# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Mike Ward' 'Stephen P. Argent' 'J. Jeffery' 'T. Riis-Johannessen' _publ_contact_author_name 'Prof Mike Ward' _publ_contact_author_address ; Department of Chemistry University of Sheffield Dainton Building Sheffield S3 7HF UNITED KINGDOM ; _publ_contact_author_email M.D.WARD@SHEFFIELD.AC.UK _publ_requested_journal 'Chemical Communications' _publ_section_title ; Diastereoselective formation and optical activity of an M4L6 cage complex ; #======================================================= data_steve _database_code_depnum_ccdc_archive 'CCDC 277409' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C239 H262 B8 Cl22 F32 N36 O0 Zn4' _chemical_formula_weight 5374.71 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 32.3394(5) _cell_length_b 22.8698(4) _cell_length_c 22.8658(6) _cell_angle_alpha 90.00 _cell_angle_beta 134.9860(10) _cell_angle_gamma 90.00 _cell_volume 11961.1(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 17026 _cell_measurement_theta_min 5.464 _cell_measurement_theta_max 139.825 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.492 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5540 _exptl_absorpt_coefficient_mu 3.454 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.314009 _exptl_absorpt_correction_T_max 0.834514 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source '4.8 kW rotating anode' _diffrn_radiation_monochromator 'Osmic ConFocal MaxFlux mirror optics' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'Frames, each covering 0.3 \% in \w' _diffrn_detector_area_resol_mean 5.6 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28351 _diffrn_reflns_av_R_equivalents 0.0302 _diffrn_reflns_av_sigmaI/netI 0.0508 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.73 _diffrn_reflns_theta_max 69.91 _reflns_number_total 16210 _reflns_number_gt 13741 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_reduction 'SHELXTL (Bruker, 2001)' _computing_structure_solution 'SHELXTL (Bruker, 2001)' _computing_structure_refinement 'SHELXTL (Bruker, 2001)' _computing_molecular_graphics 'SHELXTL (Bruker, 2001)' _computing_publication_material 'SHELXTL (Bruker, 2001)' _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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.04(3) _refine_ls_number_reflns 16210 _refine_ls_number_parameters 1513 _refine_ls_number_restraints 41 _refine_ls_R_factor_all 0.1171 _refine_ls_R_factor_gt 0.1096 _refine_ls_wR_factor_ref 0.2948 _refine_ls_wR_factor_gt 0.2841 _refine_ls_goodness_of_fit_ref 1.240 _refine_ls_restrained_S_all 1.244 _refine_ls_shift/su_max 0.050 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.15230(4) 0.65225(4) 0.00008(6) 0.0362(2) Uani 1 1 d . . . Zn2 Zn 0.15227(4) 0.34756(4) 0.30454(6) 0.0369(2) Uani 1 1 d . . . C101 C 0.2088(4) 0.6437(5) -0.1834(6) 0.056(2) Uani 1 1 d . . . H101 H 0.250(5) 0.648(5) -0.131(7) 0.067 Uiso 1 1 calc . . . C102 C 0.1937(4) 0.5917(5) -0.2400(6) 0.057(2) Uani 1 1 d . . . C103 C 0.1745(4) 0.5342(5) -0.2322(7) 0.066(3) Uani 1 1 d . . . H105 H 0.1517 0.5418 -0.2206 0.099 Uiso 1 1 calc R . . H106 H 0.2084 0.5116 -0.1880 0.099 Uiso 1 1 calc R . . H107 H 0.1514 0.5128 -0.2831 0.099 Uiso 1 1 calc R . . C104 C 0.2450(5) 0.5808(6) -0.2309(8) 0.073(3) Uani 1 1 d . . . H102 H 0.2358 0.5485 -0.2653 0.110 Uiso 1 1 calc R . . H103 H 0.2796 0.5719 -0.1743 0.110 Uiso 1 1 calc R . . H104 H 0.2516 0.6151 -0.2475 0.110 Uiso 1 1 calc R . . C105 C 0.1865(5) 0.6837(5) -0.2551(7) 0.064(3) Uani 1 1 d . . . H31A H 0.2163 0.6948 -0.2534 0.077 Uiso 1 1 calc R . . H32B H 0.1646 0.7174 -0.2636 0.077 Uiso 1 1 calc R . . C106 C 0.1478(4) 0.6312(5) -0.3136(7) 0.063(3) Uani 1 1 d . . . H120 H 0.143(5) 0.627(6) -0.361(8) 0.075 Uiso 1 1 calc . . . C107 C 0.0897(4) 0.6310(5) -0.3353(6) 0.057(2) Uani 1 1 d . . . H118 H 0.0634 0.6609 -0.3762 0.069 Uiso 1 1 calc R . . H119 H 0.0704 0.5934 -0.3585 0.069 Uiso 1 1 calc R . . N111 N 0.1353(2) 0.6561(3) -0.1079(4) 0.0388(14) Uani 1 1 d . . . C112 C 0.0782(3) 0.6547(4) -0.1828(5) 0.0398(17) Uani 1 1 d . . . C113 C 0.0629(3) 0.6465(4) -0.2549(5) 0.047(2) Uani 1 1 d . . . H9 H 0.0236 0.6435 -0.3041 0.056 Uiso 1 1 calc R . . C114 C 0.1038(4) 0.6428(4) -0.2562(6) 0.049(2) Uani 1 1 d . . . C115 C 0.1641(3) 0.6476(4) -0.1797(5) 0.0434(18) Uani 1 1 d . . . C116 C 0.1767(3) 0.6522(4) -0.1097(5) 0.0425(18) Uani 1 1 d . . . H10 H 0.2158 0.6527 -0.0596 0.051 Uiso 1 1 calc R . . N121 N 0.0537(2) 0.6566(3) -0.1045(4) 0.0362(13) Uani 1 1 d . . . C122 C 0.0362(3) 0.6599(4) -0.1770(5) 0.0360(16) Uani 1 1 d . . . C123 C -0.0251(3) 0.6699(4) -0.2415(6) 0.047(2) Uani 1 1 d . . . H109 H -0.0482 0.6733 -0.2979 0.057 Uiso 1 1 calc R . . C124 C -0.0424(4) 0.6734(4) -0.2019(6) 0.052(2) Uani 1 1 d . . . H13 H -0.0803 0.6807 -0.2268 0.062 Uiso 1 1 calc R . . N125 N 0.0055(3) 0.6642(3) -0.1188(4) 0.0396(15) Uani 1 1 d . . . C126 C 0.0066(3) 0.6614(3) -0.0553(5) 0.0413(17) Uani 1 1 d . . . H34A H 0.0421 0.6417 -0.0078 0.050 Uiso 1 1 calc R . . H35B H -0.0261 0.6377 -0.0750 0.050 Uiso 1 1 calc R . . C131 C 0.0036(3) 0.7198(3) -0.0275(6) 0.0421(17) Uani 1 1 d . . . C132 C 0.0046(4) 0.7729(4) -0.0567(6) 0.051(2) Uani 1 1 d . . . H45 H 0.0079 0.7735 -0.0939 0.061 Uiso 1 1 calc R . . C133 C 0.0007(5) 0.8240(4) -0.0297(8) 0.065(2) Uani 1 1 d . . . H100 H -0.0012 0.8593 -0.0516 0.078 Uiso 1 1 calc R . . C201 C 0.3924(4) 0.7092(5) 0.2483(6) 0.052(2) Uani 1 1 d . . . H23 H 0.381(5) 0.750(5) 0.233(7) 0.063 Uiso 1 1 calc . . . C202 C 0.4338(4) 0.6926(5) 0.3419(6) 0.055(2) Uani 1 1 d . . . C203 C 0.4068(5) 0.6751(5) 0.3722(7) 0.063(3) Uani 1 1 d . . . H61A H 0.3724 0.6522 0.3307 0.094 Uiso 1 1 calc R . . H62B H 0.3964 0.7096 0.3834 0.094 Uiso 1 1 calc R . . H63C H 0.4343 0.6525 0.4220 0.094 Uiso 1 1 calc R . . C204 C 0.4766(5) 0.7437(6) 0.3958(7) 0.076(4) Uani 1 1 d . . . H91A H 0.4551 0.7776 0.3865 0.114 Uiso 1 1 calc R . . H92B H 0.4974 0.7524 0.3812 0.114 Uiso 1 1 calc R . . H93C H 0.5039 0.7328 0.4530 0.114 Uiso 1 1 calc R . . C205 C 0.4430(5) 0.6859(6) 0.2586(8) 0.073(3) Uani 1 1 d . . . H54A H 0.4298 0.6638 0.2117 0.087 Uiso 1 1 calc R . . H55B H 0.4717 0.7152 0.2765 0.087 Uiso 1 1 calc R . . C206 C 0.4606(4) 0.6480(6) 0.3290(6) 0.067(3) Uani 1 1 d . . . H20 H 0.503(6) 0.643(6) 0.376(8) 0.081 Uiso 1 1 calc . . . C207 C 0.4250(4) 0.5902(5) 0.2934(6) 0.060(3) Uani 1 1 d . . . H27A H 0.4395 0.5644 0.2773 0.072 Uiso 1 1 calc R . . H28B H 0.4293 0.5706 0.3350 0.072 Uiso 1 1 calc R . . N211 N 0.2435(3) 0.6349(3) 0.0876(4) 0.0399(15) Uani 1 1 d . . . C212 C 0.2593(3) 0.5786(4) 0.1044(5) 0.0378(17) Uani 1 1 d . . . C213 C 0.3174(3) 0.5609(4) 0.1713(6) 0.048(2) Uani 1 1 d . . . H5 H 0.3270 0.5215 0.1844 0.058 Uiso 1 1 calc R . . C214 C 0.3607(4) 0.6046(4) 0.2181(6) 0.050(2) Uani 1 1 d . . . C215 C 0.3441(3) 0.6635(4) 0.1963(5) 0.047(2) Uani 1 1 d . . . C216 C 0.2862(3) 0.6766(4) 0.1346(5) 0.0418(18) Uani 1 1 d . . . H17 H 0.2751 0.7157 0.1238 0.050 Uiso 1 1 calc R . . N221 N 0.1575(3) 0.5544(3) 0.0003(4) 0.0375(15) Uani 1 1 d . . . C222 C 0.2130(3) 0.5353(4) 0.0528(5) 0.0381(17) Uani 1 1 d . . . C223 C 0.2158(4) 0.4751(4) 0.0455(6) 0.049(2) Uani 1 1 d . . . H94 H 0.2492 0.4523 0.0750 0.059 Uiso 1 1 calc R . . C224 C 0.1599(4) 0.4571(4) -0.0132(6) 0.053(2) Uani 1 1 d . . . H6 H 0.1475 0.4190 -0.0323 0.063 Uiso 1 1 calc R . . N225 N 0.1241(3) 0.5049(3) -0.0403(4) 0.0378(14) Uani 1 1 d . . . C226 C 0.0610(3) 0.5065(4) -0.1009(5) 0.0404(17) Uani 1 1 d . . . H36A H 0.0493 0.5426 -0.0936 0.049 Uiso 1 1 calc R . . H37B H 0.0477 0.4744 -0.0899 0.049 Uiso 1 1 calc R . . C231 C 0.0305(3) 0.5028(4) -0.1895(5) 0.0440(18) Uani 1 1 d . . . C232 C 0.0604(4) 0.5043(5) -0.2128(6) 0.052(2) Uani 1 1 d . . . H33 H 0.1009 0.5069 -0.1727 0.063 Uiso 1 1 calc R . . C233 C 0.0300(4) 0.5022(6) -0.2942(6) 0.067(3) Uani 1 1 d . . . H59 H 0.0501 0.5029 -0.3094 0.081 Uiso 1 1 calc R . . C301 C 0.1448(4) 0.8919(4) -0.0642(7) 0.057(2) Uani 1 1 d . . . H73 H 0.149(5) 0.881(5) -0.101(8) 0.068 Uiso 1 1 calc . . . C302 C 0.0925(4) 0.9335(4) -0.1000(7) 0.058(2) Uani 1 1 d . . . C303 C 0.0812(5) 0.9752(5) -0.1634(8) 0.076(3) Uani 1 1 d . . . H85A H 0.1135 1.0018 -0.1350 0.114 Uiso 1 1 calc R . . H86B H 0.0459 0.9969 -0.1917 0.114 Uiso 1 1 calc R . . H87C H 0.0772 0.9528 -0.2027 0.114 Uiso 1 1 calc R . . C304 C 0.0348(4) 0.9065(5) -0.1407(6) 0.059(2) Uani 1 1 d . . . H77A H 0.0417 0.8711 -0.1125 0.088 Uiso 1 1 calc R . . H78B H 0.0127 0.8979 -0.1975 0.088 Uiso 1 1 calc R . . H79C H 0.0133 0.9335 -0.1382 0.088 Uiso 1 1 calc R . . C305 C 0.1846(5) 0.9419(5) -0.0013(8) 0.064(3) Uani 1 1 d . . . H64A H 0.1959 0.9702 -0.0195 0.077 Uiso 1 1 calc R . . H65B H 0.2181 0.9285 0.0545 0.077 Uiso 1 1 calc R . . C306 C 0.1312(5) 0.9611(4) -0.0163(8) 0.062(3) Uani 1 1 d . . . H58 H 0.126(5) 1.003(6) -0.016(7) 0.074 Uiso 1 1 calc . . . C307 C 0.1324(5) 0.9254(4) 0.0428(7) 0.061(2) Uani 1 1 d . . . H83A H 0.1635 0.9398 0.0989 0.073 Uiso 1 1 calc R . . H84B H 0.0956 0.9300 0.0265 0.073 Uiso 1 1 calc R . . N311 N 0.1564(3) 0.7436(3) 0.0206(4) 0.0383(14) Uani 1 1 d . . . C312 C 0.1551(3) 0.7599(4) 0.0775(5) 0.0384(17) Uani 1 1 d . . . C313 C 0.1469(4) 0.8185(4) 0.0845(6) 0.0447(19) Uani 1 1 d . . . H2 H 0.1443 0.8288 0.1212 0.054 Uiso 1 1 calc R . . C314 C 0.1428(4) 0.8602(4) 0.0391(6) 0.049(2) Uani 1 1 d . . . C315 C 0.1480(3) 0.8439(4) -0.0162(6) 0.0457(19) Uani 1 1 d . . . C316 C 0.1521(3) 0.7858(4) -0.0254(5) 0.0419(18) Uani 1 1 d . . . H14 H 0.1519 0.7746 -0.0647 0.050 Uiso 1 1 calc R . . N321 N 0.1566(2) 0.6569(3) 0.1034(4) 0.0361(13) Uani 1 1 d . . . C322 C 0.1589(3) 0.7127(4) 0.1233(5) 0.0401(18) Uani 1 1 d . . . C323 C 0.1700(4) 0.7156(5) 0.1954(6) 0.049(2) Uani 1 1 d . . . H75 H 0.1742 0.7489 0.2225 0.059 Uiso 1 1 calc R . . C324 C 0.1731(3) 0.6594(5) 0.2156(5) 0.049(2) Uani 1 1 d . . . H4 H 0.1800 0.6465 0.2604 0.058 Uiso 1 1 calc R . . N325 N 0.1647(3) 0.6242(3) 0.1595(4) 0.0392(15) Uani 1 1 d . . . C326 C 0.1620(3) 0.5611(4) 0.1554(5) 0.0402(18) Uani 1 1 d . . . H21A H 0.1425 0.5494 0.1001 0.048 Uiso 1 1 calc R . . H22B H 0.1380 0.5480 0.1638 0.048 Uiso 1 1 calc R . . C331 C 0.2197(3) 0.5301(4) 0.2162(5) 0.0403(18) Uani 1 1 d . . . C332 C 0.2720(4) 0.5610(4) 0.2679(6) 0.051(2) Uani 1 1 d . . . H69 H 0.2722 0.6016 0.2664 0.061 Uiso 1 1 calc R . . C333 C 0.3235(4) 0.5298(5) 0.3214(6) 0.061(3) Uani 1 1 d . . . H44 H 0.3588 0.5500 0.3556 0.073 Uiso 1 1 calc R . . C334 C 0.3243(4) 0.4703(5) 0.3258(7) 0.062(3) Uani 1 1 d . . . H49 H 0.3598 0.4505 0.3614 0.074 Uiso 1 1 calc R . . C335 C 0.2726(3) 0.4391(4) 0.2777(6) 0.049(2) Uani 1 1 d . . . H26 H 0.2729 0.3986 0.2818 0.058 Uiso 1 1 calc R . . C336 C 0.2196(3) 0.4700(4) 0.2226(5) 0.0415(18) Uani 1 1 d . . . N341 N 0.1567(2) 0.3427(3) 0.2109(4) 0.0364(13) Uani 1 1 d . . . C342 C 0.1602(3) 0.2862(4) 0.1961(5) 0.0404(17) Uani 1 1 d . . . C343 C 0.1700(4) 0.2839(4) 0.1456(6) 0.0464(19) Uani 1 1 d . . . H111 H 0.1734 0.2505 0.1262 0.056 Uiso 1 1 calc R . . C344 C 0.1733(3) 0.3402(4) 0.1305(6) 0.047(2) Uani 1 1 d . . . H11 H 0.1803 0.3527 0.0994 0.057 Uiso 1 1 calc R . . N345 N 0.1645(3) 0.3752(3) 0.1701(4) 0.0394(15) Uani 1 1 d . . . C346 C 0.1616(3) 0.4385(4) 0.1681(5) 0.0395(18) Uani 1 1 d . . . H24A H 0.1420 0.4505 0.1842 0.047 Uiso 1 1 calc R . . H25B H 0.1375 0.4512 0.1115 0.047 Uiso 1 1 calc R . . N351 N 0.1557(3) 0.2566(3) 0.2904(4) 0.0400(15) Uani 1 1 d . . . C352 C 0.1547(3) 0.2396(4) 0.2338(5) 0.0406(18) Uani 1 1 d . . . C353 C 0.1475(4) 0.1815(4) 0.2103(6) 0.049(2) Uani 1 1 d . . . H1 H 0.1464 0.1716 0.1697 0.058 Uiso 1 1 calc R . . C354 C 0.1420(4) 0.1391(4) 0.2457(7) 0.052(2) Uani 1 1 d . . . C355 C 0.1482(4) 0.1557(5) 0.3127(6) 0.048(2) Uani 1 1 d . . . C356 C 0.1516(4) 0.2140(4) 0.3275(6) 0.0435(18) Uani 1 1 d . . . H15 H 0.1510 0.2256 0.3660 0.052 Uiso 1 1 calc R . . C361 C 0.1447(4) 0.1082(4) 0.3540(7) 0.056(2) Uani 1 1 d . . . H18 H 0.149(5) 0.120(5) 0.399(8) 0.067 Uiso 1 1 calc . . . C362 C 0.0917(4) 0.0656(4) 0.2845(7) 0.056(2) Uani 1 1 d . . . C363 C 0.0344(5) 0.0932(6) 0.2094(7) 0.071(3) Uani 1 1 d . . . H70A H 0.0420 0.1281 0.1949 0.106 Uiso 1 1 calc R . . H71B H 0.0123 0.1029 0.2215 0.106 Uiso 1 1 calc R . . H72C H 0.0126 0.0662 0.1640 0.106 Uiso 1 1 calc R . . C364 C 0.0810(5) 0.0234(5) 0.3268(8) 0.074(3) Uani 1 1 d . . . H80A H 0.0584 0.0433 0.3335 0.111 Uiso 1 1 calc R . . H81B H 0.1179 0.0118 0.3800 0.111 Uiso 1 1 calc R . . H82C H 0.0601 -0.0105 0.2928 0.111 Uiso 1 1 calc R . . C365 C 0.1847(5) 0.0581(6) 0.3713(8) 0.074(3) Uani 1 1 d . . . H39A H 0.1956 0.0298 0.4118 0.089 Uiso 1 1 calc R . . H40B H 0.2186 0.0714 0.3834 0.089 Uiso 1 1 calc R . . C366 C 0.1322(5) 0.0386(5) 0.2794(8) 0.067(3) Uani 1 1 d . . . H76 H 0.128(5) -0.004(7) 0.270(8) 0.081 Uiso 1 1 calc . . . C367 C 0.1309(5) 0.0749(4) 0.2209(7) 0.062(2) Uani 1 1 d . . . H97C H 0.1606 0.0606 0.2240 0.074 Uiso 1 1 calc R . . H98D H 0.0931 0.0706 0.1643 0.074 Uiso 1 1 calc R . . C401 C 0.2095(4) 0.3548(5) 0.6007(6) 0.054(2) Uani 1 1 d . . . H53 H 0.251(5) 0.350(5) 0.630(7) 0.065 Uiso 1 1 calc . . . C402 C 0.1925(4) 0.4078(5) 0.6259(6) 0.058(2) Uani 1 1 d . . . C403 C 0.1744(4) 0.4645(5) 0.5806(6) 0.063(3) Uani 1 1 d . . . H66A H 0.1484 0.4569 0.5225 0.095 Uiso 1 1 calc R . . H67B H 0.2084 0.4848 0.6006 0.095 Uiso 1 1 calc R . . H68C H 0.1548 0.4881 0.5896 0.095 Uiso 1 1 calc R . . C404 C 0.2443(5) 0.4178(6) 0.7206(7) 0.070(3) Uani 1 1 d . . . H88A H 0.2782 0.4298 0.7328 0.105 Uiso 1 1 calc R . . H89B H 0.2527 0.3821 0.7493 0.105 Uiso 1 1 calc R . . H90C H 0.2341 0.4476 0.7380 0.105 Uiso 1 1 calc R . . C405 C 0.1849(5) 0.3138(6) 0.6276(7) 0.070(3) Uani 1 1 d . . . H47A H 0.1618 0.2807 0.5912 0.084 Uiso 1 1 calc R . . H48B H 0.2138 0.3022 0.6853 0.084 Uiso 1 1 calc R . . C406 C 0.1479(5) 0.3699(6) 0.6079(7) 0.069(3) Uani 1 1 d . . . H43 H 0.143(6) 0.375(6) 0.645(9) 0.083 Uiso 1 1 calc . . . C407 C 0.0898(5) 0.3685(6) 0.5146(7) 0.064(3) Uani 1 1 d . . . H95A H 0.0646 0.3377 0.5043 0.077 Uiso 1 1 calc R . . H96B H 0.0695 0.4055 0.4984 0.077 Uiso 1 1 calc R . . N411 N 0.1354(3) 0.3437(3) 0.3784(4) 0.0392(14) Uani 1 1 d . . . C412 C 0.0780(3) 0.3452(3) 0.3380(5) 0.0346(15) Uani 1 1 d . . . C413 C 0.0619(3) 0.3536(4) 0.3793(5) 0.0439(18) Uani 1 1 d . . . H8 H 0.0225 0.3568 0.3496 0.053 Uiso 1 1 calc R . . C414 C 0.1040(4) 0.3573(4) 0.4646(6) 0.047(2) Uani 1 1 d . . . C415 C 0.1646(4) 0.3520(5) 0.5093(6) 0.0478(19) Uani 1 1 d . . . C416 C 0.1768(3) 0.3478(4) 0.4627(5) 0.0448(19) Uani 1 1 d . . . H99 H 0.2158 0.3478 0.4904 0.054 Uiso 1 1 calc R . . N421 N 0.0545(3) 0.3435(3) 0.2119(4) 0.0404(15) Uani 1 1 d . . . C422 C 0.0356(3) 0.3395(3) 0.2493(5) 0.0390(17) Uani 1 1 d . . . C423 C -0.0254(3) 0.3300(4) 0.1900(6) 0.046(2) Uani 1 1 d . . . H46 H -0.0488 0.3274 0.1996 0.055 Uiso 1 1 calc R . . C424 C -0.0424(4) 0.3255(4) 0.1173(6) 0.049(2) Uani 1 1 d . . . H12 H -0.0801 0.3172 0.0669 0.059 Uiso 1 1 calc R . . N425 N 0.0052(3) 0.3352(3) 0.1294(4) 0.0398(15) Uani 1 1 d . . . C426 C 0.0062(4) 0.3378(4) 0.0669(5) 0.0430(18) Uani 1 1 d . . . H56A H 0.0417 0.3576 0.0903 0.052 Uiso 1 1 calc R . . H57B H -0.0265 0.3615 0.0211 0.052 Uiso 1 1 calc R . . C431 C 0.0033(3) 0.2798(4) 0.0333(5) 0.0416(17) Uani 1 1 d . . . C432 C 0.0046(4) 0.2273(4) 0.0650(6) 0.054(2) Uani 1 1 d . . . H60 H 0.0075 0.2267 0.1084 0.065 Uiso 1 1 calc R . . C433 C 0.0016(5) 0.1767(4) 0.0311(6) 0.062(3) Uani 1 1 d . . . H108 H 0.0019 0.1412 0.0512 0.074 Uiso 1 1 calc R . . C501 C 0.3922(4) 0.2913(5) 0.5367(6) 0.056(2) Uani 1 1 d . . . H110 H 0.381(5) 0.250(6) 0.530(7) 0.067 Uiso 1 1 calc . . . C502 C 0.4341(4) 0.3069(5) 0.5258(7) 0.061(3) Uani 1 1 d . . . C503 C 0.4052(5) 0.3240(5) 0.4391(8) 0.065(3) Uani 1 1 d . . . H112 H 0.3728 0.3495 0.4142 0.098 Uiso 1 1 calc R . . H113 H 0.3914 0.2894 0.4059 0.098 Uiso 1 1 calc R . . H114 H 0.4331 0.3436 0.4426 0.098 Uiso 1 1 calc R . . C504 C 0.4768(5) 0.2540(6) 0.5584(8) 0.075(3) Uani 1 1 d . . . H115 H 0.4552 0.2212 0.5221 0.113 Uiso 1 1 calc R . . H116 H 0.4951 0.2437 0.6130 0.113 Uiso 1 1 calc R . . H117 H 0.5063 0.2649 0.5600 0.113 Uiso 1 1 calc R . . C505 C 0.4435(4) 0.3132(6) 0.6272(7) 0.068(3) Uani 1 1 d . . . H50A H 0.4312 0.3347 0.6493 0.081 Uiso 1 1 calc R . . H51B H 0.4718 0.2832 0.6654 0.081 Uiso 1 1 calc R . . C506 C 0.4614(4) 0.3522(6) 0.5928(7) 0.066(3) Uani 1 1 d . . . H19 H 0.504(6) 0.357(6) 0.630(8) 0.080 Uiso 1 1 calc . . . C507 C 0.4255(4) 0.4091(5) 0.5568(7) 0.062(3) Uani 1 1 d . . . H29A H 0.4406 0.4355 0.6015 0.075 Uiso 1 1 calc R . . H30B H 0.4291 0.4282 0.5227 0.075 Uiso 1 1 calc R . . N511 N 0.2433(3) 0.3646(3) 0.3994(5) 0.0415(16) Uani 1 1 d . . . C512 C 0.2610(3) 0.4211(4) 0.4162(5) 0.0375(17) Uani 1 1 d . . . C513 C 0.3186(4) 0.4385(4) 0.4656(6) 0.046(2) Uani 1 1 d . . . H7 H 0.3281 0.4779 0.4720 0.055 Uiso 1 1 calc R . . C514 C 0.3616(3) 0.3958(4) 0.5052(6) 0.048(2) Uani 1 1 d . . . C515 C 0.3442(4) 0.3351(4) 0.4922(6) 0.047(2) Uani 1 1 d . . . C516 C 0.2863(3) 0.3230(4) 0.4385(5) 0.0419(18) Uani 1 1 d . . . H16 H 0.2750 0.2840 0.4275 0.050 Uiso 1 1 calc R . . N521 N 0.1577(3) 0.4459(3) 0.3149(4) 0.0354(14) Uani 1 1 d . . . C522 C 0.2131(3) 0.4640(3) 0.3731(5) 0.0389(17) Uani 1 1 d . . . C523 C 0.2155(4) 0.5253(4) 0.3843(6) 0.0454(19) Uani 1 1 d . . . H52 H 0.2486 0.5487 0.4202 0.054 Uiso 1 1 calc R . . C524 C 0.1590(4) 0.5423(4) 0.3315(7) 0.053(2) Uani 1 1 d . . . H3 H 0.1460 0.5802 0.3251 0.063 Uiso 1 1 calc R . . N525 N 0.1243(3) 0.4943(3) 0.2891(4) 0.0367(14) Uani 1 1 d . . . C526 C 0.0614(3) 0.4932(4) 0.2228(5) 0.0408(18) Uani 1 1 d . . . H41A H 0.0494 0.4575 0.1914 0.049 Uiso 1 1 calc R . . H42B H 0.0485 0.5258 0.1860 0.049 Uiso 1 1 calc R . . C531 C 0.0311(3) 0.4967(4) 0.2503(5) 0.0420(18) Uani 1 1 d . . . C532 C 0.0610(4) 0.4947(4) 0.3334(6) 0.050(2) Uani 1 1 d . . . H38 H 0.1014 0.4905 0.3744 0.060 Uiso 1 1 calc R . . C533 C 0.0300(4) 0.4989(6) 0.3543(7) 0.065(3) Uani 1 1 d . . . H74 H 0.0500 0.4996 0.4097 0.078 Uiso 1 1 calc R . . B1 B 0.0000 1.0005(8) 0.0000 0.067(5) Uani 1 2 d S . . F1A F -0.0341(6) 1.0352(4) -0.0020(9) 0.149(4) Uani 1 1 d . . . F1B F 0.0341(6) 0.9634(5) 0.0654(8) 0.150(4) Uani 1 1 d . . . B2 B 1.0000 0.5000(9) 0.5000 0.063(4) Uani 1 2 d S . . F2A F 0.9684(5) 0.5323(7) 0.5047(7) 0.142(4) Uani 1 1 d . . . F2B F 1.0315(5) 0.4658(8) 0.5663(6) 0.157(5) Uani 1 1 d . . . B3 B 0.5000 0.0013(6) 1.0000 0.033(2) Uani 1 2 d S . . F3A F 0.46541(19) 0.0351(2) 0.9308(3) 0.0465(11) Uani 1 1 d . . . F3B F 0.46498(19) -0.0349(2) 0.9999(3) 0.0458(11) Uani 1 1 d . . . B4 B 0.0000 0.9985(10) 0.5000 0.071(5) Uani 1 2 d S . . F4A F -0.0361(4) 1.0311(6) 0.4979(8) 0.147(5) Uani 1 1 d . . . F4B F 0.0363(4) 0.9688(5) 0.5707(7) 0.137(4) Uani 1 1 d . . . B5A B 0.2182(8) 0.7011(9) 0.4160(12) 0.150 Uiso 0.50 1 d PD A 1 F5A F 0.2523(9) 0.6503(8) 0.4531(13) 0.166(10) Uiso 0.50 1 d PD A 1 F5B F 0.1608(7) 0.6825(9) 0.3551(11) 0.137(8) Uiso 0.50 1 d PD A 1 F5C F 0.2309(6) 0.7345(6) 0.4775(8) 0.084(4) Uiso 0.50 1 d PD A 1 F5D F 0.2312(8) 0.7342(8) 0.3798(11) 0.123(7) Uiso 0.50 1 d PD A 1 B5B B 0.2020(7) 0.7000(8) 0.4197(11) 0.071(7) Uiso 0.50 1 d PD B 2 F5E F 0.2446(6) 0.7413(7) 0.4660(10) 0.101(5) Uiso 0.50 1 d PD B 2 F5F F 0.1519(6) 0.7185(8) 0.3987(11) 0.114(6) Uiso 0.50 1 d PD B 2 F5G F 0.2250(9) 0.6491(8) 0.4700(13) 0.170(10) Uiso 0.50 1 d PD B 2 F5H F 0.1843(8) 0.6831(9) 0.3472(10) 0.124(7) Uiso 0.50 1 d PD B 2 B6A B 0.2058(6) 0.3013(7) 0.9915(10) 0.049(5) Uiso 0.50 1 d PD C 1 F6A F 0.2366(6) 0.2516(6) 1.0096(9) 0.085(4) Uiso 0.50 1 d PD C 1 F6B F 0.1582(8) 0.3029(11) 0.9041(9) 0.167(10) Uiso 0.50 1 d PD C 1 F6C F 0.2436(7) 0.3486(7) 1.0219(11) 0.119(6) Uiso 0.50 1 d PD C 1 F6D F 0.1808(7) 0.3034(9) 1.0213(11) 0.119(6) Uiso 0.50 1 d PD C 1 B6B B 0.1971(7) 0.2780(8) 0.9948(11) 0.072(7) Uiso 0.50 1 d PD D 2 F6E F 0.2412(5) 0.2741(8) 0.9983(10) 0.090(5) Uiso 0.50 1 d PD D 2 F6F F 0.2134(9) 0.2474(9) 1.0611(10) 0.138(8) Uiso 0.50 1 d PD D 2 F6G F 0.1848(7) 0.3344(6) 1.0017(11) 0.104(5) Uiso 0.50 1 d PD D 2 F6H F 0.1470(7) 0.2554(10) 0.9202(10) 0.150(9) Uiso 0.50 1 d PD D 2 C1 C 0.1624(11) 0.8309(12) 0.7969(16) 0.149(8) Uiso 1 1 d . . . H12E H 0.1950 0.8358 0.8562 0.179 Uiso 1 1 calc R . . H12F H 0.1764 0.8104 0.7765 0.179 Uiso 1 1 calc R . . Cl1A Cl 0.1364(4) 0.8968(4) 0.7514(5) 0.180(3) Uiso 1 1 d . . . Cl1B Cl 0.1085(2) 0.7903(2) 0.7762(3) 0.1109(13) Uiso 1 1 d . . . C2 C 0.1594(16) 0.3703(18) 0.823(2) 0.151(12) Uani 0.50 1 d P . . H11C H 0.1533 0.3443 0.8503 0.181 Uiso 0.50 1 calc PR . . H11D H 0.1780 0.4055 0.8564 0.181 Uiso 0.50 1 calc PR . . Cl2A Cl 0.1018(3) 0.3855(3) 0.7396(6) 0.109(3) Uani 0.50 1 d P . . Cl2B Cl 0.21006(17) 0.3328(2) 0.8178(3) 0.0559(11) Uani 0.50 1 d P . . C3 C 0.6653(13) 0.1319(15) 0.5040(19) 0.173(11) Uiso 1 1 d . . . H12A H 0.6610 0.1576 0.4662 0.208 Uiso 1 1 calc R . . H12B H 0.6848 0.0966 0.5103 0.208 Uiso 1 1 calc R . . Cl3A Cl 0.6024(4) 0.1152(4) 0.4647(5) 0.176(3) Uiso 1 1 d . . . Cl3B Cl 0.70972(19) 0.1669(2) 0.6011(3) 0.1089(12) Uiso 1 1 d . . . C4 C 0.3643(10) 0.6680(11) 0.0323(16) 0.140(8) Uiso 1 1 d . . . H12G H 0.3359 0.6988 -0.0022 0.169 Uiso 1 1 calc R . . H12H H 0.3981 0.6841 0.0861 0.169 Uiso 1 1 calc R . . Cl4A Cl 0.3845(3) 0.6370(4) -0.0132(5) 0.171(3) Uiso 1 1 d . . . Cl4B Cl 0.33253(19) 0.6078(2) 0.0424(3) 0.1092(12) Uiso 1 1 d . . . C5 C 0.3674(11) 0.3354(13) 0.6989(16) 0.156(9) Uiso 1 1 d . . . H12C H 0.3411 0.3025 0.6774 0.187 Uiso 1 1 calc R . . H12D H 0.4022 0.3219 0.7133 0.187 Uiso 1 1 calc R . . Cl5A Cl 0.33258(19) 0.3914(2) 0.6224(3) 0.1081(12) Uiso 1 1 d . . . Cl5B Cl 0.3856(3) 0.3623(4) 0.7822(5) 0.172(3) Uiso 1 1 d . . . C6 C 0.1625(12) 0.1652(13) 0.5303(18) 0.156(9) Uiso 1 1 d . . . H11A H 0.1955 0.1602 0.5371 0.187 Uiso 1 1 calc R . . H11B H 0.1763 0.1847 0.5791 0.187 Uiso 1 1 calc R . . Cl6A Cl 0.10809(19) 0.2095(2) 0.4411(3) 0.1060(12) Uiso 1 1 d . . . Cl6B Cl 0.1367(4) 0.1028(4) 0.5213(5) 0.174(3) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0322(4) 0.0365(5) 0.0367(5) 0.0004(4) 0.0232(3) 0.0004(4) Zn2 0.0336(4) 0.0366(5) 0.0383(5) 0.0005(4) 0.0246(4) -0.0001(4) C101 0.056(3) 0.076(6) 0.062(5) -0.007(5) 0.051(3) -0.006(4) C102 0.050(4) 0.069(6) 0.056(5) -0.011(5) 0.039(4) -0.003(4) C103 0.049(4) 0.077(7) 0.082(7) -0.016(6) 0.050(4) -0.005(5) C104 0.060(4) 0.082(7) 0.093(7) -0.031(6) 0.060(5) -0.019(5) C105 0.074(5) 0.061(6) 0.076(7) -0.005(5) 0.059(5) -0.012(5) C106 0.071(4) 0.085(7) 0.057(5) -0.006(5) 0.054(4) 0.000(5) C107 0.063(4) 0.074(6) 0.048(5) 0.001(5) 0.044(4) 0.009(5) N111 0.033(2) 0.042(3) 0.039(3) -0.001(3) 0.024(2) 0.002(3) C112 0.037(3) 0.036(4) 0.037(4) 0.001(4) 0.023(3) 0.002(3) C113 0.042(3) 0.051(5) 0.043(4) -0.007(4) 0.028(3) 0.003(4) C114 0.042(4) 0.060(6) 0.045(5) -0.001(4) 0.030(3) 0.003(4) C115 0.043(3) 0.049(5) 0.047(4) -0.002(4) 0.035(3) -0.003(4) C116 0.033(3) 0.045(4) 0.049(4) -0.001(4) 0.029(3) 0.004(3) N121 0.030(2) 0.041(3) 0.039(3) 0.001(3) 0.025(2) 0.002(3) C122 0.027(3) 0.039(4) 0.031(3) 0.002(3) 0.017(2) 0.005(3) C123 0.032(3) 0.045(5) 0.043(4) 0.002(4) 0.019(3) 0.003(3) C124 0.033(3) 0.052(5) 0.063(6) 0.003(4) 0.032(4) 0.006(4) N125 0.032(2) 0.040(4) 0.048(4) 0.000(3) 0.029(2) 0.000(3) C126 0.049(3) 0.031(4) 0.055(4) -0.008(3) 0.040(3) -0.008(3) C131 0.048(3) 0.029(4) 0.067(5) 0.004(4) 0.047(3) 0.002(3) C132 0.064(4) 0.045(5) 0.075(5) -0.007(4) 0.060(4) -0.009(4) C133 0.088(4) 0.038(4) 0.120(7) -0.002(5) 0.091(5) 0.000(4) C201 0.033(4) 0.061(6) 0.040(5) -0.006(4) 0.018(3) -0.017(4) C202 0.038(4) 0.054(5) 0.043(5) -0.006(4) 0.019(4) -0.010(4) C203 0.066(5) 0.059(6) 0.045(5) -0.015(5) 0.033(4) -0.026(5) C204 0.054(5) 0.074(7) 0.056(6) -0.010(6) 0.023(5) -0.031(6) C205 0.055(5) 0.081(8) 0.069(7) 0.002(6) 0.039(5) -0.013(5) C206 0.035(4) 0.085(8) 0.046(5) 0.002(6) 0.015(4) -0.011(5) C207 0.040(4) 0.066(6) 0.044(5) -0.018(5) 0.019(4) -0.005(4) N211 0.028(3) 0.040(4) 0.041(3) -0.004(3) 0.021(2) -0.003(3) C212 0.031(3) 0.044(4) 0.040(4) -0.005(3) 0.026(3) -0.002(3) C213 0.031(4) 0.050(5) 0.039(4) -0.001(4) 0.017(3) 0.002(3) C214 0.035(4) 0.051(5) 0.049(5) -0.012(4) 0.025(3) -0.003(4) C215 0.041(4) 0.054(6) 0.037(4) -0.007(4) 0.024(3) -0.013(4) C216 0.035(3) 0.042(4) 0.035(4) -0.007(4) 0.020(3) -0.009(3) N221 0.034(3) 0.036(3) 0.039(3) -0.006(3) 0.025(2) -0.008(3) C222 0.035(3) 0.034(4) 0.032(4) -0.001(3) 0.019(3) 0.003(3) C223 0.051(4) 0.046(5) 0.050(5) 0.007(4) 0.036(4) 0.008(4) C224 0.063(4) 0.042(5) 0.058(5) -0.018(4) 0.045(4) -0.013(4) N225 0.039(3) 0.033(3) 0.039(3) -0.004(3) 0.027(2) -0.006(3) C226 0.038(3) 0.048(4) 0.035(4) -0.007(4) 0.026(3) -0.010(3) C231 0.043(3) 0.048(4) 0.048(4) -0.016(4) 0.035(3) -0.020(3) C232 0.042(3) 0.071(6) 0.046(5) -0.010(4) 0.032(3) -0.021(4) C233 0.076(5) 0.095(8) 0.055(5) -0.038(5) 0.055(4) -0.046(5) C301 0.053(4) 0.037(4) 0.076(6) 0.021(4) 0.044(4) 0.009(4) C302 0.066(5) 0.044(5) 0.073(6) 0.016(4) 0.053(4) 0.012(4) C303 0.093(6) 0.064(6) 0.103(8) 0.036(6) 0.081(6) 0.020(5) C304 0.061(4) 0.065(6) 0.056(5) 0.019(5) 0.043(4) 0.010(5) C305 0.063(5) 0.049(5) 0.077(7) 0.002(5) 0.048(5) -0.003(5) C306 0.069(5) 0.035(5) 0.084(7) 0.011(5) 0.055(5) 0.010(4) C307 0.087(6) 0.042(5) 0.064(6) 0.011(4) 0.057(5) 0.017(5) N311 0.037(3) 0.033(3) 0.046(4) -0.001(3) 0.030(3) 0.000(3) C312 0.031(3) 0.040(4) 0.032(4) -0.002(3) 0.018(3) 0.000(3) C313 0.050(4) 0.035(4) 0.047(5) 0.004(4) 0.034(3) 0.009(3) C314 0.053(4) 0.043(5) 0.042(4) 0.001(4) 0.030(4) 0.000(4) C315 0.038(3) 0.046(5) 0.048(4) 0.002(4) 0.029(3) 0.001(4) C316 0.040(3) 0.042(4) 0.043(4) 0.007(4) 0.030(3) 0.005(3) N321 0.036(2) 0.036(3) 0.033(3) 0.000(3) 0.023(2) -0.005(3) C322 0.037(3) 0.046(4) 0.033(4) -0.003(3) 0.023(3) 0.002(3) C323 0.042(4) 0.059(5) 0.043(5) -0.005(4) 0.029(3) 0.001(4) C324 0.044(3) 0.062(6) 0.041(4) 0.007(4) 0.031(3) 0.004(4) N325 0.034(3) 0.046(4) 0.037(3) 0.002(3) 0.026(2) -0.001(3) C326 0.031(3) 0.043(4) 0.043(4) 0.008(3) 0.025(3) 0.000(3) C331 0.024(3) 0.044(4) 0.038(4) 0.008(4) 0.017(3) -0.002(3) C332 0.036(4) 0.046(5) 0.058(5) 0.015(4) 0.029(4) -0.002(4) C333 0.032(4) 0.067(6) 0.054(5) 0.022(5) 0.020(4) -0.002(4) C334 0.026(4) 0.064(6) 0.062(6) 0.029(5) 0.019(4) 0.006(4) C335 0.031(4) 0.047(5) 0.043(5) 0.014(4) 0.017(3) 0.000(3) C336 0.029(3) 0.047(4) 0.045(4) 0.015(4) 0.024(3) 0.005(3) N341 0.038(2) 0.038(3) 0.036(3) 0.007(3) 0.027(2) 0.002(3) C342 0.042(3) 0.036(4) 0.049(4) -0.003(3) 0.034(3) -0.005(3) C343 0.047(4) 0.049(5) 0.044(4) -0.009(4) 0.032(3) -0.004(4) C344 0.043(3) 0.053(5) 0.050(4) 0.012(4) 0.034(3) 0.003(4) N345 0.035(3) 0.043(4) 0.041(3) 0.001(3) 0.028(3) -0.003(3) C346 0.027(3) 0.042(4) 0.030(4) 0.008(3) 0.014(3) 0.003(3) N351 0.042(3) 0.036(3) 0.047(4) 0.000(3) 0.033(3) -0.001(3) C352 0.033(3) 0.039(4) 0.049(4) -0.003(4) 0.029(3) -0.001(3) C353 0.049(4) 0.045(5) 0.060(5) -0.010(4) 0.042(4) -0.008(4) C354 0.059(4) 0.041(5) 0.068(6) 0.001(4) 0.048(4) 0.000(4) C355 0.050(4) 0.046(5) 0.048(5) 0.009(4) 0.035(3) 0.000(4) C356 0.045(4) 0.040(4) 0.046(4) 0.004(4) 0.032(3) -0.005(3) C361 0.054(5) 0.042(5) 0.053(5) 0.009(4) 0.031(4) -0.007(4) C362 0.065(5) 0.033(4) 0.061(6) 0.002(4) 0.042(4) -0.008(4) C363 0.068(5) 0.078(7) 0.054(6) 0.011(6) 0.039(5) -0.018(6) C364 0.083(7) 0.060(6) 0.061(7) 0.006(5) 0.045(5) -0.013(6) C365 0.056(6) 0.063(7) 0.064(7) 0.011(6) 0.028(5) 0.000(5) C366 0.075(6) 0.040(5) 0.082(8) 0.001(5) 0.054(6) -0.006(5) C367 0.077(5) 0.043(5) 0.074(7) -0.008(5) 0.056(5) -0.018(4) C401 0.062(5) 0.060(6) 0.038(4) -0.001(4) 0.034(4) 0.004(5) C402 0.061(5) 0.069(6) 0.045(5) -0.009(5) 0.038(4) 0.001(5) C403 0.050(5) 0.070(7) 0.038(5) -0.007(5) 0.019(4) 0.011(5) C404 0.066(6) 0.081(8) 0.048(5) 0.001(6) 0.035(5) 0.015(6) C405 0.067(6) 0.081(8) 0.054(6) 0.013(6) 0.039(5) 0.019(6) C406 0.064(5) 0.086(8) 0.045(5) -0.013(6) 0.034(4) 0.009(6) C407 0.064(5) 0.086(8) 0.055(6) -0.012(5) 0.047(4) -0.001(5) N411 0.032(3) 0.041(3) 0.040(3) -0.005(3) 0.023(2) -0.003(3) C412 0.034(3) 0.031(3) 0.038(4) 0.009(3) 0.025(3) 0.004(3) C413 0.040(3) 0.048(5) 0.039(4) -0.009(4) 0.026(3) -0.005(4) C414 0.043(4) 0.053(5) 0.039(4) -0.011(4) 0.027(3) -0.008(4) C415 0.054(4) 0.050(5) 0.041(4) 0.000(4) 0.035(3) 0.001(4) C416 0.032(3) 0.042(4) 0.045(4) -0.006(4) 0.022(3) -0.001(3) N421 0.033(3) 0.046(4) 0.034(3) 0.003(3) 0.021(2) 0.000(3) C422 0.036(3) 0.036(4) 0.042(4) 0.002(3) 0.027(3) 0.005(3) C423 0.035(3) 0.046(4) 0.055(5) -0.001(4) 0.031(3) -0.001(3) C424 0.039(4) 0.055(5) 0.044(5) -0.001(4) 0.025(3) 0.001(4) N425 0.028(3) 0.042(4) 0.035(3) -0.001(3) 0.017(2) 0.001(3) C426 0.044(4) 0.032(4) 0.037(4) 0.006(3) 0.023(3) 0.006(3) C431 0.041(4) 0.035(4) 0.030(4) -0.001(3) 0.018(3) -0.002(3) C432 0.062(5) 0.043(5) 0.040(5) 0.007(4) 0.029(4) 0.007(4) C433 0.077(6) 0.035(5) 0.043(5) -0.006(4) 0.032(4) -0.009(4) C501 0.029(3) 0.065(6) 0.057(5) 0.022(5) 0.025(4) 0.022(4) C502 0.043(4) 0.058(6) 0.072(6) 0.004(5) 0.037(4) 0.005(4) C503 0.067(5) 0.054(5) 0.095(7) 0.032(5) 0.064(5) 0.028(4) C504 0.064(5) 0.079(7) 0.097(8) 0.039(6) 0.062(5) 0.032(5) C505 0.049(5) 0.079(8) 0.063(6) 0.014(6) 0.035(4) 0.012(5) C506 0.042(4) 0.077(7) 0.077(6) 0.013(6) 0.041(4) 0.011(5) C507 0.033(4) 0.056(6) 0.077(7) -0.006(5) 0.032(4) -0.002(4) N511 0.037(3) 0.032(3) 0.049(4) 0.001(3) 0.028(3) 0.002(3) C512 0.036(3) 0.046(4) 0.031(4) -0.001(3) 0.023(3) 0.003(3) C513 0.040(3) 0.040(4) 0.061(5) -0.010(4) 0.036(4) -0.008(3) C514 0.030(3) 0.051(5) 0.053(5) 0.000(4) 0.027(3) 0.002(4) C515 0.042(4) 0.045(5) 0.051(5) 0.007(4) 0.032(3) 0.009(4) C516 0.034(3) 0.039(4) 0.052(5) 0.003(4) 0.030(3) 0.000(3) N521 0.028(3) 0.033(3) 0.037(3) 0.000(3) 0.020(2) 0.002(2) C522 0.040(3) 0.030(4) 0.049(4) 0.000(3) 0.032(3) 0.001(3) C523 0.048(4) 0.046(5) 0.046(5) -0.006(4) 0.035(3) -0.003(4) C524 0.060(4) 0.037(4) 0.074(6) 0.003(4) 0.051(4) 0.007(4) N525 0.035(3) 0.038(3) 0.035(3) 0.005(3) 0.024(2) 0.004(3) C526 0.037(3) 0.053(5) 0.035(4) 0.008(4) 0.027(3) 0.008(3) C531 0.042(3) 0.053(5) 0.035(4) 0.007(4) 0.028(3) 0.014(4) C532 0.044(4) 0.059(5) 0.046(5) 0.018(4) 0.031(3) 0.021(4) C533 0.061(4) 0.093(8) 0.052(5) 0.019(5) 0.044(4) 0.037(5) B1 0.060(9) 0.044(8) 0.065(11) 0.000 0.033(8) 0.000 F1A 0.225(8) 0.070(5) 0.256(11) -0.051(6) 0.207(8) -0.030(6) F1B 0.216(11) 0.078(6) 0.147(9) 0.017(6) 0.126(8) -0.021(7) B2 0.076(8) 0.068(10) 0.057(9) 0.000 0.052(7) 0.000 F2A 0.141(5) 0.205(12) 0.155(7) 0.015(8) 0.131(5) 0.014(8) F2B 0.151(8) 0.243(16) 0.077(6) 0.023(8) 0.080(5) 0.061(9) B3 0.031(4) 0.035(6) 0.034(6) 0.000 0.023(4) 0.000 F3A 0.041(2) 0.046(3) 0.048(3) 0.009(2) 0.0298(19) 0.005(2) F3B 0.040(2) 0.047(3) 0.050(3) 0.000(2) 0.0314(19) -0.006(2) B4 0.044(7) 0.080(12) 0.064(11) 0.000 0.030(7) 0.000 F4A 0.062(4) 0.152(10) 0.142(9) 0.001(8) 0.042(5) 0.043(5) F4B 0.071(5) 0.140(9) 0.150(8) 0.063(7) 0.060(5) 0.043(5) C2 0.195(18) 0.18(3) 0.16(2) -0.13(2) 0.152(17) -0.16(2) Cl2A 0.079(3) 0.071(4) 0.188(7) 0.038(4) 0.098(4) 0.025(3) Cl2B 0.0453(16) 0.073(3) 0.058(2) 0.025(2) 0.0397(16) 0.0142(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N111 2.119(7) . ? Zn1 N311 2.124(7) . ? Zn1 N211 2.125(6) . ? Zn1 N221 2.243(7) . ? Zn1 N121 2.261(5) . ? Zn1 N321 2.270(7) . ? Zn2 N411 2.114(7) . ? Zn2 N351 2.120(7) . ? Zn2 N511 2.121(7) . ? Zn2 N421 2.241(6) . ? Zn2 N341 2.248(6) . ? Zn2 N521 2.255(7) . ? C101 C115 1.508(10) . ? C101 C105 1.542(15) . ? C101 C102 1.561(15) . ? C102 C103 1.516(16) . ? C102 C106 1.524(16) . ? C102 C104 1.541(13) . ? C105 C106 1.559(16) . ? C106 C107 1.567(13) . ? C107 C114 1.546(14) . ? N111 C112 1.369(9) . ? N111 C116 1.369(10) . ? C112 C113 1.358(13) . ? C112 C122 1.461(11) . ? C113 C114 1.346(12) . ? C114 C115 1.432(12) . ? C115 C116 1.348(13) . ? N121 C122 1.320(11) . ? N121 N125 1.361(8) . ? C122 C123 1.423(10) . ? C123 C124 1.362(15) . ? C124 N125 1.375(12) . ? N125 C126 1.429(12) . ? C126 C131 1.510(11) . ? C131 C132 1.395(12) . ? C131 C131 1.434(18) 2 ? C132 C133 1.369(13) . ? C133 C133 1.39(2) 2 ? C201 C215 1.522(12) . ? C201 C202 1.570(14) . ? C201 C205 1.575(16) . ? C202 C206 1.496(17) . ? C202 C203 1.504(16) . ? C202 C204 1.546(14) . ? C205 C206 1.540(17) . ? C206 C207 1.550(16) . ? C207 C214 1.528(13) . ? N211 C212 1.339(11) . ? N211 C216 1.368(10) . ? C212 C213 1.402(11) . ? C212 C222 1.454(11) . ? C213 C214 1.410(13) . ? C214 C215 1.404(14) . ? C215 C216 1.361(12) . ? N221 C222 1.345(10) . ? N221 N225 1.375(9) . ? C222 C223 1.398(12) . ? C223 C224 1.343(13) . ? C224 N225 1.381(12) . ? N225 C226 1.444(10) . ? C226 C231 1.503(12) . ? C231 C232 1.395(12) . ? C231 C531 1.414(11) 2 ? C232 C233 1.360(14) . ? C233 C533 1.374(14) 2 ? C301 C315 1.504(14) . ? C301 C305 1.553(16) . ? C301 C302 1.575(13) . ? C302 C306 1.497(17) . ? C302 C304 1.508(14) . ? C302 C303 1.546(15) . ? C305 C306 1.566(15) . ? C306 C307 1.556(16) . ? C307 C314 1.543(13) . ? N311 C316 1.361(11) . ? N311 C312 1.382(12) . ? C312 C313 1.399(12) . ? C312 C322 1.446(13) . ? C313 C314 1.347(14) . ? C314 C315 1.438(14) . ? C315 C316 1.368(14) . ? N321 C322 1.339(12) . ? N321 N325 1.342(10) . ? C322 C323 1.419(14) . ? C323 C324 1.347(15) . ? C324 N325 1.367(12) . ? N325 C326 1.446(11) . ? C326 C331 1.499(11) . ? C331 C336 1.382(12) . ? C331 C332 1.390(11) . ? C332 C333 1.378(13) . ? C333 C334 1.365(15) . ? C334 C335 1.384(12) . ? C335 C336 1.402(11) . ? C336 C346 1.513(11) . ? N341 N345 1.350(9) . ? N341 C342 1.361(11) . ? C342 C343 1.395(13) . ? C342 C352 1.459(12) . ? C343 C344 1.357(14) . ? C344 N345 1.382(12) . ? N345 C346 1.449(11) . ? N351 C352 1.331(12) . ? N351 C356 1.358(11) . ? C352 C353 1.391(13) . ? C353 C354 1.353(14) . ? C354 C355 1.449(15) . ? C354 C367 1.524(14) . ? C355 C356 1.360(14) . ? C355 C361 1.496(13) . ? C361 C365 1.556(17) . ? C361 C362 1.600(14) . ? C362 C363 1.510(15) . ? C362 C366 1.525(17) . ? C362 C364 1.569(15) . ? C365 C366 1.567(18) . ? C366 C367 1.549(16) . ? C401 C415 1.479(13) . ? C401 C402 1.597(14) . ? C401 C405 1.607(17) . ? C402 C406 1.470(18) . ? C402 C403 1.497(17) . ? C402 C404 1.554(14) . ? C405 C406 1.586(16) . ? C406 C407 1.554(15) . ? C407 C414 1.525(14) . ? N411 C416 1.366(10) . ? N411 C412 1.367(9) . ? C412 C413 1.378(12) . ? C412 C422 1.443(11) . ? C413 C414 1.383(12) . ? C414 C415 1.439(12) . ? C415 C416 1.376(13) . ? N421 C422 1.361(11) . ? N421 N425 1.373(9) . ? C422 C423 1.411(11) . ? C423 C424 1.335(14) . ? C424 N425 1.376(11) . ? N425 C426 1.455(12) . ? C426 C431 1.503(12) . ? C431 C431 1.380(19) 2 ? C431 C432 1.387(14) . ? C432 C433 1.357(15) . ? C433 C433 1.35(3) 2 ? C501 C515 1.487(12) . ? C501 C505 1.559(16) . ? C501 C502 1.582(15) . ? C502 C506 1.512(17) . ? C502 C503 1.529(17) . ? C502 C504 1.573(14) . ? C505 C506 1.547(17) . ? C506 C507 1.539(15) . ? C507 C514 1.519(12) . ? N511 C512 1.352(11) . ? N511 C516 1.371(10) . ? C512 C513 1.389(11) . ? C512 C522 1.476(11) . ? C513 C514 1.388(12) . ? C514 C515 1.448(14) . ? C515 C516 1.358(12) . ? N521 C522 1.335(10) . ? N521 N525 1.357(9) . ? C522 C523 1.417(12) . ? C523 C524 1.352(13) . ? C524 N525 1.366(12) . ? N525 C526 1.442(9) . ? C526 C531 1.495(11) . ? C531 C532 1.397(13) . ? C531 C231 1.414(11) 2 ? C532 C533 1.386(13) . ? C533 C233 1.374(14) 2 ? B1 F1A 1.331(15) . ? B1 F1A 1.331(15) 2 ? B1 F1B 1.357(16) 2 ? B1 F1B 1.357(16) . ? B2 F2A 1.324(16) . ? B2 F2A 1.324(16) 2_756 ? B2 F2B 1.329(18) 2_756 ? B2 F2B 1.329(18) . ? B3 F3A 1.362(9) . ? B3 F3A 1.362(9) 2_657 ? B3 F3B 1.401(9) . ? B3 F3B 1.401(9) 2_657 ? B4 F4B 1.329(16) 2_556 ? B4 F4B 1.329(16) . ? B4 F4A 1.358(17) . ? B4 F4A 1.358(17) 2_556 ? B5A F5B 1.383(17) . ? B5A F5C 1.383(18) . ? B5A F5D 1.388(18) . ? B5A F5A 1.401(17) . ? B5B F5E 1.359(16) . ? B5B F5H 1.372(16) . ? B5B F5F 1.392(16) . ? B5B F5G 1.423(16) . ? B6A F6A 1.368(15) . ? B6A F6D 1.379(15) . ? B6A F6C 1.396(15) . ? B6A F6B 1.419(15) . ? B6B F6E 1.374(16) . ? B6B F6H 1.377(16) . ? B6B F6G 1.390(16) . ? B6B F6F 1.391(17) . ? C1 Cl1A 1.68(3) . ? C1 Cl1B 1.72(3) . ? C2 Cl2A 1.49(4) . ? C2 Cl2B 1.93(4) . ? C3 Cl3A 1.58(3) . ? C3 Cl3B 1.77(3) . ? C4 Cl4A 1.72(3) . ? C4 Cl4B 1.83(3) . ? C5 Cl5B 1.66(3) . ? C5 Cl5A 1.78(3) . ? C6 Cl6B 1.59(3) . ? C6 Cl6A 1.79(3) . ? 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 N111 Zn1 N311 98.1(3) . . ? N111 Zn1 N211 98.5(3) . . ? N311 Zn1 N211 98.5(3) . . ? N111 Zn1 N221 90.1(3) . . ? N311 Zn1 N221 170.8(3) . . ? N211 Zn1 N221 76.1(2) . . ? N111 Zn1 N121 75.8(2) . . ? N311 Zn1 N121 90.7(2) . . ? N211 Zn1 N121 169.9(3) . . ? N221 Zn1 N121 95.4(2) . . ? N111 Zn1 N321 170.4(2) . . ? N311 Zn1 N321 77.0(3) . . ? N211 Zn1 N321 90.4(3) . . ? N221 Zn1 N321 95.5(3) . . ? N121 Zn1 N321 95.9(2) . . ? N411 Zn2 N351 98.7(3) . . ? N411 Zn2 N511 98.5(3) . . ? N351 Zn2 N511 98.8(3) . . ? N411 Zn2 N421 76.4(2) . . ? N351 Zn2 N421 90.3(3) . . ? N511 Zn2 N421 170.2(3) . . ? N411 Zn2 N341 170.5(2) . . ? N351 Zn2 N341 76.2(3) . . ? N511 Zn2 N341 90.3(3) . . ? N421 Zn2 N341 95.5(2) . . ? N411 Zn2 N521 90.1(3) . . ? N351 Zn2 N521 170.4(3) . . ? N511 Zn2 N521 76.1(2) . . ? N421 Zn2 N521 95.4(2) . . ? N341 Zn2 N521 95.6(3) . . ? C115 C101 C105 106.2(8) . . ? C115 C101 C102 110.0(8) . . ? C105 C101 C102 86.1(8) . . ? C103 C102 C106 119.0(8) . . ? C103 C102 C104 109.5(9) . . ? C106 C102 C104 111.2(9) . . ? C103 C102 C101 118.5(9) . . ? C106 C102 C101 87.3(8) . . ? C104 C102 C101 109.7(8) . . ? C101 C105 C106 86.7(8) . . ? C102 C106 C105 86.8(8) . . ? C102 C106 C107 111.2(9) . . ? C105 C106 C107 109.4(9) . . ? C114 C107 C106 109.4(8) . . ? C112 N111 C116 116.3(7) . . ? C112 N111 Zn1 117.8(5) . . ? C116 N111 Zn1 125.3(5) . . ? C113 C112 N111 122.3(7) . . ? C113 C112 C122 123.9(7) . . ? N111 C112 C122 113.8(7) . . ? C114 C113 C112 120.9(8) . . ? C113 C114 C115 118.7(9) . . ? C113 C114 C107 123.7(8) . . ? C115 C114 C107 117.6(8) . . ? C116 C115 C114 117.6(7) . . ? C116 C115 C101 125.0(8) . . ? C114 C115 C101 117.4(8) . . ? C115 C116 N111 124.0(7) . . ? C122 N121 N125 106.8(6) . . ? C122 N121 Zn1 111.4(4) . . ? N125 N121 Zn1 141.2(5) . . ? N121 C122 C123 111.0(7) . . ? N121 C122 C112 120.5(6) . . ? C123 C122 C112 128.5(8) . . ? C124 C123 C122 104.2(8) . . ? C123 C124 N125 108.6(7) . . ? N121 N125 C124 109.3(7) . . ? N121 N125 C126 123.4(6) . . ? C124 N125 C126 127.3(7) . . ? N125 C126 C131 115.1(7) . . ? C132 C131 C131 119.5(5) . 2 ? C132 C131 C126 122.6(8) . . ? C131 C131 C126 117.8(5) 2 . ? C133 C132 C131 119.1(9) . . ? C132 C133 C133 121.2(6) . 2 ? C215 C201 C202 108.3(8) . . ? C215 C201 C205 105.5(9) . . ? C202 C201 C205 85.3(8) . . ? C206 C202 C203 121.1(10) . . ? C206 C202 C204 110.8(9) . . ? C203 C202 C204 108.6(10) . . ? C206 C202 C201 87.3(8) . . ? C203 C202 C201 118.5(8) . . ? C204 C202 C201 108.9(9) . . ? C206 C205 C201 85.6(9) . . ? C202 C206 C205 89.1(10) . . ? C202 C206 C207 111.5(9) . . ? C205 C206 C207 109.9(9) . . ? C214 C207 C206 108.8(9) . . ? C212 N211 C216 118.5(7) . . ? C212 N211 Zn1 116.4(5) . . ? C216 N211 Zn1 124.6(5) . . ? N211 C212 C213 122.4(8) . . ? N211 C212 C222 117.1(6) . . ? C213 C212 C222 120.4(8) . . ? C212 C213 C214 118.0(9) . . ? C215 C214 C213 119.0(8) . . ? C215 C214 C207 118.7(8) . . ? C213 C214 C207 122.3(9) . . ? C216 C215 C214 118.6(8) . . ? C216 C215 C201 123.9(9) . . ? C214 C215 C201 117.3(8) . . ? C215 C216 N211 123.1(8) . . ? C222 N221 N225 104.5(6) . . ? C222 N221 Zn1 112.1(5) . . ? N225 N221 Zn1 142.9(5) . . ? N221 C222 C223 111.8(7) . . ? N221 C222 C212 117.6(7) . . ? C223 C222 C212 130.6(7) . . ? C224 C223 C222 105.5(8) . . ? C223 C224 N225 108.4(8) . . ? N221 N225 C224 109.8(6) . . ? N221 N225 C226 122.0(6) . . ? C224 N225 C226 128.2(7) . . ? N225 C226 C231 115.4(7) . . ? C232 C231 C531 120.0(8) . 2 ? C232 C231 C226 122.7(7) . . ? C531 C231 C226 117.2(7) 2 . ? C233 C232 C231 119.8(8) . . ? C232 C233 C533 120.9(9) . 2 ? C315 C301 C305 106.0(9) . . ? C315 C301 C302 108.3(8) . . ? C305 C301 C302 85.3(8) . . ? C306 C302 C304 120.9(9) . . ? C306 C302 C303 111.6(9) . . ? C304 C302 C303 107.7(9) . . ? C306 C302 C301 88.3(8) . . ? C304 C302 C301 118.7(8) . . ? C303 C302 C301 108.3(9) . . ? C301 C305 C306 86.7(8) . . ? C302 C306 C307 112.0(9) . . ? C302 C306 C305 87.5(8) . . ? C307 C306 C305 108.4(8) . . ? C314 C307 C306 109.4(8) . . ? C316 N311 C312 118.8(7) . . ? C316 N311 Zn1 124.8(6) . . ? C312 N311 Zn1 115.7(5) . . ? N311 C312 C313 120.1(8) . . ? N311 C312 C322 115.9(7) . . ? C313 C312 C322 123.8(8) . . ? C314 C313 C312 120.9(9) . . ? C313 C314 C315 119.1(9) . . ? C313 C314 C307 123.3(9) . . ? C315 C314 C307 117.6(9) . . ? C316 C315 C314 118.2(9) . . ? C316 C315 C301 124.1(9) . . ? C314 C315 C301 117.6(9) . . ? N311 C316 C315 122.6(8) . . ? C322 N321 N325 106.3(7) . . ? C322 N321 Zn1 110.2(5) . . ? N325 N321 Zn1 142.8(6) . . ? N321 C322 C323 110.2(8) . . ? N321 C322 C312 120.6(8) . . ? C323 C322 C312 129.0(8) . . ? C324 C323 C322 104.5(9) . . ? C323 C324 N325 108.9(8) . . ? N321 N325 C324 110.1(7) . . ? N321 N325 C326 122.1(7) . . ? C324 N325 C326 127.8(8) . . ? N325 C326 C331 115.8(7) . . ? C336 C331 C332 120.5(7) . . ? C336 C331 C326 118.4(7) . . ? C332 C331 C326 121.1(8) . . ? C333 C332 C331 118.2(9) . . ? C334 C333 C332 122.0(9) . . ? C333 C334 C335 120.5(9) . . ? C334 C335 C336 118.4(9) . . ? C331 C336 C335 120.3(7) . . ? C331 C336 C346 118.6(7) . . ? C335 C336 C346 121.1(8) . . ? N345 N341 C342 105.2(6) . . ? N345 N341 Zn2 143.2(6) . . ? C342 N341 Zn2 110.9(5) . . ? N341 C342 C343 110.4(7) . . ? N341 C342 C352 118.7(7) . . ? C343 C342 C352 130.9(8) . . ? C344 C343 C342 106.4(8) . . ? C343 C344 N345 106.9(8) . . ? N341 N345 C344 111.1(7) . . ? N341 N345 C346 122.2(7) . . ? C344 N345 C346 126.7(7) . . ? N345 C346 C336 115.7(6) . . ? C352 N351 C356 116.9(8) . . ? C352 N351 Zn2 117.8(6) . . ? C356 N351 Zn2 124.7(6) . . ? N351 C352 C353 122.6(8) . . ? N351 C352 C342 115.7(7) . . ? C353 C352 C342 121.8(8) . . ? C354 C353 C352 120.6(9) . . ? C353 C354 C355 117.8(9) . . ? C353 C354 C367 124.3(10) . . ? C355 C354 C367 117.8(9) . . ? C356 C355 C354 116.6(9) . . ? C356 C355 C361 125.8(10) . . ? C354 C355 C361 117.4(9) . . ? N351 C356 C355 125.0(9) . . ? C355 C361 C365 106.0(10) . . ? C355 C361 C362 108.8(8) . . ? C365 C361 C362 85.4(8) . . ? C363 C362 C366 120.7(11) . . ? C363 C362 C364 109.3(9) . . ? C366 C362 C364 112.0(9) . . ? C363 C362 C361 117.8(8) . . ? C366 C362 C361 87.0(8) . . ? C364 C362 C361 108.1(9) . . ? C361 C365 C366 87.1(8) . . ? C362 C366 C367 110.4(9) . . ? C362 C366 C365 87.6(10) . . ? C367 C366 C365 110.3(9) . . ? C354 C367 C366 109.9(9) . . ? C415 C401 C402 107.4(8) . . ? C415 C401 C405 105.0(8) . . ? C402 C401 C405 85.2(8) . . ? C406 C402 C403 119.4(9) . . ? C406 C402 C404 110.8(10) . . ? C403 C402 C404 110.2(9) . . ? C406 C402 C401 88.3(9) . . ? C403 C402 C401 118.3(9) . . ? C404 C402 C401 107.9(8) . . ? C406 C405 C401 84.0(9) . . ? C402 C406 C407 113.1(11) . . ? C402 C406 C405 90.3(9) . . ? C407 C406 C405 108.1(9) . . ? C414 C407 C406 108.5(8) . . ? C416 N411 C412 117.4(7) . . ? C416 N411 Zn2 125.1(5) . . ? C412 N411 Zn2 116.9(5) . . ? N411 C412 C413 122.0(7) . . ? N411 C412 C422 115.9(6) . . ? C413 C412 C422 122.1(6) . . ? C412 C413 C414 120.2(7) . . ? C413 C414 C415 119.0(8) . . ? C413 C414 C407 123.3(8) . . ? C415 C414 C407 117.6(8) . . ? C416 C415 C414 116.6(8) . . ? C416 C415 C401 124.5(8) . . ? C414 C415 C401 118.8(8) . . ? N411 C416 C415 124.4(7) . . ? C422 N421 N425 104.6(6) . . ? C422 N421 Zn2 111.7(5) . . ? N425 N421 Zn2 142.8(5) . . ? N421 C422 C423 110.5(8) . . ? N421 C422 C412 118.3(6) . . ? C423 C422 C412 131.3(8) . . ? C424 C423 C422 106.0(8) . . ? C423 C424 N425 108.6(7) . . ? N421 N425 C424 110.2(7) . . ? N421 N425 C426 122.3(6) . . ? C424 N425 C426 127.5(7) . . ? N425 C426 C431 115.4(7) . . ? C431 C431 C432 120.0(6) 2 . ? C431 C431 C426 117.9(5) 2 . ? C432 C431 C426 122.0(9) . . ? C433 C432 C431 118.5(11) . . ? C433 C433 C432 121.5(7) 2 . ? C515 C501 C505 108.0(9) . . ? C515 C501 C502 109.6(9) . . ? C505 C501 C502 84.8(8) . . ? C506 C502 C503 121.6(10) . . ? C506 C502 C504 111.0(9) . . ? C503 C502 C504 109.7(9) . . ? C506 C502 C501 87.0(8) . . ? C503 C502 C501 117.1(8) . . ? C504 C502 C501 108.3(9) . . ? C506 C505 C501 86.6(9) . . ? C502 C506 C507 111.0(9) . . ? C502 C506 C505 87.7(9) . . ? C507 C506 C505 110.4(9) . . ? C514 C507 C506 110.1(9) . . ? C512 N511 C516 116.6(6) . . ? C512 N511 Zn2 117.9(5) . . ? C516 N511 Zn2 125.0(5) . . ? N511 C512 C513 124.0(7) . . ? N511 C512 C522 114.4(6) . . ? C513 C512 C522 121.5(8) . . ? C514 C513 C512 118.6(8) . . ? C513 C514 C515 118.4(7) . . ? C513 C514 C507 123.5(9) . . ? C515 C514 C507 118.0(8) . . ? C516 C515 C514 117.9(8) . . ? C516 C515 C501 125.9(9) . . ? C514 C515 C501 116.1(8) . . ? C515 C516 N511 124.3(8) . . ? C522 N521 N525 105.9(6) . . ? C522 N521 Zn2 111.4(5) . . ? N525 N521 Zn2 142.1(5) . . ? N521 C522 C523 110.6(7) . . ? N521 C522 C512 119.6(7) . . ? C523 C522 C512 129.8(7) . . ? C524 C523 C522 104.8(8) . . ? C523 C524 N525 108.5(8) . . ? N521 N525 C524 110.2(6) . . ? N521 N525 C526 122.8(7) . . ? C524 N525 C526 126.9(7) . . ? N525 C526 C531 114.5(7) . . ? C532 C531 C231 118.7(7) . 2 ? C532 C531 C526 122.7(7) . . ? C231 C531 C526 118.5(7) 2 . ? C533 C532 C531 119.5(8) . . ? C233 C533 C532 120.9(10) 2 . ? F1A B1 F1A 107.0(16) . 2 ? F1A B1 F1B 109.0(8) . 2 ? F1A B1 F1B 114.7(9) 2 2 ? F1A B1 F1B 114.7(9) . . ? F1A B1 F1B 109.0(8) 2 . ? F1B B1 F1B 102.5(17) 2 . ? F2A B2 F2A 112.2(19) . 2_756 ? F2A B2 F2B 114.1(9) . 2_756 ? F2A B2 F2B 104.4(7) 2_756 2_756 ? F2A B2 F2B 104.4(7) . . ? F2A B2 F2B 114.1(9) 2_756 . ? F2B B2 F2B 108(2) 2_756 . ? F3A B3 F3A 110.7(10) . 2_657 ? F3A B3 F3B 109.6(3) . . ? F3A B3 F3B 109.6(3) 2_657 . ? F3A B3 F3B 109.6(3) . 2_657 ? F3A B3 F3B 109.6(3) 2_657 2_657 ? F3B B3 F3B 107.7(10) . 2_657 ? F4B B4 F4B 119(2) 2_556 . ? F4B B4 F4A 103.9(7) 2_556 . ? F4B B4 F4A 108.7(8) . . ? F4B B4 F4A 108.7(8) 2_556 2_556 ? F4B B4 F4A 103.9(7) . 2_556 ? F4A B4 F4A 113(2) . 2_556 ? F5B B5A F5C 114.5(16) . . ? F5B B5A F5D 108.9(15) . . ? F5C B5A F5D 107.9(15) . . ? F5B B5A F5A 106.0(15) . . ? F5C B5A F5A 107.6(15) . . ? F5D B5A F5A 111.9(17) . . ? F5E B5B F5H 117.7(15) . . ? F5E B5B F5F 110.4(14) . . ? F5H B5B F5F 106.3(13) . . ? F5E B5B F5G 106.1(13) . . ? F5H B5B F5G 106.3(14) . . ? F5F B5B F5G 110.0(15) . . ? F6A B6A F6D 115.8(14) . . ? F6A B6A F6C 107.4(12) . . ? F6D B6A F6C 109.9(13) . . ? F6A B6A F6B 106.4(13) . . ? F6D B6A F6B 105.2(13) . . ? F6C B6A F6B 112.2(14) . . ? F6E B6B F6H 108.1(14) . . ? F6E B6B F6G 115.0(15) . . ? F6H B6B F6G 108.0(14) . . ? F6E B6B F6F 109.0(14) . . ? F6H B6B F6F 111.6(15) . . ? F6G B6B F6F 105.2(14) . . ? Cl1A C1 Cl1B 110.4(15) . . ? Cl2A C2 Cl2B 112(2) . . ? Cl3A C3 Cl3B 114(2) . . ? Cl4A C4 Cl4B 104.7(14) . . ? Cl5B C5 Cl5A 108.9(16) . . ? Cl6B C6 Cl6A 111.0(16) . . ? _diffrn_measured_fraction_theta_max 0.862 _diffrn_reflns_theta_full 69.91 _diffrn_measured_fraction_theta_full 0.862 _refine_diff_density_max 1.139 _refine_diff_density_min -1.330 _refine_diff_density_rms 0.150 #=END