cd1 C7 O2 85.5(4) . . . . ? Cd2 Cd1 C7 O2 -35.0(4) . . . . ? O4 Cd1 C7 C1 -16(10) 1_655 . . . ? O15 Cd1 C7 C1 -178(100) . . . . ? O1 Cd1 C7 C1 4(10) . . . . ? O14 Cd1 C7 C1 88(10) 1_554 . . . ? O2 Cd1 C7 C1 -175(10) . . . . ? O9 Cd1 C7 C1 -89(10) . . . . ? Cd2 Cd1 C7 C1 150(10) . . . . ? C2 C3 C8 O3 30.6(10) . . . . ? C4 C3 C8 O3 -154.2(7) . . . . ? C2 C3 C8 O4 -150.6(7) . . . . ? C4 C3 C8 O4 24.6(11) . . . . ? O5 C9 C10 C11 -142.9(8) . . . . ? O5 C9 C10 C15 40.0(11) . . . . ? C15 C10 C11 C12 0.0(13) . . . . ? C9 C10 C11 C12 -177.3(8) . . . . ? C10 C11 C12 C13 -0.8(14) . . . . ? C11 C12 C13 C14 1.5(13) . . . . ? C11 C12 C13 C16 178.4(8) . . . . ? C12 C13 C14 C15 -1.3(13) . . . . ? C16 C13 C14 C15 -178.3(8) . . . . ? C13 C14 C15 C10 0.5(14) . . . . ? C11 C10 C15 C14 0.2(13) . . . . ? C9 C10 C15 C14 177.5(9) . . . . ? C14 C13 C16 C17 -134.1(10) . . . . ? C12 C13 C16 C17 49.0(13) . . . . ? C14 C13 C16 C21 50.7(12) . . . . ? C12 C13 C16 C21 -126.1(9) . . . . ? C21 C16 C17 C18' 16.5(18) . . . . ? C13 C16 C17 C18' -158.7(14) . . . . ? C21 C16 C17 C22 -179.4(10) . . . . ? C13 C16 C17 C22 5.4(16) . . . . ? C21 C16 C17 C18 -16.3(17) . . . . ? C13 C16 C17 C18 168.5(13) . . . . ? C16 C17 C18' C18 -94(4) . . . . ? C22 C17 C18' C18 100(4) . . . . ? C16 C17 C18' C19' -21(3) . . . . ? C22 C17 C18' C19' 173.5(19) . . . . ? C18 C17 C18' C19' 74(4) . . . . ? C16 C17 C18' C19 -45(2) . . . . ? C22 C17 C18' C19 149.1(14) . . . . ? C18 C17 C18' C19 49(3) . . . . ? C19' C18' C18 C19 -5(3) . . . . ? C17 C18' C18 C19 117(2) . . . . ? C17 C18' C18 C19' 122.6(16) . . . . ? C19 C18' C18 C19' 5(3) . . . . ? C19' C18' C18 C17 -122.6(16) . . . . ? C19 C18' C18 C17 -117(2) . . . . ? C16 C17 C18 C18' 102(4) . . . . ? C22 C17 C18 C18' -93(4) . . . . ? C16 C17 C18 C19 12(3) . . . . ? C18' C17 C18 C19 -89(4) . . . . ? C22 C17 C18 C19 177.2(18) . . . . ? C16 C17 C18 C19' 44(2) . . . . ? C18' C17 C18 C19' -58(4) . . . . ? C22 C17 C18 C19' -151.2(17) . . . . ? C18' C18 C19 C19' 10(5) . . . . ? C17 C18 C19 C19' 79(3) . . . . ? C18' C18 C19 C20 -63(5) . . . . ? C19' C18 C19 C20 -73(3) . . . . ? C17 C18 C19 C20 5(3) . . . . ? C19' C18 C19 C18' -10(5) . . . . ? C17 C18 C19 C18' 69(4) . . . . ? C18 C18' C19 C19' -168(6) . . . . ? C17 C18' C19 C19' 123(4) . . . . ? C18 C18' C19 C20 125(4) . . . . ? C19' C18' C19 C20 -67(3) . . . . ? C17 C18' C19 C20 56(2) . . . . ? C19' C18' C19 C18 168(6) . . . . ? C17 C18' C19 C18 -69(4) . . . . ? C20 C19 C19' C18' 116(2) . . . . ? C18 C19 C19' C18' -5(3) . . . . ? C20 C19 C19' C18 121.1(15) . . . . ? C18' C19 C19' C18 5(3) . . . . ? C18 C19 C19' C20 -121.1(15) . . . . ? C18' C19 C19' C20 -116(2) . . . . ? C18 C18' C19' C19 10(5) . . . . ? C17 C18' C19' C19 -67(4) . . . . ? C17 C18' C19' C18 -77(4) . . . . ? C19 C18' C19' C18 -10(5) . . . . ? C18 C18' C19' C20 82(4) . . . . ? C17 C18' C19' C20 5(3) . . . . ? C19 C18' C19' C20 72(3) . . . . ? C18' C18 C19' C19 -170(5) . . . . ? C17 C18 C19' C19 -115(3) . . . . ? C19 C18 C19' C18' 170(5) . . . . ? C17 C18 C19' C18' 55(3) . . . . ? C18' C18 C19' C20 -111(4) . . . . ? C19 C18 C19' C20 58(3) . . . . ? C17 C18 C19' C20 -57(2) . . . . ? C19' C19 C20 C21 -90(3) . . . . ? C18 C19 C20 C21 -19(3) . . . . ? C18' C19 C20 C21 -42(2) . . . . ? C18 C19 C20 C19' 71(3) . . . . ? C18' C19 C20 C19' 48(2) . . . . ? C19 C19' C20 C21 107(3) . . . . ? C18' C19' C20 C21 14(3) . . . . ? C18 C19' C20 C21 46(2) . . . . ? C18' C19' C20 C19 -93(4) . . . . ? C18 C19' C20 C19 -61(3) . . . . ? C19 C20 C21 C16 15.7(19) . . . . ? C19' C20 C21 C16 -18.1(18) . . . . ? C17 C16 C21 C20 3.2(14) . . . . ? C13 C16 C21 C20 178.6(9) . . . . ? C16 C17 C22 O6 58.6(15) . . . . ? C18' C17 C22 O6 -136.5(14) . . . . ? C18 C17 C22 O6 -104.9(14) . . . . ? C16 C17 C22 O7 -120.2(12) . . . . ? C18' C17 C22 O7 44.8(17) . . . . ? C18 C17 C22 O7 76.4(16) . . . . ? C28 C23 C24 C25 0.3(12) . . . . ? C29 C23 C24 C25 -177.9(7) . . . . ? C23 C24 C25 C26 -0.6(12) . . . . ? C23 C24 C25 C30 -178.5(7) . . . . ? C24 C25 C26 C27 0.0(12) . . . . ? C30 C25 C26 C27 177.9(8) . . . . ? C25 C26 C27 O12 177.2(7) . . . . ? C25 C26 C27 C28 0.9(13) . . . . ? O12 C27 C28 C23 -177.2(8) . . . . ? C26 C27 C28 C23 -1.2(13) . . . . ? C24 C23 C28 C27 0.6(12) . . . . ? C29 C23 C28 C27 178.9(7) . . . . ? C24 C23 C29 O8 159.3(7) . . . . ? C28 C23 C29 O8 -18.9(11) . . . . ? C24 C23 C29 O9 -20.6(11) . . . . ? C28 C23 C29 O9 161.1(7) . . . . ? C24 C23 C29 Cd4 129(4) . . . . ? C28 C23 C29 Cd4 -49(4) . . . . ? O11 Cd4 C29 O8 12.9(6) 1_655 . . . ? O16 Cd4 C29 O8 -171.9(4) . . . . ? O7 Cd4 C29 O8 -82.4(5) 1_665 . . . ? O9 Cd4 C29 O8 175.5(8) . . . . ? O4 Cd4 C29 O8 101.1(5) 1_655 . . . ? O11 Cd4 C29 O9 -162.6(4) 1_655 . . . ? O16 Cd4 C29 O9 12.6(5) . . . . ? O8 Cd4 C29 O9 -175.5(8) . . . . ? O7 Cd4 C29 O9 102.2(5) 1_665 . . . ? O4 Cd4 C29 O9 -74.4(4) 1_655 . . . ? O11 Cd4 C29 C23 45(4) 1_655 . . . ? O16 Cd4 C29 C23 -139(4) . . . . ? O8 Cd4 C29 C23 32(4) . . . . ? O7 Cd4 C29 C23 -50(4) 1_665 . . . ? O9 Cd4 C29 C23 -152(4) . . . . ? O4 Cd4 C29 C23 134(4) 1_655 . . . ? C26 C25 C30 O10 -172.4(8) . . . . ? C24 C25 C30 O10 5.5(12) . . . . ? C26 C25 C30 O11 4.3(12) . . . . ? C24 C25 C30 O11 -177.8(7) . . . . ? O12 C31 C32 C33 29.3(12) . . . . ? O12 C31 C32 C37 -152.5(8) . . . . ? C37 C32 C33 C34 -1.2(12) . . . . ? C31 C32 C33 C34 176.9(8) . . . . ? C32 C33 C34 C35 -0.3(13) . . . . ? C33 C34 C35 C36 1.8(12) . . . . ? C33 C34 C35 C38 -178.2(7) . . . . ? C34 C35 C36 C37 -1.8(12) . . . . ? C38 C35 C36 C37 178.2(7) . . . . ? C35 C36 C37 C32 0.2(12) . . . . ? C33 C32 C37 C36 1.3(12) . . . . ? C31 C32 C37 C36 -177.0(8) . . . . ? C36 C35 C38 C39 -128.1(9) . . . . ? C34 C35 C38 C39 51.9(12) . . . . ? C36 C35 C38 C43 47.5(11) . . . . ? C34 C35 C38 C43 -132.5(9) . . . . ? C43 C38 C39 C40 -0.3(13) . . . . ? C35 C38 C39 C40 175.4(8) . . . . ? C38 C39 C40 C41 -1.6(14) . . . . ? C39 C40 C41 C42 2.1(15) . . . . ? C40 C41 C42 C43 -0.8(16) . . . . ? C41 C42 C43 C38 -1.1(15) . . . . ? C41 C42 C43 C44 173.5(9) . . . . ? C39 C38 C43 C42 1.6(13) . . . . ? C35 C38 C43 C42 -174.0(8) . . . . ? C39 C38 C43 C44 -172.7(9) . . . . ? C35 C38 C43 C44 11.6(13) . . . . ? C42 C43 C44 O14 42.6(12) . . . . ? C38 C43 C44 O14 -143.0(8) . . . . ? C42 C43 C44 O13 -136.6(9) . . . . ? C38 C43 C44 O13 37.8(12) . . . . ? N1 C45 C45' N2' -142(2) . . . . ? N2' C45 C45' N1 142(2) . . . . ? N2' C45 C45' C46 17(3) . . . . ? N1 C45 C45' C46 -125(5) . . . . ? N2' C45 C45' C47' 111(4) . . . . ? N1 C45 C45' C47' -31(3) . . . . ? N2' C45 C45' C46' 43(4) . . . . ? N1 C45 C45' C46' -100(4) . . . . ? C45 C45' C46 C46' 98(8) . . . . ? N2' C45' C46 C46' 119(8) . . . . ? N1 C45' C46 C46' -13(8) . . . . ? C47' C45' C46 C46' -21(7) . . . . ? C45 C45' C46 N2' -21(4) . . . . ? N1 C45' C46 N2' -133(3) . . . . ? C47' C45' C46 N2' -140(3) . . . . ? C46' C45' C46 N2' -119(8) . . . . ? C45 C45' C46 N2 114(5) . . . . ? N2' C45' C46 N2 136(3) . . . . ? N1 C45' C46 N2 3(4) . . . . ? C47' C45' C46 N2 -5(2) . . . . ? C46' C45' C46 N2 16(6) . . . . ? C45 C45' C46 C47' 119(5) . . . . ? N2' C45' C46 C47' 140(3) . . . . ? N1 C45' C46 C47' 7(2) . . . . ? C46' C45' C46 C47' 21(7) . . . . ? N2' C46 C46' N2 163(14) . . . . ? C45' C46 C46' N2 112(18) . . . . ? C47' C46 C46' N2 87(20) . . . . ? N2' C46 C46' C47' 76(9) . . . . ? C45' C46 C46' C47' 25(8) . . . . ? N2 C46 C46' C47' -87(20) . . . . ? C45' C46 C46' N2' -51(5) . . . . ? N2 C46 C46' N2' -163(14) . . . . ? C47' C46 C46' N2' -76(9) . . . . ? N2' C46 C46' C45' 51(5) . . . . ? N2 C46 C46' C45' -112(18) . . . . ? C47' C46 C46' C45' -25(8) . . . . ? N2' C46 C46' C47 82(12) . . . . ? C45' C46 C46' C47 31(12) . . . . ? N2 C46 C46' C47 -81(21) . . . . ? C47' C46 C46' C47 6(5) . . . . ? C45 C45' C46' C46 -99(8) . . . . ? N2' C45' C46' C46 -50(7) . . . . ? N1 C45' C46' C46 168(7) . . . . ? C47' C45' C46' C46 155(8) . . . . ? C45 C45' C46' N2 111(6) . . . . ? N2' C45' C46' N2 159(5) . . . . ? N1 C45' C46' N2 18(5) . . . . ? C46 C45' C46' N2 -150(11) . . . . ? C47' C45' C46' N2 5(4) . . . . ? C45 C45' C46' C47' 106(5) . . . . ? N2' C45' C46' C47' 154(3) . . . . ? N1 C45' C46' C47' 13(2) . . . . ? C46 C45' C46' C47' -155(8) . . . . ? C45 C45' C46' N2' -49(4) . . . . ? N1 C45' C46' N2' -141(3) . . . . ? C46 C45' C46' N2' 50(7) . . . . ? C47' C45' C46' N2' -154(3) . . . . ? C45 C45' C46' C47 101(5) . . . . ? N2' C45' C46' C47 150(2) . . . . ? N1 C45' C46' C47 8(2) . . . . ? C46 C45' C46' C47 -160(8) . . . . ? C47' C45' C46' C47 -5(3) . . . . ? C46 C46' C47 C47' -15(13) . . . . ? N2 C46' C47 C47' -157(8) . . . . ? N2' C46' C47 C47' 35(7) . . . . ? C45' C46' C47 C47' 12(6) . . . . ? C46 C46' C47 N2 141(14) . . . . ? C47' C46' C47 N2 157(8) . . . . ? N2' C46' C47 N2 -168(5) . . . . ? C45' C46' C47 N2 169(4) . . . . ? C46 C46' C47 N1 -34(12) . . . . ? N2 C46' C47 N1 -175(4) . . . . ? C47' C46' C47 N1 -18(6) . . . . ? N2' C46' C47 N1 17(3) . . . . ? C45' C46' C47 N1 -6.5(17) . . . . ? N2 C47 C47' N1 -163(5) . . . . ? C46' C47 C47' N1 -151(8) . . . . ? N1 C47 C47' N2 163(5) . . . . ? C46' C47 C47' N2 12(4) . . . . ? N2 C47 C47' C46' -12(4) . . . . ? N1 C47 C47' C46' 151(8) . . . . ? N2 C47 C47' C45' -116(28) . . . . ? N1 C47 C47' C45' 47(25) . . . . ? C46' C47 C47' C45' -104(29) . . . . ? N2 C47 C47' C46 -8(6) . . . . ? N1 C47 C47' C46 155(10) . . . . ? C46' C47 C47' C46 4(4) . . . . ? C46 C46' C47' C47 168(10) . . . . ? N2 C46' C47' C47 18(6) . . . . ? N2' C46' C47' C47 -149(6) . . . . ? C45' C46' C47' C47 -167(7) . . . . ? C46 C46' C47' N1 -41(10) . . . . ? N2 C46' C47' N1 168(4) . . . . ? N2' C46' C47' N1 2(4) . . . . ? C45' C46' C47' N1 -16(3) . . . . ? C47 C46' C47' N1 151(9) . . . . ? C46 C46' C47' N2 151(10) . . . . ? N2' C46' C47' N2 -167(4) . . . . ? C45' C46' C47' N2 176(3) . . . . ? C47 C46' C47' N2 -18(6) . . . . ? C46 C46' C47' C45' -25(8) . . . . ? N2 C46' C47' C45' -176(3) . . . . ? N2' C46' C47' C45' 18(2) . . . . ? C47 C46' C47' C45' 167(7) . . . . ? N2 C46' C47' C46 -151(10) . . . . ? N2' C46' C47' C46 43(8) . . . . ? C45' C46' C47' C46 25(8) . . . . ? C47 C46' C47' C46 -168(10) . . . . ? C45 C45' C47' C47 -9(30) . . . . ? N2' C45' C47' C47 85(28) . . . . ? N1 C45' C47' C47 -53(28) . . . . ? C46 C45' C47' C47 119(28) . . . . ? C46' C45' C47' C47 110(28) . . . . ? C45 C45' C47' N1 44(4) . . . . ? N2' C45' C47' N1 138(3) . . . . ? C46 C45' C47' N1 171(3) . . . . ? C46' C45' C47' N1 163(3) . . . . ? C45 C45' C47' N2 -122(4) . . . . ? N2' C45' C47' N2 -28(4) . . . . ? N1 C45' C47' N2 -166(3) . . . . ? C46 C45' C47' N2 5(3) . . . . ? C46' C45' C47' N2 -3(2) . . . . ? C45 C45' C47' C46' -119(4) . . . . ? N2' C45' C47' C46' -25(3) . . . . ? N1 C45' C47' C46' -163(3) . . . . ? C46 C45' C47' C46' 9(3) . . . . ? C45 C45' C47' C46 -127(4) . . . . ? N2' C45' C47' C46 -33(3) . . . . ? N1 C45' C47' C46 -171(3) . . . . ? C46' C45' C47' C46 -9(3) . . . . ? C46' C46 C47' C47 -14(12) . . . . ? N2' C46 C47' C47 -134(8) . . . . ? C45' C46 C47' C47 -165(9) . . . . ? N2 C46 C47' C47 9(7) . . . . ? C46' C46 C47' N1 143(9) . . . . ? N2' C46 C47' N1 23(3) . . . . ? C45' C46 C47' N1 -7(2) . . . . ? N2 C46 C47' N1 166(3) . . . . ? C46' C46 C47' N2 -23(8) . . . . ? N2' C46 C47' N2 -143(3) . . . . ? C45' C46 C47' N2 -174(3) . . . . ? N2' C46 C47' C46' -120(10) . . . . ? C45' C46 C47' C46' -150(10) . . . . ? N2 C46 C47' C46' 23(8) . . . . ? C46' C46 C47' C45' 150(10) . . . . ? N2' C46 C47' C45' 31(2) . . . . ? N2 C46 C47' C45' 174(3) . . . . ? N2 C48 C48' N2' 82(2) 2_564 . . . ? O2 C7 O1 Cd1 -1.7(8) . . . . ? C1 C7 O1 Cd1 -179.8(6) . . . . ? O4 Cd1 O1 C7 165.0(5) 1_655 . . . ? O15 Cd1 O1 C7 -3.3(7) . . . . ? O14 Cd1 O1 C7 -93.8(5) 1_554 . . . ? O2 Cd1 O1 C7 0.9(4) . . . . ? O9 Cd1 O1 C7 84.0(5) . . . . ? Cd2 Cd1 O1 C7 -38.0(5) . . . . ? O1 C7 O2 Cd1 1.6(7) . . . . ? C1 C7 O2 Cd1 179.7(6) . . . . ? O4 Cd1 O2 C7 -44.6(8) 1_655 . . . ? O15 Cd1 O2 C7 176.8(4) . . . . ? O1 Cd1 O2 C7 -0.9(4) . . . . ? O14 Cd1 O2 C7 82.0(4) 1_554 . . . ? O9 Cd1 O2 C7 -90.4(4) . . . . ? Cd2 Cd1 O2 C7 142.9(4) . . . . ? O4 C8 O3 Cd3 46.7(11) . . . 1_455 ? C3 C8 O3 Cd3 -134.6(6) . . . 1_455 ? O3 C8 O4 Cd1 26.4(10) . . . 1_455 ? C3 C8 O4 Cd1 -152.3(5) . . . 1_455 ? O3 C8 O4 Cd4 -87.2(8) . . . 1_455 ? C3 C8 O4 Cd4 94.1(7) . . . 1_455 ? C4 C5 O5 C9 -1.4(13) . . . . ? C6 C5 O5 C9 179.4(8) . . . . ? C10 C9 O5 C5 -172.1(8) . . . . ? O7 C22 O6 Cd3 -2.4(17) . . . 2 ? C17 C22 O6 Cd3 179.0(6) . . . 2 ? O6 C22 O7 Cd4 33.8(14) . . . 1_445 ? C17 C22 O7 Cd4 -147.5(7) . . . 1_445 ? O9 C29 O8 Cd4 4.9(8) . . . . ? C23 C29 O8 Cd4 -175.1(6) . . . . ? O11 Cd4 O8 C29 -169.3(5) 1_655 . . . ? O16 Cd4 O8 C29 11.9(6) . . . . ? O7 Cd4 O8 C29 96.8(5) 1_665 . . . ? O9 Cd4 O8 C29 -2.6(4) . . . . ? O4 Cd4 O8 C29 -76.9(5) 1_655 . . . ? O8 C29 O9 Cd1 87.8(8) . . . . ? C23 C29 O9 Cd1 -92.2(8) . . . . ? Cd4 C29 O9 Cd1 92.1(4) . . . . ? O8 C29 O9 Cd4 -4.3(7) . . . . ? C23 C29 O9 Cd4 175.7(6) . . . . ? O4 Cd1 O9 C29 -68.1(6) 1_655 . . . ? O15 Cd1 O9 C29 -173.5(6) . . . . ? O1 Cd1 O9 C29 40.0(6) . . . . ? O14 Cd1 O9 C29 51.7(13) 1_554 . . . ? O2 Cd1 O9 C29 96.0(6) . . . . ? C7 Cd1 O9 C29 67.5(6) . . . . ? Cd2 Cd1 O9 C29 158.3(5) . . . . ? O4 Cd1 O9 Cd4 18.84(18) 1_655 . . . ? O15 Cd1 O9 Cd4 -86.57(18) . . . . ? O1 Cd1 O9 Cd4 127.00(19) . . . . ? O14 Cd1 O9 Cd4 138.6(10) 1_554 . . . ? O2 Cd1 O9 Cd4 -177.1(2) . . . . ? C7 Cd1 O9 Cd4 154.5(2) . . . . ? Cd2 Cd1 O9 Cd4 -114.75(12) . . . . ? O11 Cd4 O9 C29 29.6(6) 1_655 . . . ? O16 Cd4 O9 C29 -168.6(4) . . . . ? O8 Cd4 O9 C29 2.5(4) . . . . ? O7 Cd4 O9 C29 -79.2(5) 1_665 . . . ? O4 Cd4 O9 C29 100.5(4) 1_655 . . . ? O11 Cd4 O9 Cd1 -87.7(4) 1_655 . . . ? O16 Cd4 O9 Cd1 74.10(19) . . . . ? O8 Cd4 O9 Cd1 -114.8(3) . . . . ? O7 Cd4 O9 Cd1 163.5(2) 1_665 . . . ? O4 Cd4 O9 Cd1 -16.80(16) 1_655 . . . ? C29 Cd4 O9 Cd1 -117.3(5) . . . . ? O11 C30 O10 Cd3 51.7(14) . . . 2_565 ? C25 C30 O10 Cd3 -131.9(8) . . . 2_565 ? O10 C30 O11 Cd4 2.9(11) . . . 1_455 ? C25 C30 O11 Cd4 -173.6(5) . . . 1_455 ? C28 C27 O12 C31 -9.0(13) . . . . ? C26 C27 O12 C31 174.8(8) . . . . ? C32 C31 O12 C27 170.5(7) . . . . ? O14 C44 O13 Cd2 18.3(11) . . . 1_556 ? C43 C44 O13 Cd2 -162.5(5) . . . 1_556 ? O13 C44 O14 Cd1 48.4(11) . . . 1_556 ? C43 C44 O14 Cd1 -130.7(7) . . . 1_556 ? N1 Cd2 O15 Cd1 179.0(4) . . . . ? O13 Cd2 O15 Cd1 1.8(3) 1_554 . . . ? O1W Cd2 O15 Cd1 -86.0(2) . . . . ? O2W Cd2 O15 Cd1 84.7(2) . . . . ? N1 Cd2 O15 Cd3 -57.5(5) . . . . ? O13 Cd2 O15 Cd3 125.3(3) 1_554 . . . ? O1W Cd2 O15 Cd3 37.5(3) . . . . ? O2W Cd2 O15 Cd3 -151.8(3) . . . . ? Cd1 Cd2 O15 Cd3 123.5(4) . . . . ? O4 Cd1 O15 Cd2 137.1(2) 1_655 . . . ? O1 Cd1 O15 Cd2 -54.6(4) . . . . ? O14 Cd1 O15 Cd2 32.9(2) 1_554 . . . ? O2 Cd1 O15 Cd2 -58.0(2) . . . . ? O9 Cd1 O15 Cd2 -139.4(2) . . . . ? C7 Cd1 O15 Cd2 -56.3(3) . . . . ? O4 Cd1 O15 Cd3 5.3(3) 1_655 . . . ? O1 Cd1 O15 Cd3 173.7(3) . . . . ? O14 Cd1 O15 Cd3 -98.8(2) 1_554 . . . ? O2 Cd1 O15 Cd3 170.2(2) . . . . ? O9 Cd1 O15 Cd3 88.8(2) . . . . ? C7 Cd1 O15 Cd3 172.0(2) . . . . ? Cd2 Cd1 O15 Cd3 -131.8(3) . . . . ? O3 Cd3 O15 Cd2 -92.2(3) 1_655 . . . ? O10 Cd3 O15 Cd2 79.4(3) 2_565 . . . ? O16 Cd3 O15 Cd2 148.7(6) 2_665 . . . ? O16 Cd3 O15 Cd2 173.8(3) . . . . ? O6 Cd3 O15 Cd2 -6.9(3) 2 . . . ? O3 Cd3 O15 Cd1 27.1(2) 1_655 . . . ? O10 Cd3 O15 Cd1 -161.3(2) 2_565 . . . ? O16 Cd3 O15 Cd1 -92.0(8) 2_665 . . . ? O16 Cd3 O15 Cd1 -66.9(2) . . . . ? O6 Cd3 O15 Cd1 112.3(2) 2 . . . ? O11 Cd4 O16 Cd3 -24.7(3) 1_655 . . 2_665 ? O8 Cd4 O16 Cd3 154.0(2) . . . 2_665 ? O7 Cd4 O16 Cd3 70.2(3) 1_665 . . 2_665 ? O9 Cd4 O16 Cd3 165.7(2) . . . 2_665 ? O4 Cd4 O16 Cd3 -118.0(2) 1_655 . . 2_665 ? C29 Cd4 O16 Cd3 159.9(2) . . . 2_665 ? O11 Cd4 O16 Cd3 88.1(3) 1_655 . . . ? O8 Cd4 O16 Cd3 -93.2(4) . . . . ? O7 Cd4 O16 Cd3 -177.0(3) 1_665 . . . ? O9 Cd4 O16 Cd3 -81.5(3) . . . . ? O4 Cd4 O16 Cd3 -5.2(3) 1_655 . . . ? C29 Cd4 O16 Cd3 -87.3(3) . . . . ? O3 Cd3 O16 Cd4 -17.2(3) 1_655 . . . ? O10 Cd3 O16 Cd4 159.4(3) 2_565 . . . ? O16 Cd3 O16 Cd4 -113.8(4) 2_665 . . . ? O15 Cd3 O16 Cd4 71.9(3) . . . . ? O6 Cd3 O16 Cd4 -103.8(11) 2 . . . ? O3 Cd3 O16 Cd3 96.6(2) 1_655 . . 2_665 ? O10 Cd3 O16 Cd3 -86.9(2) 2_565 . . 2_665 ? O16 Cd3 O16 Cd3 0.0 2_665 . . 2_665 ? O15 Cd3 O16 Cd3 -174.4(2) . . . 2_665 ? O6 Cd3 O16 Cd3 10.0(12) 2 . . 2_665 ? C47 C47' N1 C45' 169(7) . . . . ? N2 C47' N1 C45' 40(9) . . . . ? C46' C47' N1 C45' 18(3) . . . . ? C46 C47' N1 C45' 7(2) . . . . ? C47 C47' N1 C45 147(6) . . . . ? N2 C47' N1 C45 18(10) . . . . ? C46' C47' N1 C45 -4(4) . . . . ? C45' C47' N1 C45 -21.8(19) . . . . ? C46 C47' N1 C45 -15(3) . . . . ? N2 C47' N1 C47 -129(14) . . . . ? C46' C47' N1 C47 -151(9) . . . . ? C45' C47' N1 C47 -169(7) . . . . ? C46 C47' N1 C47 -162(8) . . . . ? C47 C47' N1 Cd2 -40(8) . . . . ? N2 C47' N1 Cd2 -170(8) . . . . ? C46' C47' N1 Cd2 168.5(18) . . . . ? C45' C47' N1 Cd2 151(2) . . . . ? C46 C47' N1 Cd2 157.8(15) . . . . ? C45 C45' N1 C47' -144(3) . . . . ? N2' C45' N1 C47' -74(5) . . . . ? C46 C45' N1 C47' -9(3) . . . . ? C46' C45' N1 C47' -14(3) . . . . ? N2' C45' N1 C45 70(5) . . . . ? C46 C45' N1 C45 135(4) . . . . ? C47' C45' N1 C45 144(3) . . . . ? C46' C45' N1 C45 130(4) . . . . ? C45 C45' N1 C47 -140(3) . . . . ? N2' C45' N1 C47 -70(5) . . . . ? C46 C45' N1 C47 -5(3) . . . . ? C47' C45' N1 C47 5(3) . . . . ? C46' C45' N1 C47 -9(3) . . . . ? C45 C45' N1 Cd2 66(3) . . . . ? N2' C45' N1 Cd2 136(4) . . . . ? C46 C45' N1 Cd2 -159.4(19) . . . . ? C47' C45' N1 Cd2 -150(3) . . . . ? C46' C45' N1 Cd2 -163.9(17) . . . . ? C45' C45 N1 C47' 36(3) . . . . ? N2' C45 N1 C47' 5(3) . . . . ? N2' C45 N1 C45' -32(2) . . . . ? C45' C45 N1 C47 52(4) . . . . ? N2' C45 N1 C47 21(3) . . . . ? C45' C45 N1 Cd2 -138(2) . . . . ? N2' C45 N1 Cd2 -169.6(12) . . . . ? N2 C47 N1 C47' 16(5) . . . . ? C46' C47 N1 C47' 19(6) . . . . ? C47' C47 N1 C45' -11(7) . . . . ? N2 C47 N1 C45' 5(3) . . . . ? C46' C47 N1 C45' 8(2) . . . . ? C47' C47 N1 C45 -40(7) . . . . ? N2 C47 N1 C45 -24(3) . . . . ? C46' C47 N1 C45 -21(3) . . . . ? C47' C47 N1 Cd2 150(6) . . . . ? N2 C47 N1 Cd2 166.7(17) . . . . ? C46' C47 N1 Cd2 169.2(12) . . . . ? O13 Cd2 N1 C47' -103(3) 1_554 . . . ? O15 Cd2 N1 C47' 80(3) . . . . ? O1W Cd2 N1 C47' -12(3) . . . . ? O2W Cd2 N1 C47' 175(3) . . . . ? Cd1 Cd2 N1 C47' 83(3) . . . . ? O13 Cd2 N1 C45' 31(2) 1_554 . . . ? O15 Cd2 N1 C45' -146(2) . . . . ? O1W Cd2 N1 C45' 123(2) . . . . ? O2W Cd2 N1 C45' -51(2) . . . . ? Cd1 Cd2 N1 C45' -142(2) . . . . ? O13 Cd2 N1 C45 68.9(13) 1_554 . . . ? O15 Cd2 N1 C45 -108.2(12) . . . . ? O1W Cd2 N1 C45 160.4(12) . . . . ? O2W Cd2 N1 C45 -13.1(12) . . . . ? Cd1 Cd2 N1 C45 -105(2) . . . . ? O13 Cd2 N1 C47 -120.4(15) 1_554 . . . ? O15 Cd2 N1 C47 62.4(16) . . . . ? O1W Cd2 N1 C47 -29.0(16) . . . . ? O2W Cd2 N1 C47 157.6(15) . . . . ? Cd1 Cd2 N1 C47 66(3) . . . . ? C46 C46' N2 C47' -101(20) . . . . ? N2' C46' N2 C47' 42(11) . . . . ? C45' C46' N2 C47' -5(4) . . . . ? C47 C46' N2 C47' 9(3) . . . . ? C46 C46' N2 C47 -110(20) . . . . ? C47' C46' N2 C47 -9(3) . . . . ? N2' C46' N2 C47 33(13) . . . . ? C45' C46' N2 C47 -14(5) . . . . ? C47' C46' N2 C46 101(20) . . . . ? N2' C46' N2 C46 143(29) . . . . ? C45' C46' N2 C46 96(21) . . . . ? C47 C46' N2 C46 110(20) . . . . ? C46 C46' N2 C48 83(20) . . . 2_564 ? C47' C46' N2 C48 -176(4) . . . 2_564 ? N2' C46' N2 C48 -134(10) . . . 2_564 ? C45' C46' N2 C48 179(2) . . . 2_564 ? C47 C46' N2 C48 -167(5) . . . 2_564 ? C47 C47' N2 C46' -164(6) . . . . ? N1 C47' N2 C46' -29(10) . . . . ? C45' C47' N2 C46' 4(3) . . . . ? C46 C47' N2 C46' 9(3) . . . . ? N1 C47' N2 C47 135(13) . . . . ? C46' C47' N2 C47 164(6) . . . . ? C45' C47' N2 C47 168(7) . . . . ? C46 C47' N2 C47 173(5) . . . . ? C47 C47' N2 C46 -173(5) . . . . ? N1 C47' N2 C46 -38(9) . . . . ? C46' C47' N2 C46 -9(3) . . . . ? C45' C47' N2 C46 -5(2) . . . . ? C47 C47' N2 C48 7(10) . . . 2_564 ? N1 C47' N2 C48 143(7) . . . 2_564 ? C46' C47' N2 C48 172(8) . . . 2_564 ? C45' C47' N2 C48 176(6) . . . 2_564 ? C46 C47' N2 C48 -179(7) . . . 2_564 ? C47' C47 N2 C46' 16(6) . . . . ? N1 C47 N2 C46' 5(4) . . . . ? N1 C47 N2 C47' -11(3) . . . . ? C46' C47 N2 C47' -16(6) . . . . ? C47' C47 N2 C46 7(5) . . . . ? N1 C47 N2 C46 -4(3) . . . . ? C46' C47 N2 C46 -9(3) . . . . ? C47' C47 N2 C48 -177(4) . . . 2_564 ? N1 C47 N2 C48 172(2) . . . 2_564 ? C46' C47 N2 C48 167(5) . . . 2_564 ? N2' C46 N2 C46' -21(17) . . . . ? C45' C46 N2 C46' -71(19) . . . . ? C47' C46 N2 C46' -77(20) . . . . ? C46' C46 N2 C47' 77(20) . . . . ? N2' C46 N2 C47' 55(4) . . . . ? C45' C46 N2 C47' 5(3) . . . . ? C46' C46 N2 C47 73(20) . . . . ? N2' C46 N2 C47 52(5) . . . . ? C45' C46 N2 C47 2(3) . . . . ? C47' C46 N2 C47 -4(3) . . . . ? C46' C46 N2 C48 -104(20) . . . 2_564 ? N2' C46 N2 C48 -125(4) . . . 2_564 ? C45' C46 N2 C48 -175(2) . . . 2_564 ? C47' C46 N2 C48 180(3) . . . 2_564 ? C45 C45' N2' C46 164(3) . . . . ? N1 C45' N2' C46 92(5) . . . . ? C47' C45' N2' C46 41(3) . . . . ? C46' C45' N2' C46 19(2) . . . . ? N1 C45' N2' C45 -72(5) . . . . ? C46 C45' N2' C45 -164(3) . . . . ? C47' C45' N2' C45 -123(4) . . . . ? C46' C45' N2' C45 -145(3) . . . . ? C45 C45' N2' C46' 145(3) . . . . ? N1 C45' N2' C46' 73(5) . . . . ? C46 C45' N2' C46' -19(2) . . . . ? C47' C45' N2' C46' 22(3) . . . . ? C45 C45' N2' C48' -71(6) . . . . ? N1 C45' N2' C48' -142(4) . . . . ? C46 C45' N2' C48' 125(6) . . . . ? C47' C45' N2' C48' 167(4) . . . . ? C46' C45' N2' C48' 145(5) . . . . ? C46' C46 N2' C45' -78(9) . . . . ? N2 C46 N2' C45' -71(4) . . . . ? C47' C46 N2' C45' -33(2) . . . . ? C46' C46 N2' C45 -66(9) . . . . ? C45' C46 N2' C45 12(2) . . . . ? N2 C46 N2' C45 -59(5) . . . . ? C47' C46 N2' C45 -21(3) . . . . ? C45' C46 N2' C46' 78(9) . . . . ? N2 C46 N2' C46' 7(6) . . . . ? C47' C46 N2' C46' 45(8) . . . . ? C46' C46 N2' C48' 128(8) . . . . ? C45' C46 N2' C48' -154(3) . . . . ? N2 C46 N2' C48' 135(3) . . . . ? C47' C46 N2' C48' 173(2) . . . . ? N1 C45 N2' C45' 32(2) . . . . ? C45' C45 N2' C46 -18(4) . . . . ? N1 C45 N2' C46 14(3) . . . . ? C45' C45 N2' C46' -35(3) . . . . ? N1 C45 N2' C46' -4(2) . . . . ? C45' C45 N2' C48' 148(3) . . . . ? N1 C45 N2' C48' 179.7(17) . . . . ? C46 C46' N2' C45' 97(9) . . . . ? N2 C46' N2' C45' -60(12) . . . . ? C47' C46' N2' C45' -23(3) . . . . ? C47 C46' N2' C45' -35(3) . . . . ? N2 C46' N2' C46 -157(19) . . . . ? C47' C46' N2' C46 -120(10) . . . . ? C45' C46' N2' C46 -97(9) . . . . ? C47 C46' N2' C46 -131(10) . . . . ? C46 C46' N2' C45 121(9) . . . . ? N2 C46' N2' C45 -36(12) . . . . ? C47' C46' N2' C45 2(3) . . . . ? C45' C46' N2' C45 24(2) . . . . ? C47 C46' N2' C45 -10(3) . . . . ? C46 C46' N2' C48' -62(9) . . . . ? N2 C46' N2' C48' 140(11) . . . . ? C47' C46' N2' C48' 178(2) . . . . ? C45' C46' N2' C48' -159(3) . . . . ? C47 C46' N2' C48' 166(2) . . . . ? C48 C48' N2' C45' 145(5) . . . . ? C48 C48' N2' C46 -99(3) . . . . ? C48 C48' N2' C45 95(2) . . . . ? C48 C48' N2' C46' -80(3) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.893 _refine_diff_density_min -0.706 _refine_diff_density_rms 0.137 #=========================END data_Compound-4 _database_code_depnum_ccdc_archive 'CCDC 898017' #TrackingRef 'crystals.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H30 N3 O17.5 Zn4' _chemical_formula_sum 'C48 H27 N3 O17.5 Zn4' _chemical_formula_weight 1190.40 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 10.5230(6) _cell_length_b 14.4480(10) _cell_length_c 15.8440(9) _cell_angle_alpha 98.097(5) _cell_angle_beta 106.765(5) _cell_angle_gamma 95.065(5) _cell_volume 2262.3(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2319 _cell_measurement_theta_min 2.8587 _cell_measurement_theta_max 29.0786 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.743 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1192 _exptl_absorpt_coefficient_mu 2.178 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.97808 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlis (Oxford Diffraction, 2006) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini R Ultra' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean 10.2375 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14743 _diffrn_reflns_av_R_equivalents 0.0581 _diffrn_reflns_av_sigmaI/netI 0.1136 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.86 _diffrn_reflns_theta_max 25.03 _reflns_number_total 7953 _reflns_number_gt 5040 _reflns_threshold_expression >2\s(I) _computing_data_collection 'CrysAlis (Oxford Diffraction, 2006)' _computing_cell_refinement CrysAlis _computing_data_reduction CrysAlis _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7953 _refine_ls_number_parameters 670 _refine_ls_number_restraints 54 _refine_ls_R_factor_all 0.1138 _refine_ls_R_factor_gt 0.0597 _refine_ls_wR_factor_ref 0.1144 _refine_ls_wR_factor_gt 0.0954 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.021 _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 -0.33470(6) 0.46702(5) 0.73817(5) 0.0296(2) Uani 1 1 d . . . Zn2 Zn -0.44802(7) 0.31180(5) 0.80487(5) 0.0331(2) Uani 1 1 d . . . Zn3 Zn -0.10722(6) 0.41926(5) 0.92500(4) 0.02578(19) Uani 1 1 d . . . Zn4 Zn 0.11332(6) 0.33787(5) 1.08642(5) 0.0315(2) Uani 1 1 d . . . C1 C 0.0399(5) 0.5174(4) 0.7125(4) 0.0236(14) Uani 1 1 d . . . C2 C 0.1619(5) 0.4845(4) 0.7423(4) 0.0255(14) Uani 1 1 d . . . H2 H 0.1762 0.4480 0.7873 0.031 Uiso 1 1 calc R . . C3 C 0.2625(5) 0.5061(4) 0.7050(4) 0.0241(14) Uani 1 1 d . . . C4 C 0.2395(5) 0.5592(4) 0.6381(4) 0.0290(15) Uani 1 1 d . . . H4 H 0.3077 0.5751 0.6141 0.035 Uiso 1 1 calc R . . C5 C 0.1149(6) 0.5896(5) 0.6056(4) 0.0330(16) Uani 1 1 d . . . C6 C 0.0161(5) 0.5694(4) 0.6436(4) 0.0281(15) Uani 1 1 d . . . H6 H -0.0665 0.5905 0.6232 0.034 Uiso 1 1 calc R . . C7 C -0.0642(6) 0.4981(4) 0.7574(4) 0.0296(16) Uani 1 1 d . . . C8 C 0.3955(5) 0.4712(4) 0.7396(4) 0.0246(14) Uani 1 1 d . . . C9 C -0.0171(6) 0.6699(5) 0.4956(4) 0.0369(17) Uani 1 1 d . . . H9A H -0.0487 0.7082 0.5387 0.044 Uiso 1 1 calc R . . H9B H -0.0836 0.6150 0.4672 0.044 Uiso 1 1 calc R . . C10 C 0.0030(6) 0.7259(4) 0.4263(4) 0.0309(15) Uani 1 1 d . . . C11 C 0.1217(6) 0.7324(5) 0.4048(4) 0.0356(16) Uani 1 1 d . . . H11 H 0.1898 0.6993 0.4316 0.043 Uiso 1 1 calc R . . C12 C 0.1392(6) 0.7881(5) 0.3436(4) 0.0356(16) Uani 1 1 d . . . H12 H 0.2200 0.7922 0.3307 0.043 Uiso 1 1 calc R . . C13 C 0.0409(6) 0.8379(4) 0.3011(4) 0.0298(15) Uani 1 1 d . . . C14 C -0.0806(6) 0.8275(5) 0.3214(4) 0.0414(18) Uani 1 1 d . . . H14 H -0.1507 0.8582 0.2931 0.050 Uiso 1 1 calc R . . C15 C -0.0969(6) 0.7730(5) 0.3821(5) 0.0437(18) Uani 1 1 d . . . H15 H -0.1785 0.7675 0.3941 0.052 Uiso 1 1 calc R . . C16 C 0.0658(6) 0.9020(4) 0.2417(4) 0.0346(16) Uani 1 1 d . . . C17 C 0.1457(6) 0.8846(5) 0.1848(4) 0.0348(16) Uani 1 1 d . . . C18 C 0.1726(7) 0.9508(5) 0.1370(5) 0.054(2) Uani 1 1 d . . . H18 H 0.2289 0.9388 0.1022 0.064 Uiso 1 1 calc R . . C19 C 0.1201(8) 1.0351(5) 0.1377(6) 0.065(2) Uani 1 1 d . . . H19 H 0.1373 1.0780 0.1024 0.077 Uiso 1 1 calc R . . C20 C 0.0415(7) 1.0536(5) 0.1923(5) 0.058(2) Uani 1 1 d . . . H20 H 0.0057 1.1101 0.1949 0.069 Uiso 1 1 calc R . . C21 C 0.0156(7) 0.9890(5) 0.2431(4) 0.0435(18) Uani 1 1 d . . . H21 H -0.0372 1.0034 0.2799 0.052 Uiso 1 1 calc R . . C22 C 0.1965(7) 0.7900(4) 0.1687(4) 0.0313(15) Uani 1 1 d . . . C23 C 0.5124(5) 0.3119(4) 1.1374(4) 0.0244(14) Uani 1 1 d . . . C24 C 0.5307(6) 0.2481(5) 1.1959(4) 0.0370(17) Uani 1 1 d . . . H24 H 0.4623 0.2301 1.2190 0.044 Uiso 1 1 calc R . . C25 C 0.6505(6) 0.2109(5) 1.2205(4) 0.0391(17) Uani 1 1 d . . . C26 C 0.7530(6) 0.2390(4) 1.1858(4) 0.0316(16) Uani 1 1 d . . . H26 H 0.8345 0.2157 1.2032 0.038 Uiso 1 1 calc R . . C27 C 0.7344(5) 0.3006(4) 1.1267(4) 0.0212(13) Uani 1 1 d . . . C28 C 0.6143(5) 0.3369(4) 1.1017(4) 0.0252(14) Uani 1 1 d . . . H28 H 0.6017 0.3782 1.0609 0.030 Uiso 1 1 calc R . . C29 C 0.3849(6) 0.3547(5) 1.1130(4) 0.0298(15) Uani 1 1 d . . . C30 C 0.8450(6) 0.3305(4) 1.0888(4) 0.0275(15) Uani 1 1 d . . . C31 C 0.6539(17) 0.1562(11) 1.3569(11) 0.053(4) Uiso 0.50 1 d P . . C31' C 0.5786(18) 0.1449(12) 1.3332(11) 0.061(5) Uiso 0.50 1 d P . . C32 C 0.6298(12) 0.0593(6) 1.3830(6) 0.069(3) Uani 1 1 d . . . C33 C 0.5168(9) 0.0000(6) 1.3718(5) 0.056(2) Uani 1 1 d . . . H33 H 0.4355 0.0122 1.3355 0.067 Uiso 1 1 calc R . . C34 C 0.5197(7) -0.0775(5) 1.4128(4) 0.0426(18) Uani 1 1 d . . . H34 H 0.4398 -0.1157 1.4046 0.051 Uiso 1 1 calc R . . C35 C 0.6375(7) -0.1007(4) 1.4660(4) 0.0350(16) Uani 1 1 d . . . C36 C 0.7546(7) -0.0414(5) 1.4765(5) 0.050(2) Uani 1 1 d . . . H36 H 0.8364 -0.0551 1.5108 0.060 Uiso 1 1 calc R . . C37 C 0.7501(10) 0.0389(6) 1.4356(6) 0.069(3) Uani 1 1 d . . . H37 H 0.8287 0.0787 1.4440 0.083 Uiso 1 1 calc R . . C38 C 0.6389(6) -0.1809(5) 1.5140(4) 0.0332(16) Uani 1 1 d . . . C39 C 0.5590(6) -0.2685(5) 1.4785(4) 0.0361(16) Uani 1 1 d . . . C40 C 0.5561(8) -0.3348(5) 1.5334(5) 0.056(2) Uani 1 1 d . . . H40 H 0.4993 -0.3915 1.5101 0.067 Uiso 1 1 calc R . . C41 C 0.6335(9) -0.3198(6) 1.6201(5) 0.067(2) Uani 1 1 d . . . H41 H 0.6303 -0.3657 1.6553 0.081 Uiso 1 1 calc R . . C42 C 0.7162(8) -0.2363(6) 1.6552(5) 0.062(2) Uani 1 1 d . . . H42 H 0.7722 -0.2261 1.7139 0.074 Uiso 1 1 calc R . . C43 C 0.7163(7) -0.1681(5) 1.6038(4) 0.0482(19) Uani 1 1 d . . . H43 H 0.7703 -0.1107 1.6296 0.058 Uiso 1 1 calc R . . C44 C 0.4845(6) -0.2982(5) 1.3811(4) 0.0360(17) Uani 1 1 d . . . C45 C -0.5689(7) 0.1394(5) 0.8500(5) 0.051(2) Uani 1 1 d . . . H45 H -0.5221 0.1012 0.8210 0.061 Uiso 1 1 calc R . . C46 C -0.6472(7) 0.2561(5) 0.8984(5) 0.055(2) Uani 1 1 d . . . H46 H -0.6660 0.3174 0.9104 0.066 Uiso 1 1 calc R . . C47' C -0.694(3) 0.000(2) 0.8772(17) 0.103(4) Uani 0.50 1 d PU . . C47 C -0.699(3) 0.018(2) 0.9145(18) 0.101(4) Uani 0.50 1 d PU . . C48 C -0.6227(15) -0.0100(10) 0.9778(10) 0.132(4) Uani 1 1 d U . . O1 O -0.1747(4) 0.5299(3) 0.7279(3) 0.0433(12) Uani 1 1 d . . . O2 O -0.0379(4) 0.4540(3) 0.8212(3) 0.0396(12) Uani 1 1 d . . . O3 O 0.4095(4) 0.4152(3) 0.7927(3) 0.0323(10) Uani 1 1 d . . . O4 O 0.4882(4) 0.5051(3) 0.7094(3) 0.0327(10) Uani 1 1 d . . . O5 O 0.1065(4) 0.6413(3) 0.5391(3) 0.0485(13) Uani 1 1 d . . . O6 O 0.3195(4) 0.7893(3) 0.1913(3) 0.0431(12) Uani 1 1 d . . . O7 O 0.1061(4) 0.7225(3) 0.1273(3) 0.0377(11) Uani 1 1 d . . . O8 O 0.2972(4) 0.3303(3) 1.1516(3) 0.0433(12) Uani 1 1 d . . . O9 O 0.3694(4) 0.4091(3) 1.0589(3) 0.0388(11) Uani 1 1 d . . . O10 O 0.8187(4) 0.3759(3) 1.0275(3) 0.0368(11) Uani 1 1 d . . . O11 O 0.9585(4) 0.3042(3) 1.1249(3) 0.0329(10) Uani 1 1 d . . . O12 O 0.6717(5) 0.1427(4) 1.2741(4) 0.0653(15) Uani 1 1 d . . . O13 O 0.5346(4) -0.2700(3) 1.3254(3) 0.0389(11) Uani 1 1 d . . . O14 O 0.3778(4) -0.3564(3) 1.3599(3) 0.0437(13) Uani 1 1 d . . . O15 O 0.0867(3) 0.4354(3) 1.0116(2) 0.0241(9) Uani 1 1 d . . . O16 O -0.3059(4) 0.4217(3) 0.8547(3) 0.0246(10) Uani 1 1 d . . . O17 O -0.5196(16) 0.0186(10) 1.0293(9) 0.095(3) Uani 0.50 1 d PU . . N1 N -0.6530(6) 0.1082(4) 0.8883(4) 0.0593(18) Uani 1 1 d . . . N2 N -0.7068(6) 0.1825(5) 0.9205(4) 0.0591(18) Uani 1 1 d . . . N3 N -0.5576(5) 0.2331(4) 0.8572(4) 0.0381(14) Uani 1 1 d . . . O1W O 0.0895(4) 0.2177(3) 0.9934(3) 0.0480(13) Uani 1 1 d . . . H16O H -0.347(8) 0.456(5) 0.873(5) 0.08(3) Uiso 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 0.0160(4) 0.0393(5) 0.0393(4) 0.0189(4) 0.0106(3) 0.0067(3) Zn2 0.0278(4) 0.0383(5) 0.0368(4) 0.0166(4) 0.0114(3) 0.0027(3) Zn3 0.0189(4) 0.0327(4) 0.0300(4) 0.0145(3) 0.0087(3) 0.0072(3) Zn4 0.0185(4) 0.0392(5) 0.0450(5) 0.0229(4) 0.0130(3) 0.0107(3) C1 0.014(3) 0.027(3) 0.029(3) 0.002(3) 0.007(2) 0.001(2) C2 0.023(3) 0.027(4) 0.027(3) 0.011(3) 0.006(3) 0.004(3) C3 0.022(3) 0.024(3) 0.031(3) 0.010(3) 0.012(3) 0.004(3) C4 0.020(3) 0.038(4) 0.034(4) 0.010(3) 0.015(3) 0.002(3) C5 0.023(3) 0.047(4) 0.038(4) 0.021(3) 0.015(3) 0.011(3) C6 0.018(3) 0.034(4) 0.037(4) 0.015(3) 0.010(3) 0.010(3) C7 0.017(3) 0.035(4) 0.038(4) -0.002(3) 0.018(3) -0.009(3) C8 0.009(3) 0.028(4) 0.036(4) 0.002(3) 0.006(3) 0.003(3) C9 0.028(4) 0.051(4) 0.040(4) 0.021(3) 0.014(3) 0.017(3) C10 0.031(4) 0.032(4) 0.030(4) 0.004(3) 0.010(3) 0.006(3) C11 0.024(4) 0.046(4) 0.043(4) 0.021(4) 0.011(3) 0.018(3) C12 0.028(4) 0.051(5) 0.037(4) 0.024(3) 0.013(3) 0.017(3) C13 0.036(4) 0.028(4) 0.031(3) 0.013(3) 0.011(3) 0.016(3) C14 0.033(4) 0.057(5) 0.046(4) 0.026(4) 0.016(3) 0.027(3) C15 0.030(4) 0.058(5) 0.057(5) 0.025(4) 0.025(3) 0.013(3) C16 0.030(4) 0.035(4) 0.038(4) 0.006(3) 0.006(3) 0.011(3) C17 0.031(4) 0.037(4) 0.039(4) 0.011(3) 0.012(3) 0.003(3) C18 0.069(5) 0.046(5) 0.069(5) 0.032(4) 0.042(4) 0.022(4) C19 0.080(6) 0.046(5) 0.085(6) 0.035(5) 0.037(5) 0.022(4) C20 0.067(5) 0.038(5) 0.077(6) 0.023(4) 0.025(5) 0.019(4) C21 0.055(5) 0.036(4) 0.046(4) 0.010(4) 0.021(4) 0.015(3) C22 0.038(4) 0.030(4) 0.035(4) 0.020(3) 0.018(3) 0.011(3) C23 0.017(3) 0.034(4) 0.024(3) 0.008(3) 0.007(2) 0.007(3) C24 0.021(3) 0.056(5) 0.046(4) 0.024(4) 0.021(3) 0.006(3) C25 0.038(4) 0.042(4) 0.048(4) 0.028(4) 0.018(3) 0.011(3) C26 0.020(3) 0.041(4) 0.040(4) 0.010(3) 0.016(3) 0.010(3) C27 0.019(3) 0.024(3) 0.025(3) 0.010(3) 0.011(2) 0.004(2) C28 0.019(3) 0.028(3) 0.030(3) 0.008(3) 0.009(3) 0.003(3) C29 0.023(3) 0.046(4) 0.019(3) 0.005(3) 0.003(3) 0.011(3) C30 0.023(4) 0.031(4) 0.031(4) 0.002(3) 0.015(3) 0.002(3) C32 0.137(9) 0.042(5) 0.055(6) 0.027(4) 0.058(6) 0.032(6) C33 0.089(6) 0.047(5) 0.042(5) 0.022(4) 0.022(4) 0.031(5) C34 0.054(5) 0.040(4) 0.039(4) 0.012(4) 0.018(4) 0.007(4) C35 0.046(4) 0.028(4) 0.038(4) 0.006(3) 0.022(3) 0.010(3) C36 0.057(5) 0.044(5) 0.053(5) 0.010(4) 0.022(4) 0.004(4) C37 0.102(8) 0.036(5) 0.088(7) 0.018(5) 0.058(6) -0.004(5) C38 0.038(4) 0.040(4) 0.027(4) 0.013(3) 0.012(3) 0.009(3) C39 0.040(4) 0.039(4) 0.034(4) 0.017(3) 0.015(3) 0.006(3) C40 0.070(6) 0.041(5) 0.056(5) 0.019(4) 0.017(4) 0.001(4) C41 0.103(7) 0.050(5) 0.052(5) 0.034(4) 0.017(5) 0.008(5) C42 0.076(6) 0.071(6) 0.038(4) 0.029(5) 0.005(4) 0.015(5) C43 0.057(5) 0.049(5) 0.039(4) 0.019(4) 0.009(4) 0.005(4) C44 0.027(4) 0.038(4) 0.046(4) 0.013(4) 0.009(3) 0.018(3) C45 0.046(5) 0.050(5) 0.073(5) 0.021(4) 0.037(4) 0.012(4) C46 0.063(5) 0.049(5) 0.066(5) 0.015(4) 0.036(4) 0.017(4) C47' 0.104(6) 0.098(6) 0.110(7) 0.041(6) 0.031(6) 0.000(5) C47 0.102(6) 0.095(6) 0.109(7) 0.040(6) 0.028(6) 0.004(5) C48 0.141(6) 0.122(6) 0.131(6) 0.039(5) 0.034(6) 0.005(5) O1 0.015(2) 0.050(3) 0.079(3) 0.030(3) 0.025(2) 0.010(2) O2 0.028(3) 0.068(3) 0.034(3) 0.024(3) 0.019(2) 0.009(2) O3 0.025(2) 0.039(3) 0.044(3) 0.030(2) 0.014(2) 0.0142(19) O4 0.018(2) 0.038(3) 0.047(3) 0.018(2) 0.0126(19) 0.0093(18) O5 0.027(3) 0.082(4) 0.056(3) 0.050(3) 0.021(2) 0.020(2) O6 0.028(3) 0.038(3) 0.068(3) 0.015(2) 0.016(2) 0.012(2) O7 0.029(2) 0.034(3) 0.051(3) 0.003(2) 0.016(2) 0.006(2) O8 0.016(2) 0.086(4) 0.038(3) 0.029(3) 0.012(2) 0.016(2) O9 0.023(2) 0.054(3) 0.047(3) 0.020(3) 0.014(2) 0.018(2) O10 0.027(2) 0.059(3) 0.038(3) 0.028(2) 0.020(2) 0.010(2) O11 0.019(2) 0.042(3) 0.047(3) 0.024(2) 0.018(2) 0.0090(19) O12 0.055(3) 0.081(4) 0.099(4) 0.069(3) 0.052(3) 0.035(3) O13 0.047(3) 0.038(3) 0.031(2) 0.009(2) 0.010(2) 0.002(2) O14 0.028(3) 0.046(3) 0.054(3) -0.003(2) 0.015(2) 0.001(2) O15 0.018(2) 0.025(2) 0.031(2) 0.0097(19) 0.0079(17) 0.0041(16) O16 0.015(2) 0.034(3) 0.029(2) 0.012(2) 0.0093(18) 0.0080(18) O17 0.095(6) 0.097(6) 0.099(7) 0.039(6) 0.032(6) 0.008(6) N1 0.054(4) 0.050(4) 0.083(5) 0.022(4) 0.030(4) 0.005(3) N2 0.057(4) 0.064(5) 0.072(5) 0.019(4) 0.040(4) 0.005(4) N3 0.039(3) 0.032(3) 0.055(4) 0.016(3) 0.027(3) 0.008(3) O1W 0.047(3) 0.040(3) 0.059(3) 0.008(2) 0.016(2) 0.013(2) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 1.902(4) . ? Zn1 O4 1.935(4) 1_455 ? Zn1 O14 1.985(4) 2_557 ? Zn1 O16 1.995(4) . ? Zn1 Zn2 2.9138(11) . ? Zn2 N3 1.973(5) . ? Zn2 O13 1.981(4) 2_557 ? Zn2 O16 1.982(4) . ? Zn2 O6 2.072(4) 2_566 ? Zn2 O3 2.197(4) 1_455 ? Zn3 O16 2.073(4) . ? Zn3 O15 2.076(4) . ? Zn3 O2 2.086(4) . ? Zn3 O7 2.101(4) 2_566 ? Zn3 O10 2.138(4) 1_455 ? Zn3 O15 2.160(3) 2_567 ? Zn4 O8 1.934(4) . ? Zn4 O11 1.944(4) 1_455 ? Zn4 O15 1.954(4) . ? Zn4 O1W 2.059(4) . ? C1 C2 1.385(7) . ? C1 C6 1.387(8) . ? C1 C7 1.496(7) . ? C2 C3 1.386(7) . ? C2 H2 0.9300 . ? C3 C4 1.373(8) . ? C3 C8 1.508(8) . ? C4 C5 1.398(8) . ? C4 H4 0.9300 . ? C5 O5 1.362(8) . ? C5 C6 1.373(8) . ? C6 H6 0.9300 . ? C7 O2 1.247(8) . ? C7 O1 1.274(7) . ? C8 O3 1.234(7) . ? C8 O4 1.294(7) . ? C9 O5 1.413(7) . ? C9 C10 1.503(9) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C15 1.377(9) . ? C10 C11 1.384(8) . ? C11 C12 1.385(9) . ? C11 H11 0.9300 . ? C12 C13 1.380(8) . ? C12 H12 0.9300 . ? C13 C14 1.406(8) . ? C13 C16 1.469(9) . ? C14 C15 1.363(9) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C21 1.405(9) . ? C16 C17 1.412(8) . ? C17 C18 1.360(9) . ? C17 C22 1.526(8) . ? C18 C19 1.381(10) . ? C18 H18 0.9300 . ? C19 C20 1.375(10) . ? C19 H19 0.9300 . ? C20 C21 1.372(10) . ? C20 H20 0.9300 . ? C21 H21 0.9300 . ? C22 O6 1.241(7) . ? C22 O7 1.258(7) . ? C23 C24 1.384(9) . ? C23 C28 1.393(7) . ? C23 C29 1.499(8) . ? C24 C25 1.388(8) . ? C24 H24 0.9300 . ? C25 O12 1.382(8) . ? C25 C26 1.399(8) . ? C26 C27 1.367(8) . ? C26 H26 0.9300 . ? C27 C28 1.383(7) . ? C27 C30 1.513(8) . ? C28 H28 0.9300 . ? C29 O9 1.230(7) . ? C29 O8 1.296(7) . ? C30 O10 1.226(7) . ? C30 O11 1.283(7) . ? C31 C31' 0.764(19) . ? C31 O12 1.368(16) . ? C31 C32 1.534(19) . ? C31' O12 1.538(17) . ? C31' C32 1.61(2) . ? C32 C33 1.354(11) . ? C32 C37 1.382(12) . ? C33 C34 1.370(10) . ? C33 H33 0.9300 . ? C34 C35 1.382(9) . ? C34 H34 0.9300 . ? C35 C36 1.391(9) . ? C35 C38 1.471(9) . ? C36 C37 1.404(11) . ? C36 H36 0.9300 . ? C37 H37 0.9300 . ? C38 C43 1.398(9) . ? C38 C39 1.401(8) . ? C39 C40 1.386(10) . ? C39 C44 1.496(9) . ? C40 C41 1.354(10) . ? C40 H40 0.9300 . ? C41 C42 1.366(10) . ? C41 H41 0.9300 . ? C42 C43 1.364(10) . ? C42 H42 0.9300 . ? C43 H43 0.9300 . ? C44 O13 1.246(7) . ? C44 O14 1.271(7) . ? C45 N1 1.292(8) . ? C45 N3 1.334(8) . ? C45 H45 0.9300 . ? C46 N2 1.326(9) . ? C46 N3 1.332(7) . ? C46 H46 0.9300 . ? C47' C47 0.63(3) . ? C47' N1 1.55(3) . ? C47' C48 1.59(3) . ? C47 C48 1.24(3) . ? C47 N1 1.50(3) . ? C48 O17 1.153(17) . ? C48 O17 1.548(19) 2_457 ? O3 Zn2 2.197(4) 1_655 ? O4 Zn1 1.935(4) 1_655 ? O6 Zn2 2.072(4) 2_566 ? O7 Zn3 2.101(4) 2_566 ? O10 Zn3 2.138(4) 1_655 ? O11 Zn4 1.944(4) 1_655 ? O13 Zn2 1.981(4) 2_557 ? O14 Zn1 1.985(4) 2_557 ? O15 Zn3 2.160(3) 2_567 ? O16 H16O 0.76(7) . ? O17 O17 1.20(2) 2_457 ? O17 C48 1.548(19) 2_457 ? N1 N2 1.362(8) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn1 O4 128.50(19) . 1_455 ? O1 Zn1 O14 102.16(17) . 2_557 ? O4 Zn1 O14 96.62(16) 1_455 2_557 ? O1 Zn1 O16 112.41(18) . . ? O4 Zn1 O16 105.64(17) 1_455 . ? O14 Zn1 O16 109.05(19) 2_557 . ? O1 Zn1 Zn2 145.10(14) . . ? O4 Zn1 Zn2 86.12(13) 1_455 . ? O14 Zn1 Zn2 74.17(14) 2_557 . ? O16 Zn1 Zn2 42.71(11) . . ? N3 Zn2 O13 102.6(2) . 2_557 ? N3 Zn2 O16 134.02(19) . . ? O13 Zn2 O16 122.63(18) 2_557 . ? N3 Zn2 O6 89.8(2) . 2_566 ? O13 Zn2 O6 91.65(17) 2_557 2_566 ? O16 Zn2 O6 96.05(17) . 2_566 ? N3 Zn2 O3 90.54(19) . 1_455 ? O13 Zn2 O3 85.03(16) 2_557 1_455 ? O16 Zn2 O3 86.12(16) . 1_455 ? O6 Zn2 O3 176.66(16) 2_566 1_455 ? N3 Zn2 Zn1 163.74(15) . . ? O13 Zn2 Zn1 80.22(14) 2_557 . ? O16 Zn2 Zn1 43.08(12) . . ? O6 Zn2 Zn1 106.23(13) 2_566 . ? O3 Zn2 Zn1 73.66(11) 1_455 . ? O16 Zn3 O15 169.95(14) . . ? O16 Zn3 O2 93.40(16) . . ? O15 Zn3 O2 91.59(16) . . ? O16 Zn3 O7 94.81(16) . 2_566 ? O15 Zn3 O7 94.17(15) . 2_566 ? O2 Zn3 O7 86.85(17) . 2_566 ? O16 Zn3 O10 86.01(16) . 1_455 ? O15 Zn3 O10 89.46(15) . 1_455 ? O2 Zn3 O10 176.85(17) . 1_455 ? O7 Zn3 O10 90.11(17) 2_566 1_455 ? O16 Zn3 O15 91.40(15) . 2_567 ? O15 Zn3 O15 79.58(15) . 2_567 ? O2 Zn3 O15 93.55(16) . 2_567 ? O7 Zn3 O15 173.74(15) 2_566 2_567 ? O10 Zn3 O15 89.56(15) 1_455 2_567 ? O8 Zn4 O11 125.37(18) . 1_455 ? O8 Zn4 O15 115.78(18) . . ? O11 Zn4 O15 112.77(16) 1_455 . ? O8 Zn4 O1W 95.71(18) . . ? O11 Zn4 O1W 97.29(17) 1_455 . ? O15 Zn4 O1W 102.10(17) . . ? C2 C1 C6 120.5(5) . . ? C2 C1 C7 118.8(6) . . ? C6 C1 C7 120.7(5) . . ? C1 C2 C3 119.8(6) . . ? C1 C2 H2 120.1 . . ? C3 C2 H2 120.1 . . ? C4 C3 C2 119.5(5) . . ? C4 C3 C8 121.5(5) . . ? C2 C3 C8 119.0(6) . . ? C3 C4 C5 120.8(5) . . ? C3 C4 H4 119.6 . . ? C5 C4 H4 119.6 . . ? O5 C5 C6 126.1(6) . . ? O5 C5 C4 114.3(5) . . ? C6 C5 C4 119.5(6) . . ? C5 C6 C1 119.8(5) . . ? C5 C6 H6 120.1 . . ? C1 C6 H6 120.1 . . ? O2 C7 O1 124.3(5) . . ? O2 C7 C1 119.0(6) . . ? O1 C7 C1 116.6(6) . . ? O3 C8 O4 125.2(5) . . ? O3 C8 C3 120.4(5) . . ? O4 C8 C3 114.4(6) . . ? O5 C9 C10 108.5(5) . . ? O5 C9 H9A 110.0 . . ? C10 C9 H9A 110.0 . . ? O5 C9 H9B 110.0 . . ? C10 C9 H9B 110.0 . . ? H9A C9 H9B 108.4 . . ? C15 C10 C11 117.7(6) . . ? C15 C10 C9 120.6(5) . . ? C11 C10 C9 121.7(6) . . ? C10 C11 C12 120.2(6) . . ? C10 C11 H11 119.9 . . ? C12 C11 H11 119.9 . . ? C13 C12 C11 122.4(6) . . ? C13 C12 H12 118.8 . . ? C11 C12 H12 118.8 . . ? C12 C13 C14 116.5(6) . . ? C12 C13 C16 121.2(5) . . ? C14 C13 C16 122.3(6) . . ? C15 C14 C13 120.9(6) . . ? C15 C14 H14 119.6 . . ? C13 C14 H14 119.6 . . ? C14 C15 C10 122.3(6) . . ? C14 C15 H15 118.8 . . ? C10 C15 H15 118.8 . . ? C21 C16 C17 115.9(6) . . ? C21 C16 C13 120.2(5) . . ? C17 C16 C13 123.8(6) . . ? C18 C17 C16 120.3(6) . . ? C18 C17 C22 117.2(5) . . ? C16 C17 C22 122.4(6) . . ? C17 C18 C19 123.0(7) . . ? C17 C18 H18 118.5 . . ? C19 C18 H18 118.5 . . ? C20 C19 C18 117.8(8) . . ? C20 C19 H19 121.1 . . ? C18 C19 H19 121.1 . . ? C21 C20 C19 120.4(7) . . ? C21 C20 H20 119.8 . . ? C19 C20 H20 119.8 . . ? C20 C21 C16 122.6(6) . . ? C20 C21 H21 118.7 . . ? C16 C21 H21 118.7 . . ? O6 C22 O7 127.7(6) . . ? O6 C22 C17 117.7(5) . . ? O7 C22 C17 114.4(6) . . ? C24 C23 C28 119.4(5) . . ? C24 C23 C29 120.6(5) . . ? C28 C23 C29 120.0(6) . . ? C23 C24 C25 120.4(5) . . ? C23 C24 H24 119.8 . . ? C25 C24 H24 119.8 . . ? O12 C25 C24 123.1(6) . . ? O12 C25 C26 117.5(6) . . ? C24 C25 C26 119.3(6) . . ? C27 C26 C25 120.5(6) . . ? C27 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? C26 C27 C28 120.1(5) . . ? C26 C27 C30 120.4(5) . . ? C28 C27 C30 119.5(6) . . ? C27 C28 C23 120.3(6) . . ? C27 C28 H28 119.8 . . ? C23 C28 H28 119.8 . . ? O9 C29 O8 124.5(6) . . ? O9 C29 C23 119.4(5) . . ? O8 C29 C23 116.1(6) . . ? O10 C30 O11 126.6(5) . . ? O10 C30 C27 118.3(5) . . ? O11 C30 C27 115.1(6) . . ? C31' C31 O12 87(2) . . ? C31' C31 C32 81(2) . . ? O12 C31 C32 108.4(10) . . ? C31 C31' O12 62.8(18) . . ? C31 C31' C32 71(2) . . ? O12 C31' C32 96.9(10) . . ? C33 C32 C37 118.4(8) . . ? C33 C32 C31 132.5(11) . . ? C37 C32 C31 108.6(11) . . ? C33 C32 C31' 104.7(11) . . ? C37 C32 C31' 136.7(11) . . ? C31 C32 C31' 28.0(7) . . ? C32 C33 C34 121.4(8) . . ? C32 C33 H33 119.3 . . ? C34 C33 H33 119.3 . . ? C33 C34 C35 122.2(7) . . ? C33 C34 H34 118.9 . . ? C35 C34 H34 118.9 . . ? C34 C35 C36 116.9(7) . . ? C34 C35 C38 121.8(6) . . ? C36 C35 C38 121.2(6) . . ? C35 C36 C37 120.4(8) . . ? C35 C36 H36 119.8 . . ? C37 C36 H36 119.8 . . ? C32 C37 C36 120.6(8) . . ? C32 C37 H37 119.7 . . ? C36 C37 H37 119.7 . . ? C43 C38 C39 116.3(7) . . ? C43 C38 C35 118.8(6) . . ? C39 C38 C35 124.7(6) . . ? C40 C39 C38 119.7(6) . . ? C40 C39 C44 117.2(6) . . ? C38 C39 C44 122.9(6) . . ? C41 C40 C39 122.1(7) . . ? C41 C40 H40 119.0 . . ? C39 C40 H40 119.0 . . ? C40 C41 C42 119.3(8) . . ? C40 C41 H41 120.3 . . ? C42 C41 H41 120.3 . . ? C43 C42 C41 119.8(7) . . ? C43 C42 H42 120.1 . . ? C41 C42 H42 120.1 . . ? C42 C43 C38 122.8(7) . . ? C42 C43 H43 118.6 . . ? C38 C43 H43 118.6 . . ? O13 C44 O14 123.6(6) . . ? O13 C44 C39 118.6(6) . . ? O14 C44 C39 117.6(6) . . ? N1 C45 N3 111.6(6) . . ? N1 C45 H45 124.2 . . ? N3 C45 H45 124.2 . . ? N2 C46 N3 113.1(6) . . ? N2 C46 H46 123.5 . . ? N3 C46 H46 123.5 . . ? C47 C47' N1 74(5) . . ? C47 C47' C48 46(4) . . ? N1 C47' C48 97.3(15) . . ? C47' C47 C48 113(6) . . ? C47' C47 N1 83(5) . . ? C48 C47 N1 119(2) . . ? O17 C48 C47 136(2) . . ? O17 C48 O17 50.2(12) . 2_457 ? C47 C48 O17 114.9(18) . 2_457 ? O17 C48 C47' 134.7(17) . . ? C47 C48 C47' 21.5(18) . . ? O17 C48 C47' 98.1(13) 2_457 . ? C7 O1 Zn1 119.5(4) . . ? C7 O2 Zn3 142.1(4) . . ? C8 O3 Zn2 124.8(3) . 1_655 ? C8 O4 Zn1 122.9(4) . 1_655 ? C5 O5 C9 119.9(5) . . ? C22 O6 Zn2 136.5(4) . 2_566 ? C22 O7 Zn3 133.9(4) . 2_566 ? C29 O8 Zn4 115.3(4) . . ? C30 O10 Zn3 142.0(4) . 1_655 ? C30 O11 Zn4 121.0(4) . 1_655 ? C31 O12 C25 121.2(9) . . ? C31 O12 C31' 29.8(8) . . ? C25 O12 C31' 111.1(8) . . ? C44 O13 Zn2 121.3(4) . 2_557 ? C44 O14 Zn1 123.1(4) . 2_557 ? Zn4 O15 Zn3 112.35(17) . . ? Zn4 O15 Zn3 118.90(17) . 2_567 ? Zn3 O15 Zn3 100.42(15) . 2_567 ? Zn2 O16 Zn1 94.21(16) . . ? Zn2 O16 Zn3 126.8(2) . . ? Zn1 O16 Zn3 114.81(18) . . ? Zn2 O16 H16O 98(6) . . ? Zn1 O16 H16O 95(6) . . ? Zn3 O16 H16O 120(6) . . ? C48 O17 O17 82.3(16) . 2_457 ? C48 O17 C48 129.8(12) . 2_457 ? O17 O17 C48 47.5(11) 2_457 2_457 ? C45 N1 N2 108.5(6) . . ? C45 N1 C47 139.5(12) . . ? N2 N1 C47 111.8(12) . . ? C45 N1 C47' 119.6(11) . . ? N2 N1 C47' 130.9(12) . . ? C47 N1 C47' 23.8(13) . . ? C46 N2 N1 103.7(6) . . ? C46 N3 C45 103.0(6) . . ? C46 N3 Zn2 130.2(5) . . ? C45 N3 Zn2 126.4(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Zn1 Zn2 N3 143.3(6) . . . . ? O4 Zn1 Zn2 N3 -30.0(6) 1_455 . . . ? O14 Zn1 Zn2 N3 -128.1(6) 2_557 . . . ? O16 Zn1 Zn2 N3 88.1(6) . . . . ? O1 Zn1 Zn2 O13 -115.0(3) . . . 2_557 ? O4 Zn1 Zn2 O13 71.64(17) 1_455 . . 2_557 ? O14 Zn1 Zn2 O13 -26.37(18) 2_557 . . 2_557 ? O16 Zn1 Zn2 O13 -170.2(2) . . . 2_557 ? O1 Zn1 Zn2 O16 55.2(3) . . . . ? O4 Zn1 Zn2 O16 -118.1(2) 1_455 . . . ? O14 Zn1 Zn2 O16 143.8(2) 2_557 . . . ? O1 Zn1 Zn2 O6 -26.1(3) . . . 2_566 ? O4 Zn1 Zn2 O6 160.51(17) 1_455 . . 2_566 ? O14 Zn1 Zn2 O6 62.50(18) 2_557 . . 2_566 ? O16 Zn1 Zn2 O6 -81.3(2) . . . 2_566 ? O1 Zn1 Zn2 O3 157.3(3) . . . 1_455 ? O4 Zn1 Zn2 O3 -16.01(15) 1_455 . . 1_455 ? O14 Zn1 Zn2 O3 -114.01(17) 2_557 . . 1_455 ? O16 Zn1 Zn2 O3 102.1(2) . . . 1_455 ? C6 C1 C2 C3 2.0(7) . . . . ? C7 C1 C2 C3 -176.5(5) . . . . ? C1 C2 C3 C4 -0.6(8) . . . . ? C1 C2 C3 C8 178.8(4) . . . . ? C2 C3 C4 C5 -1.7(8) . . . . ? C8 C3 C4 C5 178.8(5) . . . . ? C3 C4 C5 O5 -179.8(5) . . . . ? C3 C4 C5 C6 2.7(8) . . . . ? O5 C5 C6 C1 -178.5(5) . . . . ? C4 C5 C6 C1 -1.3(8) . . . . ? C2 C1 C6 C5 -1.0(8) . . . . ? C7 C1 C6 C5 177.4(5) . . . . ? C2 C1 C7 O2 1.0(8) . . . . ? C6 C1 C7 O2 -177.5(5) . . . . ? C2 C1 C7 O1 179.8(5) . . . . ? C6 C1 C7 O1 1.3(7) . . . . ? C4 C3 C8 O3 -172.1(5) . . . . ? C2 C3 C8 O3 8.4(7) . . . . ? C4 C3 C8 O4 8.2(7) . . . . ? C2 C3 C8 O4 -171.2(5) . . . . ? O5 C9 C10 C15 -171.3(5) . . . . ? O5 C9 C10 C11 8.5(8) . . . . ? C15 C10 C11 C12 2.7(8) . . . . ? C9 C10 C11 C12 -177.1(5) . . . . ? C10 C11 C12 C13 -0.8(9) . . . . ? C11 C12 C13 C14 -1.5(9) . . . . ? C11 C12 C13 C16 175.3(5) . . . . ? C12 C13 C14 C15 1.9(9) . . . . ? C16 C13 C14 C15 -174.9(6) . . . . ? C13 C14 C15 C10 0.1(10) . . . . ? C11 C10 C15 C14 -2.4(9) . . . . ? C9 C10 C15 C14 177.4(6) . . . . ? C12 C13 C16 C21 -140.0(6) . . . . ? C14 C13 C16 C21 36.7(9) . . . . ? C12 C13 C16 C17 36.1(9) . . . . ? C14 C13 C16 C17 -147.2(6) . . . . ? C21 C16 C17 C18 1.4(9) . . . . ? C13 C16 C17 C18 -174.8(6) . . . . ? C21 C16 C17 C22 -173.9(6) . . . . ? C13 C16 C17 C22 9.8(9) . . . . ? C16 C17 C18 C19 -3.0(11) . . . . ? C22 C17 C18 C19 172.6(7) . . . . ? C17 C18 C19 C20 2.6(13) . . . . ? C18 C19 C20 C21 -0.9(12) . . . . ? C19 C20 C21 C16 -0.5(12) . . . . ? C17 C16 C21 C20 0.3(10) . . . . ? C13 C16 C21 C20 176.7(6) . . . . ? C18 C17 C22 O6 66.1(8) . . . . ? C16 C17 C22 O6 -118.4(7) . . . . ? C18 C17 C22 O7 -108.9(7) . . . . ? C16 C17 C22 O7 66.6(8) . . . . ? C28 C23 C24 C25 1.4(9) . . . . ? C29 C23 C24 C25 -178.0(5) . . . . ? C23 C24 C25 O12 -175.8(6) . . . . ? C23 C24 C25 C26 0.5(9) . . . . ? O12 C25 C26 C27 174.8(5) . . . . ? C24 C25 C26 C27 -1.7(9) . . . . ? C25 C26 C27 C28 1.1(8) . . . . ? C25 C26 C27 C30 -179.6(5) . . . . ? C26 C27 C28 C23 0.8(8) . . . . ? C30 C27 C28 C23 -178.5(5) . . . . ? C24 C23 C28 C27 -2.0(8) . . . . ? C29 C23 C28 C27 177.4(5) . . . . ? C24 C23 C29 O9 -177.9(5) . . . . ? C28 C23 C29 O9 2.7(8) . . . . ? C24 C23 C29 O8 1.8(8) . . . . ? C28 C23 C29 O8 -177.6(5) . . . . ? C26 C27 C30 O10 170.7(5) . . . . ? C28 C27 C30 O10 -10.0(7) . . . . ? C26 C27 C30 O11 -8.8(7) . . . . ? C28 C27 C30 O11 170.5(5) . . . . ? C32 C31 C31' O12 -109.0(9) . . . . ? O12 C31 C31' C32 109.0(9) . . . . ? C31' C31 C32 C33 -7(2) . . . . ? O12 C31 C32 C33 -91.7(14) . . . . ? C31' C31 C32 C37 -179.5(17) . . . . ? O12 C31 C32 C37 96.1(12) . . . . ? O12 C31 C32 C31' -84(2) . . . . ? C31 C31' C32 C33 174.5(18) . . . . ? O12 C31' C32 C33 -127.6(8) . . . . ? C31 C31' C32 C37 1(2) . . . . ? O12 C31' C32 C37 58.5(14) . . . . ? O12 C31' C32 C31 57.9(17) . . . . ? C37 C32 C33 C34 1.4(11) . . . . ? C31 C32 C33 C34 -170.2(10) . . . . ? C31' C32 C33 C34 -173.8(8) . . . . ? C32 C33 C34 C35 -1.5(10) . . . . ? C33 C34 C35 C36 0.1(9) . . . . ? C33 C34 C35 C38 176.4(6) . . . . ? C34 C35 C36 C37 1.2(9) . . . . ? C38 C35 C36 C37 -175.1(6) . . . . ? C33 C32 C37 C36 -0.1(11) . . . . ? C31 C32 C37 C36 173.4(8) . . . . ? C31' C32 C37 C36 173.1(10) . . . . ? C35 C36 C37 C32 -1.2(11) . . . . ? C34 C35 C38 C43 -134.0(6) . . . . ? C36 C35 C38 C43 42.2(8) . . . . ? C34 C35 C38 C39 40.5(8) . . . . ? C36 C35 C38 C39 -143.4(6) . . . . ? C43 C38 C39 C40 2.7(9) . . . . ? C35 C38 C39 C40 -171.9(6) . . . . ? C43 C38 C39 C44 -171.7(6) . . . . ? C35 C38 C39 C44 13.7(9) . . . . ? C38 C39 C40 C41 -3.3(11) . . . . ? C44 C39 C40 C41 171.4(7) . . . . ? C39 C40 C41 C42 0.7(12) . . . . ? C40 C41 C42 C43 2.4(12) . . . . ? C41 C42 C43 C38 -2.9(12) . . . . ? C39 C38 C43 C42 0.3(10) . . . . ? C35 C38 C43 C42 175.2(6) . . . . ? C40 C39 C44 O13 -141.8(6) . . . . ? C38 C39 C44 O13 32.8(9) . . . . ? C40 C39 C44 O14 33.4(8) . . . . ? C38 C39 C44 O14 -152.0(6) . . . . ? N1 C47' C47 C48 -118(4) . . . . ? C48 C47' C47 N1 118(4) . . . . ? C47' C47 C48 O17 99(6) . . . . ? N1 C47 C48 O17 5(4) . . . . ? C47' C47 C48 O17 41(7) . . . 2_457 ? N1 C47 C48 O17 -53(3) . . . 2_457 ? N1 C47 C48 C47' -94(6) . . . . ? C47 C47' C48 O17 -103(6) . . . . ? N1 C47' C48 O17 -44(3) . . . . ? N1 C47' C48 C47 59(6) . . . . ? C47 C47' C48 O17 -143(6) . . . 2_457 ? N1 C47' C48 O17 -84.2(15) . . . 2_457 ? O2 C7 O1 Zn1 -29.3(7) . . . . ? C1 C7 O1 Zn1 151.9(4) . . . . ? O4 Zn1 O1 C7 174.0(4) 1_455 . . . ? O14 Zn1 O1 C7 -77.2(4) 2_557 . . . ? O16 Zn1 O1 C7 39.6(4) . . . . ? Zn2 Zn1 O1 C7 2.5(5) . . . . ? O1 C7 O2 Zn3 -11.6(10) . . . . ? C1 C7 O2 Zn3 167.1(4) . . . . ? O16 Zn3 O2 C7 30.0(7) . . . . ? O15 Zn3 O2 C7 -141.3(7) . . . . ? O7 Zn3 O2 C7 124.6(7) 2_566 . . . ? O10 Zn3 O2 C7 109(3) 1_455 . . . ? O15 Zn3 O2 C7 -61.6(7) 2_567 . . . ? O4 C8 O3 Zn2 -28.7(7) . . . 1_655 ? C3 C8 O3 Zn2 151.7(3) . . . 1_655 ? O3 C8 O4 Zn1 3.7(7) . . . 1_655 ? C3 C8 O4 Zn1 -176.7(3) . . . 1_655 ? C6 C5 O5 C9 -7.8(9) . . . . ? C4 C5 O5 C9 174.9(5) . . . . ? C10 C9 O5 C5 179.7(5) . . . . ? O7 C22 O6 Zn2 -10.4(11) . . . 2_566 ? C17 C22 O6 Zn2 175.4(4) . . . 2_566 ? O6 C22 O7 Zn3 -0.6(10) . . . 2_566 ? C17 C22 O7 Zn3 173.8(4) . . . 2_566 ? O9 C29 O8 Zn4 25.6(7) . . . . ? C23 C29 O8 Zn4 -154.1(4) . . . . ? O11 Zn4 O8 C29 178.9(4) 1_455 . . . ? O15 Zn4 O8 C29 -30.7(5) . . . . ? O1W Zn4 O8 C29 75.7(4) . . . . ? O11 C30 O10 Zn3 15.7(10) . . . 1_655 ? C27 C30 O10 Zn3 -163.8(4) . . . 1_655 ? O10 C30 O11 Zn4 1.5(8) . . . 1_655 ? C27 C30 O11 Zn4 -179.0(3) . . . 1_655 ? C31' C31 O12 C25 78(2) . . . . ? C32 C31 O12 C25 157.8(9) . . . . ? C32 C31 O12 C31' 80(2) . . . . ? C24 C25 O12 C31 -55.6(12) . . . . ? C26 C25 O12 C31 128.0(10) . . . . ? C24 C25 O12 C31' -24.3(11) . . . . ? C26 C25 O12 C31' 159.3(8) . . . . ? C32 C31' O12 C31 -64(2) . . . . ? C31 C31' O12 C25 -116(2) . . . . ? C32 C31' O12 C25 179.7(7) . . . . ? O14 C44 O13 Zn2 1.6(8) . . . 2_557 ? C39 C44 O13 Zn2 176.4(4) . . . 2_557 ? O13 C44 O14 Zn1 39.7(9) . . . 2_557 ? C39 C44 O14 Zn1 -135.3(5) . . . 2_557 ? O8 Zn4 O15 Zn3 167.86(16) . . . . ? O11 Zn4 O15 Zn3 -38.0(2) 1_455 . . . ? O1W Zn4 O15 Zn3 65.36(19) . . . . ? O8 Zn4 O15 Zn3 -75.4(2) . . . 2_567 ? O11 Zn4 O15 Zn3 78.8(2) 1_455 . . 2_567 ? O1W Zn4 O15 Zn3 -177.88(17) . . . 2_567 ? O16 Zn3 O15 Zn4 100.9(9) . . . . ? O2 Zn3 O15 Zn4 -139.32(19) . . . . ? O7 Zn3 O15 Zn4 -52.35(19) 2_566 . . . ? O10 Zn3 O15 Zn4 37.72(18) 1_455 . . . ? O15 Zn3 O15 Zn4 127.4(2) 2_567 . . . ? O16 Zn3 O15 Zn3 -26.5(10) . . . 2_567 ? O2 Zn3 O15 Zn3 93.32(17) . . . 2_567 ? O7 Zn3 O15 Zn3 -179.72(16) 2_566 . . 2_567 ? O10 Zn3 O15 Zn3 -89.65(16) 1_455 . . 2_567 ? O15 Zn3 O15 Zn3 0.0 2_567 . . 2_567 ? N3 Zn2 O16 Zn1 -157.1(2) . . . . ? O13 Zn2 O16 Zn1 11.5(2) 2_557 . . . ? O6 Zn2 O16 Zn1 107.35(18) 2_566 . . . ? O3 Zn2 O16 Zn1 -70.10(16) 1_455 . . . ? N3 Zn2 O16 Zn3 77.4(3) . . . . ? O13 Zn2 O16 Zn3 -114.0(3) 2_557 . . . ? O6 Zn2 O16 Zn3 -18.1(3) 2_566 . . . ? O3 Zn2 O16 Zn3 164.4(3) 1_455 . . . ? Zn1 Zn2 O16 Zn3 -125.5(3) . . . . ? O1 Zn1 O16 Zn2 -149.45(16) . . . . ? O4 Zn1 O16 Zn2 66.00(19) 1_455 . . . ? O14 Zn1 O16 Zn2 -36.9(2) 2_557 . . . ? O1 Zn1 O16 Zn3 -15.4(3) . . . . ? O4 Zn1 O16 Zn3 -159.94(19) 1_455 . . . ? O14 Zn1 O16 Zn3 97.2(2) 2_557 . . . ? Zn2 Zn1 O16 Zn3 134.1(3) . . . . ? O15 Zn3 O16 Zn2 -130.4(8) . . . . ? O2 Zn3 O16 Zn2 110.0(3) . . . . ? O7 Zn3 O16 Zn2 22.8(3) 2_566 . . . ? O10 Zn3 O16 Zn2 -66.9(2) 1_455 . . . ? O15 Zn3 O16 Zn2 -156.4(2) 2_567 . . . ? O15 Zn3 O16 Zn1 113.1(9) . . . . ? O2 Zn3 O16 Zn1 -6.6(2) . . . . ? O7 Zn3 O16 Zn1 -93.7(2) 2_566 . . . ? O10 Zn3 O16 Zn1 176.5(2) 1_455 . . . ? O15 Zn3 O16 Zn1 87.1(2) 2_567 . . . ? C47 C48 O17 O17 -86(3) . . . 2_457 ? C47' C48 O17 O17 -56(3) . . . 2_457 ? C47 C48 O17 C48 -86(3) . . . 2_457 ? O17 C48 O17 C48 0.000(2) 2_457 . . 2_457 ? C47' C48 O17 C48 -56(3) . . . 2_457 ? N3 C45 N1 N2 2.5(9) . . . . ? N3 C45 N1 C47 -170.4(18) . . . . ? N3 C45 N1 C47' 172.4(13) . . . . ? C47' C47 N1 C45 -40(6) . . . . ? C48 C47 N1 C45 72(3) . . . . ? C47' C47 N1 N2 148(5) . . . . ? C48 C47 N1 N2 -101(2) . . . . ? C48 C47 N1 C47' 112(6) . . . . ? C47 C47' N1 C45 152(5) . . . . ? C48 C47' N1 C45 111.7(13) . . . . ? C47 C47' N1 N2 -41(6) . . . . ? C48 C47' N1 N2 -81.1(19) . . . . ? C48 C47' N1 C47 -40(4) . . . . ? N3 C46 N2 N1 -1.8(9) . . . . ? C45 N1 N2 C46 -0.4(9) . . . . ? C47 N1 N2 C46 174.7(13) . . . . ? C47' N1 N2 C46 -168.7(15) . . . . ? N2 C46 N3 C45 3.2(9) . . . . ? N2 C46 N3 Zn2 176.5(5) . . . . ? N1 C45 N3 C46 -3.4(9) . . . . ? N1 C45 N3 Zn2 -177.1(5) . . . . ? O13 Zn2 N3 C46 -107.1(6) 2_557 . . . ? O16 Zn2 N3 C46 63.0(7) . . . . ? O6 Zn2 N3 C46 161.2(6) 2_566 . . . ? O3 Zn2 N3 C46 -22.1(6) 1_455 . . . ? Zn1 Zn2 N3 C46 -8.6(11) . . . . ? O13 Zn2 N3 C45 64.8(6) 2_557 . . . ? O16 Zn2 N3 C45 -125.1(6) . . . . ? O6 Zn2 N3 C45 -26.9(6) 2_566 . . . ? O3 Zn2 N3 C45 149.8(6) 1_455 . . . ? Zn1 Zn2 N3 C45 163.3(4) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.606 _refine_diff_density_min -0.607 _refine_diff_density_rms 0.106 #=========================END