# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_ak877b_0m _database_code_depnum_ccdc_archive 'CCDC 881767' #TrackingRef 'AK877b_0mX.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H60 N12 O22 Zn8' _chemical_formula_weight 2040.50 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 Tetragonal _symmetry_space_group_name_H-M P-42(1)c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 16.6963(15) _cell_length_b 16.6963(15) _cell_length_c 14.7140(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4101.8(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8812 _cell_measurement_theta_min 2.44 _cell_measurement_theta_max 23.77 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.652 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2056 _exptl_absorpt_coefficient_mu 2.378 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6478 _exptl_absorpt_correction_T_max 0.7969 _exptl_absorpt_process_details ; SADABS Version 2008/1 Bruker-Nonius Blessing, Acta Cryst. (1995) A51 33-38 ; _exptl_special_details ; It should be noted that the esd's of the cell dimensions are probably too low; they should be multiplied by a factor of 2 to 10 ; _diffrn_ambient_temperature 100(2) _diffrn_measurement_specimen_suppport 'magnetic support whith MicroMount' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'rotating anode X-ray tube' _diffrn_source_type 'Bruker-Nonius FR 591' _diffrn_source_power 50 _diffrn_source_current 70 _diffrn_source_size '3 mm x 0.3 mm fine focus' _diffrn_radiation_monochromator 'Multilayer Montel 200 mirrors' _diffrn_detector_type '4K CCD area detector APEX II' _diffrn_measurement_device_type 'Kappa 4-axis goniometer bruker-nonius' _diffrn_measurement_method ; Fullsphere data collection, phi and omega scans ; _diffrn_detector_area_resol_mean 512 _diffrn_reflns_number 27068 _diffrn_reflns_av_R_equivalents 0.0812 _diffrn_reflns_av_sigmaI/netI 0.0694 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 26.33 _reflns_number_total 3676 _reflns_number_gt 2455 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2 v2011.4-0' _computing_cell_refinement 'Bruker APEX2 v2011.4-0' _computing_data_reduction 'Bruker SAINT V7.60A' _computing_structure_solution Sir2011 _computing_structure_refinement 'SHELXS-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+13.6260P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _chemical_absolute_configuration ad _refine_ls_abs_structure_Flack -0.02(4) _refine_ls_number_reflns 3676 _refine_ls_number_parameters 494 _refine_ls_number_restraints 1318 _refine_ls_R_factor_all 0.1175 _refine_ls_R_factor_gt 0.0571 _refine_ls_wR_factor_ref 0.1911 _refine_ls_wR_factor_gt 0.1519 _refine_ls_goodness_of_fit_ref 1.147 _refine_ls_restrained_S_all 0.989 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1316(6) 0.2791(5) 1.0245(6) 0.0512(18) Uani 0.50 1 d PGDU A 1 C2 C 0.1536(7) 0.3560(5) 1.0510(5) 0.052(2) Uani 0.50 1 d PGDU A 1 H2 H 0.1369 0.3762 1.1083 0.063 Uiso 0.50 1 calc PR A 1 C3 C 0.1999(7) 0.4032(5) 0.9936(7) 0.054(2) Uani 0.50 1 d PGDU A 1 H3 H 0.2149 0.4557 1.0117 0.065 Uiso 0.50 1 calc PR A 1 C4 C 0.2243(7) 0.3736(5) 0.9098(6) 0.054(2) Uani 0.50 1 d PGDU A 1 H4 H 0.2559 0.4058 0.8705 0.064 Uiso 0.50 1 calc PR A 1 C5 C 0.2023(7) 0.2967(6) 0.8833(6) 0.0530(19) Uani 0.50 1 d PGDU A 1 C6 C 0.1560(7) 0.2495(5) 0.9406(6) 0.0503(17) Uani 0.50 1 d PGDU A 1 C7 C 0.2287(13) 0.2740(8) 0.7931(9) 0.055(2) Uani 0.50 1 d PDU A 1 H7 H 0.2527 0.3144 0.7568 0.066 Uiso 0.50 1 calc PR A 1 C8 C 0.2477(7) 0.1851(6) 0.6699(6) 0.0591(17) Uani 0.50 1 d PGDU A 1 C9 C 0.3071(8) 0.2265(7) 0.6232(7) 0.063(2) Uani 0.50 1 d PGDU A 1 H9 H 0.3309 0.2726 0.6496 0.076 Uiso 0.50 1 calc PR A 1 C10 C 0.3315(8) 0.2003(8) 0.5379(7) 0.065(2) Uani 0.50 1 d PGDU A 1 H10 H 0.3721 0.2286 0.5060 0.078 Uiso 0.50 1 calc PR A 1 C11 C 0.2966(8) 0.1328(8) 0.4993(6) 0.065(2) Uani 0.50 1 d PGDU A 1 H11 H 0.3133 0.1150 0.4410 0.079 Uiso 0.50 1 calc PR A 1 N3 N 0.2373(8) 0.0915(7) 0.5460(6) 0.064(2) Uani 0.50 1 d PGDU A 1 C12 C 0.2128(7) 0.1176(7) 0.6313(7) 0.0595(17) Uani 0.50 1 d PGDU A 1 C13 C 0.1271(12) 0.0081(10) 0.6506(8) 0.0513(19) Uani 0.50 1 d PDU A 1 H13 H 0.1317 -0.0003 0.5869 0.062 Uiso 0.50 1 calc PR A 1 C14 C 0.0818(7) -0.0498(5) 0.7022(5) 0.0476(17) Uani 0.50 1 d PGDU A 1 C15 C 0.0492(8) -0.1113(6) 0.6505(5) 0.048(2) Uani 0.50 1 d PGDU A 1 H15 H 0.0521 -0.1093 0.5861 0.058 Uiso 0.50 1 calc PR A 1 C16 C 0.0123(8) -0.1758(6) 0.6931(6) 0.049(2) Uani 0.50 1 d PGDU A 1 H16 H -0.0100 -0.2179 0.6577 0.058 Uiso 0.50 1 calc PR A 1 C17 C 0.0081(8) -0.1788(6) 0.7874(6) 0.044(2) Uani 0.50 1 d PGDU A 1 H17 H -0.0171 -0.2229 0.8164 0.053 Uiso 0.50 1 calc PR A 1 C18 C 0.0407(9) -0.1173(6) 0.8391(5) 0.0433(17) Uani 0.50 1 d PGDU A 1 C19 C 0.0776(9) -0.0527(6) 0.7965(5) 0.0446(17) Uani 0.50 1 d PGDU A 1 N1 N 0.2222(11) 0.2034(7) 0.7579(8) 0.0570(19) Uani 0.50 1 d PDU A 1 N2 N 0.1618(11) 0.0707(8) 0.6846(7) 0.0552(19) Uani 0.50 1 d PDU A 1 O1 O 0.0889(7) 0.2344(7) 1.0806(7) 0.049(2) Uani 0.50 1 d PDU A 1 O2 O 0.1393(10) 0.1704(6) 0.9241(7) 0.047(2) Uani 0.50 1 d PDU A 1 O3 O 0.1031(9) 0.0057(6) 0.8527(6) 0.042(2) Uani 0.50 1 d PDU A 1 O4 O 0.0368(10) -0.1189(8) 0.9316(6) 0.043(2) Uani 0.50 1 d PDU . 1 C1' C 0.1217(9) 0.2889(6) 0.9985(8) 0.0522(18) Uani 0.50 1 d PDU A 2 C2' C 0.1360(10) 0.3695(6) 1.0171(9) 0.059(2) Uani 0.50 1 d PDU A 2 H2' H 0.1144 0.3939 1.0700 0.071 Uiso 0.50 1 calc PR A 2 C3' C 0.1827(11) 0.4137(7) 0.9567(8) 0.063(2) Uani 0.50 1 d PDU A 2 H3' H 0.2020 0.4651 0.9736 0.076 Uiso 0.50 1 calc PR A 2 C4' C 0.2010(11) 0.3826(6) 0.8716(9) 0.061(2) Uani 0.50 1 d PDU A 2 H4' H 0.2191 0.4168 0.8243 0.073 Uiso 0.50 1 calc PR A 2 C5' C 0.1925(10) 0.3005(6) 0.8560(8) 0.0544(18) Uani 0.50 1 d PDU A 2 C6' C 0.1523(10) 0.2535(6) 0.9196(8) 0.0505(17) Uani 0.50 1 d PDU A 2 C7' C 0.2242(13) 0.2712(8) 0.7708(10) 0.057(2) Uani 0.50 1 d PDU A 2 H7' H 0.2480 0.3089 0.7306 0.068 Uiso 0.50 1 calc PR A 2 C8' C 0.2466(9) 0.1734(8) 0.6590(7) 0.0588(17) Uani 0.50 1 d PDU A 2 C9' C 0.3004(10) 0.2168(10) 0.6065(8) 0.063(2) Uani 0.50 1 d PDU A 2 H9' H 0.3277 0.2620 0.6306 0.075 Uiso 0.50 1 calc PR A 2 C10' C 0.3131(10) 0.1919(10) 0.5176(8) 0.063(2) Uani 0.50 1 d PDU A 2 H10' H 0.3525 0.2177 0.4815 0.076 Uiso 0.50 1 calc PR A 2 C11' C 0.2687(9) 0.1296(10) 0.4813(8) 0.065(2) Uani 0.50 1 d PDU A 2 H11' H 0.2750 0.1161 0.4190 0.078 Uiso 0.50 1 calc PR A 2 N3' N 0.2151(9) 0.0866(9) 0.5344(7) 0.065(2) Uani 0.50 1 d PDU A 2 C12' C 0.2119(11) 0.1037(8) 0.6260(7) 0.0588(17) Uani 0.50 1 d PDU A 2 C13' C 0.1238(13) -0.0040(10) 0.6570(8) 0.0520(19) Uani 0.50 1 d PDU A 2 H13' H 0.1185 -0.0113 0.5932 0.062 Uiso 0.50 1 calc PR A 2 C14' C 0.0864(10) -0.0630(7) 0.7146(6) 0.0485(17) Uani 0.50 1 d PDU A 2 C15' C 0.0522(10) -0.1277(7) 0.6684(7) 0.048(2) Uani 0.50 1 d PDU A 2 H15' H 0.0535 -0.1291 0.6038 0.058 Uiso 0.50 1 calc PR A 2 C16' C 0.0163(11) -0.1899(8) 0.7161(7) 0.049(2) Uani 0.50 1 d PDU A 2 H16' H -0.0067 -0.2338 0.6845 0.059 Uiso 0.50 1 calc PR A 2 C17' C 0.0145(10) -0.1872(7) 0.8107(7) 0.044(2) Uani 0.50 1 d PDU A 2 H17' H -0.0067 -0.2312 0.8439 0.053 Uiso 0.50 1 calc PR A 2 C18' C 0.0433(11) -0.1208(7) 0.8568(6) 0.0430(17) Uani 0.50 1 d PDU A 2 C19' C 0.0805(11) -0.0584(8) 0.8094(6) 0.0435(17) Uani 0.50 1 d PDU A 2 N1' N 0.2222(12) 0.1967(7) 0.7457(8) 0.0574(19) Uani 0.50 1 d PDU A 2 N2' N 0.1639(11) 0.0578(8) 0.6838(8) 0.0555(19) Uani 0.50 1 d PDU A 2 O1' O 0.0784(7) 0.2456(7) 1.0557(7) 0.052(2) Uani 0.50 1 d PDU A 2 O2' O 0.1365(11) 0.1735(6) 0.9099(8) 0.048(2) Uani 0.50 1 d PDU A 2 O3' O 0.1134(9) 0.0000(6) 0.8601(6) 0.043(2) Uani 0.50 1 d PDU A 2 O4' O 0.0444(10) -0.1190(8) 0.9494(6) 0.041(2) Uani 0.50 1 d PDU . 2 Zn1 Zn 0.05633(6) 0.13331(6) 1.01453(7) 0.0464(3) Uani 1 1 d . . . Zn2 Zn 0.17404(6) 0.09904(6) 0.81761(7) 0.0497(3) Uani 1 1 d D . . O1W O 0.2800(4) 0.0471(3) 0.8580(4) 0.0570(16) Uani 1 1 d D A . H1W H 0.3215(11) 0.0727(14) 0.842(4) 0.085 Uiso 0.50 1 d PD B 1 H2W H 0.286(3) 0.0003(13) 0.836(4) 0.085 Uiso 0.50 1 d PD C 1 H1M H 0.281(14) 0.0000(15) 0.880(4) 0.085 Uiso 0.50 1 d PD D 2 C1M C 0.3529(10) 0.0499(13) 0.8079(15) 0.075(6) Uani 0.50 1 d PD A 2 H1M1 H 0.3415 0.0649 0.7448 0.112 Uiso 0.50 1 calc PR A 2 H1M2 H 0.3786 -0.0029 0.8092 0.112 Uiso 0.50 1 calc PR A 2 H1M3 H 0.3888 0.0897 0.8351 0.112 Uiso 0.50 1 calc PR A 2 O2W O 0.4269(8) 0.0425(11) 0.7822(18) 0.215(15) Uani 0.50 1 d PD E 1 H1W2 H 0.462(2) 0.0701(17) 0.755(4) 0.322 Uiso 0.50 1 d PD F 1 H2W2 H 0.452(4) 0.018(9) 0.824(8) 0.322 Uiso 0.50 1 d PD G 1 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 C1 0.051(3) 0.049(3) 0.054(3) 0.000(2) -0.003(3) -0.002(3) C2 0.053(3) 0.052(3) 0.052(3) 0.001(3) -0.007(3) -0.003(3) C3 0.056(3) 0.053(3) 0.054(3) 0.002(3) -0.006(3) -0.005(3) C4 0.054(3) 0.052(3) 0.055(3) 0.002(3) -0.004(3) -0.007(3) C5 0.052(3) 0.051(3) 0.056(3) 0.001(2) -0.002(3) -0.007(3) C6 0.049(3) 0.048(3) 0.054(3) 0.001(2) -0.002(2) -0.006(2) C7 0.055(3) 0.054(3) 0.056(3) 0.001(3) -0.002(3) -0.004(3) C8 0.060(3) 0.058(3) 0.060(3) 0.003(2) -0.001(2) -0.001(2) C9 0.065(3) 0.062(3) 0.063(3) 0.003(3) 0.001(3) -0.005(3) C10 0.068(4) 0.065(3) 0.064(3) 0.003(3) 0.001(3) -0.004(3) C11 0.067(3) 0.067(3) 0.062(3) 0.003(3) -0.003(3) -0.003(3) N3 0.064(3) 0.066(3) 0.062(3) 0.001(3) -0.003(3) -0.005(3) C12 0.061(3) 0.058(3) 0.059(3) 0.002(2) -0.002(2) -0.003(2) C13 0.052(3) 0.051(3) 0.051(3) 0.001(3) -0.002(3) 0.000(3) C14 0.048(3) 0.048(3) 0.048(3) 0.000(2) -0.002(3) 0.002(2) C15 0.050(3) 0.049(3) 0.046(3) -0.001(3) 0.001(3) 0.002(3) C16 0.050(3) 0.049(3) 0.046(3) -0.001(3) -0.002(3) 0.001(3) C17 0.044(3) 0.042(3) 0.046(3) -0.003(3) -0.001(3) -0.004(3) C18 0.041(3) 0.043(3) 0.046(3) -0.006(2) -0.002(3) -0.003(2) C19 0.043(3) 0.043(3) 0.048(3) -0.004(2) 0.000(3) -0.004(2) N1 0.057(3) 0.057(3) 0.057(3) 0.000(3) -0.001(3) -0.002(3) N2 0.057(3) 0.053(3) 0.056(3) 0.001(3) -0.003(3) -0.001(3) O1 0.050(3) 0.045(3) 0.052(3) 0.000(3) -0.004(3) 0.002(3) O2 0.043(3) 0.044(3) 0.055(3) -0.002(3) -0.001(3) -0.006(3) O3 0.041(3) 0.039(3) 0.046(3) -0.003(3) 0.000(3) -0.002(3) O4 0.039(3) 0.043(3) 0.046(3) -0.005(3) -0.001(3) -0.003(3) C1' 0.052(3) 0.050(3) 0.055(3) 0.001(2) -0.002(3) -0.002(3) C2' 0.061(3) 0.056(3) 0.061(3) -0.001(3) -0.003(3) -0.005(3) C3' 0.064(4) 0.060(3) 0.066(3) 0.000(3) -0.001(3) -0.009(3) C4' 0.061(4) 0.056(3) 0.066(3) 0.002(3) 0.000(3) -0.007(3) C5' 0.054(3) 0.052(3) 0.057(3) 0.002(2) 0.000(3) -0.008(3) C6' 0.048(3) 0.049(3) 0.054(3) 0.001(2) -0.001(2) -0.006(3) C7' 0.056(3) 0.056(3) 0.058(3) 0.002(3) 0.001(3) -0.004(3) C8' 0.059(3) 0.057(3) 0.060(3) 0.003(2) -0.001(2) -0.001(2) C9' 0.064(3) 0.062(3) 0.062(3) 0.003(3) 0.001(3) -0.005(3) C10' 0.065(3) 0.064(3) 0.061(3) 0.003(3) -0.002(3) -0.005(3) C11' 0.066(4) 0.066(3) 0.064(3) 0.003(3) -0.003(3) -0.005(3) N3' 0.067(3) 0.066(3) 0.061(3) 0.002(3) -0.003(3) -0.005(3) C12' 0.061(3) 0.057(3) 0.059(3) 0.001(2) -0.001(3) -0.001(2) C13' 0.053(3) 0.051(3) 0.052(3) 0.001(3) -0.003(3) 0.001(3) C14' 0.048(3) 0.049(3) 0.048(3) 0.000(2) -0.002(3) 0.001(2) C15' 0.049(3) 0.049(3) 0.046(3) 0.000(3) 0.000(3) 0.001(3) C16' 0.050(3) 0.049(3) 0.048(3) -0.001(3) -0.001(3) -0.001(3) C17' 0.042(3) 0.042(3) 0.047(3) -0.003(3) -0.004(3) -0.003(3) C18' 0.040(3) 0.043(3) 0.046(3) -0.003(2) -0.002(3) -0.002(2) C19' 0.041(3) 0.043(3) 0.046(3) -0.002(2) -0.001(3) -0.003(2) N1' 0.057(3) 0.058(3) 0.058(3) 0.001(3) 0.000(3) -0.002(3) N2' 0.057(3) 0.053(3) 0.056(3) 0.001(3) -0.003(3) 0.000(3) O1' 0.053(3) 0.048(3) 0.055(3) 0.002(3) 0.000(3) 0.001(3) O2' 0.044(3) 0.044(3) 0.055(3) 0.000(3) -0.003(3) -0.007(3) O3' 0.043(4) 0.040(3) 0.047(3) -0.003(3) -0.001(3) -0.003(3) O4' 0.039(3) 0.042(3) 0.043(3) -0.004(3) 0.000(3) -0.002(3) Zn1 0.0378(5) 0.0376(5) 0.0639(6) -0.0026(5) -0.0037(5) -0.0004(4) Zn2 0.0465(6) 0.0450(6) 0.0577(6) -0.0013(5) -0.0007(5) -0.0086(5) O1W 0.048(4) 0.054(4) 0.068(4) 0.003(3) 0.005(3) -0.005(3) C1M 0.050(12) 0.069(13) 0.106(16) 0.022(13) 0.023(12) -0.001(10) O2W 0.115(19) 0.25(4) 0.28(3) 0.04(3) 0.10(2) 0.04(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.323(10) . ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C2 C3 1.3900 . ? C3 C4 1.3900 . ? C4 C5 1.3900 . ? C5 C6 1.3900 . ? C5 C7 1.448(11) . ? C6 O2 1.372(9) . ? C7 N1 1.291(13) . ? C8 C9 1.3900 . ? C8 C12 1.3900 . ? C8 N1 1.397(10) . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C11 N3 1.3900 . ? N3 C12 1.3900 . ? C12 N2 1.398(10) . ? C13 N2 1.296(13) . ? C13 C14 1.443(11) . ? C14 C15 1.3900 . ? C14 C19 1.3900 . ? C15 C16 1.3900 . ? C16 C17 1.3900 . ? C17 C18 1.3900 . ? C18 O4 1.363(9) . ? C18 C19 1.3900 . ? C19 O3 1.348(8) . ? N1 Zn2 2.111(10) . ? N2 Zn2 2.023(11) . ? O1 Zn1 2.021(11) . ? O2 Zn1 2.018(11) . ? O2 Zn2 2.052(9) . ? O3 Zn2 2.024(9) . ? O3 Zn1 2.268(11) 3_557 ? O4 Zn1 1.991(13) 2 ? O4 Zn1 2.078(12) 3_557 ? C1' O1' 1.324(10) . ? C1' C2' 1.394(8) . ? C1' C6' 1.399(7) . ? C2' C3' 1.394(8) . ? C3' C4' 1.390(8) . ? C4' C5' 1.396(8) . ? C5' C6' 1.394(7) . ? C5' C7' 1.445(12) . ? C6' O2' 1.370(10) . ? C7' N1' 1.297(13) . ? C8' C12' 1.388(7) . ? C8' C9' 1.389(8) . ? C8' N1' 1.395(11) . ? C9' C10' 1.388(8) . ? C10' C11' 1.384(8) . ? C11' N3' 1.387(8) . ? N3' C12' 1.379(8) . ? C12' N2' 1.398(11) . ? C13' N2' 1.292(13) . ? C13' C14' 1.442(12) . ? C14' C15' 1.398(8) . ? C14' C19' 1.400(7) . ? C15' C16' 1.389(8) . ? C16' C17' 1.394(8) . ? C17' C18' 1.386(8) . ? C18' O4' 1.363(9) . ? C18' C19' 1.400(7) . ? C19' O3' 1.345(9) . ? N1' Zn2 2.104(11) . ? N2' Zn2 2.092(11) . ? O1' Zn1 2.005(11) . ? O2' Zn2 1.944(9) . ? O2' Zn1 2.148(10) . ? O3' Zn2 2.037(9) . ? O3' Zn1 2.097(11) 3_557 ? O4' Zn1 1.892(13) 3_557 ? O4' Zn1 1.950(14) 2 ? Zn1 O4' 1.892(13) 4_557 ? Zn1 O4' 1.950(14) 2 ? Zn1 O4 1.991(13) 2 ? Zn1 O4 2.078(12) 4_557 ? Zn1 O3' 2.097(11) 4_557 ? Zn1 O3 2.268(11) 4_557 ? Zn2 O1W 2.058(6) . ? O1W C1M 1.424(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 O1 C1 C2 119.3(6) . . ? O1 C1 C6 120.7(6) . . ? C2 C1 C6 120.0 . . ? C1 C2 C3 120.0 . . ? C2 C3 C4 120.0 . . ? C5 C4 C3 120.0 . . ? C4 C5 C6 120.0 . . ? C4 C5 C7 114.8(7) . . ? C6 C5 C7 125.2(7) . . ? O2 C6 C5 123.5(6) . . ? O2 C6 C1 116.1(6) . . ? C5 C6 C1 120.0 . . ? N1 C7 C5 125.6(11) . . ? C9 C8 C12 120.0 . . ? C9 C8 N1 124.5(7) . . ? C12 C8 N1 115.4(6) . . ? C8 C9 C10 120.0 . . ? C11 C10 C9 120.0 . . ? C10 C11 N3 120.0 . . ? C12 N3 C11 120.0 . . ? N3 C12 C8 120.0 . . ? N3 C12 N2 120.6(6) . . ? C8 C12 N2 118.7(6) . . ? N2 C13 C14 124.8(10) . . ? C15 C14 C19 120.0 . . ? C15 C14 C13 114.3(6) . . ? C19 C14 C13 125.2(6) . . ? C16 C15 C14 120.0 . . ? C15 C16 C17 120.0 . . ? C18 C17 C16 120.0 . . ? O4 C18 C17 120.9(6) . . ? O4 C18 C19 119.1(6) . . ? C17 C18 C19 120.0 . . ? O3 C19 C18 115.1(5) . . ? O3 C19 C14 124.8(5) . . ? C18 C19 C14 120.0 . . ? C7 N1 C8 123.2(10) . . ? C7 N1 Zn2 128.1(8) . . ? C8 N1 Zn2 108.7(6) . . ? C13 N2 C12 120.5(9) . . ? C13 N2 Zn2 127.5(8) . . ? C12 N2 Zn2 110.5(7) . . ? C1 O1 Zn1 108.5(6) . . ? C6 O2 Zn1 108.6(6) . . ? C6 O2 Zn2 129.5(6) . . ? Zn1 O2 Zn2 121.3(4) . . ? C19 O3 Zn2 125.9(6) . . ? C19 O3 Zn1 105.6(7) . 3_557 ? Zn2 O3 Zn1 116.2(6) . 3_557 ? C18 O4 Zn1 130.7(11) . 2 ? C18 O4 Zn1 109.5(7) . 3_557 ? Zn1 O4 Zn1 115.6(5) 2 3_557 ? O1' C1' C2' 119.7(8) . . ? O1' C1' C6' 119.8(8) . . ? C2' C1' C6' 120.5(8) . . ? C3' C2' C1' 118.8(9) . . ? C4' C3' C2' 119.9(9) . . ? C3' C4' C5' 119.6(9) . . ? C6' C5' C4' 119.4(8) . . ? C6' C5' C7' 124.6(8) . . ? C4' C5' C7' 116.0(9) . . ? O2' C6' C5' 124.8(8) . . ? O2' C6' C1' 115.4(7) . . ? C5' C6' C1' 119.7(7) . . ? N1' C7' C5' 124.1(11) . . ? C12' C8' C9' 120.8(8) . . ? C12' C8' N1' 115.6(8) . . ? C9' C8' N1' 123.5(8) . . ? C10' C9' C8' 117.8(9) . . ? C11' C10' C9' 120.5(9) . . ? C10' C11' N3' 121.1(9) . . ? C12' N3' C11' 117.9(9) . . ? N3' C12' C8' 119.9(8) . . ? N3' C12' N2' 120.2(8) . . ? C8' C12' N2' 119.1(8) . . ? N2' C13' C14' 126.1(10) . . ? C15' C14' C19' 119.9(7) . . ? C15' C14' C13' 114.7(8) . . ? C19' C14' C13' 125.3(8) . . ? C16' C15' C14' 120.5(8) . . ? C15' C16' C17' 119.4(9) . . ? C18' C17' C16' 120.4(8) . . ? O4' C18' C17' 120.8(8) . . ? O4' C18' C19' 118.4(7) . . ? C17' C18' C19' 120.4(7) . . ? O3' C19' C14' 124.4(8) . . ? O3' C19' C18' 116.4(7) . . ? C14' C19' C18' 119.1(7) . . ? C7' N1' C8' 121.4(10) . . ? C7' N1' Zn2 127.6(9) . . ? C8' N1' Zn2 110.8(7) . . ? C13' N2' C12' 123.3(9) . . ? C13' N2' Zn2 126.4(8) . . ? C12' N2' Zn2 110.2(7) . . ? C1' O1' Zn1 114.8(7) . . ? C6' O2' Zn2 129.4(7) . . ? C6' O2' Zn1 110.5(6) . . ? Zn2 O2' Zn1 120.1(4) . . ? C19' O3' Zn2 128.4(6) . . ? C19' O3' Zn1 103.2(7) . 3_557 ? Zn2 O3' Zn1 123.7(6) . 3_557 ? C18' O4' Zn1 107.6(8) . 3_557 ? C18' O4' Zn1 118.5(11) . 2 ? Zn1 O4' Zn1 127.4(6) 3_557 2 ? O4' Zn1 O4' 121.2(9) 4_557 2 ? O4' Zn1 O4 120.5(4) 4_557 2 ? O4' Zn1 O4 8.4(6) 2 2 ? O4' Zn1 O1' 123.2(6) 4_557 . ? O4' Zn1 O1' 115.0(6) 2 . ? O4 Zn1 O1' 116.3(6) 2 . ? O4' Zn1 O2 92.7(6) 4_557 . ? O4' Zn1 O2 107.8(6) 2 . ? O4 Zn1 O2 99.7(6) 2 . ? O1' Zn1 O2 77.7(4) . . ? O4' Zn1 O1 111.8(6) 4_557 . ? O4' Zn1 O1 124.8(6) 2 . ? O4 Zn1 O1 127.3(6) 2 . ? O1' Zn1 O1 12.7(5) . . ? O2 Zn1 O1 82.9(4) . . ? O4' Zn1 O4 6.5(4) 4_557 4_557 ? O4' Zn1 O4 121.7(4) 2 4_557 ? O4 Zn1 O4 122.2(8) 2 4_557 ? O1' Zn1 O4 121.2(6) . 4_557 ? O2 Zn1 O4 98.3(6) . 4_557 ? O1 Zn1 O4 109.2(5) . 4_557 ? O4' Zn1 O3' 82.9(4) 4_557 4_557 ? O4' Zn1 O3' 91.5(5) 2 4_557 ? O4 Zn1 O3' 99.8(4) 2 4_557 ? O1' Zn1 O3' 88.0(5) . 4_557 ? O2 Zn1 O3' 159.5(6) . 4_557 ? O1 Zn1 O3' 80.2(5) . 4_557 ? O4 Zn1 O3' 76.5(4) 4_557 4_557 ? O4' Zn1 O2' 95.8(6) 4_557 . ? O4' Zn1 O2' 102.9(6) 2 . ? O4 Zn1 O2' 94.9(6) 2 . ? O1' Zn1 O2' 79.1(4) . . ? O2 Zn1 O2' 4.9(9) . . ? O1 Zn1 O2' 85.2(4) . . ? O4 Zn1 O2' 101.7(6) 4_557 . ? O3' Zn1 O2' 163.7(5) 4_557 . ? O4' Zn1 O3 80.6(4) 4_557 4_557 ? O4' Zn1 O3 90.1(4) 2 4_557 ? O4 Zn1 O3 98.3(4) 2 4_557 ? O1' Zn1 O3 91.8(5) . 4_557 ? O2 Zn1 O3 161.7(5) . 4_557 ? O1 Zn1 O3 83.9(5) . 4_557 ? O4 Zn1 O3 74.2(4) 4_557 4_557 ? O3' Zn1 O3 3.8(8) 4_557 4_557 ? O2' Zn1 O3 166.3(5) . 4_557 ? O2' Zn2 N2 142.4(8) . . ? O2' Zn2 O3 97.2(5) . . ? N2 Zn2 O3 90.4(4) . . ? O2' Zn2 O3' 98.3(4) . . ? N2 Zn2 O3' 93.2(4) . . ? O3 Zn2 O3' 6.3(8) . . ? O2' Zn2 O2 5.5(8) . . ? N2 Zn2 O2 147.7(7) . . ? O3 Zn2 O2 95.0(4) . . ? O3' Zn2 O2 95.5(4) . . ? O2' Zn2 O1W 110.2(6) . . ? N2 Zn2 O1W 105.5(6) . . ? O3 Zn2 O1W 96.0(5) . . ? O3' Zn2 O1W 89.8(5) . . ? O2 Zn2 O1W 105.5(5) . . ? O2' Zn2 N2' 147.3(8) . . ? N2 Zn2 N2' 5.8(8) . . ? O3 Zn2 N2' 86.5(4) . . ? O3' Zn2 N2' 88.9(4) . . ? O2 Zn2 N2' 152.4(8) . . ? O1W Zn2 N2' 101.7(6) . . ? O2' Zn2 N1' 88.8(4) . . ? N2 Zn2 N1' 74.6(5) . . ? O3 Zn2 N1' 161.6(6) . . ? O3' Zn2 N1' 166.8(6) . . ? O2 Zn2 N1' 92.4(4) . . ? O1W Zn2 N1' 98.3(6) . . ? N2' Zn2 N1' 79.3(4) . . ? O2' Zn2 N1 83.4(4) . . ? N2 Zn2 N1 80.2(4) . . ? O3 Zn2 N1 164.7(7) . . ? O3' Zn2 N1 170.8(7) . . ? O2 Zn2 N1 86.9(4) . . ? O1W Zn2 N1 98.1(6) . . ? N2' Zn2 N1 84.9(4) . . ? N1' Zn2 N1 5.7(3) . . ? C1M O1W Zn2 124.8(10) . . ? 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 C1 C2 C3 178.7(11) . . . . ? C6 C1 C2 C3 0.0 . . . . ? C1 C2 C3 C4 0.0 . . . . ? C2 C3 C4 C5 0.0 . . . . ? C3 C4 C5 C6 0.0 . . . . ? C3 C4 C5 C7 177.7(13) . . . . ? C4 C5 C6 O2 -172.6(14) . . . . ? C7 C5 C6 O2 10.0(17) . . . . ? C4 C5 C6 C1 0.0 . . . . ? C7 C5 C6 C1 -177.4(15) . . . . ? O1 C1 C6 O2 -5.5(14) . . . . ? C2 C1 C6 O2 173.1(13) . . . . ? O1 C1 C6 C5 -178.7(12) . . . . ? C2 C1 C6 C5 0.0 . . . . ? C4 C5 C7 N1 172.7(18) . . . . ? C6 C5 C7 N1 -10(3) . . . . ? C12 C8 C9 C10 0.0 . . . . ? N1 C8 C9 C10 176.0(15) . . . . ? C8 C9 C10 C11 0.0 . . . . ? C9 C10 C11 N3 0.0 . . . . ? C10 C11 N3 C12 0.0 . . . . ? C11 N3 C12 C8 0.0 . . . . ? C11 N3 C12 N2 -170.8(16) . . . . ? C9 C8 C12 N3 0.0 . . . . ? N1 C8 C12 N3 -176.4(13) . . . . ? C9 C8 C12 N2 171.0(15) . . . . ? N1 C8 C12 N2 -5.4(17) . . . . ? N2 C13 C14 C15 179.1(19) . . . . ? N2 C13 C14 C19 -9(3) . . . . ? C19 C14 C15 C16 0.0 . . . . ? C13 C14 C15 C16 172.5(14) . . . . ? C14 C15 C16 C17 0.0 . . . . ? C15 C16 C17 C18 0.0 . . . . ? C16 C17 C18 O4 179.6(15) . . . . ? C16 C17 C18 C19 0.0 . . . . ? O4 C18 C19 O3 -3.2(15) . . . . ? C17 C18 C19 O3 176.4(14) . . . . ? O4 C18 C19 C14 -179.6(15) . . . . ? C17 C18 C19 C14 0.0 . . . . ? C15 C14 C19 O3 -176.0(15) . . . . ? C13 C14 C19 O3 12.4(19) . . . . ? C15 C14 C19 C18 0.0 . . . . ? C13 C14 C19 C18 -171.6(16) . . . . ? C5 C7 N1 C8 179.1(17) . . . . ? C5 C7 N1 Zn2 -1(3) . . . . ? C9 C8 N1 C7 25(3) . . . . ? C12 C8 N1 C7 -158.5(18) . . . . ? C9 C8 N1 Zn2 -154.8(8) . . . . ? C12 C8 N1 Zn2 21.4(15) . . . . ? C14 C13 N2 C12 171.7(18) . . . . ? C14 C13 N2 Zn2 7(3) . . . . ? N3 C12 N2 C13 -10(3) . . . . ? C8 C12 N2 C13 178.8(17) . . . . ? N3 C12 N2 Zn2 156.4(7) . . . . ? C8 C12 N2 Zn2 -14.5(17) . . . . ? C2 C1 O1 Zn1 172.9(6) . . . . ? C6 C1 O1 Zn1 -8.4(12) . . . . ? C5 C6 O2 Zn1 -170.9(6) . . . . ? C1 C6 O2 Zn1 16.2(14) . . . . ? C5 C6 O2 Zn2 0(2) . . . . ? C1 C6 O2 Zn2 -172.6(10) . . . . ? C18 C19 O3 Zn2 169.8(9) . . . . ? C14 C19 O3 Zn2 -14(2) . . . . ? C18 C19 O3 Zn1 29.7(11) . . . 3_557 ? C14 C19 O3 Zn1 -154.1(8) . . . 3_557 ? C17 C18 O4 Zn1 -52.6(18) . . . 2 ? C19 C18 O4 Zn1 127.0(9) . . . 2 ? C17 C18 O4 Zn1 151.8(7) . . . 3_557 ? C19 C18 O4 Zn1 -28.5(14) . . . 3_557 ? O1' C1' C2' C3' 179.1(16) . . . . ? C6' C1' C2' C3' -1(3) . . . . ? C1' C2' C3' C4' 13(3) . . . . ? C2' C3' C4' C5' -18(3) . . . . ? C3' C4' C5' C6' 12(3) . . . . ? C3' C4' C5' C7' -170.9(18) . . . . ? C4' C5' C6' O2' 176.4(19) . . . . ? C7' C5' C6' O2' -1(3) . . . . ? C4' C5' C6' C1' -1(3) . . . . ? C7' C5' C6' C1' -177.8(18) . . . . ? O1' C1' C6' O2' -2(2) . . . . ? C2' C1' C6' O2' 178.1(17) . . . . ? O1' C1' C6' C5' 175.0(16) . . . . ? C2' C1' C6' C5' -5(3) . . . . ? C6' C5' C7' N1' -3(3) . . . . ? C4' C5' C7' N1' 179(2) . . . . ? C12' C8' C9' C10' 5(3) . . . . ? N1' C8' C9' C10' -173.0(19) . . . . ? C8' C9' C10' C11' 5(3) . . . . ? C9' C10' C11' N3' -5(3) . . . . ? C10' C11' N3' C12' -5(3) . . . . ? C11' N3' C12' C8' 15(3) . . . . ? C11' N3' C12' N2' -174.8(19) . . . . ? C9' C8' C12' N3' -15(3) . . . . ? N1' C8' C12' N3' 163.0(19) . . . . ? C9' C8' C12' N2' 174(2) . . . . ? N1' C8' C12' N2' -7(3) . . . . ? N2' C13' C14' C15' -175(2) . . . . ? N2' C13' C14' C19' 7(4) . . . . ? C19' C14' C15' C16' -4(3) . . . . ? C13' C14' C15' C16' 178.1(19) . . . . ? C14' C15' C16' C17' 0(3) . . . . ? C15' C16' C17' C18' 4(3) . . . . ? C16' C17' C18' O4' -177.6(19) . . . . ? C16' C17' C18' C19' -5(2) . . . . ? C15' C14' C19' O3' 177.9(18) . . . . ? C13' C14' C19' O3' -4(3) . . . . ? C15' C14' C19' C18' 3(2) . . . . ? C13' C14' C19' C18' -179.2(19) . . . . ? O4' C18' C19' O3' -1(2) . . . . ? C17' C18' C19' O3' -173.9(18) . . . . ? O4' C18' C19' C14' 174.2(18) . . . . ? C17' C18' C19' C14' 2(2) . . . . ? C5' C7' N1' C8' 173.6(19) . . . . ? C5' C7' N1' Zn2 0(3) . . . . ? C12' C8' N1' C7' -153(2) . . . . ? C9' C8' N1' C7' 25(3) . . . . ? C12' C8' N1' Zn2 21(2) . . . . ? C9' C8' N1' Zn2 -160.6(15) . . . . ? C14' C13' N2' C12' 167(2) . . . . ? C14' C13' N2' Zn2 -9(4) . . . . ? N3' C12' N2' C13' 4(3) . . . . ? C8' C12' N2' C13' 174(2) . . . . ? N3' C12' N2' Zn2 179.4(15) . . . . ? C8' C12' N2' Zn2 -10(2) . . . . ? C2' C1' O1' Zn1 175.5(13) . . . . ? C6' C1' O1' Zn1 -4(2) . . . . ? C5' C6' O2' Zn2 8(3) . . . . ? C1' C6' O2' Zn2 -174.4(14) . . . . ? C5' C6' O2' Zn1 -170.3(15) . . . . ? C1' C6' O2' Zn1 7(2) . . . . ? C14' C19' O3' Zn2 4(3) . . . . ? C18' C19' O3' Zn2 178.8(13) . . . . ? C14' C19' O3' Zn1 -152.3(16) . . . 3_557 ? C18' C19' O3' Zn1 22.9(18) . . . 3_557 ? C17' C18' O4' Zn1 148.4(14) . . . 3_557 ? C19' C18' O4' Zn1 -24(2) . . . 3_557 ? C17' C18' O4' Zn1 -58(2) . . . 2 ? C19' C18' O4' Zn1 129.5(13) . . . 2 ? C1' O1' Zn1 O4' 95.7(12) . . . 4_557 ? C1' O1' Zn1 O4' -93.4(12) . . . 2 ? C1' O1' Zn1 O4 -84.2(12) . . . 2 ? C1' O1' Zn1 O2 10.7(12) . . . . ? C1' O1' Zn1 O1 124(3) . . . . ? C1' O1' Zn1 O4 103.0(12) . . . 4_557 ? C1' O1' Zn1 O3' 175.9(12) . . . 4_557 ? C1' O1' Zn1 O2' 5.9(12) . . . . ? C1' O1' Zn1 O3 175.6(11) . . . 4_557 ? C6 O2 Zn1 O4' -127.6(12) . . . 4_557 ? Zn2 O2 Zn1 O4' 60.3(10) . . . 4_557 ? C6 O2 Zn1 O4' 108.4(12) . . . 2 ? Zn2 O2 Zn1 O4' -63.7(11) . . . 2 ? C6 O2 Zn1 O4 110.8(12) . . . 2 ? Zn2 O2 Zn1 O4 -61.3(10) . . . 2 ? C6 O2 Zn1 O1' -4.2(11) . . . . ? Zn2 O2 Zn1 O1' -176.2(11) . . . . ? C6 O2 Zn1 O1 -16.0(11) . . . . ? Zn2 O2 Zn1 O1 172.0(10) . . . . ? C6 O2 Zn1 O4 -124.4(12) . . . 4_557 ? Zn2 O2 Zn1 O4 63.5(10) . . . 4_557 ? C6 O2 Zn1 O3' -51(2) . . . 4_557 ? Zn2 O2 Zn1 O3' 137.2(11) . . . 4_557 ? C6 O2 Zn1 O2' 102(6) . . . . ? Zn2 O2 Zn1 O2' -70(4) . . . . ? C6 O2 Zn1 O3 -60(2) . . . 4_557 ? Zn2 O2 Zn1 O3 127.9(12) . . . 4_557 ? C1 O1 Zn1 O4' 103.3(10) . . . 4_557 ? C1 O1 Zn1 O4' -93.5(10) . . . 2 ? C1 O1 Zn1 O4 -83.6(10) . . . 2 ? C1 O1 Zn1 O1' -51.4(19) . . . . ? C1 O1 Zn1 O2 13.2(10) . . . . ? C1 O1 Zn1 O4 109.6(9) . . . 4_557 ? C1 O1 Zn1 O3' -178.5(10) . . . 4_557 ? C1 O1 Zn1 O2' 8.9(10) . . . . ? C1 O1 Zn1 O3 -179.4(9) . . . 4_557 ? C6' O2' Zn1 O4' -129.6(14) . . . 4_557 ? Zn2 O2' Zn1 O4' 51.5(11) . . . 4_557 ? C6' O2' Zn1 O4' 106.5(14) . . . 2 ? Zn2 O2' Zn1 O4' -72.3(11) . . . 2 ? C6' O2' Zn1 O4 109.0(14) . . . 2 ? Zn2 O2' Zn1 O4 -69.9(11) . . . 2 ? C6' O2' Zn1 O1' -6.9(13) . . . . ? Zn2 O2' Zn1 O1' 174.3(11) . . . . ? C6' O2' Zn1 O2 -80(4) . . . . ? Zn2 O2' Zn1 O2 101(6) . . . . ? C6' O2' Zn1 O1 -18.1(13) . . . . ? Zn2 O2' Zn1 O1 163.0(11) . . . . ? C6' O2' Zn1 O4 -126.8(13) . . . 4_557 ? Zn2 O2' Zn1 O4 54.4(11) . . . 4_557 ? C6' O2' Zn1 O3' -45(3) . . . 4_557 ? Zn2 O2' Zn1 O3' 136.3(13) . . . 4_557 ? C6' O2' Zn1 O3 -56(3) . . . 4_557 ? Zn2 O2' Zn1 O3 125.5(16) . . . 4_557 ? C6' O2' Zn2 N2 -71(2) . . . . ? Zn1 O2' Zn2 N2 107.6(9) . . . . ? C6' O2' Zn2 O3 -171.2(18) . . . . ? Zn1 O2' Zn2 O3 7.5(11) . . . . ? C6' O2' Zn2 O3' -177.5(18) . . . . ? Zn1 O2' Zn2 O3' 1.2(11) . . . . ? C6' O2' Zn2 O2 123(9) . . . . ? Zn1 O2' Zn2 O2 -59(7) . . . . ? C6' O2' Zn2 O1W 89.7(18) . . . . ? Zn1 O2' Zn2 O1W -91.7(10) . . . . ? C6' O2' Zn2 N2' -76(2) . . . . ? Zn1 O2' Zn2 N2' 102.2(10) . . . . ? C6' O2' Zn2 N1' -8.6(19) . . . . ? Zn1 O2' Zn2 N1' 170.0(11) . . . . ? C6' O2' Zn2 N1 -6.5(18) . . . . ? Zn1 O2' Zn2 N1 172.1(11) . . . . ? C13 N2 Zn2 O2' -109(2) . . . . ? C12 N2 Zn2 O2' 85.3(15) . . . . ? C13 N2 Zn2 O3 -7(2) . . . . ? C12 N2 Zn2 O3 -172.3(13) . . . . ? C13 N2 Zn2 O3' -1(2) . . . . ? C12 N2 Zn2 O3' -166.7(13) . . . . ? C13 N2 Zn2 O2 -107(2) . . . . ? C12 N2 Zn2 O2 87.7(16) . . . . ? C13 N2 Zn2 O1W 90(2) . . . . ? C12 N2 Zn2 O1W -76.0(13) . . . . ? C13 N2 Zn2 N2' 40(7) . . . . ? C12 N2 Zn2 N2' -125(9) . . . . ? C13 N2 Zn2 N1' -176(2) . . . . ? C12 N2 Zn2 N1' 18.5(13) . . . . ? C13 N2 Zn2 N1 -175(2) . . . . ? C12 N2 Zn2 N1 19.8(13) . . . . ? C19 O3 Zn2 O2' 152.8(15) . . . . ? Zn1 O3 Zn2 O2' -70.8(8) 3_557 . . . ? C19 O3 Zn2 N2 9.8(15) . . . . ? Zn1 O3 Zn2 N2 146.2(8) 3_557 . . . ? C19 O3 Zn2 O3' -107(5) . . . . ? Zn1 O3 Zn2 O3' 29(4) 3_557 . . . ? C19 O3 Zn2 O2 157.9(15) . . . . ? Zn1 O3 Zn2 O2 -65.7(8) 3_557 . . . ? C19 O3 Zn2 O1W -95.9(14) . . . . ? Zn1 O3 Zn2 O1W 40.5(6) 3_557 . . . ? C19 O3 Zn2 N2' 5.5(15) . . . . ? Zn1 O3 Zn2 N2' 141.9(8) 3_557 . . . ? C19 O3 Zn2 N1' 45(3) . . . . ? Zn1 O3 Zn2 N1' -178.9(14) 3_557 . . . ? C19 O3 Zn2 N1 61(3) . . . . ? Zn1 O3 Zn2 N1 -162.2(14) 3_557 . . . ? C19' O3' Zn2 O2' 144.3(17) . . . . ? Zn1 O3' Zn2 O2' -64.4(10) 3_557 . . . ? C19' O3' Zn2 N2 0.2(18) . . . . ? Zn1 O3' Zn2 N2 151.5(9) 3_557 . . . ? C19' O3' Zn2 O3 64(4) . . . . ? Zn1 O3' Zn2 O3 -145(5) 3_557 . . . ? C19' O3' Zn2 O2 149.1(17) . . . . ? Zn1 O3' Zn2 O2 -59.6(10) 3_557 . . . ? C19' O3' Zn2 O1W -105.4(17) . . . . ? Zn1 O3' Zn2 O1W 46.0(8) 3_557 . . . ? C19' O3' Zn2 N2' -3.7(17) . . . . ? Zn1 O3' Zn2 N2' 147.7(10) 3_557 . . . ? C19' O3' Zn2 N1' 23(4) . . . . ? Zn1 O3' Zn2 N1' 174(2) 3_557 . . . ? C19' O3' Zn2 N1 44(4) . . . . ? Zn1 O3' Zn2 N1 -165(3) 3_557 . . . ? C6 O2 Zn2 O2' -57(7) . . . . ? Zn1 O2 Zn2 O2' 113(8) . . . . ? C6 O2 Zn2 N2 -73(2) . . . . ? Zn1 O2 Zn2 N2 97.2(10) . . . . ? C6 O2 Zn2 O3 -171.7(16) . . . . ? Zn1 O2 Zn2 O3 -1.5(11) . . . . ? C6 O2 Zn2 O3' -178.0(16) . . . . ? Zn1 O2 Zn2 O3' -7.8(11) . . . . ? C6 O2 Zn2 O1W 90.7(16) . . . . ? Zn1 O2 Zn2 O1W -99.1(9) . . . . ? C6 O2 Zn2 N2' -80(2) . . . . ? Zn1 O2 Zn2 N2' 90.5(10) . . . . ? C6 O2 Zn2 N1' -8.6(17) . . . . ? Zn1 O2 Zn2 N1' 161.6(11) . . . . ? C6 O2 Zn2 N1 -6.9(17) . . . . ? Zn1 O2 Zn2 N1 163.3(11) . . . . ? C13' N2' Zn2 O2' -98(2) . . . . ? C12' N2' Zn2 O2' 86.5(18) . . . . ? C13' N2' Zn2 N2 -132(9) . . . . ? C12' N2' Zn2 N2 52(7) . . . . ? C13' N2' Zn2 O3 0(2) . . . . ? C12' N2' Zn2 O3 -175.6(16) . . . . ? C13' N2' Zn2 O3' 6(2) . . . . ? C12' N2' Zn2 O3' -169.8(16) . . . . ? C13' N2' Zn2 O2 -94(2) . . . . ? C12' N2' Zn2 O2 90.4(17) . . . . ? C13' N2' Zn2 O1W 96(2) . . . . ? C12' N2' Zn2 O1W -80.2(15) . . . . ? C13' N2' Zn2 N1' -168(2) . . . . ? C12' N2' Zn2 N1' 16.1(15) . . . . ? C13' N2' Zn2 N1 -167(2) . . . . ? C12' N2' Zn2 N1 17.0(15) . . . . ? C7' N1' Zn2 O2' 5(2) . . . . ? C8' N1' Zn2 O2' -169.5(15) . . . . ? C7' N1' Zn2 N2 150(2) . . . . ? C8' N1' Zn2 N2 -23.6(14) . . . . ? C7' N1' Zn2 O3 114(2) . . . . ? C8' N1' Zn2 O3 -60(3) . . . . ? C7' N1' Zn2 O3' 127(3) . . . . ? C8' N1' Zn2 O3' -47(4) . . . . ? C7' N1' Zn2 O2 0(2) . . . . ? C8' N1' Zn2 O2 -173.6(15) . . . . ? C7' N1' Zn2 O1W -106(2) . . . . ? C8' N1' Zn2 O1W 80.3(14) . . . . ? C7' N1' Zn2 N2' 154(2) . . . . ? C8' N1' Zn2 N2' -20.1(14) . . . . ? C7' N1' Zn2 N1 -17(9) . . . . ? C8' N1' Zn2 N1 169(12) . . . . ? C7 N1 Zn2 O2' 11(2) . . . . ? C8 N1 Zn2 O2' -168.5(14) . . . . ? C7 N1 Zn2 N2 157(2) . . . . ? C8 N1 Zn2 N2 -22.5(12) . . . . ? C7 N1 Zn2 O3 105(2) . . . . ? C8 N1 Zn2 O3 -75(2) . . . . ? C7 N1 Zn2 O3' 113(3) . . . . ? C8 N1 Zn2 O3' -67(4) . . . . ? C7 N1 Zn2 O2 7(2) . . . . ? C8 N1 Zn2 O2 -172.8(13) . . . . ? C7 N1 Zn2 O1W -98(2) . . . . ? C8 N1 Zn2 O1W 81.9(12) . . . . ? C7 N1 Zn2 N2' 161(2) . . . . ? C8 N1 Zn2 N2' -19.2(13) . . . . ? C7 N1 Zn2 N1' 170(12) . . . . ? C8 N1 Zn2 N1' -10(10) . . . . ? O2' Zn2 O1W C1M -122.9(12) . . . . ? N2 Zn2 O1W C1M 45.0(13) . . . . ? O3 Zn2 O1W C1M 137.1(12) . . . . ? O3' Zn2 O1W C1M 138.3(12) . . . . ? O2 Zn2 O1W C1M -126.0(12) . . . . ? N2' Zn2 O1W C1M 49.4(13) . . . . ? N1' Zn2 O1W C1M -31.2(13) . . . . ? N1 Zn2 O1W C1M -37.0(12) . . . . ? _diffrn_measured_fraction_theta_max 0.920 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.882 _refine_diff_density_min -0.553 _refine_diff_density_rms 0.133 data_ak877_0m-sr _database_code_depnum_ccdc_archive 'CCDC 881768' #TrackingRef 'ak877_0m-srX.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C39.75 H27.25 N6 O10 Zn4' _chemical_formula_weight 1010.41 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 Trigonal _symmetry_space_group_name_H-M R-3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 57.3214(15) _cell_length_b 57.3214(15) _cell_length_c 15.4613(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 43996(2) _cell_formula_units_Z 36 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9372 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 26.39 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.373 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 18279 _exptl_absorpt_coefficient_mu 1.993 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6913 _exptl_absorpt_correction_T_max 0.8256 _exptl_absorpt_process_details ; SADABS Version 2008/1 Bruker-Nonius Blessing, Acta Cryst. (1995) A51 33-38 ; _exptl_special_details ; It should be noted that the esd's of the cell dimensions are probably too low; they should be multiplied by a factor of 2 to 10 ; _diffrn_ambient_temperature 100(2) _diffrn_measurement_specimen_suppport 'magnetic support whith MicroMount' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'rotating anode X-ray tube' _diffrn_source_type 'Bruker-Nonius FR 591' _diffrn_source_power 50 _diffrn_source_current 70 _diffrn_source_size '3 mm x 0.3 mm fine focus' _diffrn_radiation_monochromator 'Multilayer Montel 200 mirrors' _diffrn_detector_type '4K CCD area detector APEX II' _diffrn_measurement_device_type 'Kappa 4-axis goniometer bruker-nonius' _diffrn_measurement_method ; Fullsphere data collection, phi and omega scans ; _diffrn_detector_area_resol_mean 512 _diffrn_reflns_number 131369 _diffrn_reflns_av_R_equivalents 0.0901 _diffrn_reflns_av_sigmaI/netI 0.0563 _diffrn_reflns_limit_h_min -71 _diffrn_reflns_limit_h_max 71 _diffrn_reflns_limit_k_min -71 _diffrn_reflns_limit_k_max 71 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 0.71 _diffrn_reflns_theta_max 26.47 _reflns_number_total 20143 _reflns_number_gt 16357 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2 v2011.4-0' _computing_cell_refinement 'Bruker APEX2 v2011.4-0' _computing_data_reduction 'Bruker SAINT V7.60A' _computing_structure_solution Sir2011 _computing_structure_refinement 'SHELXS-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0849P)^2^+469.9820P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20143 _refine_ls_number_parameters 1090 _refine_ls_number_restraints 1826 _refine_ls_R_factor_all 0.0766 _refine_ls_R_factor_gt 0.0643 _refine_ls_wR_factor_ref 0.1815 _refine_ls_wR_factor_gt 0.1724 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.047 _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 C1A C 0.59711(9) 0.09324(10) 1.1333(3) 0.0323(9) Uani 1 1 d U . . C2A C 0.58178(11) 0.10140(12) 1.1792(4) 0.0406(11) Uani 1 1 d U . . H2A H 0.5845 0.1190 1.1701 0.049 Uiso 1 1 calc R . . C3A C 0.56251(11) 0.08460(12) 1.2382(4) 0.0421(11) Uani 1 1 d U . . H3A H 0.5516 0.0903 1.2674 0.050 Uiso 1 1 calc R . . C4A C 0.55937(11) 0.06017(12) 1.2537(4) 0.0426(11) Uani 1 1 d U . . H4A H 0.5459 0.0486 1.2935 0.051 Uiso 1 1 calc R . . C5A C 0.57558(10) 0.05105(11) 1.2121(3) 0.0362(10) Uani 1 1 d U . . C6A C 0.59490(9) 0.06792(10) 1.1494(3) 0.0316(9) Uani 1 1 d U A . C7A C 0.57293(11) 0.02665(12) 1.2432(4) 0.0427(11) Uani 1 1 d U . . H7A H 0.5592 0.0168 1.2845 0.051 Uiso 1 1 calc R . . C8A C 0.58748(14) -0.00461(12) 1.2668(4) 0.0520(12) Uani 1 1 d U . . C9A C 0.57622(14) -0.01039(13) 1.3465(4) 0.0602(13) Uani 0.50 1 d PU A 2 H9A H 0.5672 -0.0018 1.3701 0.072 Uiso 0.50 1 calc PR A 2 N3A N 0.57622(14) -0.01039(13) 1.3465(4) 0.0602(13) Uani 0.50 1 d PU A 1 C10A C 0.57887(18) -0.02931(16) 1.3895(5) 0.0724(17) Uani 1 1 d U . . H10A H 0.5703 -0.0349 1.4442 0.087 Uiso 1 1 calc R A 1 C11A C 0.59331(18) -0.04125(15) 1.3595(5) 0.0718(16) Uani 1 1 d U A . H11A H 0.5959 -0.0532 1.3956 0.086 Uiso 1 1 calc R B 1 C12A C 0.60409(15) -0.03546(13) 1.2750(5) 0.0657(13) Uani 0.50 1 d PU A 1 H12A H 0.6136 -0.0437 1.2519 0.079 Uiso 0.50 1 calc PR A 1 N4A N 0.60409(15) -0.03546(13) 1.2750(5) 0.0657(13) Uani 0.50 1 d PU A 2 C13A C 0.60014(13) -0.01733(12) 1.2278(4) 0.0504(12) Uani 1 1 d U A . C14A C 0.61297(12) -0.02432(11) 1.0899(4) 0.0438(12) Uani 1 1 d U A . H14A H 0.6101 -0.0410 1.1116 0.053 Uiso 1 1 calc R . . C15A C 0.62050(12) -0.01830(11) 0.9999(4) 0.0431(11) Uani 1 1 d U . . C16A C 0.62243(13) -0.03826(12) 0.9525(4) 0.0509(13) Uani 1 1 d U . . H16A H 0.6202 -0.0538 0.9816 0.061 Uiso 1 1 calc R . . C17A C 0.62739(14) -0.03576(13) 0.8659(4) 0.0531(14) Uani 1 1 d U . . H17A H 0.6284 -0.0496 0.8351 0.064 Uiso 1 1 calc R . . C18A C 0.63096(12) -0.01271(12) 0.8224(4) 0.0490(13) Uani 1 1 d U . . H18A H 0.6349 -0.0107 0.7623 0.059 Uiso 1 1 calc R . . C19A C 0.62878(11) 0.00718(11) 0.8664(4) 0.0393(11) Uani 1 1 d U A . C20A C 0.62438(10) 0.00511(10) 0.9582(4) 0.0347(10) Uani 1 1 d U A . N1A N 0.58784(10) 0.01660(9) 1.2199(3) 0.0423(10) Uani 1 1 d U A . N2A N 0.60978(10) -0.00875(9) 1.1433(3) 0.0420(10) Uani 1 1 d U . . O1A O 0.61531(7) 0.10911(7) 1.0733(2) 0.0325(7) Uani 1 1 d U . . O2A O 0.61113(6) 0.06191(6) 1.1063(2) 0.0290(7) Uani 1 1 d U . . O3A O 0.62320(7) 0.02565(7) 0.9952(2) 0.0318(7) Uani 1 1 d U . . O4A O 0.63068(8) 0.02865(7) 0.8252(2) 0.0383(8) Uani 1 1 d U . . C1B C 0.69038(10) 0.11965(12) 1.1646(3) 0.0390(11) Uani 1 1 d U A . C2B C 0.70972(12) 0.12068(14) 1.2208(4) 0.0493(13) Uani 1 1 d U . . H2B H 0.7055 0.1057 1.2573 0.059 Uiso 1 1 calc R . . C3B C 0.73555(13) 0.14361(15) 1.2243(5) 0.0642(17) Uani 1 1 d U . . H3B H 0.7485 0.1443 1.2640 0.077 Uiso 1 1 calc R . . C4B C 0.74185(15) 0.16478(16) 1.1705(5) 0.0690(18) Uani 1 1 d U . . H4B H 0.7596 0.1798 1.1709 0.083 Uiso 1 1 calc R . . C5B C 0.72255(12) 0.16476(14) 1.1146(4) 0.0541(14) Uani 1 1 d U . . C6B C 0.69640(10) 0.14208(11) 1.1110(4) 0.0397(11) Uani 1 1 d U A . C7B C 0.73161(13) 0.18794(13) 1.0608(4) 0.0543(14) Uani 1 1 d U . . H7B H 0.7501 0.2014 1.0648 0.065 Uiso 1 1 calc R . . C8B C 0.72797(12) 0.21512(12) 0.9547(4) 0.0488(12) Uani 1 1 d U . . N3B N 0.74981(11) 0.23856(12) 0.9773(4) 0.0548(12) Uani 0.50 1 d PU C 1 C9B C 0.74981(11) 0.23856(12) 0.9773(4) 0.0548(12) Uani 0.50 1 d PU C 2 H9B H 0.7589 0.2403 1.0303 0.066 Uiso 0.50 1 calc PR C 2 C10B C 0.75851(13) 0.26000(14) 0.9205(5) 0.0606(15) Uani 1 1 d U . . H10B H 0.7741 0.2767 0.9343 0.073 Uiso 1 1 calc R C 1 C11B C 0.74541(14) 0.25769(15) 0.8466(5) 0.0629(15) Uani 1 1 d U C . H11B H 0.7521 0.2729 0.8093 0.076 Uiso 1 1 calc R D 1 C12B C 0.72250(12) 0.23420(12) 0.8222(4) 0.0583(13) Uani 0.50 1 d PU C 1 H12B H 0.7132 0.2330 0.7700 0.070 Uiso 0.50 1 calc PR C 1 N4B N 0.72250(12) 0.23420(12) 0.8222(4) 0.0583(13) Uani 0.50 1 d PU C 2 C13B C 0.71405(12) 0.21283(12) 0.8773(4) 0.0499(12) Uani 1 1 d U C . C14B C 0.68104(11) 0.18026(11) 0.7867(4) 0.0444(12) Uani 1 1 d U C . H14B H 0.6918 0.1911 0.7401 0.053 Uiso 1 1 calc R . . C15B C 0.65548(11) 0.15685(10) 0.7654(4) 0.0391(11) Uani 1 1 d U . . C16B C 0.64829(11) 0.15315(11) 0.6791(4) 0.0425(12) Uani 1 1 d U . . H16B H 0.6610 0.1645 0.6371 0.051 Uiso 1 1 calc R . . C17B C 0.62331(11) 0.13347(11) 0.6527(4) 0.0416(11) Uani 1 1 d U . . H17B H 0.6188 0.1312 0.5930 0.050 Uiso 1 1 calc R . . C18B C 0.60443(11) 0.11676(11) 0.7145(4) 0.0385(11) Uani 1 1 d U . . H18B H 0.5868 0.1037 0.6967 0.046 Uiso 1 1 calc R . . C19B C 0.61119(10) 0.11912(10) 0.8012(3) 0.0331(10) Uani 1 1 d U A . C20B C 0.63716(10) 0.13895(10) 0.8295(3) 0.0338(10) Uani 1 1 d U A . N1B N 0.71671(9) 0.19209(10) 1.0068(3) 0.0468(11) Uani 1 1 d U A . N2B N 0.69047(9) 0.18768(9) 0.8640(3) 0.0436(10) Uani 1 1 d U . . O1B O 0.66588(7) 0.09800(7) 1.1581(2) 0.0348(7) Uani 1 1 d U . . O2B O 0.67661(7) 0.13931(7) 1.0586(2) 0.0365(8) Uani 1 1 d U . . O3B O 0.64205(6) 0.14004(7) 0.9134(2) 0.0333(7) Uani 1 1 d U . . O4B O 0.59325(6) 0.10344(7) 0.8631(2) 0.0327(7) Uani 1 1 d U . . C1C C 0.52829(11) 0.04379(12) 0.7299(4) 0.0444(12) Uani 1 1 d U A . C2C C 0.50374(13) 0.03563(14) 0.6900(5) 0.0573(15) Uani 1 1 d U . . H2C H 0.4890 0.0339 0.7233 0.069 Uiso 1 1 calc R . . C3C C 0.50032(15) 0.02994(17) 0.6018(5) 0.0690(17) Uani 1 1 d U . . H3C H 0.4832 0.0237 0.5757 0.083 Uiso 1 1 calc R . . C4C C 0.52153(15) 0.03326(18) 0.5531(5) 0.0740(18) Uani 1 1 d U . . H4C H 0.5190 0.0296 0.4929 0.089 Uiso 1 1 calc R . . C5C C 0.54761(14) 0.04224(16) 0.5906(4) 0.0603(15) Uani 1 1 d U . . C6C C 0.55088(11) 0.04710(12) 0.6806(4) 0.0437(12) Uani 1 1 d U A . C7C C 0.56934(14) 0.04968(16) 0.5318(4) 0.0614(16) Uani 1 1 d U . . H7C H 0.5652 0.0474 0.4718 0.074 Uiso 1 1 calc R . . C8C C 0.61438(14) 0.06929(15) 0.4908(4) 0.0570(14) Uani 1 1 d U . . N3C N 0.60952(13) 0.06496(15) 0.4038(4) 0.0671(14) Uani 0.50 1 d PU E 1 C9C C 0.60952(13) 0.06496(15) 0.4038(4) 0.0671(14) Uani 0.50 1 d PU E 2 H9C H 0.5917 0.0539 0.3831 0.081 Uiso 0.50 1 calc PR E 2 C10C C 0.63015(15) 0.07647(18) 0.3483(5) 0.0743(18) Uani 1 1 d U . . H10C H 0.6271 0.0724 0.2884 0.089 Uiso 1 1 calc R E 1 C11C C 0.65588(17) 0.09434(19) 0.3777(5) 0.0791(19) Uani 1 1 d U E . H11C H 0.6699 0.1040 0.3372 0.095 Uiso 1 1 calc R F 1 C12C C 0.66116(14) 0.09820(15) 0.4627(4) 0.0675(14) Uani 0.50 1 d PU E 1 H12C H 0.6791 0.1096 0.4824 0.081 Uiso 0.50 1 calc PR E 1 N4C N 0.66116(14) 0.09820(15) 0.4627(4) 0.0675(14) Uani 0.50 1 d PU E 2 C13C C 0.64099(13) 0.08588(14) 0.5197(4) 0.0525(13) Uani 1 1 d U E . C14C C 0.66752(12) 0.10381(11) 0.6413(4) 0.0426(11) Uani 1 1 d U E . H14C H 0.6816 0.1141 0.6014 0.051 Uiso 1 1 calc R . . C15C C 0.67432(11) 0.10744(11) 0.7314(4) 0.0385(11) Uani 1 1 d U . . C16C C 0.70174(11) 0.12541(11) 0.7504(4) 0.0452(12) Uani 1 1 d U . . H16C H 0.7140 0.1344 0.7044 0.054 Uiso 1 1 calc R . . C17C C 0.71086(12) 0.13009(12) 0.8329(4) 0.0491(13) Uani 1 1 d U . . H17C H 0.7294 0.1422 0.8445 0.059 Uiso 1 1 calc R . . C18C C 0.69280(10) 0.11699(11) 0.9015(4) 0.0410(11) Uani 1 1 d U . . H18C H 0.6992 0.1202 0.9594 0.049 Uiso 1 1 calc R . . C19C C 0.66600(10) 0.09954(10) 0.8849(3) 0.0335(10) Uani 1 1 d U A . C20C C 0.65574(10) 0.09381(9) 0.7990(3) 0.0318(9) Uani 1 1 d U A . N1C N 0.59408(11) 0.05919(12) 0.5531(3) 0.0527(12) Uani 1 1 d U A . N2C N 0.64394(10) 0.08780(10) 0.6095(3) 0.0417(10) Uani 1 1 d U . . O1C O 0.53225(7) 0.04899(8) 0.8145(2) 0.0383(8) Uani 1 1 d U . . O2C O 0.57376(6) 0.05527(7) 0.7234(2) 0.0333(7) Uani 1 1 d U . . O3C O 0.62974(6) 0.07582(6) 0.7894(2) 0.0284(7) Uani 1 1 d U . . O4C O 0.64829(6) 0.08527(7) 0.9495(2) 0.0301(7) Uani 1 1 d U . . C1D C 0.56503(9) 0.02487(10) 0.9673(3) 0.0343(10) Uani 1 1 d U A . C2D C 0.56249(10) 0.00033(11) 0.9898(4) 0.0387(11) Uani 1 1 d U . . H2D H 0.5739 -0.0052 0.9637 0.046 Uiso 1 1 calc R . . C3D C 0.54340(11) -0.01633(12) 1.0500(4) 0.0433(12) Uani 1 1 d U . . H3D H 0.5419 -0.0330 1.0659 0.052 Uiso 1 1 calc R . . C4D C 0.52700(11) -0.00841(11) 1.0853(4) 0.0416(11) Uani 1 1 d U . . H4D H 0.5136 -0.0200 1.1253 0.050 Uiso 1 1 calc R . . C5D C 0.52894(10) 0.01660(11) 1.0650(3) 0.0366(10) Uani 1 1 d U . . C6D C 0.54892(9) 0.03415(10) 1.0053(3) 0.0314(9) Uani 1 1 d U A . C7D C 0.50980(10) 0.02195(12) 1.1059(4) 0.0405(11) Uani 1 1 d U . . H7D H 0.4970 0.0084 1.1432 0.049 Uiso 1 1 calc R . . C8D C 0.48781(11) 0.04585(13) 1.1378(4) 0.0443(11) Uani 1 1 d U . . N3D N 0.46626(13) 0.02520(14) 1.1799(4) 0.0632(13) Uani 0.50 1 d PU G 1 C9D C 0.46626(13) 0.02520(14) 1.1799(4) 0.0632(13) Uani 0.50 1 d PU G 2 H9D H 0.4649 0.0081 1.1882 0.076 Uiso 0.50 1 calc PR G 2 C10D C 0.44625(15) 0.03069(17) 1.2099(5) 0.0684(16) Uani 1 1 d U . . H10D H 0.4307 0.0169 1.2380 0.082 Uiso 1 1 calc R G 1 C11D C 0.44902(14) 0.05530(17) 1.1992(5) 0.0662(16) Uani 1 1 d U G . H11D H 0.4350 0.0582 1.2197 0.079 Uiso 1 1 calc R H 1 C12D C 0.47023(12) 0.07580(14) 1.1615(4) 0.0570(12) Uani 0.50 1 d PU G 1 H12D H 0.4716 0.0929 1.1557 0.068 Uiso 0.50 1 calc PR G 1 N4D N 0.47023(12) 0.07580(14) 1.1615(4) 0.0570(12) Uani 0.50 1 d PU G 2 C13D C 0.48965(11) 0.07124(13) 1.1318(4) 0.0478(12) Uani 1 1 d U G . C14D C 0.51994(12) 0.11663(13) 1.1039(4) 0.0483(12) Uani 1 1 d U G . H14D H 0.5073 0.1201 1.1324 0.058 Uiso 1 1 calc R . . C15D C 0.54495(12) 0.13992(13) 1.0764(4) 0.0465(12) Uani 1 1 d U . . C16D C 0.54828(13) 0.16537(14) 1.0974(4) 0.0538(14) Uani 1 1 d U . . H16D H 0.5336 0.1664 1.1213 0.065 Uiso 1 1 calc R . . C17D C 0.57221(15) 0.18850(15) 1.0840(5) 0.0618(15) Uani 1 1 d U . . H17D H 0.5741 0.2055 1.0983 0.074 Uiso 1 1 calc R . . C18D C 0.59407(14) 0.18691(14) 1.0487(5) 0.0568(14) Uani 1 1 d U . . H18D H 0.6109 0.2029 1.0406 0.068 Uiso 1 1 calc R . . C19D C 0.59139(12) 0.16247(12) 1.0261(4) 0.0457(12) Uani 1 1 d U A . C20D C 0.56636(11) 0.13790(12) 1.0389(4) 0.0409(11) Uani 1 1 d U A . N1D N 0.50848(8) 0.04368(10) 1.0964(3) 0.0402(10) Uani 1 1 d U A . N2D N 0.51320(10) 0.09184(11) 1.0934(3) 0.0457(10) Uani 1 1 d U . . O1D O 0.58277(6) 0.04086(6) 0.9050(2) 0.0295(7) Uani 1 1 d U . . O2D O 0.55339(6) 0.05836(7) 0.9812(2) 0.0327(7) Uani 1 1 d U . . O3D O 0.56536(7) 0.11538(7) 1.0148(2) 0.0369(8) Uani 1 1 d U . . O4D O 0.61199(8) 0.16053(8) 0.9924(3) 0.0440(9) Uani 1 1 d U . . Zn1 Zn 0.644287(10) 0.099711(11) 1.06027(4) 0.02912(13) Uani 1 1 d . A . Zn2 Zn 0.614493(12) 0.028841(12) 1.11788(4) 0.03395(14) Uani 1 1 d . A . Zn3 Zn 0.620443(10) 0.050154(11) 0.90055(3) 0.02795(13) Uani 1 1 d . A . Zn4 Zn 0.676212(12) 0.165749(12) 0.97636(4) 0.03899(16) Uani 1 1 d . A . Zn5 Zn 0.603776(11) 0.123061(11) 0.97591(4) 0.03215(14) Uani 1 1 d . A . Zn6 Zn 0.609461(12) 0.063311(13) 0.67804(4) 0.03699(15) Uani 1 1 d . A . Zn7 Zn 0.570069(10) 0.064101(11) 0.85290(4) 0.02918(13) Uani 1 1 d . A . Zn8 Zn 0.533983(12) 0.077333(13) 1.02223(4) 0.03765(15) Uani 1 1 d . A . C1 C 0.6661(3) 0.0400(4) 1.2264(11) 0.082(6) Uani 0.70 1 d PDU A 1 H1A H 0.6829 0.0456 1.1945 0.122 Uiso 0.70 1 calc PR A 1 H1B H 0.6558 0.0203 1.2299 0.122 Uiso 0.70 1 calc PR A 1 H1C H 0.6703 0.0476 1.2848 0.122 Uiso 0.70 1 calc PR A 1 C1' C 0.6586(10) 0.0397(13) 1.255(2) 0.082(6) Uani 0.30 1 d PDU A 2 H1'1 H 0.6553 0.0215 1.2423 0.122 Uiso 0.30 1 calc PR A 2 H1'2 H 0.6482 0.0392 1.3058 0.122 Uiso 0.30 1 calc PR A 2 H1'3 H 0.6779 0.0517 1.2658 0.122 Uiso 0.30 1 calc PR A 2 C2 C 0.6601(3) 0.1813(3) 1.1430(10) 0.060(4) Uani 0.50 1 d PU A . H2E H 0.6475 0.1625 1.1588 0.090 Uiso 0.50 1 calc PR . . H2F H 0.6544 0.1931 1.1704 0.090 Uiso 0.50 1 calc PR . . H2G H 0.6782 0.1863 1.1629 0.090 Uiso 0.50 1 calc PR . . C3 C 0.60069(17) 0.00675(15) 0.6199(5) 0.069(2) Uani 1 1 d U A . H3E H 0.5818 -0.0008 0.6030 0.103 Uiso 1 1 calc R . . H3F H 0.6035 -0.0076 0.6425 0.103 Uiso 1 1 calc R . . H3G H 0.6123 0.0150 0.5695 0.103 Uiso 1 1 calc R . . C4 C 0.53005(12) 0.10287(12) 0.8559(4) 0.0489(14) Uani 1 1 d . A . H4E H 0.5253 0.1149 0.8862 0.073 Uiso 1 1 calc R . . H4F H 0.5230 0.0999 0.7967 0.073 Uiso 1 1 calc R . . H4G H 0.5497 0.1111 0.8543 0.073 Uiso 1 1 calc R . . O1 O 0.65061(7) 0.04939(8) 1.1827(2) 0.0417(9) Uani 1 1 d D . . O2 O 0.66023(9) 0.18438(9) 1.0451(3) 0.0608(12) Uani 1 1 d . . . O3 O 0.60718(8) 0.02651(8) 0.6848(2) 0.0439(9) Uani 1 1 d . . . O4 O 0.51852(7) 0.07745(8) 0.9008(2) 0.0399(8) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1A 0.0297(19) 0.041(2) 0.029(2) -0.0010(17) -0.0012(16) 0.0196(17) C2A 0.040(2) 0.051(2) 0.037(2) 0.000(2) 0.0018(19) 0.027(2) C3A 0.039(2) 0.059(3) 0.034(2) -0.002(2) 0.0028(19) 0.028(2) C4A 0.032(2) 0.058(3) 0.035(2) 0.007(2) 0.0053(19) 0.0203(19) C5A 0.030(2) 0.046(2) 0.031(2) 0.0050(19) 0.0011(17) 0.0179(17) C6A 0.0279(19) 0.041(2) 0.024(2) -0.0016(17) -0.0020(16) 0.0154(17) C7A 0.037(2) 0.049(2) 0.037(2) 0.009(2) 0.006(2) 0.0177(19) C8A 0.062(3) 0.045(2) 0.045(2) 0.006(2) 0.002(2) 0.024(2) C9A 0.072(2) 0.055(2) 0.049(2) 0.0093(19) 0.008(2) 0.0288(19) N3A 0.072(2) 0.055(2) 0.049(2) 0.0093(19) 0.008(2) 0.0288(19) C10A 0.090(3) 0.064(3) 0.057(3) 0.011(2) 0.006(3) 0.034(2) C11A 0.093(3) 0.060(3) 0.061(3) 0.017(2) -0.007(3) 0.037(2) C12A 0.079(3) 0.057(2) 0.063(2) 0.0100(19) -0.006(2) 0.0352(19) N4A 0.079(3) 0.057(2) 0.063(2) 0.0100(19) -0.006(2) 0.0352(19) C13A 0.062(3) 0.046(2) 0.045(2) 0.007(2) -0.004(2) 0.029(2) C14A 0.050(2) 0.040(2) 0.045(2) 0.007(2) -0.005(2) 0.025(2) C15A 0.046(2) 0.042(2) 0.044(2) 0.0022(19) -0.007(2) 0.0244(19) C16A 0.063(3) 0.044(2) 0.054(3) 0.002(2) -0.006(2) 0.034(2) C17A 0.064(3) 0.048(2) 0.057(3) -0.005(2) -0.002(2) 0.036(2) C18A 0.053(3) 0.051(2) 0.048(3) -0.005(2) 0.000(2) 0.030(2) C19A 0.041(2) 0.042(2) 0.040(2) -0.0001(19) -0.0021(19) 0.0237(19) C20A 0.034(2) 0.037(2) 0.038(2) 0.0003(18) -0.0018(18) 0.0211(17) N1A 0.049(2) 0.044(2) 0.034(2) 0.0084(17) 0.0033(18) 0.0230(18) N2A 0.048(2) 0.037(2) 0.039(2) 0.0056(17) -0.0018(18) 0.0203(17) O1A 0.0325(16) 0.0389(17) 0.0293(17) 0.0009(13) 0.0015(13) 0.0203(14) O2A 0.0279(15) 0.0355(16) 0.0251(16) 0.0036(13) 0.0019(12) 0.0169(13) O3A 0.0320(15) 0.0339(16) 0.0291(17) 0.0028(13) 0.0000(13) 0.0161(13) O4A 0.0463(18) 0.0420(18) 0.0323(18) 0.0019(14) 0.0033(15) 0.0265(15) C1B 0.032(2) 0.053(2) 0.030(2) -0.0062(19) -0.0012(18) 0.0199(18) C2B 0.042(2) 0.062(3) 0.038(3) 0.000(2) -0.008(2) 0.022(2) C3B 0.045(3) 0.076(3) 0.059(3) 0.003(3) -0.021(2) 0.021(2) C4B 0.050(3) 0.071(3) 0.065(3) 0.004(3) -0.016(2) 0.015(2) C5B 0.040(2) 0.058(3) 0.049(3) -0.001(2) -0.009(2) 0.014(2) C6B 0.033(2) 0.048(2) 0.033(2) -0.0037(19) -0.0035(18) 0.0164(18) C7B 0.042(2) 0.055(3) 0.051(3) -0.002(2) -0.006(2) 0.012(2) C8B 0.039(2) 0.048(2) 0.051(2) -0.003(2) 0.005(2) 0.0154(18) N3B 0.044(2) 0.052(2) 0.057(2) -0.0079(18) 0.0056(18) 0.0163(17) C9B 0.044(2) 0.052(2) 0.057(2) -0.0079(18) 0.0056(18) 0.0163(17) C10B 0.047(3) 0.054(3) 0.067(3) -0.005(2) 0.012(2) 0.014(2) C11B 0.059(3) 0.055(3) 0.065(3) -0.001(2) 0.010(2) 0.021(2) C12B 0.055(2) 0.053(2) 0.060(2) 0.0015(19) 0.0065(19) 0.0215(17) N4B 0.055(2) 0.053(2) 0.060(2) 0.0015(19) 0.0065(19) 0.0215(17) C13B 0.041(2) 0.049(2) 0.052(3) -0.002(2) 0.006(2) 0.0170(19) C14B 0.039(2) 0.042(2) 0.044(3) 0.004(2) 0.008(2) 0.0146(19) C15B 0.038(2) 0.036(2) 0.039(2) 0.0078(18) 0.0050(18) 0.0156(17) C16B 0.043(2) 0.041(2) 0.038(2) 0.008(2) 0.007(2) 0.0169(19) C17B 0.046(2) 0.039(2) 0.034(2) 0.0053(19) 0.0028(19) 0.0169(19) C18B 0.040(2) 0.037(2) 0.036(2) 0.0023(19) -0.0020(19) 0.0166(18) C19B 0.033(2) 0.031(2) 0.034(2) 0.0047(17) 0.0023(17) 0.0147(16) C20B 0.034(2) 0.033(2) 0.034(2) 0.0036(17) 0.0022(17) 0.0162(16) N1B 0.039(2) 0.046(2) 0.047(2) -0.0036(19) 0.0009(18) 0.0149(17) N2B 0.035(2) 0.041(2) 0.045(2) 0.0035(18) 0.0061(17) 0.0120(16) O1B 0.0278(15) 0.0458(18) 0.0283(17) -0.0015(14) -0.0031(13) 0.0166(14) O2B 0.0315(16) 0.0410(17) 0.0314(17) -0.0025(14) -0.0021(14) 0.0139(14) O3B 0.0253(15) 0.0346(16) 0.0334(17) 0.0016(14) 0.0012(13) 0.0100(13) O4B 0.0283(15) 0.0318(16) 0.0305(17) 0.0041(13) 0.0007(13) 0.0093(13) C1C 0.034(2) 0.053(3) 0.038(2) 0.004(2) -0.0031(18) 0.0157(19) C2C 0.040(2) 0.071(3) 0.054(3) 0.001(3) -0.006(2) 0.023(2) C3C 0.051(3) 0.088(3) 0.057(3) 0.000(3) -0.011(2) 0.026(3) C4C 0.059(3) 0.090(4) 0.056(3) -0.003(3) -0.010(2) 0.025(3) C5C 0.050(2) 0.077(3) 0.040(2) -0.001(2) -0.006(2) 0.022(2) C6C 0.033(2) 0.053(2) 0.035(2) 0.002(2) -0.0024(18) 0.0140(19) C7C 0.052(2) 0.082(3) 0.036(3) -0.004(3) -0.008(2) 0.023(2) C8C 0.053(2) 0.076(3) 0.044(2) -0.003(2) -0.001(2) 0.034(2) N3C 0.057(2) 0.088(3) 0.050(2) -0.004(2) 0.0015(19) 0.0310(19) C9C 0.057(2) 0.088(3) 0.050(2) -0.004(2) 0.0015(19) 0.0310(19) C10C 0.060(3) 0.100(3) 0.051(3) -0.002(3) 0.004(2) 0.031(3) C11C 0.065(3) 0.100(4) 0.055(3) -0.004(3) 0.005(3) 0.028(3) C12C 0.059(2) 0.084(3) 0.051(2) -0.001(2) 0.0052(19) 0.0301(19) N4C 0.059(2) 0.084(3) 0.051(2) -0.001(2) 0.0052(19) 0.0301(19) C13C 0.049(2) 0.071(3) 0.042(2) 0.000(2) 0.0024(19) 0.033(2) C14C 0.048(2) 0.043(2) 0.036(2) 0.004(2) 0.0088(19) 0.022(2) C15C 0.041(2) 0.037(2) 0.034(2) -0.0004(18) 0.0068(18) 0.0164(18) C16C 0.041(2) 0.042(2) 0.040(2) -0.002(2) 0.012(2) 0.0116(19) C17C 0.038(2) 0.048(3) 0.044(3) -0.009(2) 0.008(2) 0.008(2) C18C 0.034(2) 0.045(2) 0.034(2) -0.008(2) 0.0034(19) 0.0120(18) C19C 0.0315(19) 0.033(2) 0.030(2) -0.0007(17) 0.0042(17) 0.0121(16) C20C 0.0328(19) 0.0302(19) 0.030(2) -0.0007(17) 0.0040(17) 0.0141(16) N1C 0.050(2) 0.073(3) 0.034(2) -0.001(2) -0.0038(18) 0.030(2) N2C 0.049(2) 0.051(2) 0.0284(19) 0.0014(17) 0.0041(17) 0.0271(18) O1C 0.0265(15) 0.0486(19) 0.0326(17) 0.0039(15) -0.0013(13) 0.0134(14) O2C 0.0282(15) 0.0420(17) 0.0228(16) 0.0016(14) -0.0021(12) 0.0124(13) O3C 0.0280(14) 0.0330(15) 0.0211(15) 0.0017(12) 0.0000(12) 0.0129(12) O4C 0.0267(14) 0.0345(16) 0.0218(15) -0.0013(13) 0.0014(12) 0.0098(13) C1D 0.0242(19) 0.040(2) 0.032(2) 0.0053(18) -0.0019(17) 0.0107(16) C2D 0.032(2) 0.039(2) 0.039(2) 0.0044(19) -0.0069(18) 0.0137(18) C3D 0.038(2) 0.043(2) 0.040(3) 0.009(2) -0.005(2) 0.0138(19) C4D 0.034(2) 0.043(2) 0.035(2) 0.012(2) -0.0034(19) 0.0105(18) C5D 0.0263(19) 0.042(2) 0.031(2) 0.0041(18) -0.0001(17) 0.0095(17) C6D 0.0243(18) 0.035(2) 0.028(2) 0.0041(17) -0.0035(16) 0.0101(16) C7D 0.031(2) 0.050(2) 0.032(2) 0.004(2) 0.0019(18) 0.0134(19) C8D 0.034(2) 0.060(2) 0.037(2) -0.003(2) 0.0009(18) 0.0218(18) N3D 0.054(2) 0.069(2) 0.054(2) -0.002(2) 0.0103(19) 0.0209(18) C9D 0.054(2) 0.069(2) 0.054(2) -0.002(2) 0.0103(19) 0.0209(18) C10D 0.053(3) 0.080(3) 0.055(3) -0.007(3) 0.013(2) 0.021(2) C11D 0.050(3) 0.083(3) 0.062(3) -0.011(3) 0.006(2) 0.031(2) C12D 0.046(2) 0.073(2) 0.058(2) -0.004(2) 0.0017(18) 0.0335(18) N4D 0.046(2) 0.073(2) 0.058(2) -0.004(2) 0.0017(18) 0.0335(18) C13D 0.038(2) 0.065(2) 0.042(2) -0.005(2) -0.0023(19) 0.0269(19) C14D 0.042(2) 0.065(3) 0.046(3) -0.004(2) -0.002(2) 0.033(2) C15D 0.046(2) 0.057(2) 0.045(3) -0.004(2) -0.004(2) 0.033(2) C16D 0.056(3) 0.063(3) 0.057(3) -0.004(2) -0.004(2) 0.041(2) C17D 0.068(3) 0.060(3) 0.069(3) -0.008(3) -0.003(3) 0.041(2) C18D 0.059(3) 0.052(3) 0.066(3) -0.002(2) 0.001(2) 0.033(2) C19D 0.044(2) 0.048(2) 0.051(3) 0.000(2) -0.003(2) 0.0265(19) C20D 0.039(2) 0.050(2) 0.039(2) -0.001(2) -0.0025(19) 0.0262(18) N1D 0.0279(18) 0.056(2) 0.030(2) -0.0046(18) -0.0006(15) 0.0160(17) N2D 0.041(2) 0.060(2) 0.043(2) -0.001(2) -0.0003(18) 0.0300(18) O1D 0.0227(14) 0.0314(15) 0.0296(16) 0.0058(13) 0.0004(12) 0.0099(12) O2D 0.0260(15) 0.0404(17) 0.0287(17) 0.0037(14) 0.0019(13) 0.0145(13) O3D 0.0326(16) 0.0442(18) 0.0395(19) -0.0007(15) -0.0001(14) 0.0234(14) O4D 0.0417(18) 0.0397(18) 0.053(2) -0.0003(16) 0.0026(16) 0.0222(15) Zn1 0.0244(3) 0.0375(3) 0.0234(3) -0.0015(2) -0.0014(2) 0.0139(2) Zn2 0.0353(3) 0.0391(3) 0.0286(3) 0.0061(2) 0.0014(2) 0.0195(2) Zn3 0.0263(3) 0.0324(3) 0.0242(3) 0.0013(2) -0.0006(2) 0.0140(2) Zn4 0.0285(3) 0.0382(3) 0.0400(4) -0.0006(3) -0.0006(2) 0.0089(2) Zn5 0.0286(3) 0.0360(3) 0.0318(3) 0.0018(2) -0.0011(2) 0.0162(2) Zn6 0.0360(3) 0.0535(4) 0.0215(3) 0.0004(3) -0.0007(2) 0.0223(3) Zn7 0.0235(2) 0.0351(3) 0.0252(3) 0.0042(2) -0.0007(2) 0.0119(2) Zn8 0.0300(3) 0.0502(4) 0.0346(3) 0.0030(3) 0.0028(2) 0.0214(3) C1 0.059(11) 0.073(5) 0.113(12) 0.014(9) -0.039(8) 0.034(8) C1' 0.059(11) 0.073(5) 0.113(12) 0.014(9) -0.039(8) 0.034(8) C2 0.047(7) 0.068(8) 0.074(9) -0.034(7) -0.007(6) 0.036(6) C3 0.086(5) 0.059(4) 0.046(4) -0.012(3) 0.007(4) 0.024(4) C4 0.046(3) 0.052(3) 0.049(4) 0.011(3) -0.005(3) 0.025(3) O1 0.0363(19) 0.057(2) 0.037(2) 0.0031(18) -0.0053(16) 0.0273(18) O2 0.047(2) 0.060(3) 0.069(3) -0.022(2) -0.006(2) 0.022(2) O3 0.051(2) 0.044(2) 0.034(2) -0.0100(17) -0.0053(17) 0.0212(18) O4 0.0298(17) 0.050(2) 0.038(2) 0.0097(17) -0.0041(15) 0.0183(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1A O1A 1.352(6) . ? C1A C2A 1.381(7) . ? C1A C6A 1.414(7) . ? C2A C3A 1.385(8) . ? C3A C4A 1.341(8) . ? C4A C5A 1.427(8) . ? C5A C7A 1.414(8) . ? C5A C6A 1.425(7) . ? C6A O2A 1.322(6) . ? C7A N1A 1.298(7) . ? C8A C9A 1.353(9) . ? C8A C13A 1.396(9) . ? C8A N1A 1.407(8) . ? C9A C10A 1.344(10) . ? C10A C11A 1.391(12) . ? C11A C12A 1.412(11) . ? C12A C13A 1.378(8) . ? C13A N2A 1.409(8) . ? C14A N2A 1.294(8) . ? C14A C15A 1.447(8) . ? C15A C20A 1.403(7) . ? C15A C16A 1.409(8) . ? C16A C17A 1.360(9) . ? C17A C18A 1.404(9) . ? C18A C19A 1.386(8) . ? C19A O4A 1.342(6) . ? C19A C20A 1.436(8) . ? C20A O3A 1.341(6) . ? N1A Zn2 2.060(5) . ? N2A Zn2 2.071(4) . ? O1A Zn5 1.967(3) . ? O1A Zn1 1.996(3) . ? O2A Zn2 2.007(3) . ? O2A Zn1 2.167(3) . ? O3A Zn2 1.993(3) . ? O3A Zn3 2.088(3) . ? O4A Zn3 1.986(4) . ? C1B O1B 1.334(6) . ? C1B C2B 1.386(8) . ? C1B C6B 1.419(8) . ? C2B C3B 1.406(9) . ? C3B C4B 1.362(10) . ? C4B C5B 1.404(9) . ? C5B C6B 1.411(8) . ? C5B C7B 1.427(9) . ? C6B O2B 1.338(6) . ? C7B N1B 1.299(8) . ? C8B N3B 1.346(8) . ? C8B N1B 1.399(8) . ? C8B C13B 1.407(9) . ? N3B C10B 1.384(10) . ? C10B C11B 1.336(11) . ? C11B C12B 1.383(9) . ? C12B C13B 1.367(9) . ? C13B N2B 1.414(7) . ? C14B N2B 1.292(8) . ? C14B C15B 1.446(8) . ? C15B C16B 1.380(8) . ? C15B C20B 1.436(7) . ? C16B C17B 1.369(8) . ? C17B C18B 1.402(8) . ? C18B C19B 1.383(7) . ? C19B O4B 1.362(6) . ? C19B C20B 1.417(7) . ? C20B O3B 1.322(6) . ? N1B Zn4 2.094(5) . ? N2B Zn4 2.059(5) . ? O1B Zn1 1.988(3) . ? O2B Zn4 1.988(4) . ? O2B Zn1 2.093(4) . ? O3B Zn4 2.017(3) . ? O3B Zn5 2.135(3) . ? O4B Zn7 1.970(3) . ? O4B Zn5 1.999(4) . ? C1C O1C 1.336(7) . ? C1C C2C 1.387(8) . ? C1C C6C 1.431(8) . ? C2C C3C 1.393(10) . ? C3C C4C 1.360(11) . ? C4C C5C 1.437(10) . ? C5C C6C 1.414(9) . ? C5C C7C 1.424(10) . ? C6C O2C 1.328(6) . ? C7C N1C 1.282(8) . ? C8C N3C 1.371(9) . ? C8C N1C 1.393(8) . ? C8C C13C 1.407(9) . ? N3C C10C 1.338(10) . ? C10C C11C 1.386(11) . ? C11C C12C 1.342(10) . ? C12C C13C 1.339(9) . ? C13C N2C 1.396(8) . ? C14C N2C 1.292(7) . ? C14C C15C 1.433(8) . ? C15C C16C 1.414(8) . ? C15C C20C 1.416(7) . ? C16C C17C 1.354(9) . ? C17C C18C 1.407(8) . ? C18C C19C 1.375(7) . ? C19C O4C 1.366(6) . ? C19C C20C 1.424(7) . ? C20C O3C 1.330(6) . ? N1C Zn6 2.088(5) . ? N2C Zn6 2.056(5) . ? O1C Zn7 1.981(3) . ? O2C Zn6 1.987(3) . ? O2C Zn7 2.101(3) . ? O3C Zn6 1.999(3) . ? O3C Zn3 2.149(3) . ? O4C Zn1 1.965(3) . ? O4C Zn3 1.990(3) . ? C1D O1D 1.368(6) . ? C1D C2D 1.385(7) . ? C1D C6D 1.405(7) . ? C2D C3D 1.389(8) . ? C3D C4D 1.347(8) . ? C4D C5D 1.417(8) . ? C5D C6D 1.422(7) . ? C5D C7D 1.426(8) . ? C6D O2D 1.332(6) . ? C7D N1D 1.294(7) . ? C8D N3D 1.374(8) . ? C8D N1D 1.406(7) . ? C8D C13D 1.409(9) . ? N3D C10D 1.411(10) . ? C10D C11D 1.349(11) . ? C11D C12D 1.331(10) . ? C12D C13D 1.345(8) . ? C13D N2D 1.406(8) . ? C14D N2D 1.283(8) . ? C14D C15D 1.451(9) . ? C15D C16D 1.411(9) . ? C15D C20D 1.413(8) . ? C16D C17D 1.365(10) . ? C17D C18D 1.411(9) . ? C18D C19D 1.376(9) . ? C19D O4D 1.345(7) . ? C19D C20D 1.436(8) . ? C20D O3D 1.317(7) . ? N1D Zn8 2.087(5) . ? N2D Zn8 2.077(5) . ? O1D Zn3 1.950(3) . ? O1D Zn7 1.981(3) . ? O2D Zn8 2.008(3) . ? O2D Zn7 2.155(3) . ? O3D Zn8 2.020(4) . ? O3D Zn5 2.106(3) . ? O4D Zn5 1.972(4) . ? Zn2 O1 2.059(4) . ? Zn4 O2 2.021(5) . ? Zn6 O3 2.050(4) . ? Zn8 O4 2.077(4) . ? C1 O1 1.419(5) . ? C1' O1 1.420(5) . ? C2 O2 1.524(16) . ? C3 O3 1.416(8) . ? C4 O4 1.442(7) . ? 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 O1A C1A C2A 122.2(5) . . ? O1A C1A C6A 117.0(4) . . ? C2A C1A C6A 120.8(5) . . ? C1A C2A C3A 121.7(5) . . ? C4A C3A C2A 119.2(5) . . ? C3A C4A C5A 122.0(5) . . ? C7A C5A C6A 124.4(5) . . ? C7A C5A C4A 116.2(5) . . ? C6A C5A C4A 119.1(5) . . ? O2A C6A C1A 117.7(4) . . ? O2A C6A C5A 125.1(5) . . ? C1A C6A C5A 117.2(4) . . ? N1A C7A C5A 125.1(5) . . ? C9A C8A C13A 125.0(6) . . ? C9A C8A N1A 118.7(6) . . ? C13A C8A N1A 116.2(6) . . ? C10A C9A C8A 114.5(7) . . ? C9A C10A C11A 124.6(7) . . ? C10A C11A C12A 119.4(7) . . ? C13A C12A C11A 116.7(7) . . ? C12A C13A C8A 119.3(6) . . ? C12A C13A N2A 124.8(6) . . ? C8A C13A N2A 115.7(5) . . ? N2A C14A C15A 125.3(5) . . ? C20A C15A C16A 119.8(6) . . ? C20A C15A C14A 123.8(5) . . ? C16A C15A C14A 116.3(5) . . ? C17A C16A C15A 121.6(6) . . ? C16A C17A C18A 119.6(6) . . ? C19A C18A C17A 120.6(6) . . ? O4A C19A C18A 121.5(5) . . ? O4A C19A C20A 118.4(5) . . ? C18A C19A C20A 120.1(5) . . ? O3A C20A C15A 126.2(5) . . ? O3A C20A C19A 115.6(4) . . ? C15A C20A C19A 118.1(5) . . ? C7A N1A C8A 120.8(5) . . ? C7A N1A Zn2 127.1(4) . . ? C8A N1A Zn2 112.1(4) . . ? C14A N2A C13A 121.1(5) . . ? C14A N2A Zn2 127.4(4) . . ? C13A N2A Zn2 111.3(4) . . ? C1A O1A Zn5 119.7(3) . . ? C1A O1A Zn1 110.7(3) . . ? Zn5 O1A Zn1 121.79(17) . . ? C6A O2A Zn2 127.8(3) . . ? C6A O2A Zn1 106.5(3) . . ? Zn2 O2A Zn1 121.55(15) . . ? C20A O3A Zn2 127.7(3) . . ? C20A O3A Zn3 110.2(3) . . ? Zn2 O3A Zn3 119.90(16) . . ? C19A O4A Zn3 112.1(3) . . ? O1B C1B C2B 122.3(5) . . ? O1B C1B C6B 117.7(5) . . ? C2B C1B C6B 120.0(5) . . ? C1B C2B C3B 120.7(6) . . ? C4B C3B C2B 119.7(6) . . ? C3B C4B C5B 121.2(6) . . ? C4B C5B C6B 119.9(6) . . ? C4B C5B C7B 116.0(6) . . ? C6B C5B C7B 124.0(6) . . ? O2B C6B C5B 125.5(5) . . ? O2B C6B C1B 116.0(5) . . ? C5B C6B C1B 118.5(5) . . ? N1B C7B C5B 125.3(6) . . ? N3B C8B N1B 123.5(6) . . ? N3B C8B C13B 121.0(6) . . ? N1B C8B C13B 115.4(5) . . ? C8B N3B C10B 117.6(6) . . ? C11B C10B N3B 121.3(6) . . ? C10B C11B C12B 122.9(7) . . ? C13B C12B C11B 116.1(7) . . ? C12B C13B C8B 121.1(6) . . ? C12B C13B N2B 123.6(6) . . ? C8B C13B N2B 115.3(6) . . ? N2B C14B C15B 125.4(5) . . ? C16B C15B C20B 120.1(5) . . ? C16B C15B C14B 116.7(5) . . ? C20B C15B C14B 123.1(5) . . ? C17B C16B C15B 121.6(5) . . ? C16B C17B C18B 119.4(5) . . ? C19B C18B C17B 120.7(5) . . ? O4B C19B C18B 122.3(5) . . ? O4B C19B C20B 117.1(4) . . ? C18B C19B C20B 120.6(5) . . ? O3B C20B C19B 117.0(4) . . ? O3B C20B C15B 125.6(5) . . ? C19B C20B C15B 117.4(5) . . ? C7B N1B C8B 120.5(5) . . ? C7B N1B Zn4 127.3(4) . . ? C8B N1B Zn4 111.9(4) . . ? C14B N2B C13B 120.0(5) . . ? C14B N2B Zn4 127.3(4) . . ? C13B N2B Zn4 112.6(4) . . ? C1B O1B Zn1 113.8(3) . . ? C6B O2B Zn4 129.0(3) . . ? C6B O2B Zn1 111.1(3) . . ? Zn4 O2B Zn1 119.56(17) . . ? C20B O3B Zn4 127.8(3) . . ? C20B O3B Zn5 106.1(3) . . ? Zn4 O3B Zn5 121.04(17) . . ? C19B O4B Zn7 123.6(3) . . ? C19B O4B Zn5 109.0(3) . . ? Zn7 O4B Zn5 123.71(17) . . ? O1C C1C C2C 122.8(5) . . ? O1C C1C C6C 116.8(5) . . ? C2C C1C C6C 120.4(6) . . ? C1C C2C C3C 121.0(6) . . ? C4C C3C C2C 119.9(7) . . ? C3C C4C C5C 121.6(7) . . ? C6C C5C C7C 124.0(6) . . ? C6C C5C C4C 118.6(6) . . ? C7C C5C C4C 116.6(6) . . ? O2C C6C C5C 124.8(5) . . ? O2C C6C C1C 116.7(5) . . ? C5C C6C C1C 118.4(5) . . ? N1C C7C C5C 125.4(6) . . ? N3C C8C N1C 123.4(6) . . ? N3C C8C C13C 119.2(6) . . ? N1C C8C C13C 117.3(6) . . ? C10C N3C C8C 119.4(7) . . ? N3C C10C C11C 120.4(8) . . ? C12C C11C C10C 120.8(8) . . ? C13C C12C C11C 119.5(7) . . ? C12C C13C N2C 125.0(6) . . ? C12C C13C C8C 120.4(6) . . ? N2C C13C C8C 114.6(6) . . ? N2C C14C C15C 125.8(5) . . ? C16C C15C C20C 120.3(5) . . ? C16C C15C C14C 115.5(5) . . ? C20C C15C C14C 124.2(5) . . ? C17C C16C C15C 121.3(5) . . ? C16C C17C C18C 119.7(5) . . ? C19C C18C C17C 120.3(5) . . ? O4C C19C C18C 121.7(5) . . ? O4C C19C C20C 116.5(4) . . ? C18C C19C C20C 121.6(5) . . ? O3C C20C C15C 126.0(5) . . ? O3C C20C C19C 117.1(4) . . ? C15C C20C C19C 116.9(4) . . ? C7C N1C C8C 121.0(6) . . ? C7C N1C Zn6 126.9(5) . . ? C8C N1C Zn6 112.0(4) . . ? C14C N2C C13C 118.5(5) . . ? C14C N2C Zn6 126.6(4) . . ? C13C N2C Zn6 115.0(4) . . ? C1C O1C Zn7 114.7(3) . . ? C6C O2C Zn6 128.8(3) . . ? C6C O2C Zn7 111.0(3) . . ? Zn6 O2C Zn7 119.79(16) . . ? C20C O3C Zn6 126.8(3) . . ? C20C O3C Zn3 103.9(3) . . ? Zn6 O3C Zn3 122.85(15) . . ? C19C O4C Zn1 126.4(3) . . ? C19C O4C Zn3 107.9(3) . . ? Zn1 O4C Zn3 123.64(16) . . ? O1D C1D C2D 121.5(5) . . ? O1D C1D C6D 116.8(4) . . ? C2D C1D C6D 121.7(5) . . ? C1D C2D C3D 120.9(5) . . ? C4D C3D C2D 118.8(5) . . ? C3D C4D C5D 122.4(5) . . ? C4D C5D C6D 119.2(5) . . ? C4D C5D C7D 116.1(5) . . ? C6D C5D C7D 124.7(5) . . ? O2D C6D C1D 117.2(4) . . ? O2D C6D C5D 125.9(5) . . ? C1D C6D C5D 116.9(5) . . ? N1D C7D C5D 125.3(5) . . ? N3D C8D N1D 125.0(6) . . ? N3D C8D C13D 119.5(6) . . ? N1D C8D C13D 115.5(5) . . ? C8D N3D C10D 116.4(7) . . ? C11D C10D N3D 120.6(7) . . ? C12D C11D C10D 123.7(7) . . ? C11D C12D C13D 117.2(7) . . ? C12D C13D N2D 121.4(6) . . ? C12D C13D C8D 122.5(6) . . ? N2D C13D C8D 116.1(5) . . ? N2D C14D C15D 126.4(5) . . ? C16D C15D C20D 120.3(6) . . ? C16D C15D C14D 116.4(5) . . ? C20D C15D C14D 123.0(6) . . ? C17D C16D C15D 121.3(6) . . ? C16D C17D C18D 119.3(6) . . ? C19D C18D C17D 120.9(6) . . ? O4D C19D C18D 121.8(6) . . ? O4D C19D C20D 117.4(5) . . ? C18D C19D C20D 120.8(6) . . ? O3D C20D C15D 125.6(5) . . ? O3D C20D C19D 117.0(5) . . ? C15D C20D C19D 117.4(5) . . ? C7D N1D C8D 119.4(5) . . ? C7D N1D Zn8 127.0(4) . . ? C8D N1D Zn8 113.6(4) . . ? C14D N2D C13D 120.5(5) . . ? C14D N2D Zn8 126.5(4) . . ? C13D N2D Zn8 112.9(4) . . ? C1D O1D Zn3 124.0(3) . . ? C1D O1D Zn7 109.7(3) . . ? Zn3 O1D Zn7 122.09(16) . . ? C6D O2D Zn8 127.3(3) . . ? C6D O2D Zn7 104.9(3) . . ? Zn8 O2D Zn7 122.11(16) . . ? C20D O3D Zn8 128.4(3) . . ? C20D O3D Zn5 110.3(3) . . ? Zn8 O3D Zn5 121.02(17) . . ? C19D O4D Zn5 113.5(3) . . ? O4C Zn1 O1B 115.83(14) . . ? O4C Zn1 O1A 119.32(14) . . ? O1B Zn1 O1A 124.01(14) . . ? O4C Zn1 O2B 102.70(14) . . ? O1B Zn1 O2B 80.06(14) . . ? O1A Zn1 O2B 96.52(14) . . ? O4C Zn1 O2A 95.37(13) . . ? O1B Zn1 O2A 87.56(13) . . ? O1A Zn1 O2A 78.72(13) . . ? O2B Zn1 O2A 161.22(13) . . ? O3A Zn2 O2A 98.52(13) . . ? O3A Zn2 O1 106.81(15) . . ? O2A Zn2 O1 92.71(14) . . ? O3A Zn2 N1A 151.02(17) . . ? O2A Zn2 N1A 89.14(16) . . ? O1 Zn2 N1A 100.65(17) . . ? O3A Zn2 N2A 89.63(17) . . ? O2A Zn2 N2A 167.31(16) . . ? O1 Zn2 N2A 94.23(17) . . ? N1A Zn2 N2A 79.14(19) . . ? O1D Zn3 O4A 118.80(15) . . ? O1D Zn3 O4C 118.79(14) . . ? O4A Zn3 O4C 120.95(15) . . ? O1D Zn3 O3A 103.74(13) . . ? O4A Zn3 O3A 81.29(14) . . ? O4C Zn3 O3A 96.98(14) . . ? O1D Zn3 O3C 94.41(13) . . ? O4A Zn3 O3C 84.64(14) . . ? O4C Zn3 O3C 79.20(13) . . ? O3A Zn3 O3C 160.84(13) . . ? O2B Zn4 O3B 97.40(14) . . ? O2B Zn4 O2 104.32(19) . . ? O3B Zn4 O2 96.24(16) . . ? O2B Zn4 N2B 148.57(17) . . ? O3B Zn4 N2B 89.01(17) . . ? O2 Zn4 N2B 105.5(2) . . ? O2B Zn4 N1B 88.56(18) . . ? O3B Zn4 N1B 163.06(18) . . ? O2 Zn4 N1B 97.62(19) . . ? N2B Zn4 N1B 77.9(2) . . ? O1A Zn5 O4D 113.47(16) . . ? O1A Zn5 O4B 120.49(14) . . ? O4D Zn5 O4B 124.48(16) . . ? O1A Zn5 O3D 103.01(14) . . ? O4D Zn5 O3D 81.15(15) . . ? O4B Zn5 O3D 98.15(14) . . ? O1A Zn5 O3B 93.10(14) . . ? O4D Zn5 O3B 86.02(15) . . ? O4B Zn5 O3B 79.27(13) . . ? O3D Zn5 O3B 162.41(14) . . ? O2C Zn6 O3C 97.21(13) . . ? O2C Zn6 O3 102.42(16) . . ? O3C Zn6 O3 92.97(14) . . ? O2C Zn6 N2C 150.14(17) . . ? O3C Zn6 N2C 90.64(16) . . ? O3 Zn6 N2C 105.90(18) . . ? O2C Zn6 N1C 88.46(17) . . ? O3C Zn6 N1C 167.07(19) . . ? O3 Zn6 N1C 97.15(19) . . ? N2C Zn6 N1C 78.9(2) . . ? O4B Zn7 O1D 118.24(14) . . ? O4B Zn7 O1C 119.25(15) . . ? O1D Zn7 O1C 121.18(14) . . ? O4B Zn7 O2C 105.08(14) . . ? O1D Zn7 O2C 96.34(14) . . ? O1C Zn7 O2C 80.19(14) . . ? O4B Zn7 O2D 95.47(14) . . ? O1D Zn7 O2D 78.87(13) . . ? O1C Zn7 O2D 84.48(14) . . ? O2C Zn7 O2D 158.54(13) . . ? O2D Zn8 O3D 97.56(14) . . ? O2D Zn8 N2D 165.53(17) . . ? O3D Zn8 N2D 88.69(17) . . ? O2D Zn8 O4 93.97(15) . . ? O3D Zn8 O4 95.52(15) . . ? N2D Zn8 O4 98.41(17) . . ? O2D Zn8 N1D 89.68(16) . . ? O3D Zn8 N1D 149.67(16) . . ? N2D Zn8 N1D 78.6(2) . . ? O4 Zn8 N1D 113.39(16) . . ? C1 O1 C1' 25(2) . . ? C1 O1 Zn2 130.9(10) . . ? C1' O1 Zn2 126(2) . . ? C2 O2 Zn4 116.0(5) . . ? C3 O3 Zn6 130.0(4) . . ? C4 O4 Zn8 117.3(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1A C1A C2A C3A 177.6(5) . . . . ? C6A C1A C2A C3A -4.3(8) . . . . ? C1A C2A C3A C4A 2.6(9) . . . . ? C2A C3A C4A C5A 1.0(9) . . . . ? C3A C4A C5A C7A 171.1(5) . . . . ? C3A C4A C5A C6A -2.8(8) . . . . ? O1A C1A C6A O2A 1.5(7) . . . . ? C2A C1A C6A O2A -176.6(5) . . . . ? O1A C1A C6A C5A -179.5(4) . . . . ? C2A C1A C6A C5A 2.3(7) . . . . ? C7A C5A C6A O2A 6.6(8) . . . . ? C4A C5A C6A O2A 180.0(5) . . . . ? C7A C5A C6A C1A -172.3(5) . . . . ? C4A C5A C6A C1A 1.1(7) . . . . ? C6A C5A C7A N1A 0.9(9) . . . . ? C4A C5A C7A N1A -172.6(6) . . . . ? C13A C8A C9A C10A 2.4(11) . . . . ? N1A C8A C9A C10A -174.5(6) . . . . ? C8A C9A C10A C11A 4.1(12) . . . . ? C9A C10A C11A C12A -6.3(13) . . . . ? C10A C11A C12A C13A 1.9(11) . . . . ? C11A C12A C13A C8A 3.9(10) . . . . ? C11A C12A C13A N2A 178.9(6) . . . . ? C9A C8A C13A C12A -6.5(11) . . . . ? N1A C8A C13A C12A 170.4(6) . . . . ? C9A C8A C13A N2A 178.1(6) . . . . ? N1A C8A C13A N2A -5.0(9) . . . . ? N2A C14A C15A C20A -2.4(9) . . . . ? N2A C14A C15A C16A -178.9(6) . . . . ? C20A C15A C16A C17A -1.6(9) . . . . ? C14A C15A C16A C17A 175.1(6) . . . . ? C15A C16A C17A C18A 0.6(10) . . . . ? C16A C17A C18A C19A -1.7(10) . . . . ? C17A C18A C19A O4A -176.3(5) . . . . ? C17A C18A C19A C20A 3.6(9) . . . . ? C16A C15A C20A O3A -179.8(5) . . . . ? C14A C15A C20A O3A 3.8(9) . . . . ? C16A C15A C20A C19A 3.4(8) . . . . ? C14A C15A C20A C19A -173.0(5) . . . . ? O4A C19A C20A O3A -1.6(7) . . . . ? C18A C19A C20A O3A 178.4(5) . . . . ? O4A C19A C20A C15A 175.5(5) . . . . ? C18A C19A C20A C15A -4.5(8) . . . . ? C5A C7A N1A C8A 166.8(6) . . . . ? C5A C7A N1A Zn2 -11.7(9) . . . . ? C9A C8A N1A C7A -14.5(9) . . . . ? C13A C8A N1A C7A 168.4(6) . . . . ? C9A C8A N1A Zn2 164.1(5) . . . . ? C13A C8A N1A Zn2 -13.0(7) . . . . ? C15A C14A N2A C13A 174.4(6) . . . . ? C15A C14A N2A Zn2 -0.3(9) . . . . ? C12A C13A N2A C14A 29.6(10) . . . . ? C8A C13A N2A C14A -155.3(6) . . . . ? C12A C13A N2A Zn2 -154.9(6) . . . . ? C8A C13A N2A Zn2 20.3(7) . . . . ? C2A C1A O1A Zn5 -56.2(6) . . . . ? C6A C1A O1A Zn5 125.6(4) . . . . ? C2A C1A O1A Zn1 154.0(4) . . . . ? C6A C1A O1A Zn1 -24.2(5) . . . . ? C1A C6A O2A Zn2 176.7(3) . . . . ? C5A C6A O2A Zn2 -2.2(7) . . . . ? C1A C6A O2A Zn1 19.5(5) . . . . ? C5A C6A O2A Zn1 -159.4(4) . . . . ? C15A C20A O3A Zn2 -2.2(7) . . . . ? C19A C20A O3A Zn2 174.6(3) . . . . ? C15A C20A O3A Zn3 -165.2(4) . . . . ? C19A C20A O3A Zn3 11.6(5) . . . . ? C18A C19A O4A Zn3 170.0(4) . . . . ? C20A C19A O4A Zn3 -10.0(6) . . . . ? O1B C1B C2B C3B 178.4(6) . . . . ? C6B C1B C2B C3B -1.1(9) . . . . ? C1B C2B C3B C4B -1.6(11) . . . . ? C2B C3B C4B C5B 3.3(13) . . . . ? C3B C4B C5B C6B -2.4(12) . . . . ? C3B C4B C5B C7B -179.4(8) . . . . ? C4B C5B C6B O2B -177.8(6) . . . . ? C7B C5B C6B O2B -1.1(11) . . . . ? C4B C5B C6B C1B -0.3(10) . . . . ? C7B C5B C6B C1B 176.4(6) . . . . ? O1B C1B C6B O2B 0.2(7) . . . . ? C2B C1B C6B O2B 179.8(5) . . . . ? O1B C1B C6B C5B -177.6(5) . . . . ? C2B C1B C6B C5B 2.0(8) . . . . ? C4B C5B C7B N1B -177.8(7) . . . . ? C6B C5B C7B N1B 5.3(12) . . . . ? N1B C8B N3B C10B -178.5(6) . . . . ? C13B C8B N3B C10B -1.9(9) . . . . ? C8B N3B C10B C11B 1.3(10) . . . . ? N3B C10B C11B C12B 0.4(11) . . . . ? C10B C11B C12B C13B -1.4(10) . . . . ? C11B C12B C13B C8B 0.7(9) . . . . ? C11B C12B C13B N2B 177.5(6) . . . . ? N3B C8B C13B C12B 1.0(10) . . . . ? N1B C8B C13B C12B 177.8(6) . . . . ? N3B C8B C13B N2B -176.0(6) . . . . ? N1B C8B C13B N2B 0.8(8) . . . . ? N2B C14B C15B C16B 176.5(6) . . . . ? N2B C14B C15B C20B 0.7(9) . . . . ? C20B C15B C16B C17B 3.4(9) . . . . ? C14B C15B C16B C17B -172.5(5) . . . . ? C15B C16B C17B C18B 0.5(9) . . . . ? C16B C17B C18B C19B -3.1(8) . . . . ? C17B C18B C19B O4B 179.2(5) . . . . ? C17B C18B C19B C20B 1.6(8) . . . . ? O4B C19B C20B O3B 1.9(7) . . . . ? C18B C19B C20B O3B 179.7(5) . . . . ? O4B C19B C20B C15B -175.4(4) . . . . ? C18B C19B C20B C15B 2.3(7) . . . . ? C16B C15B C20B O3B 178.1(5) . . . . ? C14B C15B C20B O3B -6.2(8) . . . . ? C16B C15B C20B C19B -4.8(8) . . . . ? C14B C15B C20B C19B 170.9(5) . . . . ? C5B C7B N1B C8B -177.5(6) . . . . ? C5B C7B N1B Zn4 -4.0(10) . . . . ? N3B C8B N1B C7B -28.2(9) . . . . ? C13B C8B N1B C7B 155.1(6) . . . . ? N3B C8B N1B Zn4 157.5(5) . . . . ? C13B C8B N1B Zn4 -19.3(7) . . . . ? C15B C14B N2B C13B -171.7(6) . . . . ? C15B C14B N2B Zn4 12.1(9) . . . . ? C12B C13B N2B C14B 24.8(9) . . . . ? C8B C13B N2B C14B -158.2(6) . . . . ? C12B C13B N2B Zn4 -158.4(5) . . . . ? C8B C13B N2B Zn4 18.5(7) . . . . ? C2B C1B O1B Zn1 -170.9(4) . . . . ? C6B C1B O1B Zn1 8.7(6) . . . . ? C5B C6B O2B Zn4 -4.1(8) . . . . ? C1B C6B O2B Zn4 178.3(3) . . . . ? C5B C6B O2B Zn1 169.2(5) . . . . ? C1B C6B O2B Zn1 -8.4(6) . . . . ? C19B C20B O3B Zn4 -179.0(3) . . . . ? C15B C20B O3B Zn4 -1.9(7) . . . . ? C19B C20B O3B Zn5 -24.4(5) . . . . ? C15B C20B O3B Zn5 152.7(4) . . . . ? C18B C19B O4B Zn7 46.9(6) . . . . ? C20B C19B O4B Zn7 -135.4(4) . . . . ? C18B C19B O4B Zn5 -154.0(4) . . . . ? C20B C19B O4B Zn5 23.7(5) . . . . ? O1C C1C C2C C3C -178.8(7) . . . . ? C6C C1C C2C C3C 1.4(11) . . . . ? C1C C2C C3C C4C -2.3(12) . . . . ? C2C C3C C4C C5C 0.9(13) . . . . ? C3C C4C C5C C6C 1.4(13) . . . . ? C3C C4C C5C C7C -168.9(8) . . . . ? C7C C5C C6C O2C -10.8(12) . . . . ? C4C C5C C6C O2C 179.6(7) . . . . ? C7C C5C C6C C1C 167.3(7) . . . . ? C4C C5C C6C C1C -2.2(10) . . . . ? O1C C1C C6C O2C -0.6(8) . . . . ? C2C C1C C6C O2C 179.2(6) . . . . ? O1C C1C C6C C5C -178.9(6) . . . . ? C2C C1C C6C C5C 0.9(10) . . . . ? C6C C5C C7C N1C 7.1(13) . . . . ? C4C C5C C7C N1C 176.9(8) . . . . ? N1C C8C N3C C10C 176.9(8) . . . . ? C13C C8C N3C C10C 0.3(12) . . . . ? C8C N3C C10C C11C -5.2(14) . . . . ? N3C C10C C11C C12C 7.3(15) . . . . ? C10C C11C C12C C13C -4.1(14) . . . . ? C11C C12C C13C N2C 178.6(8) . . . . ? C11C C12C C13C C8C -0.8(12) . . . . ? N3C C8C C13C C12C 2.8(11) . . . . ? N1C C8C C13C C12C -174.0(7) . . . . ? N3C C8C C13C N2C -176.7(6) . . . . ? N1C C8C C13C N2C 6.5(9) . . . . ? N2C C14C C15C C16C 177.8(6) . . . . ? N2C C14C C15C C20C -0.3(9) . . . . ? C20C C15C C16C C17C -0.2(9) . . . . ? C14C C15C C16C C17C -178.5(6) . . . . ? C15C C16C C17C C18C -0.3(10) . . . . ? C16C C17C C18C C19C -0.1(9) . . . . ? C17C C18C C19C O4C 175.9(5) . . . . ? C17C C18C C19C C20C 1.0(9) . . . . ? C16C C15C C20C O3C -177.6(5) . . . . ? C14C C15C C20C O3C 0.4(8) . . . . ? C16C C15C C20C C19C 1.1(8) . . . . ? C14C C15C C20C C19C 179.2(5) . . . . ? O4C C19C C20C O3C 2.2(7) . . . . ? C18C C19C C20C O3C 177.3(5) . . . . ? O4C C19C C20C C15C -176.6(4) . . . . ? C18C C19C C20C C15C -1.5(8) . . . . ? C5C C7C N1C C8C -171.2(8) . . . . ? C5C C7C N1C Zn6 6.0(12) . . . . ? N3C C8C N1C C7C -13.9(11) . . . . ? C13C C8C N1C C7C 162.7(7) . . . . ? N3C C8C N1C Zn6 168.5(6) . . . . ? C13C C8C N1C Zn6 -14.8(8) . . . . ? C15C C14C N2C C13C -177.4(6) . . . . ? C15C C14C N2C Zn6 0.6(8) . . . . ? C12C C13C N2C C14C 4.3(10) . . . . ? C8C C13C N2C C14C -176.3(6) . . . . ? C12C C13C N2C Zn6 -174.0(6) . . . . ? C8C C13C N2C Zn6 5.4(7) . . . . ? C2C C1C O1C Zn7 -173.6(5) . . . . ? C6C C1C O1C Zn7 6.2(7) . . . . ? C5C C6C O2C Zn6 0.4(9) . . . . ? C1C C6C O2C Zn6 -177.8(4) . . . . ? C5C C6C O2C Zn7 173.3(6) . . . . ? C1C C6C O2C Zn7 -4.8(6) . . . . ? C15C C20C O3C Zn6 -0.8(7) . . . . ? C19C C20C O3C Zn6 -179.6(3) . . . . ? C15C C20C O3C Zn3 151.1(4) . . . . ? C19C C20C O3C Zn3 -27.6(5) . . . . ? C18C C19C O4C Zn1 48.2(7) . . . . ? C20C C19C O4C Zn1 -136.7(4) . . . . ? C18C C19C O4C Zn3 -147.7(4) . . . . ? C20C C19C O4C Zn3 27.4(5) . . . . ? O1D C1D C2D C3D -176.6(5) . . . . ? C6D C1D C2D C3D 1.3(8) . . . . ? C1D C2D C3D C4D 1.1(8) . . . . ? C2D C3D C4D C5D -1.6(8) . . . . ? C3D C4D C5D C6D -0.2(8) . . . . ? C3D C4D C5D C7D 178.6(5) . . . . ? O1D C1D C6D O2D -3.8(6) . . . . ? C2D C1D C6D O2D 178.2(4) . . . . ? O1D C1D C6D C5D 175.0(4) . . . . ? C2D C1D C6D C5D -3.0(7) . . . . ? C4D C5D C6D O2D -178.8(5) . . . . ? C7D C5D C6D O2D 2.5(8) . . . . ? C4D C5D C6D C1D 2.4(7) . . . . ? C7D C5D C6D C1D -176.2(5) . . . . ? C4D C5D C7D N1D 179.2(5) . . . . ? C6D C5D C7D N1D -2.1(9) . . . . ? N1D C8D N3D C10D -173.9(6) . . . . ? C13D C8D N3D C10D 3.9(9) . . . . ? C8D N3D C10D C11D -1.8(11) . . . . ? N3D C10D C11D C12D -0.7(12) . . . . ? C10D C11D C12D C13D 0.8(11) . . . . ? C11D C12D C13D N2D -178.0(6) . . . . ? C11D C12D C13D C8D 1.5(10) . . . . ? N3D C8D C13D C12D -4.0(9) . . . . ? N1D C8D C13D C12D 174.0(6) . . . . ? N3D C8D C13D N2D 175.6(6) . . . . ? N1D C8D C13D N2D -6.4(8) . . . . ? N2D C14D C15D C16D -178.1(6) . . . . ? N2D C14D C15D C20D -4.8(10) . . . . ? C20D C15D C16D C17D -1.5(10) . . . . ? C14D C15D C16D C17D 172.1(6) . . . . ? C15D C16D C17D C18D -0.2(11) . . . . ? C16D C17D C18D C19D 1.4(11) . . . . ? C17D C18D C19D O4D -180.0(6) . . . . ? C17D C18D C19D C20D -1.0(10) . . . . ? C16D C15D C20D O3D -178.2(6) . . . . ? C14D C15D C20D O3D 8.7(10) . . . . ? C16D C15D C20D C19D 1.8(9) . . . . ? C14D C15D C20D C19D -171.3(6) . . . . ? O4D C19D C20D O3D -1.5(8) . . . . ? C18D C19D C20D O3D 179.4(6) . . . . ? O4D C19D C20D C15D 178.4(5) . . . . ? C18D C19D C20D C15D -0.7(9) . . . . ? C5D C7D N1D C8D 177.3(5) . . . . ? C5D C7D N1D Zn8 -1.6(8) . . . . ? N3D C8D N1D C7D -8.9(9) . . . . ? C13D C8D N1D C7D 173.2(5) . . . . ? N3D C8D N1D Zn8 170.1(5) . . . . ? C13D C8D N1D Zn8 -7.8(6) . . . . ? C15D C14D N2D C13D 172.7(6) . . . . ? C15D C14D N2D Zn8 -7.4(9) . . . . ? C12D C13D N2D C14D 16.9(9) . . . . ? C8D C13D N2D C14D -162.6(6) . . . . ? C12D C13D N2D Zn8 -163.0(5) . . . . ? C8D C13D N2D Zn8 17.4(6) . . . . ? C2D C1D O1D Zn3 -48.7(6) . . . . ? C6D C1D O1D Zn3 133.3(4) . . . . ? C2D C1D O1D Zn7 154.1(4) . . . . ? C6D C1D O1D Zn7 -23.9(5) . . . . ? C1D C6D O2D Zn8 179.7(3) . . . . ? C5D C6D O2D Zn8 0.9(7) . . . . ? C1D C6D O2D Zn7 26.4(5) . . . . ? C5D C6D O2D Zn7 -152.3(4) . . . . ? C15D C20D O3D Zn8 0.3(8) . . . . ? C19D C20D O3D Zn8 -179.8(4) . . . . ? C15D C20D O3D Zn5 -173.7(5) . . . . ? C19D C20D O3D Zn5 6.2(6) . . . . ? C18D C19D O4D Zn5 174.6(5) . . . . ? C20D C19D O4D Zn5 -4.5(7) . . . . ? C19C O4C Zn1 O1B -92.6(4) . . . . ? Zn3 O4C Zn1 O1B 105.7(2) . . . . ? C19C O4C Zn1 O1A 97.4(4) . . . . ? Zn3 O4C Zn1 O1A -64.3(2) . . . . ? C19C O4C Zn1 O2B -7.6(4) . . . . ? Zn3 O4C Zn1 O2B -169.34(19) . . . . ? C19C O4C Zn1 O2A 177.5(4) . . . . ? Zn3 O4C Zn1 O2A 15.8(2) . . . . ? C1B O1B Zn1 O4C 89.4(4) . . . . ? C1B O1B Zn1 O1A -101.2(3) . . . . ? C1B O1B Zn1 O2B -10.0(3) . . . . ? C1B O1B Zn1 O2A -175.8(3) . . . . ? C1A O1A Zn1 O4C 115.8(3) . . . . ? Zn5 O1A Zn1 O4C -33.3(3) . . . . ? C1A O1A Zn1 O1B -53.3(4) . . . . ? Zn5 O1A Zn1 O1B 157.64(17) . . . . ? C1A O1A Zn1 O2B -135.6(3) . . . . ? Zn5 O1A Zn1 O2B 75.3(2) . . . . ? C1A O1A Zn1 O2A 26.0(3) . . . . ? Zn5 O1A Zn1 O2A -123.1(2) . . . . ? C6B O2B Zn1 O4C -104.5(3) . . . . ? Zn4 O2B Zn1 O4C 69.5(2) . . . . ? C6B O2B Zn1 O1B 10.0(3) . . . . ? Zn4 O2B Zn1 O1B -176.0(2) . . . . ? C6B O2B Zn1 O1A 133.4(3) . . . . ? Zn4 O2B Zn1 O1A -52.5(2) . . . . ? C6B O2B Zn1 O2A 59.4(6) . . . . ? Zn4 O2B Zn1 O2A -126.5(4) . . . . ? C6A O2A Zn1 O4C -143.6(3) . . . . ? Zn2 O2A Zn1 O4C 57.52(19) . . . . ? C6A O2A Zn1 O1B 100.7(3) . . . . ? Zn2 O2A Zn1 O1B -58.20(19) . . . . ? C6A O2A Zn1 O1A -24.7(3) . . . . ? Zn2 O2A Zn1 O1A 176.4(2) . . . . ? C6A O2A Zn1 O2B 52.2(5) . . . . ? Zn2 O2A Zn1 O2B -106.7(4) . . . . ? C20A O3A Zn2 O2A -170.4(4) . . . . ? Zn3 O3A Zn2 O2A -8.8(2) . . . . ? C20A O3A Zn2 O1 94.2(4) . . . . ? Zn3 O3A Zn2 O1 -104.28(19) . . . . ? C20A O3A Zn2 N1A -66.5(5) . . . . ? Zn3 O3A Zn2 N1A 95.0(4) . . . . ? C20A O3A Zn2 N2A -0.1(4) . . . . ? Zn3 O3A Zn2 N2A 161.4(2) . . . . ? C6A O2A Zn2 O3A 146.8(4) . . . . ? Zn1 O2A Zn2 O3A -59.09(19) . . . . ? C6A O2A Zn2 O1 -105.7(4) . . . . ? Zn1 O2A Zn2 O1 48.4(2) . . . . ? C6A O2A Zn2 N1A -5.1(4) . . . . ? Zn1 O2A Zn2 N1A 149.0(2) . . . . ? C6A O2A Zn2 N2A 17.4(9) . . . . ? Zn1 O2A Zn2 N2A 171.5(7) . . . . ? C7A N1A Zn2 O3A -94.3(6) . . . . ? C8A N1A Zn2 O3A 87.1(5) . . . . ? C7A N1A Zn2 O2A 11.9(5) . . . . ? C8A N1A Zn2 O2A -166.7(4) . . . . ? C7A N1A Zn2 O1 104.5(5) . . . . ? C8A N1A Zn2 O1 -74.1(4) . . . . ? C7A N1A Zn2 N2A -163.2(5) . . . . ? C8A N1A Zn2 N2A 18.2(4) . . . . ? C14A N2A Zn2 O3A 1.3(5) . . . . ? C13A N2A Zn2 O3A -173.8(4) . . . . ? C14A N2A Zn2 O2A 131.5(7) . . . . ? C13A N2A Zn2 O2A -43.6(10) . . . . ? C14A N2A Zn2 O1 -105.5(5) . . . . ? C13A N2A Zn2 O1 79.3(4) . . . . ? C14A N2A Zn2 N1A 154.5(5) . . . . ? C13A N2A Zn2 N1A -20.7(4) . . . . ? C1D O1D Zn3 O4A 96.3(4) . . . . ? Zn7 O1D Zn3 O4A -109.2(2) . . . . ? C1D O1D Zn3 O4C -97.3(4) . . . . ? Zn7 O1D Zn3 O4C 57.2(2) . . . . ? C1D O1D Zn3 O3A 8.8(4) . . . . ? Zn7 O1D Zn3 O3A 163.25(18) . . . . ? C1D O1D Zn3 O3C -177.4(4) . . . . ? Zn7 O1D Zn3 O3C -22.9(2) . . . . ? C19A O4A Zn3 O1D -88.6(4) . . . . ? C19A O4A Zn3 O4C 105.3(3) . . . . ? C19A O4A Zn3 O3A 12.3(3) . . . . ? C19A O4A Zn3 O3C 179.3(4) . . . . ? C19C O4C Zn3 O1D -121.1(3) . . . . ? Zn1 O4C Zn3 O1D 43.5(3) . . . . ? C19C O4C Zn3 O4A 45.0(3) . . . . ? Zn1 O4C Zn3 O4A -150.42(19) . . . . ? C19C O4C Zn3 O3A 129.0(3) . . . . ? Zn1 O4C Zn3 O3A -66.4(2) . . . . ? C19C O4C Zn3 O3C -32.0(3) . . . . ? Zn1 O4C Zn3 O3C 132.6(2) . . . . ? C20A O3A Zn3 O1D 104.5(3) . . . . ? Zn2 O3A Zn3 O1D -60.0(2) . . . . ? C20A O3A Zn3 O4A -13.2(3) . . . . ? Zn2 O3A Zn3 O4A -177.7(2) . . . . ? C20A O3A Zn3 O4C -133.5(3) . . . . ? Zn2 O3A Zn3 O4C 61.98(19) . . . . ? C20A O3A Zn3 O3C -56.4(5) . . . . ? Zn2 O3A Zn3 O3C 139.1(3) . . . . ? C20C O3C Zn3 O1D 151.2(3) . . . . ? Zn6 O3C Zn3 O1D -55.4(2) . . . . ? C20C O3C Zn3 O4A -90.3(3) . . . . ? Zn6 O3C Zn3 O4A 63.1(2) . . . . ? C20C O3C Zn3 O4C 32.7(3) . . . . ? Zn6 O3C Zn3 O4C -173.9(2) . . . . ? C20C O3C Zn3 O3A -47.4(5) . . . . ? Zn6 O3C Zn3 O3A 106.0(4) . . . . ? C6B O2B Zn4 O3B 168.2(4) . . . . ? Zn1 O2B Zn4 O3B -4.7(2) . . . . ? C6B O2B Zn4 O2 -93.4(4) . . . . ? Zn1 O2B Zn4 O2 93.8(2) . . . . ? C6B O2B Zn4 N2B 67.9(6) . . . . ? Zn1 O2B Zn4 N2B -105.0(3) . . . . ? C6B O2B Zn4 N1B 4.1(4) . . . . ? Zn1 O2B Zn4 N1B -168.7(2) . . . . ? C20B O3B Zn4 O2B -139.6(4) . . . . ? Zn5 O3B Zn4 O2B 69.1(2) . . . . ? C20B O3B Zn4 O2 115.1(4) . . . . ? Zn5 O3B Zn4 O2 -36.2(2) . . . . ? C20B O3B Zn4 N2B 9.6(4) . . . . ? Zn5 O3B Zn4 N2B -141.7(2) . . . . ? C20B O3B Zn4 N1B -29.7(8) . . . . ? Zn5 O3B Zn4 N1B 178.9(5) . . . . ? C14B N2B Zn4 O2B 88.0(6) . . . . ? C13B N2B Zn4 O2B -88.4(5) . . . . ? C14B N2B Zn4 O3B -14.6(5) . . . . ? C13B N2B Zn4 O3B 169.0(4) . . . . ? C14B N2B Zn4 O2 -110.8(5) . . . . ? C13B N2B Zn4 O2 72.8(4) . . . . ? C14B N2B Zn4 N1B 154.5(5) . . . . ? C13B N2B Zn4 N1B -21.9(4) . . . . ? C7B N1B Zn4 O2B -0.2(6) . . . . ? C8B N1B Zn4 O2B 173.7(4) . . . . ? C7B N1B Zn4 O3B -111.2(7) . . . . ? C8B N1B Zn4 O3B 62.7(8) . . . . ? C7B N1B Zn4 O2 104.1(6) . . . . ? C8B N1B Zn4 O2 -82.0(4) . . . . ? C7B N1B Zn4 N2B -151.6(6) . . . . ? C8B N1B Zn4 N2B 22.3(4) . . . . ? C1A O1A Zn5 O4D 99.4(3) . . . . ? Zn1 O1A Zn5 O4D -114.2(2) . . . . ? C1A O1A Zn5 O4B -94.2(3) . . . . ? Zn1 O1A Zn5 O4B 52.2(2) . . . . ? C1A O1A Zn5 O3D 13.5(4) . . . . ? Zn1 O1A Zn5 O3D 159.95(19) . . . . ? C1A O1A Zn5 O3B -173.6(3) . . . . ? Zn1 O1A Zn5 O3B -27.2(2) . . . . ? C19D O4D Zn5 O1A -94.5(4) . . . . ? C19D O4D Zn5 O4B 99.8(4) . . . . ? C19D O4D Zn5 O3D 5.9(4) . . . . ? C19D O4D Zn5 O3B 173.9(4) . . . . ? C19B O4B Zn5 O1A -115.0(3) . . . . ? Zn7 O4B Zn5 O1A 44.1(3) . . . . ? C19B O4B Zn5 O4D 49.8(3) . . . . ? Zn7 O4B Zn5 O4D -151.09(19) . . . . ? C19B O4B Zn5 O3D 134.7(3) . . . . ? Zn7 O4B Zn5 O3D -66.3(2) . . . . ? C19B O4B Zn5 O3B -27.7(3) . . . . ? Zn7 O4B Zn5 O3B 131.4(2) . . . . ? C20D O3D Zn5 O1A 105.5(3) . . . . ? Zn8 O3D Zn5 O1A -69.0(2) . . . . ? C20D O3D Zn5 O4D -6.6(4) . . . . ? Zn8 O3D Zn5 O4D 178.8(2) . . . . ? C20D O3D Zn5 O4B -130.5(3) . . . . ? Zn8 O3D Zn5 O4B 55.0(2) . . . . ? C20D O3D Zn5 O3B -50.3(6) . . . . ? Zn8 O3D Zn5 O3B 135.2(4) . . . . ? C20B O3B Zn5 O1A 149.1(3) . . . . ? Zn4 O3B Zn5 O1A -54.2(2) . . . . ? C20B O3B Zn5 O4D -97.6(3) . . . . ? Zn4 O3B Zn5 O4D 59.2(2) . . . . ? C20B O3B Zn5 O4B 28.6(3) . . . . ? Zn4 O3B Zn5 O4B -174.6(2) . . . . ? C20B O3B Zn5 O3D -54.5(6) . . . . ? Zn4 O3B Zn5 O3D 102.3(5) . . . . ? C6C O2C Zn6 O3C 176.6(4) . . . . ? Zn7 O2C Zn6 O3C 4.2(2) . . . . ? C6C O2C Zn6 O3 -88.8(5) . . . . ? Zn7 O2C Zn6 O3 98.8(2) . . . . ? C6C O2C Zn6 N2C 72.5(6) . . . . ? Zn7 O2C Zn6 N2C -99.9(3) . . . . ? C6C O2C Zn6 N1C 8.2(5) . . . . ? Zn7 O2C Zn6 N1C -164.2(2) . . . . ? C20C O3C Zn6 O2C -150.3(4) . . . . ? Zn3 O3C Zn6 O2C 62.6(2) . . . . ? C20C O3C Zn6 O3 106.8(4) . . . . ? Zn3 O3C Zn6 O3 -40.3(2) . . . . ? C20C O3C Zn6 N2C 0.8(4) . . . . ? Zn3 O3C Zn6 N2C -146.3(2) . . . . ? C20C O3C Zn6 N1C -34.8(10) . . . . ? Zn3 O3C Zn6 N1C 178.1(9) . . . . ? C14C N2C Zn6 O2C 105.0(5) . . . . ? C13C N2C Zn6 O2C -76.8(5) . . . . ? C14C N2C Zn6 O3C -0.7(5) . . . . ? C13C N2C Zn6 O3C 177.4(4) . . . . ? C14C N2C Zn6 O3 -94.0(5) . . . . ? C13C N2C Zn6 O3 84.1(4) . . . . ? C14C N2C Zn6 N1C 171.6(5) . . . . ? C13C N2C Zn6 N1C -10.2(4) . . . . ? C7C N1C Zn6 O2C -11.4(6) . . . . ? C8C N1C Zn6 O2C 166.0(5) . . . . ? C7C N1C Zn6 O3C -127.8(8) . . . . ? C8C N1C Zn6 O3C 49.7(11) . . . . ? C7C N1C Zn6 O3 90.9(6) . . . . ? C8C N1C Zn6 O3 -91.6(5) . . . . ? C7C N1C Zn6 N2C -164.2(7) . . . . ? C8C N1C Zn6 N2C 13.2(5) . . . . ? C19B O4B Zn7 O1D 94.5(4) . . . . ? Zn5 O4B Zn7 O1D -61.6(2) . . . . ? C19B O4B Zn7 O1C -98.5(4) . . . . ? Zn5 O4B Zn7 O1C 105.4(2) . . . . ? C19B O4B Zn7 O2C -11.5(4) . . . . ? Zn5 O4B Zn7 O2C -167.55(18) . . . . ? C19B O4B Zn7 O2D 174.8(4) . . . . ? Zn5 O4B Zn7 O2D 18.7(2) . . . . ? C1D O1D Zn7 O4B 119.0(3) . . . . ? Zn3 O1D Zn7 O4B -38.7(3) . . . . ? C1D O1D Zn7 O1C -47.8(3) . . . . ? Zn3 O1D Zn7 O1C 154.51(18) . . . . ? C1D O1D Zn7 O2C -130.1(3) . . . . ? Zn3 O1D Zn7 O2C 72.2(2) . . . . ? C1D O1D Zn7 O2D 28.7(3) . . . . ? Zn3 O1D Zn7 O2D -129.0(2) . . . . ? C1C O1C Zn7 O4B 95.2(4) . . . . ? C1C O1C Zn7 O1D -98.2(4) . . . . ? C1C O1C Zn7 O2C -6.7(4) . . . . ? C1C O1C Zn7 O2D -171.6(4) . . . . ? C6C O2C Zn7 O4B -111.6(4) . . . . ? Zn6 O2C Zn7 O4B 62.0(2) . . . . ? C6C O2C Zn7 O1D 126.8(4) . . . . ? Zn6 O2C Zn7 O1D -59.5(2) . . . . ? C6C O2C Zn7 O1C 6.2(4) . . . . ? Zn6 O2C Zn7 O1C 179.8(2) . . . . ? C6C O2C Zn7 O2D 51.2(6) . . . . ? Zn6 O2C Zn7 O2D -135.1(3) . . . . ? C6D O2D Zn7 O4B -147.8(3) . . . . ? Zn8 O2D Zn7 O4B 57.2(2) . . . . ? C6D O2D Zn7 O1D -30.1(3) . . . . ? Zn8 O2D Zn7 O1D 174.9(2) . . . . ? C6D O2D Zn7 O1C 93.3(3) . . . . ? Zn8 O2D Zn7 O1C -61.7(2) . . . . ? C6D O2D Zn7 O2C 48.8(5) . . . . ? Zn8 O2D Zn7 O2C -106.2(4) . . . . ? C6D O2D Zn8 O3D 147.4(4) . . . . ? Zn7 O2D Zn8 O3D -63.5(2) . . . . ? C6D O2D Zn8 N2D 32.4(9) . . . . ? Zn7 O2D Zn8 N2D -178.5(7) . . . . ? C6D O2D Zn8 O4 -116.5(4) . . . . ? Zn7 O2D Zn8 O4 32.6(2) . . . . ? C6D O2D Zn8 N1D -3.1(4) . . . . ? Zn7 O2D Zn8 N1D 146.0(2) . . . . ? C20D O3D Zn8 O2D -175.1(4) . . . . ? Zn5 O3D Zn8 O2D -1.6(2) . . . . ? C20D O3D Zn8 N2D -8.2(4) . . . . ? Zn5 O3D Zn8 N2D 165.3(2) . . . . ? C20D O3D Zn8 O4 90.2(4) . . . . ? Zn5 O3D Zn8 O4 -96.4(2) . . . . ? C20D O3D Zn8 N1D -72.6(5) . . . . ? Zn5 O3D Zn8 N1D 100.9(3) . . . . ? C14D N2D Zn8 O2D 127.5(7) . . . . ? C13D N2D Zn8 O2D -52.6(9) . . . . ? C14D N2D Zn8 O3D 11.5(5) . . . . ? C13D N2D Zn8 O3D -168.6(4) . . . . ? C14D N2D Zn8 O4 -83.9(5) . . . . ? C13D N2D Zn8 O4 96.0(4) . . . . ? C14D N2D Zn8 N1D 163.8(5) . . . . ? C13D N2D Zn8 N1D -16.3(4) . . . . ? C7D N1D Zn8 O2D 3.4(5) . . . . ? C8D N1D Zn8 O2D -175.5(4) . . . . ? C7D N1D Zn8 O3D -101.1(5) . . . . ? C8D N1D Zn8 O3D 80.0(5) . . . . ? C7D N1D Zn8 N2D -168.0(5) . . . . ? C8D N1D Zn8 N2D 13.0(4) . . . . ? C7D N1D Zn8 O4 97.6(5) . . . . ? C8D N1D Zn8 O4 -81.3(4) . . . . ? O3A Zn2 O1 C1 -89.7(10) . . . . ? O2A Zn2 O1 C1 170.6(10) . . . . ? N1A Zn2 O1 C1 80.9(10) . . . . ? N2A Zn2 O1 C1 1.2(10) . . . . ? O3A Zn2 O1 C1' -121(3) . . . . ? O2A Zn2 O1 C1' 140(3) . . . . ? N1A Zn2 O1 C1' 50(3) . . . . ? N2A Zn2 O1 C1' -30(3) . . . . ? O2B Zn4 O2 C2 17.3(7) . . . . ? O3B Zn4 O2 C2 116.6(6) . . . . ? N2B Zn4 O2 C2 -152.7(6) . . . . ? N1B Zn4 O2 C2 -73.2(7) . . . . ? O2C Zn6 O3 C3 97.5(6) . . . . ? O3C Zn6 O3 C3 -164.4(6) . . . . ? N2C Zn6 O3 C3 -72.9(6) . . . . ? N1C Zn6 O3 C3 7.6(6) . . . . ? O2D Zn8 O4 C4 -107.4(4) . . . . ? O3D Zn8 O4 C4 -9.4(4) . . . . ? N2D Zn8 O4 C4 80.1(4) . . . . ? N1D Zn8 O4 C4 161.2(4) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.47 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.344 _refine_diff_density_min -0.648 _refine_diff_density_rms 0.139 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 -0.004 3973 1677 ' ' 2 0.023 0.537 0.634 29 4 ' ' 3 0.333 0.667 0.608 3971 1677 ' ' 4 0.129 0.819 0.967 29 5 ' ' 5 0.153 0.357 0.700 29 5 ' ' 6 0.181 0.310 -0.033 29 4 ' ' 7 0.204 0.847 0.699 29 5 ' ' 8 0.310 0.129 0.033 29 6 ' ' 9 0.357 0.204 0.300 29 4 ' ' 10 0.667 0.333 0.275 3971 1677 ' ' 11 0.463 0.486 0.634 29 5 ' ' 12 0.486 0.023 0.366 29 5 ' ' 13 0.514 0.977 0.634 29 4 ' ' 14 0.537 0.514 0.366 29 5 ' ' 15 0.643 0.796 0.699 29 6 ' ' 16 0.690 0.871 -0.033 29 4 ' ' 17 0.796 0.153 0.300 29 5 ' ' 18 0.819 0.690 0.033 29 5 ' ' 19 0.847 0.643 0.300 29 4 ' ' 20 0.871 0.181 0.033 29 5 ' ' 21 0.977 0.463 0.366 29 6 ' ' _platon_squeeze_details ; ;